REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pe4_1_C DATA FIRST_RESID 336 DATA SEQUENCE AVRLYRKALE VFPEFAAAHS NLASVLQQQG KLQEALMHYK EAIRISPTFA DATA SEQUENCE DAYSNMGNTL KEMQDVQGAL QCYTRAIQIN PAFADAHSNL ASIHKDSGNI DATA SEQUENCE PEAIASYRTA LKLKPDFPDA YCNLAHCLQI VCDWTDYDER MKKLVSIVAD DATA SEQUENCE QLEKNRLPSV HPHHSMLYPL SHGFRKAIAE RHGNLCLDKI NVLHKPPYEH DATA SEQUENCE PKDLKLSDGR LRVGYVSSDF GNHPTSHLMQ SIPGMHNPDK FEVFCYALSP DATA SEQUENCE DDGTNFRVKV MAEANHFIDL SQIPCNGKAA DRIHQDGIHI LVNMNGYTKG DATA SEQUENCE ARNELFALRP APIQAMWLGY PGTSGALFMD YIITDQETSP AEVAEQYSEK DATA SEQUENCE LAYMPHTFFI GDHANMFPHL KKKAVIDFKX XXXIYDNRIV LNGIDLKAFL DATA SEQUENCE DSLPDVKIVK MXXXXXXXXX XXXXXXLNMP VIPMNTIAEA VIEMINRGQI DATA SEQUENCE QITINGFSIS NGLATTQINN KAATGEEVPR TIIVTTRSQY GLPEDAIVYC DATA SEQUENCE NFNQLYKIDP STLQMWANIL KRVPNSVLWL LRFPAVGEPN IQQYAQNMGL DATA SEQUENCE PQNRIIFSPV APKEEHVRRG QLADVCLDTP LCNGHTTGMD VLWAGTPMVT DATA SEQUENCE MPGETLASRV AASQLTCLGC LELIAKNRQE YEDIAVKLGT DLEYLKKVRG DATA SEQUENCE KVWKQRISSP LFNTKQYTME LERLYLQMWE HYAAGNKPDH MIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 336 A HA 0.000 nan 4.320 nan 0.000 0.244 336 A C 0.000 177.498 177.584 -0.143 0.000 1.274 336 A CA 0.000 51.925 52.037 -0.187 0.000 0.836 336 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 337 V N 1.837 121.773 119.914 0.036 0.000 2.287 337 V HA -0.237 3.894 4.120 0.018 0.000 0.248 337 V C 2.534 178.646 176.094 0.030 0.000 1.053 337 V CA 2.632 64.990 62.300 0.097 0.000 1.027 337 V CB -0.810 31.040 31.823 0.046 0.000 0.646 337 V HN 0.616 nan 8.190 nan 0.000 0.447 338 R N -0.377 120.115 120.500 -0.014 0.000 2.105 338 R HA -0.147 4.203 4.340 0.018 0.000 0.239 338 R C 2.194 178.469 176.300 -0.042 0.000 1.135 338 R CA 1.593 57.680 56.100 -0.022 0.000 0.967 338 R CB -0.200 30.083 30.300 -0.028 0.000 0.861 338 R HN 0.472 nan 8.270 nan 0.000 0.442 339 L N -0.911 120.247 121.223 -0.109 0.000 2.131 339 L HA -0.098 4.252 4.340 0.018 0.000 0.206 339 L C 2.064 178.851 176.870 -0.137 0.000 1.087 339 L CA 0.725 55.473 54.840 -0.153 0.000 0.767 339 L CB -0.463 41.449 42.059 -0.246 0.000 0.917 339 L HN 0.151 nan 8.230 nan 0.000 0.441 340 Y N 0.546 120.794 120.300 -0.085 0.000 2.165 340 Y HA -0.215 4.346 4.550 0.018 0.000 0.286 340 Y C 2.777 178.601 175.900 -0.127 0.000 1.155 340 Y CA 1.188 59.206 58.100 -0.137 0.000 1.164 340 Y CB -0.499 37.841 38.460 -0.200 0.000 0.978 340 Y HN 0.037 nan 8.280 nan 0.000 0.513 341 R N -0.248 120.288 120.500 0.059 0.000 2.096 341 R HA -0.174 4.176 4.340 0.018 0.000 0.235 341 R C 2.176 178.494 176.300 0.031 0.000 1.127 341 R CA 1.472 57.588 56.100 0.026 0.000 0.968 341 R CB -0.272 30.045 30.300 0.028 0.000 0.861 341 R HN 0.085 nan 8.270 nan 0.000 0.440 342 K N 1.166 121.581 120.400 0.025 0.000 2.097 342 K HA -0.087 4.244 4.320 0.018 0.000 0.206 342 K C 1.871 178.510 176.600 0.066 0.000 1.049 342 K CA 1.602 57.909 56.287 0.033 0.000 0.933 342 K CB -0.333 32.175 32.500 0.013 0.000 0.717 342 K HN 0.164 nan 8.250 nan 0.000 0.442 343 A N 0.535 123.404 122.820 0.082 0.000 1.902 343 A HA -0.113 4.218 4.320 0.018 0.000 0.217 343 A C 2.189 179.885 177.584 0.186 0.000 1.181 343 A CA 1.642 53.780 52.037 0.169 0.000 0.623 343 A CB -0.680 18.437 19.000 0.196 0.000 0.818 343 A HN 0.313 nan 8.150 nan 0.000 0.443 344 L N -0.944 120.323 121.223 0.073 0.000 2.093 344 L HA -0.181 4.170 4.340 0.018 0.000 0.208 344 L C 2.637 179.550 176.870 0.072 0.000 1.085 344 L CA 1.697 56.548 54.840 0.019 0.000 0.755 344 L CB -0.549 41.457 42.059 -0.088 0.000 0.904 344 L HN 0.585 nan 8.230 nan 0.000 0.435 345 E N 0.257 120.501 120.200 0.073 0.000 2.085 345 E HA -0.202 4.158 4.350 0.018 0.000 0.194 345 E C 2.207 178.865 176.600 0.098 0.000 0.994 345 E CA 1.458 57.903 56.400 0.074 0.000 0.801 345 E CB 0.160 29.894 29.700 0.057 0.000 0.743 345 E HN 0.262 nan 8.360 nan 0.000 0.453 346 V N 0.178 120.167 119.914 0.124 0.000 2.379 346 V HA -0.109 4.022 4.120 0.018 0.000 0.245 346 V C 0.714 176.951 176.094 0.239 0.000 1.044 346 V CA 1.169 63.556 62.300 0.144 0.000 1.036 346 V CB -0.114 31.788 31.823 0.133 0.000 0.664 346 V HN 0.293 nan 8.190 nan 0.000 0.453 347 F N 0.795 120.785 119.950 0.067 0.000 2.959 347 F HA 0.515 5.052 4.527 0.018 0.000 0.379 347 F C -2.523 173.351 175.800 0.123 0.000 1.215 347 F CA -3.091 54.945 58.000 0.061 0.000 1.190 347 F CB 1.475 40.473 39.000 -0.003 0.000 1.574 347 F HN 0.010 nan 8.300 nan 0.000 0.575 348 P HA -0.112 nan 4.420 nan 0.000 0.219 348 P C 0.245 177.461 177.300 -0.141 0.000 1.146 348 P CA 1.360 64.432 63.100 -0.046 0.000 0.808 348 P CB 0.293 32.011 31.700 0.030 0.000 0.779 349 E N -0.660 119.246 120.200 -0.490 0.000 2.364 349 E HA 0.110 4.471 4.350 0.018 0.000 0.270 349 E C -0.535 175.734 176.600 -0.552 0.000 1.398 349 E CA -0.341 55.827 56.400 -0.386 0.000 1.721 349 E CB -0.597 28.964 29.700 -0.232 0.000 1.525 349 E HN 0.154 nan 8.360 nan 0.000 0.446 350 F N 1.443 121.064 119.950 -0.547 0.000 2.309 350 F HA 0.377 4.915 4.527 0.018 0.000 0.366 350 F C 1.146 176.952 175.800 0.010 0.000 1.104 350 F CA -1.731 56.084 58.000 -0.308 0.000 1.179 350 F CB 0.374 39.243 39.000 -0.219 0.000 1.437 350 F HN 0.119 nan 8.300 nan 0.000 0.528 351 A N 4.678 127.743 122.820 0.407 0.000 1.908 351 A HA -0.084 4.247 4.320 0.018 0.000 0.218 351 A C 2.288 180.014 177.584 0.236 0.000 1.181 351 A CA 1.963 54.185 52.037 0.307 0.000 0.627 351 A CB -0.852 18.286 19.000 0.231 0.000 0.818 351 A HN 0.759 nan 8.150 nan 0.000 0.445 352 A N -0.453 122.431 122.820 0.107 0.000 1.929 352 A HA 0.260 4.591 4.320 0.018 0.000 0.216 352 A C 2.475 179.812 177.584 -0.412 0.000 1.176 352 A CA 1.786 53.773 52.037 -0.084 0.000 0.628 352 A CB -0.896 18.101 19.000 -0.006 0.000 0.816 352 A HN 1.025 nan 8.150 nan 0.000 0.444 353 A N -1.066 121.191 122.820 -0.939 0.000 1.902 353 A HA -0.184 4.147 4.320 0.018 0.000 0.217 353 A C 2.092 179.359 177.584 -0.529 0.000 1.181 353 A CA 1.598 53.179 52.037 -0.760 0.000 0.623 353 A CB -0.881 17.623 19.000 -0.827 0.000 0.818 353 A HN 0.631 nan 8.150 nan 0.000 0.443 354 H N -0.706 118.197 119.070 -0.278 0.000 2.326 354 H HA -0.083 4.483 4.556 0.017 0.000 0.301 354 H C 2.667 177.833 175.328 -0.270 0.000 1.081 354 H CA 1.709 57.651 56.048 -0.176 0.000 1.334 354 H CB -0.432 29.322 29.762 -0.013 0.000 1.385 354 H HN 0.552 nan 8.280 nan 0.000 0.504 355 S N 0.365 116.038 115.700 -0.045 0.000 2.399 355 S HA -0.116 4.364 4.470 0.018 0.000 0.231 355 S C 1.878 176.339 174.600 -0.232 0.000 1.022 355 S CA 1.002 59.148 58.200 -0.091 0.000 0.983 355 S CB 0.064 63.329 63.200 0.109 0.000 0.803 355 S HN 0.368 nan 8.310 nan 0.000 0.480 356 N N 1.304 119.795 118.700 -0.348 0.000 2.135 356 N HA -0.012 4.738 4.740 0.018 0.000 0.186 356 N C 1.649 176.689 175.510 -0.783 0.000 1.027 356 N CA 1.064 53.803 53.050 -0.517 0.000 0.849 356 N CB -0.794 37.310 38.487 -0.637 0.000 1.002 356 N HN 0.358 nan 8.380 nan 0.000 0.425 357 L N 1.329 121.954 121.223 -0.996 0.000 2.083 357 L HA -0.029 4.322 4.340 0.018 0.000 0.209 357 L C 2.035 178.555 176.870 -0.582 0.000 1.083 357 L CA 1.486 55.813 54.840 -0.855 0.000 0.752 357 L CB -0.961 40.586 42.059 -0.852 0.000 0.899 357 L HN 0.124 nan 8.230 nan 0.000 0.433 358 A N -1.505 120.964 122.820 -0.586 0.000 1.877 358 A HA -0.248 4.083 4.320 0.018 0.000 0.216 358 A C 2.535 179.847 177.584 -0.454 0.000 1.186 358 A CA 2.037 53.674 52.037 -0.667 0.000 0.620 358 A CB -1.264 16.891 19.000 -1.408 0.000 0.822 358 A HN 0.543 nan 8.150 nan 0.000 0.443 359 S N -0.685 114.827 115.700 -0.314 0.000 2.359 359 S HA -0.148 4.333 4.470 0.018 0.000 0.224 359 S C 1.927 176.483 174.600 -0.073 0.000 1.035 359 S CA 1.793 59.951 58.200 -0.070 0.000 1.018 359 S CB -0.566 62.616 63.200 -0.030 0.000 0.876 359 S HN 0.296 nan 8.310 nan 0.000 0.448 360 V N 2.016 121.848 119.914 -0.136 0.000 2.295 360 V HA -0.154 3.976 4.120 0.018 0.000 0.246 360 V C 2.467 178.526 176.094 -0.058 0.000 1.049 360 V CA 2.027 64.282 62.300 -0.074 0.000 1.024 360 V CB -0.722 31.063 31.823 -0.063 0.000 0.648 360 V HN 0.485 nan 8.190 nan 0.000 0.447 361 L N -0.394 120.769 121.223 -0.101 0.000 2.042 361 L HA -0.274 4.077 4.340 0.018 0.000 0.210 361 L C 2.667 179.525 176.870 -0.020 0.000 1.076 361 L CA 2.065 56.869 54.840 -0.059 0.000 0.749 361 L CB -0.651 41.361 42.059 -0.077 0.000 0.893 361 L HN 0.420 nan 8.230 nan 0.000 0.432 362 Q N -0.053 119.741 119.800 -0.011 0.000 2.135 362 Q HA -0.268 4.083 4.340 0.018 0.000 0.204 362 Q C 2.175 178.196 176.000 0.034 0.000 0.981 362 Q CA 1.681 57.511 55.803 0.045 0.000 0.856 362 Q CB 0.014 28.821 28.738 0.114 0.000 0.902 362 Q HN 0.578 nan 8.270 nan 0.000 0.425 363 Q N -0.404 119.408 119.800 0.019 0.000 2.230 363 Q HA -0.127 4.223 4.340 0.018 0.000 0.202 363 Q C 1.739 177.744 176.000 0.008 0.000 0.963 363 Q CA 0.879 56.691 55.803 0.016 0.000 0.866 363 Q CB 0.169 28.914 28.738 0.012 0.000 0.931 363 Q HN 0.500 nan 8.270 nan 0.000 0.452 364 Q N -0.727 119.075 119.800 0.004 0.000 2.472 364 Q HA 0.020 4.370 4.340 0.018 0.000 0.208 364 Q C 0.786 176.790 176.000 0.006 0.000 0.958 364 Q CA 0.530 56.334 55.803 0.002 0.000 0.932 364 Q CB 0.486 29.225 28.738 0.001 0.000 1.007 364 Q HN 0.549 nan 8.270 nan 0.000 0.508 365 G N 1.752 110.560 108.800 0.014 0.000 2.143 365 G HA2 -0.283 3.688 3.960 0.018 0.000 0.249 365 G HA3 -0.283 3.688 3.960 0.018 0.000 0.249 365 G C -0.049 174.864 174.900 0.021 0.000 0.981 365 G CA -0.035 45.077 45.100 0.019 0.000 0.665 365 G HN 0.239 nan 8.290 nan 0.000 0.528 366 K N 0.827 121.238 120.400 0.019 0.000 2.333 366 K HA 0.490 4.821 4.320 0.018 0.000 0.241 366 K C 1.757 178.374 176.600 0.029 0.000 1.193 366 K CA -0.515 55.785 56.287 0.021 0.000 1.142 366 K CB 0.142 32.651 32.500 0.015 0.000 1.731 366 K HN 0.337 nan 8.250 nan 0.000 0.344 367 L N 0.480 121.725 121.223 0.036 0.000 2.044 367 L HA -0.196 4.155 4.340 0.018 0.000 0.205 367 L C 2.261 179.160 176.870 0.049 0.000 1.075 367 L CA 1.328 56.198 54.840 0.050 0.000 0.747 367 L CB -0.380 41.706 42.059 0.045 0.000 0.903 367 L HN 0.525 nan 8.230 nan 0.000 0.435 368 Q N -0.006 119.815 119.800 0.033 0.000 2.135 368 Q HA -0.268 4.083 4.340 0.018 0.000 0.204 368 Q C 2.174 178.189 176.000 0.024 0.000 0.981 368 Q CA 1.758 57.575 55.803 0.024 0.000 0.856 368 Q CB -0.070 28.677 28.738 0.016 0.000 0.902 368 Q HN 0.481 nan 8.270 nan 0.000 0.425 369 E N 0.029 120.249 120.200 0.033 0.000 2.072 369 E HA -0.160 4.200 4.350 0.018 0.000 0.191 369 E C 1.926 178.580 176.600 0.089 0.000 0.985 369 E CA 0.767 57.199 56.400 0.053 0.000 0.801 369 E CB -0.027 29.709 29.700 0.061 0.000 0.750 369 E HN 0.351 nan 8.360 nan 0.000 0.452 370 A N 0.885 123.734 122.820 0.048 0.000 1.908 370 A HA -0.202 4.129 4.320 0.018 0.000 0.218 370 A C 2.089 179.668 177.584 -0.009 0.000 1.181 370 A CA 1.135 53.156 52.037 -0.025 0.000 0.627 370 A CB -0.662 18.336 19.000 -0.004 0.000 0.818 370 A HN 0.309 nan 8.150 nan 0.000 0.445 371 L N -0.742 120.537 121.223 0.092 0.000 2.043 371 L HA -0.201 4.149 4.340 0.018 0.000 0.212 371 L C 2.714 179.590 176.870 0.009 0.000 1.075 371 L CA 2.058 56.965 54.840 0.113 0.000 0.752 371 L CB -0.478 41.615 42.059 0.055 0.000 0.891 371 L HN 0.439 nan 8.230 nan 0.000 0.432 372 M N -1.884 117.674 119.600 -0.070 0.000 2.106 372 M HA -0.267 4.223 4.480 0.018 0.000 0.259 372 M C 2.217 178.332 176.300 -0.307 0.000 1.068 372 M CA 1.646 56.822 55.300 -0.207 0.000 1.100 372 M CB -0.581 31.835 32.600 -0.306 0.000 1.351 372 M HN 0.363 nan 8.290 nan 0.000 0.404 373 H N -1.787 117.201 119.070 -0.137 0.000 2.448 373 H HA -0.054 4.513 4.556 0.017 0.000 0.292 373 H C 1.905 177.102 175.328 -0.219 0.000 1.035 373 H CA 1.252 57.199 56.048 -0.167 0.000 1.349 373 H CB -0.184 29.496 29.762 -0.136 0.000 1.425 373 H HN 0.376 nan 8.280 nan 0.000 0.539 374 Y N 1.836 122.113 120.300 -0.040 0.000 2.165 374 Y HA -0.170 4.390 4.550 0.017 0.000 0.286 374 Y C 2.540 178.313 175.900 -0.212 0.000 1.155 374 Y CA 0.970 58.983 58.100 -0.144 0.000 1.164 374 Y CB -0.175 38.191 38.460 -0.155 0.000 0.978 374 Y HN 0.060 nan 8.280 nan 0.000 0.513 375 K N -0.300 120.070 120.400 -0.049 0.000 2.097 375 K HA -0.169 4.161 4.320 0.018 0.000 0.206 375 K C 1.959 178.457 176.600 -0.169 0.000 1.049 375 K CA 1.361 57.573 56.287 -0.125 0.000 0.933 375 K CB -0.061 32.371 32.500 -0.113 0.000 0.717 375 K HN 0.204 nan 8.250 nan 0.000 0.442 376 E N 0.730 120.774 120.200 -0.259 0.000 2.031 376 E HA -0.182 4.179 4.350 0.018 0.000 0.193 376 E C 2.092 178.572 176.600 -0.200 0.000 0.994 376 E CA 1.370 57.550 56.400 -0.366 0.000 0.800 376 E CB -0.380 28.756 29.700 -0.940 0.000 0.752 376 E HN 0.304 nan 8.360 nan 0.000 0.447 377 A N 1.883 124.638 122.820 -0.108 0.000 1.883 377 A HA -0.197 4.134 4.320 0.018 0.000 0.217 377 A C 2.366 180.019 177.584 0.116 0.000 1.186 377 A CA 1.981 54.075 52.037 0.095 0.000 0.624 377 A CB -0.991 18.085 19.000 0.127 0.000 0.822 377 A HN 0.408 nan 8.150 nan 0.000 0.444 378 I N -2.560 117.975 120.570 -0.058 0.000 2.394 378 I HA -0.168 4.013 4.170 0.018 0.000 0.251 378 I C 2.379 178.510 176.117 0.024 0.000 1.136 378 I CA 1.935 63.174 61.300 -0.101 0.000 1.425 378 I CB -0.402 37.262 38.000 -0.561 0.000 1.079 378 I HN 0.321 nan 8.210 nan 0.000 0.425 379 R N 1.883 122.377 120.500 -0.011 0.000 2.070 379 R HA -0.100 4.250 4.340 0.018 0.000 0.232 379 R C 2.399 178.729 176.300 0.050 0.000 1.138 379 R CA 2.147 58.256 56.100 0.016 0.000 0.936 379 R CB -0.360 29.925 30.300 -0.025 0.000 0.839 379 R HN 0.388 nan 8.270 nan 0.000 0.429 380 I N 0.481 121.079 120.570 0.047 0.000 2.118 380 I HA -0.217 3.963 4.170 0.018 0.000 0.241 380 I C 0.518 176.690 176.117 0.092 0.000 1.070 380 I CA 1.260 62.598 61.300 0.065 0.000 1.327 380 I CB -0.121 37.923 38.000 0.073 0.000 1.034 380 I HN 0.082 nan 8.210 nan 0.000 0.405 381 S N 1.424 117.211 115.700 0.144 0.000 2.505 381 S HA 0.278 4.758 4.470 0.018 0.000 0.280 381 S C -1.916 172.814 174.600 0.217 0.000 1.197 381 S CA -0.978 57.306 58.200 0.140 0.000 1.138 381 S CB 1.021 64.259 63.200 0.064 0.000 1.010 381 S HN 0.044 nan 8.310 nan 0.000 0.480 382 P HA -0.023 nan 4.420 nan 0.000 0.230 382 P C 1.272 178.699 177.300 0.211 0.000 1.158 382 P CA 0.771 63.993 63.100 0.203 0.000 0.769 382 P CB -0.203 31.574 31.700 0.129 0.000 0.807 383 T N -5.775 108.883 114.554 0.173 0.000 3.145 383 T HA 0.150 4.511 4.350 0.018 0.000 0.255 383 T C 0.320 175.150 174.700 0.216 0.000 1.039 383 T CA -0.417 61.767 62.100 0.141 0.000 0.928 383 T CB -1.190 67.718 68.868 0.065 0.000 1.029 383 T HN 0.034 nan 8.240 nan 0.000 0.554 384 F N 2.380 122.401 119.950 0.117 0.000 2.679 384 F HA 0.484 5.022 4.527 0.019 0.000 0.351 384 F C 1.684 177.588 175.800 0.173 0.000 1.279 384 F CA -1.195 56.867 58.000 0.103 0.000 1.227 384 F CB 0.022 39.079 39.000 0.095 0.000 1.623 384 F HN 0.335 nan 8.300 nan 0.000 0.666 385 A N 2.106 125.120 122.820 0.323 0.000 1.933 385 A HA -0.213 4.118 4.320 0.018 0.000 0.218 385 A C 2.135 179.866 177.584 0.245 0.000 1.175 385 A CA 1.714 53.888 52.037 0.229 0.000 0.628 385 A CB -0.405 18.611 19.000 0.027 0.000 0.814 385 A HN 0.623 nan 8.150 nan 0.000 0.444 386 D N -0.107 120.349 120.400 0.093 0.000 2.149 386 D HA -0.093 4.557 4.640 0.018 0.000 0.198 386 D C 2.202 178.424 176.300 -0.130 0.000 0.990 386 D CA 1.398 55.456 54.000 0.097 0.000 0.839 386 D CB -0.088 40.799 40.800 0.145 0.000 0.948 386 D HN 0.420 nan 8.370 nan 0.000 0.460 387 A N -0.196 122.254 122.820 -0.617 0.000 1.897 387 A HA -0.169 4.162 4.320 0.018 0.000 0.215 387 A C 2.027 179.382 177.584 -0.381 0.000 1.181 387 A CA 0.868 52.504 52.037 -0.668 0.000 0.620 387 A CB -0.923 17.437 19.000 -1.067 0.000 0.821 387 A HN 0.216 nan 8.150 nan 0.000 0.443 388 Y N 0.147 120.338 120.300 -0.183 0.000 2.128 388 Y HA -0.218 4.342 4.550 0.017 0.000 0.284 388 Y C 3.227 179.064 175.900 -0.106 0.000 1.154 388 Y CA 1.883 59.915 58.100 -0.113 0.000 1.149 388 Y CB -0.503 37.949 38.460 -0.013 0.000 0.976 388 Y HN 0.370 nan 8.280 nan 0.000 0.505 389 S N -0.068 115.756 115.700 0.207 0.000 2.348 389 S HA -0.210 4.271 4.470 0.018 0.000 0.221 389 S C 2.023 176.667 174.600 0.074 0.000 1.033 389 S CA 1.670 60.011 58.200 0.235 0.000 1.010 389 S CB -0.395 62.970 63.200 0.276 0.000 0.891 389 S HN 0.470 nan 8.310 nan 0.000 0.442 390 N N 1.029 119.677 118.700 -0.087 0.000 2.120 390 N HA -0.090 4.660 4.740 0.018 0.000 0.188 390 N C 1.775 176.877 175.510 -0.681 0.000 1.024 390 N CA 1.472 54.364 53.050 -0.263 0.000 0.852 390 N CB -0.523 37.852 38.487 -0.188 0.000 1.003 390 N HN 0.558 nan 8.380 nan 0.000 0.424 391 M N 0.526 119.547 119.600 -0.965 0.000 2.159 391 M HA -0.077 4.414 4.480 0.018 0.000 0.263 391 M C 1.886 177.910 176.300 -0.460 0.000 1.063 391 M CA 1.704 56.433 55.300 -0.952 0.000 1.110 391 M CB -0.313 31.900 32.600 -0.644 0.000 1.374 391 M HN 0.096 nan 8.290 nan 0.000 0.411 392 G N 0.548 109.119 108.800 -0.382 0.000 2.446 392 G HA2 -0.281 3.689 3.960 0.018 0.000 0.217 392 G HA3 -0.281 3.689 3.960 0.018 0.000 0.217 392 G C 1.174 175.898 174.900 -0.295 0.000 1.168 392 G CA 1.178 45.953 45.100 -0.543 0.000 0.771 392 G HN 0.469 nan 8.290 nan 0.000 0.551 393 N N 0.420 119.098 118.700 -0.036 0.000 2.149 393 N HA -0.093 4.658 4.740 0.018 0.000 0.188 393 N C 2.316 177.825 175.510 -0.001 0.000 1.019 393 N CA 1.648 54.736 53.050 0.064 0.000 0.857 393 N CB -0.719 37.812 38.487 0.074 0.000 0.997 393 N HN 0.258 nan 8.380 nan 0.000 0.426 394 T N 1.625 116.140 114.554 -0.064 0.000 2.777 394 T HA 0.058 4.418 4.350 0.018 0.000 0.266 394 T C 2.103 176.791 174.700 -0.019 0.000 1.040 394 T CA 0.496 62.596 62.100 -0.001 0.000 1.141 394 T CB -0.182 68.729 68.868 0.071 0.000 0.868 394 T HN 0.134 nan 8.240 nan 0.000 0.444 395 L N 0.840 122.017 121.223 -0.078 0.000 2.079 395 L HA -0.118 4.233 4.340 0.018 0.000 0.210 395 L C 2.709 179.550 176.870 -0.048 0.000 1.081 395 L CA 1.385 56.181 54.840 -0.073 0.000 0.752 395 L CB -0.518 41.465 42.059 -0.126 0.000 0.896 395 L HN 0.232 nan 8.230 nan 0.000 0.433 396 K N 0.567 120.939 120.400 -0.047 0.000 2.063 396 K HA -0.267 4.063 4.320 0.018 0.000 0.208 396 K C 2.048 178.663 176.600 0.026 0.000 1.048 396 K CA 1.838 58.128 56.287 0.005 0.000 0.928 396 K CB -0.012 32.526 32.500 0.063 0.000 0.713 396 K HN 0.277 nan 8.250 nan 0.000 0.442 397 E N 0.053 120.270 120.200 0.029 0.000 2.204 397 E HA -0.127 4.234 4.350 0.018 0.000 0.194 397 E C 1.565 178.184 176.600 0.031 0.000 0.989 397 E CA 0.858 57.281 56.400 0.038 0.000 0.824 397 E CB 0.071 29.798 29.700 0.044 0.000 0.756 397 E HN 0.361 nan 8.360 nan 0.000 0.477 398 M N 0.248 119.861 119.600 0.020 0.000 2.618 398 M HA 0.005 4.496 4.480 0.018 0.000 0.240 398 M C -0.083 176.226 176.300 0.017 0.000 1.123 398 M CA 0.445 55.756 55.300 0.018 0.000 1.060 398 M CB 0.604 33.211 32.600 0.011 0.000 1.535 398 M HN -0.020 nan 8.290 nan 0.000 0.507 399 Q N -0.582 119.229 119.800 0.018 0.000 2.489 399 Q HA -0.193 4.158 4.340 0.018 0.000 0.259 399 Q C -0.426 175.580 176.000 0.009 0.000 0.934 399 Q CA 0.906 56.721 55.803 0.020 0.000 1.131 399 Q CB -2.306 26.449 28.738 0.027 0.000 1.472 399 Q HN 0.514 nan 8.270 nan 0.000 0.560 400 D N 0.560 120.957 120.400 -0.005 0.000 2.494 400 D HA 0.329 4.980 4.640 0.018 0.000 0.217 400 D C 0.959 177.240 176.300 -0.031 0.000 1.153 400 D CA -0.178 53.811 54.000 -0.017 0.000 0.954 400 D CB 0.630 41.413 40.800 -0.028 0.000 1.034 400 D HN -0.044 nan 8.370 nan 0.000 0.518 401 V N 3.500 123.405 119.914 -0.015 0.000 2.379 401 V HA -0.213 3.918 4.120 0.018 0.000 0.245 401 V C 2.405 178.478 176.094 -0.035 0.000 1.044 401 V CA 1.564 63.854 62.300 -0.016 0.000 1.036 401 V CB -0.308 31.520 31.823 0.008 0.000 0.664 401 V HN 0.562 nan 8.190 nan 0.000 0.453 402 Q N -0.198 119.586 119.800 -0.027 0.000 2.084 402 Q HA -0.140 4.211 4.340 0.018 0.000 0.202 402 Q C 2.360 178.325 176.000 -0.059 0.000 0.978 402 Q CA 1.677 57.462 55.803 -0.031 0.000 0.844 402 Q CB -0.547 28.182 28.738 -0.015 0.000 0.898 402 Q HN 0.717 nan 8.270 nan 0.000 0.426 403 G N 0.784 109.545 108.800 -0.066 0.000 2.440 403 G HA2 -0.265 3.705 3.960 0.018 0.000 0.218 403 G HA3 -0.265 3.705 3.960 0.018 0.000 0.218 403 G C 1.486 176.288 174.900 -0.163 0.000 1.154 403 G CA 1.003 46.050 45.100 -0.088 0.000 0.767 403 G HN 0.428 nan 8.290 nan 0.000 0.552 404 A N 0.354 123.047 122.820 -0.211 0.000 1.898 404 A HA 0.118 4.449 4.320 0.018 0.000 0.216 404 A C 2.399 179.651 177.584 -0.553 0.000 1.181 404 A CA 1.458 53.235 52.037 -0.434 0.000 0.620 404 A CB -0.474 18.322 19.000 -0.340 0.000 0.819 404 A HN 0.391 nan 8.150 nan 0.000 0.442 405 L N -0.806 120.271 121.223 -0.243 0.000 2.042 405 L HA -0.256 4.094 4.340 0.018 0.000 0.210 405 L C 2.733 179.539 176.870 -0.107 0.000 1.076 405 L CA 2.315 57.087 54.840 -0.112 0.000 0.749 405 L CB -0.292 41.734 42.059 -0.054 0.000 0.893 405 L HN 0.518 nan 8.230 nan 0.000 0.432 406 Q N -0.824 118.912 119.800 -0.106 0.000 2.096 406 Q HA -0.240 4.110 4.340 0.018 0.000 0.204 406 Q C 2.258 178.214 176.000 -0.073 0.000 0.982 406 Q CA 2.588 58.351 55.803 -0.067 0.000 0.850 406 Q CB -0.589 28.121 28.738 -0.047 0.000 0.901 406 Q HN 0.659 nan 8.270 nan 0.000 0.422 407 C N -0.487 118.729 119.300 -0.140 0.000 2.446 407 C HA -0.090 4.380 4.460 0.018 0.000 0.277 407 C C 2.254 177.225 174.990 -0.031 0.000 1.275 407 C CA 0.492 59.472 59.018 -0.064 0.000 1.727 407 C CB -1.199 26.429 27.740 -0.188 0.000 2.010 407 C HN 0.567 nan 8.230 nan 0.000 0.486 408 Y N 1.354 121.628 120.300 -0.044 0.000 2.242 408 Y HA -0.138 4.422 4.550 0.018 0.000 0.291 408 Y C 2.756 178.588 175.900 -0.114 0.000 1.137 408 Y CA 1.515 59.559 58.100 -0.094 0.000 1.181 408 Y CB -1.731 36.645 38.460 -0.141 0.000 0.989 408 Y HN 0.294 nan 8.280 nan 0.000 0.527 409 T N 0.117 114.696 114.554 0.042 0.000 2.746 409 T HA -0.139 4.222 4.350 0.018 0.000 0.267 409 T C 2.093 176.753 174.700 -0.065 0.000 1.039 409 T CA 1.151 63.241 62.100 -0.016 0.000 1.142 409 T CB -0.049 68.810 68.868 -0.015 0.000 0.866 409 T HN 0.150 nan 8.240 nan 0.000 0.444 410 R N 1.251 121.678 120.500 -0.122 0.000 2.081 410 R HA 0.134 4.485 4.340 0.018 0.000 0.235 410 R C 2.754 178.902 176.300 -0.253 0.000 1.131 410 R CA 1.329 57.260 56.100 -0.282 0.000 0.960 410 R CB -1.181 28.766 30.300 -0.588 0.000 0.856 410 R HN 0.445 nan 8.270 nan 0.000 0.436 411 A N 1.055 123.815 122.820 -0.100 0.000 1.908 411 A HA -0.146 4.185 4.320 0.018 0.000 0.218 411 A C 2.296 179.952 177.584 0.120 0.000 1.181 411 A CA 1.428 53.527 52.037 0.103 0.000 0.627 411 A CB -0.525 18.646 19.000 0.285 0.000 0.818 411 A HN 0.228 nan 8.150 nan 0.000 0.445 412 I N -0.751 119.823 120.570 0.005 0.000 2.439 412 I HA -0.241 3.940 4.170 0.018 0.000 0.251 412 I C 2.703 178.826 176.117 0.011 0.000 1.139 412 I CA 1.041 62.312 61.300 -0.048 0.000 1.438 412 I CB -0.267 37.574 38.000 -0.266 0.000 1.085 412 I HN 0.422 nan 8.210 nan 0.000 0.427 413 Q N 0.475 120.263 119.800 -0.020 0.000 2.079 413 Q HA -0.134 4.217 4.340 0.018 0.000 0.200 413 Q C 2.372 178.368 176.000 -0.007 0.000 0.974 413 Q CA 1.397 57.190 55.803 -0.016 0.000 0.840 413 Q CB -0.002 28.705 28.738 -0.051 0.000 0.898 413 Q HN 0.528 nan 8.270 nan 0.000 0.430 414 I N 0.504 121.061 120.570 -0.023 0.000 2.252 414 I HA -0.162 4.019 4.170 0.018 0.000 0.245 414 I C 0.808 176.946 176.117 0.035 0.000 1.102 414 I CA 0.593 61.891 61.300 -0.003 0.000 1.385 414 I CB 0.143 38.134 38.000 -0.014 0.000 1.064 414 I HN 0.103 nan 8.210 nan 0.000 0.414 415 N N 0.093 118.837 118.700 0.073 0.000 2.607 415 N HA 0.204 4.954 4.740 0.018 0.000 0.271 415 N C -2.275 173.339 175.510 0.173 0.000 1.142 415 N CA -1.899 51.208 53.050 0.096 0.000 0.810 415 N CB 1.324 39.835 38.487 0.039 0.000 1.306 415 N HN -0.223 nan 8.380 nan 0.000 0.536 416 P HA 0.061 nan 4.420 nan 0.000 0.230 416 P C 0.406 177.877 177.300 0.285 0.000 1.158 416 P CA 0.624 63.853 63.100 0.214 0.000 0.769 416 P CB 0.345 32.132 31.700 0.144 0.000 0.807 417 A N -1.532 121.425 122.820 0.229 0.000 2.379 417 A HA 0.128 4.459 4.320 0.018 0.000 0.236 417 A C 0.293 178.066 177.584 0.315 0.000 1.272 417 A CA -0.220 51.946 52.037 0.214 0.000 0.886 417 A CB -0.983 18.095 19.000 0.131 0.000 0.962 417 A HN 0.050 nan 8.150 nan 0.000 0.504 418 F N 1.534 121.589 119.950 0.176 0.000 2.377 418 F HA 0.543 5.081 4.527 0.018 0.000 0.360 418 F C 1.181 177.120 175.800 0.230 0.000 1.147 418 F CA -1.519 56.566 58.000 0.141 0.000 1.170 418 F CB 0.055 39.103 39.000 0.081 0.000 1.339 418 F HN 0.188 nan 8.300 nan 0.000 0.552 419 A N 3.929 126.964 122.820 0.358 0.000 1.883 419 A HA -0.191 4.140 4.320 0.018 0.000 0.217 419 A C 2.021 179.735 177.584 0.217 0.000 1.186 419 A CA 1.983 54.190 52.037 0.282 0.000 0.624 419 A CB -0.512 18.609 19.000 0.201 0.000 0.822 419 A HN 0.620 nan 8.150 nan 0.000 0.444 420 D N 0.101 120.462 120.400 -0.065 0.000 2.123 420 D HA -0.098 4.553 4.640 0.018 0.000 0.196 420 D C 2.159 178.208 176.300 -0.418 0.000 0.992 420 D CA 1.660 55.576 54.000 -0.141 0.000 0.833 420 D CB -0.462 40.189 40.800 -0.248 0.000 0.954 420 D HN 0.453 nan 8.370 nan 0.000 0.455 421 A N 0.432 122.711 122.820 -0.902 0.000 1.969 421 A HA -0.185 4.146 4.320 0.018 0.000 0.218 421 A C 1.907 179.205 177.584 -0.477 0.000 1.169 421 A CA 1.146 52.764 52.037 -0.698 0.000 0.635 421 A CB -0.641 17.970 19.000 -0.649 0.000 0.810 421 A HN 0.318 nan 8.150 nan 0.000 0.445 422 H N -0.902 118.025 119.070 -0.240 0.000 2.389 422 H HA -0.071 4.495 4.556 0.018 0.000 0.299 422 H C 2.589 177.771 175.328 -0.243 0.000 1.081 422 H CA 1.564 57.514 56.048 -0.162 0.000 1.345 422 H CB -0.247 29.484 29.762 -0.051 0.000 1.393 422 H HN 0.549 nan 8.280 nan 0.000 0.520 423 S N 0.473 116.134 115.700 -0.064 0.000 2.368 423 S HA -0.120 4.361 4.470 0.018 0.000 0.224 423 S C 1.907 176.342 174.600 -0.274 0.000 1.029 423 S CA 0.992 59.120 58.200 -0.120 0.000 0.988 423 S CB 0.045 63.230 63.200 -0.026 0.000 0.838 423 S HN 0.413 nan 8.310 nan 0.000 0.462 424 N N 1.378 119.823 118.700 -0.425 0.000 2.188 424 N HA -0.053 4.697 4.740 0.018 0.000 0.184 424 N C 1.625 176.620 175.510 -0.858 0.000 1.018 424 N CA 0.930 53.530 53.050 -0.750 0.000 0.858 424 N CB -0.718 36.982 38.487 -1.313 0.000 0.989 424 N HN 0.342 nan 8.380 nan 0.000 0.426 425 L N 1.255 122.046 121.223 -0.720 0.000 2.056 425 L HA 0.026 4.377 4.340 0.018 0.000 0.207 425 L C 2.110 178.740 176.870 -0.400 0.000 1.078 425 L CA 1.375 55.965 54.840 -0.416 0.000 0.749 425 L CB -0.978 40.936 42.059 -0.241 0.000 0.901 425 L HN 0.116 nan 8.230 nan 0.000 0.433 426 A N -1.241 121.328 122.820 -0.419 0.000 1.917 426 A HA -0.237 4.093 4.320 0.018 0.000 0.219 426 A C 2.372 179.704 177.584 -0.420 0.000 1.182 426 A CA 2.189 53.887 52.037 -0.564 0.000 0.633 426 A CB -1.054 17.067 19.000 -1.465 0.000 0.819 426 A HN 0.550 nan 8.150 nan 0.000 0.448 427 S N -0.062 115.449 115.700 -0.316 0.000 2.400 427 S HA -0.121 4.360 4.470 0.018 0.000 0.232 427 S C 1.753 176.336 174.600 -0.028 0.000 1.025 427 S CA 1.363 59.535 58.200 -0.047 0.000 0.993 427 S CB -0.358 62.846 63.200 0.007 0.000 0.808 427 S HN 0.491 nan 8.310 nan 0.000 0.478 428 I N 1.488 121.997 120.570 -0.103 0.000 2.252 428 I HA -0.130 4.051 4.170 0.018 0.000 0.245 428 I C 2.277 178.355 176.117 -0.063 0.000 1.102 428 I CA 1.458 62.714 61.300 -0.073 0.000 1.385 428 I CB -1.525 36.407 38.000 -0.114 0.000 1.064 428 I HN 0.332 nan 8.210 nan 0.000 0.414 429 H N 0.991 120.049 119.070 -0.020 0.000 2.321 429 H HA -0.151 4.415 4.556 0.017 0.000 0.300 429 H C 2.224 177.555 175.328 0.006 0.000 1.087 429 H CA 1.520 57.558 56.048 -0.018 0.000 1.319 429 H CB -0.226 29.503 29.762 -0.055 0.000 1.379 429 H HN 0.287 nan 8.280 nan 0.000 0.501 430 K N 0.567 121.044 120.400 0.127 0.000 2.020 430 K HA -0.162 4.168 4.320 0.018 0.000 0.212 430 K C 1.545 178.211 176.600 0.110 0.000 1.050 430 K CA 1.942 58.305 56.287 0.127 0.000 0.929 430 K CB 0.061 32.668 32.500 0.177 0.000 0.714 430 K HN 0.117 nan 8.250 nan 0.000 0.443 431 D N -0.012 120.447 120.400 0.098 0.000 2.264 431 D HA -0.062 4.589 4.640 0.018 0.000 0.208 431 D C 1.350 177.700 176.300 0.083 0.000 0.966 431 D CA 0.842 54.896 54.000 0.090 0.000 0.864 431 D CB 0.095 40.943 40.800 0.080 0.000 0.933 431 D HN 0.126 nan 8.370 nan 0.000 0.499 432 S N -1.016 114.736 115.700 0.085 0.000 2.575 432 S HA 0.276 4.756 4.470 0.018 0.000 0.215 432 S C 1.635 176.286 174.600 0.085 0.000 0.966 432 S CA 0.454 58.704 58.200 0.084 0.000 0.911 432 S CB 0.779 64.035 63.200 0.093 0.000 0.780 432 S HN 0.423 nan 8.310 nan 0.000 0.514 433 G N 2.506 111.358 108.800 0.086 0.000 2.205 433 G HA2 -0.277 3.693 3.960 0.018 0.000 0.261 433 G HA3 -0.277 3.693 3.960 0.018 0.000 0.261 433 G C 0.271 175.208 174.900 0.063 0.000 0.980 433 G CA 0.085 45.230 45.100 0.076 0.000 0.632 433 G HN 0.489 nan 8.290 nan 0.000 0.533 434 N N 1.479 120.220 118.700 0.069 0.000 3.050 434 N HA 0.232 4.983 4.740 0.018 0.000 0.289 434 N C 1.806 177.328 175.510 0.020 0.000 1.209 434 N CA -0.383 52.688 53.050 0.034 0.000 1.154 434 N CB -0.288 38.215 38.487 0.026 0.000 1.444 434 N HN 0.250 nan 8.380 nan 0.000 0.529 435 I N 2.162 122.744 120.570 0.019 0.000 2.226 435 I HA -0.101 4.079 4.170 0.018 0.000 0.245 435 I C -0.709 175.408 176.117 0.000 0.000 1.100 435 I CA 0.683 61.996 61.300 0.022 0.000 1.374 435 I CB -2.072 35.935 38.000 0.011 0.000 1.057 435 I HN 0.286 nan 8.210 nan 0.000 0.413 436 P HA -0.127 nan 4.420 nan 0.000 0.217 436 P C 1.577 178.833 177.300 -0.072 0.000 1.150 436 P CA 1.272 64.346 63.100 -0.044 0.000 0.832 436 P CB -0.003 31.665 31.700 -0.053 0.000 0.787 437 E N -0.573 119.547 120.200 -0.134 0.000 2.152 437 E HA -0.078 4.283 4.350 0.018 0.000 0.192 437 E C 2.025 178.534 176.600 -0.152 0.000 0.983 437 E CA 1.113 57.366 56.400 -0.244 0.000 0.818 437 E CB -0.654 28.699 29.700 -0.579 0.000 0.758 437 E HN 0.152 nan 8.360 nan 0.000 0.467 438 A N 1.466 124.255 122.820 -0.052 0.000 1.877 438 A HA -0.151 4.180 4.320 0.018 0.000 0.216 438 A C 2.306 179.882 177.584 -0.014 0.000 1.186 438 A CA 1.078 53.102 52.037 -0.022 0.000 0.620 438 A CB -0.700 18.343 19.000 0.072 0.000 0.822 438 A HN 0.154 nan 8.150 nan 0.000 0.443 439 I N -0.123 120.485 120.570 0.063 0.000 2.264 439 I HA -0.323 3.858 4.170 0.018 0.000 0.248 439 I C 2.929 179.074 176.117 0.046 0.000 1.111 439 I CA 1.102 62.458 61.300 0.094 0.000 1.382 439 I CB -0.273 37.752 38.000 0.041 0.000 1.060 439 I HN 0.377 nan 8.210 nan 0.000 0.418 440 A N -0.185 122.629 122.820 -0.009 0.000 1.873 440 A HA -0.181 4.149 4.320 0.018 0.000 0.215 440 A C 2.488 180.062 177.584 -0.018 0.000 1.186 440 A CA 2.105 54.131 52.037 -0.018 0.000 0.616 440 A CB -0.740 18.236 19.000 -0.040 0.000 0.823 440 A HN 0.362 nan 8.150 nan 0.000 0.442 441 S N -1.241 114.435 115.700 -0.040 0.000 2.368 441 S HA -0.127 4.353 4.470 0.018 0.000 0.225 441 S C 1.845 176.402 174.600 -0.072 0.000 1.030 441 S CA 1.427 59.600 58.200 -0.046 0.000 0.999 441 S CB -0.542 62.629 63.200 -0.048 0.000 0.844 441 S HN 0.619 nan 8.310 nan 0.000 0.459 442 Y N 1.860 122.149 120.300 -0.018 0.000 2.181 442 Y HA -0.047 4.513 4.550 0.017 0.000 0.288 442 Y C 2.495 178.360 175.900 -0.058 0.000 1.146 442 Y CA 0.811 58.870 58.100 -0.069 0.000 1.164 442 Y CB -0.441 37.960 38.460 -0.099 0.000 0.982 442 Y HN 0.145 nan 8.280 nan 0.000 0.515 443 R N -0.983 119.583 120.500 0.111 0.000 2.081 443 R HA -0.124 4.226 4.340 0.018 0.000 0.235 443 R C 2.190 178.503 176.300 0.021 0.000 1.131 443 R CA 1.794 57.926 56.100 0.055 0.000 0.960 443 R CB -0.670 29.648 30.300 0.030 0.000 0.856 443 R HN 0.241 nan 8.270 nan 0.000 0.436 444 T N 0.920 115.455 114.554 -0.031 0.000 2.684 444 T HA -0.171 4.189 4.350 0.018 0.000 0.267 444 T C 1.934 176.574 174.700 -0.101 0.000 1.036 444 T CA 1.479 63.501 62.100 -0.131 0.000 1.148 444 T CB -0.285 68.399 68.868 -0.307 0.000 0.863 444 T HN 0.390 nan 8.240 nan 0.000 0.436 445 A N 1.190 124.008 122.820 -0.003 0.000 1.892 445 A HA -0.054 4.277 4.320 0.018 0.000 0.218 445 A C 2.273 179.992 177.584 0.226 0.000 1.188 445 A CA 1.437 53.571 52.037 0.162 0.000 0.631 445 A CB -0.896 18.237 19.000 0.222 0.000 0.822 445 A HN 0.497 nan 8.150 nan 0.000 0.447 446 L N -1.074 120.250 121.223 0.169 0.000 2.217 446 L HA -0.110 4.240 4.340 0.018 0.000 0.211 446 L C 2.516 179.460 176.870 0.124 0.000 1.107 446 L CA 1.443 56.390 54.840 0.179 0.000 0.783 446 L CB -0.299 41.847 42.059 0.146 0.000 0.919 446 L HN 0.448 nan 8.230 nan 0.000 0.442 447 K N 0.744 121.188 120.400 0.075 0.000 2.002 447 K HA -0.172 4.159 4.320 0.018 0.000 0.209 447 K C 2.129 178.762 176.600 0.056 0.000 1.048 447 K CA 1.381 57.696 56.287 0.047 0.000 0.930 447 K CB -0.079 32.426 32.500 0.009 0.000 0.714 447 K HN 0.189 nan 8.250 nan 0.000 0.438 448 L N 0.100 121.359 121.223 0.060 0.000 2.046 448 L HA -0.120 4.231 4.340 0.018 0.000 0.208 448 L C 1.145 178.071 176.870 0.094 0.000 1.077 448 L CA 1.150 56.037 54.840 0.079 0.000 0.747 448 L CB -0.018 42.102 42.059 0.101 0.000 0.896 448 L HN 0.074 nan 8.230 nan 0.000 0.432 449 K N -0.933 119.548 120.400 0.135 0.000 2.701 449 K HA 0.216 4.547 4.320 0.018 0.000 0.212 449 K C -2.102 174.598 176.600 0.166 0.000 1.035 449 K CA -1.445 54.911 56.287 0.115 0.000 1.048 449 K CB 1.552 34.077 32.500 0.041 0.000 1.234 449 K HN -0.272 nan 8.250 nan 0.000 0.540 450 P HA -0.183 nan 4.420 nan 0.000 0.216 450 P C -0.234 177.131 177.300 0.108 0.000 1.150 450 P CA 1.066 64.228 63.100 0.103 0.000 0.843 450 P CB 0.188 31.922 31.700 0.058 0.000 0.787 451 D N -0.645 119.807 120.400 0.087 0.000 2.479 451 D HA 0.146 4.796 4.640 0.018 0.000 0.218 451 D C -1.183 175.212 176.300 0.157 0.000 1.131 451 D CA -0.379 53.666 54.000 0.075 0.000 0.916 451 D CB -0.629 40.185 40.800 0.023 0.000 1.022 451 D HN -0.143 nan 8.370 nan 0.000 0.515 452 F N 5.485 125.448 119.950 0.021 0.000 3.167 452 F HA 0.326 4.863 4.527 0.018 0.000 0.389 452 F C -2.196 173.635 175.800 0.053 0.000 1.233 452 F CA -2.421 55.606 58.000 0.045 0.000 1.238 452 F CB 1.367 40.408 39.000 0.069 0.000 1.971 452 F HN 0.089 nan 8.300 nan 0.000 0.651 453 P HA -0.150 nan 4.420 nan 0.000 0.215 453 P C 1.243 178.591 177.300 0.079 0.000 1.157 453 P CA 1.632 64.823 63.100 0.151 0.000 0.874 453 P CB 0.481 32.248 31.700 0.111 0.000 0.790 454 D N -0.863 119.588 120.400 0.086 0.000 2.104 454 D HA -0.145 4.505 4.640 0.018 0.000 0.194 454 D C 2.001 178.105 176.300 -0.326 0.000 0.994 454 D CA 1.767 55.725 54.000 -0.071 0.000 0.830 454 D CB -0.872 39.943 40.800 0.024 0.000 0.959 454 D HN 0.076 nan 8.370 nan 0.000 0.452 455 A N -0.216 122.184 122.820 -0.699 0.000 1.897 455 A HA -0.177 4.153 4.320 0.018 0.000 0.215 455 A C 2.205 179.490 177.584 -0.499 0.000 1.181 455 A CA 1.092 52.695 52.037 -0.723 0.000 0.620 455 A CB -1.032 17.404 19.000 -0.940 0.000 0.821 455 A HN 0.313 nan 8.150 nan 0.000 0.443 456 Y N 0.170 120.266 120.300 -0.340 0.000 2.145 456 Y HA -0.303 4.258 4.550 0.018 0.000 0.286 456 Y C 2.580 178.331 175.900 -0.249 0.000 1.145 456 Y CA 1.917 59.883 58.100 -0.225 0.000 1.148 456 Y CB -0.555 37.834 38.460 -0.118 0.000 0.981 456 Y HN 0.387 nan 8.280 nan 0.000 0.507 457 C N 0.469 119.726 119.300 -0.071 0.000 2.457 457 C HA -0.122 4.349 4.460 0.018 0.000 0.278 457 C C 2.457 177.338 174.990 -0.181 0.000 1.309 457 C CA 1.042 60.006 59.018 -0.090 0.000 1.735 457 C CB -1.209 26.542 27.740 0.018 0.000 1.992 457 C HN 0.605 nan 8.230 nan 0.000 0.493 458 N N 1.076 119.571 118.700 -0.340 0.000 2.216 458 N HA -0.069 4.681 4.740 0.018 0.000 0.183 458 N C 1.561 176.739 175.510 -0.553 0.000 1.017 458 N CA 0.834 53.634 53.050 -0.416 0.000 0.861 458 N CB -0.540 37.607 38.487 -0.567 0.000 0.986 458 N HN 0.413 nan 8.380 nan 0.000 0.428 459 L N 1.292 122.029 121.223 -0.808 0.000 2.046 459 L HA -0.013 4.337 4.340 0.018 0.000 0.208 459 L C 2.070 178.759 176.870 -0.302 0.000 1.077 459 L CA 1.625 56.169 54.840 -0.492 0.000 0.747 459 L CB -0.995 40.800 42.059 -0.440 0.000 0.896 459 L HN 0.099 nan 8.230 nan 0.000 0.432 460 A N -1.339 121.258 122.820 -0.373 0.000 1.908 460 A HA -0.310 4.020 4.320 0.018 0.000 0.218 460 A C 2.444 180.015 177.584 -0.021 0.000 1.181 460 A CA 1.921 53.803 52.037 -0.258 0.000 0.627 460 A CB -1.208 17.575 19.000 -0.361 0.000 0.818 460 A HN 0.765 nan 8.150 nan 0.000 0.445 461 H N -0.905 118.116 119.070 -0.081 0.000 2.357 461 H HA -0.152 4.414 4.556 0.017 0.000 0.301 461 H C 2.173 177.465 175.328 -0.060 0.000 1.082 461 H CA 1.775 57.791 56.048 -0.053 0.000 1.342 461 H CB -0.029 29.645 29.762 -0.147 0.000 1.389 461 H HN 0.533 nan 8.280 nan 0.000 0.511 462 C N 0.790 120.038 119.300 -0.086 0.000 2.413 462 C HA -0.149 4.322 4.460 0.018 0.000 0.276 462 C C 3.026 177.972 174.990 -0.074 0.000 1.248 462 C CA 0.688 59.657 59.018 -0.081 0.000 1.742 462 C CB -1.103 26.656 27.740 0.033 0.000 2.017 462 C HN 0.499 nan 8.230 nan 0.000 0.481 463 L N 0.292 121.491 121.223 -0.041 0.000 2.141 463 L HA -0.184 4.166 4.340 0.018 0.000 0.209 463 L C 2.705 179.612 176.870 0.061 0.000 1.094 463 L CA 1.413 56.258 54.840 0.008 0.000 0.763 463 L CB -0.757 41.318 42.059 0.028 0.000 0.908 463 L HN 0.341 nan 8.230 nan 0.000 0.437 464 Q N 0.846 120.690 119.800 0.072 0.000 2.050 464 Q HA -0.180 4.171 4.340 0.018 0.000 0.202 464 Q C 2.130 178.173 176.000 0.072 0.000 0.980 464 Q CA 1.718 57.614 55.803 0.156 0.000 0.840 464 Q CB -0.195 28.635 28.738 0.154 0.000 0.898 464 Q HN 0.451 nan 8.270 nan 0.000 0.424 465 I N -0.147 120.357 120.570 -0.111 0.000 2.264 465 I HA -0.219 3.961 4.170 0.018 0.000 0.248 465 I C 1.737 177.853 176.117 -0.001 0.000 1.111 465 I CA 1.305 62.556 61.300 -0.082 0.000 1.382 465 I CB -0.141 37.740 38.000 -0.198 0.000 1.060 465 I HN 0.253 nan 8.210 nan 0.000 0.418 466 V N -3.512 116.386 119.914 -0.027 0.000 3.542 466 V HA 0.188 4.319 4.120 0.018 0.000 0.296 466 V C 0.951 176.976 176.094 -0.115 0.000 1.364 466 V CA -0.719 61.554 62.300 -0.046 0.000 1.118 466 V CB -0.900 30.890 31.823 -0.055 0.000 0.972 466 V HN 0.533 nan 8.190 nan 0.000 0.430 467 C N 1.294 120.521 119.300 -0.123 0.000 4.350 467 C HA -0.163 4.308 4.460 0.018 0.000 0.302 467 C C 0.545 175.084 174.990 -0.751 0.000 1.390 467 C CA 1.022 59.749 59.018 -0.484 0.000 2.016 467 C CB -2.877 24.558 27.740 -0.508 0.000 1.271 467 C HN 0.918 nan 8.230 nan 0.000 0.760 468 D N -0.128 120.087 120.400 -0.308 0.000 2.339 468 D HA 0.227 4.877 4.640 0.018 0.000 0.241 468 D C 0.313 176.656 176.300 0.073 0.000 1.183 468 D CA -0.100 53.836 54.000 -0.107 0.000 0.859 468 D CB 0.356 41.148 40.800 -0.013 0.000 1.067 468 D HN 0.594 nan 8.370 nan 0.000 0.484 469 W N 3.391 124.817 121.300 0.210 0.000 2.862 469 W HA 0.127 4.797 4.660 0.017 0.000 0.426 469 W C 0.152 176.746 176.519 0.125 0.000 0.950 469 W CA -0.725 56.652 57.345 0.053 0.000 2.150 469 W CB -1.026 28.199 29.460 -0.391 0.000 1.161 469 W HN 0.175 nan 8.180 nan 0.000 0.696 470 T N 2.377 117.128 114.554 0.329 0.000 2.871 470 T HA -0.030 4.331 4.350 0.018 0.000 0.296 470 T C 0.417 175.234 174.700 0.196 0.000 0.998 470 T CA 0.514 62.754 62.100 0.233 0.000 1.162 470 T CB 0.330 69.290 68.868 0.154 0.000 0.947 470 T HN 0.094 nan 8.240 nan 0.000 0.536 471 D N 0.885 121.386 120.400 0.168 0.000 2.708 471 D HA -0.216 4.435 4.640 0.018 0.000 0.236 471 D C 0.377 176.758 176.300 0.134 0.000 1.146 471 D CA 0.602 54.678 54.000 0.126 0.000 0.662 471 D CB -1.385 39.470 40.800 0.092 0.000 1.059 471 D HN 0.826 nan 8.370 nan 0.000 0.428 472 Y N 0.971 121.299 120.300 0.047 0.000 2.145 472 Y HA -0.235 4.325 4.550 0.017 0.000 0.286 472 Y C 1.883 177.774 175.900 -0.015 0.000 1.145 472 Y CA 2.181 60.291 58.100 0.018 0.000 1.148 472 Y CB 0.171 38.612 38.460 -0.032 0.000 0.981 472 Y HN -0.028 nan 8.280 nan 0.000 0.507 473 D N 0.151 120.588 120.400 0.061 0.000 2.104 473 D HA -0.220 4.431 4.640 0.018 0.000 0.194 473 D C 2.025 178.274 176.300 -0.086 0.000 0.994 473 D CA 1.727 55.707 54.000 -0.033 0.000 0.830 473 D CB -0.418 40.402 40.800 0.033 0.000 0.959 473 D HN 0.597 nan 8.370 nan 0.000 0.452 474 E N 0.643 120.821 120.200 -0.036 0.000 2.106 474 E HA -0.160 4.201 4.350 0.018 0.000 0.192 474 E C 2.157 178.734 176.600 -0.039 0.000 0.984 474 E CA 0.343 56.726 56.400 -0.029 0.000 0.806 474 E CB 0.186 29.890 29.700 0.006 0.000 0.750 474 E HN 0.088 nan 8.360 nan 0.000 0.458 475 R N -0.134 120.335 120.500 -0.052 0.000 2.083 475 R HA -0.153 4.197 4.340 0.018 0.000 0.237 475 R C 2.286 178.500 176.300 -0.145 0.000 1.137 475 R CA 1.676 57.754 56.100 -0.036 0.000 0.951 475 R CB -0.068 30.163 30.300 -0.115 0.000 0.851 475 R HN 0.210 nan 8.270 nan 0.000 0.434 476 M N 0.785 120.196 119.600 -0.314 0.000 2.159 476 M HA -0.142 4.349 4.480 0.018 0.000 0.263 476 M C 1.974 178.176 176.300 -0.163 0.000 1.063 476 M CA 1.639 56.752 55.300 -0.313 0.000 1.110 476 M CB -0.691 31.673 32.600 -0.393 0.000 1.374 476 M HN 0.116 nan 8.290 nan 0.000 0.411 477 K N 0.032 120.359 120.400 -0.123 0.000 2.057 477 K HA -0.169 4.162 4.320 0.018 0.000 0.207 477 K C 2.118 178.672 176.600 -0.076 0.000 1.049 477 K CA 1.177 57.416 56.287 -0.079 0.000 0.931 477 K CB -0.156 32.306 32.500 -0.063 0.000 0.714 477 K HN 0.257 nan 8.250 nan 0.000 0.440 478 K N 1.292 121.638 120.400 -0.091 0.000 2.097 478 K HA -0.092 4.238 4.320 0.018 0.000 0.205 478 K C 2.052 178.568 176.600 -0.140 0.000 1.050 478 K CA 0.840 57.035 56.287 -0.153 0.000 0.938 478 K CB 0.015 32.354 32.500 -0.269 0.000 0.718 478 K HN 0.043 nan 8.250 nan 0.000 0.442 479 L N 0.434 121.612 121.223 -0.076 0.000 2.046 479 L HA -0.198 4.153 4.340 0.018 0.000 0.208 479 L C 2.335 179.185 176.870 -0.032 0.000 1.077 479 L CA 0.962 55.756 54.840 -0.076 0.000 0.747 479 L CB -0.386 41.522 42.059 -0.252 0.000 0.896 479 L HN 0.045 nan 8.230 nan 0.000 0.432 480 V N -1.020 118.888 119.914 -0.009 0.000 2.343 480 V HA -0.275 3.856 4.120 0.018 0.000 0.247 480 V C 2.554 178.707 176.094 0.099 0.000 1.051 480 V CA 2.042 64.392 62.300 0.084 0.000 1.036 480 V CB -0.385 31.468 31.823 0.051 0.000 0.654 480 V HN 0.374 nan 8.190 nan 0.000 0.451 481 S N -0.258 115.453 115.700 0.018 0.000 2.368 481 S HA -0.077 4.404 4.470 0.018 0.000 0.224 481 S C 1.879 176.466 174.600 -0.022 0.000 1.029 481 S CA 1.481 59.683 58.200 0.004 0.000 0.988 481 S CB -0.307 62.868 63.200 -0.042 0.000 0.838 481 S HN 0.493 nan 8.310 nan 0.000 0.462 482 I N 1.019 121.555 120.570 -0.056 0.000 2.179 482 I HA -0.155 4.025 4.170 0.018 0.000 0.242 482 I C 2.186 178.270 176.117 -0.055 0.000 1.088 482 I CA 0.917 62.178 61.300 -0.064 0.000 1.357 482 I CB -0.429 37.525 38.000 -0.076 0.000 1.051 482 I HN 0.135 nan 8.210 nan 0.000 0.409 483 V N 0.995 120.882 119.914 -0.046 0.000 2.343 483 V HA -0.322 3.808 4.120 0.018 0.000 0.247 483 V C 2.718 178.644 176.094 -0.279 0.000 1.051 483 V CA 2.012 64.238 62.300 -0.123 0.000 1.036 483 V CB -1.065 30.716 31.823 -0.070 0.000 0.654 483 V HN 0.512 nan 8.190 nan 0.000 0.451 484 A N 0.085 122.799 122.820 -0.178 0.000 1.908 484 A HA -0.337 3.994 4.320 0.018 0.000 0.218 484 A C 2.062 179.569 177.584 -0.128 0.000 1.181 484 A CA 2.430 54.365 52.037 -0.170 0.000 0.627 484 A CB -0.741 18.374 19.000 0.192 0.000 0.818 484 A HN 0.613 nan 8.150 nan 0.000 0.445 485 D N -1.111 119.244 120.400 -0.074 0.000 2.117 485 D HA -0.137 4.513 4.640 0.018 0.000 0.198 485 D C 2.164 178.420 176.300 -0.074 0.000 0.982 485 D CA 1.543 55.509 54.000 -0.057 0.000 0.828 485 D CB -0.172 40.604 40.800 -0.041 0.000 0.967 485 D HN 0.596 nan 8.370 nan 0.000 0.464 486 Q N -0.450 119.295 119.800 -0.093 0.000 2.079 486 Q HA -0.047 4.304 4.340 0.018 0.000 0.200 486 Q C 2.456 178.390 176.000 -0.110 0.000 0.974 486 Q CA 0.758 56.510 55.803 -0.085 0.000 0.840 486 Q CB -0.006 28.689 28.738 -0.073 0.000 0.898 486 Q HN 0.365 nan 8.270 nan 0.000 0.430 487 L N 0.624 121.739 121.223 -0.179 0.000 2.046 487 L HA -0.221 4.129 4.340 0.018 0.000 0.208 487 L C 2.548 179.348 176.870 -0.117 0.000 1.077 487 L CA 1.383 56.111 54.840 -0.187 0.000 0.747 487 L CB -0.449 41.405 42.059 -0.341 0.000 0.896 487 L HN 0.346 nan 8.230 nan 0.000 0.432 488 E N 0.903 121.041 120.200 -0.102 0.000 2.106 488 E HA -0.220 4.140 4.350 0.018 0.000 0.192 488 E C 1.591 178.167 176.600 -0.039 0.000 0.984 488 E CA 1.174 57.543 56.400 -0.052 0.000 0.806 488 E CB 0.151 29.831 29.700 -0.033 0.000 0.750 488 E HN 0.406 nan 8.360 nan 0.000 0.458 489 K N 0.388 120.762 120.400 -0.044 0.000 2.437 489 K HA 0.050 4.381 4.320 0.018 0.000 0.198 489 K C 0.090 176.671 176.600 -0.033 0.000 1.024 489 K CA 0.290 56.558 56.287 -0.031 0.000 1.148 489 K CB -0.004 32.480 32.500 -0.027 0.000 0.860 489 K HN 0.112 nan 8.250 nan 0.000 0.515 490 N N 1.918 120.592 118.700 -0.043 0.000 2.740 490 N HA -0.196 4.555 4.740 0.018 0.000 0.248 490 N C -1.353 174.132 175.510 -0.041 0.000 1.062 490 N CA 0.546 53.571 53.050 -0.041 0.000 0.704 490 N CB -0.436 38.034 38.487 -0.028 0.000 0.968 490 N HN 0.203 nan 8.380 nan 0.000 0.547 491 R N 0.022 120.494 120.500 -0.047 0.000 2.711 491 R HA 0.435 4.786 4.340 0.018 0.000 0.284 491 R C -0.344 175.921 176.300 -0.058 0.000 0.968 491 R CA -1.277 54.797 56.100 -0.043 0.000 0.924 491 R CB 1.123 31.407 30.300 -0.027 0.000 1.162 491 R HN 0.153 nan 8.270 nan 0.000 0.465 492 L N 4.120 125.303 121.223 -0.068 0.000 2.584 492 L HA 0.097 4.447 4.340 0.018 0.000 0.272 492 L C -2.206 174.626 176.870 -0.063 0.000 1.195 492 L CA -0.858 53.922 54.840 -0.100 0.000 0.920 492 L CB 0.001 41.972 42.059 -0.148 0.000 1.173 492 L HN 0.390 nan 8.230 nan 0.000 0.489 493 P HA 0.081 nan 4.420 nan 0.000 0.267 493 P C 0.073 177.386 177.300 0.022 0.000 1.200 493 P CA 0.135 63.222 63.100 -0.023 0.000 0.772 493 P CB 0.678 32.361 31.700 -0.029 0.000 0.855 494 S N 0.111 115.831 115.700 0.034 0.000 2.527 494 S HA 0.037 4.518 4.470 0.018 0.000 0.222 494 S C 0.719 175.375 174.600 0.093 0.000 0.985 494 S CA 0.127 58.362 58.200 0.059 0.000 0.921 494 S CB -0.009 63.221 63.200 0.051 0.000 0.772 494 S HN 0.241 nan 8.310 nan 0.000 0.529 495 V N 3.484 123.462 119.914 0.106 0.000 2.406 495 V HA 0.171 4.301 4.120 0.018 0.000 0.272 495 V C 0.326 176.500 176.094 0.134 0.000 1.043 495 V CA -0.751 61.655 62.300 0.176 0.000 0.915 495 V CB 0.611 32.566 31.823 0.221 0.000 0.988 495 V HN 0.432 nan 8.190 nan 0.000 0.466 496 H N 8.893 127.969 119.070 0.011 0.000 2.732 496 H HA 0.168 4.735 4.556 0.018 0.000 0.351 496 H C -1.594 173.598 175.328 -0.228 0.000 1.090 496 H CA -1.699 54.235 56.048 -0.190 0.000 1.431 496 H CB 2.101 31.616 29.762 -0.411 0.000 1.447 496 H HN 0.366 nan 8.280 nan 0.000 0.582 497 P HA -0.175 nan 4.420 nan 0.000 0.218 497 P C 1.147 178.574 177.300 0.210 0.000 1.148 497 P CA 1.366 64.380 63.100 -0.144 0.000 0.822 497 P CB 0.144 31.617 31.700 -0.377 0.000 0.784 498 H N -0.752 118.501 119.070 0.304 0.000 2.546 498 H HA -0.047 4.520 4.556 0.018 0.000 0.277 498 H C 1.420 176.777 175.328 0.048 0.000 1.004 498 H CA 1.344 57.508 56.048 0.193 0.000 1.231 498 H CB -0.694 29.156 29.762 0.146 0.000 1.382 498 H HN 0.335 nan 8.280 nan 0.000 0.580 499 H N -1.903 117.149 119.070 -0.031 0.000 2.622 499 H HA 0.102 4.668 4.556 0.017 0.000 0.269 499 H C 2.106 177.264 175.328 -0.284 0.000 0.977 499 H CA 0.435 56.330 56.048 -0.255 0.000 1.179 499 H CB 0.672 30.258 29.762 -0.293 0.000 1.458 499 H HN 0.345 nan 8.280 nan 0.000 0.531 500 S N 1.677 117.372 115.700 -0.008 0.000 2.447 500 S HA -0.171 4.310 4.470 0.018 0.000 0.233 500 S C 2.155 176.724 174.600 -0.052 0.000 1.006 500 S CA 0.759 58.964 58.200 0.010 0.000 0.957 500 S CB -0.168 63.078 63.200 0.077 0.000 0.773 500 S HN 0.440 nan 8.310 nan 0.000 0.507 501 M N 0.910 120.465 119.600 -0.075 0.000 2.549 501 M HA 0.171 4.662 4.480 0.018 0.000 0.260 501 M C 1.399 177.632 176.300 -0.112 0.000 1.076 501 M CA 1.238 56.504 55.300 -0.057 0.000 1.090 501 M CB -1.294 31.287 32.600 -0.030 0.000 1.418 501 M HN 0.343 nan 8.290 nan 0.000 0.486 502 L N -0.329 120.722 121.223 -0.286 0.000 2.492 502 L HA 0.096 4.446 4.340 0.018 0.000 0.223 502 L C -0.059 176.681 176.870 -0.217 0.000 1.132 502 L CA 0.152 54.789 54.840 -0.339 0.000 0.850 502 L CB -0.335 41.399 42.059 -0.542 0.000 0.966 502 L HN 0.142 nan 8.230 nan 0.000 0.454 503 Y N -0.980 119.344 120.300 0.040 0.000 2.524 503 Y HA 0.380 4.940 4.550 0.018 0.000 0.344 503 Y C -2.036 173.855 175.900 -0.014 0.000 1.012 503 Y CA -3.724 54.379 58.100 0.005 0.000 1.068 503 Y CB 0.208 38.676 38.460 0.014 0.000 1.249 503 Y HN -0.220 nan 8.280 nan 0.000 0.468 504 P HA 0.164 nan 4.420 nan 0.000 0.220 504 P C -0.628 176.664 177.300 -0.012 0.000 1.778 504 P CA 0.277 63.386 63.100 0.015 0.000 0.912 504 P CB -0.317 31.373 31.700 -0.017 0.000 1.861 505 L N 0.354 121.598 121.223 0.034 0.000 2.436 505 L HA 0.197 4.548 4.340 0.018 0.000 0.265 505 L C 1.415 178.206 176.870 -0.131 0.000 1.168 505 L CA -0.484 54.374 54.840 0.029 0.000 0.815 505 L CB 0.329 42.495 42.059 0.179 0.000 1.109 505 L HN 0.131 nan 8.230 nan 0.000 0.462 506 S N -0.193 115.351 115.700 -0.260 0.000 2.584 506 S HA 0.049 4.529 4.470 0.018 0.000 0.270 506 S C 1.086 175.568 174.600 -0.198 0.000 1.346 506 S CA -0.545 57.451 58.200 -0.341 0.000 1.018 506 S CB 0.501 63.431 63.200 -0.449 0.000 0.899 506 S HN 0.551 nan 8.310 nan 0.000 0.542 507 H N 1.840 120.882 119.070 -0.048 0.000 2.422 507 H HA -0.038 4.528 4.556 0.017 0.000 0.298 507 H C 2.339 177.673 175.328 0.011 0.000 1.098 507 H CA 1.556 57.585 56.048 -0.031 0.000 1.315 507 H CB -1.072 28.656 29.762 -0.057 0.000 1.382 507 H HN 0.849 nan 8.280 nan 0.000 0.523 508 G N 0.603 109.474 108.800 0.119 0.000 2.421 508 G HA2 -0.224 3.746 3.960 0.018 0.000 0.216 508 G HA3 -0.224 3.746 3.960 0.018 0.000 0.216 508 G C 1.384 176.450 174.900 0.276 0.000 1.171 508 G CA 0.392 45.583 45.100 0.150 0.000 0.775 508 G HN 0.201 nan 8.290 nan 0.000 0.543 509 F N 1.304 121.260 119.950 0.010 0.000 2.134 509 F HA 0.081 4.619 4.527 0.017 0.000 0.299 509 F C 2.849 178.661 175.800 0.019 0.000 1.097 509 F CA 0.720 58.725 58.000 0.010 0.000 1.264 509 F CB -0.619 38.382 39.000 0.002 0.000 1.001 509 F HN 0.068 nan 8.300 nan 0.000 0.479 510 R N 0.168 120.804 120.500 0.225 0.000 2.081 510 R HA -0.186 4.165 4.340 0.018 0.000 0.235 510 R C 2.222 178.583 176.300 0.101 0.000 1.131 510 R CA 1.562 57.744 56.100 0.136 0.000 0.960 510 R CB -0.476 29.891 30.300 0.113 0.000 0.856 510 R HN 0.220 nan 8.270 nan 0.000 0.436 511 K N 0.692 121.150 120.400 0.097 0.000 2.057 511 K HA -0.103 4.228 4.320 0.018 0.000 0.207 511 K C 2.059 178.699 176.600 0.065 0.000 1.049 511 K CA 1.352 57.682 56.287 0.071 0.000 0.931 511 K CB -0.066 32.469 32.500 0.057 0.000 0.714 511 K HN 0.153 nan 8.250 nan 0.000 0.440 512 A N 1.082 123.945 122.820 0.072 0.000 1.930 512 A HA -0.104 4.227 4.320 0.018 0.000 0.217 512 A C 2.038 179.622 177.584 0.001 0.000 1.175 512 A CA 1.294 53.350 52.037 0.031 0.000 0.627 512 A CB -0.510 18.501 19.000 0.017 0.000 0.815 512 A HN 0.332 nan 8.150 nan 0.000 0.443 513 I N -0.139 120.434 120.570 0.004 0.000 2.163 513 I HA -0.309 3.871 4.170 0.018 0.000 0.243 513 I C 2.996 179.107 176.117 -0.010 0.000 1.085 513 I CA 1.144 62.441 61.300 -0.005 0.000 1.347 513 I CB -0.365 37.632 38.000 -0.006 0.000 1.044 513 I HN 0.355 nan 8.210 nan 0.000 0.408 514 A N 0.251 123.063 122.820 -0.014 0.000 1.883 514 A HA -0.301 4.030 4.320 0.018 0.000 0.217 514 A C 2.331 179.921 177.584 0.009 0.000 1.186 514 A CA 2.128 54.154 52.037 -0.020 0.000 0.624 514 A CB -0.771 18.326 19.000 0.162 0.000 0.822 514 A HN 0.529 nan 8.150 nan 0.000 0.444 515 E N -0.730 119.487 120.200 0.029 0.000 2.160 515 E HA -0.239 4.122 4.350 0.018 0.000 0.195 515 E C 2.097 178.701 176.600 0.007 0.000 0.991 515 E CA 0.925 57.336 56.400 0.019 0.000 0.810 515 E CB -0.037 29.670 29.700 0.011 0.000 0.742 515 E HN 0.362 nan 8.360 nan 0.000 0.466 516 R N -0.074 120.418 120.500 -0.013 0.000 2.092 516 R HA -0.085 4.266 4.340 0.018 0.000 0.231 516 R C 2.187 178.417 176.300 -0.116 0.000 1.119 516 R CA 1.160 57.226 56.100 -0.057 0.000 0.970 516 R CB -0.837 29.416 30.300 -0.078 0.000 0.864 516 R HN 0.506 nan 8.270 nan 0.000 0.440 517 H N -0.838 118.083 119.070 -0.248 0.000 2.395 517 H HA -0.005 4.561 4.556 0.017 0.000 0.299 517 H C 2.015 177.294 175.328 -0.082 0.000 1.070 517 H CA 1.315 57.154 56.048 -0.347 0.000 1.356 517 H CB 0.031 29.217 29.762 -0.961 0.000 1.401 517 H HN 0.320 nan 8.280 nan 0.000 0.524 518 G N 1.514 110.413 108.800 0.165 0.000 2.440 518 G HA2 -0.286 3.685 3.960 0.018 0.000 0.218 518 G HA3 -0.286 3.685 3.960 0.018 0.000 0.218 518 G C 1.603 176.678 174.900 0.292 0.000 1.154 518 G CA 0.700 45.994 45.100 0.322 0.000 0.767 518 G HN 0.352 nan 8.290 nan 0.000 0.552 519 N N 0.468 119.247 118.700 0.132 0.000 2.223 519 N HA -0.025 4.726 4.740 0.018 0.000 0.185 519 N C 2.245 177.788 175.510 0.055 0.000 1.016 519 N CA 0.498 53.603 53.050 0.091 0.000 0.863 519 N CB -0.332 38.172 38.487 0.028 0.000 0.983 519 N HN 0.317 nan 8.380 nan 0.000 0.429 520 L N 0.016 121.246 121.223 0.013 0.000 2.042 520 L HA -0.210 4.141 4.340 0.018 0.000 0.210 520 L C 2.249 179.135 176.870 0.026 0.000 1.076 520 L CA 0.972 55.801 54.840 -0.018 0.000 0.749 520 L CB -0.456 41.549 42.059 -0.089 0.000 0.893 520 L HN 0.232 nan 8.230 nan 0.000 0.432 521 C N -0.409 118.944 119.300 0.090 0.000 2.446 521 C HA -0.132 4.338 4.460 0.018 0.000 0.277 521 C C 2.744 177.735 174.990 0.001 0.000 1.275 521 C CA 0.288 59.341 59.018 0.058 0.000 1.727 521 C CB -0.796 27.006 27.740 0.102 0.000 2.010 521 C HN 0.426 nan 8.230 nan 0.000 0.486 522 L N 0.836 122.096 121.223 0.061 0.000 2.017 522 L HA -0.180 4.171 4.340 0.018 0.000 0.208 522 L C 2.351 179.217 176.870 -0.008 0.000 1.073 522 L CA 1.572 56.431 54.840 0.031 0.000 0.745 522 L CB -0.712 41.414 42.059 0.112 0.000 0.894 522 L HN 0.307 nan 8.230 nan 0.000 0.432 523 D N 0.100 120.500 120.400 -0.000 0.000 2.104 523 D HA -0.189 4.461 4.640 0.018 0.000 0.194 523 D C 2.201 178.475 176.300 -0.044 0.000 0.994 523 D CA 1.229 55.216 54.000 -0.022 0.000 0.830 523 D CB -0.088 40.703 40.800 -0.016 0.000 0.959 523 D HN 0.256 nan 8.370 nan 0.000 0.452 524 K N 0.051 120.429 120.400 -0.037 0.000 2.057 524 K HA -0.118 4.213 4.320 0.018 0.000 0.207 524 K C 2.241 178.798 176.600 -0.071 0.000 1.049 524 K CA 1.109 57.370 56.287 -0.044 0.000 0.931 524 K CB -0.187 32.297 32.500 -0.028 0.000 0.714 524 K HN 0.315 nan 8.250 nan 0.000 0.440 525 I N -1.426 119.096 120.570 -0.081 0.000 3.059 525 I HA -0.038 4.142 4.170 0.018 0.000 0.270 525 I C 1.262 177.296 176.117 -0.139 0.000 1.238 525 I CA 0.944 62.183 61.300 -0.102 0.000 1.478 525 I CB -0.174 37.764 38.000 -0.104 0.000 1.097 525 I HN -0.096 nan 8.210 nan 0.000 0.455 526 N N 1.857 120.472 118.700 -0.142 0.000 2.289 526 N HA -0.121 4.630 4.740 0.018 0.000 0.184 526 N C 2.082 177.337 175.510 -0.426 0.000 1.016 526 N CA 1.906 54.836 53.050 -0.200 0.000 0.872 526 N CB -0.393 38.018 38.487 -0.126 0.000 0.973 526 N HN 0.597 nan 8.380 nan 0.000 0.433 527 V N -1.419 118.280 119.914 -0.359 0.000 3.380 527 V HA 0.055 4.185 4.120 0.018 0.000 0.268 527 V C 1.735 177.583 176.094 -0.410 0.000 1.168 527 V CA 0.886 62.910 62.300 -0.461 0.000 1.156 527 V CB -0.784 30.937 31.823 -0.169 0.000 0.785 527 V HN 0.112 nan 8.190 nan 0.000 0.487 528 L N -0.372 120.681 121.223 -0.284 0.000 2.395 528 L HA 0.171 4.522 4.340 0.018 0.000 0.218 528 L C 1.314 178.143 176.870 -0.067 0.000 1.130 528 L CA 0.827 55.591 54.840 -0.126 0.000 0.826 528 L CB -0.909 41.094 42.059 -0.093 0.000 0.941 528 L HN 0.476 nan 8.230 nan 0.000 0.451 529 H N -0.698 118.339 119.070 -0.055 0.000 2.690 529 H HA -0.183 4.383 4.556 0.018 0.000 0.309 529 H C 0.127 175.400 175.328 -0.091 0.000 1.138 529 H CA 0.356 56.366 56.048 -0.063 0.000 1.142 529 H CB -1.593 28.138 29.762 -0.052 0.000 1.410 529 H HN 0.348 nan 8.280 nan 0.000 0.409 530 K N 2.138 122.501 120.400 -0.062 0.000 2.298 530 K HA 0.199 4.530 4.320 0.018 0.000 0.280 530 K C -1.639 174.853 176.600 -0.181 0.000 1.032 530 K CA -1.477 54.723 56.287 -0.144 0.000 0.958 530 K CB 0.624 33.001 32.500 -0.205 0.000 0.978 530 K HN 0.131 nan 8.250 nan 0.000 0.472 531 P HA 0.148 nan 4.420 nan 0.000 0.272 531 P C -2.528 174.565 177.300 -0.346 0.000 1.230 531 P CA -1.117 61.847 63.100 -0.226 0.000 0.788 531 P CB -0.314 31.259 31.700 -0.211 0.000 0.949 532 P HA 0.088 nan 4.420 nan 0.000 0.269 532 P C -0.694 176.386 177.300 -0.367 0.000 1.209 532 P CA 0.224 63.178 63.100 -0.243 0.000 0.776 532 P CB 0.189 31.817 31.700 -0.120 0.000 0.876 533 Y N -0.164 119.933 120.300 -0.338 0.000 2.309 533 Y HA 0.126 4.687 4.550 0.018 0.000 0.327 533 Y C 1.468 177.033 175.900 -0.558 0.000 1.172 533 Y CA 0.058 57.844 58.100 -0.523 0.000 1.280 533 Y CB 0.523 38.609 38.460 -0.623 0.000 1.234 533 Y HN 0.334 nan 8.280 nan 0.000 0.512 534 E N 2.509 122.615 120.200 -0.157 0.000 2.257 534 E HA 0.101 4.462 4.350 0.018 0.000 0.278 534 E C -1.050 175.617 176.600 0.111 0.000 1.049 534 E CA -0.151 56.224 56.400 -0.041 0.000 0.876 534 E CB 0.277 30.015 29.700 0.063 0.000 1.035 534 E HN 0.616 nan 8.360 nan 0.000 0.419 535 H N 2.806 122.011 119.070 0.224 0.000 2.479 535 H HA 0.242 4.809 4.556 0.017 0.000 0.335 535 H C -1.848 173.615 175.328 0.224 0.000 1.142 535 H CA -2.320 53.858 56.048 0.216 0.000 1.234 535 H CB 0.712 30.599 29.762 0.207 0.000 1.503 535 H HN 0.406 nan 8.280 nan 0.000 0.510 536 P HA 0.003 nan 4.420 nan 0.000 0.267 536 P C -0.362 177.263 177.300 0.541 0.000 1.200 536 P CA -0.102 63.191 63.100 0.323 0.000 0.772 536 P CB 1.319 33.144 31.700 0.208 0.000 0.855 537 K N 0.549 121.209 120.400 0.433 0.000 2.374 537 K HA 0.127 4.458 4.320 0.018 0.000 0.202 537 K C -0.116 176.734 176.600 0.418 0.000 1.040 537 K CA 0.047 56.555 56.287 0.369 0.000 1.085 537 K CB 0.403 32.997 32.500 0.157 0.000 0.873 537 K HN 0.633 nan 8.250 nan 0.000 0.539 538 D N -1.805 118.922 120.400 0.546 0.000 2.838 538 D HA 0.121 4.771 4.640 0.018 0.000 0.334 538 D C -0.048 176.438 176.300 0.309 0.000 1.315 538 D CA -0.812 53.485 54.000 0.496 0.000 0.917 538 D CB 0.416 41.361 40.800 0.242 0.000 1.435 538 D HN -0.180 nan 8.370 nan 0.000 0.517 539 L N -0.195 121.094 121.223 0.110 0.000 2.910 539 L HA 0.351 4.701 4.340 0.018 0.000 0.252 539 L C 1.483 178.352 176.870 -0.002 0.000 1.195 539 L CA -0.413 54.380 54.840 -0.079 0.000 1.003 539 L CB -0.116 41.779 42.059 -0.272 0.000 1.328 539 L HN 0.261 nan 8.230 nan 0.000 0.540 540 K N 0.823 121.253 120.400 0.050 0.000 2.057 540 K HA -0.045 4.285 4.320 0.018 0.000 0.206 540 K C 1.824 178.441 176.600 0.029 0.000 1.050 540 K CA 1.169 57.478 56.287 0.036 0.000 0.935 540 K CB -0.016 32.512 32.500 0.046 0.000 0.715 540 K HN 0.294 nan 8.250 nan 0.000 0.439 541 L N 1.248 122.495 121.223 0.039 0.000 2.465 541 L HA -0.069 4.281 4.340 0.018 0.000 0.224 541 L C 1.565 178.446 176.870 0.019 0.000 1.145 541 L CA 0.745 55.599 54.840 0.023 0.000 0.834 541 L CB -0.267 41.800 42.059 0.014 0.000 0.944 541 L HN 0.173 nan 8.230 nan 0.000 0.451 542 S N -2.599 113.117 115.700 0.028 0.000 2.574 542 S HA 0.092 4.573 4.470 0.018 0.000 0.242 542 S C 0.464 175.066 174.600 0.004 0.000 0.982 542 S CA -0.271 57.947 58.200 0.030 0.000 0.977 542 S CB 0.094 63.338 63.200 0.073 0.000 0.814 542 S HN 0.366 nan 8.310 nan 0.000 0.464 543 D N 1.219 121.618 120.400 -0.001 0.000 2.772 543 D HA -0.159 4.492 4.640 0.018 0.000 0.233 543 D C 1.081 177.359 176.300 -0.037 0.000 1.143 543 D CA 1.403 55.397 54.000 -0.011 0.000 0.700 543 D CB -1.646 39.153 40.800 -0.002 0.000 1.076 543 D HN 1.070 nan 8.370 nan 0.000 0.430 544 G N -0.614 108.151 108.800 -0.059 0.000 2.179 544 G HA2 -0.356 3.615 3.960 0.018 0.000 0.260 544 G HA3 -0.356 3.615 3.960 0.018 0.000 0.260 544 G C 0.400 175.189 174.900 -0.184 0.000 0.977 544 G CA 0.472 45.511 45.100 -0.102 0.000 0.641 544 G HN 0.609 nan 8.290 nan 0.000 0.533 545 R N -0.582 119.814 120.500 -0.173 0.000 2.428 545 R HA 0.579 4.929 4.340 0.018 0.000 0.294 545 R C -0.280 175.818 176.300 -0.336 0.000 1.000 545 R CA -0.910 55.048 56.100 -0.237 0.000 0.960 545 R CB 1.566 31.807 30.300 -0.098 0.000 1.076 545 R HN 0.173 nan 8.270 nan 0.000 0.475 546 L N 3.349 124.262 121.223 -0.517 0.000 2.281 546 L HA 0.211 4.562 4.340 0.018 0.000 0.285 546 L C -0.087 176.729 176.870 -0.089 0.000 1.074 546 L CA 0.156 54.679 54.840 -0.528 0.000 0.817 546 L CB 0.521 42.209 42.059 -0.619 0.000 1.168 546 L HN 0.384 nan 8.230 nan 0.000 0.434 547 R N 4.395 125.020 120.500 0.209 0.000 2.210 547 R HA 0.450 4.800 4.340 0.018 0.000 0.338 547 R C -1.112 175.172 176.300 -0.026 0.000 1.062 547 R CA -0.494 55.688 56.100 0.136 0.000 0.902 547 R CB 0.840 31.104 30.300 -0.060 0.000 1.050 547 R HN 0.431 nan 8.270 nan 0.000 0.461 548 V N 2.314 122.217 119.914 -0.017 0.000 2.417 548 V HA 0.476 4.606 4.120 0.018 0.000 0.291 548 V C 0.525 176.524 176.094 -0.159 0.000 1.024 548 V CA -0.831 61.309 62.300 -0.267 0.000 0.861 548 V CB 1.911 33.419 31.823 -0.525 0.000 0.985 548 V HN 0.909 nan 8.190 nan 0.000 0.436 549 G N 3.408 112.099 108.800 -0.182 0.000 2.437 549 G HA2 0.564 4.535 3.960 0.018 0.000 0.315 549 G HA3 0.564 4.535 3.960 0.018 0.000 0.315 549 G C -1.296 173.633 174.900 0.048 0.000 1.210 549 G CA -0.290 44.872 45.100 0.103 0.000 0.943 549 G HN 0.512 nan 8.290 nan 0.000 0.471 550 Y N 2.003 122.523 120.300 0.367 0.000 2.367 550 Y HA 0.379 4.939 4.550 0.017 0.000 0.342 550 Y C 0.313 176.533 175.900 0.534 0.000 0.979 550 Y CA -0.537 57.838 58.100 0.458 0.000 1.161 550 Y CB 1.856 40.635 38.460 0.531 0.000 1.155 550 Y HN 0.262 nan 8.280 nan 0.000 0.503 551 V N 3.322 123.581 119.914 0.575 0.000 2.370 551 V HA 0.608 4.739 4.120 0.018 0.000 0.283 551 V C -0.238 175.987 176.094 0.217 0.000 1.023 551 V CA -0.439 62.114 62.300 0.422 0.000 0.857 551 V CB 1.320 33.369 31.823 0.378 0.000 0.985 551 V HN 0.742 nan 8.190 nan 0.000 0.443 552 S N 2.525 118.205 115.700 -0.033 0.000 2.533 552 S HA 0.371 4.851 4.470 0.018 0.000 0.271 552 S C 0.628 175.011 174.600 -0.363 0.000 1.143 552 S CA 0.103 58.077 58.200 -0.377 0.000 0.891 552 S CB 2.136 64.769 63.200 -0.946 0.000 1.105 552 S HN 0.954 nan 8.310 nan 0.000 0.468 553 S N 1.610 117.150 115.700 -0.267 0.000 2.593 553 S HA 0.206 4.687 4.470 0.018 0.000 0.217 553 S C -0.061 174.385 174.600 -0.257 0.000 0.966 553 S CA 0.064 58.154 58.200 -0.183 0.000 0.914 553 S CB -0.149 62.975 63.200 -0.127 0.000 0.776 553 S HN 0.656 nan 8.310 nan 0.000 0.523 554 D N 1.031 121.168 120.400 -0.437 0.000 2.593 554 D HA 0.241 4.892 4.640 0.018 0.000 0.241 554 D C -1.061 175.115 176.300 -0.207 0.000 1.257 554 D CA -0.303 53.444 54.000 -0.422 0.000 0.828 554 D CB -0.082 40.303 40.800 -0.691 0.000 1.049 554 D HN 0.320 nan 8.370 nan 0.000 0.490 555 F N 1.822 121.812 119.950 0.067 0.000 2.509 555 F HA 0.497 5.031 4.527 0.013 0.000 0.350 555 F C 1.458 177.354 175.800 0.160 0.000 1.220 555 F CA -0.355 57.739 58.000 0.156 0.000 1.151 555 F CB 0.554 39.736 39.000 0.303 0.000 1.379 555 F HN -0.008 nan 8.300 nan 0.000 0.610 556 G N 2.222 111.207 108.800 0.308 0.000 2.351 556 G HA2 0.008 3.979 3.960 0.018 0.000 0.279 556 G HA3 0.008 3.979 3.960 0.018 0.000 0.279 556 G C -1.344 173.672 174.900 0.194 0.000 1.297 556 G CA -1.218 44.052 45.100 0.283 0.000 0.886 556 G HN 0.288 nan 8.290 nan 0.000 0.493 557 N N 1.049 119.894 118.700 0.241 0.000 2.466 557 N HA 0.376 5.126 4.740 0.018 0.000 0.263 557 N C -0.324 175.169 175.510 -0.028 0.000 1.178 557 N CA 0.152 53.275 53.050 0.122 0.000 0.983 557 N CB -0.471 38.219 38.487 0.338 0.000 1.331 557 N HN 0.727 nan 8.380 nan 0.000 0.500 558 H N 2.626 121.368 119.070 -0.546 0.000 3.094 558 H HA 0.217 4.783 4.556 0.016 0.000 0.346 558 H C -2.343 172.408 175.328 -0.961 0.000 1.238 558 H CA -1.181 54.568 56.048 -0.498 0.000 1.209 558 H CB 2.063 31.675 29.762 -0.251 0.000 1.911 558 H HN 0.164 nan 8.280 nan 0.000 0.540 559 P HA -0.160 nan 4.420 nan 0.000 0.217 559 P C 1.286 178.423 177.300 -0.272 0.000 1.151 559 P CA 2.106 64.900 63.100 -0.510 0.000 0.849 559 P CB 0.114 31.643 31.700 -0.285 0.000 0.787 560 T N -1.077 113.482 114.554 0.009 0.000 2.684 560 T HA -0.130 4.231 4.350 0.018 0.000 0.267 560 T C 1.962 176.588 174.700 -0.124 0.000 1.036 560 T CA 1.932 64.003 62.100 -0.049 0.000 1.148 560 T CB -0.871 67.971 68.868 -0.043 0.000 0.863 560 T HN 0.132 nan 8.240 nan 0.000 0.436 561 S N 0.265 115.874 115.700 -0.152 0.000 2.402 561 S HA -0.076 4.404 4.470 0.018 0.000 0.229 561 S C 1.650 176.204 174.600 -0.076 0.000 1.021 561 S CA 0.788 58.948 58.200 -0.067 0.000 0.974 561 S CB -0.365 62.821 63.200 -0.024 0.000 0.800 561 S HN 0.704 nan 8.310 nan 0.000 0.484 562 H N 0.496 119.420 119.070 -0.243 0.000 2.518 562 H HA 0.086 4.651 4.556 0.015 0.000 0.289 562 H C 1.680 176.922 175.328 -0.142 0.000 1.051 562 H CA 0.664 56.579 56.048 -0.222 0.000 1.280 562 H CB -0.068 29.572 29.762 -0.205 0.000 1.380 562 H HN 0.289 nan 8.280 nan 0.000 0.566 563 L N -0.160 121.043 121.223 -0.033 0.000 2.200 563 L HA -0.005 4.346 4.340 0.018 0.000 0.200 563 L C 1.469 178.258 176.870 -0.134 0.000 1.072 563 L CA 0.507 55.283 54.840 -0.107 0.000 0.787 563 L CB 0.038 41.940 42.059 -0.262 0.000 0.957 563 L HN 0.360 nan 8.230 nan 0.000 0.459 564 M N -1.521 118.020 119.600 -0.099 0.000 2.412 564 M HA 0.160 4.651 4.480 0.018 0.000 0.315 564 M C 1.441 177.771 176.300 0.050 0.000 1.092 564 M CA 0.201 55.482 55.300 -0.031 0.000 0.974 564 M CB -0.455 32.144 32.600 -0.001 0.000 1.437 564 M HN 0.117 nan 8.290 nan 0.000 0.524 565 Q N -0.021 119.817 119.800 0.064 0.000 2.297 565 Q HA -0.034 4.316 4.340 0.018 0.000 0.208 565 Q C 1.043 177.073 176.000 0.049 0.000 0.981 565 Q CA 1.874 57.738 55.803 0.102 0.000 0.876 565 Q CB -0.584 28.258 28.738 0.174 0.000 0.921 565 Q HN 0.548 nan 8.270 nan 0.000 0.446 566 S N 0.350 116.061 115.700 0.017 0.000 2.496 566 S HA 0.139 4.619 4.470 0.018 0.000 0.224 566 S C 1.694 176.289 174.600 -0.008 0.000 0.996 566 S CA 0.195 58.393 58.200 -0.004 0.000 0.927 566 S CB -0.032 63.155 63.200 -0.021 0.000 0.774 566 S HN 0.338 nan 8.310 nan 0.000 0.524 567 I N 2.031 122.601 120.570 -0.000 0.000 2.252 567 I HA -0.101 4.080 4.170 0.018 0.000 0.245 567 I C -1.002 175.097 176.117 -0.030 0.000 1.102 567 I CA 1.037 62.316 61.300 -0.035 0.000 1.385 567 I CB -1.282 36.734 38.000 0.027 0.000 1.064 567 I HN 0.165 nan 8.210 nan 0.000 0.414 568 P HA -0.153 nan 4.420 nan 0.000 0.215 568 P C 1.474 178.858 177.300 0.141 0.000 1.153 568 P CA 1.686 64.889 63.100 0.171 0.000 0.853 568 P CB -0.205 31.538 31.700 0.071 0.000 0.788 569 G N -1.729 107.100 108.800 0.049 0.000 2.744 569 G HA2 -0.120 3.851 3.960 0.018 0.000 0.211 569 G HA3 -0.120 3.851 3.960 0.018 0.000 0.211 569 G C 1.222 176.134 174.900 0.021 0.000 1.143 569 G CA 0.201 45.318 45.100 0.028 0.000 0.788 569 G HN 0.237 nan 8.290 nan 0.000 0.534 570 M N 0.320 119.914 119.600 -0.010 0.000 2.495 570 M HA 0.197 4.688 4.480 0.018 0.000 0.237 570 M C 0.260 176.520 176.300 -0.066 0.000 1.131 570 M CA -0.093 55.179 55.300 -0.045 0.000 1.032 570 M CB 0.239 32.792 32.600 -0.078 0.000 1.513 570 M HN 0.040 nan 8.290 nan 0.000 0.488 571 H N 1.471 120.544 119.070 0.005 0.000 2.897 571 H HA 0.030 4.596 4.556 0.017 0.000 0.347 571 H C -0.064 175.293 175.328 0.048 0.000 1.068 571 H CA 0.503 56.544 56.048 -0.012 0.000 1.426 571 H CB 0.445 30.224 29.762 0.028 0.000 1.410 571 H HN 0.051 nan 8.280 nan 0.000 0.597 572 N N 5.283 124.125 118.700 0.237 0.000 2.399 572 N HA 0.012 4.762 4.740 0.018 0.000 0.259 572 N C -1.719 173.962 175.510 0.284 0.000 1.160 572 N CA -1.684 51.510 53.050 0.240 0.000 0.946 572 N CB 0.792 39.438 38.487 0.264 0.000 1.156 572 N HN 0.309 nan 8.380 nan 0.000 0.489 573 P HA -0.086 nan 4.420 nan 0.000 0.226 573 P C 0.471 177.823 177.300 0.087 0.000 1.153 573 P CA 0.749 63.920 63.100 0.119 0.000 0.777 573 P CB 0.406 32.141 31.700 0.059 0.000 0.794 574 D N -0.051 120.400 120.400 0.085 0.000 2.264 574 D HA -0.117 4.534 4.640 0.018 0.000 0.208 574 D C 1.548 177.846 176.300 -0.003 0.000 0.966 574 D CA 1.122 55.147 54.000 0.040 0.000 0.864 574 D CB 0.070 40.895 40.800 0.042 0.000 0.933 574 D HN -0.044 nan 8.370 nan 0.000 0.499 575 K N -1.238 119.170 120.400 0.013 0.000 2.450 575 K HA 0.165 4.495 4.320 0.018 0.000 0.206 575 K C -0.536 175.695 176.600 -0.615 0.000 1.148 575 K CA -0.034 56.100 56.287 -0.255 0.000 1.014 575 K CB 1.216 33.567 32.500 -0.248 0.000 0.966 575 K HN 0.095 nan 8.250 nan 0.000 0.566 576 F N 0.666 120.621 119.950 0.009 0.000 2.588 576 F HA 0.369 4.907 4.527 0.017 0.000 0.310 576 F C -0.258 175.534 175.800 -0.015 0.000 1.082 576 F CA -0.964 57.024 58.000 -0.019 0.000 0.929 576 F CB 2.282 41.272 39.000 -0.017 0.000 1.254 576 F HN -0.254 nan 8.300 nan 0.000 0.455 577 E N 2.028 122.327 120.200 0.165 0.000 2.216 577 E HA 0.577 4.937 4.350 0.018 0.000 0.260 577 E C -1.829 174.863 176.600 0.154 0.000 0.880 577 E CA -0.558 55.918 56.400 0.126 0.000 0.765 577 E CB 1.819 31.636 29.700 0.196 0.000 1.174 577 E HN 0.442 nan 8.360 nan 0.000 0.417 578 V N 5.667 125.585 119.914 0.006 0.000 2.394 578 V HA 0.391 4.522 4.120 0.018 0.000 0.282 578 V C -0.572 175.492 176.094 -0.049 0.000 1.031 578 V CA -0.379 61.956 62.300 0.058 0.000 0.881 578 V CB 0.568 32.443 31.823 0.087 0.000 0.982 578 V HN 0.558 nan 8.190 nan 0.000 0.451 579 F N 2.912 122.867 119.950 0.008 0.000 2.444 579 F HA 0.485 5.022 4.527 0.017 0.000 0.342 579 F C 0.264 175.944 175.800 -0.200 0.000 1.121 579 F CA -0.527 57.386 58.000 -0.145 0.000 0.997 579 F CB 1.447 40.294 39.000 -0.255 0.000 1.130 579 F HN 0.348 nan 8.300 nan 0.000 0.454 580 C N 3.527 122.704 119.300 -0.205 0.000 2.281 580 C HA 0.428 4.899 4.460 0.018 0.000 0.325 580 C C -0.659 173.980 174.990 -0.584 0.000 1.282 580 C CA -1.045 57.821 59.018 -0.252 0.000 1.640 580 C CB -0.582 26.880 27.740 -0.462 0.000 2.288 580 C HN 0.624 nan 8.230 nan 0.000 0.507 581 Y N 2.203 122.522 120.300 0.030 0.000 2.491 581 Y HA 0.492 5.052 4.550 0.017 0.000 0.334 581 Y C 0.733 176.688 175.900 0.091 0.000 0.969 581 Y CA -0.196 57.887 58.100 -0.029 0.000 1.241 581 Y CB 0.533 39.000 38.460 0.012 0.000 1.105 581 Y HN 0.792 nan 8.280 nan 0.000 0.503 582 A N 4.119 126.970 122.820 0.053 0.000 2.366 582 A HA 0.407 4.737 4.320 0.018 0.000 0.272 582 A C 0.503 178.191 177.584 0.174 0.000 1.135 582 A CA -0.376 51.815 52.037 0.256 0.000 0.804 582 A CB 0.318 19.530 19.000 0.353 0.000 1.064 582 A HN 1.013 nan 8.150 nan 0.000 0.499 583 L N 2.141 123.435 121.223 0.120 0.000 2.607 583 L HA 0.116 4.467 4.340 0.018 0.000 0.228 583 L C 0.880 177.797 176.870 0.077 0.000 1.123 583 L CA 0.390 55.277 54.840 0.078 0.000 0.890 583 L CB -0.268 41.812 42.059 0.036 0.000 1.103 583 L HN 0.779 nan 8.230 nan 0.000 0.468 584 S N -0.766 115.000 115.700 0.110 0.000 2.566 584 S HA 0.657 5.137 4.470 0.018 0.000 0.298 584 S C -2.728 171.964 174.600 0.153 0.000 1.083 584 S CA -1.562 56.702 58.200 0.107 0.000 0.978 584 S CB 2.067 65.316 63.200 0.081 0.000 1.073 584 S HN -0.187 nan 8.310 nan 0.000 0.491 585 P HA 0.138 nan 4.420 nan 0.000 0.270 585 P C -0.723 176.662 177.300 0.142 0.000 1.223 585 P CA -0.116 63.062 63.100 0.129 0.000 0.785 585 P CB 0.248 32.005 31.700 0.095 0.000 0.923 586 D N 1.218 121.697 120.400 0.131 0.000 2.401 586 D HA -0.043 4.607 4.640 0.018 0.000 0.254 586 D C 0.555 176.912 176.300 0.094 0.000 1.192 586 D CA 0.055 54.121 54.000 0.111 0.000 0.885 586 D CB 0.142 40.982 40.800 0.066 0.000 1.147 586 D HN 0.270 nan 8.370 nan 0.000 0.478 587 D N 2.560 123.026 120.400 0.110 0.000 2.328 587 D HA 0.112 4.762 4.640 0.018 0.000 0.221 587 D C 1.420 177.773 176.300 0.087 0.000 1.072 587 D CA 0.364 54.426 54.000 0.104 0.000 0.850 587 D CB -0.223 40.655 40.800 0.129 0.000 0.922 587 D HN 0.590 nan 8.370 nan 0.000 0.516 588 G N 0.307 109.146 108.800 0.065 0.000 2.184 588 G HA2 -0.289 3.682 3.960 0.018 0.000 0.264 588 G HA3 -0.289 3.682 3.960 0.018 0.000 0.264 588 G C 0.517 175.436 174.900 0.031 0.000 0.975 588 G CA 0.756 45.879 45.100 0.038 0.000 0.642 588 G HN 0.806 nan 8.290 nan 0.000 0.536 589 T N -2.065 112.530 114.554 0.068 0.000 2.899 589 T HA 0.538 4.899 4.350 0.018 0.000 0.284 589 T C 1.299 175.971 174.700 -0.048 0.000 1.004 589 T CA 0.108 62.236 62.100 0.047 0.000 1.043 589 T CB 1.222 70.222 68.868 0.219 0.000 1.013 589 T HN -0.047 nan 8.240 nan 0.000 0.518 590 N N 0.208 118.774 118.700 -0.223 0.000 2.364 590 N HA -0.009 4.742 4.740 0.018 0.000 0.183 590 N C 1.217 176.576 175.510 -0.253 0.000 1.022 590 N CA 0.697 53.576 53.050 -0.284 0.000 0.883 590 N CB -0.702 37.557 38.487 -0.381 0.000 0.965 590 N HN 0.640 nan 8.380 nan 0.000 0.438 591 F N 0.900 120.868 119.950 0.031 0.000 2.134 591 F HA -0.059 4.476 4.527 0.014 0.000 0.299 591 F C 2.487 178.312 175.800 0.043 0.000 1.097 591 F CA 0.797 58.831 58.000 0.058 0.000 1.264 591 F CB -0.449 38.626 39.000 0.126 0.000 1.001 591 F HN -0.013 nan 8.300 nan 0.000 0.479 592 R N 0.890 121.512 120.500 0.204 0.000 2.073 592 R HA -0.053 4.297 4.340 0.018 0.000 0.229 592 R C 1.977 178.217 176.300 -0.099 0.000 1.120 592 R CA 1.239 57.389 56.100 0.084 0.000 0.967 592 R CB -1.029 29.331 30.300 0.101 0.000 0.862 592 R HN 0.143 nan 8.270 nan 0.000 0.436 593 V N 1.525 121.385 119.914 -0.091 0.000 2.282 593 V HA -0.299 3.832 4.120 0.018 0.000 0.249 593 V C 2.447 178.455 176.094 -0.143 0.000 1.057 593 V CA 2.354 64.571 62.300 -0.138 0.000 1.032 593 V CB -0.595 31.159 31.823 -0.114 0.000 0.645 593 V HN 0.434 nan 8.190 nan 0.000 0.447 594 K N -0.172 120.171 120.400 -0.095 0.000 2.002 594 K HA -0.156 4.174 4.320 0.018 0.000 0.209 594 K C 2.069 178.619 176.600 -0.085 0.000 1.048 594 K CA 1.799 58.040 56.287 -0.076 0.000 0.930 594 K CB -0.208 32.271 32.500 -0.035 0.000 0.714 594 K HN 0.330 nan 8.250 nan 0.000 0.438 595 V N 1.563 121.430 119.914 -0.079 0.000 2.427 595 V HA -0.256 3.875 4.120 0.018 0.000 0.248 595 V C 2.348 178.337 176.094 -0.174 0.000 1.051 595 V CA 1.772 64.012 62.300 -0.101 0.000 1.048 595 V CB -0.377 31.377 31.823 -0.115 0.000 0.666 595 V HN 0.399 nan 8.190 nan 0.000 0.456 596 M N -0.084 119.255 119.600 -0.434 0.000 2.159 596 M HA -0.127 4.364 4.480 0.018 0.000 0.263 596 M C 2.287 178.438 176.300 -0.249 0.000 1.063 596 M CA 2.032 56.974 55.300 -0.596 0.000 1.110 596 M CB -0.500 31.620 32.600 -0.800 0.000 1.374 596 M HN 0.398 nan 8.290 nan 0.000 0.411 597 A N -0.003 122.706 122.820 -0.185 0.000 1.970 597 A HA -0.086 4.245 4.320 0.018 0.000 0.216 597 A C 1.838 179.366 177.584 -0.094 0.000 1.170 597 A CA 1.238 53.201 52.037 -0.124 0.000 0.645 597 A CB -0.286 18.650 19.000 -0.106 0.000 0.816 597 A HN 0.526 nan 8.150 nan 0.000 0.447 598 E N -0.483 119.669 120.200 -0.079 0.000 2.389 598 E HA 0.320 4.680 4.350 0.018 0.000 0.199 598 E C 0.763 177.337 176.600 -0.043 0.000 0.978 598 E CA 0.144 56.512 56.400 -0.053 0.000 0.912 598 E CB 0.188 29.867 29.700 -0.035 0.000 0.907 598 E HN 0.527 nan 8.360 nan 0.000 0.494 599 A N 1.350 124.148 122.820 -0.037 0.000 2.425 599 A HA 0.057 4.388 4.320 0.018 0.000 0.242 599 A C 0.474 177.969 177.584 -0.148 0.000 1.077 599 A CA -0.113 51.902 52.037 -0.038 0.000 0.781 599 A CB 0.100 19.111 19.000 0.018 0.000 1.020 599 A HN 0.149 nan 8.150 nan 0.000 0.494 600 N N -0.001 118.549 118.700 -0.250 0.000 2.244 600 N HA -0.052 4.699 4.740 0.018 0.000 0.183 600 N C -0.118 174.860 175.510 -0.885 0.000 1.016 600 N CA 1.255 53.985 53.050 -0.533 0.000 0.866 600 N CB -0.011 38.130 38.487 -0.578 0.000 0.980 600 N HN 0.721 nan 8.380 nan 0.000 0.430 601 H N -1.468 117.388 119.070 -0.358 0.000 2.865 601 H HA 0.252 4.818 4.556 0.016 0.000 0.362 601 H C -1.663 173.564 175.328 -0.169 0.000 1.114 601 H CA -0.715 55.140 56.048 -0.323 0.000 1.208 601 H CB 1.365 30.751 29.762 -0.627 0.000 1.727 601 H HN -0.062 nan 8.280 nan 0.000 0.534 602 F N 2.907 122.799 119.950 -0.096 0.000 2.507 602 F HA 0.468 5.008 4.527 0.021 0.000 0.328 602 F C -1.328 174.435 175.800 -0.063 0.000 1.136 602 F CA -0.793 57.138 58.000 -0.115 0.000 0.930 602 F CB 0.787 39.720 39.000 -0.113 0.000 1.166 602 F HN 0.303 nan 8.300 nan 0.000 0.436 603 I N 5.122 125.477 120.570 -0.358 0.000 2.410 603 I HA 0.223 4.404 4.170 0.018 0.000 0.286 603 I C -0.738 175.342 176.117 -0.062 0.000 1.009 603 I CA -0.542 60.695 61.300 -0.104 0.000 1.111 603 I CB 1.436 39.392 38.000 -0.074 0.000 1.262 603 I HN 0.386 nan 8.210 nan 0.000 0.443 604 D N 6.626 127.101 120.400 0.125 0.000 2.453 604 D HA 0.186 4.837 4.640 0.018 0.000 0.223 604 D C 0.809 177.188 176.300 0.132 0.000 1.183 604 D CA 0.134 54.236 54.000 0.172 0.000 0.933 604 D CB 0.672 41.607 40.800 0.225 0.000 1.038 604 D HN 0.488 nan 8.370 nan 0.000 0.513 605 L N 2.331 123.629 121.223 0.126 0.000 2.552 605 L HA -0.075 4.275 4.340 0.018 0.000 0.227 605 L C 2.309 179.230 176.870 0.086 0.000 1.146 605 L CA 0.368 55.270 54.840 0.104 0.000 0.858 605 L CB -0.304 41.813 42.059 0.098 0.000 0.969 605 L HN 0.339 nan 8.230 nan 0.000 0.451 606 S N -0.638 115.123 115.700 0.101 0.000 2.442 606 S HA -0.184 4.297 4.470 0.018 0.000 0.236 606 S C 1.708 176.352 174.600 0.074 0.000 1.007 606 S CA 0.710 58.961 58.200 0.086 0.000 0.965 606 S CB -0.139 63.121 63.200 0.100 0.000 0.773 606 S HN 0.476 nan 8.310 nan 0.000 0.504 607 Q N 0.373 120.220 119.800 0.079 0.000 2.403 607 Q HA 0.337 4.688 4.340 0.018 0.000 0.203 607 Q C 0.163 176.195 176.000 0.054 0.000 0.932 607 Q CA 0.390 56.232 55.803 0.066 0.000 0.945 607 Q CB 0.116 28.898 28.738 0.073 0.000 1.045 607 Q HN 0.664 nan 8.270 nan 0.000 0.511 608 I N 2.575 123.176 120.570 0.051 0.000 2.668 608 I HA 0.134 4.314 4.170 0.018 0.000 0.276 608 I C -1.660 174.475 176.117 0.028 0.000 1.139 608 I CA -1.501 59.822 61.300 0.038 0.000 1.133 608 I CB 1.445 39.467 38.000 0.037 0.000 1.327 608 I HN -0.180 nan 8.210 nan 0.000 0.520 609 P HA -0.121 nan 4.420 nan 0.000 0.219 609 P C 0.863 178.171 177.300 0.013 0.000 1.150 609 P CA 0.644 63.758 63.100 0.023 0.000 0.814 609 P CB 0.117 31.831 31.700 0.025 0.000 0.787 610 C N 2.529 121.835 119.300 0.010 0.000 2.657 610 C HA 0.156 4.626 4.460 0.018 0.000 0.404 610 C C 2.026 177.010 174.990 -0.009 0.000 1.369 610 C CA -0.507 58.512 59.018 0.001 0.000 1.665 610 C CB -1.631 26.111 27.740 0.004 0.000 2.453 610 C HN 0.169 nan 8.230 nan 0.000 0.599 611 N N 3.605 122.294 118.700 -0.018 0.000 2.289 611 N HA -0.065 4.686 4.740 0.018 0.000 0.184 611 N C 1.898 177.385 175.510 -0.038 0.000 1.016 611 N CA 1.549 54.577 53.050 -0.037 0.000 0.872 611 N CB -0.208 38.253 38.487 -0.043 0.000 0.973 611 N HN 0.957 nan 8.380 nan 0.000 0.433 612 G N 1.396 110.183 108.800 -0.021 0.000 2.404 612 G HA2 -0.211 3.760 3.960 0.018 0.000 0.215 612 G HA3 -0.211 3.760 3.960 0.018 0.000 0.215 612 G C 1.622 176.529 174.900 0.010 0.000 1.174 612 G CA 0.550 45.647 45.100 -0.004 0.000 0.780 612 G HN 0.300 nan 8.290 nan 0.000 0.537 613 K N 0.630 121.032 120.400 0.003 0.000 2.097 613 K HA 0.099 4.430 4.320 0.018 0.000 0.205 613 K C 2.903 179.499 176.600 -0.007 0.000 1.050 613 K CA 0.909 57.200 56.287 0.008 0.000 0.938 613 K CB -0.173 32.334 32.500 0.011 0.000 0.718 613 K HN 0.264 nan 8.250 nan 0.000 0.442 614 A N 1.615 124.418 122.820 -0.027 0.000 1.898 614 A HA -0.085 4.245 4.320 0.018 0.000 0.216 614 A C 2.392 179.895 177.584 -0.135 0.000 1.181 614 A CA 1.746 53.746 52.037 -0.062 0.000 0.620 614 A CB -0.665 18.298 19.000 -0.062 0.000 0.819 614 A HN 0.315 nan 8.150 nan 0.000 0.442 615 A N -0.026 122.715 122.820 -0.131 0.000 1.933 615 A HA -0.165 4.166 4.320 0.018 0.000 0.218 615 A C 1.731 179.201 177.584 -0.189 0.000 1.175 615 A CA 1.877 53.790 52.037 -0.206 0.000 0.628 615 A CB -0.565 18.370 19.000 -0.107 0.000 0.814 615 A HN 0.446 nan 8.150 nan 0.000 0.444 616 D N -0.644 119.750 120.400 -0.010 0.000 2.117 616 D HA -0.150 4.500 4.640 0.018 0.000 0.197 616 D C 2.085 178.380 176.300 -0.010 0.000 0.987 616 D CA 1.445 55.487 54.000 0.071 0.000 0.829 616 D CB -0.244 40.617 40.800 0.100 0.000 0.961 616 D HN 0.378 nan 8.370 nan 0.000 0.460 617 R N 0.851 121.322 120.500 -0.049 0.000 2.073 617 R HA -0.027 4.323 4.340 0.018 0.000 0.234 617 R C 2.254 178.485 176.300 -0.116 0.000 1.134 617 R CA 0.987 57.060 56.100 -0.044 0.000 0.952 617 R CB -0.779 29.521 30.300 -0.001 0.000 0.850 617 R HN 0.189 nan 8.270 nan 0.000 0.433 618 I N 0.006 120.410 120.570 -0.276 0.000 2.163 618 I HA -0.324 3.857 4.170 0.018 0.000 0.243 618 I C 2.561 178.446 176.117 -0.388 0.000 1.085 618 I CA 1.848 62.864 61.300 -0.473 0.000 1.347 618 I CB -0.630 36.929 38.000 -0.736 0.000 1.044 618 I HN 0.413 nan 8.210 nan 0.000 0.408 619 H N 1.228 120.020 119.070 -0.462 0.000 2.389 619 H HA -0.206 4.360 4.556 0.017 0.000 0.299 619 H C 2.177 177.351 175.328 -0.257 0.000 1.081 619 H CA 1.762 57.553 56.048 -0.430 0.000 1.345 619 H CB 0.055 29.441 29.762 -0.627 0.000 1.393 619 H HN 0.442 nan 8.280 nan 0.000 0.520 620 Q N 0.360 120.018 119.800 -0.236 0.000 2.170 620 Q HA -0.138 4.212 4.340 0.018 0.000 0.203 620 Q C 1.121 176.964 176.000 -0.262 0.000 0.976 620 Q CA 1.680 57.356 55.803 -0.212 0.000 0.858 620 Q CB 0.062 28.760 28.738 -0.066 0.000 0.907 620 Q HN 0.445 nan 8.270 nan 0.000 0.433 621 D N -0.633 119.592 120.400 -0.292 0.000 2.348 621 D HA 0.019 4.670 4.640 0.018 0.000 0.216 621 D C 0.895 176.878 176.300 -0.527 0.000 0.970 621 D CA 1.145 54.919 54.000 -0.377 0.000 0.889 621 D CB 0.098 40.607 40.800 -0.485 0.000 0.912 621 D HN 0.546 nan 8.370 nan 0.000 0.524 622 G N 0.790 109.276 108.800 -0.524 0.000 2.137 622 G HA2 -0.255 3.716 3.960 0.018 0.000 0.237 622 G HA3 -0.255 3.716 3.960 0.018 0.000 0.237 622 G C 0.263 174.753 174.900 -0.684 0.000 1.002 622 G CA -0.364 44.411 45.100 -0.541 0.000 0.702 622 G HN 0.207 nan 8.290 nan 0.000 0.515 623 I N 0.769 120.949 120.570 -0.649 0.000 2.821 623 I HA 0.062 4.242 4.170 0.018 0.000 0.294 623 I C 1.613 177.405 176.117 -0.542 0.000 1.210 623 I CA 0.712 61.658 61.300 -0.591 0.000 1.430 623 I CB 0.001 37.717 38.000 -0.472 0.000 1.356 623 I HN 0.284 nan 8.210 nan 0.000 0.563 624 H N 5.872 124.748 119.070 -0.323 0.000 2.370 624 H HA 0.334 4.901 4.556 0.018 0.000 0.304 624 H C 0.212 175.404 175.328 -0.227 0.000 1.055 624 H CA 0.695 56.569 56.048 -0.291 0.000 1.373 624 H CB 0.370 29.822 29.762 -0.517 0.000 1.423 624 H HN 0.423 nan 8.280 nan 0.000 0.533 625 I N 1.617 122.099 120.570 -0.148 0.000 2.410 625 I HA 0.163 4.344 4.170 0.018 0.000 0.286 625 I C -1.365 174.621 176.117 -0.218 0.000 1.009 625 I CA -0.841 60.350 61.300 -0.183 0.000 1.111 625 I CB 2.393 40.209 38.000 -0.306 0.000 1.262 625 I HN 0.023 nan 8.210 nan 0.000 0.443 626 L N 8.246 129.404 121.223 -0.108 0.000 2.295 626 L HA 0.554 4.905 4.340 0.018 0.000 0.285 626 L C -0.636 176.367 176.870 0.222 0.000 1.035 626 L CA -0.342 54.478 54.840 -0.034 0.000 0.806 626 L CB 1.656 43.619 42.059 -0.159 0.000 1.214 626 L HN 0.286 nan 8.230 nan 0.000 0.426 627 V N 4.874 124.937 119.914 0.248 0.000 2.357 627 V HA 0.397 4.527 4.120 0.018 0.000 0.284 627 V C -0.124 176.246 176.094 0.460 0.000 1.018 627 V CA -0.800 61.698 62.300 0.331 0.000 0.841 627 V CB 1.345 33.328 31.823 0.268 0.000 0.991 627 V HN 0.739 nan 8.190 nan 0.000 0.437 628 N N 5.048 123.838 118.700 0.151 0.000 2.415 628 N HA 0.326 5.076 4.740 0.018 0.000 0.246 628 N C 0.397 175.927 175.510 0.033 0.000 1.078 628 N CA -0.120 52.800 53.050 -0.216 0.000 0.942 628 N CB 1.218 39.125 38.487 -0.968 0.000 1.140 628 N HN 0.665 nan 8.380 nan 0.000 0.501 629 M N 2.135 121.805 119.600 0.117 0.000 2.428 629 M HA 0.146 4.636 4.480 0.018 0.000 0.239 629 M C 0.568 176.845 176.300 -0.038 0.000 1.121 629 M CA 0.171 55.518 55.300 0.077 0.000 1.019 629 M CB 0.211 32.870 32.600 0.098 0.000 1.485 629 M HN 0.376 nan 8.290 nan 0.000 0.484 630 N N -0.069 118.578 118.700 -0.087 0.000 2.545 630 N HA 0.216 4.966 4.740 0.018 0.000 0.190 630 N C 1.112 176.498 175.510 -0.207 0.000 1.043 630 N CA 0.930 53.906 53.050 -0.123 0.000 0.879 630 N CB 0.383 38.796 38.487 -0.123 0.000 1.210 630 N HN 0.315 nan 8.380 nan 0.000 0.437 631 G N 0.744 109.295 108.800 -0.416 0.000 2.594 631 G HA2 -0.347 3.623 3.960 0.018 0.000 0.297 631 G HA3 -0.347 3.623 3.960 0.018 0.000 0.297 631 G C -0.675 173.658 174.900 -0.945 0.000 1.273 631 G CA 0.516 45.025 45.100 -0.985 0.000 0.974 631 G HN 0.332 nan 8.290 nan 0.000 0.552 632 Y N 2.913 122.695 120.300 -0.864 0.000 2.826 632 Y HA 0.498 5.058 4.550 0.017 0.000 0.371 632 Y C 1.458 177.314 175.900 -0.074 0.000 1.252 632 Y CA 0.159 58.078 58.100 -0.301 0.000 1.813 632 Y CB -0.460 37.840 38.460 -0.266 0.000 1.913 632 Y HN 0.754 nan 8.280 nan 0.000 0.447 633 T N -2.951 111.575 114.554 -0.047 0.000 2.930 633 T HA 0.365 4.725 4.350 0.018 0.000 0.290 633 T C -0.435 174.245 174.700 -0.033 0.000 1.052 633 T CA -1.434 60.614 62.100 -0.087 0.000 1.017 633 T CB 1.943 70.737 68.868 -0.122 0.000 1.137 633 T HN 0.236 nan 8.240 nan 0.000 0.511 634 K N 0.101 120.487 120.400 -0.024 0.000 2.511 634 K HA 0.277 4.608 4.320 0.018 0.000 0.280 634 K C 1.368 177.955 176.600 -0.022 0.000 1.008 634 K CA 1.449 57.737 56.287 0.002 0.000 1.050 634 K CB -0.663 31.852 32.500 0.025 0.000 0.889 634 K HN 1.206 nan 8.250 nan 0.000 0.484 635 G N 1.919 110.720 108.800 0.002 0.000 2.175 635 G HA2 -0.286 3.685 3.960 0.018 0.000 0.244 635 G HA3 -0.286 3.685 3.960 0.018 0.000 0.244 635 G C 0.173 175.071 174.900 -0.004 0.000 0.982 635 G CA 0.071 45.168 45.100 -0.006 0.000 0.641 635 G HN 0.970 nan 8.290 nan 0.000 0.527 636 A N -0.043 122.778 122.820 0.000 0.000 2.483 636 A HA 0.644 4.974 4.320 0.018 0.000 0.238 636 A C 0.874 178.484 177.584 0.044 0.000 1.070 636 A CA 0.782 52.824 52.037 0.008 0.000 0.770 636 A CB 0.162 19.157 19.000 -0.008 0.000 1.008 636 A HN 0.583 nan 8.150 nan 0.000 0.497 637 R N 1.991 122.529 120.500 0.062 0.000 2.681 637 R HA 0.163 4.513 4.340 0.018 0.000 0.277 637 R C -0.191 176.175 176.300 0.111 0.000 1.563 637 R CA -0.471 55.670 56.100 0.068 0.000 1.673 637 R CB 0.434 30.759 30.300 0.042 0.000 1.258 637 R HN 0.754 nan 8.270 nan 0.000 0.650 638 N N 1.119 119.889 118.700 0.116 0.000 2.520 638 N HA -0.133 4.617 4.740 0.018 0.000 0.185 638 N C 0.722 176.239 175.510 0.012 0.000 1.068 638 N CA 0.974 54.120 53.050 0.160 0.000 0.911 638 N CB 0.444 39.029 38.487 0.163 0.000 0.961 638 N HN 0.392 nan 8.380 nan 0.000 0.446 639 E N 1.006 121.190 120.200 -0.028 0.000 2.171 639 E HA -0.106 4.255 4.350 0.018 0.000 0.197 639 E C 1.997 178.498 176.600 -0.164 0.000 0.997 639 E CA 0.547 56.874 56.400 -0.122 0.000 0.810 639 E CB -0.311 29.351 29.700 -0.064 0.000 0.738 639 E HN 0.366 nan 8.360 nan 0.000 0.467 640 L N -0.777 120.378 121.223 -0.114 0.000 2.042 640 L HA -0.174 4.177 4.340 0.018 0.000 0.210 640 L C 2.000 178.657 176.870 -0.355 0.000 1.076 640 L CA 1.175 55.871 54.840 -0.240 0.000 0.749 640 L CB -0.381 41.494 42.059 -0.307 0.000 0.893 640 L HN 0.147 nan 8.230 nan 0.000 0.432 641 F N -0.431 119.368 119.950 -0.251 0.000 2.293 641 F HA -0.051 4.486 4.527 0.016 0.000 0.297 641 F C 2.576 178.058 175.800 -0.530 0.000 1.089 641 F CA 0.774 58.631 58.000 -0.237 0.000 1.377 641 F CB -0.589 38.411 39.000 -0.000 0.000 1.051 641 F HN -0.026 nan 8.300 nan 0.000 0.511 642 A N 0.161 122.446 122.820 -0.891 0.000 2.019 642 A HA -0.129 4.201 4.320 0.018 0.000 0.219 642 A C 2.083 179.484 177.584 -0.305 0.000 1.164 642 A CA 1.254 52.690 52.037 -1.002 0.000 0.644 642 A CB -1.026 17.465 19.000 -0.848 0.000 0.805 642 A HN 0.430 nan 8.150 nan 0.000 0.449 643 L N -1.794 119.311 121.223 -0.196 0.000 2.465 643 L HA 0.020 4.371 4.340 0.018 0.000 0.224 643 L C 0.623 177.550 176.870 0.096 0.000 1.145 643 L CA 0.158 54.985 54.840 -0.022 0.000 0.834 643 L CB -0.215 41.859 42.059 0.025 0.000 0.944 643 L HN 0.367 nan 8.230 nan 0.000 0.451 644 R N -0.918 119.594 120.500 0.020 0.000 3.205 644 R HA -0.158 4.193 4.340 0.018 0.000 0.249 644 R C -1.849 174.537 176.300 0.142 0.000 0.937 644 R CA 0.193 56.355 56.100 0.103 0.000 0.641 644 R CB -1.190 29.231 30.300 0.201 0.000 1.114 644 R HN 0.274 nan 8.270 nan 0.000 0.451 645 P HA -0.024 nan 4.420 nan 0.000 0.237 645 P C -0.027 177.171 177.300 -0.170 0.000 1.178 645 P CA 1.179 63.967 63.100 -0.519 0.000 0.766 645 P CB 0.549 31.835 31.700 -0.689 0.000 0.876 646 A N 0.640 123.334 122.820 -0.211 0.000 2.454 646 A HA 0.597 4.927 4.320 0.018 0.000 0.302 646 A C -2.105 175.004 177.584 -0.791 0.000 1.079 646 A CA -1.679 50.112 52.037 -0.409 0.000 0.731 646 A CB 1.193 20.002 19.000 -0.317 0.000 1.299 646 A HN -0.209 nan 8.150 nan 0.000 0.413 647 P HA 0.084 nan 4.420 nan 0.000 0.225 647 P C -0.051 176.944 177.300 -0.509 0.000 1.156 647 P CA 1.049 63.592 63.100 -0.928 0.000 0.787 647 P CB 0.174 31.324 31.700 -0.918 0.000 0.802 648 I N 0.018 120.407 120.570 -0.302 0.000 2.478 648 I HA 0.280 4.461 4.170 0.018 0.000 0.287 648 I C -0.356 175.774 176.117 0.022 0.000 1.042 648 I CA -0.617 60.642 61.300 -0.068 0.000 1.067 648 I CB 2.317 40.345 38.000 0.047 0.000 1.233 648 I HN -0.251 nan 8.210 nan 0.000 0.431 649 Q N 5.355 125.223 119.800 0.113 0.000 2.321 649 Q HA 0.815 5.165 4.340 0.018 0.000 0.270 649 Q C -1.062 175.068 176.000 0.216 0.000 1.032 649 Q CA -0.838 55.089 55.803 0.206 0.000 0.784 649 Q CB 3.145 32.076 28.738 0.321 0.000 1.264 649 Q HN 0.746 nan 8.270 nan 0.000 0.448 650 A N 3.421 126.374 122.820 0.222 0.000 2.371 650 A HA 0.709 5.039 4.320 0.018 0.000 0.311 650 A C -0.572 177.117 177.584 0.174 0.000 1.068 650 A CA -0.786 51.391 52.037 0.232 0.000 0.744 650 A CB 1.137 20.302 19.000 0.275 0.000 1.239 650 A HN 0.639 nan 8.150 nan 0.000 0.435 651 M N 1.537 121.223 119.600 0.142 0.000 2.185 651 M HA 0.245 4.736 4.480 0.018 0.000 0.357 651 M C -1.023 175.463 176.300 0.309 0.000 1.260 651 M CA 0.226 55.604 55.300 0.131 0.000 1.124 651 M CB 0.376 33.020 32.600 0.075 0.000 1.600 651 M HN 0.780 nan 8.290 nan 0.000 0.467 652 W N 5.843 127.215 121.300 0.119 0.000 3.036 652 W HA 0.420 5.090 4.660 0.016 0.000 0.337 652 W C -0.321 176.322 176.519 0.208 0.000 1.055 652 W CA -0.593 56.869 57.345 0.194 0.000 1.248 652 W CB 0.845 30.479 29.460 0.290 0.000 1.335 652 W HN 0.662 nan 8.180 nan 0.000 0.446 653 L N 4.521 125.647 121.223 -0.162 0.000 3.015 653 L HA -0.268 4.083 4.340 0.018 0.000 0.389 653 L C 1.621 178.397 176.870 -0.157 0.000 0.737 653 L CA 3.060 57.662 54.840 -0.396 0.000 3.213 653 L CB -1.666 39.527 42.059 -1.443 0.000 0.600 653 L HN 0.779 nan 8.230 nan 0.000 0.774 654 G N -2.196 106.531 108.800 -0.121 0.000 2.421 654 G HA2 -0.096 3.875 3.960 0.018 0.000 0.217 654 G HA3 -0.096 3.875 3.960 0.018 0.000 0.217 654 G C 0.221 175.217 174.900 0.160 0.000 1.143 654 G CA 1.004 46.104 45.100 -0.001 0.000 0.784 654 G HN 0.483 nan 8.290 nan 0.000 0.541 655 Y N 1.786 122.108 120.300 0.038 0.000 2.328 655 Y HA 0.491 5.051 4.550 0.017 0.000 0.333 655 Y C -2.184 173.810 175.900 0.156 0.000 0.958 655 Y CA -3.072 55.074 58.100 0.077 0.000 1.167 655 Y CB 2.545 40.986 38.460 -0.031 0.000 1.151 655 Y HN -0.086 nan 8.280 nan 0.000 0.470 656 P HA 0.379 nan 4.420 nan 0.000 0.208 656 P C -0.291 176.894 177.300 -0.192 0.000 1.837 656 P CA 0.320 63.381 63.100 -0.066 0.000 0.953 656 P CB 0.221 32.009 31.700 0.147 0.000 1.870 657 G N -1.018 107.672 108.800 -0.184 0.000 2.441 657 G HA2 0.296 4.267 3.960 0.018 0.000 0.294 657 G HA3 0.296 4.267 3.960 0.018 0.000 0.294 657 G C -1.499 173.589 174.900 0.313 0.000 1.393 657 G CA -0.434 44.678 45.100 0.021 0.000 0.796 657 G HN 0.079 nan 8.290 nan 0.000 0.494 658 T N -0.698 114.020 114.554 0.273 0.000 2.913 658 T HA 0.410 4.771 4.350 0.018 0.000 0.297 658 T C 1.929 176.816 174.700 0.312 0.000 1.029 658 T CA 0.838 63.117 62.100 0.299 0.000 1.104 658 T CB 0.826 69.797 68.868 0.170 0.000 0.964 658 T HN 1.429 nan 8.240 nan 0.000 0.532 659 S N 2.933 118.720 115.700 0.145 0.000 2.453 659 S HA 0.155 4.635 4.470 0.018 0.000 0.231 659 S C 1.974 176.648 174.600 0.123 0.000 1.005 659 S CA 0.851 59.057 58.200 0.009 0.000 0.949 659 S CB -0.732 62.329 63.200 -0.232 0.000 0.774 659 S HN 1.688 nan 8.310 nan 0.000 0.510 660 G N 0.929 109.772 108.800 0.072 0.000 2.196 660 G HA2 -0.163 3.808 3.960 0.018 0.000 0.268 660 G HA3 -0.163 3.808 3.960 0.018 0.000 0.268 660 G C 0.181 175.046 174.900 -0.058 0.000 0.975 660 G CA 0.295 45.418 45.100 0.038 0.000 0.648 660 G HN 1.417 nan 8.290 nan 0.000 0.538 661 A N -0.664 122.037 122.820 -0.199 0.000 2.305 661 A HA 0.791 5.122 4.320 0.018 0.000 0.322 661 A C 1.158 178.462 177.584 -0.466 0.000 1.187 661 A CA -0.294 51.464 52.037 -0.466 0.000 0.825 661 A CB 0.789 19.145 19.000 -1.072 0.000 1.164 661 A HN 0.523 nan 8.150 nan 0.000 0.498 662 L N 1.809 122.849 121.223 -0.306 0.000 2.191 662 L HA -0.128 4.222 4.340 0.018 0.000 0.212 662 L C 2.003 178.821 176.870 -0.087 0.000 1.103 662 L CA 1.956 56.717 54.840 -0.132 0.000 0.769 662 L CB -1.179 40.876 42.059 -0.007 0.000 0.908 662 L HN 0.902 nan 8.230 nan 0.000 0.438 663 F N -3.043 116.933 119.950 0.044 0.000 2.661 663 F HA 0.125 4.663 4.527 0.018 0.000 0.298 663 F C 0.998 176.832 175.800 0.055 0.000 1.137 663 F CA -0.226 57.810 58.000 0.060 0.000 1.454 663 F CB -0.835 38.220 39.000 0.092 0.000 1.103 663 F HN -0.152 nan 8.300 nan 0.000 0.577 664 M N 2.024 121.542 119.600 -0.136 0.000 2.157 664 M HA 0.172 4.663 4.480 0.018 0.000 0.354 664 M C 0.403 176.658 176.300 -0.076 0.000 1.170 664 M CA -0.382 54.888 55.300 -0.050 0.000 1.060 664 M CB 1.048 33.556 32.600 -0.154 0.000 1.615 664 M HN 0.118 nan 8.290 nan 0.000 0.460 665 D N 2.012 122.376 120.400 -0.059 0.000 2.201 665 D HA 0.010 4.661 4.640 0.018 0.000 0.209 665 D C -0.292 175.752 176.300 -0.427 0.000 0.961 665 D CA 1.523 55.365 54.000 -0.263 0.000 0.861 665 D CB 0.402 41.032 40.800 -0.284 0.000 0.997 665 D HN 0.454 nan 8.370 nan 0.000 0.486 666 Y N -0.509 119.803 120.300 0.019 0.000 2.545 666 Y HA 0.475 5.035 4.550 0.017 0.000 0.348 666 Y C -0.444 175.469 175.900 0.022 0.000 1.002 666 Y CA -0.994 57.115 58.100 0.016 0.000 1.039 666 Y CB 2.411 40.895 38.460 0.039 0.000 1.271 666 Y HN -0.274 nan 8.280 nan 0.000 0.467 667 I N 3.573 124.250 120.570 0.179 0.000 2.406 667 I HA 0.494 4.674 4.170 0.018 0.000 0.290 667 I C -1.155 175.008 176.117 0.077 0.000 0.999 667 I CA -0.699 60.657 61.300 0.092 0.000 1.124 667 I CB 0.736 38.732 38.000 -0.006 0.000 1.289 667 I HN 0.550 nan 8.210 nan 0.000 0.441 668 I N 7.733 128.382 120.570 0.131 0.000 2.337 668 I HA 0.227 4.408 4.170 0.018 0.000 0.291 668 I C 0.351 176.476 176.117 0.014 0.000 1.046 668 I CA 0.412 61.808 61.300 0.161 0.000 1.324 668 I CB 1.037 39.239 38.000 0.336 0.000 1.409 668 I HN 0.650 nan 8.210 nan 0.000 0.494 669 T N 4.219 118.786 114.554 0.022 0.000 2.584 669 T HA 0.484 4.845 4.350 0.018 0.000 0.273 669 T C -1.942 172.838 174.700 0.134 0.000 0.978 669 T CA -0.412 61.608 62.100 -0.133 0.000 1.159 669 T CB 1.492 70.195 68.868 -0.274 0.000 1.556 669 T HN 0.780 nan 8.240 nan 0.000 0.472 670 D N -1.036 119.364 120.400 -0.001 0.000 2.665 670 D HA 0.297 4.948 4.640 0.018 0.000 0.287 670 D C 0.518 176.342 176.300 -0.793 0.000 1.266 670 D CA -0.666 53.132 54.000 -0.337 0.000 0.830 670 D CB 0.873 41.637 40.800 -0.060 0.000 1.356 670 D HN 0.470 nan 8.370 nan 0.000 0.437 671 Q N -0.765 118.355 119.800 -1.133 0.000 2.224 671 Q HA -0.152 4.199 4.340 0.018 0.000 0.203 671 Q C 0.919 176.745 176.000 -0.290 0.000 0.970 671 Q CA 1.226 56.517 55.803 -0.853 0.000 0.865 671 Q CB 0.169 28.581 28.738 -0.543 0.000 0.922 671 Q HN 0.463 nan 8.270 nan 0.000 0.445 672 E N -0.303 119.785 120.200 -0.186 0.000 2.076 672 E HA -0.078 4.282 4.350 0.018 0.000 0.190 672 E C 1.985 178.580 176.600 -0.008 0.000 0.979 672 E CA 1.431 57.796 56.400 -0.058 0.000 0.807 672 E CB -0.255 29.433 29.700 -0.020 0.000 0.761 672 E HN 0.319 nan 8.360 nan 0.000 0.454 673 T N 0.796 115.361 114.554 0.018 0.000 2.812 673 T HA -0.005 4.355 4.350 0.018 0.000 0.264 673 T C 0.929 175.673 174.700 0.074 0.000 1.042 673 T CA 0.950 63.103 62.100 0.090 0.000 1.140 673 T CB 0.065 69.056 68.868 0.206 0.000 0.870 673 T HN -0.070 nan 8.240 nan 0.000 0.445 674 S N 2.035 117.750 115.700 0.026 0.000 2.204 674 S HA 0.308 4.789 4.470 0.018 0.000 0.147 674 S C -2.795 171.872 174.600 0.112 0.000 1.711 674 S CA -1.098 57.154 58.200 0.087 0.000 1.274 674 S CB 1.207 64.389 63.200 -0.030 0.000 1.257 674 S HN 0.233 nan 8.310 nan 0.000 0.404 675 P HA 0.078 nan 4.420 nan 0.000 0.266 675 P C 0.812 178.180 177.300 0.114 0.000 1.193 675 P CA 0.001 63.157 63.100 0.093 0.000 0.770 675 P CB 0.656 32.385 31.700 0.048 0.000 0.836 676 A N 3.076 125.965 122.820 0.115 0.000 2.024 676 A HA -0.227 4.104 4.320 0.018 0.000 0.220 676 A C 1.890 179.459 177.584 -0.025 0.000 1.164 676 A CA 1.713 53.743 52.037 -0.010 0.000 0.643 676 A CB -1.043 17.929 19.000 -0.047 0.000 0.806 676 A HN 0.548 nan 8.150 nan 0.000 0.451 677 E N -0.335 119.873 120.200 0.012 0.000 2.160 677 E HA -0.120 4.241 4.350 0.018 0.000 0.195 677 E C 1.551 178.160 176.600 0.014 0.000 0.991 677 E CA 1.463 57.869 56.400 0.010 0.000 0.810 677 E CB -0.367 29.343 29.700 0.017 0.000 0.742 677 E HN 0.693 nan 8.360 nan 0.000 0.466 678 V N -2.552 117.380 119.914 0.031 0.000 3.249 678 V HA 0.463 4.593 4.120 0.018 0.000 0.338 678 V C 1.634 177.799 176.094 0.119 0.000 1.363 678 V CA 0.320 62.637 62.300 0.028 0.000 1.205 678 V CB -0.036 31.780 31.823 -0.013 0.000 1.164 678 V HN 0.149 nan 8.190 nan 0.000 0.458 679 A N 0.779 123.655 122.820 0.094 0.000 2.032 679 A HA -0.254 4.076 4.320 0.018 0.000 0.221 679 A C 2.143 179.858 177.584 0.219 0.000 1.165 679 A CA 2.120 54.246 52.037 0.148 0.000 0.645 679 A CB -0.464 18.505 19.000 -0.052 0.000 0.807 679 A HN 0.747 nan 8.150 nan 0.000 0.453 680 E N -0.160 120.108 120.200 0.112 0.000 2.265 680 E HA -0.243 4.118 4.350 0.018 0.000 0.196 680 E C 1.838 178.461 176.600 0.037 0.000 0.996 680 E CA 1.149 57.596 56.400 0.079 0.000 0.832 680 E CB -0.155 29.575 29.700 0.050 0.000 0.756 680 E HN 0.812 nan 8.360 nan 0.000 0.491 681 Q N -0.813 118.952 119.800 -0.058 0.000 2.369 681 Q HA -0.072 4.278 4.340 0.018 0.000 0.206 681 Q C -0.329 175.453 176.000 -0.364 0.000 0.963 681 Q CA 0.647 56.277 55.803 -0.288 0.000 0.894 681 Q CB 0.134 28.498 28.738 -0.623 0.000 0.965 681 Q HN 0.285 nan 8.270 nan 0.000 0.475 682 Y N -1.082 119.239 120.300 0.035 0.000 2.468 682 Y HA 0.145 4.705 4.550 0.017 0.000 0.342 682 Y C 1.176 177.101 175.900 0.042 0.000 1.021 682 Y CA -0.694 57.434 58.100 0.047 0.000 1.079 682 Y CB 1.586 40.077 38.460 0.051 0.000 1.226 682 Y HN -0.084 nan 8.280 nan 0.000 0.460 683 S N -0.691 115.113 115.700 0.172 0.000 2.446 683 S HA 0.038 4.518 4.470 0.018 0.000 0.225 683 S C 0.137 174.770 174.600 0.054 0.000 1.016 683 S CA 0.111 58.359 58.200 0.081 0.000 0.943 683 S CB -0.252 62.960 63.200 0.020 0.000 0.786 683 S HN 0.665 nan 8.310 nan 0.000 0.508 684 E N 2.012 122.262 120.200 0.083 0.000 2.374 684 E HA 0.376 4.737 4.350 0.018 0.000 0.260 684 E C -0.160 176.451 176.600 0.018 0.000 1.101 684 E CA -0.400 56.005 56.400 0.009 0.000 0.907 684 E CB 0.424 30.145 29.700 0.034 0.000 1.014 684 E HN 0.049 nan 8.360 nan 0.000 0.427 685 K N 1.291 121.632 120.400 -0.099 0.000 2.295 685 K HA 0.226 4.556 4.320 0.018 0.000 0.270 685 K C -0.095 176.606 176.600 0.167 0.000 1.011 685 K CA -0.145 56.097 56.287 -0.074 0.000 0.953 685 K CB 0.342 32.662 32.500 -0.301 0.000 0.956 685 K HN 0.446 nan 8.250 nan 0.000 0.477 686 L N 1.554 122.964 121.223 0.311 0.000 2.380 686 L HA 0.288 4.638 4.340 0.018 0.000 0.273 686 L C 0.355 177.237 176.870 0.020 0.000 1.138 686 L CA -0.522 54.345 54.840 0.046 0.000 0.832 686 L CB 0.913 42.865 42.059 -0.178 0.000 1.124 686 L HN 0.562 nan 8.230 nan 0.000 0.454 687 A N 3.619 126.454 122.820 0.025 0.000 2.363 687 A HA 0.566 4.897 4.320 0.018 0.000 0.296 687 A C -1.172 176.473 177.584 0.102 0.000 1.237 687 A CA -0.467 51.548 52.037 -0.038 0.000 0.773 687 A CB 0.387 19.308 19.000 -0.132 0.000 1.153 687 A HN 0.447 nan 8.150 nan 0.000 0.473 688 Y N 2.881 123.151 120.300 -0.051 0.000 2.336 688 Y HA 0.314 4.875 4.550 0.017 0.000 0.335 688 Y C 0.781 176.648 175.900 -0.055 0.000 1.046 688 Y CA -1.316 56.760 58.100 -0.041 0.000 1.198 688 Y CB 0.773 39.206 38.460 -0.044 0.000 1.182 688 Y HN 0.516 nan 8.280 nan 0.000 0.502 689 M N 6.305 125.977 119.600 0.120 0.000 2.241 689 M HA 0.140 4.631 4.480 0.018 0.000 0.335 689 M C -1.236 175.043 176.300 -0.034 0.000 1.122 689 M CA -1.981 53.321 55.300 0.004 0.000 1.164 689 M CB 0.612 33.228 32.600 0.026 0.000 1.459 689 M HN 0.321 nan 8.290 nan 0.000 0.461 690 P HA -0.043 nan 4.420 nan 0.000 0.227 690 P C 0.354 177.382 177.300 -0.452 0.000 1.161 690 P CA 1.615 64.552 63.100 -0.271 0.000 0.788 690 P CB 0.414 31.911 31.700 -0.339 0.000 0.822 691 H N -1.746 117.322 119.070 -0.003 0.000 3.977 691 H HA 0.272 4.838 4.556 0.017 0.000 0.161 691 H C 0.390 175.733 175.328 0.026 0.000 1.259 691 H CA 0.389 56.442 56.048 0.008 0.000 1.319 691 H CB -0.334 29.440 29.762 0.020 0.000 1.481 691 H HN -0.130 nan 8.280 nan 0.000 0.404 692 T N -0.079 114.605 114.554 0.218 0.000 2.908 692 T HA 0.211 4.571 4.350 0.018 0.000 0.290 692 T C 0.306 175.186 174.700 0.300 0.000 1.034 692 T CA -0.753 61.458 62.100 0.184 0.000 1.010 692 T CB 0.696 69.612 68.868 0.080 0.000 1.068 692 T HN 0.349 nan 8.240 nan 0.000 0.481 693 F N 2.367 122.467 119.950 0.250 0.000 2.558 693 F HA 0.443 4.981 4.527 0.017 0.000 0.298 693 F C 0.200 176.233 175.800 0.388 0.000 1.119 693 F CA -0.640 57.586 58.000 0.376 0.000 1.451 693 F CB -0.329 38.847 39.000 0.294 0.000 1.091 693 F HN 0.370 nan 8.300 nan 0.000 0.563 694 F N 1.816 121.311 119.950 -0.758 0.000 2.459 694 F HA 0.421 4.959 4.527 0.018 0.000 0.346 694 F C 0.018 175.553 175.800 -0.441 0.000 1.128 694 F CA -0.355 57.192 58.000 -0.755 0.000 1.268 694 F CB 0.852 39.407 39.000 -0.742 0.000 1.161 694 F HN -0.019 nan 8.300 nan 0.000 0.583 695 I N 2.043 122.196 120.570 -0.695 0.000 3.102 695 I HA 0.781 4.962 4.170 0.018 0.000 0.310 695 I C -0.818 175.081 176.117 -0.363 0.000 1.246 695 I CA -0.457 60.490 61.300 -0.588 0.000 0.979 695 I CB 2.347 39.727 38.000 -1.034 0.000 1.267 695 I HN 0.522 nan 8.210 nan 0.000 0.451 696 G N 2.100 110.805 108.800 -0.159 0.000 2.704 696 G HA2 0.375 4.345 3.960 0.018 0.000 0.293 696 G HA3 0.375 4.345 3.960 0.018 0.000 0.293 696 G C -1.355 173.636 174.900 0.153 0.000 1.421 696 G CA -0.385 44.794 45.100 0.132 0.000 0.870 696 G HN 0.539 nan 8.290 nan 0.000 0.492 697 D N -1.029 119.390 120.400 0.031 0.000 2.395 697 D HA 0.153 4.803 4.640 0.018 0.000 0.226 697 D C 1.406 177.540 176.300 -0.277 0.000 1.146 697 D CA -0.094 53.841 54.000 -0.107 0.000 0.830 697 D CB 0.100 40.827 40.800 -0.123 0.000 0.958 697 D HN 0.443 nan 8.370 nan 0.000 0.501 698 H N -0.424 118.448 119.070 -0.329 0.000 2.387 698 H HA -0.030 4.538 4.556 0.019 0.000 0.299 698 H C 2.093 176.786 175.328 -1.058 0.000 1.099 698 H CA 1.561 57.154 56.048 -0.758 0.000 1.315 698 H CB -0.132 28.881 29.762 -1.249 0.000 1.380 698 H HN 0.235 nan 8.280 nan 0.000 0.513 699 A N 0.474 122.801 122.820 -0.822 0.000 1.972 699 A HA -0.223 4.108 4.320 0.018 0.000 0.219 699 A C 2.236 179.730 177.584 -0.150 0.000 1.169 699 A CA 1.907 53.694 52.037 -0.417 0.000 0.635 699 A CB -0.442 18.470 19.000 -0.147 0.000 0.810 699 A HN 0.492 nan 8.150 nan 0.000 0.446 700 N N -0.981 117.600 118.700 -0.199 0.000 2.251 700 N HA 0.016 4.766 4.740 0.018 0.000 0.181 700 N C 1.703 177.080 175.510 -0.220 0.000 1.019 700 N CA 1.566 54.526 53.050 -0.150 0.000 0.862 700 N CB -0.249 38.161 38.487 -0.129 0.000 0.992 700 N HN 0.433 nan 8.380 nan 0.000 0.429 701 M N -1.115 118.221 119.600 -0.439 0.000 2.236 701 M HA 0.070 4.560 4.480 0.018 0.000 0.266 701 M C -0.243 175.682 176.300 -0.626 0.000 1.070 701 M CA 0.967 55.838 55.300 -0.715 0.000 1.137 701 M CB 0.241 32.056 32.600 -1.307 0.000 1.378 701 M HN 0.043 nan 8.290 nan 0.000 0.426 702 F N -0.564 119.414 119.950 0.046 0.000 2.597 702 F HA 0.326 4.864 4.527 0.018 0.000 0.336 702 F C -1.825 174.202 175.800 0.379 0.000 1.432 702 F CA -2.499 55.669 58.000 0.280 0.000 1.120 702 F CB -0.492 38.650 39.000 0.236 0.000 1.253 702 F HN -0.059 nan 8.300 nan 0.000 0.546 703 P HA -0.170 nan 4.420 nan 0.000 0.229 703 P C 1.446 178.929 177.300 0.305 0.000 1.160 703 P CA 1.454 64.757 63.100 0.339 0.000 0.777 703 P CB -0.196 31.623 31.700 0.199 0.000 0.814 704 H N -0.217 118.973 119.070 0.199 0.000 2.545 704 H HA 0.058 4.625 4.556 0.018 0.000 0.282 704 H C 1.370 176.779 175.328 0.135 0.000 1.020 704 H CA 0.508 56.642 56.048 0.144 0.000 1.243 704 H CB -1.217 28.622 29.762 0.128 0.000 1.377 704 H HN 0.195 nan 8.280 nan 0.000 0.581 705 L N 0.298 121.389 121.223 -0.220 0.000 2.628 705 L HA 0.149 4.500 4.340 0.018 0.000 0.229 705 L C 1.935 178.602 176.870 -0.338 0.000 1.137 705 L CA -0.030 54.662 54.840 -0.247 0.000 0.909 705 L CB 0.087 41.985 42.059 -0.267 0.000 1.137 705 L HN 0.058 nan 8.230 nan 0.000 0.470 706 K N 0.710 120.971 120.400 -0.231 0.000 2.148 706 K HA -0.013 4.317 4.320 0.018 0.000 0.204 706 K C 0.396 176.807 176.600 -0.316 0.000 1.050 706 K CA 1.011 57.046 56.287 -0.420 0.000 0.942 706 K CB 0.203 32.605 32.500 -0.164 0.000 0.724 706 K HN 0.268 nan 8.250 nan 0.000 0.446 707 K N 0.426 120.820 120.400 -0.009 0.000 2.400 707 K HA 0.296 4.626 4.320 0.018 0.000 0.246 707 K C -0.995 175.752 176.600 0.246 0.000 0.995 707 K CA -0.881 55.534 56.287 0.213 0.000 0.840 707 K CB 2.234 34.807 32.500 0.122 0.000 1.293 707 K HN -0.103 nan 8.250 nan 0.000 0.445 708 K N -0.622 119.909 120.400 0.219 0.000 2.536 708 K HA 0.801 5.131 4.320 0.018 0.000 0.269 708 K C -1.694 174.906 176.600 0.000 0.000 0.965 708 K CA -1.082 55.247 56.287 0.069 0.000 0.860 708 K CB 2.125 34.613 32.500 -0.019 0.000 1.423 708 K HN 0.560 nan 8.250 nan 0.000 0.438 709 A N 0.784 123.600 122.820 -0.007 0.000 2.430 709 A HA 0.812 5.142 4.320 0.018 0.000 0.300 709 A C -0.798 176.766 177.584 -0.033 0.000 1.124 709 A CA -0.465 51.559 52.037 -0.021 0.000 0.766 709 A CB 1.695 20.703 19.000 0.013 0.000 1.328 709 A HN 0.984 nan 8.150 nan 0.000 0.424 710 V N -1.592 118.301 119.914 -0.036 0.000 3.102 710 V HA 0.789 4.919 4.120 0.018 0.000 0.312 710 V C -0.751 175.339 176.094 -0.006 0.000 1.135 710 V CA -0.820 61.462 62.300 -0.030 0.000 1.022 710 V CB 1.703 33.502 31.823 -0.039 0.000 1.056 710 V HN 0.736 nan 8.190 nan 0.000 0.436 711 I N 2.009 122.580 120.570 0.002 0.000 2.362 711 I HA 0.371 4.552 4.170 0.018 0.000 0.289 711 I C -0.810 175.358 176.117 0.086 0.000 0.994 711 I CA -0.203 61.114 61.300 0.028 0.000 1.158 711 I CB 1.584 39.594 38.000 0.018 0.000 1.315 711 I HN 0.847 nan 8.210 nan 0.000 0.451 712 D N 7.158 127.613 120.400 0.091 0.000 2.352 712 D HA 0.064 4.714 4.640 0.018 0.000 0.245 712 D C -0.015 176.407 176.300 0.204 0.000 1.224 712 D CA -0.219 53.861 54.000 0.132 0.000 0.879 712 D CB 0.368 41.183 40.800 0.025 0.000 1.057 712 D HN 0.319 nan 8.370 nan 0.000 0.491 713 F N 2.373 122.311 119.950 -0.019 0.000 2.983 713 F HA 0.513 5.051 4.527 0.018 0.000 0.307 713 F C -0.471 175.318 175.800 -0.018 0.000 1.218 713 F CA -1.127 56.865 58.000 -0.012 0.000 1.323 713 F CB -0.448 38.554 39.000 0.003 0.000 0.989 713 F HN 0.003 nan 8.300 nan 0.000 0.509 720 Y N 4.345 124.640 120.300 -0.008 0.000 2.361 720 Y HA 0.295 4.856 4.550 0.018 0.000 0.332 720 Y C 1.059 176.924 175.900 -0.058 0.000 1.101 720 Y CA -1.292 56.795 58.100 -0.022 0.000 1.137 720 Y CB 1.048 39.526 38.460 0.031 0.000 1.207 720 Y HN 0.605 nan 8.280 nan 0.000 0.463 721 D N -0.742 119.702 120.400 0.073 0.000 2.349 721 D HA -0.028 4.622 4.640 0.018 0.000 0.214 721 D C 0.033 176.278 176.300 -0.092 0.000 1.063 721 D CA 0.267 54.225 54.000 -0.070 0.000 0.847 721 D CB -0.223 40.473 40.800 -0.173 0.000 0.933 721 D HN 0.552 nan 8.370 nan 0.000 0.513 722 N N -0.618 118.051 118.700 -0.052 0.000 2.381 722 N HA 0.136 4.886 4.740 0.018 0.000 0.257 722 N C 0.735 176.189 175.510 -0.094 0.000 1.409 722 N CA -0.303 52.696 53.050 -0.086 0.000 0.836 722 N CB 0.325 38.749 38.487 -0.106 0.000 1.384 722 N HN -0.170 nan 8.380 nan 0.000 0.490 723 R N 0.099 120.559 120.500 -0.067 0.000 2.087 723 R HA 0.447 4.798 4.340 0.018 0.000 0.213 723 R C -0.119 176.055 176.300 -0.211 0.000 1.137 723 R CA 0.850 56.877 56.100 -0.123 0.000 1.022 723 R CB 0.296 30.603 30.300 0.010 0.000 0.920 723 R HN 0.183 nan 8.270 nan 0.000 0.451 724 I N 1.102 121.556 120.570 -0.194 0.000 2.478 724 I HA 0.359 4.540 4.170 0.018 0.000 0.287 724 I C -0.996 175.065 176.117 -0.093 0.000 1.042 724 I CA -1.009 60.179 61.300 -0.186 0.000 1.067 724 I CB 1.746 39.590 38.000 -0.260 0.000 1.233 724 I HN -0.248 nan 8.210 nan 0.000 0.431 725 V N 6.801 126.676 119.914 -0.064 0.000 2.735 725 V HA 0.575 4.705 4.120 0.018 0.000 0.310 725 V C -0.090 175.995 176.094 -0.015 0.000 1.061 725 V CA -0.649 61.627 62.300 -0.040 0.000 0.913 725 V CB 2.873 34.675 31.823 -0.035 0.000 1.005 725 V HN 0.455 nan 8.190 nan 0.000 0.428 726 L N 3.876 125.099 121.223 0.000 0.000 2.346 726 L HA 0.659 5.009 4.340 0.018 0.000 0.274 726 L C -0.660 176.233 176.870 0.038 0.000 1.007 726 L CA -0.476 54.377 54.840 0.021 0.000 0.818 726 L CB 2.041 44.126 42.059 0.044 0.000 1.284 726 L HN 0.682 nan 8.230 nan 0.000 0.424 727 N N 0.831 119.567 118.700 0.059 0.000 2.235 727 N HA 0.851 5.602 4.740 0.018 0.000 0.293 727 N C -0.884 174.703 175.510 0.129 0.000 1.083 727 N CA -0.652 52.454 53.050 0.093 0.000 0.801 727 N CB 2.516 41.056 38.487 0.088 0.000 1.559 727 N HN 0.782 nan 8.380 nan 0.000 0.472 728 G N 0.174 109.058 108.800 0.140 0.000 2.556 728 G HA2 0.231 4.201 3.960 0.018 0.000 0.294 728 G HA3 0.231 4.201 3.960 0.018 0.000 0.294 728 G C 0.152 175.133 174.900 0.135 0.000 1.516 728 G CA -0.692 44.494 45.100 0.144 0.000 0.824 728 G HN 0.354 nan 8.290 nan 0.000 0.535 729 I N 0.398 121.048 120.570 0.134 0.000 2.185 729 I HA -0.111 4.070 4.170 0.018 0.000 0.246 729 I C 1.391 177.568 176.117 0.100 0.000 1.088 729 I CA 1.464 62.831 61.300 0.111 0.000 1.347 729 I CB -0.347 37.704 38.000 0.085 0.000 1.041 729 I HN 0.473 nan 8.210 nan 0.000 0.415 730 D N 0.237 120.701 120.400 0.107 0.000 2.427 730 D HA 0.055 4.706 4.640 0.018 0.000 0.224 730 D C 1.970 178.317 176.300 0.078 0.000 1.157 730 D CA -0.131 53.950 54.000 0.134 0.000 0.828 730 D CB 0.474 41.414 40.800 0.232 0.000 0.974 730 D HN 0.159 nan 8.370 nan 0.000 0.498 731 L N 1.386 122.646 121.223 0.061 0.000 2.083 731 L HA -0.147 4.203 4.340 0.018 0.000 0.209 731 L C 2.115 179.002 176.870 0.029 0.000 1.083 731 L CA 1.805 56.677 54.840 0.053 0.000 0.752 731 L CB -0.298 41.804 42.059 0.073 0.000 0.899 731 L HN -0.146 nan 8.230 nan 0.000 0.433 732 K N -0.679 119.737 120.400 0.027 0.000 2.026 732 K HA -0.183 4.148 4.320 0.018 0.000 0.208 732 K C 2.013 178.598 176.600 -0.026 0.000 1.048 732 K CA 1.393 57.683 56.287 0.004 0.000 0.929 732 K CB -0.273 32.242 32.500 0.026 0.000 0.713 732 K HN 0.440 nan 8.250 nan 0.000 0.439 733 A N 0.882 123.708 122.820 0.010 0.000 1.908 733 A HA -0.192 4.138 4.320 0.018 0.000 0.218 733 A C 2.033 179.498 177.584 -0.199 0.000 1.181 733 A CA 1.548 53.618 52.037 0.055 0.000 0.627 733 A CB -0.867 18.304 19.000 0.286 0.000 0.818 733 A HN 0.571 nan 8.150 nan 0.000 0.445 734 F N 0.593 120.045 119.950 -0.830 0.000 2.075 734 F HA -0.173 4.365 4.527 0.018 0.000 0.297 734 F C 1.959 177.489 175.800 -0.451 0.000 1.113 734 F CA 1.847 59.129 58.000 -1.196 0.000 1.218 734 F CB -0.208 38.175 39.000 -1.029 0.000 0.984 734 F HN 0.154 nan 8.300 nan 0.000 0.472 735 L N 0.284 121.223 121.223 -0.473 0.000 2.043 735 L HA -0.280 4.071 4.340 0.018 0.000 0.212 735 L C 1.964 178.652 176.870 -0.305 0.000 1.075 735 L CA 1.487 56.072 54.840 -0.426 0.000 0.752 735 L CB -0.936 41.008 42.059 -0.192 0.000 0.891 735 L HN 0.155 nan 8.230 nan 0.000 0.432 736 D N -0.463 119.823 120.400 -0.190 0.000 2.263 736 D HA -0.132 4.519 4.640 0.018 0.000 0.208 736 D C 2.296 178.545 176.300 -0.086 0.000 0.971 736 D CA 1.508 55.449 54.000 -0.099 0.000 0.867 736 D CB -0.028 40.755 40.800 -0.028 0.000 0.929 736 D HN 0.387 nan 8.370 nan 0.000 0.492 737 S N -0.656 114.972 115.700 -0.119 0.000 2.603 737 S HA 0.054 4.535 4.470 0.018 0.000 0.220 737 S C 0.820 175.348 174.600 -0.120 0.000 0.967 737 S CA -0.235 57.943 58.200 -0.037 0.000 0.920 737 S CB -0.109 63.170 63.200 0.132 0.000 0.773 737 S HN 0.083 nan 8.310 nan 0.000 0.529 738 L N 2.330 123.413 121.223 -0.233 0.000 2.307 738 L HA 0.391 4.742 4.340 0.018 0.000 0.282 738 L C -1.107 175.682 176.870 -0.135 0.000 1.051 738 L CA -2.118 52.587 54.840 -0.224 0.000 0.804 738 L CB 1.278 43.121 42.059 -0.360 0.000 1.197 738 L HN 0.008 nan 8.230 nan 0.000 0.431 739 P HA -0.096 nan 4.420 nan 0.000 0.215 739 P C 0.164 177.427 177.300 -0.063 0.000 1.157 739 P CA 1.117 64.179 63.100 -0.063 0.000 0.859 739 P CB 0.369 32.043 31.700 -0.044 0.000 0.786 740 D N -0.101 120.259 120.400 -0.067 0.000 2.755 740 D HA 0.162 4.812 4.640 0.018 0.000 0.257 740 D C -0.178 176.085 176.300 -0.061 0.000 1.291 740 D CA -0.271 53.696 54.000 -0.055 0.000 0.836 740 D CB 0.565 41.340 40.800 -0.043 0.000 1.059 740 D HN -0.043 nan 8.370 nan 0.000 0.486 741 V N 1.406 121.274 119.914 -0.076 0.000 2.521 741 V HA 0.036 4.166 4.120 0.018 0.000 0.286 741 V C 0.770 176.829 176.094 -0.059 0.000 1.034 741 V CA 0.041 62.294 62.300 -0.077 0.000 1.045 741 V CB 0.907 32.669 31.823 -0.102 0.000 0.974 741 V HN -0.081 nan 8.190 nan 0.000 0.480 742 K N 5.352 125.720 120.400 -0.052 0.000 2.138 742 K HA 0.572 4.902 4.320 0.018 0.000 0.263 742 K C -0.963 175.610 176.600 -0.045 0.000 0.965 742 K CA -0.778 55.481 56.287 -0.045 0.000 0.868 742 K CB 2.012 34.486 32.500 -0.043 0.000 1.083 742 K HN 0.405 nan 8.250 nan 0.000 0.443 743 I N 3.631 124.178 120.570 -0.040 0.000 2.330 743 I HA 0.143 4.324 4.170 0.018 0.000 0.286 743 I C -0.051 176.043 176.117 -0.038 0.000 1.025 743 I CA -0.716 60.562 61.300 -0.037 0.000 1.197 743 I CB 1.114 39.097 38.000 -0.029 0.000 1.358 743 I HN 0.260 nan 8.210 nan 0.000 0.467 744 V N 7.499 127.385 119.914 -0.046 0.000 2.488 744 V HA 0.165 4.295 4.120 0.018 0.000 0.277 744 V C 0.809 176.875 176.094 -0.045 0.000 1.046 744 V CA -0.679 61.591 62.300 -0.049 0.000 0.986 744 V CB 0.990 32.776 31.823 -0.063 0.000 0.989 744 V HN 0.596 nan 8.190 nan 0.000 0.475 745 K N 5.349 125.728 120.400 -0.036 0.000 2.298 745 K HA 0.441 4.771 4.320 0.018 0.000 0.280 745 K C -0.142 176.439 176.600 -0.031 0.000 1.032 745 K CA -0.063 56.209 56.287 -0.026 0.000 0.958 745 K CB 0.786 33.275 32.500 -0.017 0.000 0.978 745 K HN 0.584 nan 8.250 nan 0.000 0.472 763 N N 0.024 118.770 118.700 0.076 0.000 2.357 763 N HA 0.600 5.350 4.740 0.018 0.000 0.284 763 N C -1.249 174.260 175.510 -0.003 0.000 1.236 763 N CA -0.616 52.447 53.050 0.022 0.000 0.774 763 N CB 1.754 40.245 38.487 0.007 0.000 1.534 763 N HN 0.525 nan 8.380 nan 0.000 0.478 764 M N 0.885 120.450 119.600 -0.057 0.000 2.044 764 M HA 0.486 4.976 4.480 0.018 0.000 0.333 764 M C -2.766 173.495 176.300 -0.066 0.000 1.004 764 M CA -1.941 53.303 55.300 -0.092 0.000 0.954 764 M CB 1.299 33.797 32.600 -0.171 0.000 1.468 764 M HN 0.457 nan 8.290 nan 0.000 0.414 765 P HA 0.189 nan 4.420 nan 0.000 0.271 765 P C -1.282 175.989 177.300 -0.048 0.000 1.216 765 P CA -0.347 62.726 63.100 -0.045 0.000 0.776 765 P CB 0.941 32.618 31.700 -0.037 0.000 0.881 766 V N 4.862 124.748 119.914 -0.048 0.000 2.483 766 V HA 0.361 4.491 4.120 0.018 0.000 0.297 766 V C 0.189 176.260 176.094 -0.038 0.000 1.027 766 V CA -0.512 61.764 62.300 -0.039 0.000 0.855 766 V CB 1.525 33.324 31.823 -0.041 0.000 0.995 766 V HN 0.398 nan 8.190 nan 0.000 0.424 767 I N 7.806 128.360 120.570 -0.026 0.000 2.331 767 I HA 0.364 4.544 4.170 0.018 0.000 0.292 767 I C -2.009 174.103 176.117 -0.008 0.000 0.998 767 I CA -1.894 59.389 61.300 -0.030 0.000 1.267 767 I CB 2.010 39.999 38.000 -0.018 0.000 1.386 767 I HN 0.413 nan 8.210 nan 0.000 0.476 768 P HA -0.002 nan 4.420 nan 0.000 0.272 768 P C -0.267 177.041 177.300 0.014 0.000 1.223 768 P CA -0.562 62.534 63.100 -0.006 0.000 0.784 768 P CB 0.690 32.377 31.700 -0.020 0.000 0.923 769 M N 2.635 122.249 119.600 0.025 0.000 3.763 769 M HA 0.073 4.563 4.480 0.018 0.000 0.183 769 M C -0.662 175.654 176.300 0.027 0.000 1.544 769 M CA 0.393 55.720 55.300 0.045 0.000 1.722 769 M CB -2.279 30.353 32.600 0.052 0.000 1.155 769 M HN 0.165 nan 8.290 nan 0.000 0.528 770 N N -1.159 117.554 118.700 0.020 0.000 2.909 770 N HA 0.457 5.207 4.740 0.018 0.000 0.326 770 N C 1.051 176.574 175.510 0.022 0.000 1.368 770 N CA -0.175 52.883 53.050 0.014 0.000 0.797 770 N CB -0.262 38.227 38.487 0.002 0.000 1.150 770 N HN 0.221 nan 8.380 nan 0.000 0.550 771 T N 0.629 115.194 114.554 0.018 0.000 2.635 771 T HA -0.113 4.247 4.350 0.018 0.000 0.267 771 T C 1.852 176.574 174.700 0.037 0.000 1.040 771 T CA 1.298 63.413 62.100 0.025 0.000 1.156 771 T CB -0.359 68.522 68.868 0.021 0.000 0.863 771 T HN 0.234 nan 8.240 nan 0.000 0.430 772 I N 1.732 122.327 120.570 0.043 0.000 2.248 772 I HA -0.162 4.018 4.170 0.018 0.000 0.248 772 I C 2.655 178.817 176.117 0.074 0.000 1.107 772 I CA 1.053 62.396 61.300 0.073 0.000 1.373 772 I CB -0.748 37.299 38.000 0.079 0.000 1.055 772 I HN 0.238 nan 8.210 nan 0.000 0.418 773 A N -0.678 122.176 122.820 0.056 0.000 2.014 773 A HA -0.145 4.185 4.320 0.018 0.000 0.218 773 A C 2.216 179.829 177.584 0.048 0.000 1.163 773 A CA 1.246 53.316 52.037 0.055 0.000 0.652 773 A CB -0.495 18.539 19.000 0.056 0.000 0.808 773 A HN 0.485 nan 8.150 nan 0.000 0.449 774 E N -0.122 120.104 120.200 0.043 0.000 2.072 774 E HA -0.033 4.328 4.350 0.018 0.000 0.190 774 E C 2.314 178.931 176.600 0.028 0.000 0.982 774 E CA 0.777 57.199 56.400 0.037 0.000 0.803 774 E CB -0.253 29.466 29.700 0.032 0.000 0.755 774 E HN 0.592 nan 8.360 nan 0.000 0.453 775 A N 1.069 123.909 122.820 0.032 0.000 1.940 775 A HA -0.154 4.176 4.320 0.018 0.000 0.219 775 A C 2.479 180.074 177.584 0.019 0.000 1.176 775 A CA 1.158 53.212 52.037 0.028 0.000 0.631 775 A CB -0.636 18.388 19.000 0.039 0.000 0.814 775 A HN 0.109 nan 8.150 nan 0.000 0.446 776 V N -0.214 119.714 119.914 0.023 0.000 2.307 776 V HA -0.229 3.901 4.120 0.018 0.000 0.245 776 V C 2.352 178.437 176.094 -0.015 0.000 1.045 776 V CA 1.932 64.235 62.300 0.004 0.000 1.024 776 V CB -0.538 31.292 31.823 0.012 0.000 0.651 776 V HN 0.670 nan 8.190 nan 0.000 0.449 777 I N -0.215 120.349 120.570 -0.011 0.000 2.546 777 I HA -0.187 3.994 4.170 0.018 0.000 0.255 777 I C 2.483 178.590 176.117 -0.018 0.000 1.163 777 I CA 1.448 62.733 61.300 -0.024 0.000 1.457 777 I CB -0.015 37.980 38.000 -0.009 0.000 1.092 777 I HN 0.450 nan 8.210 nan 0.000 0.434 778 E N 0.844 121.041 120.200 -0.005 0.000 2.072 778 E HA -0.305 4.056 4.350 0.018 0.000 0.191 778 E C 2.323 178.914 176.600 -0.015 0.000 0.985 778 E CA 1.514 57.910 56.400 -0.006 0.000 0.801 778 E CB -0.185 29.517 29.700 0.002 0.000 0.750 778 E HN 0.540 nan 8.360 nan 0.000 0.452 779 M N 0.737 120.327 119.600 -0.017 0.000 2.073 779 M HA -0.220 4.271 4.480 0.018 0.000 0.258 779 M C 1.921 178.200 176.300 -0.036 0.000 1.070 779 M CA 1.686 56.972 55.300 -0.024 0.000 1.103 779 M CB -0.141 32.444 32.600 -0.025 0.000 1.321 779 M HN 0.170 nan 8.290 nan 0.000 0.405 780 I N 1.176 121.719 120.570 -0.046 0.000 2.127 780 I HA -0.320 3.861 4.170 0.018 0.000 0.241 780 I C 2.041 178.123 176.117 -0.059 0.000 1.075 780 I CA 1.611 62.872 61.300 -0.065 0.000 1.334 780 I CB -2.310 35.641 38.000 -0.082 0.000 1.040 780 I HN 0.405 nan 8.210 nan 0.000 0.405 781 N N 1.281 119.954 118.700 -0.045 0.000 2.149 781 N HA -0.185 4.565 4.740 0.018 0.000 0.188 781 N C 1.848 177.339 175.510 -0.031 0.000 1.019 781 N CA 1.215 54.243 53.050 -0.036 0.000 0.857 781 N CB -0.385 38.089 38.487 -0.022 0.000 0.997 781 N HN 0.437 nan 8.380 nan 0.000 0.426 782 R N -0.313 120.171 120.500 -0.027 0.000 2.313 782 R HA 0.139 4.489 4.340 0.018 0.000 0.199 782 R C 0.941 177.225 176.300 -0.026 0.000 0.958 782 R CA 0.466 56.553 56.100 -0.022 0.000 1.047 782 R CB 0.086 30.376 30.300 -0.016 0.000 0.955 782 R HN 0.230 nan 8.270 nan 0.000 0.481 783 G N 1.489 110.268 108.800 -0.035 0.000 2.168 783 G HA2 -0.346 3.625 3.960 0.018 0.000 0.257 783 G HA3 -0.346 3.625 3.960 0.018 0.000 0.257 783 G C -0.093 174.788 174.900 -0.032 0.000 0.997 783 G CA 0.065 45.142 45.100 -0.038 0.000 0.708 783 G HN 0.382 nan 8.290 nan 0.000 0.520 784 Q N -0.664 119.119 119.800 -0.028 0.000 2.395 784 Q HA 0.343 4.693 4.340 0.018 0.000 0.271 784 Q C 1.543 177.527 176.000 -0.026 0.000 1.026 784 Q CA -0.361 55.428 55.803 -0.023 0.000 0.900 784 Q CB 0.565 29.291 28.738 -0.020 0.000 1.266 784 Q HN 0.204 nan 8.270 nan 0.000 0.430 785 I N 0.390 120.946 120.570 -0.022 0.000 2.406 785 I HA -0.136 4.045 4.170 0.018 0.000 0.249 785 I C 0.871 176.974 176.117 -0.023 0.000 1.122 785 I CA 1.482 62.769 61.300 -0.022 0.000 1.431 785 I CB -0.803 37.187 38.000 -0.017 0.000 1.087 785 I HN 0.727 nan 8.210 nan 0.000 0.424 786 Q N 1.031 120.818 119.800 -0.022 0.000 2.633 786 Q HA 0.594 4.944 4.340 0.018 0.000 0.289 786 Q C -1.105 174.882 176.000 -0.021 0.000 0.940 786 Q CA -0.738 55.050 55.803 -0.025 0.000 0.785 786 Q CB 2.493 31.218 28.738 -0.023 0.000 1.467 786 Q HN 0.192 nan 8.270 nan 0.000 0.401 787 I N -2.507 118.048 120.570 -0.023 0.000 3.343 787 I HA 0.787 4.967 4.170 0.018 0.000 0.315 787 I C -1.054 175.056 176.117 -0.011 0.000 1.153 787 I CA -1.090 60.203 61.300 -0.013 0.000 0.952 787 I CB 2.607 40.603 38.000 -0.006 0.000 1.287 787 I HN 0.592 nan 8.210 nan 0.000 0.472 788 T N 2.908 117.466 114.554 0.007 0.000 2.841 788 T HA 0.669 5.030 4.350 0.018 0.000 0.285 788 T C -0.566 174.173 174.700 0.064 0.000 0.991 788 T CA -0.244 61.870 62.100 0.024 0.000 0.966 788 T CB 1.337 70.215 68.868 0.016 0.000 0.962 788 T HN 0.387 nan 8.240 nan 0.000 0.438 789 I N 3.385 124.027 120.570 0.120 0.000 2.478 789 I HA 0.309 4.489 4.170 0.018 0.000 0.287 789 I C -0.291 176.048 176.117 0.369 0.000 1.042 789 I CA -0.930 60.505 61.300 0.225 0.000 1.067 789 I CB 1.655 39.836 38.000 0.302 0.000 1.233 789 I HN 0.580 nan 8.210 nan 0.000 0.431 790 N N 4.835 123.695 118.700 0.266 0.000 2.721 790 N HA -0.211 4.540 4.740 0.018 0.000 0.249 790 N C 0.938 176.555 175.510 0.178 0.000 1.072 790 N CA 1.457 54.666 53.050 0.265 0.000 0.710 790 N CB -1.001 37.714 38.487 0.379 0.000 0.993 790 N HN 1.185 nan 8.380 nan 0.000 0.547 791 G N -2.433 106.403 108.800 0.059 0.000 2.199 791 G HA2 -0.339 3.631 3.960 0.018 0.000 0.254 791 G HA3 -0.339 3.631 3.960 0.018 0.000 0.254 791 G C 0.055 174.821 174.900 -0.223 0.000 0.982 791 G CA 0.319 45.347 45.100 -0.120 0.000 0.632 791 G HN 0.377 nan 8.290 nan 0.000 0.529 792 F N 2.288 122.260 119.950 0.037 0.000 2.384 792 F HA 0.565 5.102 4.527 0.017 0.000 0.338 792 F C 1.095 176.832 175.800 -0.104 0.000 1.103 792 F CA -0.226 57.754 58.000 -0.033 0.000 1.157 792 F CB 1.622 40.589 39.000 -0.056 0.000 1.167 792 F HN 0.019 nan 8.300 nan 0.000 0.529 793 S N 4.620 120.360 115.700 0.067 0.000 2.448 793 S HA 0.387 4.867 4.470 0.018 0.000 0.279 793 S C -0.319 174.241 174.600 -0.067 0.000 1.195 793 S CA -0.516 57.680 58.200 -0.007 0.000 1.051 793 S CB 0.026 63.221 63.200 -0.008 0.000 0.948 793 S HN 0.227 nan 8.310 nan 0.000 0.493 794 I N 3.083 123.595 120.570 -0.097 0.000 2.328 794 I HA 0.323 4.503 4.170 0.018 0.000 0.287 794 I C 0.251 176.323 176.117 -0.076 0.000 1.012 794 I CA -0.379 60.837 61.300 -0.139 0.000 1.195 794 I CB 0.633 38.530 38.000 -0.172 0.000 1.350 794 I HN 0.419 nan 8.210 nan 0.000 0.464 795 S N 5.177 120.840 115.700 -0.061 0.000 2.525 795 S HA 0.313 4.793 4.470 0.018 0.000 0.290 795 S C 0.235 174.816 174.600 -0.033 0.000 1.152 795 S CA -0.653 57.525 58.200 -0.037 0.000 1.072 795 S CB 1.389 64.574 63.200 -0.024 0.000 1.027 795 S HN 0.569 nan 8.310 nan 0.000 0.500 796 N N 1.730 120.411 118.700 -0.031 0.000 2.452 796 N HA 0.066 4.817 4.740 0.018 0.000 0.266 796 N C 1.227 176.724 175.510 -0.022 0.000 1.209 796 N CA -0.001 53.028 53.050 -0.035 0.000 0.929 796 N CB 1.029 39.491 38.487 -0.042 0.000 1.063 796 N HN 0.795 nan 8.380 nan 0.000 0.472 797 G N 3.372 112.164 108.800 -0.015 0.000 2.535 797 G HA2 -0.130 3.841 3.960 0.018 0.000 0.218 797 G HA3 -0.130 3.841 3.960 0.018 0.000 0.218 797 G C 1.347 176.260 174.900 0.021 0.000 1.122 797 G CA 0.331 45.443 45.100 0.020 0.000 0.769 797 G HN 0.653 nan 8.290 nan 0.000 0.549 798 L N 0.030 121.236 121.223 -0.028 0.000 2.554 798 L HA 0.247 4.598 4.340 0.018 0.000 0.226 798 L C 2.325 179.189 176.870 -0.010 0.000 1.137 798 L CA 0.440 55.261 54.840 -0.031 0.000 0.863 798 L CB 0.260 42.259 42.059 -0.101 0.000 0.985 798 L HN 0.265 nan 8.230 nan 0.000 0.451 799 A N -0.971 121.844 122.820 -0.008 0.000 2.564 799 A HA 0.117 4.447 4.320 0.018 0.000 0.279 799 A C 1.885 179.470 177.584 0.002 0.000 1.232 799 A CA 0.427 52.461 52.037 -0.006 0.000 0.950 799 A CB -0.460 18.531 19.000 -0.015 0.000 1.138 799 A HN 0.351 nan 8.150 nan 0.000 0.526 800 T N -1.825 112.736 114.554 0.013 0.000 2.803 800 T HA -0.227 4.134 4.350 0.018 0.000 0.269 800 T C 1.896 176.603 174.700 0.012 0.000 1.052 800 T CA 2.373 64.482 62.100 0.015 0.000 1.136 800 T CB -1.215 67.671 68.868 0.030 0.000 0.864 800 T HN 0.609 nan 8.240 nan 0.000 0.467 801 T N -0.087 114.476 114.554 0.015 0.000 2.962 801 T HA -0.057 4.304 4.350 0.018 0.000 0.270 801 T C 1.980 176.684 174.700 0.007 0.000 1.088 801 T CA 0.973 63.082 62.100 0.014 0.000 1.127 801 T CB -0.500 68.378 68.868 0.017 0.000 0.883 801 T HN 0.539 nan 8.240 nan 0.000 0.493 802 Q N -0.084 119.718 119.800 0.003 0.000 2.389 802 Q HA 0.315 4.665 4.340 0.018 0.000 0.204 802 Q C 1.929 177.926 176.000 -0.005 0.000 0.944 802 Q CA 0.579 56.381 55.803 -0.001 0.000 0.908 802 Q CB -0.056 28.680 28.738 -0.004 0.000 1.002 802 Q HN 0.583 nan 8.270 nan 0.000 0.493 803 I N -0.262 120.304 120.570 -0.005 0.000 2.729 803 I HA 0.006 4.186 4.170 0.018 0.000 0.256 803 I C 0.496 176.606 176.117 -0.011 0.000 1.115 803 I CA 0.315 61.609 61.300 -0.010 0.000 1.446 803 I CB 0.558 38.551 38.000 -0.012 0.000 1.176 803 I HN 0.037 nan 8.210 nan 0.000 0.446 804 N N 0.232 118.926 118.700 -0.009 0.000 2.747 804 N HA 0.063 4.813 4.740 0.018 0.000 0.262 804 N C -0.228 175.279 175.510 -0.006 0.000 1.261 804 N CA -0.177 52.865 53.050 -0.013 0.000 0.809 804 N CB 0.444 38.917 38.487 -0.023 0.000 1.450 804 N HN -0.095 nan 8.380 nan 0.000 0.560 805 N N 2.238 120.937 118.700 -0.001 0.000 2.223 805 N HA -0.043 4.707 4.740 0.018 0.000 0.185 805 N C 1.107 176.624 175.510 0.011 0.000 1.016 805 N CA 1.360 54.416 53.050 0.010 0.000 0.863 805 N CB 0.312 38.806 38.487 0.013 0.000 0.983 805 N HN 0.454 nan 8.380 nan 0.000 0.429 806 K N -0.142 120.253 120.400 -0.008 0.000 2.148 806 K HA -0.018 4.312 4.320 0.018 0.000 0.204 806 K C 1.853 178.439 176.600 -0.024 0.000 1.050 806 K CA 1.020 57.291 56.287 -0.026 0.000 0.942 806 K CB -0.192 32.275 32.500 -0.056 0.000 0.724 806 K HN 0.267 nan 8.250 nan 0.000 0.446 807 A N 1.587 124.395 122.820 -0.020 0.000 1.930 807 A HA -0.031 4.299 4.320 0.018 0.000 0.217 807 A C 2.409 180.018 177.584 0.041 0.000 1.175 807 A CA 1.624 53.652 52.037 -0.014 0.000 0.627 807 A CB -0.459 18.517 19.000 -0.041 0.000 0.815 807 A HN 0.288 nan 8.150 nan 0.000 0.443 808 A N -0.133 122.712 122.820 0.042 0.000 1.940 808 A HA -0.120 4.211 4.320 0.018 0.000 0.219 808 A C 2.318 179.962 177.584 0.101 0.000 1.176 808 A CA 2.424 54.501 52.037 0.067 0.000 0.631 808 A CB -1.236 17.793 19.000 0.047 0.000 0.814 808 A HN 0.798 nan 8.150 nan 0.000 0.446 809 T N -4.664 109.951 114.554 0.101 0.000 3.129 809 T HA 0.402 4.763 4.350 0.018 0.000 0.251 809 T C 1.365 176.189 174.700 0.208 0.000 1.117 809 T CA 1.065 63.254 62.100 0.149 0.000 1.034 809 T CB 0.125 69.091 68.868 0.164 0.000 0.968 809 T HN 1.731 nan 8.240 nan 0.000 0.526 810 G N 1.368 110.272 108.800 0.173 0.000 2.176 810 G HA2 -0.270 3.701 3.960 0.018 0.000 0.253 810 G HA3 -0.270 3.701 3.960 0.018 0.000 0.253 810 G C 0.606 175.473 174.900 -0.055 0.000 0.979 810 G CA 0.334 45.525 45.100 0.151 0.000 0.641 810 G HN 0.561 nan 8.290 nan 0.000 0.530 811 E N 0.123 120.224 120.200 -0.166 0.000 2.274 811 E HA 0.080 4.440 4.350 0.018 0.000 0.194 811 E C 0.918 177.347 176.600 -0.285 0.000 0.996 811 E CA 0.857 56.988 56.400 -0.449 0.000 0.840 811 E CB 0.164 29.637 29.700 -0.378 0.000 0.772 811 E HN 0.722 nan 8.360 nan 0.000 0.491 812 E N -0.053 120.048 120.200 -0.164 0.000 2.343 812 E HA 0.304 4.664 4.350 0.018 0.000 0.270 812 E C -1.253 175.286 176.600 -0.101 0.000 0.895 812 E CA -0.662 55.662 56.400 -0.127 0.000 0.767 812 E CB 2.926 32.567 29.700 -0.098 0.000 1.248 812 E HN -0.180 nan 8.360 nan 0.000 0.440 813 V N 3.225 123.082 119.914 -0.096 0.000 2.555 813 V HA 0.159 4.290 4.120 0.018 0.000 0.286 813 V C -2.102 173.910 176.094 -0.136 0.000 1.044 813 V CA -1.469 60.770 62.300 -0.102 0.000 1.026 813 V CB 0.369 32.161 31.823 -0.052 0.000 0.981 813 V HN 0.570 nan 8.190 nan 0.000 0.480 814 P HA 0.167 nan 4.420 nan 0.000 0.266 814 P C 0.199 177.428 177.300 -0.118 0.000 1.195 814 P CA 0.090 63.073 63.100 -0.194 0.000 0.768 814 P CB 0.426 31.940 31.700 -0.309 0.000 0.838 815 R N 0.033 120.495 120.500 -0.064 0.000 2.432 815 R HA 0.146 4.497 4.340 0.018 0.000 0.260 815 R C 0.716 177.013 176.300 -0.006 0.000 0.935 815 R CA 0.154 56.238 56.100 -0.027 0.000 1.080 815 R CB 0.219 30.506 30.300 -0.023 0.000 1.155 815 R HN 0.590 nan 8.270 nan 0.000 0.531 816 T N -2.400 112.144 114.554 -0.017 0.000 2.938 816 T HA 0.533 4.894 4.350 0.018 0.000 0.285 816 T C 0.193 174.891 174.700 -0.003 0.000 1.028 816 T CA -0.756 61.341 62.100 -0.005 0.000 1.005 816 T CB 1.631 70.488 68.868 -0.018 0.000 1.157 816 T HN -0.108 nan 8.240 nan 0.000 0.550 817 I N 1.174 121.728 120.570 -0.025 0.000 2.395 817 I HA 0.396 4.576 4.170 0.018 0.000 0.289 817 I C -0.244 175.845 176.117 -0.046 0.000 1.023 817 I CA -0.732 60.539 61.300 -0.048 0.000 1.350 817 I CB 0.840 38.737 38.000 -0.172 0.000 1.409 817 I HN 0.484 nan 8.210 nan 0.000 0.507 818 I N 6.582 127.156 120.570 0.006 0.000 2.530 818 I HA 0.386 4.566 4.170 0.018 0.000 0.297 818 I C -0.424 175.699 176.117 0.010 0.000 1.011 818 I CA -1.025 60.287 61.300 0.019 0.000 1.107 818 I CB 2.073 40.119 38.000 0.077 0.000 1.285 818 I HN 0.275 nan 8.210 nan 0.000 0.436 819 V N 1.876 121.786 119.914 -0.007 0.000 2.459 819 V HA 0.714 4.844 4.120 0.018 0.000 0.295 819 V C -0.362 175.729 176.094 -0.005 0.000 1.029 819 V CA 0.012 62.302 62.300 -0.016 0.000 0.874 819 V CB 1.455 33.254 31.823 -0.039 0.000 0.985 819 V HN 0.763 nan 8.190 nan 0.000 0.438 820 T N 4.217 118.773 114.554 0.004 0.000 2.848 820 T HA 0.797 5.157 4.350 0.018 0.000 0.285 820 T C -0.129 174.572 174.700 0.002 0.000 0.995 820 T CA -0.189 61.934 62.100 0.039 0.000 0.970 820 T CB 1.625 70.544 68.868 0.086 0.000 0.976 820 T HN 1.285 nan 8.240 nan 0.000 0.441 821 T N -0.245 114.306 114.554 -0.006 0.000 2.894 821 T HA 0.472 4.832 4.350 0.018 0.000 0.309 821 T C 0.820 175.490 174.700 -0.051 0.000 1.208 821 T CA -1.061 60.991 62.100 -0.079 0.000 1.016 821 T CB 1.918 70.693 68.868 -0.154 0.000 1.192 821 T HN 0.410 nan 8.240 nan 0.000 0.491 822 R N 0.866 121.302 120.500 -0.107 0.000 2.105 822 R HA -0.093 4.257 4.340 0.018 0.000 0.239 822 R C 2.680 178.908 176.300 -0.120 0.000 1.135 822 R CA 1.931 57.958 56.100 -0.121 0.000 0.967 822 R CB -0.501 29.697 30.300 -0.169 0.000 0.861 822 R HN 0.871 nan 8.270 nan 0.000 0.442 823 S N 0.599 116.216 115.700 -0.138 0.000 2.419 823 S HA -0.196 4.284 4.470 0.018 0.000 0.233 823 S C 1.802 176.302 174.600 -0.168 0.000 1.016 823 S CA 0.925 59.050 58.200 -0.126 0.000 0.974 823 S CB -0.164 62.968 63.200 -0.112 0.000 0.786 823 S HN 0.361 nan 8.310 nan 0.000 0.492 824 Q N -0.454 119.192 119.800 -0.257 0.000 2.291 824 Q HA -0.045 4.305 4.340 0.018 0.000 0.206 824 Q C 0.664 176.289 176.000 -0.624 0.000 0.976 824 Q CA 1.381 56.896 55.803 -0.481 0.000 0.875 824 Q CB -0.186 28.124 28.738 -0.714 0.000 0.927 824 Q HN 0.830 nan 8.270 nan 0.000 0.450 825 Y N -2.042 118.207 120.300 -0.084 0.000 2.500 825 Y HA 0.314 4.874 4.550 0.017 0.000 0.246 825 Y C 1.186 177.007 175.900 -0.132 0.000 1.146 825 Y CA 0.096 58.148 58.100 -0.080 0.000 1.230 825 Y CB 1.124 39.523 38.460 -0.102 0.000 1.214 825 Y HN 0.060 nan 8.280 nan 0.000 0.526 826 G N 0.772 109.546 108.800 -0.044 0.000 2.160 826 G HA2 -0.272 3.698 3.960 0.018 0.000 0.251 826 G HA3 -0.272 3.698 3.960 0.018 0.000 0.251 826 G C -0.304 174.529 174.900 -0.113 0.000 1.008 826 G CA -0.183 44.883 45.100 -0.057 0.000 0.724 826 G HN 0.084 nan 8.290 nan 0.000 0.514 827 L N 1.347 122.456 121.223 -0.190 0.000 2.452 827 L HA 0.461 4.812 4.340 0.018 0.000 0.267 827 L C -1.148 175.623 176.870 -0.164 0.000 1.188 827 L CA -2.118 52.561 54.840 -0.268 0.000 0.821 827 L CB -0.023 41.790 42.059 -0.411 0.000 1.102 827 L HN 0.050 nan 8.230 nan 0.000 0.470 828 P HA 0.133 nan 4.420 nan 0.000 0.281 828 P C -0.164 177.076 177.300 -0.101 0.000 1.252 828 P CA -0.383 62.659 63.100 -0.097 0.000 0.778 828 P CB 0.935 32.583 31.700 -0.087 0.000 0.895 829 E N 1.914 122.095 120.200 -0.032 0.000 2.338 829 E HA -0.124 4.237 4.350 0.018 0.000 0.197 829 E C 0.540 177.114 176.600 -0.044 0.000 1.007 829 E CA 1.196 57.613 56.400 0.028 0.000 0.849 829 E CB -0.106 29.728 29.700 0.223 0.000 0.774 829 E HN 0.623 nan 8.360 nan 0.000 0.506 830 D N -0.713 119.652 120.400 -0.058 0.000 2.623 830 D HA 0.337 4.988 4.640 0.018 0.000 0.252 830 D C -0.036 176.207 176.300 -0.095 0.000 1.294 830 D CA -0.377 53.587 54.000 -0.060 0.000 0.824 830 D CB 0.120 40.926 40.800 0.011 0.000 1.070 830 D HN -0.017 nan 8.370 nan 0.000 0.487 831 A N 0.098 122.829 122.820 -0.147 0.000 2.532 831 A HA 0.620 4.951 4.320 0.018 0.000 0.290 831 A C -0.720 176.747 177.584 -0.196 0.000 1.143 831 A CA -0.787 51.171 52.037 -0.132 0.000 0.728 831 A CB 1.334 20.279 19.000 -0.093 0.000 1.317 831 A HN 0.114 nan 8.150 nan 0.000 0.414 832 I N 1.323 121.777 120.570 -0.193 0.000 2.474 832 I HA 0.257 4.437 4.170 0.018 0.000 0.287 832 I C -0.415 175.498 176.117 -0.339 0.000 1.048 832 I CA 0.059 61.175 61.300 -0.306 0.000 1.383 832 I CB 1.164 38.950 38.000 -0.356 0.000 1.412 832 I HN 0.252 nan 8.210 nan 0.000 0.531 833 V N 8.286 127.981 119.914 -0.364 0.000 2.334 833 V HA 0.254 4.385 4.120 0.018 0.000 0.281 833 V C -0.649 175.265 176.094 -0.299 0.000 1.016 833 V CA -0.660 61.489 62.300 -0.252 0.000 0.832 833 V CB 0.941 32.663 31.823 -0.169 0.000 0.999 833 V HN 0.382 nan 8.190 nan 0.000 0.439 834 Y N 4.038 124.282 120.300 -0.094 0.000 2.326 834 Y HA 0.543 5.104 4.550 0.017 0.000 0.337 834 Y C 0.771 176.552 175.900 -0.199 0.000 1.023 834 Y CA -0.556 57.442 58.100 -0.171 0.000 1.143 834 Y CB 1.283 39.606 38.460 -0.227 0.000 1.183 834 Y HN 0.815 nan 8.280 nan 0.000 0.485 835 C N 2.536 121.735 119.300 -0.169 0.000 2.486 835 C HA 0.774 5.244 4.460 0.018 0.000 0.348 835 C C -0.529 174.092 174.990 -0.616 0.000 1.203 835 C CA -0.778 57.983 59.018 -0.428 0.000 1.911 835 C CB 1.740 29.004 27.740 -0.793 0.000 2.340 835 C HN 0.888 nan 8.230 nan 0.000 0.511 836 N N 0.741 119.028 118.700 -0.688 0.000 2.542 836 N HA 0.361 5.112 4.740 0.018 0.000 0.288 836 N C -1.376 173.968 175.510 -0.277 0.000 1.115 836 N CA -0.327 52.427 53.050 -0.493 0.000 0.924 836 N CB 1.135 39.411 38.487 -0.352 0.000 1.526 836 N HN 0.679 nan 8.380 nan 0.000 0.515 837 F N 0.853 120.735 119.950 -0.113 0.000 2.668 837 F HA 0.363 4.901 4.527 0.018 0.000 0.297 837 F C 1.031 176.877 175.800 0.075 0.000 1.124 837 F CA -0.753 57.211 58.000 -0.060 0.000 1.353 837 F CB -0.407 38.589 39.000 -0.007 0.000 0.992 837 F HN 0.232 nan 8.300 nan 0.000 0.524 838 N N 0.894 119.699 118.700 0.174 0.000 2.424 838 N HA 0.083 4.833 4.740 0.018 0.000 0.257 838 N C 0.269 175.768 175.510 -0.018 0.000 1.250 838 N CA -0.240 52.836 53.050 0.044 0.000 0.946 838 N CB 0.615 39.047 38.487 -0.091 0.000 1.175 838 N HN 0.255 nan 8.380 nan 0.000 0.477 839 Q N 0.853 120.387 119.800 -0.442 0.000 2.349 839 Q HA -0.007 4.343 4.340 0.018 0.000 0.287 839 Q C 1.248 177.055 176.000 -0.321 0.000 1.044 839 Q CA 0.151 55.539 55.803 -0.691 0.000 0.918 839 Q CB 0.685 28.977 28.738 -0.742 0.000 1.242 839 Q HN 0.474 nan 8.270 nan 0.000 0.405 840 L N 1.915 123.094 121.223 -0.074 0.000 2.353 840 L HA -0.211 4.140 4.340 0.018 0.000 0.220 840 L C 2.045 178.919 176.870 0.008 0.000 1.133 840 L CA 0.801 55.667 54.840 0.044 0.000 0.798 840 L CB -0.655 41.497 42.059 0.156 0.000 0.922 840 L HN 0.769 nan 8.230 nan 0.000 0.445 841 Y N 0.028 120.308 120.300 -0.034 0.000 2.483 841 Y HA -0.147 4.413 4.550 0.017 0.000 0.291 841 Y C 2.036 177.933 175.900 -0.005 0.000 1.143 841 Y CA 0.662 58.744 58.100 -0.030 0.000 1.289 841 Y CB -0.816 37.566 38.460 -0.129 0.000 0.983 841 Y HN 0.009 nan 8.280 nan 0.000 0.556 842 K N 1.122 121.156 120.400 -0.611 0.000 2.439 842 K HA 0.072 4.403 4.320 0.018 0.000 0.197 842 K C 0.726 177.222 176.600 -0.174 0.000 1.041 842 K CA 0.623 56.653 56.287 -0.429 0.000 0.970 842 K CB 0.021 32.210 32.500 -0.518 0.000 0.773 842 K HN 0.497 nan 8.250 nan 0.000 0.479 843 I N 1.543 122.074 120.570 -0.064 0.000 2.499 843 I HA 0.090 4.271 4.170 0.018 0.000 0.296 843 I C -0.998 175.070 176.117 -0.082 0.000 0.992 843 I CA -0.648 60.600 61.300 -0.087 0.000 1.297 843 I CB 0.962 38.960 38.000 -0.003 0.000 1.410 843 I HN 0.004 nan 8.210 nan 0.000 0.507 844 D N 5.577 125.680 120.400 -0.494 0.000 2.566 844 D HA 0.522 5.173 4.640 0.018 0.000 0.254 844 D C -2.562 172.782 176.300 -1.594 0.000 1.090 844 D CA -1.986 51.371 54.000 -1.072 0.000 1.034 844 D CB 0.888 41.252 40.800 -0.727 0.000 1.434 844 D HN 0.167 nan 8.370 nan 0.000 0.509 845 P HA -0.096 nan 4.420 nan 0.000 0.215 845 P C 1.215 178.040 177.300 -0.793 0.000 1.153 845 P CA 1.601 63.834 63.100 -1.445 0.000 0.853 845 P CB 0.114 31.101 31.700 -1.188 0.000 0.788 846 S N -1.181 114.110 115.700 -0.682 0.000 2.382 846 S HA -0.130 4.351 4.470 0.018 0.000 0.228 846 S C 1.916 176.200 174.600 -0.526 0.000 1.027 846 S CA 1.816 59.730 58.200 -0.477 0.000 0.991 846 S CB -1.363 61.606 63.200 -0.384 0.000 0.823 846 S HN 0.279 nan 8.310 nan 0.000 0.469 847 T N 2.437 116.589 114.554 -0.670 0.000 2.737 847 T HA 0.008 4.368 4.350 0.018 0.000 0.265 847 T C 1.766 175.850 174.700 -1.027 0.000 1.038 847 T CA 0.959 62.526 62.100 -0.889 0.000 1.144 847 T CB -0.412 67.882 68.868 -0.956 0.000 0.866 847 T HN 0.177 nan 8.240 nan 0.000 0.434 848 L N 1.330 122.118 121.223 -0.726 0.000 2.083 848 L HA -0.049 4.302 4.340 0.018 0.000 0.209 848 L C 2.481 179.256 176.870 -0.159 0.000 1.083 848 L CA 1.740 56.379 54.840 -0.336 0.000 0.752 848 L CB -0.733 41.351 42.059 0.041 0.000 0.899 848 L HN 0.134 nan 8.230 nan 0.000 0.433 849 Q N -0.811 118.854 119.800 -0.224 0.000 2.084 849 Q HA -0.210 4.141 4.340 0.018 0.000 0.202 849 Q C 2.162 178.103 176.000 -0.098 0.000 0.978 849 Q CA 2.097 57.825 55.803 -0.125 0.000 0.844 849 Q CB -0.281 28.363 28.738 -0.157 0.000 0.898 849 Q HN 0.516 nan 8.270 nan 0.000 0.426 850 M N -1.376 118.105 119.600 -0.199 0.000 2.080 850 M HA -0.219 4.272 4.480 0.018 0.000 0.260 850 M C 1.548 177.914 176.300 0.110 0.000 1.068 850 M CA 1.560 56.793 55.300 -0.112 0.000 1.109 850 M CB -0.535 31.887 32.600 -0.297 0.000 1.342 850 M HN 0.365 nan 8.290 nan 0.000 0.405 851 W N 0.098 121.361 121.300 -0.061 0.000 2.381 851 W HA -0.029 4.641 4.660 0.017 0.000 0.301 851 W C 2.748 179.240 176.519 -0.044 0.000 1.205 851 W CA 1.172 58.487 57.345 -0.050 0.000 1.285 851 W CB -1.522 27.922 29.460 -0.028 0.000 1.133 851 W HN 0.266 nan 8.180 nan 0.000 0.521 852 A N 0.752 123.695 122.820 0.205 0.000 1.933 852 A HA -0.224 4.106 4.320 0.018 0.000 0.218 852 A C 1.934 179.567 177.584 0.083 0.000 1.175 852 A CA 1.937 54.051 52.037 0.129 0.000 0.628 852 A CB -0.843 18.219 19.000 0.103 0.000 0.814 852 A HN 0.236 nan 8.150 nan 0.000 0.444 853 N N 0.213 118.952 118.700 0.066 0.000 2.166 853 N HA -0.102 4.649 4.740 0.018 0.000 0.186 853 N C 1.518 177.052 175.510 0.039 0.000 1.019 853 N CA 1.244 54.320 53.050 0.044 0.000 0.856 853 N CB -0.356 38.150 38.487 0.031 0.000 0.993 853 N HN 0.363 nan 8.380 nan 0.000 0.426 854 I N 1.326 121.916 120.570 0.034 0.000 2.142 854 I HA -0.170 4.010 4.170 0.018 0.000 0.240 854 I C 2.259 178.363 176.117 -0.022 0.000 1.078 854 I CA 0.794 62.072 61.300 -0.037 0.000 1.343 854 I CB -1.189 36.703 38.000 -0.181 0.000 1.046 854 I HN 0.094 nan 8.210 nan 0.000 0.405 855 L N 0.324 121.545 121.223 -0.003 0.000 2.042 855 L HA -0.254 4.097 4.340 0.018 0.000 0.210 855 L C 2.501 179.410 176.870 0.065 0.000 1.076 855 L CA 1.516 56.389 54.840 0.056 0.000 0.749 855 L CB -0.624 41.480 42.059 0.074 0.000 0.893 855 L HN 0.229 nan 8.230 nan 0.000 0.432 856 K N -0.281 120.151 120.400 0.054 0.000 2.152 856 K HA -0.158 4.173 4.320 0.018 0.000 0.206 856 K C 2.135 178.762 176.600 0.044 0.000 1.048 856 K CA 1.155 57.471 56.287 0.048 0.000 0.933 856 K CB -0.106 32.420 32.500 0.043 0.000 0.721 856 K HN 0.273 nan 8.250 nan 0.000 0.447 857 R N 0.198 120.725 120.500 0.044 0.000 2.275 857 R HA 0.053 4.404 4.340 0.018 0.000 0.199 857 R C -0.148 176.185 176.300 0.056 0.000 0.989 857 R CA 0.382 56.508 56.100 0.043 0.000 1.016 857 R CB 0.628 30.951 30.300 0.037 0.000 0.918 857 R HN -0.088 nan 8.270 nan 0.000 0.473 858 V N 2.065 122.026 119.914 0.077 0.000 2.320 858 V HA 0.172 4.302 4.120 0.018 0.000 0.268 858 V C -1.911 174.231 176.094 0.080 0.000 1.021 858 V CA -1.377 60.981 62.300 0.097 0.000 0.813 858 V CB 1.505 33.438 31.823 0.182 0.000 1.054 858 V HN -0.053 nan 8.190 nan 0.000 0.444 859 P HA -0.154 nan 4.420 nan 0.000 0.217 859 P C 0.465 177.785 177.300 0.033 0.000 1.162 859 P CA 1.425 64.549 63.100 0.039 0.000 0.901 859 P CB 0.107 31.824 31.700 0.028 0.000 0.793 860 N N 0.009 118.722 118.700 0.023 0.000 3.083 860 N HA 0.187 4.937 4.740 0.018 0.000 0.260 860 N C -0.318 175.187 175.510 -0.007 0.000 1.163 860 N CA 0.182 53.233 53.050 0.002 0.000 1.060 860 N CB -0.170 38.309 38.487 -0.012 0.000 1.345 860 N HN 0.140 nan 8.380 nan 0.000 0.515 861 S N -1.134 114.579 115.700 0.021 0.000 2.537 861 S HA 0.686 5.166 4.470 0.018 0.000 0.270 861 S C -0.593 174.041 174.600 0.057 0.000 1.142 861 S CA -0.808 57.414 58.200 0.035 0.000 0.870 861 S CB 1.568 64.864 63.200 0.160 0.000 1.112 861 S HN 0.067 nan 8.310 nan 0.000 0.466 862 V N 0.133 120.071 119.914 0.040 0.000 2.962 862 V HA 0.908 5.039 4.120 0.018 0.000 0.313 862 V C -0.998 175.149 176.094 0.088 0.000 1.099 862 V CA -1.042 61.284 62.300 0.042 0.000 0.971 862 V CB 1.497 33.305 31.823 -0.025 0.000 1.028 862 V HN 1.082 nan 8.190 nan 0.000 0.430 863 L N 3.390 124.653 121.223 0.066 0.000 2.295 863 L HA 0.713 5.063 4.340 0.018 0.000 0.285 863 L C -1.202 175.693 176.870 0.043 0.000 1.035 863 L CA -0.271 54.583 54.840 0.024 0.000 0.806 863 L CB 1.457 43.496 42.059 -0.033 0.000 1.214 863 L HN 0.966 nan 8.230 nan 0.000 0.426 864 W N 7.676 128.861 121.300 -0.192 0.000 2.318 864 W HA 0.634 5.305 4.660 0.018 0.000 0.315 864 W C -1.798 174.612 176.519 -0.182 0.000 1.033 864 W CA -1.250 56.001 57.345 -0.157 0.000 1.275 864 W CB 0.742 30.162 29.460 -0.067 0.000 1.250 864 W HN 0.454 nan 8.180 nan 0.000 0.421 865 L N 5.313 126.461 121.223 -0.126 0.000 2.256 865 L HA 0.598 4.949 4.340 0.018 0.000 0.261 865 L C -0.267 176.537 176.870 -0.109 0.000 1.022 865 L CA -1.473 53.217 54.840 -0.249 0.000 0.828 865 L CB 1.687 43.446 42.059 -0.500 0.000 1.374 865 L HN 0.089 nan 8.230 nan 0.000 0.436 866 L N 0.357 121.652 121.223 0.119 0.000 2.333 866 L HA 0.524 4.875 4.340 0.018 0.000 0.269 866 L C -0.164 176.982 176.870 0.459 0.000 1.010 866 L CA -0.802 54.177 54.840 0.233 0.000 0.818 866 L CB 1.778 43.901 42.059 0.107 0.000 1.306 866 L HN 0.488 nan 8.230 nan 0.000 0.430 867 R N 2.558 123.273 120.500 0.358 0.000 2.878 867 R HA 0.199 4.549 4.340 0.018 0.000 0.239 867 R C -0.749 175.693 176.300 0.237 0.000 1.515 867 R CA 0.303 56.556 56.100 0.256 0.000 1.210 867 R CB -0.180 30.195 30.300 0.125 0.000 1.209 867 R HN 0.476 nan 8.270 nan 0.000 0.610 868 F N 4.200 124.222 119.950 0.120 0.000 2.627 868 F HA 0.299 4.836 4.527 0.016 0.000 0.344 868 F C -2.379 173.475 175.800 0.090 0.000 1.505 868 F CA -2.116 55.935 58.000 0.084 0.000 1.111 868 F CB 1.573 40.616 39.000 0.073 0.000 1.585 868 F HN 0.255 nan 8.300 nan 0.000 0.582 869 P HA 0.288 nan 4.420 nan 0.000 0.285 869 P C 0.317 177.688 177.300 0.118 0.000 1.280 869 P CA -0.105 63.121 63.100 0.211 0.000 0.862 869 P CB 1.819 33.599 31.700 0.134 0.000 1.153 870 A N 1.514 124.375 122.820 0.068 0.000 1.971 870 A HA -0.201 4.130 4.320 0.018 0.000 0.222 870 A C 1.888 179.432 177.584 -0.066 0.000 1.182 870 A CA 2.853 54.883 52.037 -0.012 0.000 0.649 870 A CB -2.000 16.991 19.000 -0.014 0.000 0.818 870 A HN 0.504 nan 8.150 nan 0.000 0.458 871 V N -2.371 117.522 119.914 -0.035 0.000 3.305 871 V HA 0.121 4.252 4.120 0.018 0.000 0.269 871 V C 1.958 178.004 176.094 -0.081 0.000 1.157 871 V CA 1.575 63.838 62.300 -0.062 0.000 1.157 871 V CB -1.293 30.505 31.823 -0.042 0.000 0.772 871 V HN 0.406 nan 8.190 nan 0.000 0.498 872 G N 0.147 108.912 108.800 -0.059 0.000 2.511 872 G HA2 -0.140 3.831 3.960 0.018 0.000 0.217 872 G HA3 -0.140 3.831 3.960 0.018 0.000 0.217 872 G C 1.352 176.172 174.900 -0.135 0.000 1.133 872 G CA 0.628 45.688 45.100 -0.066 0.000 0.792 872 G HN 0.628 nan 8.290 nan 0.000 0.539 873 E N 1.226 121.262 120.200 -0.273 0.000 2.038 873 E HA -0.129 4.231 4.350 0.018 0.000 0.195 873 E C 0.066 176.438 176.600 -0.380 0.000 1.000 873 E CA 1.406 57.426 56.400 -0.633 0.000 0.803 873 E CB -0.319 28.825 29.700 -0.927 0.000 0.750 873 E HN 0.371 nan 8.360 nan 0.000 0.448 874 P HA -0.080 nan 4.420 nan 0.000 0.223 874 P C 0.623 177.794 177.300 -0.216 0.000 1.151 874 P CA 0.991 63.969 63.100 -0.203 0.000 0.787 874 P CB 0.028 31.627 31.700 -0.168 0.000 0.788 875 N N 0.102 118.662 118.700 -0.234 0.000 2.135 875 N HA -0.049 4.701 4.740 0.018 0.000 0.186 875 N C 1.855 177.191 175.510 -0.291 0.000 1.027 875 N CA 0.809 53.657 53.050 -0.337 0.000 0.849 875 N CB -0.651 37.658 38.487 -0.296 0.000 1.002 875 N HN 0.056 nan 8.380 nan 0.000 0.425 876 I N 2.018 122.526 120.570 -0.104 0.000 2.208 876 I HA -0.217 3.964 4.170 0.018 0.000 0.245 876 I C 2.191 178.387 176.117 0.131 0.000 1.097 876 I CA 1.226 62.584 61.300 0.097 0.000 1.363 876 I CB -0.996 37.187 38.000 0.306 0.000 1.051 876 I HN 0.232 nan 8.210 nan 0.000 0.413 877 Q N -0.021 119.815 119.800 0.060 0.000 2.079 877 Q HA -0.252 4.099 4.340 0.018 0.000 0.200 877 Q C 2.172 178.173 176.000 0.000 0.000 0.974 877 Q CA 1.383 57.230 55.803 0.072 0.000 0.840 877 Q CB -0.351 28.404 28.738 0.029 0.000 0.898 877 Q HN 0.475 nan 8.270 nan 0.000 0.430 878 Q N 0.214 119.934 119.800 -0.133 0.000 2.061 878 Q HA -0.173 4.178 4.340 0.018 0.000 0.204 878 Q C 1.675 177.599 176.000 -0.127 0.000 0.984 878 Q CA 1.648 57.332 55.803 -0.198 0.000 0.846 878 Q CB -0.343 28.165 28.738 -0.384 0.000 0.902 878 Q HN 0.373 nan 8.270 nan 0.000 0.421 879 Y N -0.315 119.995 120.300 0.017 0.000 2.242 879 Y HA -0.031 4.530 4.550 0.017 0.000 0.291 879 Y C 2.273 178.231 175.900 0.096 0.000 1.137 879 Y CA 0.921 59.064 58.100 0.071 0.000 1.181 879 Y CB -1.068 37.461 38.460 0.115 0.000 0.989 879 Y HN 0.245 nan 8.280 nan 0.000 0.527 880 A N -0.157 122.809 122.820 0.244 0.000 1.877 880 A HA -0.281 4.049 4.320 0.018 0.000 0.216 880 A C 2.260 179.925 177.584 0.135 0.000 1.186 880 A CA 1.870 54.022 52.037 0.193 0.000 0.620 880 A CB -0.873 18.244 19.000 0.195 0.000 0.822 880 A HN 0.528 nan 8.150 nan 0.000 0.443 881 Q N -0.337 119.523 119.800 0.100 0.000 2.084 881 Q HA -0.233 4.118 4.340 0.018 0.000 0.202 881 Q C 1.558 177.600 176.000 0.071 0.000 0.978 881 Q CA 1.827 57.671 55.803 0.069 0.000 0.844 881 Q CB -0.201 28.559 28.738 0.037 0.000 0.898 881 Q HN 0.638 nan 8.270 nan 0.000 0.426 882 N N 0.082 118.834 118.700 0.086 0.000 2.289 882 N HA -0.121 4.630 4.740 0.018 0.000 0.184 882 N C 1.200 176.766 175.510 0.094 0.000 1.016 882 N CA 1.211 54.317 53.050 0.094 0.000 0.872 882 N CB -0.096 38.473 38.487 0.137 0.000 0.973 882 N HN 0.377 nan 8.380 nan 0.000 0.433 883 M N -0.911 118.754 119.600 0.108 0.000 2.561 883 M HA 0.157 4.647 4.480 0.018 0.000 0.238 883 M C 0.736 177.079 176.300 0.071 0.000 1.131 883 M CA 0.212 55.565 55.300 0.088 0.000 1.046 883 M CB 0.342 33.003 32.600 0.101 0.000 1.532 883 M HN 0.211 nan 8.290 nan 0.000 0.497 884 G N 1.407 110.248 108.800 0.068 0.000 2.132 884 G HA2 -0.219 3.752 3.960 0.018 0.000 0.234 884 G HA3 -0.219 3.752 3.960 0.018 0.000 0.234 884 G C -0.184 174.752 174.900 0.060 0.000 0.989 884 G CA -0.417 44.716 45.100 0.056 0.000 0.676 884 G HN 0.396 nan 8.290 nan 0.000 0.522 885 L N 1.105 122.373 121.223 0.074 0.000 2.264 885 L HA 0.422 4.772 4.340 0.018 0.000 0.289 885 L C -1.830 175.083 176.870 0.073 0.000 1.044 885 L CA -2.198 52.689 54.840 0.078 0.000 0.807 885 L CB 1.411 43.530 42.059 0.100 0.000 1.192 885 L HN -0.118 nan 8.230 nan 0.000 0.425 886 P HA -0.013 nan 4.420 nan 0.000 0.269 886 P C 0.353 177.693 177.300 0.067 0.000 1.215 886 P CA -0.216 62.917 63.100 0.055 0.000 0.780 886 P CB 0.632 32.359 31.700 0.045 0.000 0.898 887 Q N 2.518 122.356 119.800 0.063 0.000 2.173 887 Q HA -0.289 4.062 4.340 0.018 0.000 0.208 887 Q C 1.225 177.277 176.000 0.087 0.000 0.989 887 Q CA 2.061 57.911 55.803 0.078 0.000 0.872 887 Q CB -0.285 28.489 28.738 0.060 0.000 0.909 887 Q HN 0.475 nan 8.270 nan 0.000 0.420 888 N N -0.687 118.052 118.700 0.065 0.000 2.449 888 N HA -0.076 4.675 4.740 0.018 0.000 0.191 888 N C 0.566 176.108 175.510 0.054 0.000 1.161 888 N CA 0.306 53.389 53.050 0.056 0.000 0.863 888 N CB 0.114 38.624 38.487 0.037 0.000 0.980 888 N HN 0.152 nan 8.380 nan 0.000 0.458 889 R N 0.111 120.652 120.500 0.069 0.000 2.246 889 R HA 0.326 4.677 4.340 0.018 0.000 0.199 889 R C 0.182 176.526 176.300 0.073 0.000 0.984 889 R CA 0.122 56.263 56.100 0.068 0.000 1.015 889 R CB 0.401 30.748 30.300 0.079 0.000 0.930 889 R HN 0.336 nan 8.270 nan 0.000 0.475 890 I N 1.583 122.209 120.570 0.094 0.000 2.436 890 I HA 0.374 4.554 4.170 0.018 0.000 0.289 890 I C -0.380 175.797 176.117 0.100 0.000 1.010 890 I CA -0.667 60.682 61.300 0.083 0.000 1.098 890 I CB 2.081 40.164 38.000 0.139 0.000 1.266 890 I HN -0.260 nan 8.210 nan 0.000 0.434 891 I N 5.809 126.402 120.570 0.038 0.000 2.378 891 I HA 0.377 4.558 4.170 0.018 0.000 0.291 891 I C -0.853 175.339 176.117 0.124 0.000 0.992 891 I CA -0.445 60.915 61.300 0.100 0.000 1.154 891 I CB 1.523 39.522 38.000 -0.001 0.000 1.315 891 I HN 0.340 nan 8.210 nan 0.000 0.448 892 F N 3.643 123.723 119.950 0.216 0.000 2.421 892 F HA 0.439 4.976 4.527 0.017 0.000 0.337 892 F C 0.516 176.471 175.800 0.259 0.000 1.105 892 F CA -0.083 58.059 58.000 0.238 0.000 1.049 892 F CB 1.872 40.962 39.000 0.150 0.000 1.139 892 F HN 0.328 nan 8.300 nan 0.000 0.479 893 S N 3.421 119.381 115.700 0.433 0.000 2.568 893 S HA 0.570 5.050 4.470 0.018 0.000 0.302 893 S C -2.701 172.016 174.600 0.195 0.000 1.082 893 S CA -1.530 56.873 58.200 0.339 0.000 1.009 893 S CB 1.960 65.392 63.200 0.388 0.000 1.069 893 S HN 0.213 nan 8.310 nan 0.000 0.500 894 P HA 0.148 nan 4.420 nan 0.000 0.269 894 P C -0.630 176.620 177.300 -0.083 0.000 1.215 894 P CA -0.434 62.686 63.100 0.034 0.000 0.780 894 P CB 0.251 31.975 31.700 0.040 0.000 0.898 895 V N 1.592 121.379 119.914 -0.211 0.000 2.788 895 V HA 0.244 4.374 4.120 0.018 0.000 0.307 895 V C 0.879 176.828 176.094 -0.241 0.000 1.069 895 V CA 0.799 62.859 62.300 -0.400 0.000 1.173 895 V CB -0.206 31.219 31.823 -0.663 0.000 0.925 895 V HN 0.749 nan 8.190 nan 0.000 0.492 896 A N 6.553 129.230 122.820 -0.238 0.000 2.350 896 A HA 0.918 5.248 4.320 0.018 0.000 0.318 896 A C -2.589 174.947 177.584 -0.081 0.000 1.132 896 A CA -1.904 50.069 52.037 -0.107 0.000 0.811 896 A CB 0.991 19.955 19.000 -0.060 0.000 1.313 896 A HN 0.696 nan 8.150 nan 0.000 0.454 897 P HA 0.091 nan 4.420 nan 0.000 0.267 897 P C 0.549 177.873 177.300 0.040 0.000 1.201 897 P CA -0.071 63.039 63.100 0.017 0.000 0.775 897 P CB 0.574 32.297 31.700 0.039 0.000 0.854 898 K N 2.135 122.576 120.400 0.069 0.000 2.020 898 K HA -0.246 4.084 4.320 0.018 0.000 0.212 898 K C 1.828 178.476 176.600 0.080 0.000 1.050 898 K CA 1.807 58.156 56.287 0.104 0.000 0.929 898 K CB -0.529 32.032 32.500 0.103 0.000 0.714 898 K HN 0.432 nan 8.250 nan 0.000 0.443 899 E N 0.772 121.041 120.200 0.116 0.000 2.051 899 E HA -0.256 4.105 4.350 0.018 0.000 0.192 899 E C 1.957 178.538 176.600 -0.031 0.000 0.991 899 E CA 1.579 58.014 56.400 0.059 0.000 0.799 899 E CB -0.120 29.714 29.700 0.224 0.000 0.748 899 E HN 0.557 nan 8.360 nan 0.000 0.449 900 E N -0.521 119.695 120.200 0.027 0.000 2.110 900 E HA -0.263 4.098 4.350 0.018 0.000 0.193 900 E C 2.181 178.748 176.600 -0.055 0.000 0.988 900 E CA 1.433 57.849 56.400 0.026 0.000 0.804 900 E CB -0.326 29.415 29.700 0.068 0.000 0.745 900 E HN 0.345 nan 8.360 nan 0.000 0.458 901 H N 0.112 119.074 119.070 -0.180 0.000 2.319 901 H HA -0.102 4.464 4.556 0.017 0.000 0.299 901 H C 1.881 177.049 175.328 -0.266 0.000 1.092 901 H CA 2.214 58.078 56.048 -0.307 0.000 1.302 901 H CB -0.372 29.238 29.762 -0.253 0.000 1.373 901 H HN 0.048 nan 8.280 nan 0.000 0.497 902 V N 0.780 120.374 119.914 -0.534 0.000 2.379 902 V HA -0.163 3.968 4.120 0.018 0.000 0.245 902 V C 2.738 178.643 176.094 -0.314 0.000 1.044 902 V CA 2.012 63.984 62.300 -0.546 0.000 1.036 902 V CB -0.637 30.765 31.823 -0.701 0.000 0.664 902 V HN 0.415 nan 8.190 nan 0.000 0.453 903 R N 1.063 121.422 120.500 -0.236 0.000 2.081 903 R HA -0.179 4.172 4.340 0.018 0.000 0.235 903 R C 2.474 178.750 176.300 -0.040 0.000 1.131 903 R CA 1.758 57.795 56.100 -0.104 0.000 0.960 903 R CB -0.262 30.030 30.300 -0.014 0.000 0.856 903 R HN 0.634 nan 8.270 nan 0.000 0.436 904 R N -0.516 119.950 120.500 -0.058 0.000 2.280 904 R HA 0.037 4.388 4.340 0.018 0.000 0.207 904 R C 1.860 178.221 176.300 0.103 0.000 1.043 904 R CA 1.145 57.264 56.100 0.031 0.000 1.006 904 R CB -0.434 29.808 30.300 -0.096 0.000 0.885 904 R HN 0.267 nan 8.270 nan 0.000 0.467 905 G N 1.538 110.354 108.800 0.027 0.000 2.462 905 G HA2 -0.284 3.687 3.960 0.018 0.000 0.220 905 G HA3 -0.284 3.687 3.960 0.018 0.000 0.220 905 G C 1.229 176.200 174.900 0.117 0.000 1.121 905 G CA 0.392 45.584 45.100 0.154 0.000 0.758 905 G HN 0.441 nan 8.290 nan 0.000 0.559 906 Q N -0.423 119.418 119.800 0.069 0.000 2.368 906 Q HA 0.046 4.397 4.340 0.018 0.000 0.210 906 Q C 2.302 178.331 176.000 0.047 0.000 0.982 906 Q CA 0.504 56.329 55.803 0.037 0.000 0.884 906 Q CB -0.175 28.569 28.738 0.010 0.000 0.933 906 Q HN 0.487 nan 8.270 nan 0.000 0.460 907 L N -0.271 121.038 121.223 0.144 0.000 2.418 907 L HA 0.105 4.455 4.340 0.018 0.000 0.218 907 L C 1.049 177.962 176.870 0.073 0.000 1.125 907 L CA -0.395 54.504 54.840 0.098 0.000 0.835 907 L CB -0.196 41.934 42.059 0.119 0.000 0.953 907 L HN 0.051 nan 8.230 nan 0.000 0.454 908 A N -0.244 122.686 122.820 0.184 0.000 2.287 908 A HA 0.128 4.458 4.320 0.018 0.000 0.273 908 A C 0.562 178.112 177.584 -0.056 0.000 1.091 908 A CA -0.357 51.740 52.037 0.099 0.000 0.817 908 A CB 0.446 19.521 19.000 0.124 0.000 1.069 908 A HN 0.108 nan 8.150 nan 0.000 0.492 909 D N -0.846 119.467 120.400 -0.145 0.000 2.259 909 D HA 0.169 4.819 4.640 0.018 0.000 0.216 909 D C -0.153 176.047 176.300 -0.167 0.000 0.961 909 D CA 1.445 55.331 54.000 -0.189 0.000 0.878 909 D CB 0.459 41.089 40.800 -0.285 0.000 1.009 909 D HN 0.228 nan 8.370 nan 0.000 0.490 910 V N 0.533 120.339 119.914 -0.180 0.000 2.932 910 V HA 0.171 4.301 4.120 0.018 0.000 0.307 910 V C -0.674 175.370 176.094 -0.083 0.000 1.147 910 V CA -1.119 61.120 62.300 -0.101 0.000 0.951 910 V CB 2.647 34.454 31.823 -0.026 0.000 1.031 910 V HN 0.171 nan 8.190 nan 0.000 0.426 911 C N 5.966 125.201 119.300 -0.108 0.000 2.307 911 C HA 0.673 5.144 4.460 0.018 0.000 0.340 911 C C -0.009 174.899 174.990 -0.136 0.000 1.275 911 C CA -0.457 58.453 59.018 -0.179 0.000 1.811 911 C CB -0.764 26.859 27.740 -0.196 0.000 2.372 911 C HN 0.813 nan 8.230 nan 0.000 0.531 912 L N 5.940 127.039 121.223 -0.207 0.000 2.270 912 L HA 0.303 4.654 4.340 0.018 0.000 0.286 912 L C 0.165 177.094 176.870 0.097 0.000 1.059 912 L CA -0.077 54.689 54.840 -0.123 0.000 0.839 912 L CB 0.447 42.253 42.059 -0.422 0.000 1.221 912 L HN 0.721 nan 8.230 nan 0.000 0.431 913 D N 2.137 122.665 120.400 0.213 0.000 2.372 913 D HA 0.086 4.736 4.640 0.018 0.000 0.243 913 D C 0.114 176.640 176.300 0.377 0.000 1.121 913 D CA -0.115 54.022 54.000 0.229 0.000 0.898 913 D CB 1.112 41.999 40.800 0.145 0.000 1.202 913 D HN 0.479 nan 8.370 nan 0.000 0.428 914 T N 2.216 116.917 114.554 0.245 0.000 2.752 914 T HA 0.267 4.628 4.350 0.018 0.000 0.295 914 T C -1.944 172.761 174.700 0.008 0.000 0.923 914 T CA -1.328 60.845 62.100 0.121 0.000 1.112 914 T CB 1.393 70.276 68.868 0.026 0.000 0.884 914 T HN 0.235 nan 8.240 nan 0.000 0.525 915 P HA 0.013 nan 4.420 nan 0.000 0.220 915 P C 1.611 178.865 177.300 -0.077 0.000 1.152 915 P CA -0.058 62.994 63.100 -0.080 0.000 0.812 915 P CB 0.058 31.649 31.700 -0.182 0.000 0.792 916 L N -0.929 120.222 121.223 -0.120 0.000 1.989 916 L HA -0.076 4.275 4.340 0.018 0.000 0.211 916 L C 0.654 177.493 176.870 -0.052 0.000 1.071 916 L CA 1.839 56.623 54.840 -0.094 0.000 0.749 916 L CB -0.640 41.347 42.059 -0.120 0.000 0.890 916 L HN 0.038 nan 8.230 nan 0.000 0.431 917 C N 0.513 119.771 119.300 -0.070 0.000 2.599 917 C HA 0.391 4.862 4.460 0.018 0.000 0.354 917 C C -0.047 174.880 174.990 -0.105 0.000 1.092 917 C CA -1.399 57.583 59.018 -0.060 0.000 1.280 917 C CB -0.544 27.145 27.740 -0.085 0.000 1.829 917 C HN 0.571 nan 8.230 nan 0.000 0.454 918 N N 2.312 121.002 118.700 -0.016 0.000 2.326 918 N HA 0.392 5.143 4.740 0.018 0.000 0.239 918 N C 0.605 176.012 175.510 -0.171 0.000 1.301 918 N CA 0.047 53.090 53.050 -0.011 0.000 0.909 918 N CB 0.503 39.062 38.487 0.121 0.000 1.156 918 N HN 0.884 nan 8.380 nan 0.000 0.462 919 G N -0.767 107.985 108.800 -0.081 0.000 2.380 919 G HA2 0.013 3.984 3.960 0.018 0.000 0.242 919 G HA3 0.013 3.984 3.960 0.018 0.000 0.242 919 G C -0.353 174.528 174.900 -0.031 0.000 1.298 919 G CA 0.010 45.056 45.100 -0.089 0.000 0.878 919 G HN 0.710 nan 8.290 nan 0.000 0.542 920 H N 0.778 119.758 119.070 -0.151 0.000 2.570 920 H HA 0.038 4.604 4.556 0.017 0.000 0.268 920 H C 2.640 177.816 175.328 -0.254 0.000 1.175 920 H CA 0.380 56.169 56.048 -0.433 0.000 1.686 920 H CB 0.238 29.856 29.762 -0.240 0.000 1.456 920 H HN 0.488 nan 8.280 nan 0.000 0.592 921 T N 0.559 115.295 114.554 0.303 0.000 2.699 921 T HA -0.177 4.183 4.350 0.018 0.000 0.268 921 T C 1.880 176.760 174.700 0.300 0.000 1.036 921 T CA 2.109 64.444 62.100 0.391 0.000 1.147 921 T CB -0.528 68.536 68.868 0.327 0.000 0.862 921 T HN 0.383 nan 8.240 nan 0.000 0.446 922 T N 0.982 115.664 114.554 0.213 0.000 2.833 922 T HA -0.007 4.354 4.350 0.018 0.000 0.269 922 T C 2.254 177.049 174.700 0.159 0.000 1.054 922 T CA 1.155 63.395 62.100 0.233 0.000 1.135 922 T CB -0.745 68.220 68.868 0.162 0.000 0.869 922 T HN 0.530 nan 8.240 nan 0.000 0.466 923 G N 1.862 110.700 108.800 0.064 0.000 2.404 923 G HA2 -0.169 3.802 3.960 0.018 0.000 0.215 923 G HA3 -0.169 3.802 3.960 0.018 0.000 0.215 923 G C 1.548 176.475 174.900 0.044 0.000 1.174 923 G CA 0.620 45.726 45.100 0.011 0.000 0.780 923 G HN 0.285 nan 8.290 nan 0.000 0.537 924 M N 1.240 120.874 119.600 0.058 0.000 2.108 924 M HA -0.049 4.441 4.480 0.018 0.000 0.261 924 M C 2.009 178.370 176.300 0.102 0.000 1.066 924 M CA 1.081 56.423 55.300 0.071 0.000 1.107 924 M CB -1.085 31.581 32.600 0.110 0.000 1.356 924 M HN 0.128 nan 8.290 nan 0.000 0.406 925 D N 0.125 120.670 120.400 0.242 0.000 2.104 925 D HA -0.123 4.527 4.640 0.018 0.000 0.194 925 D C 2.247 178.623 176.300 0.128 0.000 0.994 925 D CA 1.062 55.225 54.000 0.271 0.000 0.830 925 D CB -0.392 40.572 40.800 0.273 0.000 0.959 925 D HN 0.174 nan 8.370 nan 0.000 0.452 926 V N 0.590 120.565 119.914 0.101 0.000 2.453 926 V HA -0.128 4.003 4.120 0.018 0.000 0.247 926 V C 2.389 178.522 176.094 0.064 0.000 1.048 926 V CA 0.923 63.249 62.300 0.044 0.000 1.049 926 V CB -0.178 31.632 31.823 -0.020 0.000 0.672 926 V HN 0.153 nan 8.190 nan 0.000 0.457 927 L N -1.069 120.228 121.223 0.124 0.000 2.141 927 L HA -0.188 4.162 4.340 0.018 0.000 0.209 927 L C 2.360 179.328 176.870 0.163 0.000 1.094 927 L CA 1.835 56.778 54.840 0.171 0.000 0.763 927 L CB -0.579 41.632 42.059 0.253 0.000 0.908 927 L HN 0.548 nan 8.230 nan 0.000 0.437 928 W N 0.912 122.148 121.300 -0.106 0.000 2.392 928 W HA -0.177 4.495 4.660 0.019 0.000 0.279 928 W C 2.068 178.455 176.519 -0.220 0.000 1.225 928 W CA 1.087 58.185 57.345 -0.412 0.000 1.233 928 W CB 0.206 29.382 29.460 -0.472 0.000 1.122 928 W HN 0.165 nan 8.180 nan 0.000 0.561 929 A N 0.029 122.804 122.820 -0.075 0.000 2.208 929 A HA 0.251 4.581 4.320 0.018 0.000 0.209 929 A C 1.600 179.222 177.584 0.064 0.000 1.161 929 A CA 1.308 53.312 52.037 -0.056 0.000 0.782 929 A CB -0.908 18.090 19.000 -0.003 0.000 0.816 929 A HN 0.607 nan 8.150 nan 0.000 0.477 930 G N -1.464 107.358 108.800 0.036 0.000 2.132 930 G HA2 -0.190 3.781 3.960 0.018 0.000 0.228 930 G HA3 -0.190 3.781 3.960 0.018 0.000 0.228 930 G C 0.195 175.143 174.900 0.079 0.000 1.000 930 G CA 0.302 45.499 45.100 0.162 0.000 0.693 930 G HN 0.585 nan 8.290 nan 0.000 0.515 931 T N 2.696 117.268 114.554 0.030 0.000 2.733 931 T HA 0.518 4.879 4.350 0.018 0.000 0.294 931 T C -2.185 172.502 174.700 -0.022 0.000 0.956 931 T CA -0.930 61.162 62.100 -0.013 0.000 0.987 931 T CB 1.916 70.764 68.868 -0.034 0.000 0.920 931 T HN 0.072 nan 8.240 nan 0.000 0.470 932 P HA 0.104 nan 4.420 nan 0.000 0.264 932 P C -0.567 176.703 177.300 -0.051 0.000 1.183 932 P CA -0.035 63.039 63.100 -0.043 0.000 0.763 932 P CB 0.373 32.035 31.700 -0.064 0.000 0.807 933 M N 3.883 123.457 119.600 -0.043 0.000 2.243 933 M HA 0.362 4.853 4.480 0.018 0.000 0.324 933 M C -1.361 174.903 176.300 -0.061 0.000 1.031 933 M CA -0.849 54.419 55.300 -0.053 0.000 0.949 933 M CB 1.304 33.884 32.600 -0.035 0.000 1.615 933 M HN -0.078 nan 8.290 nan 0.000 0.430 934 V N 3.801 123.650 119.914 -0.108 0.000 2.465 934 V HA 0.546 4.677 4.120 0.018 0.000 0.279 934 V C 0.110 176.141 176.094 -0.105 0.000 1.045 934 V CA -0.262 61.919 62.300 -0.199 0.000 0.938 934 V CB 1.306 32.854 31.823 -0.458 0.000 0.986 934 V HN 0.927 nan 8.190 nan 0.000 0.467 935 T N 5.291 119.844 114.554 -0.000 0.000 2.903 935 T HA 0.621 4.981 4.350 0.018 0.000 0.299 935 T C -0.921 173.933 174.700 0.258 0.000 1.093 935 T CA -0.629 61.583 62.100 0.187 0.000 1.002 935 T CB 1.510 70.440 68.868 0.104 0.000 1.127 935 T HN 0.667 nan 8.240 nan 0.000 0.488 936 M N 5.577 125.354 119.600 0.294 0.000 1.999 936 M HA 0.416 4.906 4.480 0.018 0.000 0.299 936 M C -2.485 173.870 176.300 0.092 0.000 0.900 936 M CA -2.094 53.320 55.300 0.189 0.000 0.904 936 M CB 1.615 34.304 32.600 0.148 0.000 1.477 936 M HN 0.339 nan 8.290 nan 0.000 0.403 937 P HA 0.198 nan 4.420 nan 0.000 0.268 937 P C -0.272 177.054 177.300 0.043 0.000 1.205 937 P CA 0.167 63.301 63.100 0.056 0.000 0.771 937 P CB 1.116 32.846 31.700 0.051 0.000 0.858 938 G N 2.076 110.902 108.800 0.042 0.000 2.945 938 G HA2 0.179 4.150 3.960 0.018 0.000 0.156 938 G HA3 0.179 4.150 3.960 0.018 0.000 0.156 938 G C 0.462 175.396 174.900 0.057 0.000 1.375 938 G CA -0.176 44.948 45.100 0.039 0.000 1.039 938 G HN 0.466 nan 8.290 nan 0.000 0.586 939 E N -0.673 119.578 120.200 0.086 0.000 2.330 939 E HA 0.084 4.445 4.350 0.018 0.000 0.200 939 E C 1.034 177.671 176.600 0.062 0.000 0.922 939 E CA 0.397 56.854 56.400 0.096 0.000 0.935 939 E CB 0.311 30.141 29.700 0.217 0.000 0.917 939 E HN 0.503 nan 8.360 nan 0.000 0.491 940 T N -0.725 113.901 114.554 0.121 0.000 2.898 940 T HA 0.098 4.458 4.350 0.018 0.000 0.301 940 T C 1.275 176.013 174.700 0.064 0.000 1.049 940 T CA -0.425 61.718 62.100 0.073 0.000 1.095 940 T CB 1.440 70.362 68.868 0.089 0.000 0.976 940 T HN 0.051 nan 8.240 nan 0.000 0.539 941 L N 1.705 122.967 121.223 0.066 0.000 2.021 941 L HA -0.123 4.228 4.340 0.018 0.000 0.215 941 L C 2.815 179.748 176.870 0.105 0.000 1.074 941 L CA 2.119 57.032 54.840 0.121 0.000 0.760 941 L CB -1.017 41.139 42.059 0.161 0.000 0.889 941 L HN 0.969 nan 8.230 nan 0.000 0.433 942 A N -1.026 121.864 122.820 0.116 0.000 2.067 942 A HA -0.169 4.162 4.320 0.018 0.000 0.219 942 A C 2.278 180.005 177.584 0.238 0.000 1.158 942 A CA 1.531 53.704 52.037 0.225 0.000 0.661 942 A CB -0.612 18.515 19.000 0.211 0.000 0.801 942 A HN 0.657 nan 8.150 nan 0.000 0.452 943 S N -1.551 114.225 115.700 0.126 0.000 2.575 943 S HA 0.153 4.634 4.470 0.018 0.000 0.215 943 S C 1.358 176.007 174.600 0.081 0.000 0.966 943 S CA 0.178 58.432 58.200 0.090 0.000 0.911 943 S CB -0.055 63.178 63.200 0.055 0.000 0.780 943 S HN 0.597 nan 8.310 nan 0.000 0.514 944 R N -0.194 120.356 120.500 0.084 0.000 2.509 944 R HA 0.345 4.695 4.340 0.018 0.000 0.297 944 R C 1.214 177.541 176.300 0.045 0.000 0.951 944 R CA 0.209 56.348 56.100 0.065 0.000 1.103 944 R CB 0.224 30.566 30.300 0.070 0.000 1.283 944 R HN 0.254 nan 8.270 nan 0.000 0.534 945 V N 1.172 121.094 119.914 0.012 0.000 2.343 945 V HA -0.240 3.890 4.120 0.018 0.000 0.247 945 V C 2.447 178.463 176.094 -0.129 0.000 1.051 945 V CA 2.338 64.575 62.300 -0.105 0.000 1.036 945 V CB -0.446 31.118 31.823 -0.432 0.000 0.654 945 V HN 0.372 nan 8.190 nan 0.000 0.451 946 A N 0.033 122.817 122.820 -0.060 0.000 1.902 946 A HA -0.126 4.204 4.320 0.018 0.000 0.217 946 A C 2.430 179.996 177.584 -0.030 0.000 1.181 946 A CA 2.060 54.064 52.037 -0.055 0.000 0.623 946 A CB -0.822 18.178 19.000 0.000 0.000 0.818 946 A HN 0.577 nan 8.150 nan 0.000 0.443 947 A N -0.824 121.998 122.820 0.003 0.000 1.978 947 A HA -0.113 4.217 4.320 0.018 0.000 0.220 947 A C 2.457 180.042 177.584 0.002 0.000 1.170 947 A CA 2.184 54.228 52.037 0.012 0.000 0.636 947 A CB -0.853 18.164 19.000 0.029 0.000 0.810 947 A HN 0.574 nan 8.150 nan 0.000 0.448 948 S N -0.835 114.863 115.700 -0.003 0.000 2.368 948 S HA -0.209 4.271 4.470 0.018 0.000 0.224 948 S C 2.139 176.728 174.600 -0.018 0.000 1.029 948 S CA 1.613 59.816 58.200 0.005 0.000 0.988 948 S CB -0.347 62.877 63.200 0.040 0.000 0.838 948 S HN 0.693 nan 8.310 nan 0.000 0.462 949 Q N 0.265 120.024 119.800 -0.067 0.000 2.084 949 Q HA -0.021 4.329 4.340 0.018 0.000 0.202 949 Q C 2.267 178.238 176.000 -0.050 0.000 0.978 949 Q CA 1.562 57.310 55.803 -0.091 0.000 0.844 949 Q CB -0.284 28.364 28.738 -0.149 0.000 0.898 949 Q HN 0.506 nan 8.270 nan 0.000 0.426 950 L N -0.167 121.039 121.223 -0.029 0.000 2.093 950 L HA -0.161 4.189 4.340 0.018 0.000 0.208 950 L C 2.350 179.223 176.870 0.004 0.000 1.085 950 L CA 1.076 55.911 54.840 -0.008 0.000 0.755 950 L CB -0.420 41.638 42.059 -0.002 0.000 0.904 950 L HN 0.246 nan 8.230 nan 0.000 0.435 951 T N -1.371 113.188 114.554 0.009 0.000 2.777 951 T HA -0.227 4.133 4.350 0.018 0.000 0.266 951 T C 2.008 176.729 174.700 0.035 0.000 1.040 951 T CA 1.460 63.574 62.100 0.023 0.000 1.141 951 T CB -0.401 68.482 68.868 0.024 0.000 0.868 951 T HN 0.494 nan 8.240 nan 0.000 0.444 952 C N 1.198 120.516 119.300 0.031 0.000 2.446 952 C HA 0.059 4.529 4.460 0.018 0.000 0.277 952 C C 2.544 177.528 174.990 -0.010 0.000 1.275 952 C CA 0.356 59.392 59.018 0.030 0.000 1.727 952 C CB -1.443 26.309 27.740 0.020 0.000 2.010 952 C HN 0.489 nan 8.230 nan 0.000 0.486 953 L N 1.652 122.871 121.223 -0.007 0.000 2.083 953 L HA 0.206 4.556 4.340 0.018 0.000 0.209 953 L C 1.693 178.569 176.870 0.010 0.000 1.083 953 L CA 2.475 57.319 54.840 0.006 0.000 0.752 953 L CB -0.768 41.303 42.059 0.020 0.000 0.899 953 L HN 0.635 nan 8.230 nan 0.000 0.433 954 G N -2.280 106.528 108.800 0.013 0.000 2.215 954 G HA2 -0.207 3.763 3.960 0.018 0.000 0.198 954 G HA3 -0.207 3.763 3.960 0.018 0.000 0.198 954 G C 0.089 174.999 174.900 0.017 0.000 1.047 954 G CA -0.118 44.992 45.100 0.018 0.000 0.747 954 G HN 0.337 nan 8.290 nan 0.000 0.495 955 C N 1.543 120.852 119.300 0.015 0.000 3.273 955 C HA 0.447 4.918 4.460 0.018 0.000 0.227 955 C C 2.059 177.061 174.990 0.020 0.000 1.409 955 C CA -0.397 58.629 59.018 0.013 0.000 1.516 955 C CB -0.931 26.810 27.740 0.003 0.000 1.853 955 C HN 0.569 nan 8.230 nan 0.000 0.472 956 L N 1.373 122.612 121.223 0.027 0.000 2.191 956 L HA -0.125 4.226 4.340 0.018 0.000 0.212 956 L C 2.793 179.685 176.870 0.037 0.000 1.103 956 L CA 1.348 56.206 54.840 0.030 0.000 0.769 956 L CB -0.195 41.883 42.059 0.031 0.000 0.908 956 L HN 0.648 nan 8.230 nan 0.000 0.438 957 E N 0.824 121.053 120.200 0.049 0.000 2.472 957 E HA -0.184 4.177 4.350 0.018 0.000 0.200 957 E C 1.677 178.314 176.600 0.062 0.000 1.046 957 E CA 1.013 57.457 56.400 0.073 0.000 0.871 957 E CB -0.171 29.608 29.700 0.131 0.000 0.806 957 E HN 0.556 nan 8.360 nan 0.000 0.533 958 L N 0.710 121.953 121.223 0.033 0.000 2.640 958 L HA 0.332 4.682 4.340 0.018 0.000 0.230 958 L C 0.715 177.584 176.870 -0.001 0.000 1.123 958 L CA -0.155 54.689 54.840 0.007 0.000 0.900 958 L CB 0.267 42.320 42.059 -0.009 0.000 1.146 958 L HN -0.031 nan 8.230 nan 0.000 0.484 959 I N 0.809 121.391 120.570 0.021 0.000 2.312 959 I HA 0.329 4.509 4.170 0.018 0.000 0.290 959 I C 0.395 176.542 176.117 0.048 0.000 1.008 959 I CA -0.292 61.030 61.300 0.036 0.000 1.226 959 I CB 1.374 39.395 38.000 0.035 0.000 1.371 959 I HN -0.058 nan 8.210 nan 0.000 0.468 960 A N 6.327 129.194 122.820 0.078 0.000 2.309 960 A HA 0.425 4.755 4.320 0.018 0.000 0.298 960 A C 0.781 178.418 177.584 0.089 0.000 1.165 960 A CA -0.561 51.535 52.037 0.097 0.000 0.821 960 A CB 0.684 19.790 19.000 0.176 0.000 1.102 960 A HN 0.809 nan 8.150 nan 0.000 0.500 961 K N 0.509 120.948 120.400 0.064 0.000 2.361 961 K HA 0.005 4.336 4.320 0.018 0.000 0.196 961 K C -0.130 176.495 176.600 0.041 0.000 1.039 961 K CA 1.058 57.373 56.287 0.047 0.000 1.001 961 K CB -0.022 32.498 32.500 0.034 0.000 0.795 961 K HN 0.916 nan 8.250 nan 0.000 0.495 962 N N -2.071 116.659 118.700 0.051 0.000 3.116 962 N HA 0.128 4.878 4.740 0.018 0.000 0.244 962 N C -0.136 175.401 175.510 0.045 0.000 1.485 962 N CA -0.857 52.210 53.050 0.029 0.000 0.884 962 N CB 0.579 39.074 38.487 0.014 0.000 1.415 962 N HN -0.339 nan 8.380 nan 0.000 0.524 963 R N -1.007 119.493 120.500 -0.001 0.000 2.105 963 R HA -0.150 4.200 4.340 0.018 0.000 0.239 963 R C 1.408 177.741 176.300 0.056 0.000 1.135 963 R CA 1.729 57.821 56.100 -0.012 0.000 0.967 963 R CB -0.272 29.979 30.300 -0.082 0.000 0.861 963 R HN 0.641 nan 8.270 nan 0.000 0.442 964 Q N 0.998 120.820 119.800 0.037 0.000 2.084 964 Q HA -0.189 4.161 4.340 0.018 0.000 0.202 964 Q C 1.733 177.774 176.000 0.067 0.000 0.978 964 Q CA 1.749 57.579 55.803 0.044 0.000 0.844 964 Q CB -0.026 28.725 28.738 0.021 0.000 0.898 964 Q HN 0.334 nan 8.270 nan 0.000 0.426 965 E N -1.480 118.764 120.200 0.073 0.000 2.150 965 E HA -0.206 4.155 4.350 0.018 0.000 0.193 965 E C 1.711 178.375 176.600 0.107 0.000 0.985 965 E CA 0.826 57.269 56.400 0.071 0.000 0.814 965 E CB -0.219 29.516 29.700 0.059 0.000 0.752 965 E HN 0.577 nan 8.360 nan 0.000 0.466 966 Y N 1.501 121.808 120.300 0.011 0.000 2.145 966 Y HA -0.204 4.357 4.550 0.017 0.000 0.286 966 Y C 1.955 177.866 175.900 0.019 0.000 1.145 966 Y CA 2.094 60.208 58.100 0.022 0.000 1.148 966 Y CB 0.102 38.575 38.460 0.022 0.000 0.981 966 Y HN 0.052 nan 8.280 nan 0.000 0.507 967 E N -0.098 120.276 120.200 0.289 0.000 2.077 967 E HA -0.229 4.131 4.350 0.018 0.000 0.193 967 E C 1.735 178.369 176.600 0.057 0.000 0.989 967 E CA 1.381 57.879 56.400 0.162 0.000 0.800 967 E CB -0.163 29.608 29.700 0.118 0.000 0.746 967 E HN 0.535 nan 8.360 nan 0.000 0.452 968 D N 0.642 121.070 120.400 0.047 0.000 2.117 968 D HA -0.111 4.540 4.640 0.018 0.000 0.197 968 D C 2.006 178.309 176.300 0.005 0.000 0.987 968 D CA 0.776 54.787 54.000 0.019 0.000 0.829 968 D CB -0.150 40.657 40.800 0.012 0.000 0.961 968 D HN 0.165 nan 8.370 nan 0.000 0.460 969 I N 1.156 121.724 120.570 -0.004 0.000 2.142 969 I HA -0.275 3.905 4.170 0.018 0.000 0.240 969 I C 2.475 178.594 176.117 0.004 0.000 1.078 969 I CA 1.137 62.434 61.300 -0.006 0.000 1.343 969 I CB -0.221 37.755 38.000 -0.040 0.000 1.046 969 I HN -0.073 nan 8.210 nan 0.000 0.405 970 A N 0.198 122.978 122.820 -0.066 0.000 1.940 970 A HA -0.159 4.172 4.320 0.018 0.000 0.219 970 A C 2.383 180.025 177.584 0.096 0.000 1.176 970 A CA 1.874 53.890 52.037 -0.036 0.000 0.631 970 A CB -0.884 17.990 19.000 -0.211 0.000 0.814 970 A HN 0.280 nan 8.150 nan 0.000 0.446 971 V N -0.128 119.820 119.914 0.056 0.000 2.488 971 V HA -0.183 3.948 4.120 0.018 0.000 0.246 971 V C 2.456 178.606 176.094 0.093 0.000 1.046 971 V CA 2.098 64.453 62.300 0.091 0.000 1.053 971 V CB -0.566 31.287 31.823 0.049 0.000 0.679 971 V HN 0.680 nan 8.190 nan 0.000 0.458 972 K N 0.247 120.684 120.400 0.061 0.000 2.057 972 K HA -0.161 4.169 4.320 0.018 0.000 0.207 972 K C 2.113 178.801 176.600 0.147 0.000 1.049 972 K CA 1.585 57.898 56.287 0.043 0.000 0.931 972 K CB -0.229 32.234 32.500 -0.061 0.000 0.714 972 K HN 0.380 nan 8.250 nan 0.000 0.440 973 L N -0.173 121.171 121.223 0.201 0.000 2.131 973 L HA -0.098 4.252 4.340 0.018 0.000 0.210 973 L C 2.362 179.292 176.870 0.100 0.000 1.092 973 L CA 1.301 56.257 54.840 0.193 0.000 0.759 973 L CB -0.379 41.763 42.059 0.137 0.000 0.903 973 L HN 0.406 nan 8.230 nan 0.000 0.435 974 G N -1.653 107.223 108.800 0.127 0.000 2.880 974 G HA2 -0.076 3.894 3.960 0.018 0.000 0.209 974 G HA3 -0.076 3.894 3.960 0.018 0.000 0.209 974 G C 1.403 176.329 174.900 0.044 0.000 1.157 974 G CA 0.971 46.104 45.100 0.054 0.000 0.779 974 G HN 0.449 nan 8.290 nan 0.000 0.539 975 T N -3.956 110.638 114.554 0.065 0.000 2.980 975 T HA 0.128 4.489 4.350 0.018 0.000 0.252 975 T C 0.380 175.106 174.700 0.045 0.000 0.962 975 T CA 0.075 62.203 62.100 0.047 0.000 0.932 975 T CB 0.452 69.347 68.868 0.045 0.000 1.188 975 T HN -0.008 nan 8.240 nan 0.000 0.500 976 D N 1.730 122.170 120.400 0.067 0.000 2.468 976 D HA 0.289 4.939 4.640 0.018 0.000 0.218 976 D C 1.140 177.501 176.300 0.103 0.000 1.155 976 D CA -0.481 53.565 54.000 0.076 0.000 0.924 976 D CB 0.268 41.110 40.800 0.071 0.000 1.029 976 D HN 0.292 nan 8.370 nan 0.000 0.515 977 L N 2.146 123.406 121.223 0.061 0.000 2.201 977 L HA -0.082 4.269 4.340 0.018 0.000 0.212 977 L C 2.106 179.004 176.870 0.045 0.000 1.105 977 L CA 0.644 55.511 54.840 0.045 0.000 0.775 977 L CB -0.043 42.036 42.059 0.034 0.000 0.913 977 L HN 0.303 nan 8.230 nan 0.000 0.440 978 E N -0.482 119.755 120.200 0.062 0.000 2.107 978 E HA -0.211 4.149 4.350 0.018 0.000 0.191 978 E C 1.960 178.611 176.600 0.085 0.000 0.982 978 E CA 1.068 57.501 56.400 0.055 0.000 0.809 978 E CB -0.211 29.521 29.700 0.053 0.000 0.756 978 E HN 0.448 nan 8.360 nan 0.000 0.459 979 Y N 1.486 121.780 120.300 -0.010 0.000 2.145 979 Y HA -0.209 4.352 4.550 0.018 0.000 0.286 979 Y C 2.281 178.172 175.900 -0.014 0.000 1.145 979 Y CA 1.153 59.248 58.100 -0.009 0.000 1.148 979 Y CB -0.422 38.035 38.460 -0.006 0.000 0.981 979 Y HN 0.028 nan 8.280 nan 0.000 0.507 980 L N 1.325 122.546 121.223 -0.004 0.000 2.013 980 L HA -0.242 4.109 4.340 0.018 0.000 0.212 980 L C 2.482 179.267 176.870 -0.142 0.000 1.073 980 L CA 2.494 57.272 54.840 -0.104 0.000 0.753 980 L CB -1.014 41.022 42.059 -0.038 0.000 0.890 980 L HN 0.320 nan 8.230 nan 0.000 0.432 981 K N -0.427 119.920 120.400 -0.088 0.000 2.057 981 K HA -0.259 4.071 4.320 0.018 0.000 0.207 981 K C 2.337 178.871 176.600 -0.109 0.000 1.049 981 K CA 1.765 58.000 56.287 -0.087 0.000 0.931 981 K CB -0.231 32.238 32.500 -0.051 0.000 0.714 981 K HN 0.400 nan 8.250 nan 0.000 0.440 982 K N 0.563 120.887 120.400 -0.127 0.000 2.026 982 K HA -0.111 4.220 4.320 0.018 0.000 0.208 982 K C 1.926 178.416 176.600 -0.183 0.000 1.048 982 K CA 1.546 57.755 56.287 -0.131 0.000 0.929 982 K CB -0.004 32.428 32.500 -0.112 0.000 0.713 982 K HN 0.044 nan 8.250 nan 0.000 0.439 983 V N 1.625 121.344 119.914 -0.325 0.000 2.295 983 V HA -0.232 3.898 4.120 0.018 0.000 0.246 983 V C 2.421 178.427 176.094 -0.147 0.000 1.049 983 V CA 1.930 64.056 62.300 -0.290 0.000 1.024 983 V CB -0.590 30.973 31.823 -0.433 0.000 0.648 983 V HN 0.357 nan 8.190 nan 0.000 0.447 984 R N 0.298 120.718 120.500 -0.133 0.000 2.105 984 R HA -0.120 4.231 4.340 0.018 0.000 0.239 984 R C 2.486 178.777 176.300 -0.015 0.000 1.135 984 R CA 1.478 57.534 56.100 -0.074 0.000 0.967 984 R CB -0.861 29.379 30.300 -0.101 0.000 0.861 984 R HN 0.607 nan 8.270 nan 0.000 0.442 985 G N 1.362 110.139 108.800 -0.039 0.000 2.421 985 G HA2 -0.310 3.661 3.960 0.018 0.000 0.216 985 G HA3 -0.310 3.661 3.960 0.018 0.000 0.216 985 G C 1.347 176.286 174.900 0.064 0.000 1.171 985 G CA 0.707 45.817 45.100 0.017 0.000 0.775 985 G HN 0.256 nan 8.290 nan 0.000 0.543 986 K N 0.025 120.429 120.400 0.007 0.000 2.032 986 K HA -0.082 4.248 4.320 0.018 0.000 0.209 986 K C 2.611 179.229 176.600 0.030 0.000 1.048 986 K CA 1.488 57.781 56.287 0.009 0.000 0.927 986 K CB -0.304 32.181 32.500 -0.025 0.000 0.712 986 K HN 0.184 nan 8.250 nan 0.000 0.441 987 V N 0.868 120.801 119.914 0.032 0.000 2.255 987 V HA -0.291 3.839 4.120 0.018 0.000 0.247 987 V C 2.098 178.231 176.094 0.065 0.000 1.051 987 V CA 2.071 64.399 62.300 0.046 0.000 1.018 987 V CB -0.794 31.053 31.823 0.041 0.000 0.641 987 V HN 0.583 nan 8.190 nan 0.000 0.445 988 W N 1.026 122.262 121.300 -0.107 0.000 2.338 988 W HA -0.216 4.455 4.660 0.018 0.000 0.304 988 W C 2.540 178.977 176.519 -0.137 0.000 1.212 988 W CA 2.332 59.587 57.345 -0.149 0.000 1.264 988 W CB -0.128 29.247 29.460 -0.140 0.000 1.142 988 W HN 0.193 nan 8.180 nan 0.000 0.512 989 K N 0.210 120.615 120.400 0.008 0.000 2.044 989 K HA -0.161 4.170 4.320 0.018 0.000 0.204 989 K C 1.860 178.402 176.600 -0.096 0.000 1.049 989 K CA 1.120 57.362 56.287 -0.075 0.000 0.945 989 K CB -0.445 32.068 32.500 0.022 0.000 0.724 989 K HN 0.141 nan 8.250 nan 0.000 0.440 990 Q N 0.644 120.422 119.800 -0.036 0.000 2.369 990 Q HA -0.111 4.239 4.340 0.018 0.000 0.206 990 Q C 1.904 177.925 176.000 0.035 0.000 0.963 990 Q CA 0.740 56.541 55.803 -0.003 0.000 0.894 990 Q CB -0.088 28.659 28.738 0.016 0.000 0.965 990 Q HN 0.447 nan 8.270 nan 0.000 0.475 991 R N -0.058 120.445 120.500 0.005 0.000 2.237 991 R HA -0.063 4.288 4.340 0.018 0.000 0.219 991 R C 1.399 177.806 176.300 0.178 0.000 1.080 991 R CA 0.960 57.156 56.100 0.160 0.000 0.995 991 R CB -0.034 30.236 30.300 -0.049 0.000 0.875 991 R HN 0.134 nan 8.270 nan 0.000 0.462 992 I N 1.311 121.871 120.570 -0.017 0.000 2.810 992 I HA -0.041 4.140 4.170 0.018 0.000 0.262 992 I C 2.259 178.397 176.117 0.035 0.000 1.131 992 I CA 1.108 62.416 61.300 0.012 0.000 1.453 992 I CB -0.789 37.141 38.000 -0.117 0.000 1.161 992 I HN 0.257 nan 8.210 nan 0.000 0.444 993 S N 0.615 116.318 115.700 0.004 0.000 2.501 993 S HA 0.034 4.515 4.470 0.018 0.000 0.220 993 S C 1.215 175.819 174.600 0.006 0.000 0.997 993 S CA 0.036 58.239 58.200 0.004 0.000 0.919 993 S CB -0.454 62.741 63.200 -0.007 0.000 0.778 993 S HN 0.474 nan 8.310 nan 0.000 0.523 994 S N 1.878 117.588 115.700 0.017 0.000 2.681 994 S HA 0.500 4.981 4.470 0.018 0.000 0.270 994 S C -2.295 172.290 174.600 -0.025 0.000 1.209 994 S CA -1.191 56.998 58.200 -0.019 0.000 0.988 994 S CB 0.508 63.703 63.200 -0.008 0.000 1.006 994 S HN 0.076 nan 8.310 nan 0.000 0.558 995 P HA 0.131 nan 4.420 nan 0.000 0.245 995 P C 1.301 178.582 177.300 -0.031 0.000 1.212 995 P CA -0.130 62.910 63.100 -0.101 0.000 0.774 995 P CB -0.053 31.469 31.700 -0.296 0.000 0.999 996 L N -0.728 120.470 121.223 -0.041 0.000 2.013 996 L HA -0.100 4.250 4.340 0.018 0.000 0.212 996 L C 1.349 178.031 176.870 -0.315 0.000 1.073 996 L CA 2.101 56.831 54.840 -0.183 0.000 0.753 996 L CB -1.150 40.764 42.059 -0.243 0.000 0.890 996 L HN -0.092 nan 8.230 nan 0.000 0.432 997 F N -1.373 118.599 119.950 0.038 0.000 2.647 997 F HA 0.280 4.817 4.527 0.017 0.000 0.300 997 F C 0.805 176.601 175.800 -0.007 0.000 1.106 997 F CA -0.490 57.509 58.000 -0.001 0.000 1.313 997 F CB -0.369 38.637 39.000 0.011 0.000 1.007 997 F HN 0.049 nan 8.300 nan 0.000 0.536 998 N N 1.180 119.964 118.700 0.140 0.000 2.555 998 N HA -0.003 4.748 4.740 0.018 0.000 0.244 998 N C 1.252 176.817 175.510 0.092 0.000 1.114 998 N CA 0.326 53.438 53.050 0.104 0.000 0.963 998 N CB 0.789 39.324 38.487 0.081 0.000 1.276 998 N HN 0.243 nan 8.380 nan 0.000 0.510 999 T N 0.636 115.227 114.554 0.063 0.000 2.915 999 T HA -0.122 4.239 4.350 0.018 0.000 0.269 999 T C 1.706 176.444 174.700 0.064 0.000 1.071 999 T CA 0.875 63.005 62.100 0.051 0.000 1.132 999 T CB 0.163 69.031 68.868 0.000 0.000 0.878 999 T HN 0.240 nan 8.240 nan 0.000 0.479 1000 K N 1.567 121.990 120.400 0.039 0.000 2.025 1000 K HA -0.027 4.304 4.320 0.018 0.000 0.207 1000 K C 2.540 179.152 176.600 0.020 0.000 1.049 1000 K CA 1.576 57.872 56.287 0.015 0.000 0.933 1000 K CB -0.634 31.873 32.500 0.012 0.000 0.714 1000 K HN 0.538 nan 8.250 nan 0.000 0.438 1001 Q N -1.094 118.733 119.800 0.044 0.000 2.096 1001 Q HA -0.239 4.111 4.340 0.018 0.000 0.204 1001 Q C 2.003 178.029 176.000 0.043 0.000 0.982 1001 Q CA 1.858 57.685 55.803 0.040 0.000 0.850 1001 Q CB -0.374 28.393 28.738 0.049 0.000 0.901 1001 Q HN 0.494 nan 8.270 nan 0.000 0.422 1002 Y N 0.943 121.228 120.300 -0.025 0.000 2.097 1002 Y HA -0.267 4.293 4.550 0.018 0.000 0.282 1002 Y C 2.319 178.160 175.900 -0.097 0.000 1.152 1002 Y CA 2.339 60.422 58.100 -0.029 0.000 1.136 1002 Y CB -0.472 37.984 38.460 -0.007 0.000 0.975 1002 Y HN 0.141 nan 8.280 nan 0.000 0.498 1003 T N 0.792 115.376 114.554 0.051 0.000 2.720 1003 T HA -0.257 4.103 4.350 0.018 0.000 0.268 1003 T C 1.859 176.391 174.700 -0.280 0.000 1.037 1003 T CA 2.032 64.023 62.100 -0.182 0.000 1.144 1003 T CB -0.344 68.374 68.868 -0.251 0.000 0.864 1003 T HN 0.379 nan 8.240 nan 0.000 0.444 1004 M N 0.567 120.064 119.600 -0.170 0.000 2.229 1004 M HA -0.047 4.444 4.480 0.018 0.000 0.264 1004 M C 2.330 178.531 176.300 -0.165 0.000 1.063 1004 M CA 1.174 56.391 55.300 -0.138 0.000 1.114 1004 M CB -0.200 32.367 32.600 -0.056 0.000 1.387 1004 M HN 0.076 nan 8.290 nan 0.000 0.420 1005 E N 0.298 120.371 120.200 -0.210 0.000 2.158 1005 E HA -0.091 4.269 4.350 0.018 0.000 0.191 1005 E C 1.985 178.375 176.600 -0.349 0.000 0.982 1005 E CA 0.842 57.105 56.400 -0.229 0.000 0.823 1005 E CB -0.367 29.207 29.700 -0.211 0.000 0.766 1005 E HN 0.333 nan 8.360 nan 0.000 0.468 1006 L N 1.940 122.853 121.223 -0.517 0.000 2.042 1006 L HA -0.177 4.174 4.340 0.018 0.000 0.210 1006 L C 1.911 178.324 176.870 -0.763 0.000 1.076 1006 L CA 1.836 56.251 54.840 -0.708 0.000 0.749 1006 L CB -0.402 41.222 42.059 -0.725 0.000 0.893 1006 L HN 0.035 nan 8.230 nan 0.000 0.432 1007 E N -0.927 118.969 120.200 -0.506 0.000 2.077 1007 E HA -0.232 4.128 4.350 0.018 0.000 0.193 1007 E C 2.271 178.883 176.600 0.021 0.000 0.989 1007 E CA 1.266 57.470 56.400 -0.327 0.000 0.800 1007 E CB -0.134 29.325 29.700 -0.403 0.000 0.746 1007 E HN 0.467 nan 8.360 nan 0.000 0.452 1008 R N 0.285 120.761 120.500 -0.041 0.000 2.083 1008 R HA -0.172 4.178 4.340 0.018 0.000 0.237 1008 R C 2.469 178.772 176.300 0.005 0.000 1.137 1008 R CA 1.046 57.158 56.100 0.020 0.000 0.951 1008 R CB -0.468 29.818 30.300 -0.023 0.000 0.851 1008 R HN 0.134 nan 8.270 nan 0.000 0.434 1009 L N 0.083 121.241 121.223 -0.108 0.000 2.017 1009 L HA -0.188 4.162 4.340 0.018 0.000 0.208 1009 L C 1.942 178.824 176.870 0.020 0.000 1.073 1009 L CA 1.734 56.510 54.840 -0.107 0.000 0.745 1009 L CB -0.663 41.267 42.059 -0.214 0.000 0.894 1009 L HN 0.088 nan 8.230 nan 0.000 0.432 1010 Y N -0.229 120.078 120.300 0.011 0.000 2.165 1010 Y HA -0.240 4.320 4.550 0.017 0.000 0.286 1010 Y C 2.546 178.545 175.900 0.165 0.000 1.155 1010 Y CA 1.380 59.531 58.100 0.084 0.000 1.164 1010 Y CB -1.033 37.535 38.460 0.179 0.000 0.978 1010 Y HN 0.175 nan 8.280 nan 0.000 0.513 1011 L N -0.591 120.851 121.223 0.364 0.000 2.093 1011 L HA -0.244 4.107 4.340 0.018 0.000 0.208 1011 L C 2.416 179.424 176.870 0.231 0.000 1.085 1011 L CA 1.210 56.222 54.840 0.286 0.000 0.755 1011 L CB -0.592 41.604 42.059 0.229 0.000 0.904 1011 L HN 0.251 nan 8.230 nan 0.000 0.435 1012 Q N -0.446 119.443 119.800 0.147 0.000 2.050 1012 Q HA -0.233 4.118 4.340 0.018 0.000 0.202 1012 Q C 2.345 178.408 176.000 0.105 0.000 0.980 1012 Q CA 1.678 57.534 55.803 0.088 0.000 0.840 1012 Q CB -0.186 28.557 28.738 0.008 0.000 0.898 1012 Q HN 0.500 nan 8.270 nan 0.000 0.424 1013 M N -0.467 119.179 119.600 0.078 0.000 2.082 1013 M HA -0.241 4.249 4.480 0.018 0.000 0.258 1013 M C 2.065 178.527 176.300 0.271 0.000 1.069 1013 M CA 1.623 56.980 55.300 0.095 0.000 1.102 1013 M CB -0.539 32.067 32.600 0.009 0.000 1.336 1013 M HN 0.480 nan 8.290 nan 0.000 0.404 1014 W N 1.619 122.989 121.300 0.117 0.000 2.355 1014 W HA -0.193 4.478 4.660 0.019 0.000 0.309 1014 W C 1.845 178.460 176.519 0.159 0.000 1.206 1014 W CA 1.437 58.858 57.345 0.125 0.000 1.284 1014 W CB -0.163 29.312 29.460 0.024 0.000 1.145 1014 W HN 0.210 nan 8.180 nan 0.000 0.502 1015 E N -0.329 119.913 120.200 0.070 0.000 2.153 1015 E HA -0.260 4.101 4.350 0.018 0.000 0.194 1015 E C 1.719 178.275 176.600 -0.074 0.000 0.988 1015 E CA 1.684 58.053 56.400 -0.053 0.000 0.811 1015 E CB -0.937 28.805 29.700 0.070 0.000 0.746 1015 E HN 0.487 nan 8.360 nan 0.000 0.466 1016 H N -0.094 118.942 119.070 -0.056 0.000 2.321 1016 H HA -0.177 4.390 4.556 0.017 0.000 0.300 1016 H C 1.982 177.265 175.328 -0.074 0.000 1.087 1016 H CA 2.010 58.039 56.048 -0.030 0.000 1.319 1016 H CB -0.397 29.399 29.762 0.056 0.000 1.379 1016 H HN 0.222 nan 8.280 nan 0.000 0.501 1017 Y N 0.358 120.542 120.300 -0.192 0.000 2.200 1017 Y HA -0.113 4.448 4.550 0.018 0.000 0.290 1017 Y C 2.515 178.125 175.900 -0.484 0.000 1.137 1017 Y CA 1.609 59.520 58.100 -0.315 0.000 1.163 1017 Y CB -0.775 37.530 38.460 -0.259 0.000 0.988 1017 Y HN 0.281 nan 8.280 nan 0.000 0.518 1018 A N 0.647 123.006 122.820 -0.767 0.000 1.972 1018 A HA -0.074 4.256 4.320 0.018 0.000 0.219 1018 A C 2.224 179.514 177.584 -0.491 0.000 1.169 1018 A CA 1.578 53.145 52.037 -0.783 0.000 0.635 1018 A CB -1.355 17.179 19.000 -0.778 0.000 0.810 1018 A HN 0.614 nan 8.150 nan 0.000 0.446 1019 A N -1.806 120.780 122.820 -0.390 0.000 2.238 1019 A HA 0.412 4.742 4.320 0.018 0.000 0.208 1019 A C 1.677 179.077 177.584 -0.307 0.000 1.177 1019 A CA 1.160 53.029 52.037 -0.279 0.000 0.804 1019 A CB -0.943 17.934 19.000 -0.205 0.000 0.823 1019 A HN 1.888 nan 8.150 nan 0.000 0.482 1020 G N -0.679 107.869 108.800 -0.419 0.000 2.131 1020 G HA2 -0.202 3.769 3.960 0.018 0.000 0.223 1020 G HA3 -0.202 3.769 3.960 0.018 0.000 0.223 1020 G C -0.258 174.451 174.900 -0.318 0.000 0.990 1020 G CA -0.006 44.871 45.100 -0.372 0.000 0.671 1020 G HN 0.500 nan 8.290 nan 0.000 0.521 1021 N N 0.529 118.988 118.700 -0.401 0.000 2.487 1021 N HA 0.396 5.146 4.740 0.018 0.000 0.292 1021 N C 0.310 175.687 175.510 -0.222 0.000 1.108 1021 N CA -0.272 52.541 53.050 -0.395 0.000 0.956 1021 N CB 1.170 39.160 38.487 -0.828 0.000 1.176 1021 N HN 0.320 nan 8.380 nan 0.000 0.484 1022 K N 1.213 121.567 120.400 -0.077 0.000 2.138 1022 K HA 0.289 4.619 4.320 0.018 0.000 0.251 1022 K C -2.207 174.476 176.600 0.139 0.000 1.015 1022 K CA -1.230 55.076 56.287 0.032 0.000 0.917 1022 K CB 0.015 32.520 32.500 0.009 0.000 1.021 1022 K HN 0.266 nan 8.250 nan 0.000 0.485 1023 P HA -0.029 nan 4.420 nan 0.000 0.266 1023 P C -1.047 176.237 177.300 -0.028 0.000 1.195 1023 P CA 0.397 63.503 63.100 0.010 0.000 0.768 1023 P CB 0.525 31.930 31.700 -0.493 0.000 0.838 1024 D N 0.056 120.446 120.400 -0.016 0.000 2.552 1024 D HA 0.201 4.851 4.640 0.018 0.000 0.239 1024 D C -0.598 175.622 176.300 -0.133 0.000 1.139 1024 D CA -0.554 53.355 54.000 -0.152 0.000 0.914 1024 D CB 0.950 41.710 40.800 -0.067 0.000 1.461 1024 D HN 0.317 nan 8.370 nan 0.000 0.462 1025 H N 1.513 120.559 119.070 -0.039 0.000 3.034 1025 H HA 0.090 4.656 4.556 0.017 0.000 0.324 1025 H C -0.005 175.235 175.328 -0.146 0.000 1.015 1025 H CA 0.520 56.516 56.048 -0.088 0.000 1.429 1025 H CB 0.471 30.141 29.762 -0.153 0.000 1.429 1025 H HN 0.239 nan 8.280 nan 0.000 0.585 1026 M N 5.449 125.011 119.600 -0.063 0.000 2.628 1026 M HA 0.165 4.656 4.480 0.018 0.000 0.327 1026 M C 0.855 177.019 176.300 -0.226 0.000 1.223 1026 M CA -0.027 55.185 55.300 -0.148 0.000 1.221 1026 M CB -0.340 32.150 32.600 -0.183 0.000 1.202 1026 M HN 0.549 nan 8.290 nan 0.000 0.473 1027 I N 0.813 121.239 120.570 -0.240 0.000 3.856 1027 I HA 0.223 4.404 4.170 0.018 0.000 0.330 1027 I C 1.001 177.110 176.117 -0.014 0.000 1.546 1027 I CA -0.715 60.390 61.300 -0.325 0.000 1.132 1027 I CB -0.106 37.594 38.000 -0.499 0.000 1.157 1027 I HN 0.436 nan 8.210 nan 0.000 0.440 1028 K N 0.000 120.392 120.400 -0.013 0.000 2.780 1028 K HA 0.000 4.331 4.320 0.018 0.000 0.191 1028 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1028 K CB 0.000 32.510 32.500 0.017 0.000 1.064 1028 K HN 0.000 nan 8.250 nan 0.000 0.543