# No. atoms= 1232 GBSA E= -1107.66627 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 -0.14909E+01 -0.73657E+00 0.14950E+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 0.25196E+01 0.20714E+01 0.45967E+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 -0.23637E+01 0.17899E+01 -0.50447E+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 -0.30330E+01 -0.11010E+01 0.52912E+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 0.50694E+00 -0.56775E+01 -0.31382E+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 0.22286E+01 -0.11934E+01 0.46888E+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 0.30890E+01 0.95684E-02 -0.18658E+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 0.22494E+01 0.10457E+01 -0.39911E+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 0.62888E+00 -0.20038E+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 0.35817E+00 0.33786E+00 -0.18148E+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 0.36450E+00 -0.68310E+00 -0.13049E+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 -0.59767E+00 0.80424E+00 -0.15275E+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 -0.60989E+00 0.12501E+01 -0.11273E+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 -0.13990E+00 0.34732E+00 -0.19203E+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 0.45035E+00 0.63249E-03 0.83198E-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 0.20573E+00 -0.80315E+00 -0.29447E+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 -0.56257E-01 -0.28207E-01 -0.21730E+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 0.77856E-01 -0.29961E+01 0.48256E+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 0.22911E+01 0.23651E-01 0.15386E+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 -0.60025E+01 0.36833E+00 -0.69064E+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 0.83719E+01 0.87474E+00 0.48349E+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 -0.10511E+01 -0.73510E+00 -0.42044E+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 -0.15641E+01 0.10370E+01 -0.82489E+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 -0.11155E+00 -0.56104E+00 -0.50604E-02 6 CT 250 -0.45324E+01 0.12350E+01 -0.12972E+02 0.32127E+01 0.17100E-01 0.12500E+01 0.85000E+00 -0.22024E+00 -0.13518E-02 0.38934E+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 0.27286E+00 0.36610E+00 0.67601E-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 -0.66626E+00 0.40388E+00 -0.54726E+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 -0.27610E+00 0.61279E-01 -0.87318E+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 0.16801E+00 -0.60208E+00 -0.59972E+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 0.43688E+01 -0.18537E+00 -0.57097E+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 -0.67336E+01 -0.84596E-01 0.71605E+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 -0.83117E+01 0.48617E+01 0.11946E+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 0.37817E+01 -0.15072E+01 -0.14594E+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 0.57356E+01 -0.51542E+01 0.30647E+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 0.30506E+01 -0.29864E+00 -0.98045E+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 -0.48170E+01 -0.21427E+01 -0.47714E+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 0.11132E+01 0.24057E+01 0.91495E+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 -0.41328E+01 -0.95589E+00 -0.44781E+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 0.47358E+00 -0.11362E+01 -0.83414E+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 0.89656E+00 -0.58269E+00 0.14165E+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 -0.48397E-01 -0.12582E+01 -0.10206E+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 0.31229E-01 0.52369E+00 -0.56048E+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 -0.23492E+01 -0.10053E+01 0.19667E+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 0.39492E+00 0.10152E+01 -0.15917E+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 -0.22972E+00 0.75124E+00 0.99633E+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 0.15936E+01 -0.97035E-01 -0.75771E-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 0.37964E+00 0.33218E+00 0.11149E+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 -0.23973E+00 -0.44035E+00 0.17391E-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 0.11814E+00 0.64593E-01 0.43846E+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 0.43564E-01 0.51592E+00 0.18576E+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 -0.12004E-01 -0.21453E+00 -0.54028E+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 0.11277E+00 0.32212E+00 -0.32963E+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 -0.12574E+00 0.81814E-01 -0.32654E+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 0.21816E+00 -0.39309E+01 -0.50992E+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 0.33179E+01 0.37456E+01 0.15097E+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 -0.11765E+01 0.19067E+01 0.27999E+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 0.19969E+01 -0.32080E+00 -0.38432E+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 -0.12921E+01 -0.20289E+00 -0.27589E+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 -0.12809E+01 -0.50525E+00 -0.52491E+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 0.21669E+00 0.60551E+00 -0.27107E+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 0.42491E+00 -0.81843E+00 -0.13713E+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 0.24855E+00 0.18978E-01 0.51944E-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 0.54328E+00 0.52221E+00 -0.47918E-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 0.21289E+00 0.82057E+00 0.72136E+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 -0.15017E+01 -0.93193E+00 -0.82095E+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 0.46213E+00 0.90157E+00 0.16485E+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 -0.72465E+00 -0.70380E+00 -0.63384E-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 0.23935E+00 0.55511E+00 0.51820E-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 -0.63739E-01 -0.54069E+00 0.11210E+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 0.50329E+00 0.10739E+01 0.77281E+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 -0.31250E+00 -0.10202E+01 -0.41430E+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 0.38498E+00 0.93672E+00 0.65809E+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 -0.37556E+00 -0.12639E+01 -0.84525E+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 0.33087E+01 -0.18070E+01 -0.25783E+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 -0.32603E+01 0.60884E+00 0.68704E+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 -0.21313E+01 0.26140E+01 0.12723E+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 -0.15611E+01 -0.27687E+01 0.27843E+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 -0.13980E+01 -0.16826E+01 -0.20808E+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 0.24215E+01 0.63349E+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 -0.57226E+00 -0.21648E+01 -0.54240E+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 0.13299E+01 0.76252E-01 0.19787E+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 -0.12764E+01 0.18548E+01 0.29217E+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 -0.11572E+01 0.43460E+00 -0.50239E+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 0.14927E+01 0.95026E+00 -0.17008E+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 -0.26290E+00 -0.18881E+01 -0.12087E+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 -0.41492E+00 -0.18294E+01 0.10104E+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 -0.93660E+00 0.33057E+00 -0.10140E+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 0.92215E+00 -0.60720E+00 0.12795E+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 0.13000E+01 0.78720E+00 -0.94699E+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 0.35834E+01 -0.38536E+01 -0.11112E+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 0.17658E+01 0.67512E+01 0.23436E+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 -0.59077E+01 0.34950E+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 0.57373E+01 0.20184E+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 -0.61907E+01 -0.17934E+01 -0.14837E+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 0.25644E+00 -0.17377E+01 0.95941E+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 0.60854E+00 -0.57015E-01 -0.42576E+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 0.13984E+01 0.86595E+00 -0.44345E+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 0.63884E+00 0.52451E+00 0.49730E+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 -0.23851E+00 -0.81521E+00 0.29674E+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 -0.12539E+00 -0.85473E-03 0.40623E-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 0.81697E-01 -0.39007E+00 -0.39309E-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 -0.32904E+01 0.14443E+01 0.10325E+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 0.93453E+00 0.97884E+00 -0.11201E+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 0.14276E+01 0.57321E+00 0.76024E+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 -0.81185E+01 -0.13011E+01 0.11346E+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 0.36938E+00 -0.47698E+00 0.40256E+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 0.19763E+00 -0.38573E+00 -0.14119E+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 -0.55591E+01 -0.22493E+01 0.28468E+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 0.41712E+01 -0.10749E+01 -0.18029E+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 0.63999E+01 0.49146E+01 -0.72037E+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 0.64748E+01 0.34930E+01 0.14030E+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 0.67639E+01 -0.68084E+00 -0.54532E+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 -0.91277E+01 -0.14953E+01 0.82306E+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 -0.41562E+01 0.21336E+01 0.95709E+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 0.20760E+01 -0.26684E+01 0.21013E+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 -0.13516E+01 -0.14898E+01 -0.77188E+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 0.96170E+00 0.72931E+00 -0.11937E+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 -0.88518E+00 0.83384E+00 -0.10694E+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 0.48926E-02 -0.24971E+00 0.13361E+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 0.16433E+01 -0.83255E+00 -0.11085E+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 -0.10961E+00 -0.68168E+00 -0.18583E+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 0.10566E+01 -0.10192E+01 0.17629E+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 0.37679E+00 0.32329E+00 0.73056E-02 1 HC 76 0.14301E+01 0.11454E+02 0.46515E+00 0.40810E+01 -0.67610E+00 0.15350E+01 0.85000E+00 0.99500E+01 0.51379E+01 -0.37446E+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 -0.61325E+01 -0.28709E+01 0.22126E+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 0.57505E+01 0.21588E+01 0.20562E+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 -0.63665E+01 -0.13441E+01 -0.42154E+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 -0.24215E+00 -0.26794E+01 0.17163E+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 -0.43047E+01 0.33150E+01 -0.25111E+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 0.11591E+01 -0.17112E+01 -0.82961E+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 0.16492E+01 0.19025E+00 0.29034E+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 0.10047E+00 -0.30795E+00 -0.75009E+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 0.11742E+00 0.44060E+00 -0.47933E+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 -0.34628E+00 0.24934E+00 -0.66500E-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 0.17243E+01 0.18378E+01 -0.11848E+00 6 CT 35 -0.65309E+00 0.10003E+02 0.58584E+01 0.35446E+01 -0.36100E-01 0.12500E+01 0.85000E+00 0.14872E+00 -0.77455E+00 0.14146E-02 1 HC 36 -0.99812E+00 0.10944E+02 0.77356E+01 0.25991E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.15105E+01 -0.24153E+01 0.25607E+00 6 CT 37 -0.15243E+01 0.10111E+02 0.82011E+01 0.22722E+01 0.10000E+00 0.12500E+01 0.85000E+00 0.76657E+00 0.77062E+00 -0.12524E+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 0.50551E+00 0.38918E+00 0.16652E+00 1 HC 38 0.40500E-01 0.10885E+02 0.80613E+01 0.20350E+01 0.10000E+00 0.12500E+01 0.85000E+00 -0.48691E-01 0.46957E+00 0.75553E-01 1 HC 38 -0.26093E+01 0.10914E+02 0.58742E+01 0.27633E+01 -0.41210E+00 0.19000E+01 0.72000E+00 -0.42396E+01 -0.27441E+01 -0.12654E+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 0.10855E+01 0.93819E+00 0.11539E+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 0.13014E+01 0.90714E+00 0.67267E+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 0.83932E+00 0.49557E+00 0.82355E-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 0.17560E+01 0.38876E+01 -0.12120E+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 0.99907E+00 -0.72694E+01 -0.29981E+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 -0.22613E+01 -0.19826E+01 0.42459E+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 -0.25345E+01 0.32335E+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 -0.18180E+01 -0.14551E+01 -0.18444E+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 -0.72175E+00 0.24868E+00 -0.10742E+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 -0.12393E+01 0.26186E+01 -0.14943E+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 -0.88477E-02 0.38376E+00 -0.33203E+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 0.97513E+00 -0.14136E+01 -0.22242E+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 0.22788E+00 0.30184E+00 0.28400E+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 0.35015E+00 0.57794E+00 0.27729E+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 0.13459E+00 0.32592E+00 0.10986E+00 1 HC 76 0.28606E+01 0.14264E+02 0.91491E+00 0.26364E+01 -0.67610E+00 0.15350E+01 0.85000E+00 0.79248E+01 -0.71802E+01 -0.15876E+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 -0.51715E+01 0.46709E+01 0.15876E+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 0.12758E+00 0.58950E+01 -0.11522E+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 -0.25709E+01 -0.91746E+01 0.36022E+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 -0.20695E+01 -0.31887E+01 0.35166E-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 0.34020E+01 0.26004E+01 0.28088E+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 0.99794E+00 -0.24551E+00 -0.20636E-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 0.13195E+01 0.66230E+00 -0.43496E+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 0.12345E+01 0.32208E+00 -0.57062E+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 0.27063E+01 0.53610E+01 -0.34051E+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 0.20558E+00 -0.77095E+01 0.54636E+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 -0.57328E+00 -0.67943E+00 -0.45711E-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 -0.11331E+01 0.34601E+01 -0.23840E+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 0.57287E+00 0.14677E+01 0.32220E+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 -0.80231E+00 0.65002E+00 0.10522E+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 0.48356E-01 0.24477E+00 -0.46747E+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 -0.15876E+00 0.34466E+00 -0.82371E+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 -0.25795E+00 -0.18626E+00 -0.18898E+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 0.15570E-01 -0.63352E+00 -0.97021E+00 6 CT 279 0.28723E+01 0.12979E+02 -0.49594E+01 0.27582E+01 0.10300E-01 0.12500E+01 0.85000E+00 0.39585E+00 -0.88132E+00 -0.60666E+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 0.13437E+00 0.10848E+00 -0.46003E+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 0.92067E-01 -0.54443E+00 -0.22643E+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 0.11126E+01 -0.17399E+00 -0.77587E+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 0.18006E+00 -0.68741E+00 -0.60336E+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 -0.29632E+01 -0.45169E+01 -0.58307E+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 0.87737E+00 -0.33480E+01 0.58817E+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 0.46206E-01 -0.24449E+01 0.40613E+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 -0.40088E+01 0.19077E+01 -0.76734E+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 0.67355E+00 -0.29273E+01 0.99995E+01 1 H 286 0.38789E+01 0.11604E+02 -0.65271E+01 0.20458E+01 0.34000E+00 0.11500E+01 0.85000E+00 0.81399E+01 -0.25286E+01 0.96245E+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 0.71061E+01 0.28067E+01 0.47369E+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 0.32301E+01 0.69736E+00 -0.30050E+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 -0.33895E+01 -0.26020E+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 -0.10516E+01 0.62734E+00 -0.23071E+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 -0.12976E+01 -0.28813E+01 0.25393E+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 -0.15691E+00 0.17149E+01 -0.31100E+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 0.74836E-01 0.96170E+00 -0.15431E+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 0.27067E+01 -0.66411E+00 -0.77941E+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 0.16470E+00 -0.23695E+00 -0.44241E-01 1 H1 72 -0.27192E+01 0.88237E+01 -0.56451E+01 0.35201E+01 -0.24380E+00 0.19000E+01 0.72000E+00 -0.21827E+01 0.12955E+01 0.11744E+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 0.10140E+01 -0.36162E+00 -0.14282E+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 0.82237E+00 0.16253E+00 -0.90205E+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 0.13841E+00 0.38338E+00 0.33431E+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 -0.11835E+02 -0.11718E+01 0.20114E+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 0.10543E+02 -0.41820E+00 -0.17438E+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 0.49662E+00 -0.49921E+01 0.11554E+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 0.20440E+01 0.19719E+01 0.10481E+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 -0.83637E+00 0.40406E+01 -0.15196E+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 0.32826E+01 0.14554E+01 -0.37269E+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 0.35824E+00 0.40060E+01 0.14561E+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 -0.51608E+00 -0.65829E+00 0.14473E+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 0.94908E+00 -0.84207E+00 0.91068E+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 0.12366E+00 0.14749E+00 0.11530E-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 -0.90889E+00 0.27098E+01 0.21917E+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 0.33674E-01 -0.81677E+00 -0.19711E+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 0.23272E+01 -0.19466E+00 -0.13166E+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 0.10792E+01 -0.19576E+01 -0.49347E+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 0.53908E+00 -0.20279E+00 -0.55842E+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 0.85559E-02 0.34637E+00 0.27138E+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 0.62163E+00 0.28835E+00 -0.57735E+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 -0.92754E+00 0.53478E+00 -0.75796E+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 -0.19517E+00 0.59422E-01 -0.40094E+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 0.48802E-01 0.45421E+00 -0.77111E+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 -0.19621E+00 0.67385E-01 -0.39862E+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 0.32229E+01 -0.40895E+01 0.11807E+00 6 C 43 -0.27842E+00 0.58143E+01 -0.63152E+01 0.56346E+01 -0.56790E+00 0.14800E+01 0.85000E+00 -0.47497E+01 -0.97821E+00 0.33118E+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 0.35704E+01 0.39073E+01 -0.21766E+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 -0.56333E+01 -0.42792E+01 0.19023E+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 0.72374E+00 0.22361E+01 -0.67842E+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 0.10479E+01 -0.20047E+00 -0.13183E+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 -0.36645E+00 -0.26172E+01 -0.11069E+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 0.22818E+00 -0.25118E+00 0.30842E-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 0.85319E-01 0.17296E+01 0.80259E-01 6 CT 75 -0.11655E+01 0.72908E+01 -0.11235E+02 0.19632E+01 0.64200E-01 0.12500E+01 0.85000E+00 -0.13361E+00 -0.45709E+00 -0.21205E+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 -0.46254E+00 -0.15728E+00 -0.41920E+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 -0.71562E-01 -0.49124E+00 -0.30742E+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 0.36318E+01 0.73385E+01 -0.25813E+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 -0.27802E+01 -0.52698E+01 0.31599E+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 -0.30793E+01 -0.43891E+01 0.37397E+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 0.78004E+01 0.41855E+01 0.22317E+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 0.44919E+00 0.22060E+01 0.17585E+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 0.44903E+01 -0.14138E+01 -0.15620E+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 0.33276E+00 0.18538E+01 0.24591E+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 -0.16818E+01 -0.41748E+00 0.13650E+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 -0.94257E+00 0.11250E+01 -0.11401E+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 0.70417E+00 0.25237E+00 -0.24684E+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 0.87577E+00 -0.51231E+00 -0.82534E+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 -0.40277E-02 0.39885E+00 0.25197E-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 0.62037E+00 -0.14432E+01 -0.25763E+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 0.16315E+01 0.27920E+01 -0.12260E+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 -0.57256E+00 -0.44742E-01 -0.95982E+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 0.10432E+01 -0.22143E+01 -0.35806E+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 -0.10496E+01 -0.38380E-01 0.20148E+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 -0.31230E+01 0.13345E+01 0.22527E+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 -0.55620E+00 0.68450E-01 -0.16173E+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 0.19827E+01 0.13584E+01 -0.83650E+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 0.93495E+00 -0.23053E+01 -0.68530E+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 0.92251E+00 -0.53484E+01 -0.12718E+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 -0.54865E+01 0.20388E+01 0.10305E+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 0.60631E+01 0.31519E+01 0.29456E+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 -0.90924E+01 -0.65819E+00 -0.39565E+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 0.50642E+00 0.23427E+01 -0.16924E+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 0.22728E+01 -0.14172E+01 -0.92182E-01 1 H1 237 0.15219E+01 -0.15462E+01 -0.12465E+02 0.32995E+01 0.56000E-01 0.19000E+01 0.72000E+00 0.25945E+00 0.56062E+00 -0.30412E+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 -0.17209E+00 -0.25611E+00 0.36578E+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 0.27946E+00 -0.37518E+00 -0.48222E+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 0.95245E+00 -0.65101E+00 -0.53089E+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 0.33597E-01 -0.24665E+00 -0.50127E+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 0.53799E-02 -0.27469E+00 -0.54810E+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 0.65236E+01 -0.38645E+00 -0.20931E+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 -0.59936E+01 -0.21232E+00 0.16389E+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 -0.62584E+01 0.15222E+01 0.18448E+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 -0.33314E+01 -0.14800E+01 0.94192E+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 0.12657E+02 0.35765E+00 0.40086E+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 0.11326E+00 0.14473E+01 -0.27227E+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 0.62114E+01 -0.24476E+01 0.14681E+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 0.73346E+00 0.31293E+01 -0.11017E+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 -0.12145E+01 -0.11205E+01 0.45756E+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 0.54858E+00 -0.13553E+01 -0.12827E+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 0.68833E-01 -0.27995E+00 0.44685E+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 0.16036E+01 0.37559E+01 0.33011E+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 0.73552E+00 -0.12521E+01 -0.17634E+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 0.23494E-01 -0.19193E+01 0.39257E+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 -0.11498E+01 -0.36647E+00 -0.37757E+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 -0.40691E+01 0.28990E+01 0.18888E+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 0.10769E+01 -0.12080E+01 -0.17857E+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 0.19575E+01 0.30212E+00 0.27496E+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 0.71987E+00 -0.22599E+01 0.10059E+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 0.10746E+01 -0.37670E+01 0.65391E+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 -0.72219E+01 0.59958E+01 -0.80038E+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 -0.97629E+00 0.24244E+01 0.20893E+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 0.23652E+01 -0.31453E+01 0.30022E+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 0.33686E+00 -0.90918E+00 0.11347E+00 6 CT 233 -0.26081E+01 -0.75598E+01 -0.10086E+02 0.69089E+01 0.11050E+00 0.12500E+01 0.85000E+00 0.45630E+00 -0.17704E+01 -0.59841E+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 0.22031E-02 0.41123E-01 -0.11635E+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 -0.26765E+00 0.56986E-02 0.10785E+00 1 HC 239 -0.26693E+00 -0.92839E+01 -0.91622E+01 0.32099E+01 -0.17300E-01 0.12500E+01 0.85000E+00 0.39046E-02 0.58543E-01 0.17014E+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 -0.31874E+01 0.10966E+01 -0.41741E+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 -0.70439E+00 0.57232E+00 -0.63861E+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 -0.12218E+01 0.21245E+00 -0.13577E+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 0.25186E+01 -0.37110E+01 -0.14833E+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 -0.27676E+01 0.70051E+01 0.13915E+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 -0.15055E+01 0.48565E+01 0.11228E+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 0.33517E+01 -0.21318E+01 -0.64643E+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 -0.45188E+01 0.31191E+01 0.12495E+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 -0.21955E+01 0.64769E+00 0.96020E-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 0.55046E+00 -0.36349E-01 -0.16991E+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 0.86137E+00 -0.57517E+00 -0.15231E+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 0.70249E+00 0.27749E+00 -0.34955E+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 0.37975E+00 -0.16589E+00 0.11490E+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 0.36032E+00 -0.33289E+00 0.12440E+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 0.29386E+00 -0.43272E-01 0.43271E-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 0.78781E-02 0.16013E+00 0.79501E-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 0.58625E+00 -0.43301E-01 -0.57690E-02 1 HC 102 -0.58085E+01 -0.10543E+02 -0.76247E+01 0.27909E+01 0.25300E-01 0.12500E+01 0.85000E+00 0.39853E+00 0.34075E+00 0.16520E+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 -0.69256E+00 0.48800E+00 -0.52989E+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 0.61552E+00 -0.68346E+00 -0.34741E+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 0.47859E+01 0.70326E+00 -0.21100E+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 -0.50393E+01 0.43505E-01 -0.55871E+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 -0.28458E+01 -0.15581E+01 -0.47420E+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 0.23803E+01 0.46536E+00 -0.92716E-01 1 H 58 -0.22589E+01 -0.11966E+02 -0.61448E+01 0.43238E+01 -0.24900E-01 0.19000E+01 0.72000E+00 0.13161E+01 -0.11877E+00 0.57359E+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 0.15389E+01 0.71990E+00 0.10631E+00 1 H1 60 -0.17885E+01 -0.12986E+02 -0.71752E+01 0.26422E+01 0.21170E+00 0.19000E+01 0.72000E+00 0.27694E+01 0.23821E+01 0.32212E+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 0.50837E+00 0.36641E+00 -0.17140E+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 0.50774E+00 0.71044E+00 0.34342E+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 -0.41158E+01 -0.11361E+02 -0.49379E+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 0.68099E+00 0.93410E+01 0.61136E+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 0.54304E+01 -0.14319E+01 -0.28820E+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 -0.62974E+01 0.13533E+01 -0.15514E+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 -0.44420E+01 -0.24419E+00 0.11306E+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 0.15736E+01 0.50742E+00 -0.47981E+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 0.26071E+01 -0.73597E+00 -0.12347E+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 0.15769E+01 -0.51500E+00 -0.18839E+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 0.27777E+01 -0.38091E+00 -0.44708E+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 0.66804E+00 -0.80685E-02 -0.13090E+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 0.96929E+00 -0.17469E+00 -0.10368E+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 0.51945E+01 -0.84685E+01 -0.63528E+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 -0.78650E+01 0.10117E+02 0.11795E+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 -0.35744E+01 0.11203E+02 0.53547E+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 0.28650E+01 -0.19087E+01 -0.16389E+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 -0.23216E+01 0.20493E+01 0.78295E+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 -0.24158E+01 -0.83386E-01 -0.56732E-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 -0.17492E+01 0.20279E+00 -0.80150E+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 -0.12826E+01 -0.65126E+00 -0.37825E+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 0.15753E+00 -0.25062E+00 -0.64542E-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 0.27486E+01 0.91442E+00 -0.38285E+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 0.45972E-01 -0.27433E-01 0.49319E+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 0.33610E+00 -0.13587E+01 0.25550E+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 -0.23455E-01 0.68033E-01 0.80554E-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 -0.32435E+00 0.49946E-01 -0.16081E+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 0.84491E-01 0.12352E+00 -0.28245E-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 0.60957E+01 -0.54912E+01 0.88891E+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 -0.46019E+01 0.32569E+01 0.10554E+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 0.26607E+01 -0.10391E+01 0.17030E-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 -0.30563E+01 0.44161E+01 -0.51386E+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 -0.24940E+01 0.12872E+01 0.13896E+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 0.16289E+01 -0.59180E+00 -0.56438E+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 -0.35970E+00 0.53713E+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 -0.19549E+00 -0.11793E+01 0.25753E+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 0.11304E+01 0.20445E+00 -0.33011E+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 0.63082E+00 0.64754E-01 -0.36093E+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 -0.19481E+01 0.48828E+01 0.22447E+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 0.10723E+01 -0.12326E+01 -0.11389E+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 0.90171E+00 -0.23245E+01 0.45073E+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 -0.46313E+00 -0.10230E+01 -0.39885E-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 -0.50775E+00 0.61546E+00 -0.39586E+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 -0.37142E-01 -0.15088E-01 -0.34968E+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 0.23749E+00 -0.53286E-01 -0.17757E+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 -0.40981E+00 0.61103E+00 -0.84437E-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 0.25344E+00 -0.47152E+00 -0.16352E-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 0.22861E+00 -0.18216E+00 0.24998E+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 0.22094E+00 -0.18630E+00 0.23748E+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 0.35797E+01 -0.32076E+01 -0.95409E+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 -0.42058E+01 0.68933E+01 0.67155E+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 -0.28449E+01 0.93767E+00 0.36533E+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 0.19980E+01 -0.12315E+01 0.24219E+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 0.69640E+00 -0.12437E+01 0.38232E+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 0.65689E+00 -0.14533E+01 0.13035E+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 0.12062E+01 -0.13346E+01 0.67615E+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 -0.15399E+00 -0.23217E+00 -0.24562E+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 -0.39574E+00 0.17399E+00 -0.17419E-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 0.14520E+01 -0.51158E+01 0.11457E+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 0.17121E+00 -0.15235E+01 0.19379E+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 -0.49228E-02 -0.59364E+00 0.16788E+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 0.70781E+01 -0.13648E+02 0.57224E+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 -0.68736E+01 0.10835E+02 -0.39547E+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 -0.49910E+01 0.10793E+02 -0.44291E+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 0.27114E+01 -0.33210E+01 -0.78568E-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 -0.15149E+01 0.52162E+01 -0.35138E+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 -0.19988E+01 0.15245E+01 -0.51338E+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 0.20151E+01 0.51273E+00 0.74076E+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 -0.31270E+00 -0.17755E+01 0.49304E-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 0.67139E-01 -0.93443E+00 -0.29722E+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 0.78651E-01 0.30615E+00 -0.88313E+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 0.12745E+01 0.85388E-01 -0.47468E+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 0.38402E+00 0.12086E+01 -0.40362E+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 0.15544E+01 -0.41060E+01 -0.45740E+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 -0.59240E+01 0.40934E+01 -0.11409E+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 -0.27827E+00 0.11141E+02 -0.55140E+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 0.11156E+01 -0.54386E+01 -0.15148E+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 -0.12875E+01 -0.60321E+01 0.73075E+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 0.10792E+01 -0.18623E+01 0.16710E+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 -0.11335E+01 0.39012E+01 -0.30793E+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 -0.31993E+01 0.25577E+01 -0.47533E+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 0.31337E+01 -0.35581E+00 -0.90568E+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 -0.20978E+01 -0.26005E+01 -0.66444E+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 0.86193E-01 -0.20639E+01 0.98865E+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 0.33710E+01 -0.24347E+01 -0.80187E+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 -0.48950E+00 0.46276E+00 0.47087E+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 -0.39847E+01 0.47713E+01 0.39488E+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 0.22727E+01 -0.10598E+01 -0.53135E+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 0.73314E+00 -0.16282E+01 0.14794E+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 0.70807E-01 -0.21515E+01 -0.11478E+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 -0.31623E+01 0.25801E+01 -0.13178E+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 0.16269E+01 -0.10901E+01 -0.51308E+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 0.27320E+00 0.83585E+00 -0.12258E+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 0.54726E+00 -0.10293E+01 0.13407E+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 0.53625E+01 -0.52737E+01 0.13330E+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 -0.60639E+01 0.78601E+01 -0.32310E+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 -0.18503E+01 0.21988E+01 0.37195E+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 0.27874E+01 -0.29443E+00 -0.15502E+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 -0.35169E+01 -0.81767E+00 0.30140E+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 0.12731E+01 -0.41373E+01 -0.20721E-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 -0.54923E+00 0.25389E+00 -0.40016E+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 -0.28462E+00 -0.52368E+00 -0.48632E+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 0.15084E+00 0.50825E+00 -0.52031E+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 0.36162E+00 -0.15208E+00 0.12095E+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 0.14070E+00 0.45825E+00 0.89042E+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 -0.14172E+00 -0.11544E+01 0.52315E+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 -0.21189E+01 0.59143E+00 0.32720E+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 -0.10885E+01 -0.98633E+00 -0.68503E+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 -0.38722E+00 0.26264E-01 0.19602E+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 0.15249E+01 -0.19169E+01 0.80200E+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 0.36019E+01 -0.88081E+00 0.69812E+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 0.29517E+01 -0.44281E+01 -0.18064E+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 -0.48849E+01 0.59330E+01 0.82290E+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 0.10067E+02 -0.62231E+01 -0.11592E+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 -0.31090E+01 -0.82175E+01 -0.11836E+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 0.16511E+01 -0.14045E+01 -0.72092E+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 0.20816E+01 -0.47883E+01 -0.42877E+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 -0.16768E+01 0.65820E+01 0.48182E+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 0.10828E+00 -0.10631E+01 0.86612E+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 0.13508E+01 -0.16056E+00 -0.72184E+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 -0.64491E+00 -0.19983E+01 0.45588E+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 -0.33405E+00 -0.63869E+00 -0.55778E+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 0.13870E+00 0.31823E+00 0.52760E+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 -0.37692E+00 0.30933E+00 0.81220E-01 1 HC 14 0.82583E+01 -0.49808E+01 -0.24291E+01 0.26764E+01 0.60300E-01 0.12500E+01 0.85000E+00 0.50627E+00 0.11851E+00 0.31390E+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 -0.11501E+00 0.57643E-01 -0.41265E+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 0.67603E-01 0.41318E+00 -0.46611E+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 -0.35196E+01 0.74350E+00 0.90180E+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 -0.14991E+01 0.13842E+01 -0.23720E+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 0.35087E+01 0.47276E+00 -0.42969E-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 -0.27474E+01 -0.24131E+01 -0.15126E+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 -0.10435E+00 -0.57572E-01 0.24339E+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 0.29201E+00 -0.44590E+00 -0.61746E+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 0.67936E+00 -0.67907E+00 0.13722E+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 -0.33354E+00 -0.11374E+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 -0.13506E+01 -0.55836E-01 -0.12014E+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 -0.43593E+00 0.12363E+00 -0.68642E+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 -0.83880E+00 -0.23302E+00 -0.68837E+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 -0.15133E+00 -0.64712E+00 -0.36369E+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 0.16892E+01 -0.20957E+01 -0.16874E-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 0.11939E+01 -0.17427E+00 -0.93949E+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 0.45767E+00 0.47636E+01 -0.76697E+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 0.14853E+01 0.83671E+00 0.36580E+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 -0.25117E+01 0.15150E+01 0.12259E+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 0.52012E+01 0.16612E+01 -0.54748E+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 -0.36368E+01 0.34273E+01 0.91778E+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 -0.94641E+01 -0.74369E+01 0.68330E+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 0.24567E+01 -0.93502E+01 0.58145E+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 0.71562E+01 -0.36830E+01 0.69003E+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 -0.76650E+01 0.30616E+01 -0.53929E+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 -0.40929E+01 0.31674E+01 0.85425E+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 0.45899E+01 0.53796E+00 -0.19128E+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 -0.21050E+01 -0.22616E+01 -0.22304E+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 0.96554E+00 -0.19894E+01 0.73967E+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 0.12971E+01 0.33692E+00 0.18088E+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 0.56691E+00 0.38147E+00 0.23892E+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 -0.28174E+01 0.41837E+01 0.21505E+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 0.12647E+01 -0.17117E+01 -0.22190E+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 0.11596E+01 -0.24967E+01 0.79748E+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 -0.96236E+00 -0.11921E+01 -0.14821E+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 -0.11335E+01 0.79499E+00 0.27135E+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 -0.19860E+00 0.67399E+00 -0.20861E-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 0.34716E+00 -0.52090E+00 0.24688E+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 -0.89497E+00 0.62799E+00 -0.15031E+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 0.11195E+00 0.20217E+00 -0.73916E+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 0.43872E+00 -0.13306E+00 -0.34517E+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 0.41610E+00 -0.12828E+00 -0.33339E+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 0.48291E+01 -0.44876E+01 -0.22479E+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 -0.67591E+01 0.58028E+01 0.19720E+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 -0.15551E+01 0.53862E+00 0.22106E+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 0.20764E+01 0.19799E+00 -0.24708E+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 0.38220E+00 -0.13790E+01 -0.11711E+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 0.78792E+00 -0.69604E+00 -0.14983E+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 0.81092E+00 -0.50009E+00 -0.39270E+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 0.47974E+00 -0.77214E-01 0.66451E-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 0.80218E+00 -0.64619E+00 -0.47440E+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 0.73341E+00 -0.15591E+00 0.13438E+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 0.16419E+00 -0.43619E+00 -0.25946E+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 -0.35969E+00 -0.37030E+00 -0.14596E+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 -0.12013E+01 -0.40078E+01 -0.62862E+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 -0.76056E+00 0.66504E+01 0.76376E+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 0.83747E+01 0.66813E+01 0.15352E+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 -0.49134E+01 -0.62770E+01 -0.66859E+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 -0.57153E+01 -0.16483E+00 -0.97847E+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 0.37401E+01 -0.17890E+01 -0.22500E+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 -0.21330E+01 0.25049E+01 0.58068E+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 -0.51347E+01 0.23525E+01 0.29603E+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 0.14667E+01 -0.15080E+01 -0.10822E+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 0.20417E+01 0.33954E+00 -0.30550E+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 0.20872E+01 -0.10337E+01 -0.19276E+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 0.32054E+01 -0.61119E+00 -0.26335E+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 0.13483E+01 -0.38952E+00 -0.98144E+00 1 HC 217 0.10963E+02 -0.86663E+00 -0.48626E+01 0.29546E+01 -0.12200E-01 0.12500E+01 0.85000E+00 0.10277E+01 0.26896E+00 -0.68068E+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 0.13407E+02 -0.62649E+00 -0.73271E+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 -0.11353E+02 0.20090E+01 0.61398E+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 -0.12350E+02 -0.47572E+00 0.55917E+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 0.77778E+01 -0.20251E+01 -0.34568E+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 -0.10330E+02 0.33740E+01 0.32411E+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 -0.22077E+01 0.15683E+01 0.18716E+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 0.40699E+01 -0.10819E+01 -0.31947E+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 -0.24442E+01 0.19471E+01 -0.96154E+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 0.26523E+01 -0.38869E+00 0.11820E+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 -0.78697E+00 0.54638E+00 -0.89423E+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 0.24422E+00 0.39872E+00 0.43276E+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 -0.53366E+00 -0.47613E+00 0.42680E+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 -0.36883E+00 0.66868E+00 -0.12956E+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 -0.13461E+00 0.15182E+00 -0.42383E+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 0.61142E-01 0.47141E+00 -0.37656E+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 -0.10031E+01 0.49603E+00 -0.39136E+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 0.49417E+00 -0.17365E+01 0.24156E+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 0.14535E+01 -0.29452E+00 0.34901E+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 -0.31690E+01 0.61343E+01 -0.47844E+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 0.14156E+01 0.24677E+01 0.91513E+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 -0.55436E+00 0.13991E+01 0.35851E+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 -0.19574E+01 0.44551E+01 -0.62815E+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 0.95569E+00 -0.14037E+01 0.81209E+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 -0.93527E+00 -0.96817E+01 0.64898E+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 0.69236E+01 -0.71836E+01 0.31973E+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 0.92282E+01 -0.10804E+01 0.18094E+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 -0.76548E+01 -0.19780E+01 0.43604E+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 -0.42732E+01 0.17914E+01 -0.33442E+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 0.31806E+01 -0.63172E+00 -0.13192E+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 0.11356E+01 0.35981E+00 -0.16815E+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 0.11571E+01 0.30839E+00 -0.75522E+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 0.74936E+00 0.19111E+01 -0.77588E+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 -0.43142E-01 0.90101E+00 -0.32793E+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 -0.92325E-01 0.16912E+00 0.31444E+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 0.29196E+00 0.46445E+01 -0.24023E+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 -0.60385E+00 0.96280E+00 -0.34412E+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 -0.74390E+00 0.17802E+01 -0.97816E+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 0.13400E+02 0.20976E+01 -0.17365E+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 -0.16620E+02 -0.21131E+01 -0.99611E+00 8 O2 243 0.65516E+01 0.85143E+01 -0.55352E+01 0.22775E+01 -0.81880E+00 0.14800E+01 0.85000E+00 -0.18642E+02 0.17753E+01 0.15966E+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 0.28770E+01 -0.84512E+00 -0.27987E+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 -0.34002E+01 -0.34062E+01 0.28218E+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 -0.12128E+01 0.18107E+01 0.29493E+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 0.11013E+01 -0.10949E+00 -0.14252E+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 -0.74782E+00 0.50629E+00 -0.60080E-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 -0.43464E+00 0.63435E-01 -0.27682E+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 -0.60350E+00 -0.14474E+00 -0.22958E+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 -0.11935E+01 -0.16336E+01 -0.32490E+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 -0.33892E+01 -0.98003E+00 0.36906E+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 -0.11990E+01 0.21585E+01 0.23467E+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 0.47374E+01 0.62911E+00 0.10492E+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 0.44864E+00 0.36041E+01 -0.19014E+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 0.54860E+00 -0.13438E+01 -0.12060E+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 0.57114E+00 -0.74575E+00 0.67453E+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 0.33183E+00 0.10756E+00 0.43572E+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 -0.23724E+01 0.15152E+01 0.29215E+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 0.23637E+01 -0.55520E+00 -0.84839E+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 -0.36013E+00 -0.19118E+01 -0.21019E+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 0.80133E+00 0.15969E+01 -0.20500E+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 -0.77720E+00 0.51790E+00 0.33512E+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 0.25695E+00 -0.36596E+00 -0.30359E+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 0.15323E+00 -0.12188E+00 -0.35765E+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 -0.65488E+00 0.31903E+00 0.21389E+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 0.49947E+00 -0.22424E-01 0.21671E+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 0.38915E+00 -0.50132E+00 -0.61942E-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 0.49117E+00 -0.21345E-01 0.20837E+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 0.94056E+00 -0.15935E+01 -0.70641E+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 -0.50385E+01 -0.20648E+01 0.98803E+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 0.35819E+01 0.17118E+01 0.21847E+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 -0.34029E+00 -0.47849E+00 -0.75752E+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 -0.67060E+00 -0.68749E+00 -0.86341E+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 0.43641E+00 -0.71529E+00 -0.79083E+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 -0.50765E+00 -0.15391E+00 -0.10724E+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 -0.38665E-01 0.26281E-01 0.48622E-02 1 HC 104 0.12919E+02 0.41395E+01 0.60868E+01 0.22889E+01 0.21300E-01 0.12500E+01 0.85000E+00 -0.26416E+00 0.12088E+00 0.34276E+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 0.73362E+00 -0.16804E+00 -0.35443E+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 -0.65709E+00 0.94726E-01 -0.31077E+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 0.60293E+00 -0.66324E-01 0.20306E-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 0.42223E+01 0.96107E+00 0.82754E-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 -0.87172E+00 0.26784E+00 0.87894E-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 -0.81906E+00 -0.41694E+01 -0.12692E+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 -0.53845E+01 0.61432E+01 0.25937E+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 0.98922E+00 -0.28302E+01 0.29493E+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 -0.40661E+00 0.75388E+00 0.42018E+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 -0.52788E+00 0.31607E+00 0.31396E+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 -0.86559E+00 0.53546E+00 -0.46741E+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 0.17923E-01 0.38017E+00 0.39879E+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 0.27708E+00 -0.24944E+00 0.20845E+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 -0.24624E-02 0.15116E+00 -0.89896E-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 -0.86764E-01 0.51292E+00 -0.55810E-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 0.14668E+00 0.59776E+00 0.12322E+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 -0.34658E+00 0.54886E+00 -0.19648E+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 0.15823E+01 -0.16416E+01 -0.20930E+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 0.15163E+01 -0.41211E+00 -0.34510E+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 0.57169E+01 0.18734E+01 -0.70224E+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 -0.99822E+01 0.40740E+00 0.12480E+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 0.25458E+01 -0.48053E+00 0.17130E+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 -0.60849E+01 0.22326E-01 0.48014E+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 0.24095E+01 0.15102E+01 -0.25444E+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 0.90480E+00 0.46108E+00 0.52323E-02 1 H1 215 0.10032E+02 -0.11165E+01 0.91146E+01 0.28803E+01 -0.30300E-01 0.19000E+01 0.72000E+00 0.66890E+00 0.32894E+01 0.34856E+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 -0.31899E+00 0.10573E+01 0.23420E-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 0.16105E+00 0.94119E+00 0.12541E+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 0.20040E+01 -0.98168E+00 0.89142E+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 -0.45836E+01 -0.11956E+01 -0.68389E+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 0.75203E+00 0.33019E+01 -0.59610E+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 0.63649E+01 -0.26151E-01 -0.23471E+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 -0.10038E+02 0.47055E+01 -0.18681E+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 -0.29576E+01 0.54029E+00 0.26184E+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 -0.44295E+00 -0.23125E+01 0.17703E+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 0.39259E+01 -0.27602E+01 0.72713E+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 0.17387E+01 -0.18427E+01 -0.39175E+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 0.14897E+01 0.23931E+01 -0.18687E+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 0.13271E+01 0.58683E+00 -0.77824E+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 -0.41322E+00 0.96534E+00 0.10761E+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 -0.18362E+00 0.17114E+01 -0.33472E+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 0.67234E+00 -0.17958E+00 0.64943E+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 0.51819E+00 -0.52857E+00 -0.20720E+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 0.24750E+01 -0.16945E+01 -0.63199E+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 -0.74462E+01 0.27202E+01 -0.29063E+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 -0.45750E+01 0.12525E+02 -0.59619E+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 0.68145E+01 -0.89313E+01 0.61364E+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 0.54899E-01 -0.10477E+02 0.49491E+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 0.50924E+01 -0.41362E+01 -0.37089E+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 -0.86682E+01 0.27287E+01 0.41723E+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 -0.45178E+01 -0.47740E+00 0.64620E+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 0.16519E+01 0.18321E+01 0.18598E+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 0.41737E+01 0.16656E+01 -0.29373E+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 -0.10972E+00 -0.15610E+01 -0.81529E+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 0.95738E+00 0.13161E+01 0.10564E+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 0.91266E+00 0.31553E+00 0.13560E+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 0.38518E-01 0.67385E+00 -0.58507E+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 -0.19401E-01 0.19021E+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 -0.94491E+00 -0.16267E+00 -0.98561E-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 -0.53671E-01 -0.26349E+00 0.83812E+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 0.88695E+01 -0.55184E+01 -0.26064E+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 -0.80331E+01 0.33923E+01 -0.82366E+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 -0.13919E+01 0.56159E+01 0.95457E+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 -0.32270E+01 -0.42782E+01 -0.26353E+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 0.17422E+01 -0.30481E+00 0.24588E+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 0.31243E+01 0.16859E+01 -0.40003E+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 -0.50345E+01 -0.96699E+01 0.84521E+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 -0.39433E+01 0.37436E-01 0.27135E+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 0.25911E+01 -0.78624E+01 0.39973E+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 0.34989E+01 0.29967E+00 0.58313E+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 0.12440E+00 0.58496E+01 -0.22113E+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 0.12198E+00 -0.24406E+01 -0.11131E+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 -0.13643E+01 -0.20419E+01 0.19802E+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 -0.10780E+01 -0.48509E+00 -0.13501E+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 0.59692E+00 -0.76982E+00 -0.14059E+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 0.96791E-01 -0.44697E+00 -0.47648E+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 0.12985E+01 -0.81314E+00 -0.99263E+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 -0.52825E+01 -0.16480E+01 0.11862E+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 -0.22565E+01 0.40131E+00 -0.91909E+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 -0.15110E+01 -0.64721E-01 -0.13808E+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 -0.64506E+01 -0.94700E+00 0.70137E+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 0.91852E+01 -0.78927E+00 -0.54656E+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 0.90343E+01 -0.68218E+01 -0.20482E+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 -0.90619E+01 0.83005E+01 0.11679E+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 -0.14481E+01 -0.36111E+01 -0.22084E+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 0.83027E+01 -0.68158E+01 -0.31620E+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 -0.81919E+01 0.28233E+01 -0.98510E+00 7 N2 302 -0.49580E+01 0.25952E+01 0.11405E+02 0.17249E+01 0.44780E+00 0.11500E+01 0.85000E+00 0.61762E+01 0.28346E+01 0.30447E+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 0.52361E+01 -0.59468E+01 0.11506E+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 0.49636E+01 -0.42082E+01 -0.50437E+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 -0.96973E+01 0.10007E+02 0.17926E+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 -0.67456E+00 -0.58025E+01 0.31736E+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 -0.99026E+00 0.64776E+01 -0.53783E+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 0.51464E+01 -0.17190E+01 -0.25409E-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 0.11768E+01 -0.40688E+01 -0.11758E+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 -0.13660E+01 0.80410E+00 0.78818E+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 0.65140E+00 0.51460E-01 0.14053E+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 -0.55838E+00 0.97471E+00 -0.53117E+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 0.81842E-01 -0.12589E+01 -0.12689E+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 0.20542E+00 0.91172E+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 -0.20890E+01 0.66890E+00 -0.52145E-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 -0.86794E+00 -0.13875E+01 0.88850E+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 -0.33742E+00 0.15876E+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 0.26343E+00 0.80075E+00 -0.11661E+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 -0.27630E+01 0.51605E+01 -0.17306E+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 -0.11184E+01 -0.86426E+00 0.12090E+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 0.74787E+00 -0.27979E+01 -0.44232E+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 0.21842E+01 -0.57429E+00 0.17940E+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 0.14357E+01 -0.26273E+01 -0.19101E+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 -0.91528E+00 -0.10233E+01 0.53358E+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 -0.38432E+01 0.38707E+01 -0.39015E+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 0.51370E-01 -0.64449E+01 0.33366E+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 0.35671E+01 0.15119E+01 0.64527E+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 0.35964E+00 0.17600E+01 -0.75752E+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 0.66610E+00 -0.34502E+01 0.94550E-02 6 CT 47 -0.56585E+01 0.34884E+01 0.52693E+01 0.53620E+01 0.18700E-01 0.12500E+01 0.85000E+00 -0.44341E+00 -0.23744E-01 -0.23749E+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 -0.29226E+01 0.40874E+01 -0.28972E+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 0.49464E+00 -0.17351E+01 -0.76614E+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 0.12373E+01 0.18028E+00 -0.12152E+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 0.20549E+01 -0.13770E+01 0.55980E+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 -0.27922E+00 0.78784E+00 0.20076E+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 0.24231E+00 -0.48804E+00 -0.25255E+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 -0.21031E+00 -0.14410E+00 0.73634E+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 -0.25633E+00 0.89520E+00 0.14884E+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 0.33181E+00 -0.14276E+00 -0.53380E+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 -0.92136E+00 0.60006E+00 0.50835E+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 0.33762E+00 -0.15213E+00 -0.49889E+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 0.19949E+01 -0.63052E+01 0.22714E+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 -0.45563E+01 0.10137E+02 -0.37974E+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 -0.32671E+01 0.21498E+01 0.14608E+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 0.14455E+01 0.16110E+01 -0.41931E+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 0.24662E+01 0.10639E+01 0.27670E+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 -0.73497E+00 -0.32407E+01 0.58881E+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 0.10388E+00 0.10266E+01 0.15990E-01 6 CT 113 -0.76099E+01 -0.16989E+01 0.22413E+01 0.51185E+01 0.29500E-01 0.12500E+01 0.85000E+00 -0.59671E+00 0.17625E+00 -0.28685E+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 -0.25816E+00 -0.25655E+00 -0.35707E+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 0.42481E-01 0.58276E+00 0.14239E+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 -0.49422E+00 0.16706E+01 0.67620E+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 0.25742E+00 -0.13625E+01 -0.86197E+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 0.51913E-01 0.17390E+01 0.86044E+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 0.30648E+00 -0.12861E+01 -0.63524E+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 0.56892E-01 0.11245E+01 0.27483E+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 -0.16844E+00 -0.11942E+01 -0.53179E+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 -0.83476E-01 0.14115E+01 0.13650E+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 -0.15151E+00 -0.19362E+01 -0.13328E+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 -0.38914E+00 0.10201E+01 0.14861E+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 0.45698E+00 -0.55489E+00 -0.12351E+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 -0.39658E+00 -0.47532E+01 -0.49184E+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 -0.14603E+01 -0.29592E+01 0.31384E+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 -0.30831E+01 0.11620E+02 -0.26336E+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 0.15395E+01 -0.87560E+01 0.25354E+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 0.20710E+01 0.18446E+01 -0.11787E+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 0.65418E+00 -0.13999E+01 -0.12360E+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 0.88358E+00 0.97507E+00 0.10880E+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 0.27550E+00 0.34788E-01 0.26269E+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 -0.93753E-01 0.11319E+00 0.23941E+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 -0.43963E+00 -0.62004E+00 -0.17959E+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 0.18434E+01 -0.25701E+01 0.18749E+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 0.15633E+01 -0.21001E+01 -0.23196E+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 0.13833E+01 0.70523E+01 -0.53702E+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 -0.28804E+01 -0.94423E+01 0.17831E+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 0.52562E+00 0.65609E-01 -0.27550E+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 -0.68127E+00 -0.13669E+01 -0.35969E+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 0.12305E+00 -0.10184E+01 0.22982E+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 -0.62857E+00 -0.55441E+01 0.22517E+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 0.41741E+01 0.24546E+01 -0.80259E+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 -0.15001E+01 0.27762E+01 0.23140E+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 -0.12217E+01 -0.19711E+01 0.34358E+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 -0.39478E+01 0.17590E+01 0.36239E+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 -0.48295E+00 0.25026E+00 -0.10274E+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 -0.67993E+00 -0.19341E+00 0.42605E+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 0.20699E+00 0.62681E+00 -0.73510E-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 -0.93244E-01 -0.75019E+00 0.10463E+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 -0.14172E+01 -0.44181E+00 -0.12255E+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 -0.18742E+01 -0.73735E+00 -0.10032E+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 -0.18987E+00 -0.16820E+00 -0.26228E+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 -0.30040E+01 0.10428E+01 -0.10580E+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 0.29288E+00 0.52934E+00 -0.49828E+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 -0.27317E+00 0.73812E+00 0.35608E-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 -0.68674E+01 0.21861E+01 0.31516E+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 0.38441E+00 0.69749E+00 0.80660E+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 -0.10257E+01 -0.11421E+01 0.19361E+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 -0.70820E+01 -0.15158E+00 -0.54702E+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 0.72434E+01 -0.10996E+01 0.35646E+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 0.82487E+01 -0.46348E+01 -0.34437E+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 0.78392E+01 0.38960E+01 -0.34712E+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 0.39971E+01 -0.73451E+01 -0.15024E+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 -0.12035E+01 0.68615E+01 -0.40060E+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 -0.13313E+01 0.23085E+01 0.53489E+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 0.35822E+01 -0.11500E+01 -0.45481E+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 -0.53848E+00 -0.94362E+00 0.21204E+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 0.49054E+00 -0.18580E+01 0.15338E+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 -0.16623E+00 0.64866E+00 -0.45670E+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 0.36534E+00 -0.25763E+00 -0.47876E+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 0.20016E+01 0.12652E+01 0.56220E+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 -0.83117E+00 0.26011E+01 0.17836E+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 -0.36413E+00 -0.54522E+00 0.74887E+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 -0.14418E+00 -0.38501E+00 0.46983E+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 -0.12669E+00 -0.77874E+01 0.15311E+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 -0.31372E+01 0.15099E+02 -0.16484E+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 -0.67517E+01 0.22545E+02 0.94422E+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 0.12061E+02 -0.10896E+02 -0.43654E+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 -0.22308E+01 -0.71195E+01 -0.11240E+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 0.46657E+01 -0.45978E+01 -0.18432E+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 -0.56417E+01 0.86691E+01 -0.18435E+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 -0.20387E+01 0.22309E+01 0.20201E+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 -0.62917E+01 -0.63886E-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 -0.42550E+00 0.22107E+01 0.10763E+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 0.10615E+01 0.27777E+00 -0.17709E-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 0.38197E+00 0.46554E+00 0.80837E+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 0.34768E+00 -0.15443E+00 0.52718E+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 -0.67459E-01 -0.87108E+00 0.16154E+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 0.24171E+01 -0.39279E+01 -0.85948E-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 -0.46815E+00 0.13301E+01 -0.48145E+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 -0.16928E+01 0.46988E+01 -0.17132E+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 0.13772E+01 -0.17024E+01 0.59090E+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 0.53041E+00 0.26134E+00 0.94315E+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 -0.85450E+00 -0.15268E+01 0.50126E+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 -0.51762E+01 0.32692E+01 0.12513E+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 -0.13262E+01 -0.13579E-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 0.14044E+01 -0.10039E+01 -0.97021E+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 0.81103E+00 0.66572E-03 0.47256E+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 0.21668E+01 -0.61673E+01 0.59745E+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 -0.36592E+00 0.72212E+01 -0.11312E+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 -0.32527E+01 0.41864E+01 -0.12324E+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 0.22934E+01 -0.13155E+01 0.10781E+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 -0.29052E+00 0.58033E+00 0.11798E+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 -0.61120E-01 -0.80993E+00 0.79836E-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 -0.76816E+00 -0.88716E+00 0.35262E+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 -0.74242E-01 0.14761E+00 0.30491E+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 0.36985E-01 -0.48210E+00 0.63263E+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 -0.21531E+01 -0.96054E+00 0.47610E+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 -0.47146E+00 -0.49680E-01 0.31256E+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 -0.22635E+00 -0.24389E+00 0.49784E+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 -0.21505E+01 -0.48317E+01 0.16806E+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 0.58309E+00 0.39222E+01 -0.14542E+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 0.36185E+01 0.46509E+01 -0.16837E+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 0.36783E+01 -0.27056E+01 0.14101E+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 -0.42985E+01 0.66581E+00 0.56765E-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 -0.23093E+01 0.32235E+01 0.30073E+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 0.65447E+00 -0.29918E+01 -0.43545E+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 0.24742E+00 0.48886E+00 0.15651E+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 0.86190E+00 -0.22465E+00 0.39563E-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 0.91659E+00 0.29763E+01 0.11819E+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 0.17976E+00 0.74238E+00 0.37555E+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 0.26469E+00 0.81115E+00 0.10548E+00 1 HC 217 0.38616E+01 -0.66757E+01 0.59948E+01 0.29425E+01 0.79940E+00 0.18750E+01 0.72000E+00 0.14894E+02 -0.58518E+01 -0.85871E-01 6 C 218 0.49416E+01 -0.64857E+01 0.66048E+01 0.19251E+01 -0.80140E+00 0.14800E+01 0.85000E+00 -0.15562E+02 0.76799E+01 -0.45665E-01 8 O2 219 0.32316E+01 -0.57157E+01 0.55248E+01 0.30718E+01 -0.80140E+00 0.14800E+01 0.85000E+00 -0.92099E+01 0.12892E+02 0.34901E+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 0.35784E+01 -0.90721E+00 -0.75776E+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 -0.51565E+01 0.60185E+00 0.68811E+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 -0.30375E+01 -0.31161E+01 0.33783E+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 0.24119E+01 0.20244E+01 -0.50194E+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 -0.74570E+00 0.76369E+00 0.91168E+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 0.73942E-01 0.34409E+00 -0.50031E+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 0.29894E+00 0.85975E+00 -0.93379E+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 0.27183E+01 0.24781E+01 -0.47386E+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 -0.39111E+01 0.55962E+00 0.71737E+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 -0.11889E+01 -0.13072E+01 0.17313E+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 0.15413E+01 -0.13810E+01 -0.22971E+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 0.45311E+00 -0.32851E+00 0.18689E+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 0.18338E+00 -0.10346E+00 -0.14837E+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 -0.74056E-01 -0.31462E+00 -0.25061E+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 -0.51440E+00 -0.11245E+01 -0.59715E+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 -0.37383E-02 -0.18204E+00 -0.70895E-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 0.38823E+00 -0.95927E+00 0.56891E+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 0.16248E+00 -0.65701E-01 -0.10848E+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 -0.49699E-01 -0.90836E+00 0.23918E+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 0.15304E+01 -0.90493E+00 0.65424E+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 -0.23983E+00 -0.42851E+00 -0.20290E+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 0.53990E+00 0.20711E-01 -0.55758E+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 0.62260E+00 -0.40286E+01 0.76295E+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 -0.20767E+00 0.14284E+01 -0.79489E+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 -0.71111E+00 0.70534E+01 -0.60053E+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 0.42389E+01 -0.11658E+02 0.69317E+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 -0.12867E+01 0.51494E+01 -0.39021E+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 -0.27997E+01 0.82490E+01 -0.24320E+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 0.23986E+01 -0.60431E+01 0.65575E+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 -0.21978E+01 0.13321E+01 -0.56620E+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 -0.30166E+01 0.69901E+01 -0.19499E+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 0.34703E+01 -0.12065E+01 -0.18604E+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 -0.26151E+01 0.13801E+01 0.17560E+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 -0.20766E+01 0.75491E+00 0.77142E+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 -0.22994E+01 -0.35276E+01 -0.10097E+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 -0.69807E+00 0.46948E+00 -0.12799E+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 0.48729E+00 -0.14356E+00 -0.23523E+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 0.97821E+00 -0.10985E+01 0.81195E-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 -0.21791E+00 -0.50219E+00 0.53748E+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 -0.20379E+01 -0.34524E+00 -0.11206E+00 6 CT 75 -0.23467E+01 -0.13681E+02 -0.25505E+01 0.20729E+01 0.64200E-01 0.12500E+01 0.85000E+00 0.16320E+00 0.39563E+00 0.14674E+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 -0.31000E+00 0.26560E+00 0.20039E+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 0.31124E+00 0.14474E+00 -0.37227E+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 0.13259E+01 0.23340E+01 -0.34894E+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 -0.41335E-01 0.18262E+01 0.54553E+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 0.22742E+01 -0.22112E+01 -0.54639E+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 -0.74851E+00 0.35758E+01 -0.20432E+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 -0.18484E+01 0.19628E+01 0.92403E+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 0.12134E+01 -0.11015E+01 -0.10532E+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 0.25263E+00 0.27885E+00 0.63410E-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 0.66223E+00 -0.87435E+00 -0.75657E+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 -0.12457E+01 0.68443E+00 -0.64174E-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 0.15083E+00 -0.80979E+00 0.30796E+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 -0.10381E-01 -0.34958E+00 0.14333E+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 0.96937E+00 -0.18705E+01 -0.34339E-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 0.36203E+00 0.88157E-01 -0.70571E-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 -0.18929E+01 0.46924E+01 -0.22351E+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 -0.96841E+00 -0.17434E+01 -0.20723E+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 0.17566E+01 -0.22696E+01 0.55150E+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 0.55985E+00 -0.16070E+00 0.10140E+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 -0.87006E+00 0.62959E+01 0.14744E+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 -0.76455E+00 -0.22024E+01 -0.62798E+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 0.55744E+00 -0.84677E+00 -0.17445E+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 0.10247E+01 -0.27801E+01 0.23372E-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 0.22782E+01 -0.30692E+01 0.56834E+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 -0.17516E+01 0.55975E+01 -0.60619E+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 -0.19585E+01 0.81330E+00 -0.15162E+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 0.93473E+00 -0.58319E+00 0.74413E+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 -0.11136E+01 -0.42160E+00 0.42036E+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 0.52698E+00 -0.80403E+00 0.14117E+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 0.12376E+01 -0.72942E+00 0.28079E+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 0.28555E+00 -0.19210E+00 0.45967E+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 0.34195E+00 -0.22530E+00 0.37519E+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 -0.30660E+00 -0.60199E+01 -0.10147E+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 -0.36876E+00 0.66745E+01 0.74439E+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 -0.16008E+01 -0.39918E+01 0.23828E+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 0.12225E+01 0.49595E+01 -0.41198E+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 -0.46884E+00 0.52586E+01 -0.18501E+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 0.27991E+01 -0.25027E+01 0.11863E+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 -0.18089E+01 -0.20548E+01 0.20015E+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 0.65676E-01 -0.27492E+01 0.31627E+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 0.29580E+01 -0.52343E+01 -0.56586E+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 0.80793E+00 -0.86967E+00 -0.39457E+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 0.86331E+00 -0.15974E+01 -0.34218E+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 -0.36019E+01 -0.12150E+02 -0.33572E+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 0.27217E+01 0.10580E+02 0.78931E+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 0.20247E+01 0.16358E+02 0.36981E+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 -0.14813E+01 -0.73853E+01 0.13346E+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 0.28533E+01 0.91412E+01 -0.80236E+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 -0.14337E+01 0.18729E+01 0.82885E+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 0.14336E+01 -0.25473E+01 -0.58309E+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 -0.12949E+01 0.10471E+00 0.18298E+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 -0.67310E-01 -0.16234E+01 -0.84728E+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 -0.58933E+00 0.48233E+00 0.86384E-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 -0.19307E+00 -0.55402E+00 -0.42970E+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 -0.14381E+00 -0.44770E+00 -0.19170E-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 -0.19887E+00 -0.16047E-01 0.18904E+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 -0.24596E+00 0.17088E+01 0.86545E+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 0.30758E+00 -0.20879E+01 -0.35386E+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 -0.10646E+01 0.18504E+01 0.30449E+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 0.52264E+00 -0.13144E+01 -0.54274E+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 0.25695E+01 -0.20400E+01 -0.33513E+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 -0.69273E+01 0.39836E+01 0.26046E+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 0.57837E+01 -0.23750E+01 -0.35178E+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 -0.24856E+01 0.21678E+01 0.25052E+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 0.23211E+01 -0.15384E+01 -0.14552E+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 -0.16910E+01 0.20596E+01 0.24528E+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 0.23643E+01 -0.23141E+01 -0.16285E+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 0.70926E+00 -0.53367E+01 -0.18036E+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 0.10790E+01 0.40671E+01 0.27770E+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 -0.92317E+00 0.33550E+01 0.12201E+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 0.46628E+00 -0.24710E+01 0.25257E+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 -0.39397E+00 0.76640E+00 -0.67588E+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 -0.89894E+00 0.24360E+00 0.47153E+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 -0.21581E+00 0.48301E+00 -0.14497E+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 -0.20370E+00 0.90867E-01 -0.74081E+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 0.28669E+00 0.28749E+00 -0.50472E+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 -0.53120E+01 0.22738E+01 -0.69250E+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 0.70156E+01 -0.33935E+01 -0.17112E+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 0.50967E+01 -0.63119E+01 -0.94190E+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 -0.33704E+01 0.50419E+01 0.64537E+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 -0.58985E+00 0.42383E+01 0.82803E+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 0.53652E+00 -0.32119E+01 -0.32538E+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 0.53110E+01 0.17044E+01 -0.16517E-01 8 O 224 -0.95884E+01 -0.58457E+01 -0.30952E+01 0.66716E+01 -0.41570E+00 0.17063E+01 0.79000E+00 -0.14773E+01 0.24759E+01 -0.36890E-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 -0.10188E+01 0.11129E+00 0.41377E+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 -0.14538E+01 0.13524E-02 0.89890E+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 -0.33943E+00 -0.13701E+01 -0.67439E+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 0.61212E+00 -0.13288E+00 -0.88599E+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 -0.10309E+00 0.57911E-01 -0.32542E+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 0.18998E+00 0.32863E+01 -0.56174E+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 -0.16237E+01 -0.13252E+01 0.16026E+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 0.16237E+00 -0.19859E+01 -0.65008E+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 -0.61246E+00 -0.71276E+00 0.12702E+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 0.26822E+00 0.54777E+00 0.23876E+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 0.15423E+00 -0.16365E+00 -0.11919E+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 0.11141E+00 -0.48110E+00 -0.15574E+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 -0.17621E+00 0.51784E+00 0.83815E-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 -0.15053E+00 -0.69484E-01 -0.25746E+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 -0.22333E+00 -0.44558E+00 -0.46320E+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 -0.15053E+00 -0.72018E-01 -0.26333E+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 0.35858E+00 -0.85428E+00 0.79906E+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 -0.41616E+00 0.16080E+01 -0.21787E+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 -0.20433E+01 0.23353E+01 0.41723E+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 0.27427E+01 -0.27411E+01 -0.15181E+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 -0.10028E+01 -0.83038E+00 0.97210E+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 -0.41224E+00 0.78766E+00 0.11454E+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 -0.49705E+00 -0.21692E+00 -0.15119E+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 0.76427E-02 -0.41805E+00 -0.42630E+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 0.33011E+00 -0.60874E-01 -0.29229E+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 -0.64742E+00 0.58402E+00 -0.16090E+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 -0.51422E+00 -0.10013E+00 -0.18323E+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 -0.30830E+00 0.42537E+00 0.25168E+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 -0.82016E+01 -0.34952E+01 0.42080E+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 0.96363E+01 0.51399E+01 -0.53914E+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 0.53794E+01 0.78380E+01 -0.15061E+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 -0.25576E+01 -0.37685E+01 0.10356E+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 0.12335E+01 -0.51578E+01 0.10867E+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 0.93365E+00 0.10305E+01 -0.18352E+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 0.66565E+00 0.27096E+00 0.25155E+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 -0.13604E+01 -0.24142E+01 -0.34044E+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 0.33551E+01 0.70192E+01 0.43121E+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 -0.20551E+01 -0.26036E+01 -0.61399E+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 -0.27498E+01 0.15667E+01 -0.80684E+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 -0.24299E-01 -0.15076E+00 0.10408E+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 0.16910E+00 0.10159E+01 0.66885E+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 -0.17981E+00 0.22795E+00 0.42904E+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 -0.34847E+00 0.31787E+00 -0.38170E+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 -0.26854E+00 0.34566E+00 -0.11762E+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 0.24407E-01 0.69866E-01 0.33110E+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 -0.27965E+01 -0.50984E+00 -0.79459E+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 -0.28356E+00 0.97614E+00 0.74668E+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 0.46652E+00 0.13333E+01 0.41315E+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 -0.63373E+01 0.34842E+01 0.11801E+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 0.48360E+00 0.20903E+01 0.23160E+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 0.35622E+00 0.10923E+01 0.10523E+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 -0.74244E+01 -0.21951E+01 -0.11199E+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 0.63671E+01 0.24878E+01 0.18922E+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 0.66238E+01 -0.12537E+01 0.31728E+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 0.87980E+01 0.21577E+01 -0.40923E+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 0.26253E+01 0.26815E+01 -0.14552E+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 0.28088E+01 -0.64454E+01 -0.91308E+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 -0.10911E+01 -0.19328E+01 0.16440E+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 -0.26986E+01 0.35368E+00 -0.37774E+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 -0.12649E+01 -0.25930E+00 0.12520E+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 -0.69735E+00 -0.19638E+00 -0.58576E-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 -0.12509E+01 -0.59433E+00 -0.13254E+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 0.29306E-01 0.21145E-01 0.84499E+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 -0.18242E+00 -0.62399E+00 -0.10623E+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 -0.26437E+01 -0.22994E+01 -0.44765E+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 -0.73485E+00 -0.54307E+00 -0.19016E+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 -0.34496E-01 -0.56280E+00 -0.55698E+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 -0.55786E+01 0.11146E+01 -0.10826E+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 0.56846E+01 -0.50669E+01 0.94543E+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 0.34339E+01 -0.26484E+01 0.12538E+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 -0.26396E+01 0.16494E+00 -0.35943E+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 0.50775E+01 -0.34419E+01 0.35887E+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 -0.10556E+00 0.16215E+01 0.19918E+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 -0.50862E+00 0.61009E+00 -0.18216E+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 -0.53058E+00 0.69549E+00 -0.75258E-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 -0.91898E-01 0.11729E+00 -0.12992E+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 -0.68735E+00 -0.18323E+01 -0.18179E+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 -0.14880E+00 -0.29297E+00 -0.59883E+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 -0.48830E+00 0.28671E-01 -0.16528E+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 0.25128E+00 -0.13496E+01 0.79332E+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 0.87621E+00 0.53327E+00 -0.49972E+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 -0.39226E-01 -0.20041E+01 -0.49182E+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 0.12780E+01 0.19415E+01 0.52282E+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 -0.15868E+01 0.28788E+01 0.49501E+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 0.35380E+01 -0.11651E+01 -0.40523E+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 -0.16970E+01 0.50249E+00 -0.10313E+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 -0.10395E+01 -0.47183E+00 -0.80693E+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 0.16272E+01 -0.47205E+01 -0.48843E+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 0.30766E+00 -0.27450E+00 0.32555E-01 1 H1 72 -0.65779E+01 0.63252E+01 -0.26345E+01 0.33454E+01 -0.24380E+00 0.19000E+01 0.72000E+00 -0.22669E+01 0.37571E+01 0.27613E+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 0.57132E+00 -0.16337E+01 -0.10724E+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 -0.65613E+00 -0.92773E+00 -0.59459E+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 -0.38618E+00 -0.10145E+01 -0.19574E+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 -0.11318E+01 0.11836E+02 0.10945E+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 0.20529E+01 -0.10522E+02 -0.61720E+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 0.70032E+01 -0.41744E+01 -0.54250E+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 -0.33273E+01 0.49448E+01 0.72100E+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 -0.40089E+01 0.24568E+01 0.26746E+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 -0.27838E+01 -0.32629E+01 0.12088E+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 -0.15477E+01 -0.30317E+01 -0.23476E+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 0.14450E+01 -0.10304E+01 -0.26982E+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 -0.29611E+00 0.50403E+00 0.19738E+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 -0.25656E+00 0.13314E+01 -0.10330E+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 -0.57738E+00 -0.65746E+00 0.25173E+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 0.85259E+00 -0.23935E+01 0.24968E-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 0.59299E+00 0.21433E-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 0.89403E+00 0.58774E+00 0.16008E+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 0.19325E+00 0.93598E+00 0.87811E+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 0.43041E+00 0.38859E+00 -0.17834E+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 -0.16689E+01 -0.11854E+01 -0.52559E-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 -0.33170E+01 0.25259E-01 0.97399E+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 0.28992E+00 0.35774E+00 0.89799E+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 0.12080E+01 -0.13488E+01 0.26242E+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 0.46268E+00 0.19590E+00 -0.16138E+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 0.61066E+01 -0.65694E+01 -0.49139E+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 -0.14137E+01 0.11864E+02 0.12695E+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 -0.31187E+01 0.36323E+01 0.37184E+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 0.39039E+01 0.34353E+01 -0.32994E+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 -0.60906E+01 0.12725E+01 0.41588E+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 0.90424E+00 -0.34590E+01 0.26107E+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 -0.21121E+00 0.17577E+01 -0.10707E+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 0.11066E+01 -0.21331E+01 -0.20972E+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 0.20764E+01 -0.71689E-01 -0.13990E+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 0.66940E+00 0.35022E+01 0.92970E-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 -0.19043E+01 0.50215E+01 -0.53909E+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 -0.62739E+00 -0.10785E+02 -0.76205E+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 0.12029E+01 -0.31654E+00 0.56274E+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 0.23747E+01 -0.41072E+01 0.13488E+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 -0.21874E+01 0.24685E+01 -0.63440E+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 0.56430E+01 -0.31046E+01 0.17406E+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 -0.43118E+01 0.30835E+01 -0.12392E+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 0.25743E+01 -0.52263E+00 -0.80625E+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 0.47845E+01 -0.40841E+01 -0.39312E+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 -0.42814E+01 -0.17788E+01 0.64814E+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 -0.20462E+01 0.61110E+01 -0.25054E+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 0.34537E+01 -0.55460E+01 0.17182E+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 -0.16029E+01 0.14583E+01 -0.40159E+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 0.26502E+01 0.21524E+01 -0.17175E+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 -0.27453E+01 0.45885E+00 -0.26359E+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 0.24619E+00 -0.69753E+00 0.10181E+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 0.37351E+00 0.37914E+00 0.78786E+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 0.49802E-01 -0.36923E+01 0.73857E+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 0.19098E+00 0.10006E+01 0.10456E+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 -0.14277E+01 -0.68719E+00 0.16201E+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 -0.10635E+01 -0.10120E+01 -0.43990E+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 0.64683E+00 0.17614E+01 0.17701E+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 0.11756E+01 -0.24149E+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 -0.85120E+00 0.33344E+01 -0.12356E+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 -0.71555E+00 -0.31669E+00 -0.76774E+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 0.38930E+00 -0.20911E+01 0.42461E+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 0.68322E+00 0.47011E+00 0.14081E+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 0.77701E+01 -0.73993E+01 -0.14856E+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 -0.36486E+01 0.58620E+01 0.49538E+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 -0.52638E+01 0.34091E+01 0.46804E+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 0.40638E+01 0.55280E+01 -0.23339E+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 -0.40576E+01 0.66096E+00 -0.31171E+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 0.36414E+00 -0.16451E+01 -0.21340E+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 0.39915E+01 0.39745E+00 -0.19814E+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 -0.27875E+00 -0.10662E+01 0.16129E+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 -0.27602E+01 -0.13847E+01 0.21698E+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 0.11052E+01 -0.11963E+01 -0.39903E+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 0.83375E+00 -0.59232E+00 -0.71129E-01 1 HC 24 0.48066E+00 0.68477E+01 0.98103E+01 0.25775E+01 0.79100E-01 0.12500E+01 0.85000E+00 0.50319E+00 0.31032E+00 -0.10550E+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 -0.56031E+01 0.41602E-01 0.19750E+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 0.14091E+01 0.41794E+00 -0.84603E+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 0.61550E+00 0.69128E+00 0.50469E+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 0.86350E+00 -0.40443E+00 0.75015E-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 0.37618E+01 -0.40372E+00 -0.98160E+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 -0.26362E+01 -0.47089E+01 0.32604E+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 -0.26414E+01 0.75027E+01 0.23084E+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 0.37233E+01 -0.55178E+01 0.84638E-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 -0.66160E+00 0.31499E+01 0.38583E-02 6 CT 28 0.41091E+01 0.57129E+01 0.76689E+01 0.11712E+02 0.92200E-01 0.12500E+01 0.85000E+00 0.16545E+01 0.25890E+01 -0.93393E-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 -0.16806E+01 0.89792E+00 0.85085E+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 -0.25828E+00 -0.55529E+00 0.17922E+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 0.28246E+00 -0.70933E+00 0.70314E+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 -0.11913E+00 -0.41070E+01 -0.17642E+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 0.12582E+01 -0.66342E+00 0.29690E+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 -0.29652E+01 0.72616E+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 -0.82583E-01 0.44502E+00 0.15730E+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 0.23950E+01 -0.20868E+01 0.10913E+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 0.16238E+01 0.21590E+01 -0.91132E+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 -0.12756E+01 0.28323E+01 -0.68957E+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 0.21834E+00 -0.18034E+00 0.40184E+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 0.53866E-02 -0.61969E+00 -0.47707E+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 0.13428E+01 -0.51607E+00 0.30036E+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 0.65538E+01 -0.21421E+01 -0.66382E+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 -0.32026E+01 -0.26910E+01 -0.16969E+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 -0.42596E+01 0.12908E+01 0.22350E+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 0.24453E+01 0.19807E+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 -0.58448E+01 0.69868E+00 -0.19194E+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 0.16995E+01 -0.22116E+00 -0.19982E+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 -0.72411E+00 0.83177E+00 -0.35204E+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 0.20604E+01 -0.11661E+01 0.50633E-02 1 HC 294 0.34633E+01 0.40333E+01 0.12468E+02 0.25072E+01 0.32700E-01 0.12500E+01 0.85000E+00 0.85954E+00 0.57785E+00 -0.44214E-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 -0.29004E+00 -0.64384E+00 -0.49200E-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 0.36516E+00 0.95174E-01 -0.81398E-01 1 HC 296 0.64443E+01 0.35421E+01 0.12497E+02 0.56581E+01 0.28500E-01 0.12500E+01 0.85000E+00 0.24349E+00 -0.18451E-01 -0.12232E+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 -0.11076E+01 -0.19168E+01 -0.28324E+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 0.66494E+00 -0.10092E+01 -0.17452E+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 0.60995E-01 -0.94475E-01 -0.99448E+00 1 H1 298 0.47314E+01 0.14442E+01 0.11375E+02 0.47175E+01 -0.52950E+00 0.17063E+01 0.79000E+00 -0.60244E+01 -0.18670E+01 0.15578E+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 0.23661E+01 -0.11605E+01 0.51129E+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 0.13102E+02 0.18279E+01 -0.46660E+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 -0.13025E+02 -0.41168E+01 0.52563E+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 0.53623E+01 0.17901E+01 -0.82717E+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 0.73550E+01 0.39178E+01 -0.14089E+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 -0.14093E+02 -0.42692E+01 0.93274E+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 0.48199E+01 -0.11167E+01 0.25936E+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 0.94712E+01 0.66636E+01 0.10582E-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 0.54578E+01 0.20337E+00 -0.11547E+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 -0.13187E+00 -0.26432E+01 0.37333E+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 -0.32344E+01 0.40578E+01 0.21227E+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 0.49539E+01 -0.27782E+01 -0.52457E+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 -0.83150E+00 0.10054E+01 0.63742E+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 0.88465E-01 0.11635E+01 0.76264E+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 -0.10215E+01 -0.82160E+00 0.15067E+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 -0.86611E-01 -0.28136E+00 0.25292E+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 0.38053E+00 -0.52501E+00 0.22917E+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 0.60931E+00 -0.17709E+01 0.85348E+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 0.18923E+00 -0.32301E+00 -0.23410E+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 -0.25605E+01 0.11288E+01 -0.26599E+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 0.14900E+00 -0.14001E+01 0.13495E+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 0.18272E+01 -0.68775E+00 0.15919E+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 0.46256E+00 0.60399E+00 0.48202E+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 -0.22813E+01 -0.17766E-01 -0.19963E+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 0.49216E+00 0.25165E+00 0.57804E+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 0.41175E+00 0.20026E+00 0.48738E+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 0.69489E+00 0.24493E+00 0.50992E+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 0.29802E+01 0.10933E+01 0.10318E+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 -0.38699E-01 -0.28312E+01 -0.37288E+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 0.20609E+00 -0.16658E+01 -0.87515E+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 -0.28358E+01 0.57312E+00 0.37938E+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 -0.64994E+00 -0.59660E+00 -0.11507E+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 0.13692E+01 0.23685E+01 -0.15815E+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 -0.38014E+00 0.10550E+01 -0.14231E+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 -0.29035E+00 0.93039E+00 0.23610E+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 0.22453E+00 -0.90423E-01 -0.25059E-01 1 HC 294 0.11301E+02 0.26345E+01 0.15636E+02 0.28386E+01 0.39000E-01 0.19000E+01 0.72000E+00 -0.18743E+00 0.39233E+00 -0.47869E+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 -0.28869E-01 0.37956E+00 -0.29601E+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 -0.15695E+00 0.34966E+00 -0.70587E-01 1 HC 296 0.11591E+02 0.12736E+01 0.15104E+02 0.27032E+01 0.48600E-01 0.19000E+01 0.72000E+00 0.13646E+01 -0.51011E+00 -0.45915E+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 0.45730E+00 0.27493E+00 -0.13325E+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 0.10076E+00 -0.28022E-01 -0.64459E+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 0.53896E+01 -0.22843E+01 0.50459E+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 -0.41018E+01 0.19624E+01 -0.49220E+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 -0.75842E+01 0.61384E+00 -0.52635E+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 0.12878E+02 0.22123E+01 0.11761E+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 -0.37273E+01 -0.30548E+01 -0.12808E+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 -0.87932E+01 -0.14653E+01 0.22491E+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 0.72441E+01 -0.84474E+00 0.26258E+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 -0.26478E+01 0.14776E+01 -0.49466E+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 -0.48568E+01 -0.43401E+00 0.23184E+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 0.20236E+01 0.66551E+01 -0.41706E+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 -0.60115E+01 -0.66755E+01 0.77587E+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 -0.20872E+01 -0.41156E+01 0.13985E+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 0.33874E+01 0.26232E+01 -0.24851E+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 -0.10690E+01 -0.49981E+00 -0.10502E+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 -0.36265E+00 0.12569E+01 -0.50995E+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 -0.44191E+00 0.22247E+00 -0.88873E+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 -0.99636E+00 0.81895E+01 -0.32133E+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 0.31544E-01 -0.70838E+01 0.16776E+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 0.14943E+01 -0.55455E+01 -0.17728E+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 -0.14872E+01 0.68861E+01 0.38375E+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 -0.72930E-03 -0.12197E+01 0.10160E-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 -0.77683E+00 -0.42385E+00 0.21750E+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 -0.20983E+00 0.74749E+00 0.28704E+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 -0.39119E+01 0.50429E+01 0.14782E+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 0.31496E+01 -0.75590E+01 -0.14096E+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 0.17405E+01 -0.35167E+01 -0.11594E+02 8 O2 505