# No. atoms= 1232 GBSA E= -1127.14421 Body fields: [x y z] rBrn q rSolv scObc [fX fY fZ] AtomicNo atomName type -0.29683E+01 -0.43758E+01 -0.12745E+02 0.28142E+01 0.15920E+00 0.16250E+01 0.79000E+00 -0.15234E+01 -0.70690E+00 0.20795E+00 7 N3 472 -0.33486E+01 -0.51960E+01 -0.13195E+02 0.20070E+01 0.19840E+00 0.11500E+01 0.85000E+00 0.25167E+01 0.21265E+01 0.46416E+01 1 H 475 -0.25599E+01 -0.46348E+01 -0.11858E+02 0.43287E+01 0.19840E+00 0.11500E+01 0.85000E+00 -0.23646E+01 0.17848E+01 -0.51368E+00 1 H 475 -0.22585E+01 -0.39658E+01 -0.13335E+02 0.20337E+01 0.19840E+00 0.11500E+01 0.85000E+00 -0.30829E+01 -0.10988E+01 0.53384E+01 1 H 475 -0.40386E+01 -0.33956E+01 -0.12516E+02 0.41216E+01 0.42900E-01 0.19000E+01 0.72000E+00 0.53035E+00 -0.56960E+01 -0.31346E+01 6 CT 473 -0.44660E+01 -0.30874E+01 -0.13470E+02 0.27258E+01 0.11160E+00 0.12500E+01 0.85000E+00 0.22479E+01 -0.12049E+01 0.47232E+01 1 H1 477 -0.51990E+01 -0.39265E+01 -0.11706E+02 0.41389E+01 0.34200E-01 0.19000E+01 0.72000E+00 0.31165E+01 0.11141E-01 -0.18700E+01 6 CT 264 -0.54159E+01 -0.49338E+01 -0.12061E+02 0.29112E+01 0.24100E-01 0.12500E+01 0.85000E+00 0.22742E+01 0.10600E+01 -0.39194E+00 1 HC 265 -0.60744E+01 -0.33185E+01 -0.11934E+02 0.40065E+01 0.24100E-01 0.12500E+01 0.85000E+00 0.21948E+01 0.62980E+00 -0.20171E+00 1 HC 265 -0.49573E+01 -0.39455E+01 -0.10225E+02 0.51558E+01 0.18000E-02 0.19000E+01 0.72000E+00 0.36373E+00 0.33315E+00 -0.18195E+01 6 CT 266 -0.49287E+01 -0.29263E+01 -0.98392E+01 0.50621E+01 0.44000E-01 0.12500E+01 0.85000E+00 0.36222E+00 -0.68880E+00 -0.13063E+01 1 H1 267 -0.40314E+01 -0.44783E+01 -0.10008E+02 0.51898E+01 0.44000E-01 0.12500E+01 0.85000E+00 -0.60066E+00 0.80185E+00 -0.15335E+01 1 H1 267 -0.63784E+01 -0.48457E+01 -0.94552E+01 0.36756E+01 -0.27740E+00 0.17750E+01 0.96000E+00 -0.59548E+00 0.12540E+01 -0.11320E+01 16 S 268 -0.58586E+01 -0.48252E+01 -0.77344E+01 0.34394E+01 -0.53600E-01 0.19000E+01 0.72000E+00 -0.13318E+00 0.35040E+00 -0.20887E+00 6 CT 269 -0.66021E+01 -0.53215E+01 -0.71106E+01 0.30699E+01 0.68400E-01 0.12500E+01 0.85000E+00 0.44317E+00 -0.17789E-02 0.82893E-01 1 H1 270 -0.57496E+01 -0.37971E+01 -0.73891E+01 0.34883E+01 0.68400E-01 0.12500E+01 0.85000E+00 0.20507E+00 -0.79908E+00 -0.29698E+00 1 H1 270 -0.49010E+01 -0.53343E+01 -0.76255E+01 0.33664E+01 0.68400E-01 0.12500E+01 0.85000E+00 -0.55510E-01 -0.32259E-01 -0.22297E+00 1 H1 270 -0.33984E+01 -0.21657E+01 -0.11825E+02 0.56271E+01 0.61230E+00 0.18750E+01 0.72000E+00 0.80351E-01 -0.30160E+01 0.48084E+01 6 C 474 -0.24184E+01 -0.23457E+01 -0.11095E+02 0.48914E+01 -0.57130E+00 0.14800E+01 0.85000E+00 0.22880E+01 0.82283E-02 0.15181E+01 8 O 476 -0.39687E+01 -0.10357E+01 -0.12095E+02 0.50790E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.60031E+01 0.36914E+00 -0.69144E+01 7 N 244 -0.49050E+01 -0.10457E+01 -0.12474E+02 0.29431E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.83817E+01 0.87389E+00 0.48398E+01 1 H 247 -0.34580E+01 0.21424E+00 -0.11455E+02 0.60235E+01 -0.31000E-02 0.19000E+01 0.72000E+00 -0.10521E+01 -0.71753E+00 -0.42212E+01 6 CT 245 -0.23938E+01 0.10484E+00 -0.11246E+02 0.60019E+01 0.85000E-01 0.12500E+01 0.85000E+00 -0.15634E+01 0.10442E+01 -0.83482E+00 1 H1 249 -0.35784E+01 0.13441E+01 -0.12456E+02 0.38970E+01 -0.36000E-02 0.19000E+01 0.72000E+00 -0.13222E+00 -0.49539E+00 -0.15280E-01 6 CT 250 -0.45324E+01 0.12350E+01 -0.12972E+02 0.32127E+01 0.17100E-01 0.12500E+01 0.85000E+00 -0.21600E+00 0.49988E-01 0.38916E+00 1 HC 251 -0.28647E+01 0.11559E+01 -0.13258E+02 0.27014E+01 0.17100E-01 0.12500E+01 0.85000E+00 0.25861E+00 0.39903E+00 0.89761E-01 1 HC 251 -0.34282E+01 0.27444E+01 -0.11945E+02 0.37207E+01 -0.64500E-01 0.19000E+01 0.72000E+00 -0.69152E+00 0.44544E+00 -0.58727E+00 6 CT 252 -0.24632E+01 0.28438E+01 -0.11448E+02 0.31559E+01 0.35200E-01 0.12500E+01 0.85000E+00 -0.28827E+00 0.83476E-01 -0.90746E+00 1 HC 253 -0.42060E+01 0.29437E+01 -0.11208E+02 0.36659E+01 0.35200E-01 0.12500E+01 0.85000E+00 0.15405E+00 -0.57360E+00 -0.64369E+00 1 HC 253 -0.35184E+01 0.37543E+01 -0.13085E+02 0.27813E+01 0.69510E+00 0.18750E+01 0.72000E+00 0.43038E+01 -0.23356E+00 -0.56608E+01 6 C 254 -0.25284E+01 0.43543E+01 -0.13485E+02 0.19400E+01 -0.60860E+00 0.14800E+01 0.85000E+00 -0.68630E+01 -0.16731E+00 0.72625E+01 8 O 255 -0.47485E+01 0.39245E+01 -0.13545E+02 0.22551E+01 -0.94070E+00 0.17063E+01 0.79000E+00 -0.82435E+01 0.47928E+01 0.13393E+01 7 N 256 -0.55281E+01 0.34145E+01 -0.13155E+02 0.20115E+01 0.42510E+00 0.11500E+01 0.85000E+00 0.38247E+01 -0.15004E+01 -0.14461E+01 1 H 257 -0.49177E+01 0.45717E+01 -0.14302E+02 0.15611E+01 0.42510E+00 0.11500E+01 0.85000E+00 0.58156E+01 -0.52408E+01 0.32002E+01 1 H 257 -0.42084E+01 0.44429E+00 -0.10155E+02 0.73999E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.30509E+01 -0.28467E+00 -0.99933E+00 6 C 246 -0.54384E+01 0.21429E+00 -0.10025E+02 0.47045E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.48178E+01 -0.21354E+01 -0.48758E+00 8 O 248 -0.34586E+01 0.85424E+00 -0.91352E+01 0.91086E+01 -0.41570E+00 0.17063E+01 0.79000E+00 0.11107E+01 0.24127E+01 0.90123E+00 7 N 41 -0.24857E+01 0.10649E+01 -0.93057E+01 0.60064E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.41337E+01 -0.95322E+00 -0.45318E+00 1 H 44 -0.40697E+01 0.12544E+01 -0.78554E+01 0.10223E+02 -0.59700E-01 0.19000E+01 0.72000E+00 0.47071E+00 -0.11335E+01 -0.84003E+00 6 CT 42 -0.51433E+01 0.13825E+01 -0.79933E+01 0.70418E+01 0.86900E-01 0.12500E+01 0.85000E+00 0.89445E+00 -0.58090E+00 0.13856E+00 1 H1 46 -0.39687E+01 0.24456E+00 -0.67147E+01 0.96520E+01 0.13030E+00 0.19000E+01 0.72000E+00 -0.48575E-01 -0.12606E+01 -0.10197E+01 6 CT 47 -0.44350E+01 0.70098E+00 -0.58416E+01 0.61880E+01 0.18700E-01 0.12500E+01 0.85000E+00 0.32609E-01 0.52159E+00 -0.56020E+00 1 HC 48 -0.48187E+01 -0.10366E+01 -0.70660E+01 0.50215E+01 -0.32040E+00 0.19000E+01 0.72000E+00 -0.23454E+01 -0.10054E+01 0.19653E+01 6 CT 51 -0.47688E+01 -0.17805E+01 -0.62709E+01 0.36183E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.39720E+00 0.10160E+01 -0.15925E+01 1 HC 52 -0.44636E+01 -0.15088E+01 -0.79819E+01 0.44426E+01 0.88200E-01 0.12500E+01 0.85000E+00 -0.23090E+00 0.74942E+00 0.99548E+00 1 HC 52 -0.58696E+01 -0.78779E+00 -0.72140E+01 0.37522E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.15938E+01 -0.96493E-01 -0.76081E-01 1 HC 52 -0.24976E+01 -0.55452E-01 -0.63559E+01 0.68697E+01 -0.43000E-01 0.19000E+01 0.72000E+00 0.37849E+00 0.33027E+00 0.11146E+01 6 CT 49 -0.19145E+01 0.86468E+00 -0.63948E+01 0.55165E+01 0.23600E-01 0.12500E+01 0.85000E+00 -0.23995E+00 -0.44140E+00 0.17802E-01 1 HC 50 -0.20727E+01 -0.70923E+00 -0.71177E+01 0.52537E+01 0.23600E-01 0.12500E+01 0.85000E+00 0.11700E+00 0.63431E-01 0.43945E+00 1 HC 50 -0.23324E+01 -0.71452E+00 -0.49404E+01 0.40429E+01 -0.66000E-01 0.19000E+01 0.72000E+00 0.36745E-01 0.51726E+00 0.17757E+00 6 CT 53 -0.27401E+01 -0.53541E-01 -0.41754E+01 0.35375E+01 0.18600E-01 0.12500E+01 0.85000E+00 -0.12779E-01 -0.21506E+00 -0.53875E+00 1 HC 54 -0.28874E+01 -0.16523E+01 -0.49137E+01 0.34796E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.11143E+00 0.32332E+00 -0.33326E+00 1 HC 54 -0.12892E+01 -0.92556E+00 -0.47054E+01 0.31826E+01 0.18600E-01 0.12500E+01 0.85000E+00 -0.12613E+00 0.83737E-01 -0.32992E+00 1 HC 54 -0.34284E+01 0.26243E+01 -0.74952E+01 0.82183E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.21336E+00 -0.39235E+01 -0.51820E+00 6 C 43 -0.23984E+01 0.29043E+01 -0.80952E+01 0.52631E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.33153E+01 0.37522E+01 0.14197E+00 8 O 45 -0.40986E+01 0.32941E+01 -0.65850E+01 0.93294E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.11843E+01 0.19165E+01 0.27902E+01 7 N 107 -0.46958E+01 0.27865E+01 -0.59480E+01 0.60485E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.19948E+01 -0.31868E+00 -0.38448E+01 1 H 110 -0.35379E+01 0.46344E+01 -0.61556E+01 0.82899E+01 -0.24000E-02 0.19000E+01 0.72000E+00 -0.12999E+01 -0.19239E+00 -0.27726E+01 6 CT 108 -0.26542E+01 0.48628E+01 -0.67514E+01 0.68652E+01 0.97800E-01 0.12500E+01 0.85000E+00 -0.12847E+01 -0.49930E+00 -0.53271E+00 1 H1 112 -0.46184E+01 0.56945E+01 -0.64051E+01 0.55182E+01 -0.34300E-01 0.19000E+01 0.72000E+00 0.20812E+00 0.61242E+00 -0.29074E+00 6 CT 113 -0.42296E+01 0.66513E+01 -0.60563E+01 0.42768E+01 0.29500E-01 0.12500E+01 0.85000E+00 0.42843E+00 -0.80661E+00 -0.14493E+00 1 HC 114 -0.54872E+01 0.54446E+01 -0.57961E+01 0.49498E+01 0.29500E-01 0.12500E+01 0.85000E+00 0.23226E+00 0.23075E-01 0.52499E-01 1 HC 114 -0.50184E+01 0.58043E+01 -0.78552E+01 0.54683E+01 0.11800E-01 0.18750E+01 0.72000E+00 0.53959E+00 0.52392E+00 -0.86640E-01 6 CA 115 -0.61587E+01 0.51640E+01 -0.83149E+01 0.39274E+01 -0.12560E+00 0.18750E+01 0.72000E+00 0.23699E+00 0.82155E+00 0.69984E+00 6 CA 116 -0.67646E+01 0.45780E+01 -0.76395E+01 0.28598E+01 0.13300E+00 0.12500E+01 0.85000E+00 -0.14967E+01 -0.92983E+00 -0.83274E+00 1 HA 117 -0.64988E+01 0.52241E+01 -0.96754E+01 0.31277E+01 -0.17040E+00 0.18750E+01 0.72000E+00 0.50295E+00 0.87197E+00 0.14867E+00 6 CA 118 -0.73840E+01 0.47268E+01 -0.10043E+02 0.23442E+01 0.14300E+00 0.12500E+01 0.85000E+00 -0.70303E+00 -0.72270E+00 -0.77367E-01 1 HA 119 -0.56886E+01 0.59743E+01 -0.10506E+02 0.28462E+01 -0.10720E+00 0.18750E+01 0.72000E+00 0.29403E+00 0.50127E+00 0.67157E-01 6 CA 120 -0.59668E+01 0.59842E+01 -0.11549E+02 0.18841E+01 0.12970E+00 0.12500E+01 0.85000E+00 -0.13587E-01 -0.59293E+00 0.18844E+00 1 HA 121 -0.44980E+01 0.65847E+01 -0.10086E+02 0.29666E+01 -0.17040E+00 0.18750E+01 0.72000E+00 0.52420E+00 0.10079E+01 0.78211E+00 6 CA 118 -0.38734E+01 0.71399E+01 -0.10770E+02 0.19389E+01 0.14300E+00 0.12500E+01 0.85000E+00 -0.31451E+00 -0.10924E+01 -0.35227E+00 1 HA 119 -0.41682E+01 0.65444E+01 -0.87151E+01 0.38525E+01 -0.12560E+00 0.18750E+01 0.72000E+00 0.38854E+00 0.91644E+00 0.62807E+00 6 CA 116 -0.32710E+01 0.70030E+01 -0.83264E+01 0.28860E+01 0.13300E+00 0.12500E+01 0.85000E+00 -0.37460E+00 -0.12730E+01 -0.86790E+00 1 HA 117 -0.31584E+01 0.45543E+01 -0.47052E+01 0.81316E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.33044E+01 -0.18017E+01 -0.25809E+01 6 C 109 -0.39584E+01 0.39743E+01 -0.39552E+01 0.64048E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.32666E+01 0.61405E+00 0.68700E+01 8 O 111 -0.20483E+01 0.51344E+01 -0.42554E+01 0.94735E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.21324E+01 0.26174E+01 0.12705E+01 7 N 15 -0.14303E+01 0.55729E+01 -0.49232E+01 0.61710E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.15621E+01 -0.27664E+01 0.27831E+01 1 H 18 -0.16995E+01 0.51636E+01 -0.28545E+01 0.11094E+02 -0.87500E-01 0.19000E+01 0.72000E+00 -0.13983E+01 -0.16815E+01 -0.20810E+01 6 CT 16 -0.24756E+01 0.46527E+01 -0.22846E+01 0.89617E+01 0.96900E-01 0.12500E+01 0.85000E+00 0.24221E+01 0.63359E+00 -0.14336E+01 1 H1 20 -0.34806E+00 0.45146E+01 -0.25455E+01 0.81259E+01 0.29850E+00 0.19000E+01 0.72000E+00 -0.57138E+00 -0.21648E+01 -0.54241E+00 6 CT 21 0.41720E+00 0.51109E+01 -0.30424E+01 0.56512E+01 -0.29700E-01 0.12500E+01 0.85000E+00 0.13304E+01 0.76811E-01 0.19803E+00 1 HC 22 -0.97750E-01 0.45850E+01 -0.10541E+01 0.50296E+01 -0.31920E+00 0.19000E+01 0.72000E+00 -0.12781E+01 0.18548E+01 0.29186E+01 6 CT 23 0.85864E+00 0.41403E+01 -0.77898E+00 0.36638E+01 0.79100E-01 0.12500E+01 0.85000E+00 -0.11579E+01 0.43366E+00 -0.50422E+00 1 HC 24 -0.87320E+00 0.40678E+01 -0.48906E+00 0.41689E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.14935E+01 0.95000E+00 -0.17032E+01 1 HC 24 -0.78770E-01 0.56162E+01 -0.70144E+00 0.43060E+01 0.79100E-01 0.12500E+01 0.85000E+00 -0.26238E+00 -0.18869E+01 -0.12092E+01 1 HC 24 -0.34883E+00 0.30333E+01 -0.30054E+01 0.47550E+01 -0.31920E+00 0.19000E+01 0.72000E+00 -0.41618E+00 -0.18244E+01 0.10123E+01 6 CT 25 0.60457E+00 0.25479E+01 -0.27968E+01 0.36393E+01 0.79100E-01 0.12500E+01 0.85000E+00 -0.93666E+00 0.33193E+00 -0.10143E+01 1 HC 26 -0.53670E+00 0.29451E+01 -0.40755E+01 0.39019E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.92287E+00 -0.60690E+00 0.12803E+01 1 HC 26 -0.11284E+01 0.24617E+01 -0.25017E+01 0.37537E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.13006E+01 0.78946E+00 -0.94623E+00 1 HC 26 -0.16684E+01 0.66543E+01 -0.24552E+01 0.91266E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.35810E+01 -0.38485E+01 -0.11125E+01 6 C 17 -0.78843E+00 0.72943E+01 -0.30352E+01 0.63276E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.17642E+01 0.67573E+01 0.23403E+01 8 O 19 -0.25583E+01 0.70644E+01 -0.16153E+01 0.82638E+01 -0.34790E+00 0.17063E+01 0.79000E+00 -0.59155E+01 0.35031E+01 0.33900E+01 7 N 271 -0.30596E+01 0.63827E+01 -0.10639E+01 0.57014E+01 0.27470E+00 0.11500E+01 0.85000E+00 0.57341E+01 0.20216E+01 -0.44139E+01 1 H 274 -0.26182E+01 0.85046E+01 -0.12156E+01 0.71163E+01 -0.24000E+00 0.19000E+01 0.72000E+00 -0.62053E+01 -0.17775E+01 -0.14842E+01 6 CT 272 -0.21613E+01 0.91204E+01 -0.19904E+01 0.62857E+01 0.14260E+00 0.12500E+01 0.85000E+00 0.24795E+00 -0.17289E+01 0.95629E+00 1 H1 276 -0.40890E+01 0.88738E+01 -0.10456E+01 0.49266E+01 -0.94000E-02 0.19000E+01 0.72000E+00 0.58007E+00 -0.34121E-01 -0.42183E+00 6 CT 277 -0.45163E+01 0.82274E+01 -0.27898E+00 0.42165E+01 0.36200E-01 0.12500E+01 0.85000E+00 0.13810E+01 0.88065E+00 -0.44118E+00 1 HC 278 -0.46137E+01 0.85572E+01 -0.19471E+01 0.39425E+01 0.36200E-01 0.12500E+01 0.85000E+00 0.62236E+00 0.53634E+00 0.50303E+00 1 HC 278 -0.44275E+01 0.10335E+02 -0.73563E+00 0.36785E+01 0.18700E-01 0.19000E+01 0.72000E+00 -0.27749E+00 -0.78904E+00 0.29791E+00 6 CT 279 -0.40056E+01 0.10973E+02 -0.15121E+01 0.28310E+01 0.10300E-01 0.12500E+01 0.85000E+00 -0.16544E+00 0.14677E-02 0.52758E-01 1 HC 280 -0.40121E+01 0.10602E+02 0.23626E+00 0.29031E+01 0.10300E-01 0.12500E+01 0.85000E+00 0.47844E-01 -0.38225E+00 -0.57608E-01 1 HC 280 -0.59590E+01 0.10494E+02 -0.71510E+00 0.31874E+01 -0.47900E-01 0.19000E+01 0.72000E+00 -0.33605E+01 0.14859E+01 0.10542E+01 6 CT 281 -0.63743E+01 0.99101E+01 0.10663E+00 0.29818E+01 0.62100E-01 0.12500E+01 0.85000E+00 0.88326E+00 0.10083E+01 -0.11100E+01 1 HC 282 -0.63952E+01 0.10028E+02 -0.15988E+01 0.26898E+01 0.62100E-01 0.12500E+01 0.85000E+00 0.14129E+01 0.61645E+00 0.79329E+00 1 HC 282 -0.64476E+01 0.11915E+02 -0.60502E+00 0.25306E+01 -0.14300E-01 0.19000E+01 0.72000E+00 -0.81460E+01 -0.13843E+01 0.11438E+01 6 CT 283 -0.62112E+01 0.12468E+02 -0.15145E+01 0.19921E+01 0.11350E+00 0.12500E+01 0.85000E+00 0.31215E+00 -0.56538E+00 0.48993E+00 1 HP 284 -0.60249E+01 0.12407E+02 0.27135E+00 0.20197E+01 0.11350E+00 0.12500E+01 0.85000E+00 0.12733E+00 -0.46509E+00 -0.14859E+01 1 HP 284 -0.79405E+01 0.11914E+02 -0.44490E+00 0.20263E+01 -0.38540E+00 0.16250E+01 0.79000E+00 -0.53419E+01 -0.23454E+01 0.28303E+01 7 N3 285 -0.82893E+01 0.12860E+02 -0.37702E+00 0.15847E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.42955E+01 -0.12187E+01 -0.18209E+01 1 H 286 -0.82007E+01 0.11409E+02 0.39020E+00 0.17501E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.64978E+01 0.49304E+01 -0.72940E+01 1 H 286 -0.83766E+01 0.11476E+02 -0.12437E+01 0.17050E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.66018E+01 0.35183E+01 0.14884E+01 1 H 286 -0.18384E+01 0.86643E+01 0.64759E-01 0.66502E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.67554E+01 -0.66843E+00 -0.54555E+01 6 C 273 -0.20984E+01 0.79443E+01 0.10548E+01 0.42939E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.91320E+01 -0.14893E+01 0.82279E+01 8 O 275 -0.87843E+00 0.96243E+01 0.94702E-01 0.75059E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.41486E+01 0.21438E+01 0.95767E+00 7 N 65 -0.87843E+00 0.10334E+02 -0.62445E+00 0.47823E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.20787E+01 -0.26658E+01 0.21031E+01 1 H 68 -0.78460E-01 0.98337E+01 0.13052E+01 0.65743E+01 -0.38900E-01 0.19000E+01 0.72000E+00 -0.13427E+01 -0.14801E+01 -0.77459E+00 6 CT 66 -0.12802E+00 0.89416E+01 0.19296E+01 0.50282E+01 0.10070E+00 0.12500E+01 0.85000E+00 0.96614E+00 0.73367E+00 -0.11970E+01 1 H1 70 0.14320E+01 0.10074E+02 0.94542E+00 0.46982E+01 0.36540E+00 0.19000E+01 0.72000E+00 -0.87740E+00 0.85294E+00 -0.10789E+01 6 CT 71 0.19968E+01 0.10035E+02 0.18769E+01 0.30432E+01 0.43000E-02 0.12500E+01 0.85000E+00 -0.56682E-02 -0.24297E+00 0.13203E+01 1 H1 72 0.19520E+01 0.91639E+01 -0.18565E+00 0.34054E+01 -0.24380E+00 0.19000E+01 0.72000E+00 0.16116E+01 -0.80959E+00 -0.10100E+00 6 CT 75 0.30032E+01 0.93528E+01 -0.40349E+00 0.23324E+01 0.64200E-01 0.12500E+01 0.85000E+00 -0.14594E+00 -0.67192E+00 -0.17431E+00 1 HC 76 0.13945E+01 0.93135E+01 -0.11103E+01 0.34866E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.10595E+01 -0.10122E+01 0.17710E+00 1 HC 76 0.18622E+01 0.81113E+01 0.82974E-01 0.30141E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.38033E+00 0.32839E+00 0.12300E-01 1 HC 76 0.14301E+01 0.11454E+02 0.46515E+00 0.40810E+01 -0.67610E+00 0.15350E+01 0.85000E+00 0.99606E+01 0.51496E+01 -0.37551E+00 8 OH 73 0.23351E+01 0.11670E+02 0.22861E+00 0.20401E+01 0.41020E+00 0.10500E+01 0.85000E+00 -0.61571E+01 -0.28914E+01 0.22579E+00 1 HO 74 -0.64843E+00 0.11034E+02 0.20748E+01 0.57040E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.57599E+01 0.21713E+01 0.20653E+01 6 C 67 -0.14584E+01 0.11754E+02 0.15048E+01 0.32839E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.63464E+01 -0.13370E+01 -0.41719E+00 8 O 69 -0.17826E+00 0.11264E+02 0.32848E+01 0.58602E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.24852E+00 -0.26649E+01 0.17388E+01 7 N 27 0.65932E+00 0.10786E+02 0.35840E+01 0.31551E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.43136E+01 0.33257E+01 -0.25083E+01 1 H 30 -0.69923E+00 0.12374E+02 0.41148E+01 0.47553E+01 -0.51800E-01 0.19000E+01 0.72000E+00 0.11446E+01 -0.17065E+01 -0.79837E+00 6 CT 28 -0.17889E+01 0.12345E+02 0.41148E+01 0.44160E+01 0.92200E-01 0.12500E+01 0.85000E+00 0.16501E+01 0.18609E+00 0.31315E+00 1 H1 32 -0.38755E+00 0.12085E+02 0.55851E+01 0.36850E+01 -0.11020E+00 0.19000E+01 0.72000E+00 0.50525E-01 -0.33106E+00 -0.72692E+00 6 CT 33 -0.56731E+00 0.12999E+02 0.61512E+01 0.26395E+01 0.45700E-01 0.12500E+01 0.85000E+00 0.94064E-01 0.38833E+00 -0.48747E+00 1 HC 34 0.69001E+00 0.11946E+02 0.56738E+01 0.26914E+01 0.45700E-01 0.12500E+01 0.85000E+00 -0.39366E+00 0.23862E+00 -0.59247E-01 1 HC 34 -0.11280E+01 0.10914E+02 0.62245E+01 0.38466E+01 0.35310E+00 0.19000E+01 0.72000E+00 0.17085E+01 0.18516E+01 -0.95101E-01 6 CT 35 -0.65309E+00 0.10003E+02 0.58584E+01 0.35446E+01 -0.36100E-01 0.12500E+01 0.85000E+00 0.13660E+00 -0.76141E+00 0.18986E-01 1 HC 36 -0.99812E+00 0.10944E+02 0.77356E+01 0.25991E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.15508E+01 -0.24423E+01 0.96478E-01 6 CT 37 -0.15243E+01 0.10111E+02 0.82011E+01 0.22722E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.77246E+00 0.77662E+00 -0.18177E+00 1 HC 38 -0.14151E+01 0.11857E+02 0.81613E+01 0.19867E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.51888E+00 0.32531E+00 0.50233E-01 1 HC 38 0.40500E-01 0.10885E+02 0.80613E+01 0.20350E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.11478E+00 0.46795E+00 0.80312E-02 1 HC 38 -0.26093E+01 0.10914E+02 0.58742E+01 0.27633E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.40894E+01 -0.27239E+01 -0.12333E+01 6 CT 39 -0.31342E+01 0.10081E+02 0.63410E+01 0.21296E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.11716E+01 0.97497E+00 0.13194E+00 1 HC 40 -0.27664E+01 0.10835E+02 0.47985E+01 0.26040E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.13318E+01 0.92170E+00 0.69463E+00 1 HC 40 -0.31037E+01 0.11826E+02 0.62115E+01 0.20841E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.94592E+00 0.44397E+00 0.87704E-01 1 HC 40 -0.23843E+00 0.13734E+02 0.36248E+01 0.40097E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.17973E+01 0.38740E+01 -0.12322E+01 6 C 29 -0.71842E+00 0.14764E+02 0.41248E+01 0.22155E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.10899E+01 -0.73651E+01 -0.30751E+01 8 O 31 0.68157E+00 0.13764E+02 0.26449E+01 0.62579E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.22015E+01 -0.19432E+01 0.43245E+00 7 N 65 0.72167E+00 0.13002E+02 0.19831E+01 0.56532E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.25197E+01 0.32542E+01 0.25929E+01 1 H 68 0.11114E+01 0.15135E+02 0.21953E+01 0.40150E+01 -0.38900E-01 0.19000E+01 0.72000E+00 -0.17831E+01 -0.14750E+01 -0.17809E+00 6 CT 66 0.88349E+00 0.15858E+02 0.29782E+01 0.28960E+01 0.10070E+00 0.12500E+01 0.85000E+00 -0.69403E+00 0.19843E+00 -0.11459E+00 1 H1 70 0.26718E+01 0.15115E+02 0.20946E+01 0.30455E+01 0.36540E+00 0.19000E+01 0.72000E+00 -0.12600E+01 0.25598E+01 -0.15110E+01 6 CT 71 0.29889E+01 0.16126E+02 0.18370E+01 0.21682E+01 0.43000E-02 0.12500E+01 0.85000E+00 -0.57769E-01 0.28325E+00 -0.32152E+00 1 H1 72 0.33515E+01 0.14514E+02 0.33155E+01 0.24224E+01 -0.24380E+00 0.19000E+01 0.72000E+00 0.80320E+00 -0.14304E+01 -0.37292E+00 6 CT 75 0.44369E+01 0.14514E+02 0.32152E+01 0.17824E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.78167E-01 0.31178E+00 0.23347E+00 1 HC 76 0.30347E+01 0.13484E+02 0.34831E+01 0.22468E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.32613E+00 0.62907E+00 0.23827E+00 1 HC 76 0.31137E+01 0.15079E+02 0.42167E+01 0.18698E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.10706E+00 0.28378E+00 -0.14885E-01 1 HC 76 0.28606E+01 0.14264E+02 0.91491E+00 0.26364E+01 -0.67610E+00 0.15350E+01 0.85000E+00 0.78777E+01 -0.71567E+01 -0.15085E+01 8 OH 73 0.38073E+01 0.14193E+02 0.77240E+00 0.15396E+01 0.41020E+00 0.10500E+01 0.85000E+00 -0.52780E+01 0.47160E+01 0.17075E+01 1 HO 74 0.45157E+00 0.15544E+02 0.92476E+00 0.35667E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.15010E+00 0.58334E+01 -0.11587E+01 6 C 67 0.90158E+00 0.16464E+02 0.21476E+00 0.21616E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.26159E+01 -0.93459E+01 0.36453E+01 8 O 69 -0.58830E+00 0.14865E+02 0.53453E+00 0.39032E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.20476E+01 -0.31769E+01 0.15750E-01 7 N 1 -0.89013E+00 0.14090E+02 0.11080E+01 0.38057E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.34058E+01 0.26058E+01 0.27615E+00 1 H 4 -0.13298E+01 0.15155E+02 -0.67520E+00 0.27368E+01 -0.25200E-01 0.19000E+01 0.72000E+00 0.11169E+01 -0.28367E+00 -0.27586E-01 6 CT 2 -0.23347E+01 0.14740E+02 -0.59632E+00 0.20764E+01 0.69800E-01 0.12500E+01 0.85000E+00 0.14018E+01 0.66835E+00 -0.44949E+00 1 H1 6 -0.15363E+01 0.16223E+02 -0.73464E+00 0.20737E+01 0.69800E-01 0.12500E+01 0.85000E+00 0.13019E+01 0.24050E+00 -0.57504E+00 1 H1 6 -0.70842E+00 0.14704E+02 -0.19652E+01 0.30581E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.27404E+01 0.53302E+01 -0.33393E+01 6 C 3 -0.10884E+01 0.15174E+02 -0.30552E+01 0.20107E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.28897E+00 -0.78163E+01 0.55950E+01 8 O 5 0.25159E+00 0.13814E+02 -0.18652E+01 0.44829E+01 -0.34790E+00 0.17063E+01 0.79000E+00 -0.58620E+00 -0.65124E+00 -0.38615E-01 7 N 271 0.57134E+00 0.13544E+02 -0.94591E+00 0.40723E+01 0.27470E+00 0.11500E+01 0.85000E+00 -0.11386E+01 0.34780E+01 -0.23775E+01 1 H 274 0.88146E+00 0.13205E+02 -0.30258E+01 0.44539E+01 -0.24000E+00 0.19000E+01 0.72000E+00 0.54888E+00 0.14983E+01 0.33106E+00 6 CT 272 0.72289E+00 0.13839E+02 -0.38980E+01 0.32857E+01 0.14260E+00 0.12500E+01 0.85000E+00 -0.82585E+00 0.65926E+00 0.10816E+01 1 H1 276 0.23618E+01 0.12914E+02 -0.28546E+01 0.38130E+01 -0.94000E-02 0.19000E+01 0.72000E+00 0.54698E-01 0.22832E+00 -0.47391E+00 6 CT 277 0.24706E+01 0.12230E+02 -0.20127E+01 0.36545E+01 0.36200E-01 0.12500E+01 0.85000E+00 -0.15075E+00 0.34695E+00 -0.82860E+00 1 HC 278 0.28698E+01 0.13851E+02 -0.26260E+01 0.25427E+01 0.36200E-01 0.12500E+01 0.85000E+00 -0.26589E+00 -0.22724E+00 -0.20624E+00 1 HC 278 0.29712E+01 0.12284E+02 -0.41259E+01 0.38220E+01 0.18700E-01 0.19000E+01 0.72000E+00 0.57642E-01 -0.65328E+00 -0.10081E+01 6 CT 279 0.28723E+01 0.12979E+02 -0.49594E+01 0.27582E+01 0.10300E-01 0.12500E+01 0.85000E+00 0.43888E+00 -0.91563E+00 -0.59727E+00 1 HC 280 0.24554E+01 0.11351E+02 -0.43535E+01 0.41097E+01 0.10300E-01 0.12500E+01 0.85000E+00 0.16075E+00 0.11413E+00 -0.47229E+00 1 HC 280 0.44519E+01 0.11994E+02 -0.38844E+01 0.31107E+01 -0.47900E-01 0.19000E+01 0.72000E+00 0.69365E-01 -0.57051E+00 -0.23349E+01 6 CT 281 0.45609E+01 0.11020E+02 -0.34081E+01 0.27236E+01 0.62100E-01 0.12500E+01 0.85000E+00 0.11203E+01 -0.16491E+00 -0.81306E+00 1 HC 282 0.48478E+01 0.12688E+02 -0.31423E+01 0.24205E+01 0.62100E-01 0.12500E+01 0.85000E+00 0.14819E+00 -0.70342E+00 -0.64659E+00 1 HC 282 0.53027E+01 0.12044E+02 -0.51151E+01 0.26363E+01 -0.14300E-01 0.19000E+01 0.72000E+00 -0.30506E+01 -0.45995E+01 -0.58279E+01 6 CT 283 0.63086E+01 0.11679E+02 -0.49079E+01 0.21855E+01 0.11350E+00 0.12500E+01 0.85000E+00 0.80535E+00 -0.33881E+01 0.57391E+00 1 HP 284 0.54411E+01 0.13071E+02 -0.54541E+01 0.19981E+01 0.11350E+00 0.12500E+01 0.85000E+00 -0.14013E-01 -0.25606E+01 0.42611E+00 1 HP 284 0.47906E+01 0.11263E+02 -0.62568E+01 0.22646E+01 -0.38540E+00 0.16250E+01 0.79000E+00 -0.40187E+01 0.19388E+01 -0.75054E+01 7 N3 285 0.54162E+01 0.11342E+02 -0.70458E+01 0.17131E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.63135E+00 -0.29143E+01 0.10135E+02 1 H 286 0.38789E+01 0.11604E+02 -0.65271E+01 0.20458E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.81780E+01 -0.25221E+01 0.96881E+01 1 H 286 0.47037E+01 0.10288E+02 -0.60111E+01 0.21915E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.71282E+01 0.28337E+01 0.47611E+01 1 H 286 0.15157E+00 0.11864E+02 -0.32252E+01 0.53091E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.32336E+01 0.72127E+00 -0.30038E+01 6 C 273 -0.58424E-01 0.11184E+02 -0.22252E+01 0.44587E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.33830E+01 -0.25873E+01 0.32611E+01 8 O 275 -0.14841E+00 0.11534E+02 -0.44653E+01 0.48836E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.10570E+01 0.62428E+00 -0.23117E+01 7 N 65 0.35132E+00 0.11974E+02 -0.52249E+01 0.28852E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.12938E+01 -0.28939E+01 0.25511E+01 1 H 68 -0.76852E+00 0.10214E+02 -0.47042E+01 0.60440E+01 -0.38900E-01 0.19000E+01 0.72000E+00 -0.17748E+00 0.17256E+01 -0.32307E+00 6 CT 66 -0.85730E+00 0.96811E+01 -0.37573E+01 0.74865E+01 0.10070E+00 0.12500E+01 0.85000E+00 0.60142E-01 0.96939E+00 -0.15520E+01 1 H1 70 -0.21984E+01 0.10245E+02 -0.53362E+01 0.37506E+01 0.36540E+00 0.19000E+01 0.72000E+00 0.26858E+01 -0.66130E+00 -0.75718E+00 6 CT 71 -0.21392E+01 0.10876E+02 -0.62232E+01 0.24824E+01 0.43000E-02 0.12500E+01 0.85000E+00 0.16372E+00 -0.26797E+00 0.68571E-02 1 H1 72 -0.27192E+01 0.88237E+01 -0.56451E+01 0.35201E+01 -0.24380E+00 0.19000E+01 0.72000E+00 -0.21623E+01 0.13223E+01 0.12057E+01 6 CT 75 -0.37179E+01 0.88540E+01 -0.60807E+01 0.24164E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.10418E+01 -0.35433E+00 -0.12142E+00 1 HC 76 -0.27878E+01 0.82298E+01 -0.47337E+01 0.37679E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.81781E+00 0.17578E+00 -0.90182E+00 1 HC 76 -0.20701E+01 0.82956E+01 -0.63435E+01 0.34603E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.13729E+00 0.38910E+00 0.33302E+00 1 HC 76 -0.30275E+01 0.10914E+02 -0.43548E+01 0.25280E+01 -0.67610E+00 0.15350E+01 0.85000E+00 -0.11787E+02 -0.12335E+01 0.19999E+01 8 OH 73 -0.39137E+01 0.10955E+02 -0.47216E+01 0.15735E+01 0.41020E+00 0.10500E+01 0.85000E+00 0.10654E+02 -0.48774E+00 -0.17637E+01 1 HO 74 0.18157E+00 0.94543E+01 -0.56252E+01 0.57123E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.47923E+00 -0.49864E+01 0.11613E+01 6 C 67 0.54158E+00 0.10044E+02 -0.66452E+01 0.27034E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.20257E+01 0.19487E+01 0.11064E+01 8 O 69 0.48202E+00 0.82046E+01 -0.52556E+01 0.88272E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.84233E+00 0.40573E+01 -0.15264E+01 7 N 41 -0.19464E+00 0.76795E+01 -0.47203E+01 0.66431E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.32791E+01 0.14608E+01 -0.37299E+01 1 H 44 0.14119E+01 0.74849E+01 -0.61759E+01 0.72297E+01 -0.59700E-01 0.19000E+01 0.72000E+00 0.35640E+00 0.40210E+01 0.14522E+01 6 CT 42 0.18274E+01 0.81774E+01 -0.69080E+01 0.47966E+01 0.86900E-01 0.12500E+01 0.85000E+00 -0.52052E+00 -0.65047E+00 0.14492E+01 1 H1 46 0.26825E+01 0.70749E+01 -0.54257E+01 0.75432E+01 0.13030E+00 0.19000E+01 0.72000E+00 0.95646E+00 -0.83288E+00 0.91038E+00 6 CT 47 0.35109E+01 0.76272E+01 -0.58695E+01 0.45837E+01 0.18700E-01 0.12500E+01 0.85000E+00 0.13167E+00 0.15430E+00 0.14599E-01 1 HC 48 0.28015E+01 0.75746E+01 -0.39242E+01 0.44534E+01 -0.32040E+00 0.19000E+01 0.72000E+00 -0.90196E+00 0.27144E+01 0.21818E+01 6 CT 51 0.37320E+01 0.72476E+01 -0.34600E+01 0.45989E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.41989E-01 -0.81180E+00 -0.19742E+01 1 HC 52 0.19813E+01 0.71988E+01 -0.33125E+01 0.36857E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.23286E+01 -0.19087E+00 -0.13190E+01 1 HC 52 0.27719E+01 0.86622E+01 -0.38560E+01 0.31433E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.10831E+01 -0.19535E+01 -0.50000E+00 1 HC 52 0.30007E+01 0.55733E+01 -0.55159E+01 0.62122E+01 -0.43000E-01 0.19000E+01 0.72000E+00 0.54401E+00 -0.19762E+00 -0.56357E+00 6 CT 49 0.32090E+01 0.53076E+01 -0.65523E+01 0.50205E+01 0.23600E-01 0.12500E+01 0.85000E+00 0.13825E-01 0.34620E+00 0.26505E+00 1 HC 50 0.21346E+01 0.50029E+01 -0.51803E+01 0.44539E+01 0.23600E-01 0.12500E+01 0.85000E+00 0.62352E+00 0.29129E+00 -0.57861E+00 1 HC 50 0.42276E+01 0.52190E+01 -0.46401E+01 0.49311E+01 -0.66000E-01 0.19000E+01 0.72000E+00 -0.91950E+00 0.54381E+00 -0.76470E+00 6 CT 53 0.50932E+01 0.57915E+01 -0.49734E+01 0.45862E+01 0.18600E-01 0.12500E+01 0.85000E+00 -0.18676E+00 0.70133E-01 -0.40435E+00 1 HC 54 0.40141E+01 0.54744E+01 -0.36021E+01 0.45749E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.50764E-01 0.46003E+00 -0.77214E+00 1 HC 54 0.51146E+01 0.57700E+01 -0.49528E+01 0.45569E+01 0.18600E-01 0.12500E+01 0.85000E+00 -0.18788E+00 0.78008E-01 -0.40209E+00 1 HC 54 0.64158E+00 0.64043E+01 -0.68952E+01 0.70729E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.32198E+01 -0.40844E+01 0.99201E-01 6 C 43 -0.27842E+00 0.58143E+01 -0.63152E+01 0.56346E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.47516E+01 -0.97297E+00 0.33033E+01 8 O 45 0.93168E+00 0.61843E+01 -0.81553E+01 0.63979E+01 -0.41570E+00 0.17063E+01 0.79000E+00 0.35532E+01 0.39139E+01 -0.22317E+01 7 N 65 0.18402E+01 0.64539E+01 -0.85047E+01 0.31185E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.56477E+01 -0.42880E+01 0.18899E+01 1 H 68 0.19098E+00 0.50741E+01 -0.88449E+01 0.63408E+01 -0.38900E-01 0.19000E+01 0.72000E+00 0.72401E+00 0.22626E+01 -0.71896E+00 6 CT 66 -0.70128E+00 0.48263E+01 -0.82698E+01 0.63671E+01 0.10070E+00 0.12500E+01 0.85000E+00 0.10466E+01 -0.18553E+00 -0.13373E+01 1 H1 70 -0.21878E+00 0.55837E+01 -0.10276E+02 0.37643E+01 0.36540E+00 0.19000E+01 0.72000E+00 -0.34103E+00 -0.25910E+01 -0.11495E+01 6 CT 71 -0.73422E+00 0.47610E+01 -0.10771E+02 0.28378E+01 0.43000E-02 0.12500E+01 0.85000E+00 0.24045E+00 -0.22087E+00 0.26727E-01 1 H1 72 -0.88936E+00 0.69548E+01 -0.10235E+02 0.28026E+01 -0.24380E+00 0.19000E+01 0.72000E+00 0.10194E+00 0.16223E+01 0.12878E+00 6 CT 75 -0.11655E+01 0.72908E+01 -0.11235E+02 0.19632E+01 0.64200E-01 0.12500E+01 0.85000E+00 -0.10924E+00 -0.52789E+00 -0.14367E+00 1 HC 76 -0.23131E+00 0.77110E+01 -0.98071E+01 0.23535E+01 0.64200E-01 0.12500E+01 0.85000E+00 -0.46010E+00 -0.21237E+00 -0.42596E+00 1 HC 76 -0.17973E+01 0.69345E+01 -0.96326E+01 0.31566E+01 0.64200E-01 0.12500E+01 0.85000E+00 -0.10809E+00 -0.49501E+00 -0.32231E+00 1 HC 76 0.11317E+01 0.57039E+01 -0.10864E+02 0.25980E+01 -0.67610E+00 0.15350E+01 0.85000E+00 0.35689E+01 0.73415E+01 -0.25108E+01 8 OH 73 0.10193E+01 0.60207E+01 -0.11763E+02 0.14969E+01 0.41020E+00 0.10500E+01 0.85000E+00 -0.28835E+01 -0.52929E+01 0.33088E+01 1 HO 74 0.11016E+01 0.38743E+01 -0.89052E+01 0.55537E+01 0.59730E+00 0.18750E+01 0.72000E+00 -0.30841E+01 -0.43614E+01 0.34807E+00 6 C 67 0.23116E+01 0.40043E+01 -0.92252E+01 0.31941E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.77954E+01 0.42111E+01 0.21207E+00 8 O 69 0.57219E+00 0.26743E+01 -0.86854E+01 0.68209E+01 -0.41570E+00 0.17063E+01 0.79000E+00 0.45249E+00 0.22166E+01 0.17480E+01 7 N 27 -0.41696E+00 0.26037E+01 -0.84936E+01 0.54619E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.44907E+01 -0.14112E+01 -0.15657E+01 1 H 30 0.13726E+01 0.14645E+01 -0.87156E+01 0.64153E+01 -0.51800E-01 0.19000E+01 0.72000E+00 0.34065E+00 0.18587E+01 0.24553E+01 6 CT 28 0.23791E+01 0.17013E+01 -0.90610E+01 0.43738E+01 0.92200E-01 0.12500E+01 0.85000E+00 -0.16804E+01 -0.41254E+00 0.13663E+01 1 H1 32 0.12506E+01 0.88400E+00 -0.73150E+01 0.74883E+01 -0.11020E+00 0.19000E+01 0.72000E+00 -0.93646E+00 0.11267E+01 -0.11610E+00 6 CT 33 0.58674E+00 0.20996E-01 -0.73649E+01 0.65085E+01 0.45700E-01 0.12500E+01 0.85000E+00 0.70603E+00 0.25200E+00 -0.24669E+00 1 HC 34 0.37822E+00 0.13210E+01 -0.68289E+01 0.72764E+01 0.45700E-01 0.12500E+01 0.85000E+00 0.87802E+00 -0.51230E+00 -0.82542E+00 1 HC 34 0.23218E+01 0.63380E+00 -0.62953E+01 0.60999E+01 0.35310E+00 0.19000E+01 0.72000E+00 -0.58792E-03 0.40004E+00 0.20323E-01 6 CT 35 0.26895E+01 -0.37993E+00 -0.64543E+01 0.44521E+01 -0.36100E-01 0.12500E+01 0.85000E+00 0.62178E+00 -0.14424E+01 -0.25882E+00 1 HC 36 0.35027E+01 0.15847E+01 -0.63254E+01 0.40315E+01 -0.41210E+00 0.19000E+01 0.72000E+00 0.16206E+01 0.27948E+01 -0.12288E+01 6 CT 37 0.42327E+01 0.13373E+01 -0.55546E+01 0.34584E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.57505E+00 -0.45322E-01 -0.96164E+00 1 HC 38 0.31940E+01 0.26163E+01 -0.61565E+01 0.36596E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.10439E+01 -0.22138E+01 -0.36109E+00 1 HC 38 0.40244E+01 0.15547E+01 -0.72821E+01 0.29626E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.10558E+01 -0.33552E-01 0.20156E+01 1 HC 38 0.16316E+01 0.64408E+00 -0.49143E+01 0.46629E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.31193E+01 0.13378E+01 0.22478E+01 6 CT 39 0.23531E+01 0.47627E+00 -0.41147E+01 0.41022E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.55359E+00 0.69917E-01 -0.16198E+01 1 HC 40 0.87728E+00 -0.13978E+00 -0.48458E+01 0.39022E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.19811E+01 0.13576E+01 -0.83810E+00 1 HC 40 0.11443E+01 0.15989E+01 -0.47164E+01 0.45107E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.93587E+00 -0.23033E+01 -0.68587E+00 1 HC 40 0.71157E+00 0.48429E+00 -0.96852E+01 0.57323E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.92801E+00 -0.53554E+01 -0.12918E+01 6 C 29 -0.49843E+00 0.59429E+00 -0.98152E+01 0.47981E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.54836E+01 0.20377E+01 0.10180E+01 8 O 31 0.15219E+01 -0.39578E+00 -0.10235E+02 0.52970E+01 -0.51630E+00 0.17063E+01 0.79000E+00 0.60644E+01 0.31409E+01 0.28979E+01 7 N 232 0.24165E+01 -0.56476E+00 -0.97977E+01 0.29967E+01 0.29360E+00 0.11500E+01 0.85000E+00 -0.91043E+01 -0.66401E+00 -0.39670E+01 1 H 235 0.91066E+00 -0.14656E+01 -0.11075E+02 0.54046E+01 0.39700E-01 0.19000E+01 0.72000E+00 0.51868E+00 0.23560E+01 -0.21799E+00 6 CT 233 -0.15756E+00 -0.12776E+01 -0.11184E+02 0.67729E+01 0.11050E+00 0.12500E+01 0.85000E+00 0.22856E+01 -0.14097E+01 -0.11962E+00 1 H1 237 0.15219E+01 -0.15462E+01 -0.12465E+02 0.32995E+01 0.56000E-01 0.19000E+01 0.72000E+00 0.25510E+00 0.60497E+00 -0.30980E+01 6 CT 238 0.12433E+01 -0.25096E+01 -0.12893E+02 0.24442E+01 -0.17300E-01 0.12500E+01 0.85000E+00 -0.16755E+00 -0.18288E+00 0.34998E+00 1 HC 239 0.26060E+01 -0.15159E+01 -0.12356E+02 0.24608E+01 -0.17300E-01 0.12500E+01 0.85000E+00 0.22274E+00 -0.34979E+00 -0.51911E+00 1 HC 239 0.10518E+01 -0.39476E+00 -0.13395E+02 0.28115E+01 0.13600E-01 0.19000E+01 0.72000E+00 0.95606E+00 -0.69356E+00 -0.53011E+01 6 CT 240 0.14371E+01 0.55329E+00 -0.13020E+02 0.23006E+01 -0.42500E-01 0.12500E+01 0.85000E+00 0.29886E-01 -0.30663E+00 -0.52714E+00 1 HC 241 -0.16076E-01 -0.22609E+00 -0.13256E+02 0.26145E+01 -0.42500E-01 0.12500E+01 0.85000E+00 0.32204E-01 -0.28454E+00 -0.58332E+00 1 HC 241 0.13616E+01 -0.51571E+00 -0.14855E+02 0.22812E+01 0.80540E+00 0.18750E+01 0.72000E+00 0.64995E+01 -0.43773E+00 -0.20731E+02 6 C 242 0.56157E+00 -0.18571E+00 -0.15725E+02 0.17495E+01 -0.81880E+00 0.14800E+01 0.85000E+00 -0.59315E+01 -0.24725E+00 0.16579E+02 8 O2 243 0.25216E+01 -0.94571E+00 -0.15075E+02 0.18037E+01 -0.81880E+00 0.14800E+01 0.85000E+00 -0.64119E+01 0.15462E+01 0.18613E+02 8 O2 243 0.11316E+01 -0.27257E+01 -0.10275E+02 0.52986E+01 0.53660E+00 0.18750E+01 0.72000E+00 -0.33228E+01 -0.14674E+01 0.91911E+00 6 C 234 0.22716E+01 -0.30057E+01 -0.98952E+01 0.33996E+01 -0.58190E+00 0.14800E+01 0.85000E+00 0.12681E+02 0.35702E+00 0.40125E+01 8 O 236 0.16650E-02 -0.33458E+01 -0.99752E+01 0.73624E+01 -0.41570E+00 0.17063E+01 0.79000E+00 0.12045E+00 0.14516E+01 -0.27332E+01 7 N 15 -0.86970E+00 -0.29652E+01 -0.10316E+02 0.60949E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.62125E+01 -0.24474E+01 0.14630E+01 1 H 18 -0.18234E-01 -0.45658E+01 -0.91652E+01 0.74742E+01 -0.87500E-01 0.19000E+01 0.72000E+00 0.73889E+00 0.31277E+01 -0.11054E+01 6 CT 16 0.97930E+00 -0.50047E+01 -0.91453E+01 0.45025E+01 0.96900E-01 0.12500E+01 0.85000E+00 -0.12104E+01 -0.11189E+01 0.45943E+00 1 H1 20 -0.40846E+00 -0.42163E+01 -0.76949E+01 0.81862E+01 0.29850E+00 0.19000E+01 0.72000E+00 0.55323E+00 -0.13590E+01 -0.12859E+01 6 CT 21 -0.45806E+00 -0.51587E+01 -0.71493E+01 0.64226E+01 -0.29700E-01 0.12500E+01 0.85000E+00 0.72032E-01 -0.28330E+00 0.44575E+00 1 HC 22 0.55238E+00 -0.33052E+01 -0.69648E+01 0.46438E+01 -0.31920E+00 0.19000E+01 0.72000E+00 0.16062E+01 0.37523E+01 0.32906E+01 6 CT 23 0.22447E+00 -0.31075E+01 -0.59443E+01 0.36586E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.73490E+00 -0.12538E+01 -0.17650E+01 1 HC 24 0.65065E+00 -0.23447E+01 -0.74705E+01 0.43596E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.25518E-01 -0.19204E+01 0.38925E+00 1 HC 24 0.15500E+01 -0.37407E+01 -0.69059E+01 0.36852E+01 0.79100E-01 0.12500E+01 0.85000E+00 -0.11400E+01 -0.37045E+00 -0.38284E+00 1 HC 24 -0.18295E+01 -0.36750E+01 -0.76459E+01 0.57286E+01 -0.31920E+00 0.19000E+01 0.72000E+00 -0.40677E+01 0.28972E+01 0.18865E+01 6 CT 25 -0.21363E+01 -0.34175E+01 -0.66322E+01 0.45377E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.10778E+01 -0.12080E+01 -0.17844E+01 1 HC 26 -0.25498E+01 -0.43970E+01 -0.80306E+01 0.48032E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.19547E+01 0.30026E+00 0.27293E+00 1 HC 26 -0.19366E+01 -0.27709E+01 -0.82452E+01 0.47956E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.72111E+00 -0.22607E+01 0.10050E+01 1 HC 26 -0.10284E+01 -0.55757E+01 -0.97152E+01 0.63665E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.10729E+01 -0.37848E+01 0.64021E+00 6 C 17 -0.18284E+01 -0.52857E+01 -0.10635E+02 0.42619E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.72314E+01 0.59871E+01 -0.80282E+01 8 O 19 -0.92816E+00 -0.67458E+01 -0.91250E+01 0.71626E+01 -0.51630E+00 0.17063E+01 0.79000E+00 -0.96991E+00 0.23893E+01 0.20591E+01 7 N 232 -0.18212E+00 -0.68850E+01 -0.84585E+01 0.53237E+01 0.29360E+00 0.11500E+01 0.85000E+00 0.23718E+01 -0.31556E+01 0.29935E+00 1 H 235 -0.18393E+01 -0.78654E+01 -0.93760E+01 0.70815E+01 0.39700E-01 0.19000E+01 0.72000E+00 0.34513E+00 -0.94212E+00 0.39521E-01 6 CT 233 -0.26081E+01 -0.75598E+01 -0.10086E+02 0.69089E+01 0.11050E+00 0.12500E+01 0.85000E+00 0.47786E+00 -0.18066E+01 -0.65221E+00 1 H1 237 -0.10984E+01 -0.91068E+01 -0.98445E+01 0.40351E+01 0.56000E-01 0.19000E+01 0.72000E+00 -0.14924E-01 0.44913E-01 -0.12220E+01 6 CT 238 -0.17601E+01 -0.99649E+01 -0.97267E+01 0.34659E+01 -0.17300E-01 0.12500E+01 0.85000E+00 -0.26108E+00 0.91193E-02 0.81694E-01 1 HC 239 -0.26693E+00 -0.92839E+01 -0.91622E+01 0.32099E+01 -0.17300E-01 0.12500E+01 0.85000E+00 -0.22373E-02 0.60475E-01 0.14966E+00 1 HC 239 -0.57786E+00 -0.90559E+01 -0.11295E+02 0.27937E+01 0.13600E-01 0.19000E+01 0.72000E+00 -0.32884E+01 0.11734E+01 -0.41513E+01 6 CT 240 -0.51534E-01 -0.99803E+01 -0.11534E+02 0.20032E+01 -0.42500E-01 0.12500E+01 0.85000E+00 -0.77967E+00 0.65976E+00 -0.62628E+00 1 HC 241 0.25793E+00 -0.83588E+01 -0.11355E+02 0.23234E+01 -0.42500E-01 0.12500E+01 0.85000E+00 -0.12918E+01 0.19674E+00 -0.13877E+01 1 HC 241 -0.15584E+01 -0.87457E+01 -0.12375E+02 0.24886E+01 0.80540E+00 0.18750E+01 0.72000E+00 0.25340E+01 -0.36715E+01 -0.14623E+02 6 C 242 -0.27584E+01 -0.88157E+01 -0.12365E+02 0.19751E+01 -0.81880E+00 0.14800E+01 0.85000E+00 -0.26579E+01 0.70483E+01 0.14041E+02 8 O2 243 -0.96842E+00 -0.83857E+01 -0.13455E+02 0.18221E+01 -0.81880E+00 0.14800E+01 0.85000E+00 -0.15171E+01 0.48305E+01 0.11440E+02 8 O2 243 -0.24884E+01 -0.81957E+01 -0.80352E+01 0.94107E+01 0.53660E+00 0.18750E+01 0.72000E+00 0.33515E+01 -0.21466E+01 -0.66823E+00 6 C 234 -0.18584E+01 -0.81357E+01 -0.69952E+01 0.66332E+01 -0.58190E+00 0.14800E+01 0.85000E+00 -0.45118E+01 0.31107E+01 0.12400E+01 8 O 236 -0.37484E+01 -0.85857E+01 -0.80652E+01 0.12623E+02 -0.25480E+00 0.17063E+01 0.79000E+00 -0.22004E+01 0.63659E+00 0.79996E-01 7 N 96 -0.45982E+01 -0.86956E+01 -0.92862E+01 0.42335E+01 0.19200E-01 0.19000E+01 0.72000E+00 0.56018E+00 -0.42255E-01 -0.16967E+00 6 CT 105 -0.44401E+01 -0.78445E+01 -0.99484E+01 0.35489E+01 0.39100E-01 0.12500E+01 0.85000E+00 0.86880E+00 -0.58532E+00 -0.15495E+00 1 H1 106 -0.44100E+01 -0.96379E+01 -0.98010E+01 0.27149E+01 0.39100E-01 0.12500E+01 0.85000E+00 0.70469E+00 0.30026E+00 -0.33038E+00 1 H1 106 -0.60092E+01 -0.86751E+01 -0.86555E+01 0.33032E+01 0.18900E-01 0.19000E+01 0.72000E+00 0.42172E+00 -0.15222E+00 0.13868E+00 6 CT 103 -0.63249E+01 -0.76570E+01 -0.84278E+01 0.32469E+01 0.21300E-01 0.12500E+01 0.85000E+00 0.36410E+00 -0.33257E+00 0.12345E+00 1 HC 104 -0.67426E+01 -0.91321E+01 -0.93199E+01 0.21254E+01 0.21300E-01 0.12500E+01 0.85000E+00 0.36621E+00 -0.29242E-01 0.95227E-01 1 HC 104 -0.58391E+01 -0.94758E+01 -0.74047E+01 0.38269E+01 -0.70000E-02 0.19000E+01 0.72000E+00 0.26459E-01 0.15983E+00 0.76658E-01 6 CT 101 -0.66402E+01 -0.92777E+01 -0.66925E+01 0.27887E+01 0.25300E-01 0.12500E+01 0.85000E+00 0.60337E+00 -0.48124E-01 -0.12653E-01 1 HC 102 -0.58085E+01 -0.10543E+02 -0.76247E+01 0.27909E+01 0.25300E-01 0.12500E+01 0.85000E+00 0.40865E+00 0.36845E+00 0.16469E+00 1 HC 102 -0.44786E+01 -0.89846E+01 -0.68644E+01 0.76131E+01 -0.26600E-01 0.19000E+01 0.72000E+00 -0.70270E+00 0.47886E+00 -0.54284E+00 6 CT 97 -0.46065E+01 -0.81187E+01 -0.62149E+01 0.56980E+01 0.64100E-01 0.12500E+01 0.85000E+00 0.60813E+00 -0.68842E+00 -0.35840E+00 1 H1 100 -0.37684E+01 -0.10076E+02 -0.61052E+01 0.73197E+01 0.58960E+00 0.18750E+01 0.72000E+00 0.47841E+01 0.68459E+00 -0.22502E+00 6 C 98 -0.39784E+01 -0.10266E+02 -0.48952E+01 0.47515E+01 -0.57480E+00 0.14800E+01 0.85000E+00 -0.50466E+01 0.27547E-01 -0.56360E+00 8 O 99 -0.29484E+01 -0.10846E+02 -0.67954E+01 0.73720E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.28176E+01 -0.16049E+01 -0.50499E+00 7 N 55 -0.26294E+01 -0.10537E+02 -0.77026E+01 0.60176E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.23994E+01 0.43010E+00 -0.10040E+00 1 H 58 -0.22589E+01 -0.11966E+02 -0.61448E+01 0.43238E+01 -0.24900E-01 0.19000E+01 0.72000E+00 0.13398E+01 -0.14051E+00 0.54323E+00 6 CT 56 -0.29429E+01 -0.12482E+02 -0.54706E+01 0.32110E+01 0.84300E-01 0.12500E+01 0.85000E+00 0.15571E+01 0.71545E+00 0.87142E-01 1 H1 60 -0.17885E+01 -0.12986E+02 -0.71752E+01 0.26422E+01 0.21170E+00 0.19000E+01 0.72000E+00 0.27926E+01 0.25132E+01 0.33200E+00 6 CT 61 -0.26025E+01 -0.13681E+02 -0.73837E+01 0.19694E+01 0.35200E-01 0.12500E+01 0.85000E+00 0.57994E+00 0.46946E+00 -0.15952E+00 1 H1 62 -0.96289E+00 -0.13563E+02 -0.67575E+01 0.21868E+01 0.35200E-01 0.12500E+01 0.85000E+00 0.47091E+00 0.78838E+00 0.32984E+00 1 H1 62 -0.13587E+01 -0.12355E+02 -0.83845E+01 0.22561E+01 -0.65460E+00 0.15350E+01 0.85000E+00 -0.41727E+01 -0.11304E+02 -0.48398E+01 8 OH 63 -0.10833E+01 -0.13059E+02 -0.89763E+01 0.14241E+01 0.42750E+00 0.10500E+01 0.85000E+00 0.61346E+00 0.93819E+01 0.62776E+01 1 HO 64 -0.10484E+01 -0.11486E+02 -0.53752E+01 0.49707E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.54180E+01 -0.14606E+01 -0.32520E+00 6 C 57 -0.37843E+00 -0.12326E+02 -0.47452E+01 0.26303E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.63518E+01 0.13852E+01 -0.15959E+01 8 O 59 -0.70838E+00 -0.10206E+02 -0.55252E+01 0.74810E+01 -0.51630E+00 0.17063E+01 0.79000E+00 -0.44342E+01 -0.27222E+00 0.11115E+01 7 N 210 -0.14191E+01 -0.95451E+01 -0.58055E+01 0.76177E+01 0.29360E+00 0.11500E+01 0.85000E+00 0.15767E+01 0.50003E+00 -0.48381E+00 1 H 213 0.49173E+00 -0.97258E+01 -0.47853E+01 0.61147E+01 0.38100E-01 0.19000E+01 0.72000E+00 0.26236E+01 -0.74917E+00 -0.12659E+01 6 CT 211 0.13197E+01 -0.10414E+02 -0.49549E+01 0.40686E+01 0.88000E-01 0.12500E+01 0.85000E+00 0.15771E+01 -0.50513E+00 -0.19053E+01 1 H1 215 0.84231E+00 -0.82853E+01 -0.53045E+01 0.49668E+01 -0.30300E-01 0.19000E+01 0.72000E+00 0.27995E+01 -0.39376E+00 -0.44950E+01 6 CT 216 0.14547E+01 -0.78012E+01 -0.45438E+01 0.42718E+01 -0.12200E-01 0.12500E+01 0.85000E+00 0.68001E+00 -0.11706E-01 -0.13208E+01 1 HC 217 -0.90308E-01 -0.77446E+01 -0.54656E+01 0.48012E+01 -0.12200E-01 0.12500E+01 0.85000E+00 0.97757E+00 -0.17810E+00 -0.10459E+01 1 HC 217 0.16116E+01 -0.83657E+01 -0.65952E+01 0.34795E+01 0.79940E+00 0.18750E+01 0.72000E+00 0.51841E+01 -0.84583E+01 -0.63236E+01 6 C 218 0.21816E+01 -0.94357E+01 -0.68952E+01 0.22376E+01 -0.80140E+00 0.14800E+01 0.85000E+00 -0.79451E+01 0.10169E+02 0.11883E+02 8 O2 219 0.15316E+01 -0.74057E+01 -0.73852E+01 0.27292E+01 -0.80140E+00 0.14800E+01 0.85000E+00 -0.35868E+01 0.11191E+02 0.53737E+01 8 O2 219 0.18157E+00 -0.96457E+01 -0.33152E+01 0.70037E+01 0.53660E+00 0.18750E+01 0.72000E+00 0.28697E+01 -0.19264E+01 -0.16429E+01 6 C 212 -0.93842E+00 -0.92857E+01 -0.29152E+01 0.56317E+01 -0.58190E+00 0.14800E+01 0.85000E+00 -0.23195E+01 0.20378E+01 0.78104E+00 8 O 214 0.12019E+01 -0.98658E+01 -0.25054E+01 0.71303E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.24002E+01 -0.12099E+00 -0.37163E-01 7 N 65 0.20874E+01 -0.10144E+02 -0.29034E+01 0.36369E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.17503E+01 0.19119E+00 -0.78711E+00 1 H 68 0.10908E+01 -0.97460E+01 -0.10650E+01 0.84472E+01 -0.38900E-01 0.19000E+01 0.72000E+00 -0.12649E+01 -0.69220E+00 -0.37550E+00 6 CT 66 0.10041E+00 -0.10073E+02 -0.74807E+00 0.81801E+01 0.10070E+00 0.12500E+01 0.85000E+00 0.17306E+00 -0.27554E+00 -0.64875E-01 1 H1 70 0.21816E+01 -0.10616E+02 -0.35513E+00 0.47581E+01 0.36540E+00 0.19000E+01 0.72000E+00 0.27816E+01 0.87734E+00 -0.38674E+00 6 CT 71 0.21017E+01 -0.10416E+02 0.71343E+00 0.40456E+01 0.43000E-02 0.12500E+01 0.85000E+00 0.55353E-01 -0.44816E-01 0.48234E+00 1 H1 72 0.20416E+01 -0.12107E+02 -0.72517E+00 0.27206E+01 -0.24380E+00 0.19000E+01 0.72000E+00 0.29313E+00 -0.12089E+01 0.24343E+00 6 CT 75 0.28034E+01 -0.12709E+02 -0.23055E+00 0.19127E+01 0.64200E-01 0.12500E+01 0.85000E+00 -0.75531E-01 0.16718E+00 0.54045E-01 1 HC 76 0.21508E+01 -0.12265E+02 -0.17981E+01 0.22636E+01 0.64200E-01 0.12500E+01 0.85000E+00 -0.33525E+00 0.93209E-01 -0.12291E+00 1 HC 76 0.10703E+01 -0.12502E+02 -0.42790E+00 0.23040E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.97913E-01 0.15630E+00 -0.37368E-01 1 HC 76 0.34705E+01 -0.10065E+02 -0.83590E+00 0.35023E+01 -0.67610E+00 0.15350E+01 0.85000E+00 0.60828E+01 -0.55214E+01 0.89896E+00 8 OH 73 0.41694E+01 -0.10579E+02 -0.42478E+00 0.17584E+01 0.41020E+00 0.10500E+01 0.85000E+00 -0.46915E+01 0.32662E+01 0.10568E+01 1 HO 74 0.12816E+01 -0.82557E+01 -0.70524E+00 0.10073E+02 0.59730E+00 0.18750E+01 0.72000E+00 0.26693E+01 -0.10558E+01 0.16843E-01 6 C 67 0.18516E+01 -0.74957E+01 -0.14952E+01 0.61051E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.30504E+01 0.44093E+01 -0.51633E+00 8 O 69 0.80161E+00 -0.79456E+01 0.50469E+00 0.13152E+02 -0.41570E+00 0.17063E+01 0.79000E+00 -0.24900E+01 0.12781E+01 0.13902E+01 7 N 41 0.47103E+00 -0.86869E+01 0.11058E+01 0.72832E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.16310E+01 -0.59623E+00 -0.56404E+00 1 H 44 0.98114E+00 -0.66050E+01 0.10641E+01 0.14784E+02 -0.59700E-01 0.19000E+01 0.72000E+00 -0.14799E+01 -0.36224E+00 0.53944E+00 6 CT 42 0.51679E+00 -0.58739E+01 0.40220E+00 0.10055E+02 0.86900E-01 0.12500E+01 0.85000E+00 -0.19704E+00 -0.11797E+01 0.25823E+00 1 H1 46 0.21185E+00 -0.65063E+01 0.24052E+01 0.12626E+02 0.13030E+00 0.19000E+01 0.72000E+00 0.11318E+01 0.20250E+00 -0.32541E+00 6 CT 47 0.56835E+00 -0.73184E+01 0.30390E+01 0.91226E+01 0.18700E-01 0.12500E+01 0.85000E+00 0.63359E+00 0.61947E-01 -0.35667E+00 1 HC 48 0.52181E+00 -0.51047E+01 0.30047E+01 0.56701E+01 -0.32040E+00 0.19000E+01 0.72000E+00 -0.19453E+01 0.48794E+01 0.22482E+01 6 CT 51 0.14999E-01 -0.49567E+01 0.39583E+01 0.35808E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.10741E+01 -0.12354E+01 -0.11385E+01 1 HC 52 0.20569E+00 -0.43061E+01 0.23335E+01 0.44666E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.90143E+00 -0.23252E+01 0.45178E+00 1 HC 52 0.15912E+01 -0.49770E+01 0.31731E+01 0.49901E+01 0.88200E-01 0.12500E+01 0.85000E+00 -0.45928E+00 -0.10236E+01 -0.33836E-01 1 HC 52 -0.12994E+01 -0.67661E+01 0.20859E+01 0.75772E+01 -0.43000E-01 0.19000E+01 0.72000E+00 -0.50658E+00 0.61378E+00 -0.39294E+00 6 CT 49 -0.18882E+01 -0.66772E+01 0.29989E+01 0.49057E+01 0.23600E-01 0.12500E+01 0.85000E+00 -0.37283E-01 -0.15920E-01 -0.34774E+00 1 HC 50 -0.14475E+01 -0.78093E+01 0.18065E+01 0.60920E+01 0.23600E-01 0.12500E+01 0.85000E+00 0.23772E+00 -0.54921E-01 -0.17647E+00 1 HC 50 -0.19020E+01 -0.58620E+01 0.10178E+01 0.49326E+01 -0.66000E-01 0.19000E+01 0.72000E+00 -0.40847E+00 0.61044E+00 -0.80604E-01 6 CT 53 -0.18222E+01 -0.48209E+01 0.13307E+01 0.41387E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.25415E+00 -0.47172E+00 -0.14995E-01 1 HC 54 -0.13570E+01 -0.59965E+01 0.83428E-01 0.40023E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.23025E+00 -0.18269E+00 0.25051E+00 1 HC 54 -0.13837E+01 -0.59646E+01 0.64401E-01 0.38866E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.22259E+00 -0.18681E+00 0.23813E+00 1 HC 54 0.24716E+01 -0.62857E+01 0.12248E+01 0.12190E+02 0.59730E+00 0.18750E+01 0.72000E+00 0.35854E+01 -0.32129E+01 -0.94889E+00 6 C 43 0.29216E+01 -0.51457E+01 0.10248E+01 0.68450E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.42029E+01 0.68904E+01 0.67482E+00 8 O 45 0.32416E+01 -0.72757E+01 0.15948E+01 0.11086E+02 -0.51630E+00 0.17063E+01 0.79000E+00 -0.28291E+01 0.92526E+00 0.37511E+00 7 N 232 0.28717E+01 -0.82155E+01 0.15848E+01 0.69834E+01 0.29360E+00 0.11500E+01 0.85000E+00 0.20040E+01 -0.12368E+01 0.24477E+00 1 H 235 0.47218E+01 -0.70851E+01 0.17154E+01 0.66751E+01 0.39700E-01 0.19000E+01 0.72000E+00 0.73176E+00 -0.12718E+01 0.39977E+00 6 CT 233 0.49294E+01 -0.63434E+01 0.24868E+01 0.40043E+01 0.11050E+00 0.12500E+01 0.85000E+00 0.67098E+00 -0.14741E+01 0.13467E+00 1 H1 237 0.53611E+01 -0.84266E+01 0.20944E+01 0.41978E+01 0.56000E-01 0.19000E+01 0.72000E+00 0.12617E+01 -0.13747E+01 0.69460E+00 6 CT 238 0.51638E+01 -0.91280E+01 0.12837E+01 0.38106E+01 -0.17300E-01 0.12500E+01 0.85000E+00 -0.11235E+00 -0.25411E+00 -0.22539E+00 1 HC 239 0.47252E+01 -0.89030E+01 0.28405E+01 0.37190E+01 -0.17300E-01 0.12500E+01 0.85000E+00 -0.34871E+00 0.15851E+00 -0.10271E-01 1 HC 239 0.68221E+01 -0.85150E+01 0.25148E+01 0.28315E+01 0.13600E-01 0.19000E+01 0.72000E+00 0.13938E+01 -0.51530E+01 0.11253E+01 6 CT 240 0.69604E+01 -0.79505E+01 0.34370E+01 0.22898E+01 -0.42500E-01 0.12500E+01 0.85000E+00 0.15525E+00 -0.16090E+01 0.17333E+00 1 HC 241 0.74460E+01 -0.80498E+01 0.17515E+01 0.22918E+01 -0.42500E-01 0.12500E+01 0.85000E+00 -0.48505E-01 -0.63814E+00 0.19057E+00 1 HC 241 0.72516E+01 -0.99557E+01 0.27248E+01 0.23598E+01 0.80540E+00 0.18750E+01 0.72000E+00 0.69389E+01 -0.13512E+02 0.56745E+01 6 C 242 0.74516E+01 -0.10786E+02 0.18348E+01 0.17857E+01 -0.81880E+00 0.14800E+01 0.85000E+00 -0.69703E+01 0.11008E+02 -0.38755E+01 8 O2 243 0.73216E+01 -0.10206E+02 0.39548E+01 0.18257E+01 -0.81880E+00 0.14800E+01 0.85000E+00 -0.50696E+01 0.10926E+02 -0.45772E+01 8 O2 243 0.53116E+01 -0.66157E+01 0.40476E+00 0.72158E+01 0.53660E+00 0.18750E+01 0.72000E+00 0.27311E+01 -0.33478E+01 -0.58206E-01 6 C 234 0.62216E+01 -0.57557E+01 0.36476E+00 0.37068E+01 -0.58190E+00 0.14800E+01 0.85000E+00 -0.15108E+01 0.52036E+01 -0.35067E+00 8 O 236 0.48316E+01 -0.71857E+01 -0.69524E+00 0.88670E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.19882E+01 0.15105E+01 -0.51105E+00 7 N 220 0.41117E+01 -0.78856E+01 -0.58526E+00 0.65744E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.20185E+01 0.50430E+00 0.74051E+00 1 H 223 0.52824E+01 -0.68658E+01 -0.20553E+01 0.64148E+01 0.14300E-01 0.19000E+01 0.72000E+00 -0.29913E+00 -0.17854E+01 0.18585E-01 6 CT 221 0.63614E+01 -0.70044E+01 -0.21246E+01 0.38108E+01 0.10480E+00 0.12500E+01 0.85000E+00 0.62209E-01 -0.93500E+00 -0.32041E+00 1 H1 225 0.47518E+01 -0.78465E+01 -0.31050E+01 0.42278E+01 -0.20410E+00 0.19000E+01 0.72000E+00 0.86568E-01 0.32625E+00 -0.90521E+00 6 CT 226 0.36630E+01 -0.78357E+01 -0.30553E+01 0.49265E+01 0.79700E-01 0.12500E+01 0.85000E+00 0.12827E+01 0.85410E-01 -0.49032E+00 1 HC 227 0.51674E+01 -0.88259E+01 -0.28676E+01 0.26059E+01 0.79700E-01 0.12500E+01 0.85000E+00 0.37813E+00 0.12477E+01 -0.40896E+00 1 HC 227 0.52316E+01 -0.73857E+01 -0.44852E+01 0.34048E+01 0.71300E+00 0.18750E+01 0.72000E+00 0.15309E+01 -0.40760E+01 -0.42602E+00 6 C 228 0.64616E+01 -0.71857E+01 -0.46752E+01 0.21817E+01 -0.59310E+00 0.14800E+01 0.85000E+00 -0.60439E+01 0.41316E+01 -0.10694E+01 8 O 229 0.43216E+01 -0.72158E+01 -0.54351E+01 0.28093E+01 -0.91910E+00 0.17063E+01 0.79000E+00 -0.29243E+00 0.11166E+02 -0.54866E+01 7 N 230 0.33408E+01 -0.73758E+01 -0.52551E+01 0.30878E+01 0.41960E+00 0.11500E+01 0.85000E+00 0.11044E+01 -0.54449E+01 -0.15226E+01 1 H 231 0.45922E+01 -0.69050E+01 -0.63572E+01 0.21665E+01 0.41960E+00 0.11500E+01 0.85000E+00 -0.12840E+01 -0.60056E+01 0.73246E+01 1 H 231 0.49316E+01 -0.54257E+01 -0.24352E+01 0.96244E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.10928E+01 -0.18826E+01 0.16506E+01 6 C 222 0.57616E+01 -0.46957E+01 -0.30252E+01 0.56472E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.11182E+01 0.38808E+01 -0.30887E+01 8 O 224 0.37013E+01 -0.50560E+01 -0.21049E+01 0.12462E+02 -0.41570E+00 0.17063E+01 0.79000E+00 -0.31941E+01 0.25481E+01 -0.48431E+00 7 N 15 0.31654E+01 -0.56514E+01 -0.14897E+01 0.76990E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.31353E+01 -0.35785E+00 -0.90789E+00 1 H 18 0.32216E+01 -0.37055E+01 -0.23764E+01 0.11608E+02 -0.87500E-01 0.19000E+01 0.72000E+00 -0.20979E+01 -0.26032E+01 -0.66859E+00 6 CT 16 0.32413E+01 -0.35279E+01 -0.34517E+01 0.66573E+01 0.96900E-01 0.12500E+01 0.85000E+00 0.85670E-01 -0.20656E+01 0.98616E+00 1 H1 20 0.17514E+01 -0.35462E+01 -0.19939E+01 0.84563E+01 0.29850E+00 0.19000E+01 0.72000E+00 0.33698E+01 -0.24337E+01 -0.80374E+00 6 CT 21 0.16531E+01 -0.39101E+01 -0.97115E+00 0.65228E+01 -0.29700E-01 0.12500E+01 0.85000E+00 -0.49001E+00 0.46339E+00 0.46991E+00 1 HC 22 0.13715E+01 -0.20550E+01 -0.20148E+01 0.46667E+01 -0.31920E+00 0.19000E+01 0.72000E+00 -0.39809E+01 0.47652E+01 0.39204E+00 6 CT 23 0.32930E+00 -0.18969E+01 -0.17373E+01 0.31266E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.22779E+01 -0.10651E+01 -0.53337E+00 1 HC 24 0.15210E+01 -0.16173E+01 -0.30018E+01 0.38681E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.73235E+00 -0.16295E+01 0.14786E+01 1 HC 24 0.19757E+01 -0.14813E+01 -0.13120E+01 0.42676E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.70187E-01 -0.21519E+01 -0.11476E+01 1 HC 24 0.84082E+00 -0.43860E+01 -0.28759E+01 0.48050E+01 -0.31920E+00 0.19000E+01 0.72000E+00 -0.31582E+01 0.25834E+01 -0.13175E+01 6 CT 25 -0.20653E+00 -0.42671E+01 -0.25984E+01 0.42711E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.16266E+01 -0.10885E+01 -0.51328E+00 1 HC 26 0.10797E+01 -0.54472E+01 -0.28058E+01 0.40660E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.27550E+00 0.83541E+00 -0.12350E+00 1 HC 26 0.93059E+00 -0.40989E+01 -0.39237E+01 0.37742E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.54886E+00 -0.10277E+01 0.13405E+01 1 HC 26 0.41316E+01 -0.27057E+01 -0.16752E+01 0.12823E+02 0.59730E+00 0.18750E+01 0.72000E+00 0.53622E+01 -0.52755E+01 0.13310E+01 6 C 17 0.45716E+01 -0.17157E+01 -0.22652E+01 0.65855E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.60637E+01 0.78587E+01 -0.32325E+01 8 O 19 0.44216E+01 -0.29857E+01 -0.40524E+00 0.13568E+02 -0.34790E+00 0.17063E+01 0.79000E+00 -0.18480E+01 0.21964E+01 0.37193E+01 7 N 271 0.42116E+01 -0.39057E+01 -0.45241E-01 0.80308E+01 0.27470E+00 0.11500E+01 0.85000E+00 0.27889E+01 -0.29577E+00 -0.15499E+01 1 H 274 0.52912E+01 -0.20949E+01 0.38480E+00 0.10449E+02 -0.24000E+00 0.19000E+01 0.72000E+00 -0.35134E+01 -0.82008E+00 0.30146E+01 6 CT 272 0.48361E+01 -0.11056E+01 0.43427E+00 0.73121E+01 0.14260E+00 0.12500E+01 0.85000E+00 0.12734E+01 -0.41369E+01 -0.20001E-01 1 H1 276 0.54122E+01 -0.26054E+01 0.18151E+01 0.71750E+01 -0.94000E-02 0.19000E+01 0.72000E+00 -0.54644E+00 0.25096E+00 -0.39555E+00 6 CT 277 0.61948E+01 -0.20307E+01 0.23105E+01 0.53050E+01 0.36200E-01 0.12500E+01 0.85000E+00 -0.28060E+00 -0.52528E+00 -0.48258E+00 1 HC 278 0.56213E+01 -0.36744E+01 0.17748E+01 0.49464E+01 0.36200E-01 0.12500E+01 0.85000E+00 0.15166E+00 0.50602E+00 -0.51913E+00 1 HC 278 0.40308E+01 -0.23557E+01 0.25443E+01 0.68648E+01 0.18700E-01 0.19000E+01 0.72000E+00 0.36000E+00 -0.15506E+00 0.12181E+01 6 CT 279 0.32693E+01 -0.29893E+01 0.20894E+01 0.56900E+01 0.10300E-01 0.12500E+01 0.85000E+00 0.14032E+00 0.45784E+00 0.89537E+00 1 HC 280 0.37632E+01 -0.13020E+01 0.24652E+01 0.54847E+01 0.10300E-01 0.12500E+01 0.85000E+00 -0.14267E+00 -0.11559E+01 0.52687E+00 1 HC 280 0.42023E+01 -0.27262E+01 0.40051E+01 0.50893E+01 -0.47900E-01 0.19000E+01 0.72000E+00 -0.21264E+01 0.58371E+00 0.32971E+01 6 CT 281 0.49960E+01 -0.21200E+01 0.44417E+01 0.41524E+01 0.62100E-01 0.12500E+01 0.85000E+00 -0.10973E+01 -0.99124E+00 -0.67503E+00 1 HC 282 0.44887E+01 -0.37751E+01 0.40840E+01 0.37826E+01 0.62100E-01 0.12500E+01 0.85000E+00 -0.39641E+00 0.23711E-01 0.21146E+00 1 HC 282 0.29004E+01 -0.24954E+01 0.47643E+01 0.42835E+01 -0.14300E-01 0.19000E+01 0.72000E+00 0.15281E+01 -0.19263E+01 0.80422E+01 6 CT 283 0.21026E+01 -0.31369E+01 0.43899E+01 0.39074E+01 0.11350E+00 0.12500E+01 0.85000E+00 0.36091E+01 -0.88390E+00 0.71210E+00 1 HP 284 0.26347E+01 -0.14382E+01 0.47746E+01 0.37205E+01 0.11350E+00 0.12500E+01 0.85000E+00 0.29565E+01 -0.44388E+01 -0.16750E+00 1 HP 284 0.31424E+01 -0.28963E+01 0.61966E+01 0.27511E+01 -0.38540E+00 0.16250E+01 0.79000E+00 -0.48751E+01 0.59323E+01 0.81697E+01 7 N3 285 0.23102E+01 -0.27588E+01 0.67522E+01 0.20822E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.10095E+02 -0.62187E+01 -0.11631E+02 1 H 286 0.38887E+01 -0.23427E+01 0.65926E+01 0.23719E+01 0.34000E+00 0.11500E+01 0.85000E+00 -0.31241E+01 -0.82180E+01 -0.11854E+02 1 H 286 0.34138E+01 -0.38680E+01 0.62434E+01 0.28043E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.16526E+01 -0.14203E+01 -0.72155E+01 1 H 286 0.66616E+01 -0.19757E+01 -0.24524E+00 0.98185E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.20929E+01 -0.47977E+01 -0.42911E+01 6 C 273 0.72716E+01 -0.87571E+00 -0.19524E+00 0.59185E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.16711E+01 0.65781E+01 0.48185E+01 8 O 275 0.71915E+01 -0.30658E+01 -0.78524E+00 0.89567E+01 -0.41570E+00 0.17063E+01 0.79000E+00 0.13367E+00 -0.10861E+01 0.85741E+00 7 N 7 0.66820E+01 -0.39350E+01 -0.71530E+00 0.60773E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.13679E+01 -0.16801E+00 -0.72820E+00 1 H 10 0.84823E+01 -0.30453E+01 -0.14746E+01 0.51978E+01 0.33700E-01 0.19000E+01 0.72000E+00 -0.62619E+00 -0.20249E+01 0.45092E+00 6 CT 8 0.92428E+01 -0.26305E+01 -0.81288E+00 0.36635E+01 0.82300E-01 0.12500E+01 0.85000E+00 -0.33219E+00 -0.65538E+00 -0.56593E+00 1 H1 12 0.89719E+01 -0.44666E+01 -0.17853E+01 0.27831E+01 -0.18250E+00 0.19000E+01 0.72000E+00 0.36129E-01 0.40069E+00 0.52468E+00 6 CT 13 0.99322E+01 -0.44360E+01 -0.23002E+01 0.20106E+01 0.60300E-01 0.12500E+01 0.85000E+00 -0.45481E+00 0.35342E+00 0.11680E+00 1 HC 14 0.82583E+01 -0.49808E+01 -0.24291E+01 0.26764E+01 0.60300E-01 0.12500E+01 0.85000E+00 0.50504E+00 0.13133E+00 0.32340E+00 1 HC 14 0.90903E+01 -0.50394E+01 -0.86539E+00 0.21278E+01 0.60300E-01 0.12500E+01 0.85000E+00 -0.14351E+00 0.11182E+00 -0.44673E+00 1 HC 14 0.84216E+01 -0.22157E+01 -0.27452E+01 0.67784E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.83067E-01 0.38266E+00 -0.45821E+00 6 C 9 0.93916E+01 -0.14557E+01 -0.30752E+01 0.42057E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.35134E+01 0.73405E+00 0.89918E+00 8 O 11 0.73216E+01 -0.22657E+01 -0.34853E+01 0.96480E+01 -0.34790E+00 0.17063E+01 0.79000E+00 -0.14840E+01 0.13648E+01 -0.23650E+01 7 N 271 0.65409E+01 -0.28262E+01 -0.31750E+01 0.74297E+01 0.27470E+00 0.11500E+01 0.85000E+00 0.35147E+01 0.46752E+00 -0.42311E-01 1 H 274 0.71622E+01 -0.14158E+01 -0.46858E+01 0.67021E+01 -0.24000E+00 0.19000E+01 0.72000E+00 -0.27422E+01 -0.24168E+01 -0.15153E+01 6 CT 272 0.79842E+01 -0.15941E+01 -0.53791E+01 0.36121E+01 0.14260E+00 0.12500E+01 0.85000E+00 -0.10525E+00 -0.55918E-01 0.24373E+01 1 H1 276 0.58810E+01 -0.17449E+01 -0.54457E+01 0.53554E+01 -0.94000E-02 0.19000E+01 0.72000E+00 0.29096E+00 -0.45413E+00 -0.62348E+00 6 CT 277 0.58025E+01 -0.10540E+01 -0.62851E+01 0.34442E+01 0.36200E-01 0.12500E+01 0.85000E+00 0.67885E+00 -0.68793E+00 0.13748E+01 1 HC 278 0.50369E+01 -0.15668E+01 -0.47795E+01 0.54535E+01 0.36200E-01 0.12500E+01 0.85000E+00 0.15110E+01 -0.33604E+00 -0.11414E+01 1 HC 278 0.58426E+01 -0.31863E+01 -0.59456E+01 0.45033E+01 0.18700E-01 0.19000E+01 0.72000E+00 -0.13623E+01 -0.70977E-01 -0.12203E+01 6 CT 279 0.61095E+01 -0.38604E+01 -0.51317E+01 0.46016E+01 0.10300E-01 0.12500E+01 0.85000E+00 -0.43952E+00 0.11507E+00 -0.69240E+00 1 HC 280 0.65620E+01 -0.33140E+01 -0.67545E+01 0.29713E+01 0.10300E-01 0.12500E+01 0.85000E+00 -0.86950E+00 -0.23819E+00 -0.69588E+00 1 HC 280 0.44506E+01 -0.35251E+01 -0.64549E+01 0.45472E+01 -0.47900E-01 0.19000E+01 0.72000E+00 -0.14318E+00 -0.65949E+00 -0.36750E+01 6 CT 281 0.39575E+01 -0.26167E+01 -0.68011E+01 0.42166E+01 0.62100E-01 0.12500E+01 0.85000E+00 0.16982E+01 -0.21101E+01 -0.39693E-01 1 HC 282 0.38475E+01 -0.39119E+01 -0.56333E+01 0.41073E+01 0.62100E-01 0.12500E+01 0.85000E+00 0.11982E+01 -0.18268E+00 -0.94800E+00 1 HC 282 0.44821E+01 -0.45465E+01 -0.75852E+01 0.33476E+01 -0.14300E-01 0.19000E+01 0.72000E+00 0.46196E+00 0.47738E+01 -0.76747E+01 6 CT 283 0.35643E+01 -0.51340E+01 -0.76052E+01 0.29384E+01 0.11350E+00 0.12500E+01 0.85000E+00 0.15012E+01 0.84395E+00 0.35880E+00 1 HP 284 0.53424E+01 -0.52086E+01 -0.74863E+01 0.26685E+01 0.11350E+00 0.12500E+01 0.85000E+00 -0.25338E+01 0.15370E+01 0.12257E+01 1 HP 284 0.46024E+01 -0.38645E+01 -0.89173E+01 0.24651E+01 -0.38540E+00 0.16250E+01 0.79000E+00 0.51537E+01 0.16669E+01 -0.53750E+01 7 N3 285 0.46307E+01 -0.45453E+01 -0.96628E+01 0.18180E+01 0.34000E+00 0.11500E+01 0.85000E+00 -0.36547E+01 0.34686E+01 0.92710E+01 1 H 286 0.54499E+01 -0.33162E+01 -0.89538E+01 0.19847E+01 0.34000E+00 0.11500E+01 0.85000E+00 -0.95092E+01 -0.74746E+01 0.68773E+01 1 H 286 0.38221E+01 -0.32421E+01 -0.90711E+01 0.29322E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.24597E+01 -0.93571E+01 0.58117E+01 1 H 286 0.71316E+01 0.74286E-01 -0.43052E+01 0.82954E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.71622E+01 -0.36865E+01 0.68956E+01 6 C 273 0.77116E+01 0.96429E+00 -0.49752E+01 0.41892E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.76544E+01 0.30613E+01 -0.53937E+01 8 O 275 0.65015E+01 0.36416E+00 -0.31651E+01 0.12236E+02 -0.41570E+00 0.17063E+01 0.79000E+00 -0.40903E+01 0.31662E+01 0.85068E+00 7 N 41 0.63320E+01 -0.37393E+00 -0.24969E+01 0.79921E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.45911E+01 0.53699E+00 -0.19135E+01 1 H 44 0.64212E+01 0.17650E+01 -0.27062E+01 0.11092E+02 -0.59700E-01 0.19000E+01 0.72000E+00 -0.21039E+01 -0.22597E+01 -0.22497E+00 6 CT 42 0.60961E+01 0.23955E+01 -0.35338E+01 0.58019E+01 0.86900E-01 0.12500E+01 0.85000E+00 0.96584E+00 -0.19885E+01 0.73848E+00 1 H1 46 0.54017E+01 0.19738E+01 -0.15448E+01 0.11219E+02 0.13030E+00 0.19000E+01 0.72000E+00 0.12944E+01 0.34033E+00 0.18231E+00 6 CT 47 0.55901E+01 0.11902E+01 -0.81081E+00 0.81615E+01 0.18700E-01 0.12500E+01 0.85000E+00 0.56549E+00 0.38265E+00 0.23999E+00 1 HC 48 0.55619E+01 0.33353E+01 -0.84447E+00 0.54838E+01 -0.32040E+00 0.19000E+01 0.72000E+00 -0.28201E+01 0.41869E+01 0.21527E+01 6 CT 51 0.48408E+01 0.34528E+01 -0.35588E-01 0.50326E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.12617E+01 -0.17102E+01 -0.22188E+01 1 HC 52 0.54231E+01 0.41651E+01 -0.15376E+01 0.35821E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.11610E+01 -0.24974E+01 0.79967E+00 1 HC 52 0.65566E+01 0.34427E+01 -0.41177E+00 0.43009E+01 0.88200E-01 0.12500E+01 0.85000E+00 -0.96233E+00 -0.11872E+01 -0.14812E+01 1 HC 52 0.39214E+01 0.18239E+01 -0.20360E+01 0.65649E+01 -0.43000E-01 0.19000E+01 0.72000E+00 -0.11331E+01 0.79815E+00 0.27243E+00 6 CT 49 0.38325E+01 0.93365E+00 -0.26587E+01 0.50894E+01 0.23600E-01 0.12500E+01 0.85000E+00 -0.19965E+00 0.67471E+00 -0.22199E-01 1 HC 50 0.36430E+01 0.26997E+01 -0.26222E+01 0.42255E+01 0.23600E-01 0.12500E+01 0.85000E+00 0.34838E+00 -0.52093E+00 0.24886E+00 1 HC 50 0.29692E+01 0.16954E+01 -0.81224E+00 0.45269E+01 -0.66000E-01 0.19000E+01 0.72000E+00 -0.89179E+00 0.62946E+00 -0.15171E+00 6 CT 53 0.32537E+01 0.82615E+00 -0.21925E+00 0.40179E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.11331E+00 0.20416E+00 -0.73843E+00 1 HC 54 0.30691E+01 0.25830E+01 -0.18747E+00 0.34462E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.44372E+00 -0.13117E+00 -0.34641E+00 1 HC 54 0.30405E+01 0.25701E+01 -0.16564E+00 0.33618E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.42149E+00 -0.12655E+00 -0.33491E+00 1 HC 54 0.78416E+01 0.21743E+01 -0.22852E+01 0.11348E+02 0.59730E+00 0.18750E+01 0.72000E+00 0.48326E+01 -0.44858E+01 -0.22494E+01 6 C 43 0.82316E+01 0.33443E+01 -0.24952E+01 0.59125E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.67550E+01 0.58076E+01 0.19706E+01 8 O 45 0.85716E+01 0.13045E+01 -0.16452E+01 0.11645E+02 -0.41570E+00 0.17063E+01 0.79000E+00 -0.15475E+01 0.53750E+00 0.22102E+01 7 N 244 0.83509E+01 0.32140E+00 -0.17154E+01 0.76731E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.20792E+01 0.19636E+00 -0.24711E+01 1 H 247 0.99615E+01 0.17053E+01 -0.12446E+01 0.88487E+01 -0.31000E-02 0.19000E+01 0.72000E+00 0.40138E+00 -0.13807E+01 -0.11321E+00 6 CT 245 0.99122E+01 0.25927E+01 -0.61345E+00 0.63186E+01 0.85000E-01 0.12500E+01 0.85000E+00 0.79844E+00 -0.69522E+00 -0.14967E+01 1 H1 249 0.10691E+02 0.59342E+00 -0.48532E+00 0.57663E+01 -0.36000E-02 0.19000E+01 0.72000E+00 0.85559E+00 -0.52220E+00 -0.36908E+00 6 CT 250 0.10701E+02 -0.28652E+00 -0.11285E+01 0.45433E+01 0.17100E-01 0.12500E+01 0.85000E+00 0.50127E+00 -0.79248E-01 0.83276E-01 1 HC 251 0.10145E+02 0.40546E+00 0.43900E+00 0.46593E+01 0.17100E-01 0.12500E+01 0.85000E+00 0.82797E+00 -0.65388E+00 -0.46899E+00 1 HC 251 0.12142E+02 0.10450E+01 -0.17508E+00 0.38862E+01 -0.64500E-01 0.19000E+01 0.72000E+00 0.74675E+00 -0.16825E+00 0.13888E+01 6 CT 252 0.12112E+02 0.20155E+01 0.32028E+00 0.36720E+01 0.35200E-01 0.12500E+01 0.85000E+00 0.19199E+00 -0.45841E+00 -0.23376E+00 1 HC 253 0.12710E+02 0.11141E+01 -0.11027E+01 0.28338E+01 0.35200E-01 0.12500E+01 0.85000E+00 -0.37549E+00 -0.37970E+00 -0.12005E+00 1 HC 253 0.12782E+02 0.24285E-01 0.74476E+00 0.30520E+01 0.69510E+00 0.18750E+01 0.72000E+00 -0.12442E+01 -0.39673E+01 -0.62382E+01 6 C 254 0.12462E+02 -0.11457E+01 0.55476E+00 0.22745E+01 -0.60860E+00 0.14800E+01 0.85000E+00 -0.80482E+00 0.67667E+01 0.76759E+01 8 O 255 0.13592E+02 0.44476E+00 0.16947E+01 0.22942E+01 -0.94070E+00 0.17063E+01 0.79000E+00 0.82002E+01 0.67001E+01 0.15337E+02 7 N 256 0.13781E+02 0.14296E+01 0.18142E+01 0.18191E+01 0.42510E+00 0.11500E+01 0.85000E+00 -0.49800E+01 -0.63411E+01 -0.67087E+01 1 H 257 0.14033E+02 -0.21759E+00 0.23165E+01 0.16302E+01 0.42510E+00 0.11500E+01 0.85000E+00 -0.58272E+01 -0.10550E+00 -0.98696E+01 1 H 257 0.10782E+02 0.20043E+01 -0.25052E+01 0.84679E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.37550E+01 -0.17943E+01 -0.22534E+01 6 C 246 0.11522E+02 0.30043E+01 -0.26752E+01 0.40227E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.21307E+01 0.25127E+01 0.58127E+01 8 O 248 0.10692E+02 0.10744E+01 -0.34253E+01 0.83287E+01 -0.51630E+00 0.17063E+01 0.79000E+00 -0.51146E+01 0.23404E+01 0.29322E+01 7 N 210 0.99698E+01 0.37258E+00 -0.33450E+01 0.72480E+01 0.29360E+00 0.11500E+01 0.85000E+00 0.14752E+01 -0.15109E+01 -0.10930E+01 1 H 213 0.11412E+02 0.12143E+01 -0.47152E+01 0.46985E+01 0.38100E-01 0.19000E+01 0.72000E+00 0.20880E+01 0.31389E+00 -0.31204E+01 6 CT 211 0.12485E+02 0.11447E+01 -0.45363E+01 0.33997E+01 0.88000E-01 0.12500E+01 0.85000E+00 0.20910E+01 -0.10693E+01 -0.19814E+01 1 H1 215 0.11091E+02 -0.26295E-01 -0.55451E+01 0.32363E+01 -0.30300E-01 0.19000E+01 0.72000E+00 0.32367E+01 -0.57206E+00 -0.26452E+01 6 CT 216 0.10220E+02 0.20213E+00 -0.61594E+01 0.28829E+01 -0.12200E-01 0.12500E+01 0.85000E+00 0.14055E+01 -0.38478E+00 -0.10027E+01 1 HC 217 0.10963E+02 -0.86663E+00 -0.48626E+01 0.29546E+01 -0.12200E-01 0.12500E+01 0.85000E+00 0.10579E+01 0.28804E+00 -0.69657E+00 1 HC 217 0.12322E+02 -0.24571E+00 -0.64252E+01 0.24147E+01 0.79940E+00 0.18750E+01 0.72000E+00 0.13303E+02 -0.52494E+00 -0.72171E+01 6 C 218 0.13362E+02 -0.54571E+00 -0.58152E+01 0.18673E+01 -0.80140E+00 0.14800E+01 0.85000E+00 -0.11556E+02 0.21274E+01 0.61689E+01 8 O2 219 0.12122E+02 0.42870E-02 -0.76252E+01 0.18204E+01 -0.80140E+00 0.14800E+01 0.85000E+00 -0.12414E+02 -0.44069E+00 0.58004E+01 8 O2 219 0.11092E+02 0.25343E+01 -0.53852E+01 0.45209E+01 0.53660E+00 0.18750E+01 0.72000E+00 0.77850E+01 -0.20842E+01 -0.34700E+01 6 C 212 0.11952E+02 0.32343E+01 -0.59752E+01 0.22705E+01 -0.58190E+00 0.14800E+01 0.85000E+00 -0.10445E+02 0.33096E+01 0.32823E+01 8 O 214 0.98116E+01 0.29443E+01 -0.53653E+01 0.67250E+01 -0.34790E+00 0.17063E+01 0.79000E+00 -0.21773E+01 0.15578E+01 0.17299E+00 7 N 271 0.92213E+01 0.26942E+01 -0.45848E+01 0.59185E+01 0.27470E+00 0.11500E+01 0.85000E+00 0.40762E+01 -0.10829E+01 -0.32481E+00 1 H 274 0.95021E+01 0.41843E+01 -0.61259E+01 0.48787E+01 -0.24000E+00 0.19000E+01 0.72000E+00 -0.24175E+01 0.19533E+01 -0.95406E+00 6 CT 272 0.10165E+02 0.42636E+01 -0.69873E+01 0.38490E+01 0.14260E+00 0.12500E+01 0.85000E+00 0.26624E+01 -0.38841E+00 0.12014E+01 1 H1 276 0.83117E+01 0.39942E+01 -0.70360E+01 0.42515E+01 -0.94000E-02 0.19000E+01 0.72000E+00 -0.80533E+00 0.56122E+00 -0.89670E+00 6 CT 277 0.84805E+01 0.30902E+01 -0.76214E+01 0.32042E+01 0.36200E-01 0.12500E+01 0.85000E+00 0.23294E+00 0.41112E+00 0.43559E+00 1 HC 278 0.84109E+01 0.46896E+01 -0.78696E+01 0.39244E+01 0.36200E-01 0.12500E+01 0.85000E+00 -0.55229E+00 -0.47563E+00 0.42361E+00 1 HC 278 0.69113E+01 0.40137E+01 -0.65247E+01 0.50215E+01 0.18700E-01 0.19000E+01 0.72000E+00 -0.37230E+00 0.67847E+00 -0.13167E+01 6 CT 279 0.68817E+01 0.45017E+01 -0.55505E+01 0.56286E+01 0.10300E-01 0.12500E+01 0.85000E+00 -0.13278E+00 0.15771E+00 -0.42881E+00 1 HC 280 0.65350E+01 0.29937E+01 -0.64460E+01 0.37675E+01 0.10300E-01 0.12500E+01 0.85000E+00 0.59935E-01 0.48042E+00 -0.39253E+00 1 HC 280 0.60415E+01 0.48051E+01 -0.75152E+01 0.43524E+01 -0.47900E-01 0.19000E+01 0.72000E+00 -0.10173E+01 0.50891E+00 -0.39700E+01 6 CT 281 0.64381E+01 0.58155E+01 -0.76144E+01 0.32496E+01 0.62100E-01 0.12500E+01 0.85000E+00 0.48157E+00 -0.17543E+01 0.20068E+00 1 HC 282 0.50260E+01 0.48839E+01 -0.71269E+01 0.52215E+01 0.62100E-01 0.12500E+01 0.85000E+00 0.14570E+01 -0.29305E+00 0.32217E+00 1 HC 282 0.60122E+01 0.41336E+01 -0.88756E+01 0.31176E+01 -0.14300E-01 0.19000E+01 0.72000E+00 -0.31800E+01 0.61838E+01 -0.47803E+01 6 CT 283 0.53355E+01 0.32792E+01 -0.88752E+01 0.25285E+01 0.11350E+00 0.12500E+01 0.85000E+00 0.14187E+01 0.25211E+01 0.90690E+00 1 HP 284 0.70197E+01 0.38872E+01 -0.92113E+01 0.27176E+01 0.11350E+00 0.12500E+01 0.85000E+00 -0.58440E+00 0.14335E+01 0.35939E+01 1 HP 284 0.54608E+01 0.51453E+01 -0.98667E+01 0.22209E+01 -0.38540E+00 0.16250E+01 0.79000E+00 -0.19391E+01 0.43914E+01 -0.61278E+01 7 N3 285 0.54227E+01 0.47358E+01 -0.10789E+02 0.16976E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.96949E+00 -0.13943E+01 0.82561E+01 1 H 286 0.60484E+01 0.59659E+01 -0.99044E+01 0.18108E+01 0.34000E+00 0.11500E+01 0.85000E+00 -0.96737E+00 -0.97773E+01 0.65441E+01 1 H 286 0.45249E+01 0.54175E+01 -0.96018E+01 0.20700E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.69602E+01 -0.72137E+01 0.32080E+01 1 H 286 0.95316E+01 0.54643E+01 -0.53652E+01 0.45603E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.92174E+01 -0.10916E+01 0.18999E+00 6 C 273 0.98516E+01 0.65143E+01 -0.60152E+01 0.23033E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.77130E+01 -0.20527E+01 0.51528E+00 8 O 275 0.93515E+01 0.55341E+01 -0.40751E+01 0.69793E+01 -0.51630E+00 0.17063E+01 0.79000E+00 -0.42703E+01 0.18100E+01 -0.34696E+00 7 N 232 0.91820E+01 0.46666E+01 -0.35865E+01 0.66556E+01 0.29360E+00 0.11500E+01 0.85000E+00 0.31837E+01 -0.62581E+00 -0.13204E+01 1 H 235 0.93717E+01 0.67447E+01 -0.32855E+01 0.49547E+01 0.39700E-01 0.19000E+01 0.72000E+00 0.11303E+01 0.37568E+00 -0.17880E+00 6 CT 233 0.95705E+01 0.75997E+01 -0.39318E+01 0.34007E+01 0.11050E+00 0.12500E+01 0.85000E+00 0.11397E+01 0.29772E+00 -0.76245E+00 1 H1 237 0.79815E+01 0.70046E+01 -0.26544E+01 0.45167E+01 0.56000E-01 0.19000E+01 0.72000E+00 0.75926E+00 0.19433E+01 -0.79071E+00 6 CT 238 0.80608E+01 0.78955E+01 -0.20314E+01 0.32281E+01 -0.17300E-01 0.12500E+01 0.85000E+00 -0.38123E-01 0.90803E+00 -0.35410E+00 1 HC 239 0.77530E+01 0.61796E+01 -0.19796E+01 0.39899E+01 -0.17300E-01 0.12500E+01 0.85000E+00 -0.87861E-01 0.17785E+00 0.31571E+00 1 HC 239 0.68508E+01 0.71833E+01 -0.36657E+01 0.44703E+01 0.13600E-01 0.19000E+01 0.72000E+00 0.30006E+00 0.46790E+01 -0.24243E+01 6 CT 240 0.58912E+01 0.70358E+01 -0.31702E+01 0.40102E+01 -0.42500E-01 0.12500E+01 0.85000E+00 -0.59835E+00 0.97663E+00 -0.35431E+00 1 HC 241 0.69207E+01 0.64144E+01 -0.44351E+01 0.64659E+01 -0.42500E-01 0.12500E+01 0.85000E+00 -0.74279E+00 0.18035E+01 -0.99110E+00 1 HC 241 0.68816E+01 0.85543E+01 -0.43252E+01 0.30497E+01 0.80540E+00 0.18750E+01 0.72000E+00 0.13390E+02 0.20607E+01 -0.17172E+01 6 C 242 0.72116E+01 0.95543E+01 -0.37152E+01 0.21598E+01 -0.81880E+00 0.14800E+01 0.85000E+00 -0.16672E+02 -0.21818E+01 -0.10251E+01 8 O2 243 0.65516E+01 0.85143E+01 -0.55352E+01 0.22775E+01 -0.81880E+00 0.14800E+01 0.85000E+00 -0.18671E+02 0.17688E+01 0.23128E+00 8 O2 243 0.10372E+02 0.67243E+01 -0.21552E+01 0.40351E+01 0.53660E+00 0.18750E+01 0.72000E+00 0.28732E+01 -0.87171E+00 -0.27893E+01 6 C 234 0.10502E+02 0.77243E+01 -0.14452E+01 0.23358E+01 -0.58190E+00 0.14800E+01 0.85000E+00 -0.34330E+01 -0.35200E+01 0.28009E+01 8 O 236 0.11012E+02 0.55844E+01 -0.19252E+01 0.48460E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.12086E+01 0.18265E+01 0.29613E+01 7 N 1 0.10771E+02 0.47728E+01 -0.24762E+01 0.55808E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.11051E+01 -0.10671E+00 -0.14220E+01 1 H 4 0.12032E+02 0.54641E+01 -0.92550E+00 0.31135E+01 -0.25200E-01 0.19000E+01 0.72000E+00 -0.82549E+00 0.49768E+00 -0.44465E-01 6 CT 2 0.12735E+02 0.46816E+01 -0.12125E+01 0.24763E+01 0.69800E-01 0.12500E+01 0.85000E+00 -0.46614E+00 0.71585E-01 -0.26243E+00 1 H1 6 0.12717E+02 0.63092E+01 -0.99482E+00 0.22198E+01 0.69800E-01 0.12500E+01 0.85000E+00 -0.66965E+00 -0.17428E+00 -0.21840E+00 1 H1 6 0.11642E+02 0.52743E+01 0.48476E+00 0.38080E+01 0.59730E+00 0.18750E+01 0.72000E+00 -0.12147E+01 -0.16363E+01 -0.32650E+01 6 C 3 0.12522E+02 0.51943E+01 0.13848E+01 0.24079E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.34795E+01 -0.10047E+01 0.36750E+01 8 O 5 0.10332E+02 0.51143E+01 0.75486E+00 0.67727E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.11823E+01 0.21699E+01 0.23403E+01 7 N 41 0.97104E+01 0.48238E+01 0.13401E-01 0.45747E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.47473E+01 0.63723E+00 0.10460E+01 1 H 44 0.99217E+01 0.49145E+01 0.21549E+01 0.83312E+01 -0.59700E-01 0.19000E+01 0.72000E+00 0.47302E+00 0.36137E+01 -0.19104E+01 6 CT 42 0.10490E+02 0.55822E+01 0.28027E+01 0.64567E+01 0.86900E-01 0.12500E+01 0.85000E+00 0.55808E+00 -0.13469E+01 -0.12152E+01 1 H1 46 0.83811E+01 0.53036E+01 0.22441E+01 0.79774E+01 0.13030E+00 0.19000E+01 0.72000E+00 0.56140E+00 -0.72564E+00 0.66551E+00 6 CT 47 0.78477E+01 0.46024E+01 0.16022E+01 0.61643E+01 0.18700E-01 0.12500E+01 0.85000E+00 0.32390E+00 0.12486E+00 0.43109E+00 1 HC 48 0.78410E+01 0.51246E+01 0.36758E+01 0.49379E+01 -0.32040E+00 0.19000E+01 0.72000E+00 -0.23752E+01 0.15382E+01 0.29069E+01 6 CT 51 0.67856E+01 0.53907E+01 0.37340E+01 0.48078E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.23634E+01 -0.53813E+00 -0.85772E+00 1 HC 52 0.83748E+01 0.57563E+01 0.43858E+01 0.33934E+01 0.88200E-01 0.12500E+01 0.85000E+00 -0.36252E+00 -0.19056E+01 -0.21063E+01 1 HC 52 0.79309E+01 0.40917E+01 0.40123E+01 0.46713E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.80371E+00 0.16003E+01 -0.20501E+01 1 HC 52 0.81619E+01 0.67448E+01 0.16851E+01 0.40899E+01 -0.43000E-01 0.19000E+01 0.72000E+00 -0.78182E+00 0.49150E+00 0.33269E+00 6 CT 49 0.87795E+01 0.68838E+01 0.79770E+00 0.36555E+01 0.23600E-01 0.12500E+01 0.85000E+00 0.25498E+00 -0.37098E+00 -0.30728E+00 1 HC 50 0.84491E+01 0.74682E+01 0.24483E+01 0.26049E+01 0.23600E-01 0.12500E+01 0.85000E+00 0.13658E+00 -0.15506E+00 -0.36303E+00 1 HC 50 0.66568E+01 0.69488E+01 0.13228E+01 0.30975E+01 -0.66000E-01 0.19000E+01 0.72000E+00 -0.63379E+00 0.27774E+00 0.24754E+00 6 CT 53 0.63598E+01 0.62203E+01 0.56831E+00 0.24594E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.51653E+00 -0.36050E-01 0.22770E+00 1 HC 54 0.60457E+01 0.67928E+01 0.22119E+01 0.32632E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.39046E+00 -0.51220E+00 -0.57785E-01 1 HC 54 0.63269E+01 0.62359E+01 0.56717E+00 0.24224E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.50883E+00 -0.35120E-01 0.22053E+00 1 HC 54 0.10142E+02 0.34743E+01 0.25848E+01 0.92897E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.96209E+00 -0.15853E+01 -0.70597E+00 6 C 43 0.96316E+01 0.25343E+01 0.19648E+01 0.54202E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.50277E+01 -0.20653E+01 0.98770E+00 8 O 45 0.10882E+02 0.32743E+01 0.36748E+01 0.11541E+02 -0.25480E+00 0.17063E+01 0.79000E+00 0.36050E+01 0.17125E+01 0.21893E+01 7 N 96 0.11511E+02 0.43851E+01 0.44549E+01 0.43882E+01 0.19200E-01 0.19000E+01 0.72000E+00 -0.33543E+00 -0.49087E+00 -0.74888E+00 6 CT 105 0.11948E+02 0.51386E+01 0.37997E+01 0.33632E+01 0.39100E-01 0.12500E+01 0.85000E+00 -0.66828E+00 -0.70219E+00 -0.87227E+00 1 H1 106 0.10808E+02 0.48303E+01 0.51585E+01 0.38230E+01 0.39100E-01 0.12500E+01 0.85000E+00 0.44341E+00 -0.71776E+00 -0.77080E+00 1 H1 106 0.12593E+02 0.36045E+01 0.51948E+01 0.31356E+01 0.18900E-01 0.19000E+01 0.72000E+00 -0.56740E+00 -0.17673E+00 -0.11696E+00 6 CT 103 0.13452E+02 0.34163E+01 0.45517E+01 0.23212E+01 0.21300E-01 0.12500E+01 0.85000E+00 -0.10234E+00 0.16610E-01 0.16097E-01 1 HC 104 0.12919E+02 0.41395E+01 0.60868E+01 0.22889E+01 0.21300E-01 0.12500E+01 0.85000E+00 -0.31809E+00 0.10135E+00 0.32574E+00 1 HC 104 0.11891E+02 0.23339E+01 0.55557E+01 0.39042E+01 -0.70000E-02 0.19000E+01 0.72000E+00 0.72079E+00 -0.15353E+00 -0.36259E+00 6 CT 101 0.12596E+02 0.15606E+01 0.58622E+01 0.23186E+01 0.25300E-01 0.12500E+01 0.85000E+00 -0.69213E+00 0.13845E+00 -0.34548E+00 1 HC 102 0.11179E+02 0.24925E+01 0.63658E+01 0.41697E+01 0.25300E-01 0.12500E+01 0.85000E+00 0.61119E+00 -0.56738E-01 0.23917E-01 1 HC 102 0.11152E+02 0.19440E+01 0.42344E+01 0.75035E+01 -0.26600E-01 0.19000E+01 0.72000E+00 0.42538E+01 0.96091E+00 0.85500E-01 6 CT 97 0.11728E+02 0.13576E+01 0.35188E+01 0.57328E+01 0.64100E-01 0.12500E+01 0.85000E+00 -0.84234E+00 0.26304E+00 0.73345E-01 1 H1 100 0.98616E+01 0.12243E+01 0.45648E+01 0.10087E+02 0.58960E+00 0.18750E+01 0.72000E+00 -0.80092E+00 -0.41712E+01 -0.12667E+01 6 C 98 0.89516E+01 0.18543E+01 0.51648E+01 0.67436E+01 -0.57480E+00 0.14800E+01 0.85000E+00 -0.53721E+01 0.61442E+01 0.25978E+01 8 O 99 0.97516E+01 -0.45714E-01 0.42548E+01 0.12534E+02 -0.25480E+00 0.17063E+01 0.79000E+00 0.10032E+01 -0.28397E+01 0.29460E+00 7 N 96 0.10723E+02 -0.89587E+00 0.35250E+01 0.44749E+01 0.19200E-01 0.19000E+01 0.72000E+00 -0.39395E+00 0.75745E+00 0.40092E+00 6 CT 105 0.11276E+02 -0.32136E+00 0.27821E+01 0.49429E+01 0.39100E-01 0.12500E+01 0.85000E+00 -0.48585E+00 0.31863E+00 0.28624E+00 1 H1 106 0.11401E+02 -0.13982E+01 0.42145E+01 0.25756E+01 0.39100E-01 0.12500E+01 0.85000E+00 -0.90130E+00 0.54943E+00 -0.49127E+00 1 H1 106 0.97713E+01 -0.19056E+01 0.28438E+01 0.37580E+01 0.18900E-01 0.19000E+01 0.72000E+00 0.21949E-01 0.40232E+00 0.40279E+00 6 CT 103 0.92774E+01 -0.14511E+01 0.19849E+01 0.37479E+01 0.21300E-01 0.12500E+01 0.85000E+00 0.28609E+00 -0.25311E+00 0.21026E+00 1 HC 104 0.10299E+02 -0.28116E+01 0.25461E+01 0.22991E+01 0.21300E-01 0.12500E+01 0.85000E+00 -0.22693E-01 0.20331E+00 -0.63099E-01 1 HC 104 0.87812E+01 -0.21765E+01 0.39749E+01 0.40370E+01 -0.70000E-02 0.19000E+01 0.72000E+00 -0.72604E-01 0.52833E+00 -0.58671E-01 6 CT 101 0.78695E+01 -0.26318E+01 0.35881E+01 0.32631E+01 0.25300E-01 0.12500E+01 0.85000E+00 0.15447E+00 0.60411E+00 0.12241E+00 1 HC 102 0.92183E+01 -0.28309E+01 0.47292E+01 0.26666E+01 0.25300E-01 0.12500E+01 0.85000E+00 -0.34464E+00 0.58162E+00 -0.21577E+00 1 HC 102 0.85109E+01 -0.78539E+00 0.45343E+01 0.78633E+01 -0.26600E-01 0.19000E+01 0.72000E+00 0.15931E+01 -0.16504E+01 -0.20914E+01 6 CT 97 0.76992E+01 -0.37954E+00 0.39304E+01 0.65036E+01 0.64100E-01 0.12500E+01 0.85000E+00 0.15224E+01 -0.41716E+00 -0.34613E+00 1 H1 100 0.81116E+01 -0.75571E+00 0.59848E+01 0.66846E+01 0.58960E+00 0.18750E+01 0.72000E+00 0.57313E+01 0.18676E+01 -0.69267E+00 6 C 98 0.69016E+01 -0.76572E+00 0.63448E+01 0.37057E+01 -0.57480E+00 0.14800E+01 0.85000E+00 -0.99701E+01 0.41181E+00 0.12551E+01 8 O 99 0.90621E+01 -0.71560E+00 0.68846E+01 0.62482E+01 -0.51630E+00 0.17063E+01 0.79000E+00 0.25655E+01 -0.48546E+00 0.17491E+01 7 N 210 0.10005E+02 -0.50727E+00 0.65870E+01 0.39539E+01 0.29360E+00 0.11500E+01 0.85000E+00 -0.60825E+01 0.18443E-01 0.50133E+00 1 H 213 0.87512E+01 -0.74623E+00 0.83349E+01 0.44884E+01 0.38100E-01 0.19000E+01 0.72000E+00 0.24413E+01 0.15268E+01 -0.20924E+00 6 CT 211 0.81261E+01 -0.16095E+01 0.85631E+01 0.29368E+01 0.88000E-01 0.12500E+01 0.85000E+00 0.94040E+00 0.48186E+00 0.20072E-01 1 H1 215 0.10032E+02 -0.11165E+01 0.91146E+01 0.28803E+01 -0.30300E-01 0.19000E+01 0.72000E+00 0.61745E+00 0.33811E+01 0.35046E+01 6 CT 216 0.10875E+02 -0.10264E+01 0.84299E+01 0.24425E+01 -0.12200E-01 0.12500E+01 0.85000E+00 -0.36339E+00 0.10780E+01 0.41844E-01 1 HC 217 0.99424E+01 -0.21556E+01 0.94317E+01 0.21078E+01 -0.12200E-01 0.12500E+01 0.85000E+00 0.13904E+00 0.10435E+01 0.12650E+01 1 HC 217 0.10252E+02 -0.21571E+00 0.10325E+02 0.26479E+01 0.79940E+00 0.18750E+01 0.72000E+00 0.19129E+01 -0.96060E+00 0.88186E+01 6 C 218 0.10412E+02 0.10043E+01 0.10105E+02 0.22793E+01 -0.80140E+00 0.14800E+01 0.85000E+00 -0.46555E+01 -0.12499E+01 -0.68743E+01 8 O2 219 0.10242E+02 -0.71571E+00 0.11485E+02 0.18660E+01 -0.80140E+00 0.14800E+01 0.85000E+00 0.73078E+00 0.33536E+01 -0.61118E+01 8 O2 219 0.80516E+01 0.53429E+00 0.88048E+01 0.57692E+01 0.53660E+00 0.18750E+01 0.72000E+00 0.64286E+01 -0.45854E-01 -0.19723E+00 6 C 212 0.73716E+01 0.58429E+00 0.98648E+01 0.29855E+01 -0.58190E+00 0.14800E+01 0.85000E+00 -0.99901E+01 0.47035E+01 -0.18751E+01 8 O 214 0.81115E+01 0.15643E+01 0.79850E+01 0.99044E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.29319E+01 0.52130E+00 0.26481E+01 7 N 244 0.83726E+01 0.14137E+01 0.70210E+01 0.83756E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.43835E+00 -0.23162E+01 0.17772E+01 1 H 247 0.74315E+01 0.28343E+01 0.83559E+01 0.81019E+01 -0.31000E-02 0.19000E+01 0.72000E+00 0.39399E+01 -0.27694E+01 0.74144E+00 6 CT 245 0.73525E+01 0.28936E+01 0.94415E+01 0.56601E+01 0.85000E-01 0.12500E+01 0.85000E+00 0.17447E+01 -0.18510E+01 -0.38681E+00 1 H1 249 0.82213E+01 0.40448E+01 0.78242E+01 0.66027E+01 -0.36000E-02 0.19000E+01 0.72000E+00 0.15152E+01 0.24102E+01 -0.18159E+00 6 CT 250 0.76761E+01 0.49468E+01 0.81024E+01 0.58923E+01 0.17100E-01 0.12500E+01 0.85000E+00 0.13471E+01 0.59757E+00 -0.77836E+00 1 HC 251 0.83207E+01 0.39352E+01 0.67442E+01 0.53655E+01 0.17100E-01 0.12500E+01 0.85000E+00 -0.39969E+00 0.97562E+00 0.10829E+01 1 HC 251 0.96117E+01 0.40440E+01 0.84851E+01 0.43711E+01 -0.64500E-01 0.19000E+01 0.72000E+00 -0.15662E+00 0.17273E+01 -0.34117E+00 6 CT 252 0.10130E+02 0.31179E+01 0.82357E+01 0.38771E+01 0.35200E-01 0.12500E+01 0.85000E+00 0.68544E+00 -0.17084E+00 0.65409E+00 1 HC 253 0.95021E+01 0.40642E+01 0.95694E+01 0.31367E+01 0.35200E-01 0.12500E+01 0.85000E+00 0.52634E+00 -0.52332E+00 -0.22203E+00 1 HC 253 0.10452E+02 0.52343E+01 0.80348E+01 0.33962E+01 0.69510E+00 0.18750E+01 0.72000E+00 0.24316E+01 -0.16901E+01 -0.65590E+00 6 C 254 0.11672E+02 0.52043E+01 0.82648E+01 0.20871E+01 -0.60860E+00 0.14800E+01 0.85000E+00 -0.75757E+01 0.26877E+01 -0.29716E+01 8 O 255 0.98312E+01 0.62041E+01 0.74148E+01 0.30428E+01 -0.94070E+00 0.17063E+01 0.79000E+00 -0.45885E+01 0.12505E+02 -0.59234E+01 7 N 256 0.88351E+01 0.61545E+01 0.72553E+01 0.37452E+01 0.42510E+00 0.11500E+01 0.85000E+00 0.68241E+01 -0.89192E+01 0.61410E+01 1 H 257 0.10343E+02 0.70171E+01 0.71037E+01 0.18425E+01 0.42510E+00 0.11500E+01 0.85000E+00 0.23343E-01 -0.10560E+02 0.49994E+01 1 H 257 0.60216E+01 0.29343E+01 0.77348E+01 0.78562E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.50962E+01 -0.41396E+01 -0.37006E+01 6 C 246 0.52616E+01 0.38143E+01 0.81248E+01 0.57417E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.86668E+01 0.27296E+01 0.41779E+01 8 O 248 0.56915E+01 0.20544E+01 0.68148E+01 0.92278E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.45166E+01 -0.48213E+00 0.65352E+00 7 N 244 0.63525E+01 0.13232E+01 0.65944E+01 0.74092E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.16535E+01 0.18292E+01 0.18863E+00 1 H 247 0.44315E+01 0.20744E+01 0.61147E+01 0.91523E+01 -0.31000E-02 0.19000E+01 0.72000E+00 0.41735E+01 0.16615E+01 -0.29313E+01 6 CT 245 0.41520E+01 0.31027E+01 0.58851E+01 0.85379E+01 0.85000E-01 0.12500E+01 0.85000E+00 -0.10928E+00 -0.15605E+01 -0.81433E+00 1 H1 249 0.45706E+01 0.14336E+01 0.47143E+01 0.78168E+01 -0.36000E-02 0.19000E+01 0.72000E+00 0.95766E+00 0.13131E+01 0.10589E+01 6 CT 250 0.36148E+01 0.15428E+01 0.42018E+01 0.57539E+01 0.17100E-01 0.12500E+01 0.85000E+00 0.91330E+00 0.31498E+00 0.13564E+01 1 HC 251 0.47400E+01 0.36451E+00 0.48435E+01 0.54886E+01 0.17100E-01 0.12500E+01 0.85000E+00 0.37872E-01 0.67056E+00 -0.58271E+00 1 HC 251 0.57020E+01 0.20553E+01 0.38650E+01 0.70854E+01 -0.64500E-01 0.19000E+01 0.72000E+00 -0.17001E-01 0.19028E+01 0.23536E+01 6 CT 252 0.66536E+01 0.19254E+01 0.43805E+01 0.67456E+01 0.35200E-01 0.12500E+01 0.85000E+00 -0.94330E+00 -0.16286E+00 -0.99089E-01 1 HC 253 0.55139E+01 0.31213E+01 0.37363E+01 0.49966E+01 0.35200E-01 0.12500E+01 0.85000E+00 -0.52485E-01 -0.26178E+00 0.83751E+00 1 HC 253 0.57716E+01 0.13843E+01 0.25248E+01 0.60322E+01 0.69510E+00 0.18750E+01 0.72000E+00 0.88703E+01 -0.55182E+01 -0.26052E+01 6 C 254 0.47416E+01 0.89429E+00 0.20348E+01 0.45979E+01 -0.60860E+00 0.14800E+01 0.85000E+00 -0.80324E+01 0.33922E+01 -0.82388E+00 8 O 255 0.69215E+01 0.13243E+01 0.18749E+01 0.45204E+01 -0.94070E+00 0.17063E+01 0.79000E+00 -0.13893E+01 0.56159E+01 0.95668E+00 7 N 256 0.77625E+01 0.17147E+01 0.22752E+01 0.40466E+01 0.42510E+00 0.11500E+01 0.85000E+00 -0.32248E+01 -0.42778E+01 -0.26344E+01 1 H 257 0.69717E+01 0.87321E+00 0.97262E+00 0.39594E+01 0.42510E+00 0.11500E+01 0.85000E+00 0.17425E+01 -0.30552E+00 0.24583E+01 1 H 257 0.32816E+01 0.13843E+01 0.68248E+01 0.69482E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.31257E+01 0.16777E+01 -0.39855E+01 6 C 246 0.32716E+01 0.20429E+00 0.71448E+01 0.37641E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.50318E+01 -0.96803E+01 0.84787E+01 8 O 248 0.21716E+01 0.21144E+01 0.69147E+01 0.83178E+01 -0.34790E+00 0.17063E+01 0.79000E+00 -0.39425E+01 0.32306E-01 0.27228E+01 7 N 287 0.21516E+01 0.30330E+01 0.64954E+01 0.61993E+01 0.27470E+00 0.11500E+01 0.85000E+00 0.25907E+01 -0.78627E+01 0.40164E+00 1 H 290 0.89165E+00 0.15237E+01 0.74249E+01 0.70648E+01 -0.26370E+00 0.19000E+01 0.72000E+00 0.35004E+01 0.29497E+00 0.58428E+01 6 CT 288 0.10307E+01 0.46101E+00 0.76235E+01 0.50093E+01 0.15600E+00 0.12500E+01 0.85000E+00 0.12789E+00 0.58480E+01 -0.22051E+01 1 H1 292 0.54218E+00 0.21247E+01 0.87652E+01 0.51510E+01 -0.70000E-03 0.19000E+01 0.72000E+00 0.11547E+00 -0.24431E+01 -0.10983E+01 6 CT 293 0.82932E+00 0.31760E+01 0.87449E+01 0.46953E+01 0.32700E-01 0.12500E+01 0.85000E+00 -0.13704E+01 -0.20424E+01 0.20511E+00 1 HC 294 0.12266E+01 0.17173E+01 0.95093E+01 0.35582E+01 0.32700E-01 0.12500E+01 0.85000E+00 -0.10793E+01 -0.49145E+00 -0.13436E+01 1 HC 294 -0.89892E+00 0.19935E+01 0.92445E+01 0.49118E+01 0.39000E-01 0.19000E+01 0.72000E+00 0.57384E+00 -0.77255E+00 -0.13784E+01 6 CT 295 -0.11953E+01 0.94535E+00 0.92052E+01 0.47612E+01 0.28500E-01 0.12500E+01 0.85000E+00 0.83833E-01 -0.46253E+00 -0.45119E+00 1 HC 296 -0.15557E+01 0.25520E+01 0.85775E+01 0.43053E+01 0.28500E-01 0.12500E+01 0.85000E+00 0.12899E+01 -0.80836E+00 -0.97721E+00 1 HC 296 -0.10376E+01 0.25051E+01 0.10665E+02 0.37557E+01 0.48600E-01 0.19000E+01 0.72000E+00 -0.53407E+01 -0.16301E+01 0.11842E+01 6 CT 297 -0.64402E+00 0.35199E+01 0.10724E+02 0.36689E+01 0.68700E-01 0.12500E+01 0.85000E+00 -0.22945E+01 0.41709E+00 -0.91533E+00 1 H1 298 -0.45297E+00 0.18791E+01 0.11340E+02 0.26269E+01 0.68700E-01 0.12500E+01 0.85000E+00 -0.15431E+01 -0.69352E-01 -0.14057E+01 1 H1 298 -0.24386E+01 0.25140E+01 0.11085E+02 0.40499E+01 -0.52950E+00 0.17063E+01 0.79000E+00 -0.64979E+01 -0.95679E+00 0.70147E+01 7 N2 299 -0.28565E+01 0.16185E+01 0.11294E+02 0.44690E+01 0.34560E+00 0.11500E+01 0.85000E+00 0.91654E+01 -0.78242E+00 -0.54575E+01 1 H 300 -0.31784E+01 0.36143E+01 0.11215E+02 0.29422E+01 0.80760E+00 0.18750E+01 0.72000E+00 0.90226E+01 -0.68319E+01 -0.20984E+01 6 CA 301 -0.26780E+01 0.48539E+01 0.11105E+02 0.24922E+01 -0.86270E+00 0.17063E+01 0.79000E+00 -0.90846E+01 0.82275E+01 0.10928E+01 7 N2 302 -0.17006E+01 0.50239E+01 0.10915E+02 0.24793E+01 0.44780E+00 0.11500E+01 0.85000E+00 -0.14573E+01 -0.36066E+01 -0.22263E+01 1 H 303 -0.33028E+01 0.56397E+01 0.11216E+02 0.17648E+01 0.44780E+00 0.11500E+01 0.85000E+00 0.82970E+01 -0.69473E+01 -0.34254E+00 1 H 303 -0.44983E+01 0.34940E+01 0.11375E+02 0.22111E+01 -0.86270E+00 0.17063E+01 0.79000E+00 -0.80494E+01 0.28286E+01 -0.10717E+01 7 N2 302 -0.49580E+01 0.25952E+01 0.11405E+02 0.17249E+01 0.44780E+00 0.11500E+01 0.85000E+00 0.62745E+01 0.28936E+01 0.27129E+00 1 H 303 -0.50604E+01 0.43272E+01 0.11475E+02 0.16390E+01 0.44780E+00 0.11500E+01 0.85000E+00 0.53962E+01 -0.60009E+01 0.11103E+01 1 H 303 -0.98426E-01 0.17043E+01 0.62948E+01 0.78013E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.49621E+01 -0.42097E+01 -0.49577E+00 6 C 289 -0.32843E+00 0.29243E+01 0.59148E+01 0.58696E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.96986E+01 0.10008E+02 0.17984E+01 8 O 291 -0.61838E+00 0.63388E+00 0.56950E+01 0.71772E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.67423E+00 -0.58040E+01 0.31789E+01 7 N 27 -0.50911E+00 -0.27009E+00 0.61320E+01 0.32791E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.99068E+00 0.64822E+01 -0.53781E+01 1 H 30 -0.15483E+01 0.76543E+00 0.45543E+01 0.95059E+01 -0.51800E-01 0.19000E+01 0.72000E+00 0.51479E+01 -0.17198E+01 -0.23093E-01 6 CT 28 -0.14695E+01 0.17707E+01 0.41404E+01 0.92100E+01 0.92200E-01 0.12500E+01 0.85000E+00 0.11772E+01 -0.40687E+01 -0.11759E+01 1 H1 32 -0.11589E+01 -0.15633E+00 0.33946E+01 0.80661E+01 -0.11020E+00 0.19000E+01 0.72000E+00 -0.13639E+01 0.80266E+00 0.78657E+00 6 CT 33 -0.20126E+01 -0.21531E+00 0.27194E+01 0.58395E+01 0.45700E-01 0.12500E+01 0.85000E+00 0.65355E+00 0.50345E-01 0.14033E+01 1 HC 34 -0.11684E+01 -0.11788E+01 0.37722E+01 0.54781E+01 0.45700E-01 0.12500E+01 0.85000E+00 -0.55687E+00 0.97448E+00 -0.53214E+00 1 HC 34 0.11200E+00 0.10436E+00 0.26251E+01 0.72632E+01 0.35310E+00 0.19000E+01 0.72000E+00 0.82578E-01 -0.12601E+01 -0.12699E+01 6 CT 35 0.90655E+00 0.23347E+00 0.33601E+01 0.50831E+01 -0.36100E-01 0.12500E+01 0.85000E+00 0.16602E+01 0.20399E+00 0.91138E+00 1 HC 36 0.43167E+00 -0.11165E+01 0.17645E+01 0.44973E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.20912E+01 0.67445E+00 -0.49815E-01 6 CT 37 0.13451E+01 -0.96677E+00 0.11888E+01 0.36028E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.86961E+00 -0.13857E+01 0.88935E+00 1 HC 38 -0.37174E+00 -0.13339E+01 0.10606E+01 0.35463E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.21474E+01 -0.33361E+00 0.15893E+01 1 HC 38 0.57015E+00 -0.20066E+01 0.23785E+01 0.39041E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.26408E+00 0.80070E+00 -0.11644E+01 1 HC 38 -0.10835E+00 0.13650E+01 0.17741E+01 0.49982E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.27629E+01 0.51554E+01 -0.17287E+01 6 CT 39 0.78176E+00 0.16017E+01 0.11912E+01 0.36955E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.11177E+01 -0.86723E+00 0.12092E+01 1 HC 40 -0.32671E+00 0.22374E+01 0.23899E+01 0.48895E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.74821E+00 -0.27981E+01 -0.44223E+00 1 HC 40 -0.93118E+00 0.12354E+01 0.10710E+01 0.38929E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.21854E+01 -0.57817E+00 0.17946E+01 1 HC 40 -0.29784E+01 0.51429E+00 0.50048E+01 0.90374E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.14337E+01 -0.26258E+01 -0.19045E+01 6 C 29 -0.32084E+01 -0.45571E+00 0.57448E+01 0.63671E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.91670E+00 -0.10227E+01 0.53426E+01 8 O 31 -0.38684E+01 0.14244E+01 0.46447E+01 0.98428E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.38484E+01 0.38747E+01 -0.38940E+01 7 N 41 -0.35689E+01 0.22031E+01 0.40756E+01 0.62867E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.49814E-01 -0.64438E+01 0.33381E+01 1 H 44 -0.52785E+01 0.13637E+01 0.50451E+01 0.10995E+02 -0.59700E-01 0.19000E+01 0.72000E+00 0.35578E+01 0.15197E+01 0.65931E+00 6 CT 42 -0.54372E+01 0.47102E+00 0.56502E+01 0.95550E+01 0.86900E-01 0.12500E+01 0.85000E+00 0.35466E+00 0.17675E+01 -0.74914E+00 1 H1 46 -0.56684E+01 0.26248E+01 0.59344E+01 0.75954E+01 0.13030E+00 0.19000E+01 0.72000E+00 0.65142E+00 -0.34435E+01 0.32184E-01 6 CT 47 -0.56585E+01 0.34884E+01 0.52693E+01 0.53620E+01 0.18700E-01 0.12500E+01 0.85000E+00 -0.44968E+00 -0.22367E-01 -0.23208E+00 1 HC 48 -0.71294E+01 0.25041E+01 0.64655E+01 0.35901E+01 -0.32040E+00 0.19000E+01 0.72000E+00 -0.28833E+01 0.40519E+01 -0.28739E+00 6 CT 51 -0.74049E+01 0.33634E+01 0.70770E+01 0.22109E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.53926E+00 -0.17793E+01 -0.79381E+00 1 HC 52 -0.72566E+01 0.16169E+01 0.70859E+01 0.35736E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.12413E+01 0.18405E+00 -0.12063E+01 1 HC 52 -0.78518E+01 0.24349E+01 0.56521E+01 0.29539E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.20610E+01 -0.13804E+01 0.56742E+00 1 HC 52 -0.46581E+01 0.28650E+01 0.70649E+01 0.47622E+01 -0.43000E-01 0.19000E+01 0.72000E+00 -0.29961E+00 0.77843E+00 0.20240E+01 6 CT 49 -0.49760E+01 0.37277E+01 0.76503E+01 0.27935E+01 0.23600E-01 0.12500E+01 0.85000E+00 0.23445E+00 -0.51406E+00 -0.25533E+00 1 HC 50 -0.36842E+01 0.31029E+01 0.66373E+01 0.39402E+01 0.23600E-01 0.12500E+01 0.85000E+00 -0.21603E+00 -0.14302E+00 0.74308E+00 1 HC 50 -0.45253E+01 0.16411E+01 0.80061E+01 0.43969E+01 -0.66000E-01 0.19000E+01 0.72000E+00 -0.26097E+00 0.90279E+00 0.15007E+01 6 CT 53 -0.54933E+01 0.14066E+01 0.84493E+01 0.26654E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.33472E+00 -0.13060E+00 -0.55356E+00 1 HC 54 -0.41923E+01 0.77771E+00 0.74301E+01 0.71044E+01 0.18600E-01 0.12500E+01 0.85000E+00 -0.92787E+00 0.60178E+00 0.51841E+00 1 HC 54 -0.54764E+01 0.13775E+01 0.84689E+01 0.26269E+01 0.18600E-01 0.12500E+01 0.85000E+00 0.34192E+00 -0.14043E+00 -0.51914E+00 1 HC 54 -0.62084E+01 0.13443E+01 0.38448E+01 0.74361E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.19858E+01 -0.62971E+01 0.22830E+01 6 C 43 -0.61084E+01 0.21443E+01 0.29348E+01 0.46385E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.45634E+01 0.10147E+02 -0.37945E+01 8 O 45 -0.71684E+01 0.38425E+00 0.38848E+01 0.76236E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.32755E+01 0.21552E+01 0.14685E+01 7 N 107 -0.72584E+01 -0.18525E+00 0.47141E+01 0.54909E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.14420E+01 0.16130E+01 -0.41899E+01 1 H 110 -0.81785E+01 0.25488E+00 0.28245E+01 0.67277E+01 -0.24000E-02 0.19000E+01 0.72000E+00 0.24472E+01 0.10638E+01 0.27545E+00 6 CT 108 -0.83373E+01 0.12272E+01 0.23581E+01 0.51003E+01 0.97800E-01 0.12500E+01 0.85000E+00 -0.74315E+00 -0.32414E+01 0.58860E+00 1 H1 112 -0.78171E+01 -0.74589E+00 0.17545E+01 0.59968E+01 -0.34300E-01 0.19000E+01 0.72000E+00 0.84495E-01 0.10228E+01 0.76893E-02 6 CT 113 -0.76099E+01 -0.16989E+01 0.22413E+01 0.51185E+01 0.29500E-01 0.12500E+01 0.85000E+00 -0.60459E+00 0.17375E+00 -0.28925E+00 1 HC 114 -0.68725E+01 -0.43042E+00 0.13114E+01 0.48540E+01 0.29500E-01 0.12500E+01 0.85000E+00 -0.26350E+00 -0.25656E+00 -0.36073E+00 1 HC 114 -0.88584E+01 -0.93571E+00 0.67476E+00 0.66888E+01 0.11800E-01 0.18750E+01 0.72000E+00 0.13601E-01 0.57541E+00 0.14112E+01 6 CA 115 -0.89879E+01 0.50270E-02 -0.35525E+00 0.43818E+01 -0.12560E+00 0.18750E+01 0.72000E+00 -0.50909E+00 0.16550E+01 0.67042E+00 6 CA 116 -0.83351E+01 0.86547E+00 -0.36514E+00 0.30474E+01 0.13300E+00 0.12500E+01 0.85000E+00 0.24971E+00 -0.13699E+01 -0.86826E+00 1 HA 117 -0.99385E+01 -0.15539E+00 -0.13556E+01 0.33142E+01 -0.17040E+00 0.18750E+01 0.72000E+00 0.59733E-01 0.16985E+01 0.85874E+00 6 CA 118 -0.10028E+02 0.58041E+00 -0.21411E+01 0.21797E+01 0.14300E+00 0.12500E+01 0.85000E+00 0.32864E+00 -0.13335E+01 -0.62132E+00 1 HA 119 -0.10719E+02 -0.13358E+01 -0.13358E+01 0.31516E+01 -0.10720E+00 0.18750E+01 0.72000E+00 0.99115E-01 0.11044E+01 0.28722E+00 6 CA 120 -0.11452E+02 -0.14646E+01 -0.21184E+01 0.19277E+01 0.12970E+00 0.12500E+01 0.85000E+00 -0.83887E-01 -0.11946E+01 -0.47052E+00 1 HA 121 -0.10629E+02 -0.22667E+01 -0.30522E+00 0.33812E+01 -0.17040E+00 0.18750E+01 0.72000E+00 -0.63095E-01 0.14279E+01 0.13531E+01 6 CA 118 -0.11260E+02 -0.31434E+01 -0.28552E+00 0.20606E+01 0.14300E+00 0.12500E+01 0.85000E+00 -0.97342E-01 -0.18868E+01 -0.13446E+01 1 HA 119 -0.96684E+01 -0.20662E+01 0.69527E+00 0.44763E+01 -0.12560E+00 0.18750E+01 0.72000E+00 -0.41526E+00 0.10281E+01 0.14728E+01 6 CA 116 -0.95493E+01 -0.28000E+01 0.14787E+01 0.26572E+01 0.13300E+00 0.12500E+01 0.85000E+00 0.44771E+00 -0.53439E+00 -0.12521E+01 1 HA 117 -0.94784E+01 -0.17571E+00 0.35448E+01 0.69200E+01 0.59730E+00 0.18750E+01 0.72000E+00 -0.45176E+00 -0.47582E+01 -0.49021E+00 6 C 109 -0.94884E+01 -0.10757E+01 0.43948E+01 0.48696E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.15017E+01 -0.29539E+01 0.31432E+01 8 O 111 -0.10498E+02 0.57409E+00 0.32249E+01 0.51204E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.31191E+01 0.11600E+02 -0.26262E+01 7 N 7 -0.10348E+02 0.13471E+01 0.25925E+01 0.27002E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.15327E+01 -0.87823E+01 0.25489E+01 1 H 10 -0.11869E+02 0.33459E+00 0.37247E+01 0.36027E+01 0.33700E-01 0.19000E+01 0.72000E+00 0.20866E+01 0.18107E+01 -0.11544E+01 6 CT 8 -0.12496E+02 0.11907E+01 0.34758E+01 0.23779E+01 0.82300E-01 0.12500E+01 0.85000E+00 0.68753E+00 -0.14611E+01 -0.11263E+00 1 H1 12 -0.12448E+02 -0.82663E+00 0.29943E+01 0.27156E+01 -0.18250E+00 0.19000E+01 0.72000E+00 0.10122E+01 0.97797E+00 0.11683E+01 6 CT 13 -0.13460E+02 -0.10341E+01 0.33420E+01 0.20119E+01 0.60300E-01 0.12500E+01 0.85000E+00 0.37114E+00 0.66410E-01 0.29053E+00 1 HC 14 -0.11836E+02 -0.17144E+01 0.31527E+01 0.28657E+01 0.60300E-01 0.12500E+01 0.85000E+00 -0.94798E-01 0.11414E+00 0.25672E+00 1 HC 14 -0.12478E+02 -0.61768E+00 0.19249E+01 0.21741E+01 0.60300E-01 0.12500E+01 0.85000E+00 -0.40655E+00 -0.61387E+00 -0.12857E+00 1 HC 14 -0.11858E+02 0.13429E+00 0.52348E+01 0.39421E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.18673E+01 -0.25874E+01 0.18677E+01 6 C 9 -0.12448E+02 -0.81571E+00 0.57748E+01 0.25161E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.16400E+01 -0.20968E+01 -0.23720E+01 8 O 11 -0.11138E+02 0.10042E+01 0.58849E+01 0.38438E+01 -0.41570E+00 0.17063E+01 0.79000E+00 0.13818E+01 0.70231E+01 -0.52973E+00 7 N 1 -0.10677E+02 0.17059E+01 0.53235E+01 0.28730E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.28849E+01 -0.94605E+01 0.17910E+01 1 H 4 -0.10909E+02 0.10852E+01 0.73053E+01 0.27984E+01 -0.25200E-01 0.19000E+01 0.72000E+00 0.57000E+00 -0.41512E-01 -0.28051E+01 6 CT 2 -0.10364E+02 0.20044E+01 0.75224E+01 0.21686E+01 0.69800E-01 0.12500E+01 0.85000E+00 -0.68832E+00 -0.14326E+01 -0.37976E+00 1 H1 6 -0.11852E+02 0.12928E+01 0.78111E+01 0.20290E+01 0.69800E-01 0.12500E+01 0.85000E+00 0.20390E+00 -0.10762E+01 0.18968E+00 1 H1 6 -0.10228E+02 -0.75715E-01 0.79648E+01 0.32945E+01 0.59730E+00 0.18750E+01 0.72000E+00 -0.63284E+00 -0.55515E+01 0.21839E+01 6 C 3 -0.10318E+02 -0.22571E+00 0.92048E+01 0.20620E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.42173E+01 0.24340E+01 -0.82002E+01 8 O 5 -0.95084E+01 -0.87566E+00 0.72244E+01 0.58190E+01 -0.34790E+00 0.17063E+01 0.79000E+00 -0.15348E+01 0.27864E+01 0.23279E+01 7 N 271 -0.94686E+01 -0.70651E+00 0.62295E+01 0.61404E+01 0.27470E+00 0.11500E+01 0.85000E+00 -0.12399E+01 -0.19629E+01 0.34425E+01 1 H 274 -0.87586E+01 -0.20058E+01 0.77757E+01 0.48073E+01 -0.24000E+00 0.19000E+01 0.72000E+00 -0.39905E+01 0.17841E+01 0.37480E+00 6 CT 272 -0.89564E+01 -0.20948E+01 0.88439E+01 0.32745E+01 0.14260E+00 0.12500E+01 0.85000E+00 -0.50665E+00 0.27916E+00 -0.10424E+01 1 H1 276 -0.90676E+01 -0.32863E+01 0.70342E+01 0.43147E+01 -0.94000E-02 0.19000E+01 0.72000E+00 -0.71363E+00 -0.19269E+00 0.41636E+00 6 CT 277 -0.84252E+01 -0.40675E+01 0.74405E+01 0.30979E+01 0.36200E-01 0.12500E+01 0.85000E+00 0.18471E+00 0.63252E+00 -0.83672E-01 1 HC 278 -0.87617E+01 -0.31571E+01 0.59959E+01 0.44810E+01 0.36200E-01 0.12500E+01 0.85000E+00 -0.11165E+00 -0.75965E+00 0.10462E+01 1 HC 278 -0.10549E+02 -0.37254E+01 0.71050E+01 0.36020E+01 0.18700E-01 0.19000E+01 0.72000E+00 -0.14637E+01 -0.42945E+00 -0.12882E+01 6 CT 279 -0.11185E+02 -0.29203E+01 0.67369E+01 0.44536E+01 0.10300E-01 0.12500E+01 0.85000E+00 -0.19041E+01 -0.75137E+00 -0.10286E+01 1 HC 280 -0.10797E+02 -0.40344E+01 0.81203E+01 0.22600E+01 0.10300E-01 0.12500E+01 0.85000E+00 -0.16771E+00 -0.16367E+00 -0.34406E+00 1 HC 280 -0.10678E+02 -0.49258E+01 0.61745E+01 0.31988E+01 -0.47900E-01 0.19000E+01 0.72000E+00 -0.30475E+01 0.10956E+01 -0.10844E+01 6 CT 281 -0.11129E+02 -0.57572E+01 0.67158E+01 0.22156E+01 0.62100E-01 0.12500E+01 0.85000E+00 0.27703E+00 0.62075E+00 -0.54393E+00 1 HC 282 -0.96848E+01 -0.52437E+01 0.58568E+01 0.33638E+01 0.62100E-01 0.12500E+01 0.85000E+00 -0.27968E+00 0.73919E+00 0.29446E-01 1 HC 282 -0.11518E+02 -0.45855E+01 0.49541E+01 0.28994E+01 -0.14300E-01 0.19000E+01 0.72000E+00 -0.68844E+01 0.22420E+01 0.32005E+01 6 CT 283 -0.11678E+02 -0.54707E+01 0.43383E+01 0.20996E+01 0.11350E+00 0.12500E+01 0.85000E+00 0.37698E+00 0.76698E+00 0.88500E+00 1 HP 284 -0.11092E+02 -0.37429E+01 0.44094E+01 0.28279E+01 0.11350E+00 0.12500E+01 0.85000E+00 -0.10583E+01 -0.11422E+01 0.19613E+01 1 HP 284 -0.12870E+02 -0.41456E+01 0.54755E+01 0.22849E+01 -0.38540E+00 0.16250E+01 0.79000E+00 -0.68890E+01 -0.14511E+00 -0.53163E+00 7 N3 285 -0.13482E+02 -0.39121E+01 0.47059E+01 0.17421E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.73566E+01 -0.11209E+01 0.36163E+01 1 H 286 -0.12780E+02 -0.33347E+01 0.60708E+01 0.24807E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.82745E+01 -0.46474E+01 -0.34566E+01 1 H 286 -0.13295E+02 -0.48918E+01 0.60077E+01 0.17745E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.79579E+01 0.39473E+01 -0.35274E+01 1 H 286 -0.72584E+01 -0.17157E+01 0.75548E+01 0.54281E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.39829E+01 -0.73464E+01 -0.14940E+01 6 C 273 -0.69284E+01 -0.11757E+01 0.65148E+01 0.51200E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.12132E+01 0.68636E+01 -0.39993E+01 8 O 275 -0.64284E+01 -0.20757E+01 0.84947E+01 0.47494E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.13253E+01 0.23004E+01 0.53499E+01 7 N 244 -0.67585E+01 -0.26659E+01 0.92450E+01 0.24700E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.35941E+01 -0.11367E+01 -0.45761E+01 1 H 247 -0.49584E+01 -0.19354E+01 0.82845E+01 0.64639E+01 -0.31000E-02 0.19000E+01 0.72000E+00 -0.53588E+00 -0.95112E+00 0.21349E+01 6 CT 245 -0.47692E+01 -0.10791E+01 0.76373E+01 0.88836E+01 0.85000E-01 0.12500E+01 0.85000E+00 0.49170E+00 -0.18545E+01 0.15419E+01 1 H1 249 -0.42388E+01 -0.17762E+01 0.96056E+01 0.40626E+01 -0.36000E-02 0.19000E+01 0.72000E+00 -0.13557E+00 0.66548E+00 -0.45070E+00 6 CT 250 -0.43175E+01 -0.27240E+01 0.10138E+02 0.26906E+01 0.17100E-01 0.12500E+01 0.85000E+00 0.38456E+00 -0.23095E+00 -0.50330E+00 1 HC 251 -0.47151E+01 -0.96139E+00 0.10151E+02 0.32332E+01 0.17100E-01 0.12500E+01 0.85000E+00 0.20347E+01 0.12689E+01 0.56432E+00 1 HC 251 -0.27577E+01 -0.14459E+01 0.93435E+01 0.40935E+01 -0.64500E-01 0.19000E+01 0.72000E+00 -0.81579E+00 0.26069E+01 0.18156E+01 6 CT 252 -0.26892E+01 -0.54622E+00 0.87319E+01 0.47308E+01 0.35200E-01 0.12500E+01 0.85000E+00 -0.36098E+00 -0.54283E+00 0.77135E+00 1 HC 253 -0.22857E+01 -0.22729E+01 0.88130E+01 0.31941E+01 0.35200E-01 0.12500E+01 0.85000E+00 -0.13932E+00 -0.37684E+00 0.50329E+00 1 HC 253 -0.20484E+01 -0.12257E+01 0.10665E+02 0.30564E+01 0.69510E+00 0.18750E+01 0.72000E+00 -0.16988E+00 -0.77289E+01 0.14965E+01 6 C 254 -0.11184E+01 -0.19657E+01 0.10985E+02 0.19703E+01 -0.60860E+00 0.14800E+01 0.85000E+00 -0.32477E+01 0.15201E+02 -0.17275E+01 8 O 255 -0.25286E+01 -0.21561E+00 0.11385E+02 0.27779E+01 -0.94070E+00 0.17063E+01 0.79000E+00 -0.67294E+01 0.22564E+02 0.93573E+01 7 N 256 -0.33062E+01 0.33269E+00 0.11046E+02 0.32920E+01 0.42510E+00 0.11500E+01 0.85000E+00 0.12066E+02 -0.10883E+02 -0.43621E+01 1 H 257 -0.21282E+01 0.44370E-02 0.12285E+02 0.18285E+01 0.42510E+00 0.11500E+01 0.85000E+00 -0.22391E+01 -0.71159E+01 -0.11352E+02 1 H 257 -0.45684E+01 -0.32157E+01 0.75648E+01 0.60011E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.46703E+01 -0.45889E+01 -0.18307E+01 6 C 246 -0.49784E+01 -0.43157E+01 0.80248E+01 0.27489E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.56299E+01 0.87158E+01 -0.18664E+01 8 O 248 -0.38385E+01 -0.31161E+01 0.64749E+01 0.84559E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.20373E+01 0.22226E+01 0.20353E+01 7 N 27 -0.35168E+01 -0.22010E+01 0.61933E+01 0.63771E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.10988E+01 -0.62934E+01 -0.59759E-01 1 H 30 -0.34791E+01 -0.42862E+01 0.56547E+01 0.80695E+01 -0.51800E-01 0.19000E+01 0.72000E+00 -0.42921E+00 0.22046E+01 0.10903E+01 6 CT 28 -0.43404E+01 -0.49496E+01 0.55755E+01 0.73794E+01 0.92200E-01 0.12500E+01 0.85000E+00 0.10547E+01 0.26873E+00 -0.11735E-01 1 H1 32 -0.32671E+01 -0.38157E+01 0.42143E+01 0.79706E+01 -0.11020E+00 0.19000E+01 0.72000E+00 0.38018E+00 0.46213E+00 0.81193E+00 6 CT 33 -0.30899E+01 -0.46984E+01 0.35999E+01 0.57992E+01 0.45700E-01 0.12500E+01 0.85000E+00 0.34551E+00 -0.15473E+00 0.52778E+00 1 HC 34 -0.23223E+01 -0.32736E+01 0.41753E+01 0.51074E+01 0.45700E-01 0.12500E+01 0.85000E+00 -0.68768E-01 -0.87275E+00 0.16303E+00 1 HC 34 -0.43784E+01 -0.29647E+01 0.36053E+01 0.80201E+01 0.35310E+00 0.19000E+01 0.72000E+00 0.24152E+01 -0.39304E+01 -0.84922E-01 6 CT 35 -0.43587E+01 -0.19979E+01 0.41084E+01 0.66582E+01 -0.36100E-01 0.12500E+01 0.85000E+00 -0.46901E+00 0.13290E+01 -0.48126E+00 1 HC 36 -0.41076E+01 -0.27251E+01 0.21141E+01 0.45456E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.16951E+01 0.46950E+01 -0.17071E+01 6 CT 37 -0.48832E+01 -0.21099E+01 0.16578E+01 0.36579E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.13756E+01 -0.17041E+01 0.59276E+00 1 HC 38 -0.40587E+01 -0.36610E+01 0.15575E+01 0.36448E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.52914E+00 0.26105E+00 0.94670E+00 1 HC 38 -0.31632E+01 -0.22039E+01 0.19572E+01 0.37749E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.85514E+00 -0.15270E+01 0.50199E+00 1 HC 38 -0.57293E+01 -0.36159E+01 0.37250E+01 0.49675E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.51753E+01 0.32613E+01 0.12784E+00 6 CT 39 -0.65112E+01 -0.30014E+01 0.32789E+01 0.39712E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.14637E+01 -0.13265E+01 -0.22298E-02 1 HC 40 -0.60056E+01 -0.37939E+01 0.47643E+01 0.42374E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.14029E+01 -0.10095E+01 -0.96780E+00 1 HC 40 -0.57583E+01 -0.45802E+01 0.32177E+01 0.44741E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.80820E+00 -0.64253E-02 0.47536E+00 1 HC 40 -0.23184E+01 -0.50257E+01 0.62848E+01 0.54092E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.21601E+01 -0.61761E+01 0.60178E+00 6 C 29 -0.14084E+01 -0.43657E+01 0.67448E+01 0.29144E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.38929E+00 0.72034E+01 -0.11402E+01 8 O 31 -0.23683E+01 -0.63556E+01 0.62949E+01 0.61195E+01 -0.51630E+00 0.17063E+01 0.79000E+00 -0.32569E+01 0.41734E+01 -0.11074E+00 7 N 232 -0.30198E+01 -0.68267E+01 0.56835E+01 0.46481E+01 0.29360E+00 0.11500E+01 0.85000E+00 0.22866E+01 -0.13222E+01 0.10844E+01 1 H 235 -0.12980E+01 -0.71453E+01 0.69353E+01 0.51719E+01 0.39700E-01 0.19000E+01 0.72000E+00 -0.28764E+00 0.55254E+00 0.12053E+01 6 CT 233 -0.73331E+00 -0.65112E+01 0.76188E+01 0.36914E+01 0.11050E+00 0.12500E+01 0.85000E+00 -0.66917E-01 -0.82676E+00 0.80245E-01 1 H1 237 -0.19594E+01 -0.82660E+01 0.77144E+01 0.38356E+01 0.56000E-01 0.19000E+01 0.72000E+00 -0.75964E+00 -0.92724E+00 0.35782E+01 6 CT 238 -0.26996E+01 -0.87302E+01 0.70626E+01 0.35568E+01 -0.17300E-01 0.12500E+01 0.85000E+00 -0.61727E-01 0.13476E+00 0.33185E+00 1 HC 239 -0.25957E+01 -0.78077E+01 0.84715E+01 0.32026E+01 -0.17300E-01 0.12500E+01 0.85000E+00 0.57096E-01 -0.52214E+00 0.65806E+00 1 HC 239 -0.10582E+01 -0.93463E+01 0.83543E+01 0.29677E+01 0.13600E-01 0.19000E+01 0.72000E+00 -0.21681E+01 -0.94097E+00 0.47511E+01 6 CT 240 -0.41282E-01 -0.89668E+01 0.84545E+01 0.25353E+01 -0.42500E-01 0.12500E+01 0.85000E+00 -0.51069E+00 -0.57215E-01 0.31526E+00 1 HC 241 -0.10287E+01 -0.10218E+02 0.77005E+01 0.24883E+01 -0.42500E-01 0.12500E+01 0.85000E+00 -0.23964E+00 -0.22488E+00 0.53023E+00 1 HC 241 -0.15884E+01 -0.97557E+01 0.97148E+01 0.23374E+01 0.80540E+00 0.18750E+01 0.72000E+00 -0.21504E+01 -0.47485E+01 0.16638E+02 6 C 242 -0.11684E+01 -0.10676E+02 0.10395E+02 0.17311E+01 -0.81880E+00 0.14800E+01 0.85000E+00 0.55401E+00 0.40445E+01 -0.14697E+02 8 O2 243 -0.25284E+01 -0.89657E+01 0.10015E+02 0.20058E+01 -0.81880E+00 0.14800E+01 0.85000E+00 0.37044E+01 0.46389E+01 -0.16972E+02 8 O2 243 -0.36843E+00 -0.76957E+01 0.58848E+01 0.63170E+01 0.53660E+00 0.18750E+01 0.72000E+00 0.36795E+01 -0.27288E+01 0.17343E+00 6 C 234 -0.83842E+00 -0.81257E+01 0.48348E+01 0.51853E+01 -0.58190E+00 0.14800E+01 0.85000E+00 -0.42965E+01 0.65621E+00 0.72271E-01 8 O 236 0.92164E+00 -0.77156E+01 0.61050E+01 0.57607E+01 -0.51630E+00 0.17063E+01 0.79000E+00 -0.22853E+01 0.32093E+01 0.30250E+01 7 N 210 0.12406E+01 -0.74066E+01 0.70121E+01 0.31080E+01 0.29360E+00 0.11500E+01 0.85000E+00 0.66293E+00 -0.30016E+01 -0.43635E+01 1 H 213 0.19517E+01 -0.81352E+01 0.51543E+01 0.63814E+01 0.38100E-01 0.19000E+01 0.72000E+00 0.26844E+00 0.48702E+00 0.15833E+01 6 CT 211 0.21601E+01 -0.73215E+01 0.44597E+01 0.77572E+01 0.88000E-01 0.12500E+01 0.85000E+00 0.87457E+00 -0.22299E+00 0.50546E-01 1 H1 215 0.33320E+01 -0.80865E+01 0.58850E+01 0.33677E+01 -0.30300E-01 0.19000E+01 0.72000E+00 0.91018E+00 0.29993E+01 0.11624E+01 6 CT 216 0.40251E+01 -0.87099E+01 0.53200E+01 0.27631E+01 -0.12200E-01 0.12500E+01 0.85000E+00 0.17364E+00 0.76509E+00 0.37610E+00 1 HC 217 0.32027E+01 -0.85219E+01 0.68760E+01 0.24323E+01 -0.12200E-01 0.12500E+01 0.85000E+00 0.25598E+00 0.84849E+00 0.64790E-01 1 HC 217 0.38616E+01 -0.66757E+01 0.59948E+01 0.29425E+01 0.79940E+00 0.18750E+01 0.72000E+00 0.14822E+02 -0.58721E+01 -0.13764E+00 6 C 218 0.49416E+01 -0.64857E+01 0.66048E+01 0.19251E+01 -0.80140E+00 0.14800E+01 0.85000E+00 -0.15680E+02 0.76396E+01 -0.13123E+00 8 O2 219 0.32316E+01 -0.57157E+01 0.55248E+01 0.30718E+01 -0.80140E+00 0.14800E+01 0.85000E+00 -0.91965E+01 0.12895E+02 0.34995E+01 8 O2 219 0.18216E+01 -0.94457E+01 0.43948E+01 0.55967E+01 0.53660E+00 0.18750E+01 0.72000E+00 0.35859E+01 -0.92427E+00 -0.74200E+00 6 C 212 0.22416E+01 -0.94857E+01 0.32048E+01 0.39849E+01 -0.58190E+00 0.14800E+01 0.85000E+00 -0.51546E+01 0.58322E+00 0.70665E+00 8 O 214 0.13917E+01 -0.10496E+02 0.50542E+01 0.42119E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.30385E+01 -0.31256E+01 0.33798E+01 7 N 1 0.11296E+01 -0.10375E+02 0.60221E+01 0.26969E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.24097E+01 0.20247E+01 -0.50336E+01 1 H 4 0.12619E+01 -0.11846E+02 0.44652E+01 0.29607E+01 -0.25200E-01 0.19000E+01 0.72000E+00 -0.80732E+00 0.81726E+00 0.87817E+00 6 CT 2 0.21281E+01 -0.12055E+02 0.38372E+01 0.23192E+01 0.69800E-01 0.12500E+01 0.85000E+00 0.26773E-01 0.36622E+00 -0.49065E+00 1 H1 6 0.13606E+01 -0.12589E+02 0.52573E+01 0.20769E+01 0.69800E-01 0.12500E+01 0.85000E+00 0.25968E+00 0.91342E+00 -0.98713E+00 1 H1 6 0.11575E-01 -0.12106E+02 0.36948E+01 0.37364E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.27053E+01 0.24817E+01 -0.47161E+01 6 C 3 -0.10843E+00 -0.13146E+02 0.30148E+01 0.23333E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.39580E+01 0.63753E+00 0.72305E+01 8 O 5 -0.96843E+00 -0.11216E+02 0.37247E+01 0.64916E+01 -0.34790E+00 0.17063E+01 0.79000E+00 -0.11831E+01 -0.13455E+01 0.17465E+01 7 N 287 -0.86837E+00 -0.10395E+02 0.43051E+01 0.48298E+01 0.27470E+00 0.11500E+01 0.85000E+00 0.15498E+01 -0.13937E+01 -0.22921E+01 1 H 290 -0.21987E+01 -0.11367E+02 0.29247E+01 0.72419E+01 -0.26370E+00 0.19000E+01 0.72000E+00 0.46320E+00 -0.37833E+00 0.18979E+01 6 CT 288 -0.24554E+01 -0.12423E+02 0.28457E+01 0.56065E+01 0.15600E+00 0.12500E+01 0.85000E+00 0.18706E+00 -0.13776E+00 -0.14519E+01 1 H1 292 -0.33792E+01 -0.10615E+02 0.35340E+01 0.60413E+01 -0.70000E-03 0.19000E+01 0.72000E+00 -0.78683E-01 -0.34258E+00 -0.23687E+00 6 CT 293 -0.42570E+01 -0.10793E+02 0.29129E+01 0.55902E+01 0.32700E-01 0.12500E+01 0.85000E+00 -0.52193E+00 -0.11441E+01 -0.59419E+00 1 HC 294 -0.31706E+01 -0.95467E+01 0.34754E+01 0.50718E+01 0.32700E-01 0.12500E+01 0.85000E+00 -0.76853E-02 -0.18702E+00 -0.64744E-01 1 HC 294 -0.36877E+01 -0.11005E+02 0.49956E+01 0.40912E+01 0.39000E-01 0.19000E+01 0.72000E+00 0.40299E+00 -0.10015E+01 0.57201E+00 6 CT 295 -0.44247E+01 -0.10319E+02 0.54127E+01 0.27534E+01 0.28500E-01 0.12500E+01 0.85000E+00 0.17177E+00 -0.87135E-01 -0.11988E+00 1 HC 296 -0.27603E+01 -0.11035E+02 0.55674E+01 0.41729E+01 0.28500E-01 0.12500E+01 0.85000E+00 -0.47691E-01 -0.93015E+00 0.24553E+00 1 HC 296 -0.42990E+01 -0.12436E+02 0.49246E+01 0.33364E+01 0.48600E-01 0.19000E+01 0.72000E+00 0.16146E+01 -0.95561E+00 0.60108E+00 6 CT 297 -0.43979E+01 -0.12734E+02 0.38808E+01 0.47188E+01 0.68700E-01 0.12500E+01 0.85000E+00 -0.21654E+00 -0.47369E+00 -0.20266E+01 1 H1 298 -0.52420E+01 -0.12456E+02 0.54710E+01 0.21170E+01 0.68700E-01 0.12500E+01 0.85000E+00 0.63402E+00 0.34596E-01 -0.59068E+00 1 H1 298 -0.33383E+01 -0.13285E+02 0.55853E+01 0.33261E+01 -0.52950E+00 0.17063E+01 0.79000E+00 0.67882E+00 -0.40678E+01 0.76084E+01 7 N2 299 -0.30905E+01 -0.12929E+02 0.64972E+01 0.25844E+01 0.34560E+00 0.11500E+01 0.85000E+00 -0.17293E+00 0.13891E+01 -0.79696E+01 1 H 300 -0.27084E+01 -0.14386E+02 0.53048E+01 0.27167E+01 0.80760E+00 0.18750E+01 0.72000E+00 -0.66804E+00 0.71086E+01 -0.60520E+01 6 CA 301 -0.28288E+01 -0.15075E+02 0.41845E+01 0.22147E+01 -0.86270E+00 0.17063E+01 0.79000E+00 0.43011E+01 -0.11501E+02 0.70379E+01 7 N2 302 -0.34454E+01 -0.14787E+02 0.34384E+01 0.18232E+01 0.44780E+00 0.11500E+01 0.85000E+00 -0.12470E+01 0.51973E+01 -0.38279E+01 1 H 303 -0.22864E+01 -0.15919E+02 0.40643E+01 0.16261E+01 0.44780E+00 0.11500E+01 0.85000E+00 -0.28090E+01 0.83999E+01 -0.22999E+01 1 H 303 -0.17883E+01 -0.14836E+02 0.61944E+01 0.21095E+01 -0.86270E+00 0.17063E+01 0.79000E+00 0.23218E+01 -0.59587E+01 0.63876E+01 7 N2 302 -0.15875E+01 -0.14354E+02 0.70586E+01 0.16069E+01 0.44780E+00 0.11500E+01 0.85000E+00 -0.22779E+01 0.13347E+01 -0.58210E+01 1 H 303 -0.12914E+01 -0.15691E+02 0.59860E+01 0.15861E+01 0.44780E+00 0.11500E+01 0.85000E+00 -0.31532E+01 0.71258E+01 -0.20416E+01 1 H 303 -0.19284E+01 -0.10806E+02 0.15348E+01 0.67671E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.34765E+01 -0.12291E+01 -0.18523E+01 6 C 289 -0.97842E+00 -0.10016E+02 0.13348E+01 0.57163E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.26090E+01 0.13660E+01 0.17597E+01 8 O 291 -0.27985E+01 -0.11116E+02 0.59479E+00 0.77699E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.20788E+01 0.72010E+00 0.75526E+00 7 N 65 -0.35569E+01 -0.11734E+02 0.84426E+00 0.52595E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.23114E+01 -0.35412E+01 -0.10126E+00 1 H 68 -0.27376E+01 -0.10615E+02 -0.79540E+00 0.87672E+01 -0.38900E-01 0.19000E+01 0.72000E+00 -0.69441E+00 0.43469E+00 -0.12874E+01 6 CT 66 -0.17585E+01 -0.10170E+02 -0.97340E+00 0.83912E+01 0.10070E+00 0.12500E+01 0.85000E+00 0.48824E+00 -0.16254E+00 -0.23930E+00 1 H1 70 -0.30084E+01 -0.11745E+02 -0.18257E+01 0.54164E+01 0.36540E+00 0.19000E+01 0.72000E+00 0.96848E+00 -0.11391E+01 0.76351E-01 6 CT 71 -0.30581E+01 -0.11278E+02 -0.28094E+01 0.51397E+01 0.43000E-02 0.12500E+01 0.85000E+00 -0.21792E+00 -0.52101E+00 0.53957E+00 1 H1 72 -0.20678E+01 -0.12946E+02 -0.17957E+01 0.28818E+01 -0.24380E+00 0.19000E+01 0.72000E+00 -0.20698E+01 -0.23311E+00 -0.91258E-01 6 CT 75 -0.23467E+01 -0.13681E+02 -0.25505E+01 0.20729E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.15311E+00 0.46969E+00 0.17841E+00 1 HC 76 -0.20884E+01 -0.13445E+02 -0.82680E+00 0.22719E+01 0.64200E-01 0.12500E+01 0.85000E+00 -0.32644E+00 0.31107E+00 0.17770E+00 1 HC 76 -0.10379E+01 -0.12648E+02 -0.19934E+01 0.25924E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.30572E+00 0.15298E+00 -0.36958E+00 1 HC 76 -0.43881E+01 -0.12195E+02 -0.14444E+01 0.38728E+01 -0.67610E+00 0.15350E+01 0.85000E+00 0.13270E+01 0.23134E+01 -0.34935E+01 8 OH 73 -0.46238E+01 -0.12902E+02 -0.20491E+01 0.19083E+01 0.41020E+00 0.10500E+01 0.85000E+00 -0.62655E-02 0.18685E+01 0.54562E+01 1 HO 74 -0.38284E+01 -0.95257E+01 -0.92524E+00 0.93473E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.22726E+01 -0.22281E+01 -0.54746E+00 6 C 67 -0.46984E+01 -0.94157E+01 -0.65241E-01 0.54853E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.75450E+00 0.35637E+01 -0.20109E+00 8 O 69 -0.37284E+01 -0.87457E+01 -0.19753E+01 0.10900E+02 -0.41570E+00 0.17063E+01 0.79000E+00 -0.18495E+01 0.19538E+01 0.92320E+00 7 N 27 -0.29394E+01 -0.88656E+01 -0.25944E+01 0.66313E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.12135E+01 -0.11048E+01 -0.10567E+00 1 H 30 -0.47185E+01 -0.76951E+01 -0.22845E+01 0.98338E+01 -0.51800E-01 0.19000E+01 0.72000E+00 0.25039E+00 0.27607E+00 0.62726E-01 6 CT 28 -0.47778E+01 -0.70031E+01 -0.14443E+01 0.65075E+01 0.92200E-01 0.12500E+01 0.85000E+00 0.66115E+00 -0.87294E+00 -0.75639E+00 1 H1 32 -0.42287E+01 -0.69161E+01 -0.35261E+01 0.85951E+01 -0.11020E+00 0.19000E+01 0.72000E+00 -0.12465E+01 0.68411E+00 -0.66338E-01 6 CT 33 -0.50152E+01 -0.62185E+01 -0.38141E+01 0.53993E+01 0.45700E-01 0.12500E+01 0.85000E+00 0.15141E+00 -0.80886E+00 0.30730E+00 1 HC 34 -0.42383E+01 -0.75984E+01 -0.43762E+01 0.67559E+01 0.45700E-01 0.12500E+01 0.85000E+00 -0.10885E-01 -0.35076E+00 0.14108E+00 1 HC 34 -0.28779E+01 -0.61862E+01 -0.34551E+01 0.78819E+01 0.35310E+00 0.19000E+01 0.72000E+00 0.96915E+00 -0.18709E+01 -0.35872E-01 6 CT 35 -0.21144E+01 -0.69498E+01 -0.33064E+01 0.55912E+01 -0.36100E-01 0.12500E+01 0.85000E+00 0.36226E+00 0.87838E-01 -0.79928E-02 1 HC 36 -0.25888E+01 -0.54652E+01 -0.47762E+01 0.49744E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.18942E+01 0.46920E+01 -0.22461E+00 6 CT 37 -0.16346E+01 -0.49391E+01 -0.47454E+01 0.41064E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.96796E+00 -0.17430E+01 -0.20703E+00 1 HC 38 -0.33576E+01 -0.47262E+01 -0.50020E+01 0.39570E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.17561E+01 -0.22703E+01 0.55128E+00 1 HC 38 -0.25488E+01 -0.61585E+01 -0.56165E+01 0.42514E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.55946E+00 -0.16160E+00 0.10125E+01 1 HC 38 -0.29284E+01 -0.50844E+01 -0.23954E+01 0.53044E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.87324E+00 0.62937E+01 0.14728E+01 6 CT 39 -0.19792E+01 -0.45518E+01 -0.23359E+01 0.42551E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.76312E+00 -0.22031E+01 -0.63002E+00 1 HC 40 -0.31483E+01 -0.54854E+01 -0.14060E+01 0.48478E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.55683E+00 -0.84702E+00 -0.17431E+01 1 HC 40 -0.36976E+01 -0.43461E+01 -0.26221E+01 0.45422E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.10215E+01 -0.27806E+01 0.23383E-01 1 HC 40 -0.60684E+01 -0.83657E+01 -0.24952E+01 0.88502E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.22716E+01 -0.30829E+01 0.56406E+00 6 C 29 -0.70484E+01 -0.78557E+01 -0.20252E+01 0.50871E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.17567E+01 0.55898E+01 -0.60704E+00 8 O 31 -0.60685E+01 -0.95756E+01 -0.31052E+01 0.93860E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.19710E+01 0.77784E+00 -0.15282E+01 7 N 55 -0.52370E+01 -0.10147E+02 -0.30552E+01 0.66279E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.92149E+00 -0.60162E+00 0.73682E+00 1 H 58 -0.73888E+01 -0.10225E+02 -0.33356E+01 0.50675E+01 -0.24900E-01 0.19000E+01 0.72000E+00 -0.11161E+01 -0.45431E+00 0.41868E+00 6 CT 56 -0.80239E+01 -0.95605E+01 -0.39211E+01 0.34067E+01 0.84300E-01 0.12500E+01 0.85000E+00 0.53054E+00 -0.82305E+00 0.14169E+01 1 H1 60 -0.72487E+01 -0.11476E+02 -0.42057E+01 0.29340E+01 0.21170E+00 0.19000E+01 0.72000E+00 0.13031E+01 -0.70699E+00 0.28697E+01 6 CT 61 -0.68501E+01 -0.11197E+02 -0.51811E+01 0.26794E+01 0.35200E-01 0.12500E+01 0.85000E+00 0.29388E+00 -0.20257E+00 0.48173E+00 1 H1 62 -0.82330E+01 -0.11923E+02 -0.43445E+01 0.21369E+01 0.35200E-01 0.12500E+01 0.85000E+00 0.41460E+00 -0.19289E+00 0.41777E+00 1 H1 62 -0.63985E+01 -0.12405E+02 -0.35949E+01 0.25224E+01 -0.65460E+00 0.15350E+01 0.85000E+00 -0.29549E+00 -0.59572E+01 -0.10118E+02 8 OH 63 -0.63479E+01 -0.13164E+02 -0.41814E+01 0.15177E+01 0.42750E+00 0.10500E+01 0.85000E+00 -0.41229E+00 0.68141E+01 0.74642E+01 1 HO 64 -0.80784E+01 -0.10566E+02 -0.20352E+01 0.56717E+01 0.59730E+00 0.18750E+01 0.72000E+00 -0.15847E+01 -0.40136E+01 0.21966E+00 6 C 57 -0.93484E+01 -0.10556E+02 -0.19652E+01 0.28474E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.12694E+01 0.49788E+01 -0.41101E+01 8 O 59 -0.73089E+01 -0.10826E+02 -0.98520E+00 0.75928E+01 -0.51630E+00 0.17063E+01 0.79000E+00 -0.46807E+00 0.52280E+01 -0.18522E+01 7 N 210 -0.63120E+01 -0.10685E+02 -0.10658E+01 0.65657E+01 0.29360E+00 0.11500E+01 0.85000E+00 0.27970E+01 -0.25153E+01 0.11878E+01 1 H 213 -0.78889E+01 -0.11167E+02 0.33469E+00 0.47947E+01 0.38100E-01 0.19000E+01 0.72000E+00 -0.18053E+01 -0.20839E+01 0.20146E+01 6 CT 211 -0.84223E+01 -0.12115E+02 0.26555E+00 0.30912E+01 0.88000E-01 0.12500E+01 0.85000E+00 0.10566E+00 -0.27533E+01 0.33224E+00 1 H1 215 -0.68484E+01 -0.11475E+02 0.13857E+01 0.37943E+01 -0.30300E-01 0.19000E+01 0.72000E+00 0.29593E+01 -0.52470E+01 -0.59295E+00 6 CT 216 -0.73231E+01 -0.11397E+02 0.23638E+01 0.26557E+01 -0.12200E-01 0.12500E+01 0.85000E+00 0.81052E+00 -0.87390E+00 -0.42955E+00 1 HC 217 -0.61339E+01 -0.10652E+02 0.13947E+01 0.46145E+01 -0.12200E-01 0.12500E+01 0.85000E+00 0.86321E+00 -0.16089E+01 -0.34092E+00 1 HC 217 -0.61284E+01 -0.12786E+02 0.12648E+01 0.29744E+01 0.79940E+00 0.18750E+01 0.72000E+00 -0.35789E+01 -0.12062E+02 -0.33809E+01 6 C 218 -0.50084E+01 -0.12916E+02 0.17948E+01 0.27755E+01 -0.80140E+00 0.14800E+01 0.85000E+00 0.27310E+01 0.10601E+02 0.79047E+01 8 O2 219 -0.67384E+01 -0.13696E+02 0.61476E+00 0.20235E+01 -0.80140E+00 0.14800E+01 0.85000E+00 0.20270E+01 0.16542E+02 0.37027E+01 8 O2 219 -0.88484E+01 -0.10066E+02 0.80476E+00 0.45972E+01 0.53660E+00 0.18750E+01 0.72000E+00 -0.14596E+01 -0.73903E+01 0.13188E+01 6 C 212 -0.98084E+01 -0.10296E+02 0.15448E+01 0.22185E+01 -0.58190E+00 0.14800E+01 0.85000E+00 0.29636E+01 0.92036E+01 -0.87315E+00 8 O 214 -0.84589E+01 -0.88558E+01 0.54502E+00 0.79595E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.14479E+01 0.18503E+01 0.83927E+00 7 N 122 -0.75714E+01 -0.87247E+01 0.81079E-01 0.64179E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.14302E+01 -0.25526E+01 -0.58056E+00 1 H 125 -0.92290E+01 -0.76559E+01 0.89566E+00 0.54730E+01 -0.14000E-02 0.19000E+01 0.72000E+00 -0.13040E+01 0.81337E-01 0.18904E+00 6 CT 123 -0.98017E+01 -0.78435E+01 0.18040E+01 0.34828E+01 0.87600E-01 0.12500E+01 0.85000E+00 -0.60376E-01 -0.16385E+01 -0.85374E+00 1 H1 127 -0.82286E+01 -0.65545E+01 0.12243E+01 0.54149E+01 -0.15200E-01 0.19000E+01 0.72000E+00 -0.59694E+00 0.47876E+00 0.96166E-01 6 CT 128 -0.87809E+01 -0.56283E+01 0.13826E+01 0.37115E+01 0.29500E-01 0.12500E+01 0.85000E+00 -0.19799E+00 -0.55890E+00 -0.42589E+00 1 HC 129 -0.75939E+01 -0.63971E+01 0.35223E+00 0.53107E+01 0.29500E-01 0.12500E+01 0.85000E+00 -0.14595E+00 -0.44839E+00 -0.17177E-01 1 HC 129 -0.73584E+01 -0.68557E+01 0.24248E+01 0.64670E+01 -0.11000E-02 0.18750E+01 0.72000E+00 -0.20533E+00 -0.17031E-01 0.20158E+00 6 CA 130 -0.60382E+01 -0.72658E+01 0.22842E+01 0.51948E+01 -0.19060E+00 0.18750E+01 0.72000E+00 -0.25533E+00 0.17083E+01 0.87798E+00 6 CA 131 -0.56014E+01 -0.73650E+01 0.13014E+01 0.32563E+01 0.16990E+00 0.12500E+01 0.85000E+00 0.30125E+00 -0.20894E+01 -0.34748E+00 1 HA 132 -0.52576E+01 -0.75260E+01 0.34247E+01 0.46703E+01 -0.23410E+00 0.18750E+01 0.72000E+00 -0.10716E+01 0.18515E+01 0.32097E+00 6 CA 133 -0.42288E+01 -0.78326E+01 0.33060E+01 0.34076E+01 0.16560E+00 0.12500E+01 0.85000E+00 0.51725E+00 -0.13163E+01 -0.53425E+00 1 HA 134 -0.57884E+01 -0.73357E+01 0.46748E+01 0.42116E+01 0.32260E+00 0.18750E+01 0.72000E+00 0.25635E+01 -0.20293E+01 -0.30778E+00 6 CA 135 -0.50588E+01 -0.75056E+01 0.58352E+01 0.28282E+01 -0.55790E+00 0.15350E+01 0.85000E+00 -0.69271E+01 0.40041E+01 0.25835E+01 8 OH 136 -0.56231E+01 -0.72779E+01 0.65777E+01 0.18221E+01 0.39920E+00 0.10500E+01 0.85000E+00 0.57632E+01 -0.23597E+01 -0.35907E+01 1 HO 137 -0.71085E+01 -0.68957E+01 0.48350E+01 0.35542E+01 -0.23410E+00 0.18750E+01 0.72000E+00 -0.24578E+01 0.21819E+01 0.25086E+01 6 CA 133 -0.75172E+01 -0.67362E+01 0.58219E+01 0.21682E+01 0.16560E+00 0.12500E+01 0.85000E+00 0.23656E+01 -0.15354E+01 -0.15001E+01 1 HA 134 -0.78693E+01 -0.66454E+01 0.37049E+01 0.40675E+01 -0.19060E+00 0.18750E+01 0.72000E+00 -0.16886E+01 0.20663E+01 0.24588E+01 6 CA 131 -0.88775E+01 -0.62797E+01 0.38334E+01 0.25238E+01 0.16990E+00 0.12500E+01 0.85000E+00 0.23768E+01 -0.23108E+01 -0.16232E+01 1 HA 132 -0.10168E+02 -0.72157E+01 -0.20524E+00 0.52389E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.68890E+00 -0.53441E+01 -0.18204E+01 6 C 124 -0.10808E+02 -0.61657E+01 -0.35242E-01 0.30835E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.10729E+01 0.40506E+01 0.27393E+01 8 O 126 -0.10318E+02 -0.79256E+01 -0.13052E+01 0.58393E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.96084E+00 0.33533E+01 0.11270E+00 7 N 220 -0.10008E+02 -0.88867E+01 -0.13153E+01 0.44525E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.46048E+00 -0.24721E+01 0.25264E+00 1 H 223 -0.11248E+02 -0.74563E+01 -0.23559E+01 0.47982E+01 0.14300E-01 0.19000E+01 0.72000E+00 -0.48439E+00 0.75855E+00 -0.71744E+00 6 CT 221 -0.11229E+02 -0.81491E+01 -0.31972E+01 0.40323E+01 0.10480E+00 0.12500E+01 0.85000E+00 -0.96408E+00 0.24753E+00 0.45712E+00 1 H1 225 -0.12719E+02 -0.75254E+01 -0.18942E+01 0.31254E+01 -0.20410E+00 0.19000E+01 0.72000E+00 -0.19973E+00 0.51500E+00 -0.15331E+01 6 CT 226 -0.12916E+02 -0.66662E+01 -0.12531E+01 0.25736E+01 0.79700E-01 0.12500E+01 0.85000E+00 -0.19870E+00 0.73491E-01 -0.79237E+00 1 HC 227 -0.12837E+02 -0.84184E+01 -0.12803E+01 0.22510E+01 0.79700E-01 0.12500E+01 0.85000E+00 0.30894E+00 0.33686E+00 -0.57287E+00 1 HC 227 -0.13728E+02 -0.75457E+01 -0.30352E+01 0.25899E+01 0.71300E+00 0.18750E+01 0.72000E+00 -0.51593E+01 0.22957E+01 -0.71341E+00 6 C 228 -0.14868E+02 -0.69857E+01 -0.29752E+01 0.18045E+01 -0.59310E+00 0.14800E+01 0.85000E+00 0.72375E+01 -0.34724E+01 -0.20988E+00 8 O 229 -0.13388E+02 -0.82160E+01 -0.41354E+01 0.21844E+01 -0.91910E+00 0.17063E+01 0.79000E+00 0.51756E+01 -0.61910E+01 -0.92954E+01 7 N 230 -0.12495E+02 -0.86824E+01 -0.42047E+01 0.20084E+01 0.41960E+00 0.11500E+01 0.85000E+00 -0.33899E+01 0.50948E+01 0.64941E+01 1 H 231 -0.14017E+02 -0.82656E+01 -0.49238E+01 0.15514E+01 0.41960E+00 0.11500E+01 0.85000E+00 -0.52812E+00 0.43096E+01 0.84303E+01 1 H 231 -0.10868E+02 -0.60657E+01 -0.28452E+01 0.50150E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.48282E+00 -0.32445E+01 -0.32075E+00 6 C 222 -0.11738E+02 -0.51957E+01 -0.30652E+01 0.27168E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.53102E+01 0.16309E+01 -0.61282E-02 8 O 224 -0.95884E+01 -0.58457E+01 -0.30952E+01 0.66716E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.15030E+01 0.24749E+01 -0.37196E-01 7 N 41 -0.89381E+01 -0.66161E+01 -0.30352E+01 0.40946E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.10255E+01 0.11190E+00 0.41396E+00 1 H 44 -0.91288E+01 -0.45452E+01 -0.36650E+01 0.75365E+01 -0.59700E-01 0.19000E+01 0.72000E+00 -0.14737E+01 0.48667E-03 0.89899E+00 6 CT 42 -0.97935E+01 -0.37417E+01 -0.33476E+01 0.51357E+01 0.86900E-01 0.12500E+01 0.85000E+00 -0.35171E+00 -0.13687E+01 -0.66916E+00 1 H1 46 -0.76577E+01 -0.42869E+01 -0.31854E+01 0.91852E+01 0.13030E+00 0.19000E+01 0.72000E+00 0.60509E+00 -0.13172E+00 -0.88722E+00 6 CT 47 -0.71065E+01 -0.52122E+01 -0.33528E+01 0.66065E+01 0.18700E-01 0.12500E+01 0.85000E+00 -0.10526E+00 0.59338E-01 -0.32582E+00 1 HC 48 -0.69284E+01 -0.31551E+01 -0.39462E+01 0.49012E+01 -0.32040E+00 0.19000E+01 0.72000E+00 0.17986E+00 0.32840E+01 -0.55828E+00 6 CT 51 -0.59124E+01 -0.30163E+01 -0.35767E+01 0.43769E+01 0.88200E-01 0.12500E+01 0.85000E+00 -0.16256E+01 -0.13259E+01 0.16267E+00 1 HC 52 -0.74533E+01 -0.22050E+01 -0.38462E+01 0.39021E+01 0.88200E-01 0.12500E+01 0.85000E+00 0.15466E+00 -0.19830E+01 -0.65076E+00 1 HC 52 -0.68593E+01 -0.33730E+01 -0.50119E+01 0.37076E+01 0.88200E-01 0.12500E+01 0.85000E+00 -0.61645E+00 -0.71606E+00 0.12677E+01 1 HC 52 -0.76493E+01 -0.39855E+01 -0.16547E+01 0.62546E+01 -0.43000E-01 0.19000E+01 0.72000E+00 0.25589E+00 0.55296E+00 0.23901E+00 6 CT 49 -0.81241E+01 -0.48083E+01 -0.11201E+01 0.50913E+01 0.23600E-01 0.12500E+01 0.85000E+00 0.14921E+00 -0.16206E+00 -0.11826E+00 1 HC 50 -0.82027E+01 -0.30653E+01 -0.14672E+01 0.46844E+01 0.23600E-01 0.12500E+01 0.85000E+00 0.93879E-01 -0.47164E+00 -0.15177E+00 1 HC 50 -0.61948E+01 -0.38256E+01 -0.11607E+01 0.45015E+01 -0.66000E-01 0.19000E+01 0.72000E+00 -0.18225E+00 0.52115E+00 0.78653E-01 6 CT 53 -0.56331E+01 -0.47404E+01 -0.13504E+01 0.35008E+01 0.18600E-01 0.12500E+01 0.85000E+00 -0.15157E+00 -0.70333E-01 -0.26144E+00 1 HC 54 -0.57114E+01 -0.30017E+01 -0.16857E+01 0.48430E+01 0.18600E-01 0.12500E+01 0.85000E+00 -0.22409E+00 -0.44403E+00 -0.46557E+00 1 HC 54 -0.56049E+01 -0.47258E+01 -0.13334E+01 0.34489E+01 0.18600E-01 0.12500E+01 0.85000E+00 -0.15149E+00 -0.72819E-01 -0.26752E+00 1 HC 54 -0.91984E+01 -0.46957E+01 -0.51852E+01 0.57153E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.34307E+00 -0.85112E+00 0.79532E+00 6 C 43 -0.84684E+01 -0.56057E+01 -0.56652E+01 0.32285E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.42077E+00 0.16269E+01 -0.21786E+01 8 O 45 -0.10018E+02 -0.39357E+01 -0.58452E+01 0.54923E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.20707E+01 0.23265E+01 0.40331E+00 7 N 244 -0.10538E+02 -0.32358E+01 -0.53353E+01 0.33684E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.27417E+01 -0.27425E+01 -0.15252E+01 1 H 247 -0.10228E+02 -0.40362E+01 -0.73254E+01 0.49148E+01 -0.31000E-02 0.19000E+01 0.72000E+00 -0.10443E+01 -0.85211E+00 0.96791E+00 6 CT 245 -0.98407E+01 -0.49901E+01 -0.76831E+01 0.38020E+01 0.85000E-01 0.12500E+01 0.85000E+00 -0.44129E+00 0.78434E+00 0.11488E+01 1 H1 249 -0.11709E+02 -0.40652E+01 -0.76260E+01 0.37126E+01 -0.36000E-02 0.19000E+01 0.72000E+00 -0.55983E+00 -0.25845E+00 -0.15603E+01 6 CT 250 -0.11857E+02 -0.36797E+01 -0.86347E+01 0.44324E+01 0.17100E-01 0.12500E+01 0.85000E+00 -0.39147E-01 -0.44860E+00 -0.43655E+00 1 HC 251 -0.12187E+02 -0.32680E+01 -0.70569E+01 0.27452E+01 0.17100E-01 0.12500E+01 0.85000E+00 0.31759E+00 -0.11588E+00 -0.32021E+00 1 HC 251 -0.12488E+02 -0.53765E+01 -0.74545E+01 0.28585E+01 -0.64500E-01 0.19000E+01 0.72000E+00 -0.66843E+00 0.63129E+00 -0.16423E+01 6 CT 252 -0.12706E+02 -0.55241E+01 -0.63968E+01 0.22794E+01 0.35200E-01 0.12500E+01 0.85000E+00 -0.52981E+00 -0.90594E-01 -0.23672E+00 1 HC 253 -0.11894E+02 -0.62085E+01 -0.78320E+01 0.22046E+01 0.35200E-01 0.12500E+01 0.85000E+00 -0.34932E+00 0.50119E+00 0.25620E+00 1 HC 253 -0.13798E+02 -0.52757E+01 -0.82352E+01 0.24708E+01 0.69510E+00 0.18750E+01 0.72000E+00 -0.80769E+01 -0.34196E+01 0.42158E+01 6 C 254 -0.14858E+02 -0.58257E+01 -0.79252E+01 0.17827E+01 -0.60860E+00 0.14800E+01 0.85000E+00 0.98274E+01 0.52488E+01 -0.54420E+01 8 O 255 -0.13768E+02 -0.45155E+01 -0.93455E+01 0.21538E+01 -0.94070E+00 0.17063E+01 0.79000E+00 0.54786E+01 0.78079E+01 -0.14919E+02 7 N 256 -0.12923E+02 -0.40382E+01 -0.96238E+01 0.22236E+01 0.42510E+00 0.11500E+01 0.85000E+00 -0.25636E+01 -0.37850E+01 0.10393E+02 1 H 257 -0.14596E+02 -0.44060E+01 -0.99136E+01 0.15116E+01 0.42510E+00 0.11500E+01 0.85000E+00 0.13444E+01 -0.52228E+01 0.11023E+02 1 H 257 -0.94884E+01 -0.28957E+01 -0.80252E+01 0.53713E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.91552E+00 0.10241E+01 -0.18397E+01 6 C 246 -0.89884E+01 -0.19757E+01 -0.73452E+01 0.43354E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.65547E+00 0.27440E+00 0.25217E+01 8 O 248 -0.93884E+01 -0.29457E+01 -0.93452E+01 0.55703E+01 -0.34790E+00 0.17063E+01 0.79000E+00 -0.13817E+01 -0.24121E+01 -0.34180E+01 7 N 271 -0.98384E+01 -0.37057E+01 -0.98352E+01 0.31643E+01 0.27470E+00 0.11500E+01 0.85000E+00 0.33472E+01 0.70283E+01 0.43080E+01 1 H 274 -0.86476E+01 -0.19558E+01 -0.10115E+02 0.61835E+01 -0.24000E+00 0.19000E+01 0.72000E+00 -0.20764E+01 -0.25991E+01 -0.63159E+00 6 CT 272 -0.75878E+01 -0.20152E+01 -0.98674E+01 0.58280E+01 0.14260E+00 0.12500E+01 0.85000E+00 -0.27538E+01 0.15651E+01 -0.81126E+00 1 H1 276 -0.86775E+01 -0.21652E+01 -0.11626E+02 0.43500E+01 -0.94000E-02 0.19000E+01 0.72000E+00 -0.58227E-01 -0.14016E+00 0.10054E+01 6 CT 277 -0.80531E+01 -0.30292E+01 -0.11854E+02 0.36053E+01 0.36200E-01 0.12500E+01 0.85000E+00 0.14995E+00 0.10243E+01 0.65381E+00 1 HC 278 -0.82249E+01 -0.12882E+01 -0.12089E+02 0.36768E+01 0.36200E-01 0.12500E+01 0.85000E+00 -0.20457E+00 0.23606E+00 0.40901E+00 1 HC 278 -0.10099E+02 -0.23862E+01 -0.12185E+02 0.35727E+01 0.18700E-01 0.19000E+01 0.72000E+00 -0.40311E+00 0.32319E+00 -0.44097E+00 6 CT 279 -0.10773E+02 -0.16422E+01 -0.11759E+02 0.30007E+01 0.10300E-01 0.12500E+01 0.85000E+00 -0.27172E+00 0.33384E+00 -0.16276E+00 1 HC 280 -0.10434E+02 -0.33937E+01 -0.11938E+02 0.27888E+01 0.10300E-01 0.12500E+01 0.85000E+00 0.10517E-01 0.93992E-01 0.27892E+00 1 HC 280 -0.10038E+02 -0.22151E+01 -0.13696E+02 0.29007E+01 -0.47900E-01 0.19000E+01 0.72000E+00 -0.29043E+01 -0.50015E+00 -0.77447E+00 6 CT 281 -0.90581E+01 -0.25227E+01 -0.14062E+02 0.23986E+01 0.62100E-01 0.12500E+01 0.85000E+00 -0.33871E+00 0.98096E+00 0.77135E+00 1 HC 282 -0.10078E+02 -0.11565E+01 -0.13953E+02 0.24807E+01 0.62100E-01 0.12500E+01 0.85000E+00 0.41173E+00 0.13063E+01 0.42183E+00 1 HC 282 -0.11108E+02 -0.29465E+01 -0.14466E+02 0.24233E+01 -0.14300E-01 0.19000E+01 0.72000E+00 -0.63861E+01 0.35761E+01 0.13086E+01 6 CT 283 -0.11217E+02 -0.39668E+01 -0.14098E+02 0.19799E+01 0.11350E+00 0.12500E+01 0.85000E+00 0.46863E+00 0.22389E+01 0.24851E+00 1 HP 284 -0.10891E+02 -0.29457E+01 -0.15534E+02 0.18317E+01 0.11350E+00 0.12500E+01 0.85000E+00 0.29756E+00 0.11513E+01 0.12236E+01 1 HP 284 -0.12430E+02 -0.22644E+01 -0.14275E+02 0.20249E+01 -0.38540E+00 0.16250E+01 0.79000E+00 -0.71763E+01 -0.22384E+01 -0.10653E+01 7 N3 285 -0.13152E+02 -0.27447E+01 -0.14793E+02 0.15760E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.65487E+01 0.25282E+01 0.19645E+01 1 H 286 -0.12380E+02 -0.13146E+01 -0.14615E+02 0.16982E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.67078E+01 -0.13852E+01 0.32222E+01 1 H 286 -0.12683E+02 -0.22462E+01 -0.13298E+02 0.17977E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.89043E+01 0.21392E+01 -0.41662E+01 1 H 286 -0.91784E+01 -0.56571E+00 -0.97852E+01 0.64384E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.26214E+01 0.26910E+01 -0.14849E+01 6 C 273 -0.10348E+02 -0.34571E+00 -0.95152E+01 0.28859E+01 -0.58940E+00 0.14800E+01 0.85000E+00 0.28551E+01 -0.64497E+01 -0.93780E+00 8 O 275 -0.82086E+01 0.35433E+00 -0.97452E+01 0.77687E+01 -0.51630E+00 0.17063E+01 0.79000E+00 -0.11104E+01 -0.19125E+01 0.16109E+01 7 N 232 -0.72666E+01 0.43674E-01 -0.99356E+01 0.54045E+01 0.29360E+00 0.11500E+01 0.85000E+00 -0.27049E+01 0.35871E+00 -0.38464E+00 1 H 235 -0.83978E+01 0.17547E+01 -0.94754E+01 0.58213E+01 0.39700E-01 0.19000E+01 0.72000E+00 -0.12779E+01 -0.23823E+00 0.12242E+01 6 CT 233 -0.74958E+01 0.23098E+01 -0.97331E+01 0.58746E+01 0.11050E+00 0.12500E+01 0.85000E+00 -0.70398E+00 -0.17735E+00 -0.71857E-01 1 H1 237 -0.92892E+01 0.24148E+01 -0.10575E+02 0.37251E+01 0.56000E-01 0.19000E+01 0.72000E+00 -0.12379E+01 -0.61756E+00 -0.13790E+01 6 CT 238 -0.95755E+01 0.34043E+01 -0.10219E+02 0.26562E+01 -0.17300E-01 0.12500E+01 0.85000E+00 0.66755E-01 -0.65393E-02 0.83820E+00 1 HC 239 -0.10153E+02 0.17687E+01 -0.10734E+02 0.31731E+01 -0.17300E-01 0.12500E+01 0.85000E+00 -0.16206E+00 -0.62671E+00 -0.11161E+01 1 HC 239 -0.84479E+01 0.25348E+01 -0.11885E+02 0.31891E+01 0.13600E-01 0.19000E+01 0.72000E+00 -0.26461E+01 -0.23417E+01 -0.44711E+01 6 CT 240 -0.74833E+01 0.20467E+01 -0.11746E+02 0.38134E+01 -0.42500E-01 0.12500E+01 0.85000E+00 -0.74678E+00 -0.54603E+00 -0.19404E+01 1 HC 241 -0.82499E+01 0.35862E+01 -0.12094E+02 0.23526E+01 -0.42500E-01 0.12500E+01 0.85000E+00 -0.40791E-01 -0.60935E+00 -0.54136E+00 1 HC 241 -0.91484E+01 0.19243E+01 -0.13045E+02 0.25353E+01 0.80540E+00 0.18750E+01 0.72000E+00 -0.55420E+01 0.10736E+01 -0.10683E+02 6 C 242 -0.10368E+02 0.19843E+01 -0.13185E+02 0.19032E+01 -0.81880E+00 0.14800E+01 0.85000E+00 0.58335E+01 -0.51096E+01 0.95891E+01 8 O2 243 -0.83584E+01 0.13443E+01 -0.13815E+02 0.19733E+01 -0.81880E+00 0.14800E+01 0.85000E+00 0.34025E+01 -0.26318E+01 0.12689E+02 8 O2 243 -0.88384E+01 0.21443E+01 -0.80952E+01 0.46868E+01 0.53660E+00 0.18750E+01 0.72000E+00 -0.26339E+01 0.16301E+00 -0.36127E+01 6 C 234 -0.92384E+01 0.33043E+01 -0.78252E+01 0.25301E+01 -0.58190E+00 0.14800E+01 0.85000E+00 0.51291E+01 -0.34948E+01 0.35601E+01 8 O 236 -0.86384E+01 0.12242E+01 -0.71653E+01 0.61557E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.11394E+00 0.16309E+01 0.19889E+01 7 N 55 -0.82790E+01 0.32576E+00 -0.74548E+01 0.54776E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.51234E+00 0.61054E+00 -0.18207E+01 1 H 58 -0.88891E+01 0.14446E+01 -0.57352E+01 0.47597E+01 -0.24900E-01 0.19000E+01 0.72000E+00 -0.53220E+00 0.70242E+00 -0.83113E-01 6 CT 56 -0.98707E+01 0.19007E+01 -0.56063E+01 0.29065E+01 0.84300E-01 0.12500E+01 0.85000E+00 -0.66965E-01 0.11089E+00 -0.13042E+01 1 H1 60 -0.86677E+01 0.11421E+00 -0.50042E+01 0.40217E+01 0.21170E+00 0.19000E+01 0.72000E+00 -0.68731E+00 -0.18298E+01 -0.18139E+01 6 CT 61 -0.86290E+01 0.30153E+00 -0.39311E+01 0.35672E+01 0.35200E-01 0.12500E+01 0.85000E+00 -0.16467E+00 -0.29417E+00 -0.58580E+00 1 H1 62 -0.77361E+01 -0.33202E+00 -0.53524E+01 0.40999E+01 0.35200E-01 0.12500E+01 0.85000E+00 -0.49435E+00 0.26565E-01 -0.16572E+00 1 H1 62 -0.97686E+01 -0.75504E+00 -0.52956E+01 0.29802E+01 -0.65460E+00 0.15350E+01 0.85000E+00 0.27171E+00 -0.13464E+01 0.79254E+01 8 OH 63 -0.95962E+01 -0.15763E+01 -0.48292E+01 0.24206E+01 0.42750E+00 0.10500E+01 0.85000E+00 0.88242E+00 0.52919E+00 -0.49957E+01 1 HO 64 -0.78084E+01 0.24243E+01 -0.52152E+01 0.55591E+01 0.59730E+00 0.18750E+01 0.72000E+00 -0.51522E-01 -0.19971E+01 -0.49220E+01 6 C 57 -0.67284E+01 0.25143E+01 -0.58052E+01 0.48323E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.12685E+01 0.19476E+01 0.52236E+01 8 O 59 -0.80686E+01 0.30643E+01 -0.41151E+01 0.51051E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.15900E+01 0.28973E+01 0.49533E+01 7 N 65 -0.89754E+01 0.29447E+01 -0.36867E+01 0.27154E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.35560E+01 -0.11649E+01 -0.40582E+01 1 H 68 -0.70977E+01 0.39543E+01 -0.34657E+01 0.67318E+01 -0.38900E-01 0.19000E+01 0.72000E+00 -0.17147E+01 0.53198E+00 -0.10338E+01 6 CT 66 -0.61775E+01 0.39840E+01 -0.40495E+01 0.82991E+01 0.10070E+00 0.12500E+01 0.85000E+00 -0.10511E+01 -0.45423E+00 -0.80599E+00 1 H1 70 -0.76088E+01 0.54643E+01 -0.33650E+01 0.38583E+01 0.36540E+00 0.19000E+01 0.72000E+00 0.16275E+01 -0.46929E+01 -0.49162E+01 6 CT 71 -0.85834E+01 0.54344E+01 -0.28777E+01 0.25360E+01 0.43000E-02 0.12500E+01 0.85000E+00 0.35518E+00 -0.27270E+00 0.43328E-02 1 H1 72 -0.65779E+01 0.63252E+01 -0.26345E+01 0.33454E+01 -0.24380E+00 0.19000E+01 0.72000E+00 -0.22750E+01 0.37208E+01 0.27304E+01 6 CT 75 -0.69136E+01 0.73593E+01 -0.25564E+01 0.23004E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.57503E+00 -0.16685E+01 -0.10849E+01 1 HC 76 -0.56177E+01 0.63243E+01 -0.31503E+01 0.33296E+01 0.64200E-01 0.12500E+01 0.85000E+00 -0.66908E+00 -0.92523E+00 -0.59977E+00 1 HC 76 -0.64105E+01 0.59688E+01 -0.16181E+01 0.33013E+01 0.64200E-01 0.12500E+01 0.85000E+00 -0.39360E+00 -0.10115E+01 -0.19566E+01 1 HC 76 -0.78081E+01 0.58833E+01 -0.47653E+01 0.25455E+01 -0.67610E+00 0.15350E+01 0.85000E+00 -0.10773E+01 0.11804E+02 0.11004E+02 8 OH 73 -0.81238E+01 0.67897E+01 -0.47449E+01 0.15296E+01 0.41020E+00 0.10500E+01 0.85000E+00 0.21199E+01 -0.10623E+02 -0.60774E+01 1 HO 74 -0.67984E+01 0.34143E+01 -0.20652E+01 0.66294E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.69956E+01 -0.41517E+01 -0.54328E+01 6 C 67 -0.77684E+01 0.31343E+01 -0.13252E+01 0.31178E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.33100E+01 0.49477E+01 0.71944E+01 8 O 69 -0.55186E+01 0.32142E+01 -0.17351E+01 0.98335E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.40228E+01 0.24672E+01 0.26728E+01 7 N 27 -0.47961E+01 0.35654E+01 -0.23472E+01 0.66026E+01 0.27190E+00 0.11500E+01 0.85000E+00 -0.27879E+01 -0.32594E+01 0.12085E+01 1 H 30 -0.51592E+01 0.28040E+01 -0.37481E+00 0.92908E+01 -0.51800E-01 0.19000E+01 0.72000E+00 -0.15584E+01 -0.30282E+01 -0.23497E+01 6 CT 28 -0.60498E+01 0.24577E+01 0.14966E+00 0.58863E+01 0.92200E-01 0.12500E+01 0.85000E+00 0.14386E+01 -0.10273E+01 -0.27012E+01 1 H1 32 -0.39976E+01 0.17846E+01 -0.38497E+00 0.81487E+01 -0.11020E+00 0.19000E+01 0.72000E+00 -0.29731E+00 0.50106E+00 0.19720E+01 6 CT 33 -0.38988E+01 0.13759E+01 0.62067E+00 0.51076E+01 0.45700E-01 0.12500E+01 0.85000E+00 -0.25691E+00 0.13293E+01 -0.10362E+01 1 HC 34 -0.30680E+01 0.23485E+01 -0.46442E+00 0.56509E+01 0.45700E-01 0.12500E+01 0.85000E+00 -0.57759E+00 -0.66045E+00 0.25056E+00 1 HC 34 -0.40184E+01 0.67444E+00 -0.13956E+01 0.71901E+01 0.35310E+00 0.19000E+01 0.72000E+00 0.85334E+00 -0.23959E+01 0.23751E-01 6 CT 35 -0.38292E+01 0.11224E+01 -0.23711E+01 0.53602E+01 -0.36100E-01 0.12500E+01 0.85000E+00 0.59376E+00 0.19098E-01 -0.11429E+01 1 HC 36 -0.29177E+01 -0.36602E+00 -0.11251E+01 0.42338E+01 -0.41210E+00 0.19000E+01 0.72000E+00 0.88452E+00 0.59431E+00 0.16009E+01 6 CT 37 -0.29383E+01 -0.11704E+01 -0.18604E+01 0.32248E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.18941E+00 0.94207E+00 0.87733E+00 1 HC 38 -0.30277E+01 -0.82276E+00 -0.14159E+00 0.36307E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.42793E+00 0.38983E+00 -0.17842E+01 1 HC 38 -0.19283E+01 0.89768E-01 -0.11648E+01 0.32781E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.16739E+01 -0.11846E+01 -0.52636E-01 1 HC 38 -0.53690E+01 0.35240E-02 -0.14047E+01 0.49462E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.33169E+01 0.26854E-01 0.97724E+00 6 CT 39 -0.54081E+01 -0.80948E+00 -0.21297E+01 0.37006E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.29215E+00 0.35725E+00 0.90023E+00 1 HC 40 -0.61651E+01 0.70138E+00 -0.16642E+01 0.46675E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.12027E+01 -0.13474E+01 0.26347E+00 1 HC 40 -0.56052E+01 -0.41996E+00 -0.42849E+00 0.44137E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.46266E+00 0.19543E+00 -0.16141E+01 1 HC 40 -0.46084E+01 0.40743E+01 0.31476E+00 0.78219E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.60943E+01 -0.65600E+01 -0.48760E+00 6 C 29 -0.41484E+01 0.49243E+01 -0.46524E+00 0.60131E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.14236E+01 0.11871E+02 0.12691E+01 8 O 31 -0.46885E+01 0.41440E+01 0.15950E+01 0.85341E+01 -0.34790E+00 0.17063E+01 0.79000E+00 -0.31416E+01 0.36493E+01 0.37260E+01 7 N 161 -0.48575E+01 0.32990E+01 0.21218E+01 0.59938E+01 0.27470E+00 0.11500E+01 0.85000E+00 0.38993E+01 0.34405E+01 -0.32978E+01 1 H 164 -0.41284E+01 0.53244E+01 0.22946E+01 0.73467E+01 -0.13540E+00 0.19000E+01 0.72000E+00 -0.61192E+01 0.12897E+01 0.41935E+00 6 CT 162 -0.38990E+01 0.61024E+01 0.15665E+01 0.62336E+01 0.12120E+00 0.12500E+01 0.85000E+00 0.89097E+00 -0.34527E+01 0.26148E+01 1 H1 166 -0.50984E+01 0.57638E+01 0.34258E+01 0.44889E+01 -0.41400E-01 0.19000E+01 0.72000E+00 -0.24818E+00 0.17749E+01 -0.10983E+01 6 CT 167 -0.46021E+01 0.65385E+01 0.40104E+01 0.28665E+01 0.81000E-01 0.12500E+01 0.85000E+00 0.10903E+01 -0.21355E+01 -0.21225E+01 1 HC 168 -0.53453E+01 0.48756E+01 0.40073E+01 0.44705E+01 0.81000E-01 0.12500E+01 0.85000E+00 0.20619E+01 -0.63859E-01 -0.14087E+01 1 HC 168 -0.63284E+01 0.63143E+01 0.27748E+01 0.43362E+01 -0.12000E-02 0.18750E+01 0.72000E+00 0.65351E+00 0.35177E+01 0.70026E-01 6 CC 169 -0.64580E+01 0.76247E+01 0.24249E+01 0.30944E+01 -0.15130E+00 0.17063E+01 0.79000E+00 -0.19041E+01 0.50045E+01 -0.56503E+00 7 NA 170 -0.57539E+01 0.83289E+01 0.25935E+01 0.20481E+01 0.38660E+00 0.11500E+01 0.85000E+00 -0.66623E+00 -0.10837E+02 -0.78455E+00 1 H 171 -0.76387E+01 0.78250E+01 0.18445E+01 0.26154E+01 -0.17000E-01 0.18750E+01 0.72000E+00 0.12567E+01 -0.34628E+00 0.51847E+00 6 CR 174 -0.80052E+01 0.87562E+01 0.14383E+01 0.18342E+01 0.26810E+00 0.12500E+01 0.85000E+00 0.24471E+01 -0.41809E+01 0.13490E+01 1 H5 175 -0.82685E+01 0.66543E+01 0.18147E+01 0.25394E+01 -0.17180E+00 0.17063E+01 0.79000E+00 -0.21323E+01 0.24636E+01 -0.64543E+00 7 NA 176 -0.91871E+01 0.64745E+01 0.14353E+01 0.16755E+01 0.39110E+00 0.11500E+01 0.85000E+00 0.57845E+01 -0.30831E+01 0.17876E+01 1 H 177 -0.74886E+01 0.57038E+01 0.24248E+01 0.31129E+01 -0.11410E+00 0.18750E+01 0.72000E+00 -0.42774E+01 0.30957E+01 -0.12672E+01 6 CW 172 -0.77369E+01 0.46606E+01 0.25540E+01 0.21212E+01 0.23170E+00 0.12500E+01 0.85000E+00 0.26079E+01 -0.45935E+00 -0.82319E+00 1 H4 173 -0.28384E+01 0.48443E+01 0.29448E+01 0.71827E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.47752E+01 -0.40769E+01 -0.39283E+01 6 C 163 -0.27984E+01 0.37843E+01 0.36048E+01 0.55697E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.42861E+01 -0.17745E+01 0.64832E+01 8 O 165 -0.17884E+01 0.56441E+01 0.28349E+01 0.73896E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.20500E+01 0.61169E+01 -0.24730E+00 7 N 27 -0.18686E+01 0.64864E+01 0.22833E+01 0.50160E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.34523E+01 -0.55443E+01 0.17191E+01 1 H 30 -0.50842E+00 0.53342E+01 0.34748E+01 0.96420E+01 -0.51800E-01 0.19000E+01 0.72000E+00 -0.16028E+01 0.14644E+01 -0.40125E+01 6 CT 28 -0.49844E+00 0.42953E+01 0.38044E+01 0.91414E+01 0.92200E-01 0.12500E+01 0.85000E+00 0.26501E+01 0.21536E+01 -0.17166E+01 1 H1 32 0.61144E+00 0.54950E+01 0.23942E+01 0.83468E+01 -0.11020E+00 0.19000E+01 0.72000E+00 -0.27406E+01 0.46385E+00 -0.26442E+00 6 CT 33 0.49283E+00 0.64739E+01 0.19297E+01 0.52593E+01 0.45700E-01 0.12500E+01 0.85000E+00 0.25057E+00 -0.69522E+00 0.10177E+01 1 HC 34 0.46190E+00 0.47259E+01 0.16364E+01 0.59381E+01 0.45700E-01 0.12500E+01 0.85000E+00 0.37716E+00 0.38075E+00 0.78674E+00 1 HC 34 0.20316E+01 0.53746E+01 0.30051E+01 0.78124E+01 0.35310E+00 0.19000E+01 0.72000E+00 0.52725E-01 -0.36869E+01 0.73658E+00 6 CT 35 0.20813E+01 0.60608E+01 0.38505E+01 0.60260E+01 -0.36100E-01 0.12500E+01 0.85000E+00 0.19230E+00 0.10028E+01 0.10449E+01 1 HC 36 0.22514E+01 0.39736E+01 0.35157E+01 0.61737E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.14259E+01 -0.68234E+00 0.16173E+01 6 CT 37 0.32435E+01 0.38553E+01 0.39512E+01 0.54227E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.10622E+01 -0.10086E+01 -0.44223E+00 1 HC 38 0.21520E+01 0.32374E+01 0.27181E+01 0.45908E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.64763E+00 0.17648E+01 0.17680E+01 1 HC 38 0.15218E+01 0.37179E+01 0.42840E+01 0.61423E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.18251E+01 0.11767E+01 -0.24150E+01 1 HC 38 0.30527E+01 0.56842E+01 0.18845E+01 0.41300E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.85180E+00 0.33325E+01 -0.12316E+01 6 CT 39 0.40773E+01 0.56152E+01 0.22497E+01 0.35208E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.70563E+00 -0.31044E+00 -0.77054E+00 1 HC 40 0.29123E+01 0.66893E+01 0.14867E+01 0.30970E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.38586E+00 -0.20887E+01 0.42289E+00 1 HC 40 0.29523E+01 0.49893E+01 0.10507E+01 0.36074E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.68374E+00 0.47118E+00 0.14095E+01 1 HC 40 -0.25842E+00 0.62343E+01 0.46448E+01 0.75131E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.77649E+01 -0.73941E+01 -0.13841E+00 6 C 29 -0.20843E+00 0.75043E+01 0.44348E+01 0.34945E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.36523E+01 0.58584E+01 0.50517E+00 8 O 31 -0.18841E+00 0.57245E+01 0.58347E+01 0.88667E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.52805E+01 0.34234E+01 0.48756E+00 7 N 15 -0.23855E+00 0.47218E+01 0.59450E+01 0.63552E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.40606E+01 0.55322E+01 -0.23293E+01 1 H 18 0.17159E+00 0.65650E+01 0.70146E+01 0.74908E+01 -0.87500E-01 0.19000E+01 0.72000E+00 -0.40811E+01 0.67927E+00 -0.30914E+01 6 CT 16 0.19142E+00 0.76162E+01 0.67270E+01 0.52038E+01 0.96900E-01 0.12500E+01 0.85000E+00 0.34467E+00 -0.16406E+01 -0.19261E+00 1 H1 20 -0.83843E+00 0.63738E+01 0.81449E+01 0.53851E+01 0.29850E+00 0.19000E+01 0.72000E+00 0.39750E+01 0.41143E+00 -0.19593E+01 6 CT 21 -0.84837E+00 0.53102E+01 0.83834E+01 0.50368E+01 -0.29700E-01 0.12500E+01 0.85000E+00 -0.29036E+00 -0.10585E+01 0.16275E+01 1 HC 22 -0.48809E+00 0.71545E+01 0.94157E+01 0.30360E+01 -0.31920E+00 0.19000E+01 0.72000E+00 -0.27819E+01 -0.14260E+01 0.20741E+01 6 CT 23 -0.12312E+01 0.69958E+01 0.10197E+02 0.23915E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.10838E+01 -0.12401E+01 -0.43620E+00 1 HC 24 -0.43877E+00 0.82268E+01 0.92261E+01 0.24419E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.81479E+00 -0.60353E+00 -0.10908E+00 1 HC 24 0.48066E+00 0.68477E+01 0.98103E+01 0.25775E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.49263E+00 0.30819E+00 -0.10799E+01 1 HC 24 -0.22594E+01 0.66450E+01 0.77145E+01 0.31643E+01 -0.31920E+00 0.19000E+01 0.72000E+00 -0.55236E+01 0.44453E-01 0.19947E+01 6 CT 25 -0.29614E+01 0.65057E+01 0.85366E+01 0.23654E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.14644E+01 0.41047E+00 -0.83138E+00 1 HC 26 -0.25759E+01 0.59796E+01 0.69112E+01 0.28464E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.62848E+00 0.69605E+00 0.51619E+00 1 HC 26 -0.23767E+01 0.76691E+01 0.73600E+01 0.25833E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.89330E+00 -0.40032E+00 0.91510E-01 1 HC 26 0.15916E+01 0.61043E+01 0.73748E+01 0.71064E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.37429E+01 -0.38700E+00 -0.95827E+00 6 C 17 0.18816E+01 0.48943E+01 0.72748E+01 0.56743E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.26406E+01 -0.47036E+01 0.32667E+01 8 O 19 0.24515E+01 0.70244E+01 0.77348E+01 0.61732E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.26468E+01 0.75116E+01 0.23300E+01 7 N 27 0.21223E+01 0.79622E+01 0.79144E+01 0.29722E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.37210E+01 -0.55288E+01 0.89949E-01 1 H 30 0.38318E+01 0.66636E+01 0.81244E+01 0.76069E+01 -0.51800E-01 0.19000E+01 0.72000E+00 -0.66183E+00 0.31649E+01 0.16152E-01 6 CT 28 0.41091E+01 0.57129E+01 0.76689E+01 0.11712E+02 0.92200E-01 0.12500E+01 0.85000E+00 0.16558E+01 0.25938E+01 -0.91605E-01 1 H1 32 0.48017E+01 0.77554E+01 0.75553E+01 0.49181E+01 -0.11020E+00 0.19000E+01 0.72000E+00 -0.16645E+01 0.90248E+00 0.83584E+00 6 CT 33 0.54729E+01 0.80702E+01 0.83544E+01 0.34217E+01 0.45700E-01 0.12500E+01 0.85000E+00 -0.25006E+00 -0.55937E+00 0.16715E+00 1 HC 34 0.41985E+01 0.85947E+01 0.72087E+01 0.32369E+01 0.45700E-01 0.12500E+01 0.85000E+00 0.29905E+00 -0.72312E+00 0.69111E+00 1 HC 34 0.56218E+01 0.71741E+01 0.63849E+01 0.55017E+01 0.35310E+00 0.19000E+01 0.72000E+00 -0.10708E+00 -0.40833E+01 -0.17988E+00 6 CT 35 0.63983E+01 0.65469E+01 0.68229E+01 0.49347E+01 -0.36100E-01 0.12500E+01 0.85000E+00 0.12640E+01 -0.65071E+00 0.29486E+00 1 HC 36 0.46913E+01 0.62742E+01 0.55641E+01 0.52725E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.29489E+01 0.75205E+00 -0.19090E+01 6 CT 37 0.52178E+01 0.58275E+01 0.47208E+01 0.44424E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.72659E-01 0.46407E+00 0.15749E+01 1 HC 38 0.38480E+01 0.68400E+01 0.51678E+01 0.39210E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.24131E+01 -0.20746E+01 0.10958E+01 1 HC 38 0.42924E+01 0.54559E+01 0.61636E+01 0.72801E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.16270E+01 0.21655E+01 -0.91047E+00 1 HC 38 0.62224E+01 0.82845E+01 0.55637E+01 0.29150E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.13236E+01 0.27435E+01 -0.65803E+00 6 CT 39 0.68019E+01 0.78908E+01 0.47287E+01 0.26134E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.20835E+00 -0.19083E+00 0.40964E+00 1 HC 40 0.68963E+01 0.88995E+01 0.61601E+01 0.21539E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.36249E-01 -0.67189E+00 -0.47399E+00 1 HC 40 0.54569E+01 0.89397E+01 0.51477E+01 0.22640E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.13518E+01 -0.56233E+00 0.33354E+00 1 HC 40 0.39316E+01 0.65443E+01 0.96248E+01 0.47246E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.65595E+01 -0.21458E+01 -0.66910E+00 6 C 29 0.34016E+01 0.73943E+01 0.10375E+02 0.24652E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.31715E+01 -0.27539E+01 -0.17405E+01 8 O 31 0.46215E+01 0.55744E+01 0.10095E+02 0.61854E+01 -0.34790E+00 0.17063E+01 0.79000E+00 -0.42629E+01 0.13005E+01 0.22459E+01 7 N 287 0.50329E+01 0.49222E+01 0.94427E+01 0.61230E+01 0.27470E+00 0.11500E+01 0.85000E+00 0.52739E+00 0.24462E+01 0.19854E+01 1 H 290 0.48512E+01 0.53648E+01 0.11545E+02 0.49193E+01 -0.26370E+00 0.19000E+01 0.72000E+00 -0.58462E+01 0.70061E+00 -0.19172E+01 6 CT 288 0.43457E+01 0.61480E+01 0.12110E+02 0.31913E+01 0.15600E+00 0.12500E+01 0.85000E+00 0.17048E+01 -0.22535E+00 -0.20179E+01 1 H1 292 0.44104E+01 0.39538E+01 0.11934E+02 0.43384E+01 -0.70000E-03 0.19000E+01 0.72000E+00 -0.70996E+00 0.81266E+00 -0.35174E+00 6 CT 293 0.42436E+01 0.33911E+01 0.11016E+02 0.61456E+01 0.32700E-01 0.12500E+01 0.85000E+00 0.20613E+01 -0.11811E+01 0.14864E-01 1 HC 294 0.34633E+01 0.40333E+01 0.12468E+02 0.25072E+01 0.32700E-01 0.12500E+01 0.85000E+00 0.90888E+00 0.56737E+00 -0.57660E-01 1 HC 294 0.54420E+01 0.32448E+01 0.12806E+02 0.36956E+01 0.39000E-01 0.19000E+01 0.72000E+00 -0.29457E+00 -0.64717E+00 -0.79796E-01 6 CT 295 0.53032E+01 0.35507E+01 0.13843E+02 0.23975E+01 0.28500E-01 0.12500E+01 0.85000E+00 0.36028E+00 0.81107E-01 -0.13671E+00 1 HC 296 0.64443E+01 0.35421E+01 0.12497E+02 0.56581E+01 0.28500E-01 0.12500E+01 0.85000E+00 0.24428E+00 -0.23366E-01 -0.11782E+00 1 HC 296 0.53015E+01 0.17735E+01 0.12686E+02 0.32869E+01 0.48600E-01 0.19000E+01 0.72000E+00 -0.11577E+01 -0.19470E+01 -0.28801E+01 6 CT 297 0.46413E+01 0.14097E+01 0.13473E+02 0.30930E+01 0.68700E-01 0.12500E+01 0.85000E+00 0.65623E+00 -0.10314E+01 -0.17751E+01 1 H1 298 0.62826E+01 0.13086E+01 0.12784E+02 0.24293E+01 0.68700E-01 0.12500E+01 0.85000E+00 0.12851E-01 -0.84344E-01 -0.10202E+01 1 H1 298 0.47314E+01 0.14442E+01 0.11375E+02 0.47175E+01 -0.52950E+00 0.17063E+01 0.79000E+00 -0.60348E+01 -0.18987E+01 0.16958E+00 7 N2 299 0.51735E+01 0.18260E+01 0.10551E+02 0.41046E+01 0.34560E+00 0.11500E+01 0.85000E+00 0.23557E+01 -0.11784E+01 0.51215E+01 1 H 300 0.40316E+01 0.29429E+00 0.11295E+02 0.30901E+01 0.80760E+00 0.18750E+01 0.72000E+00 0.13106E+02 0.18371E+01 -0.46487E+01 6 CA 301 0.38014E+01 -0.36597E+00 0.12415E+02 0.23114E+01 -0.86270E+00 0.17063E+01 0.79000E+00 -0.12984E+02 -0.40219E+01 0.51423E+01 7 N2 302 0.41313E+01 -0.45936E-01 0.13314E+02 0.21561E+01 0.44780E+00 0.11500E+01 0.85000E+00 0.53702E+01 0.18123E+01 -0.83175E+01 1 H 303 0.32839E+01 -0.12319E+01 0.12365E+02 0.16337E+01 0.44780E+00 0.11500E+01 0.85000E+00 0.74135E+01 0.40412E+01 -0.23063E+00 1 H 303 0.37017E+01 -0.14556E+00 0.10105E+02 0.25774E+01 -0.86270E+00 0.17063E+01 0.79000E+00 -0.14090E+02 -0.42375E+01 0.98811E+00 7 N2 302 0.39615E+01 0.33420E+00 0.92549E+01 0.26103E+01 0.44780E+00 0.11500E+01 0.85000E+00 0.48138E+01 -0.11218E+01 0.25973E+01 1 H 303 0.31803E+01 -0.10078E+01 0.10035E+02 0.18314E+01 0.44780E+00 0.11500E+01 0.85000E+00 0.95089E+01 0.67312E+01 0.77074E-01 1 H 303 0.63616E+01 0.54943E+01 0.11735E+02 0.55600E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.54662E+01 0.21035E+00 -0.11397E+01 6 C 289 0.69916E+01 0.44243E+01 0.11445E+02 0.47195E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.13428E+00 -0.26436E+01 0.38479E+00 8 O 291 0.68914E+01 0.65945E+01 0.12155E+02 0.46891E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.32053E+01 0.40685E+01 0.21368E+01 7 N 27 0.62942E+01 0.72813E+01 0.12593E+02 0.24357E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.49858E+01 -0.27991E+01 -0.53867E+00 1 H 30 0.83618E+01 0.66940E+01 0.12324E+02 0.48279E+01 -0.51800E-01 0.19000E+01 0.72000E+00 -0.82264E+00 0.10234E+01 0.64675E+00 6 CT 28 0.88586E+01 0.61376E+01 0.11530E+02 0.55981E+01 0.92200E-01 0.12500E+01 0.85000E+00 0.94465E-01 0.11758E+01 0.76440E+00 1 H1 32 0.87716E+01 0.81351E+01 0.12056E+02 0.36786E+01 -0.11020E+00 0.19000E+01 0.72000E+00 -0.10229E+01 -0.79881E+00 0.10891E+00 6 CT 33 0.95532E+01 0.84014E+01 0.12767E+02 0.26044E+01 0.45700E-01 0.12500E+01 0.85000E+00 -0.10642E+00 -0.28188E+00 0.21111E+00 1 HC 34 0.79697E+01 0.87876E+01 0.12401E+02 0.29358E+01 0.45700E-01 0.12500E+01 0.85000E+00 0.40337E+00 -0.52028E+00 0.18757E+00 1 HC 34 0.91922E+01 0.85341E+01 0.10645E+02 0.35335E+01 0.35310E+00 0.19000E+01 0.72000E+00 0.59305E+00 -0.17334E+01 0.85914E+00 6 CT 35 0.10234E+02 0.82364E+01 0.10526E+02 0.25894E+01 -0.36100E-01 0.12500E+01 0.85000E+00 0.14250E+00 -0.29872E+00 -0.22856E+00 1 HC 36 0.83712E+01 0.78435E+01 0.95639E+01 0.35267E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.25362E+01 0.11589E+01 -0.26302E+01 6 CT 37 0.86975E+01 0.81406E+01 0.85672E+01 0.27543E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.16737E+00 -0.13864E+01 0.13785E+01 1 HC 38 0.73115E+01 0.80821E+01 0.96539E+01 0.30621E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.18582E+01 -0.65853E+00 0.17721E+00 1 HC 38 0.84702E+01 0.67597E+01 0.96239E+01 0.43797E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.47849E+00 0.61083E+00 0.48038E+00 1 HC 38 0.90312E+01 0.10045E+02 0.10505E+02 0.24248E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.23316E+01 -0.22322E+00 -0.19774E+01 6 CT 39 0.93193E+01 0.10392E+02 0.95125E+01 0.18706E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.45459E+00 0.14600E+00 0.66145E+00 1 HC 40 0.96438E+01 0.10587E+02 0.11226E+02 0.18398E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.34494E+00 0.73894E-01 0.44083E+00 1 HC 40 0.79965E+01 0.10350E+02 0.10662E+02 0.20183E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.76520E+00 0.15386E+00 0.51104E+00 1 HC 40 0.87716E+01 0.61243E+01 0.13675E+02 0.36931E+01 0.59730E+00 0.18750E+01 0.72000E+00 0.30172E+01 0.11042E+01 0.10251E+01 6 C 29 0.79916E+01 0.61443E+01 0.14645E+02 0.22577E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.58425E-01 -0.28434E+01 -0.38067E+01 8 O 31 0.99817E+01 0.56043E+01 0.13695E+02 0.37884E+01 -0.34790E+00 0.17063E+01 0.79000E+00 0.22226E+00 -0.16568E+01 -0.83091E+00 7 N 287 0.10530E+02 0.56342E+01 0.12847E+02 0.25189E+01 0.27470E+00 0.11500E+01 0.85000E+00 -0.28486E+01 0.57123E+00 0.38255E+01 1 H 290 0.10561E+02 0.49941E+01 0.14895E+02 0.36817E+01 -0.26370E+00 0.19000E+01 0.72000E+00 -0.63328E+00 -0.57560E+00 -0.11184E+01 6 CT 288 0.97579E+01 0.46966E+01 0.15569E+02 0.34271E+01 0.15600E+00 0.12500E+01 0.85000E+00 0.13869E+01 0.23849E+01 -0.15804E+01 1 H1 292 0.11342E+02 0.37243E+01 0.14564E+02 0.33423E+01 -0.70000E-03 0.19000E+01 0.72000E+00 -0.33627E+00 0.10370E+01 -0.12709E+00 6 CT 293 0.12377E+02 0.40030E+01 0.14366E+02 0.28202E+01 0.32700E-01 0.12500E+01 0.85000E+00 -0.29788E+00 0.91832E+00 0.26590E+00 1 HC 294 0.10963E+02 0.33360E+01 0.13619E+02 0.30361E+01 0.32700E-01 0.12500E+01 0.85000E+00 0.24968E+00 -0.11607E+00 -0.20831E-02 1 HC 294 0.11301E+02 0.26345E+01 0.15636E+02 0.28386E+01 0.39000E-01 0.19000E+01 0.72000E+00 -0.11639E+00 0.39966E+00 -0.55963E+00 6 CT 295 0.10324E+02 0.26442E+01 0.16119E+02 0.22783E+01 0.28500E-01 0.12500E+01 0.85000E+00 0.21482E-01 0.38413E+00 -0.34703E+00 1 HC 296 0.12014E+02 0.28717E+01 0.16426E+02 0.22638E+01 0.28500E-01 0.12500E+01 0.85000E+00 -0.15982E+00 0.32050E+00 -0.15182E+00 1 HC 296 0.11591E+02 0.12736E+01 0.15104E+02 0.27032E+01 0.48600E-01 0.19000E+01 0.72000E+00 0.14988E+01 -0.42583E+00 -0.56243E+00 6 CT 297 0.11277E+02 0.12152E+01 0.14062E+02 0.30945E+01 0.68700E-01 0.12500E+01 0.85000E+00 0.52171E+00 0.28983E+00 -0.13513E+01 1 H1 298 0.10987E+02 0.54107E+00 0.15640E+02 0.19494E+01 0.68700E-01 0.12500E+01 0.85000E+00 0.18703E+00 0.77410E-01 -0.68083E+00 1 H1 298 0.13002E+02 0.93409E+00 0.15205E+02 0.26739E+01 -0.52950E+00 0.17063E+01 0.79000E+00 0.54190E+01 -0.22065E+01 0.49968E+01 7 N2 299 0.13329E+02 0.54697E+00 0.16079E+02 0.17713E+01 0.34560E+00 0.11500E+01 0.85000E+00 -0.40962E+01 0.20389E+01 -0.50726E+01 1 H 300 0.13862E+02 0.10943E+01 0.14195E+02 0.25156E+01 0.80760E+00 0.18750E+01 0.72000E+00 -0.76412E+01 0.66801E+00 -0.52236E+01 6 CA 301 0.13442E+02 0.15043E+01 0.13005E+02 0.22520E+01 -0.86270E+00 0.17063E+01 0.79000E+00 0.12853E+02 0.22125E+01 0.13643E+01 7 N2 302 0.12472E+02 0.17042E+01 0.12805E+02 0.21973E+01 0.44780E+00 0.11500E+01 0.85000E+00 -0.37228E+01 -0.30611E+01 -0.12170E+01 1 H 303 0.14120E+02 0.16240E+01 0.12266E+02 0.16102E+01 0.44780E+00 0.11500E+01 0.85000E+00 -0.88002E+01 -0.15142E+01 0.24455E+01 1 H 303 0.15172E+02 0.92429E+00 0.14405E+02 0.19864E+01 -0.86270E+00 0.17063E+01 0.79000E+00 0.70106E+01 -0.79217E+00 0.25852E+01 7 N2 302 0.15542E+02 0.65425E+00 0.15305E+02 0.14972E+01 0.44780E+00 0.11500E+01 0.85000E+00 -0.28200E+01 0.15320E+01 -0.50835E+01 1 H 303 0.15812E+02 0.10543E+01 0.13635E+02 0.15214E+01 0.44780E+00 0.11500E+01 0.85000E+00 -0.50781E+01 -0.42294E+00 0.23806E+01 1 H 303 0.11452E+02 0.60243E+01 0.15585E+02 0.30912E+01 0.73410E+00 0.18750E+01 0.72000E+00 0.19753E+01 0.66606E+01 -0.39991E+00 6 C 289 0.12632E+02 0.61843E+01 0.15225E+02 0.20854E+01 -0.58940E+00 0.14800E+01 0.85000E+00 -0.61830E+01 -0.67021E+01 0.85267E+00 8 O 291 0.10852E+02 0.67244E+01 0.16545E+02 0.28058E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.20666E+01 -0.40646E+01 0.13610E+01 7 N 1 0.98768E+01 0.65434E+01 0.16736E+02 0.20851E+01 0.27190E+00 0.11500E+01 0.85000E+00 0.34417E+01 0.26400E+01 -0.25195E+01 1 H 4 0.11542E+02 0.77442E+01 0.17335E+02 0.24716E+01 -0.25200E-01 0.19000E+01 0.72000E+00 -0.11435E+01 -0.45914E+00 -0.11370E+01 6 CT 2 0.11571E+02 0.74357E+01 0.18380E+02 0.20547E+01 0.69800E-01 0.12500E+01 0.85000E+00 -0.41396E+00 0.13512E+01 -0.57101E+00 1 H1 6 0.12593E+02 0.77740E+01 0.17047E+02 0.20470E+01 0.69800E-01 0.12500E+01 0.85000E+00 -0.54484E+00 0.19456E+00 -0.93718E+00 1 H1 6 0.10942E+02 0.91343E+01 0.17235E+02 0.25271E+01 0.59730E+00 0.18750E+01 0.72000E+00 -0.10459E+01 0.81876E+01 -0.24936E+00 6 C 3 0.10792E+02 0.97143E+01 0.16145E+02 0.18940E+01 -0.56790E+00 0.14800E+01 0.85000E+00 0.13231E-01 -0.71625E+01 0.18855E+01 8 O 5 0.10641E+02 0.96646E+01 0.18404E+02 0.25118E+01 -0.38210E+00 0.17063E+01 0.79000E+00 0.14738E+01 -0.54887E+01 -0.17253E+01 7 N 501 0.10813E+02 0.91101E+01 0.19231E+02 0.20806E+01 0.26810E+00 0.11500E+01 0.85000E+00 -0.15009E+01 0.69433E+01 0.38202E+01 1 H 504 0.10062E+02 0.11005E+02 0.18584E+02 0.22752E+01 -0.24930E+00 0.19000E+01 0.72000E+00 0.27622E-01 -0.13434E+01 0.15420E-01 6 CT 502 0.10794E+02 0.11756E+02 0.18288E+02 0.17822E+01 0.10560E+00 0.12500E+01 0.85000E+00 -0.86482E+00 -0.59379E+00 0.22319E+01 1 H1 506 0.91553E+01 0.11104E+02 0.17987E+02 0.18420E+01 0.10560E+00 0.12500E+01 0.85000E+00 -0.85077E-01 0.68952E+00 0.29826E+01 1 H1 506 0.97216E+01 0.11184E+02 0.20075E+02 0.21393E+01 0.72310E+00 0.18750E+01 0.72000E+00 -0.38347E+01 0.49425E+01 0.14574E+02 6 C 503 0.10552E+02 0.10764E+02 0.20895E+02 0.17370E+01 -0.78550E+00 0.14800E+01 0.85000E+00 0.30794E+01 -0.76056E+01 -0.14392E+02 8 O2 505 0.86216E+01 0.11714E+02 0.20335E+02 0.16812E+01 -0.78550E+00 0.14800E+01 0.85000E+00 0.19175E+01 -0.36246E+01 -0.11755E+02 8 O2 505