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 2io0_1_A DATA FIRST_RESID 364 DATA SEQUENCE DLLELTEDME KEISNALGHG PQDEILSSAF KLRITRGDIQ TLKNYHWLND DATA SEQUENCE EVINFYMNLL VERNKKQGYP ALHVFSTFFY PKLKSGGYQA VKRWTKGVNL DATA SEQUENCE FEQEIILVPI HRKVHWSLVV IDLRKKCLKY LDSMGQKGHR ICEILLQYLQ DATA SEQUENCE DESKTKRNSD LNLLEWTHHS MKPHEIPQQL NGSDSGMFTC KYADYISRDK DATA SEQUENCE PITFTQHQMP LFRKKMVWEI LHQQLL 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 364 D HA 0.000 nan 4.640 nan 0.000 0.175 364 D C 0.000 176.475 176.300 0.292 0.000 2.045 364 D CA 0.000 54.218 54.000 0.364 0.000 0.868 364 D CB 0.000 40.940 40.800 0.233 0.000 0.688 365 L N -0.387 120.938 121.223 0.170 0.000 2.475 365 L HA 0.657 4.997 4.340 0.000 0.000 0.253 365 L C 0.454 177.322 176.870 -0.004 0.000 1.198 365 L CA -0.586 54.259 54.840 0.010 0.000 0.814 365 L CB 0.544 42.511 42.059 -0.153 0.000 1.134 365 L HN 0.566 nan 8.230 nan 0.000 0.478 366 L N -0.800 120.394 121.223 -0.050 0.000 2.828 366 L HA 0.546 4.887 4.340 0.000 0.000 0.264 366 L C -0.948 175.870 176.870 -0.088 0.000 1.106 366 L CA -0.589 54.214 54.840 -0.062 0.000 0.955 366 L CB 2.126 44.142 42.059 -0.071 0.000 1.558 366 L HN 0.595 nan 8.230 nan 0.000 0.386 367 E N 0.046 120.190 120.200 -0.093 0.000 2.254 367 E HA 0.656 5.006 4.350 0.000 0.000 0.258 367 E C -1.620 174.905 176.600 -0.124 0.000 1.033 367 E CA -0.821 55.521 56.400 -0.096 0.000 0.893 367 E CB 1.546 31.198 29.700 -0.079 0.000 1.204 367 E HN 0.608 nan 8.360 nan 0.000 0.425 368 L N 1.204 122.359 121.223 -0.113 0.000 2.365 368 L HA 0.352 4.692 4.340 0.000 0.000 0.273 368 L C 0.006 176.808 176.870 -0.113 0.000 1.000 368 L CA -0.867 53.890 54.840 -0.139 0.000 0.819 368 L CB 2.106 44.093 42.059 -0.119 0.000 1.284 368 L HN 0.586 nan 8.230 nan 0.000 0.418 369 T N 0.690 115.161 114.554 -0.138 0.000 2.900 369 T HA -0.048 4.303 4.350 0.000 0.000 0.307 369 T C 1.144 175.812 174.700 -0.054 0.000 1.065 369 T CA 0.138 62.182 62.100 -0.094 0.000 1.105 369 T CB 0.997 69.801 68.868 -0.108 0.000 0.979 369 T HN 0.734 nan 8.240 nan 0.000 0.544 370 E N 1.194 121.376 120.200 -0.031 0.000 2.077 370 E HA -0.181 4.169 4.350 0.000 0.000 0.193 370 E C 1.145 177.750 176.600 0.008 0.000 0.989 370 E CA 1.338 57.731 56.400 -0.012 0.000 0.800 370 E CB 0.089 29.784 29.700 -0.009 0.000 0.746 370 E HN 0.558 nan 8.360 nan 0.000 0.452 371 D N 0.147 120.556 120.400 0.014 0.000 2.117 371 D HA -0.186 4.454 4.640 0.000 0.000 0.197 371 D C 2.009 178.362 176.300 0.088 0.000 0.987 371 D CA 1.228 55.257 54.000 0.048 0.000 0.829 371 D CB -0.208 40.623 40.800 0.051 0.000 0.961 371 D HN 0.294 nan 8.370 nan 0.000 0.460 372 M N 0.160 119.798 119.600 0.063 0.000 2.065 372 M HA -0.182 4.298 4.480 0.000 0.000 0.259 372 M C 2.200 178.574 176.300 0.124 0.000 1.069 372 M CA 1.343 56.711 55.300 0.114 0.000 1.110 372 M CB -0.252 32.259 32.600 -0.149 0.000 1.328 372 M HN -0.139 nan 8.290 nan 0.000 0.405 373 E N 0.529 120.753 120.200 0.040 0.000 2.114 373 E HA -0.237 4.113 4.350 0.000 0.000 0.199 373 E C 1.892 178.522 176.600 0.050 0.000 1.008 373 E CA 1.606 58.025 56.400 0.031 0.000 0.810 373 E CB -0.072 29.628 29.700 0.000 0.000 0.739 373 E HN 0.297 nan 8.360 nan 0.000 0.456 374 K N 0.029 120.462 120.400 0.056 0.000 2.103 374 K HA -0.150 4.170 4.320 0.000 0.000 0.204 374 K C 2.127 178.769 176.600 0.070 0.000 1.052 374 K CA 1.315 57.634 56.287 0.053 0.000 0.945 374 K CB -0.033 32.493 32.500 0.044 0.000 0.722 374 K HN 0.104 nan 8.250 nan 0.000 0.443 375 E N 0.603 120.871 120.200 0.112 0.000 2.110 375 E HA -0.178 4.172 4.350 0.000 0.000 0.193 375 E C 1.834 178.494 176.600 0.101 0.000 0.988 375 E CA 1.112 57.586 56.400 0.123 0.000 0.804 375 E CB 0.002 29.832 29.700 0.217 0.000 0.745 375 E HN 0.340 nan 8.360 nan 0.000 0.458 376 I N 0.125 120.773 120.570 0.131 0.000 2.286 376 I HA -0.202 3.968 4.170 0.000 0.000 0.245 376 I C 2.549 178.691 176.117 0.041 0.000 1.104 376 I CA 0.580 61.938 61.300 0.095 0.000 1.397 376 I CB -0.174 37.892 38.000 0.109 0.000 1.072 376 I HN 0.069 nan 8.210 nan 0.000 0.417 377 S N 0.878 116.602 115.700 0.040 0.000 2.370 377 S HA -0.159 4.311 4.470 0.000 0.000 0.226 377 S C 1.764 176.375 174.600 0.019 0.000 1.033 377 S CA 1.449 59.662 58.200 0.022 0.000 1.011 377 S CB -0.280 62.934 63.200 0.024 0.000 0.852 377 S HN 0.443 nan 8.310 nan 0.000 0.457 378 N N 1.491 120.204 118.700 0.023 0.000 2.300 378 N HA 0.088 4.828 4.740 0.000 0.000 0.179 378 N C 1.744 177.252 175.510 -0.003 0.000 1.016 378 N CA 1.022 54.082 53.050 0.017 0.000 0.876 378 N CB -0.547 37.951 38.487 0.018 0.000 0.979 378 N HN 0.394 nan 8.380 nan 0.000 0.432 379 A N 1.228 124.039 122.820 -0.014 0.000 1.933 379 A HA -0.014 4.306 4.320 0.000 0.000 0.218 379 A C 2.216 179.775 177.584 -0.041 0.000 1.175 379 A CA 0.896 52.908 52.037 -0.042 0.000 0.628 379 A CB -0.569 18.396 19.000 -0.058 0.000 0.814 379 A HN 0.202 nan 8.150 nan 0.000 0.444 380 L N -0.667 120.537 121.223 -0.031 0.000 2.341 380 L HA 0.113 4.453 4.340 0.000 0.000 0.214 380 L C 1.881 178.742 176.870 -0.014 0.000 1.115 380 L CA -0.001 54.815 54.840 -0.040 0.000 0.820 380 L CB -0.802 41.228 42.059 -0.049 0.000 0.944 380 L HN 0.439 nan 8.230 nan 0.000 0.452 381 G N -0.801 108.005 108.800 0.009 0.000 2.590 381 G HA2 -0.066 3.894 3.960 0.000 0.000 0.276 381 G HA3 -0.066 3.894 3.960 0.000 0.000 0.276 381 G C -0.212 174.737 174.900 0.081 0.000 1.337 381 G CA -0.327 44.803 45.100 0.050 0.000 1.030 381 G HN 0.251 nan 8.290 nan 0.000 0.534 382 H N -0.535 118.533 119.070 -0.002 0.000 2.615 382 H HA 0.538 5.094 4.556 0.000 0.000 0.363 382 H C 0.279 175.605 175.328 -0.004 0.000 1.148 382 H CA 0.421 56.469 56.048 0.001 0.000 1.401 382 H CB 0.756 30.522 29.762 0.007 0.000 1.461 382 H HN 1.035 nan 8.280 nan 0.000 0.588 383 G N 2.766 111.154 108.800 -0.687 0.000 2.336 383 G HA2 0.090 4.051 3.960 0.000 0.000 0.300 383 G HA3 0.090 4.051 3.960 0.000 0.000 0.300 383 G C -3.134 171.584 174.900 -0.302 0.000 1.375 383 G CA -1.087 43.687 45.100 -0.543 0.000 0.885 383 G HN 0.529 nan 8.290 nan 0.000 0.599 384 P HA 0.056 nan 4.420 nan 0.000 0.253 384 P C 0.931 178.176 177.300 -0.091 0.000 1.170 384 P CA 0.281 63.310 63.100 -0.118 0.000 0.806 384 P CB 0.797 32.444 31.700 -0.087 0.000 0.775 385 Q N 2.853 122.610 119.800 -0.071 0.000 2.197 385 Q HA -0.239 4.101 4.340 0.000 0.000 0.207 385 Q C 0.374 176.351 176.000 -0.039 0.000 0.984 385 Q CA 1.632 57.407 55.803 -0.047 0.000 0.869 385 Q CB 0.026 28.750 28.738 -0.023 0.000 0.906 385 Q HN 0.396 nan 8.270 nan 0.000 0.426 386 D N 0.543 120.920 120.400 -0.037 0.000 2.328 386 D HA 0.007 4.647 4.640 0.000 0.000 0.221 386 D C -0.304 175.972 176.300 -0.041 0.000 1.072 386 D CA 0.088 54.069 54.000 -0.031 0.000 0.850 386 D CB -0.038 40.749 40.800 -0.022 0.000 0.922 386 D HN 0.406 nan 8.370 nan 0.000 0.516 387 E N 1.558 121.726 120.200 -0.053 0.000 2.415 387 E HA 0.029 4.380 4.350 0.000 0.000 0.263 387 E C -0.077 176.484 176.600 -0.064 0.000 0.995 387 E CA -0.285 56.080 56.400 -0.058 0.000 0.915 387 E CB 0.684 30.343 29.700 -0.068 0.000 0.951 387 E HN 0.165 nan 8.360 nan 0.000 0.449 388 I N 5.290 125.822 120.570 -0.064 0.000 2.312 388 I HA 0.085 4.255 4.170 0.000 0.000 0.291 388 I C 0.162 176.218 176.117 -0.101 0.000 1.031 388 I CA -0.417 60.837 61.300 -0.077 0.000 1.293 388 I CB 0.539 38.501 38.000 -0.062 0.000 1.403 388 I HN 0.674 nan 8.210 nan 0.000 0.484 389 L N 5.542 126.686 121.223 -0.131 0.000 2.529 389 L HA 0.293 4.633 4.340 0.000 0.000 0.223 389 L C 0.806 177.552 176.870 -0.207 0.000 1.113 389 L CA 0.248 54.991 54.840 -0.162 0.000 0.861 389 L CB -0.314 41.643 42.059 -0.169 0.000 1.012 389 L HN 0.721 nan 8.230 nan 0.000 0.461 390 S N -0.715 114.850 115.700 -0.224 0.000 2.548 390 S HA 0.558 5.028 4.470 0.000 0.000 0.278 390 S C -1.088 173.419 174.600 -0.155 0.000 1.150 390 S CA -0.493 57.563 58.200 -0.239 0.000 0.907 390 S CB 1.670 64.632 63.200 -0.397 0.000 1.108 390 S HN 0.025 nan 8.310 nan 0.000 0.459 391 S N 2.183 117.863 115.700 -0.032 0.000 2.557 391 S HA 0.998 5.468 4.470 0.000 0.000 0.291 391 S C -0.649 173.981 174.600 0.051 0.000 1.116 391 S CA -0.398 57.833 58.200 0.051 0.000 0.992 391 S CB 1.471 64.663 63.200 -0.013 0.000 1.028 391 S HN 1.499 nan 8.310 nan 0.000 0.484 392 A N 0.993 123.858 122.820 0.075 0.000 2.550 392 A HA 0.667 4.987 4.320 0.000 0.000 0.295 392 A C -0.695 176.725 177.584 -0.273 0.000 1.001 392 A CA -0.928 50.897 52.037 -0.353 0.000 0.660 392 A CB -0.361 18.155 19.000 -0.807 0.000 1.308 392 A HN 1.280 nan 8.150 nan 0.000 0.426 393 F N 0.075 119.960 119.950 -0.109 0.000 3.006 393 F HA -0.287 4.240 4.527 0.000 0.000 0.289 393 F C 1.237 177.001 175.800 -0.059 0.000 0.772 393 F CA 1.216 59.136 58.000 -0.134 0.000 1.162 393 F CB -1.876 36.974 39.000 -0.251 0.000 1.382 393 F HN 0.862 nan 8.300 nan 0.000 0.406 394 K N -2.056 118.391 120.400 0.079 0.000 3.407 394 K HA -0.206 4.114 4.320 0.000 0.000 0.312 394 K C 0.033 176.698 176.600 0.107 0.000 1.302 394 K CA 1.095 57.420 56.287 0.063 0.000 0.931 394 K CB -1.511 31.011 32.500 0.037 0.000 1.257 394 K HN 0.442 nan 8.250 nan 0.000 0.454 395 L N 1.368 122.709 121.223 0.196 0.000 2.360 395 L HA 0.373 4.713 4.340 0.000 0.000 0.271 395 L C 0.495 177.482 176.870 0.194 0.000 1.057 395 L CA -0.825 54.158 54.840 0.239 0.000 0.803 395 L CB 0.980 43.294 42.059 0.425 0.000 1.207 395 L HN -0.024 nan 8.230 nan 0.000 0.445 396 R N 3.631 124.198 120.500 0.111 0.000 2.412 396 R HA 0.431 4.771 4.340 0.000 0.000 0.304 396 R C -1.095 175.195 176.300 -0.016 0.000 1.066 396 R CA -0.742 55.379 56.100 0.033 0.000 0.923 396 R CB 1.347 31.653 30.300 0.010 0.000 1.156 396 R HN 0.407 nan 8.270 nan 0.000 0.513 397 I N 3.540 124.043 120.570 -0.111 0.000 2.396 397 I HA 0.063 4.233 4.170 0.000 0.000 0.289 397 I C 1.419 177.453 176.117 -0.139 0.000 1.056 397 I CA 0.195 61.391 61.300 -0.174 0.000 1.365 397 I CB 0.718 38.473 38.000 -0.409 0.000 1.407 397 I HN 0.512 nan 8.210 nan 0.000 0.509 398 T N 3.397 117.897 114.554 -0.089 0.000 2.923 398 T HA 0.379 4.729 4.350 0.000 0.000 0.281 398 T C 1.228 175.880 174.700 -0.079 0.000 0.995 398 T CA -0.691 61.364 62.100 -0.075 0.000 0.985 398 T CB 1.843 70.684 68.868 -0.045 0.000 1.114 398 T HN 0.647 nan 8.240 nan 0.000 0.548 399 R N 0.175 120.632 120.500 -0.073 0.000 2.083 399 R HA -0.048 4.292 4.340 0.000 0.000 0.237 399 R C 2.485 178.754 176.300 -0.051 0.000 1.137 399 R CA 2.044 58.102 56.100 -0.070 0.000 0.951 399 R CB -1.321 28.936 30.300 -0.070 0.000 0.851 399 R HN 0.870 nan 8.270 nan 0.000 0.434 400 G N 0.767 109.546 108.800 -0.034 0.000 2.469 400 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 400 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 400 G C 0.938 175.837 174.900 -0.002 0.000 1.150 400 G CA 1.220 46.315 45.100 -0.008 0.000 0.763 400 G HN 0.395 nan 8.290 nan 0.000 0.561 401 D N 0.313 120.703 120.400 -0.016 0.000 2.084 401 D HA -0.068 4.572 4.640 0.000 0.000 0.196 401 D C 2.409 178.687 176.300 -0.037 0.000 0.985 401 D CA 0.505 54.498 54.000 -0.012 0.000 0.826 401 D CB -0.187 40.596 40.800 -0.029 0.000 0.978 401 D HN 0.323 nan 8.370 nan 0.000 0.456 402 I N 0.912 121.438 120.570 -0.073 0.000 2.454 402 I HA -0.274 3.897 4.170 0.000 0.000 0.254 402 I C 2.163 178.232 176.117 -0.081 0.000 1.156 402 I CA 1.016 62.262 61.300 -0.090 0.000 1.433 402 I CB 0.038 37.968 38.000 -0.116 0.000 1.082 402 I HN -0.026 nan 8.210 nan 0.000 0.432 403 Q N -0.477 119.281 119.800 -0.071 0.000 2.364 403 Q HA -0.190 4.151 4.340 0.000 0.000 0.209 403 Q C 1.744 177.668 176.000 -0.127 0.000 0.977 403 Q CA 1.781 57.523 55.803 -0.103 0.000 0.885 403 Q CB -0.144 28.553 28.738 -0.067 0.000 0.941 403 Q HN 0.613 nan 8.270 nan 0.000 0.464 404 T N -2.526 112.011 114.554 -0.028 0.000 3.227 404 T HA 0.043 4.393 4.350 0.000 0.000 0.257 404 T C 1.207 175.911 174.700 0.005 0.000 1.162 404 T CA 0.324 62.456 62.100 0.055 0.000 1.051 404 T CB -0.018 68.927 68.868 0.129 0.000 0.953 404 T HN 0.183 nan 8.240 nan 0.000 0.535 405 L N -0.585 120.586 121.223 -0.086 0.000 2.640 405 L HA 0.341 4.681 4.340 0.000 0.000 0.230 405 L C 0.918 177.705 176.870 -0.139 0.000 1.123 405 L CA -0.403 54.379 54.840 -0.097 0.000 0.900 405 L CB 0.053 42.052 42.059 -0.099 0.000 1.146 405 L HN 0.090 nan 8.230 nan 0.000 0.484 406 K N 1.509 121.758 120.400 -0.251 0.000 2.469 406 K HA -0.058 4.262 4.320 0.000 0.000 0.274 406 K C 0.301 176.820 176.600 -0.135 0.000 0.983 406 K CA 0.098 56.206 56.287 -0.299 0.000 0.974 406 K CB 0.269 32.380 32.500 -0.648 0.000 0.913 406 K HN 0.144 nan 8.250 nan 0.000 0.493 407 N N 1.246 119.859 118.700 -0.145 0.000 2.407 407 N HA -0.127 4.613 4.740 0.000 0.000 0.250 407 N C -0.404 175.054 175.510 -0.087 0.000 1.236 407 N CA 0.404 53.273 53.050 -0.302 0.000 0.879 407 N CB 0.144 38.264 38.487 -0.613 0.000 1.088 407 N HN 0.614 nan 8.380 nan 0.000 0.450 408 Y N -1.855 118.487 120.300 0.070 0.000 4.936 408 Y HA -0.319 4.231 4.550 0.000 0.000 0.260 408 Y C 0.056 175.936 175.900 -0.033 0.000 0.928 408 Y CA 0.157 58.254 58.100 -0.005 0.000 1.869 408 Y CB -1.825 36.653 38.460 0.030 0.000 1.344 408 Y HN 0.661 nan 8.280 nan 0.000 0.521 409 H N -0.437 118.669 119.070 0.059 0.000 2.496 409 H HA 0.152 4.708 4.556 0.000 0.000 0.342 409 H C -0.020 175.366 175.328 0.097 0.000 1.170 409 H CA -0.785 55.363 56.048 0.167 0.000 1.274 409 H CB 0.882 30.745 29.762 0.169 0.000 1.538 409 H HN 0.087 nan 8.280 nan 0.000 0.542 410 W N 2.611 124.060 121.300 0.249 0.000 2.365 410 W HA 0.187 4.847 4.660 0.000 0.000 0.316 410 W C -0.195 176.463 176.519 0.232 0.000 1.164 410 W CA -0.477 57.013 57.345 0.242 0.000 1.204 410 W CB 1.001 30.602 29.460 0.235 0.000 1.213 410 W HN 0.242 nan 8.180 nan 0.000 0.539 411 L N 4.502 125.935 121.223 0.351 0.000 2.426 411 L HA -0.004 4.336 4.340 0.000 0.000 0.271 411 L C 0.721 177.777 176.870 0.310 0.000 1.169 411 L CA -0.225 54.724 54.840 0.183 0.000 0.836 411 L CB 0.095 42.105 42.059 -0.082 0.000 1.112 411 L HN 0.480 nan 8.230 nan 0.000 0.465 412 N N 1.193 120.009 118.700 0.193 0.000 2.495 412 N HA 0.045 4.785 4.740 0.000 0.000 0.294 412 N C 0.402 175.987 175.510 0.125 0.000 1.276 412 N CA -0.559 52.640 53.050 0.249 0.000 0.973 412 N CB 0.285 38.883 38.487 0.186 0.000 1.143 412 N HN 0.608 nan 8.380 nan 0.000 0.589 413 D N -1.265 119.246 120.400 0.186 0.000 2.234 413 D HA -0.120 4.521 4.640 0.000 0.000 0.205 413 D C 0.672 176.970 176.300 -0.003 0.000 0.962 413 D CA 0.766 54.797 54.000 0.052 0.000 0.855 413 D CB -0.030 40.841 40.800 0.118 0.000 0.951 413 D HN 0.555 nan 8.370 nan 0.000 0.500 414 E N 0.973 121.216 120.200 0.072 0.000 2.072 414 E HA -0.084 4.266 4.350 0.000 0.000 0.191 414 E C 2.564 179.206 176.600 0.071 0.000 0.985 414 E CA 0.480 56.935 56.400 0.093 0.000 0.801 414 E CB -0.135 29.620 29.700 0.091 0.000 0.750 414 E HN 0.215 nan 8.360 nan 0.000 0.452 415 V N 2.051 121.966 119.914 0.002 0.000 2.295 415 V HA -0.246 3.874 4.120 0.000 0.000 0.246 415 V C 2.443 178.516 176.094 -0.036 0.000 1.049 415 V CA 1.449 63.738 62.300 -0.019 0.000 1.024 415 V CB -0.416 31.361 31.823 -0.076 0.000 0.648 415 V HN 0.222 nan 8.190 nan 0.000 0.447 416 I N 0.325 120.775 120.570 -0.199 0.000 2.226 416 I HA -0.219 3.951 4.170 0.000 0.000 0.245 416 I C 2.318 178.364 176.117 -0.118 0.000 1.100 416 I CA 1.473 62.609 61.300 -0.273 0.000 1.374 416 I CB -0.603 36.988 38.000 -0.682 0.000 1.057 416 I HN 0.406 nan 8.210 nan 0.000 0.413 417 N N 0.629 119.276 118.700 -0.087 0.000 2.244 417 N HA -0.171 4.569 4.740 0.000 0.000 0.183 417 N C 1.822 177.274 175.510 -0.096 0.000 1.016 417 N CA 1.254 54.258 53.050 -0.077 0.000 0.866 417 N CB -0.286 38.188 38.487 -0.020 0.000 0.980 417 N HN 0.253 nan 8.380 nan 0.000 0.430 418 F N 0.957 120.859 119.950 -0.080 0.000 2.084 418 F HA -0.194 4.333 4.527 0.000 0.000 0.296 418 F C 2.437 178.174 175.800 -0.105 0.000 1.111 418 F CA 1.108 59.083 58.000 -0.042 0.000 1.224 418 F CB -0.575 38.467 39.000 0.070 0.000 0.991 418 F HN -0.066 nan 8.300 nan 0.000 0.471 419 Y N 0.480 120.806 120.300 0.043 0.000 2.053 419 Y HA -0.365 4.185 4.550 0.000 0.000 0.277 419 Y C 2.448 178.223 175.900 -0.208 0.000 1.159 419 Y CA 2.235 60.300 58.100 -0.059 0.000 1.125 419 Y CB -0.561 37.852 38.460 -0.079 0.000 0.969 419 Y HN 0.012 nan 8.280 nan 0.000 0.492 420 M N 0.287 119.786 119.600 -0.168 0.000 2.143 420 M HA -0.300 4.180 4.480 0.000 0.000 0.258 420 M C 1.753 177.770 176.300 -0.470 0.000 1.071 420 M CA 1.546 56.679 55.300 -0.279 0.000 1.088 420 M CB -1.320 31.165 32.600 -0.191 0.000 1.360 420 M HN 0.427 nan 8.290 nan 0.000 0.404 421 N N 0.310 118.595 118.700 -0.693 0.000 2.270 421 N HA -0.022 4.718 4.740 0.000 0.000 0.181 421 N C 1.881 176.886 175.510 -0.841 0.000 1.016 421 N CA 0.946 53.349 53.050 -1.079 0.000 0.870 421 N CB -0.059 37.031 38.487 -2.327 0.000 0.979 421 N HN 0.393 nan 8.380 nan 0.000 0.431 422 L N 0.833 121.666 121.223 -0.649 0.000 2.093 422 L HA -0.079 4.261 4.340 0.000 0.000 0.208 422 L C 2.291 178.947 176.870 -0.356 0.000 1.085 422 L CA 0.616 55.258 54.840 -0.330 0.000 0.755 422 L CB -0.401 41.500 42.059 -0.263 0.000 0.904 422 L HN 0.101 nan 8.230 nan 0.000 0.435 423 L N -0.840 120.090 121.223 -0.488 0.000 2.042 423 L HA -0.230 4.110 4.340 0.000 0.000 0.210 423 L C 2.524 179.240 176.870 -0.257 0.000 1.076 423 L CA 1.009 55.622 54.840 -0.378 0.000 0.749 423 L CB -0.581 41.262 42.059 -0.361 0.000 0.893 423 L HN 0.094 nan 8.230 nan 0.000 0.432 424 V N -0.708 119.045 119.914 -0.269 0.000 2.343 424 V HA -0.222 3.898 4.120 0.000 0.000 0.247 424 V C 2.506 178.528 176.094 -0.120 0.000 1.051 424 V CA 1.539 63.724 62.300 -0.191 0.000 1.036 424 V CB -0.450 31.230 31.823 -0.237 0.000 0.654 424 V HN 0.399 nan 8.190 nan 0.000 0.451 425 E N -0.115 120.021 120.200 -0.108 0.000 2.072 425 E HA -0.137 4.213 4.350 0.000 0.000 0.191 425 E C 2.256 178.835 176.600 -0.035 0.000 0.985 425 E CA 0.745 57.126 56.400 -0.032 0.000 0.801 425 E CB -0.456 29.262 29.700 0.031 0.000 0.750 425 E HN 0.359 nan 8.360 nan 0.000 0.452 426 R N 1.353 121.807 120.500 -0.078 0.000 2.126 426 R HA -0.137 4.203 4.340 0.000 0.000 0.224 426 R C 1.813 178.089 176.300 -0.040 0.000 1.128 426 R CA 1.752 57.807 56.100 -0.075 0.000 0.895 426 R CB -0.987 29.220 30.300 -0.155 0.000 0.817 426 R HN 0.081 nan 8.270 nan 0.000 0.435 427 N N 0.956 119.600 118.700 -0.094 0.000 2.165 427 N HA -0.280 4.460 4.740 0.000 0.000 0.200 427 N C 1.685 177.279 175.510 0.141 0.000 0.991 427 N CA 2.590 55.662 53.050 0.037 0.000 0.904 427 N CB -0.355 38.139 38.487 0.011 0.000 1.068 427 N HN 0.376 nan 8.380 nan 0.000 0.530 428 K N 0.641 121.075 120.400 0.056 0.000 2.009 428 K HA -0.110 4.210 4.320 0.000 0.000 0.210 428 K C 1.519 178.156 176.600 0.062 0.000 1.049 428 K CA 1.289 57.607 56.287 0.052 0.000 0.929 428 K CB 0.038 32.549 32.500 0.019 0.000 0.714 428 K HN 0.028 nan 8.250 nan 0.000 0.440 429 K N 0.294 120.727 120.400 0.055 0.000 2.283 429 K HA -0.084 4.236 4.320 0.000 0.000 0.202 429 K C 1.361 178.011 176.600 0.083 0.000 1.048 429 K CA 0.982 57.301 56.287 0.054 0.000 0.948 429 K CB 0.202 32.726 32.500 0.040 0.000 0.742 429 K HN 0.414 nan 8.250 nan 0.000 0.458 430 Q N -0.391 119.504 119.800 0.158 0.000 2.201 430 Q HA 0.129 4.469 4.340 0.000 0.000 0.217 430 Q C 0.591 176.652 176.000 0.101 0.000 0.860 430 Q CA 0.195 56.125 55.803 0.211 0.000 0.984 430 Q CB 0.907 29.936 28.738 0.486 0.000 1.095 430 Q HN 0.406 nan 8.270 nan 0.000 0.477 431 G N 1.008 109.843 108.800 0.058 0.000 2.168 431 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 431 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 431 G C -0.061 174.771 174.900 -0.113 0.000 0.997 431 G CA 0.379 45.452 45.100 -0.044 0.000 0.708 431 G HN 0.326 nan 8.290 nan 0.000 0.520 432 Y N 0.532 120.826 120.300 -0.010 0.000 2.240 432 Y HA 0.447 4.997 4.550 0.000 0.000 0.341 432 Y C -1.312 174.586 175.900 -0.003 0.000 1.326 432 Y CA -1.663 56.432 58.100 -0.008 0.000 1.569 432 Y CB 0.001 38.452 38.460 -0.015 0.000 1.426 432 Y HN 0.003 nan 8.280 nan 0.000 0.587 433 P HA 0.091 nan 4.420 nan 0.000 0.266 433 P C -1.214 176.139 177.300 0.088 0.000 1.195 433 P CA -0.189 62.972 63.100 0.102 0.000 0.768 433 P CB 0.328 32.090 31.700 0.103 0.000 0.838 434 A N 3.445 126.303 122.820 0.063 0.000 2.553 434 A HA 0.154 4.474 4.320 0.000 0.000 0.258 434 A C -0.169 177.443 177.584 0.047 0.000 1.069 434 A CA 0.350 52.416 52.037 0.048 0.000 0.767 434 A CB -0.974 18.052 19.000 0.045 0.000 0.997 434 A HN 0.553 nan 8.150 nan 0.000 0.512 435 L N 3.894 125.132 121.223 0.024 0.000 2.322 435 L HA 0.487 4.827 4.340 0.000 0.000 0.281 435 L C -0.218 176.649 176.870 -0.004 0.000 1.014 435 L CA -0.158 54.688 54.840 0.010 0.000 0.815 435 L CB 1.428 43.468 42.059 -0.032 0.000 1.247 435 L HN 0.792 nan 8.230 nan 0.000 0.421 436 H N 4.609 123.617 119.070 -0.104 0.000 2.529 436 H HA 0.636 5.192 4.556 0.000 0.000 0.348 436 H C -1.801 173.404 175.328 -0.205 0.000 1.079 436 H CA -0.541 55.395 56.048 -0.188 0.000 1.198 436 H CB 1.969 31.597 29.762 -0.224 0.000 1.521 436 H HN 0.449 nan 8.280 nan 0.000 0.514 437 V N 6.722 126.304 119.914 -0.553 0.000 2.531 437 V HA 0.251 4.371 4.120 0.000 0.000 0.301 437 V C -0.345 175.473 176.094 -0.460 0.000 1.034 437 V CA -0.662 61.445 62.300 -0.321 0.000 0.865 437 V CB 1.352 33.012 31.823 -0.271 0.000 0.995 437 V HN 0.544 nan 8.190 nan 0.000 0.424 438 F N 2.162 122.055 119.950 -0.096 0.000 2.375 438 F HA 0.416 4.943 4.527 0.000 0.000 0.333 438 F C 1.241 177.059 175.800 0.029 0.000 1.104 438 F CA 0.353 58.303 58.000 -0.083 0.000 1.149 438 F CB 1.527 40.379 39.000 -0.247 0.000 1.190 438 F HN 0.558 nan 8.300 nan 0.000 0.533 439 S N 0.537 116.438 115.700 0.336 0.000 2.566 439 S HA -0.026 4.444 4.470 0.000 0.000 0.280 439 S C 1.311 176.095 174.600 0.307 0.000 1.343 439 S CA -0.093 58.282 58.200 0.292 0.000 1.036 439 S CB 0.569 64.032 63.200 0.438 0.000 0.866 439 S HN 0.832 nan 8.310 nan 0.000 0.526 440 T N 1.669 116.264 114.554 0.067 0.000 3.227 440 T HA 0.105 4.455 4.350 0.000 0.000 0.257 440 T C 0.780 175.451 174.700 -0.049 0.000 1.162 440 T CA 0.649 62.780 62.100 0.052 0.000 1.051 440 T CB -0.792 68.065 68.868 -0.018 0.000 0.953 440 T HN 0.616 nan 8.240 nan 0.000 0.535 441 F N -0.975 119.250 119.950 0.458 0.000 2.682 441 F HA 0.374 4.901 4.527 0.000 0.000 0.308 441 F C 1.458 177.531 175.800 0.456 0.000 1.093 441 F CA -1.191 57.068 58.000 0.433 0.000 1.244 441 F CB 0.044 39.313 39.000 0.449 0.000 1.052 441 F HN 0.146 nan 8.300 nan 0.000 0.573 442 F N 0.460 120.680 119.950 0.449 0.000 2.039 442 F HA -0.257 4.270 4.527 0.000 0.000 0.294 442 F C 2.491 178.174 175.800 -0.195 0.000 1.130 442 F CA 1.751 59.762 58.000 0.018 0.000 1.189 442 F CB -0.967 38.131 39.000 0.164 0.000 0.983 442 F HN 0.044 nan 8.300 nan 0.000 0.471 443 Y N 1.639 121.886 120.300 -0.088 0.000 2.151 443 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 443 Y C -0.970 174.775 175.900 -0.257 0.000 1.166 443 Y CA 2.036 59.967 58.100 -0.283 0.000 1.163 443 Y CB -1.895 36.549 38.460 -0.026 0.000 0.974 443 Y HN 0.105 nan 8.280 nan 0.000 0.511 444 P HA -0.181 nan 4.420 nan 0.000 0.214 444 P C 1.338 178.436 177.300 -0.336 0.000 1.162 444 P CA 2.353 65.303 63.100 -0.249 0.000 0.879 444 P CB -0.091 31.640 31.700 0.052 0.000 0.786 445 K N -0.323 119.905 120.400 -0.287 0.000 2.211 445 K HA -0.147 4.173 4.320 0.000 0.000 0.204 445 K C 1.800 178.095 176.600 -0.508 0.000 1.047 445 K CA 1.050 57.142 56.287 -0.326 0.000 0.935 445 K CB -1.053 31.261 32.500 -0.310 0.000 0.728 445 K HN -0.003 nan 8.250 nan 0.000 0.452 446 L N 0.204 120.979 121.223 -0.747 0.000 2.209 446 L HA 0.081 4.421 4.340 0.000 0.000 0.207 446 L C 1.980 178.528 176.870 -0.537 0.000 1.094 446 L CA 1.515 55.922 54.840 -0.721 0.000 0.790 446 L CB -0.428 41.031 42.059 -1.000 0.000 0.932 446 L HN 0.048 nan 8.230 nan 0.000 0.447 447 K N -0.126 119.882 120.400 -0.654 0.000 2.002 447 K HA -0.140 4.180 4.320 0.000 0.000 0.209 447 K C 2.146 178.579 176.600 -0.278 0.000 1.048 447 K CA 1.923 57.913 56.287 -0.495 0.000 0.930 447 K CB -0.410 31.766 32.500 -0.540 0.000 0.714 447 K HN 0.626 nan 8.250 nan 0.000 0.438 448 S N -0.987 114.564 115.700 -0.248 0.000 2.331 448 S HA -0.006 4.464 4.470 0.000 0.000 0.208 448 S C 2.165 176.681 174.600 -0.140 0.000 1.032 448 S CA 0.799 58.905 58.200 -0.157 0.000 0.991 448 S CB -1.256 61.872 63.200 -0.120 0.000 0.980 448 S HN 0.340 nan 8.310 nan 0.000 0.433 449 G N 1.173 109.882 108.800 -0.150 0.000 3.061 449 G HA2 0.449 4.409 3.960 0.000 0.000 0.208 449 G HA3 0.449 4.409 3.960 0.000 0.000 0.208 449 G C 0.887 175.717 174.900 -0.115 0.000 1.175 449 G CA 0.124 45.154 45.100 -0.118 0.000 0.812 449 G HN 1.225 nan 8.290 nan 0.000 0.523 450 G N -0.789 107.928 108.800 -0.138 0.000 2.806 450 G HA2 -0.338 3.622 3.960 0.000 0.000 0.236 450 G HA3 -0.338 3.622 3.960 0.000 0.000 0.236 450 G C 0.501 175.376 174.900 -0.042 0.000 1.387 450 G CA 0.265 45.320 45.100 -0.076 0.000 0.884 450 G HN 0.515 nan 8.290 nan 0.000 0.560 451 Y N 0.435 120.690 120.300 -0.074 0.000 2.128 451 Y HA -0.194 4.357 4.550 0.000 0.000 0.284 451 Y C 3.146 179.038 175.900 -0.013 0.000 1.154 451 Y CA 2.934 61.024 58.100 -0.016 0.000 1.149 451 Y CB -0.171 38.293 38.460 0.007 0.000 0.976 451 Y HN 0.501 nan 8.280 nan 0.000 0.505 452 Q N 0.032 119.845 119.800 0.021 0.000 2.308 452 Q HA -0.200 4.140 4.340 0.000 0.000 0.209 452 Q C 2.339 178.258 176.000 -0.134 0.000 0.985 452 Q CA 1.338 57.098 55.803 -0.072 0.000 0.881 452 Q CB -0.698 28.059 28.738 0.031 0.000 0.917 452 Q HN 0.666 nan 8.270 nan 0.000 0.443 453 A N 0.313 123.042 122.820 -0.151 0.000 2.119 453 A HA 0.009 4.329 4.320 0.000 0.000 0.216 453 A C 1.849 179.278 177.584 -0.258 0.000 1.152 453 A CA 1.179 53.126 52.037 -0.150 0.000 0.708 453 A CB 0.140 19.042 19.000 -0.164 0.000 0.805 453 A HN 0.255 nan 8.150 nan 0.000 0.460 454 V N -3.728 115.936 119.914 -0.417 0.000 3.398 454 V HA 0.235 4.355 4.120 0.000 0.000 0.298 454 V C 1.515 177.492 176.094 -0.196 0.000 1.496 454 V CA 0.669 62.600 62.300 -0.616 0.000 1.044 454 V CB -0.384 30.864 31.823 -0.958 0.000 0.880 454 V HN 0.419 nan 8.190 nan 0.000 0.443 455 K N 1.747 121.919 120.400 -0.380 0.000 2.127 455 K HA -0.198 4.122 4.320 0.000 0.000 0.208 455 K C 2.022 178.666 176.600 0.072 0.000 1.047 455 K CA 2.230 58.282 56.287 -0.393 0.000 0.927 455 K CB -0.138 32.045 32.500 -0.529 0.000 0.716 455 K HN 0.528 nan 8.250 nan 0.000 0.450 456 R N -0.921 119.706 120.500 0.212 0.000 2.276 456 R HA -0.050 4.290 4.340 0.000 0.000 0.203 456 R C 1.157 177.706 176.300 0.415 0.000 1.017 456 R CA 0.817 57.087 56.100 0.283 0.000 1.010 456 R CB -0.064 30.379 30.300 0.238 0.000 0.900 456 R HN 0.297 nan 8.270 nan 0.000 0.469 457 W N 0.534 121.937 121.300 0.172 0.000 2.961 457 W HA 0.003 4.663 4.660 0.000 0.000 0.240 457 W C 0.880 177.517 176.519 0.197 0.000 1.305 457 W CA 0.788 58.266 57.345 0.222 0.000 1.465 457 W CB -0.223 29.466 29.460 0.382 0.000 1.135 457 W HN 0.009 nan 8.180 nan 0.000 0.688 458 T N -3.457 111.328 114.554 0.386 0.000 3.231 458 T HA 0.136 4.486 4.350 0.000 0.000 0.292 458 T C 0.423 175.225 174.700 0.170 0.000 1.001 458 T CA -0.638 61.611 62.100 0.249 0.000 0.920 458 T CB -0.016 69.011 68.868 0.264 0.000 1.140 458 T HN -0.068 nan 8.240 nan 0.000 0.525 459 K N 1.809 122.307 120.400 0.163 0.000 2.437 459 K HA 0.244 4.564 4.320 0.000 0.000 0.277 459 K C 1.462 178.111 176.600 0.081 0.000 1.073 459 K CA 1.445 57.799 56.287 0.112 0.000 1.105 459 K CB -0.565 31.991 32.500 0.093 0.000 0.881 459 K HN 0.548 nan 8.250 nan 0.000 0.475 460 G N 2.062 110.906 108.800 0.073 0.000 2.205 460 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 460 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 460 G C -0.154 174.778 174.900 0.054 0.000 0.980 460 G CA 0.268 45.401 45.100 0.055 0.000 0.632 460 G HN 0.780 nan 8.290 nan 0.000 0.533 461 V N -0.198 119.754 119.914 0.064 0.000 2.769 461 V HA 0.801 4.921 4.120 0.000 0.000 0.312 461 V C -0.966 175.153 176.094 0.041 0.000 1.061 461 V CA -1.179 61.152 62.300 0.051 0.000 0.931 461 V CB 1.818 33.678 31.823 0.062 0.000 1.010 461 V HN 0.184 nan 8.190 nan 0.000 0.433 462 N N 5.994 124.712 118.700 0.031 0.000 2.699 462 N HA 0.317 5.057 4.740 0.000 0.000 0.232 462 N C 1.017 176.505 175.510 -0.036 0.000 1.027 462 N CA -0.308 52.769 53.050 0.045 0.000 0.920 462 N CB 1.591 40.125 38.487 0.079 0.000 1.148 462 N HN 0.748 nan 8.380 nan 0.000 0.509 463 L N 0.363 121.487 121.223 -0.166 0.000 2.034 463 L HA -0.230 4.110 4.340 0.000 0.000 0.217 463 L C 1.260 177.871 176.870 -0.433 0.000 1.077 463 L CA 1.898 56.487 54.840 -0.418 0.000 0.769 463 L CB -0.260 41.416 42.059 -0.639 0.000 0.890 463 L HN 0.402 nan 8.230 nan 0.000 0.435 464 F N -0.426 119.542 119.950 0.029 0.000 2.699 464 F HA -0.097 4.430 4.527 0.000 0.000 0.298 464 F C 2.145 177.981 175.800 0.061 0.000 1.154 464 F CA 0.507 58.543 58.000 0.060 0.000 1.457 464 F CB -0.212 38.822 39.000 0.057 0.000 1.106 464 F HN 0.151 nan 8.300 nan 0.000 0.585 465 E N -0.497 119.781 120.200 0.130 0.000 2.479 465 E HA -0.000 4.350 4.350 0.000 0.000 0.193 465 E C 0.755 177.395 176.600 0.068 0.000 1.049 465 E CA -0.034 56.428 56.400 0.104 0.000 0.870 465 E CB 0.167 29.916 29.700 0.082 0.000 0.944 465 E HN 0.312 nan 8.360 nan 0.000 0.492 466 Q N 0.317 120.140 119.800 0.037 0.000 2.249 466 Q HA 0.169 4.509 4.340 0.000 0.000 0.226 466 Q C 0.811 176.850 176.000 0.064 0.000 0.983 466 Q CA 0.206 56.030 55.803 0.035 0.000 0.930 466 Q CB 0.910 29.649 28.738 0.002 0.000 1.193 466 Q HN 0.157 nan 8.270 nan 0.000 0.508 467 E N -0.183 120.058 120.200 0.069 0.000 2.228 467 E HA 0.242 4.592 4.350 0.000 0.000 0.197 467 E C 0.116 176.772 176.600 0.093 0.000 0.909 467 E CA 0.324 56.774 56.400 0.084 0.000 0.911 467 E CB 0.719 30.463 29.700 0.073 0.000 0.887 467 E HN 0.400 nan 8.360 nan 0.000 0.481 468 I N 1.957 122.577 120.570 0.084 0.000 2.509 468 I HA 0.393 4.563 4.170 0.000 0.000 0.293 468 I C -0.598 175.579 176.117 0.099 0.000 1.020 468 I CA -0.752 60.605 61.300 0.096 0.000 1.088 468 I CB 2.098 40.150 38.000 0.086 0.000 1.267 468 I HN -0.060 nan 8.210 nan 0.000 0.430 469 I N 6.244 126.889 120.570 0.126 0.000 2.509 469 I HA 0.457 4.627 4.170 0.000 0.000 0.293 469 I C -0.769 175.455 176.117 0.179 0.000 1.020 469 I CA -0.642 60.754 61.300 0.160 0.000 1.088 469 I CB 2.148 40.256 38.000 0.179 0.000 1.267 469 I HN 0.285 nan 8.210 nan 0.000 0.430 470 L N 6.503 127.836 121.223 0.184 0.000 2.341 470 L HA 0.611 4.951 4.340 0.000 0.000 0.278 470 L C -0.910 176.102 176.870 0.237 0.000 1.005 470 L CA -0.967 53.972 54.840 0.165 0.000 0.818 470 L CB 2.120 44.234 42.059 0.092 0.000 1.259 470 L HN 0.243 nan 8.230 nan 0.000 0.418 471 V N 3.238 123.279 119.914 0.212 0.000 2.325 471 V HA 0.312 4.432 4.120 0.000 0.000 0.280 471 V C -2.358 173.852 176.094 0.194 0.000 1.016 471 V CA -1.675 60.765 62.300 0.233 0.000 0.818 471 V CB 1.327 33.262 31.823 0.187 0.000 1.019 471 V HN 0.567 nan 8.190 nan 0.000 0.434 472 P HA 0.453 nan 4.420 nan 0.000 0.276 472 P C -0.621 176.864 177.300 0.307 0.000 1.230 472 P CA -0.035 63.207 63.100 0.236 0.000 0.776 472 P CB 0.956 32.767 31.700 0.184 0.000 0.888 473 I N 2.304 123.063 120.570 0.315 0.000 2.418 473 I HA 0.234 4.404 4.170 0.000 0.000 0.287 473 I C 0.374 176.611 176.117 0.200 0.000 1.008 473 I CA -0.614 60.823 61.300 0.227 0.000 1.104 473 I CB 1.287 39.304 38.000 0.028 0.000 1.264 473 I HN 0.387 nan 8.210 nan 0.000 0.438 474 H N 7.441 126.462 119.070 -0.082 0.000 2.652 474 H HA 0.415 4.971 4.556 0.000 0.000 0.298 474 H C -0.427 174.697 175.328 -0.339 0.000 1.076 474 H CA -0.545 55.170 56.048 -0.555 0.000 1.360 474 H CB 0.786 30.079 29.762 -0.782 0.000 1.421 474 H HN 0.536 nan 8.280 nan 0.000 0.464 475 R N 3.182 123.245 120.500 -0.728 0.000 2.606 475 R HA 0.138 4.479 4.340 0.000 0.000 0.249 475 R C 1.484 177.365 176.300 -0.698 0.000 1.127 475 R CA -0.869 54.878 56.100 -0.588 0.000 1.133 475 R CB 1.248 31.175 30.300 -0.622 0.000 1.243 475 R HN 0.672 nan 8.270 nan 0.000 0.558 476 K N 0.248 120.425 120.400 -0.372 0.000 2.044 476 K HA -0.235 4.085 4.320 0.000 0.000 0.224 476 K C 1.522 177.911 176.600 -0.352 0.000 1.056 476 K CA 2.585 58.696 56.287 -0.293 0.000 0.962 476 K CB -0.232 32.196 32.500 -0.120 0.000 0.730 476 K HN 0.483 nan 8.250 nan 0.000 0.453 477 V N -2.775 117.010 119.914 -0.215 0.000 3.337 477 V HA 0.201 4.321 4.120 0.000 0.000 0.307 477 V C 0.024 176.168 176.094 0.084 0.000 1.505 477 V CA -0.683 61.560 62.300 -0.096 0.000 1.072 477 V CB -0.300 31.513 31.823 -0.017 0.000 0.929 477 V HN 0.349 nan 8.190 nan 0.000 0.455 478 H N -2.110 116.905 119.070 -0.092 0.000 2.928 478 H HA 0.530 5.086 4.556 0.000 0.000 0.371 478 H C -2.101 173.200 175.328 -0.045 0.000 1.186 478 H CA -1.117 54.972 56.048 0.068 0.000 1.134 478 H CB 1.470 31.317 29.762 0.142 0.000 1.824 478 H HN 0.207 nan 8.280 nan 0.000 0.554 479 W N 1.653 123.086 121.300 0.222 0.000 2.375 479 W HA 0.473 5.133 4.660 0.000 0.000 0.336 479 W C 0.144 176.754 176.519 0.152 0.000 1.160 479 W CA 0.031 57.466 57.345 0.151 0.000 1.266 479 W CB 1.738 31.309 29.460 0.185 0.000 1.195 479 W HN 0.853 nan 8.180 nan 0.000 0.599 480 S N 1.201 117.106 115.700 0.342 0.000 2.776 480 S HA 0.850 5.320 4.470 0.000 0.000 0.292 480 S C -1.728 172.961 174.600 0.150 0.000 1.187 480 S CA -0.950 57.360 58.200 0.184 0.000 0.834 480 S CB 1.778 65.000 63.200 0.037 0.000 1.199 480 S HN 0.587 nan 8.310 nan 0.000 0.514 481 L N 0.089 121.299 121.223 -0.022 0.000 2.424 481 L HA 0.904 5.244 4.340 0.000 0.000 0.258 481 L C -1.919 174.932 176.870 -0.032 0.000 0.995 481 L CA -0.489 54.377 54.840 0.042 0.000 0.821 481 L CB 2.090 44.222 42.059 0.121 0.000 1.383 481 L HN 0.734 nan 8.230 nan 0.000 0.410 482 V N 3.653 123.609 119.914 0.070 0.000 2.656 482 V HA 0.685 4.805 4.120 0.000 0.000 0.307 482 V C -0.899 175.260 176.094 0.109 0.000 1.051 482 V CA -0.637 61.722 62.300 0.097 0.000 0.893 482 V CB 2.167 34.065 31.823 0.125 0.000 0.999 482 V HN 0.564 nan 8.190 nan 0.000 0.426 483 V N 5.863 125.841 119.914 0.106 0.000 2.487 483 V HA 0.553 4.673 4.120 0.000 0.000 0.298 483 V C -0.445 175.736 176.094 0.145 0.000 1.028 483 V CA -0.412 61.959 62.300 0.120 0.000 0.860 483 V CB 1.844 33.725 31.823 0.096 0.000 0.991 483 V HN 0.679 nan 8.190 nan 0.000 0.427 484 I N 3.827 124.500 120.570 0.171 0.000 2.389 484 I HA 0.388 4.558 4.170 0.000 0.000 0.288 484 I C -0.602 175.643 176.117 0.213 0.000 0.999 484 I CA -0.289 61.145 61.300 0.224 0.000 1.129 484 I CB 1.776 39.923 38.000 0.245 0.000 1.288 484 I HN 0.513 nan 8.210 nan 0.000 0.444 485 D N 7.656 128.177 120.400 0.201 0.000 2.467 485 D HA 0.238 4.878 4.640 0.000 0.000 0.220 485 D C 0.652 177.044 176.300 0.153 0.000 1.103 485 D CA -0.338 53.750 54.000 0.146 0.000 0.886 485 D CB 1.166 42.022 40.800 0.093 0.000 1.025 485 D HN 0.462 nan 8.370 nan 0.000 0.514 486 L N 3.060 124.408 121.223 0.208 0.000 2.737 486 L HA 0.104 4.444 4.340 0.000 0.000 0.246 486 L C 1.834 178.794 176.870 0.150 0.000 1.153 486 L CA 0.265 55.268 54.840 0.271 0.000 0.920 486 L CB -0.165 42.067 42.059 0.288 0.000 1.090 486 L HN 0.121 nan 8.230 nan 0.000 0.430 487 R N 0.939 121.483 120.500 0.073 0.000 2.307 487 R HA 0.093 4.433 4.340 0.000 0.000 0.200 487 R C 0.676 176.965 176.300 -0.019 0.000 0.893 487 R CA 0.173 56.297 56.100 0.040 0.000 1.042 487 R CB 0.498 30.824 30.300 0.044 0.000 1.059 487 R HN 0.208 nan 8.270 nan 0.000 0.530 488 K N 0.855 121.213 120.400 -0.070 0.000 3.394 488 K HA 0.124 4.444 4.320 0.000 0.000 0.175 488 K C -0.943 175.475 176.600 -0.302 0.000 1.047 488 K CA -0.416 55.789 56.287 -0.136 0.000 0.814 488 K CB 0.475 32.940 32.500 -0.058 0.000 0.803 488 K HN -0.150 nan 8.250 nan 0.000 0.522 489 K N 0.851 120.891 120.400 -0.600 0.000 4.192 489 K HA -0.243 4.077 4.320 0.000 0.000 0.272 489 K C 0.320 176.496 176.600 -0.707 0.000 0.751 489 K CA 1.044 56.438 56.287 -1.487 0.000 0.611 489 K CB -2.015 29.155 32.500 -2.217 0.000 1.942 489 K HN 0.629 nan 8.250 nan 0.000 0.413 490 C N 0.658 119.830 119.300 -0.213 0.000 2.486 490 C HA 0.791 5.251 4.460 0.000 0.000 0.348 490 C C -0.518 174.574 174.990 0.170 0.000 1.203 490 C CA -0.881 58.155 59.018 0.031 0.000 1.911 490 C CB 0.881 28.679 27.740 0.096 0.000 2.340 490 C HN 0.638 nan 8.230 nan 0.000 0.511 491 L N 3.759 125.082 121.223 0.167 0.000 2.628 491 L HA 0.418 4.758 4.340 0.000 0.000 0.258 491 L C -0.510 176.446 176.870 0.142 0.000 1.027 491 L CA 0.125 55.053 54.840 0.148 0.000 0.910 491 L CB 0.654 42.760 42.059 0.079 0.000 1.157 491 L HN 0.827 nan 8.230 nan 0.000 0.452 492 K N 1.584 122.086 120.400 0.169 0.000 2.118 492 K HA 0.482 4.802 4.320 0.000 0.000 0.254 492 K C -1.538 175.154 176.600 0.152 0.000 0.961 492 K CA -0.581 55.812 56.287 0.178 0.000 0.876 492 K CB 1.417 33.996 32.500 0.132 0.000 1.077 492 K HN 0.348 nan 8.250 nan 0.000 0.440 493 Y N 4.423 124.739 120.300 0.027 0.000 2.356 493 Y HA 0.381 4.931 4.550 0.000 0.000 0.334 493 Y C -1.717 174.162 175.900 -0.034 0.000 0.958 493 Y CA -0.909 57.188 58.100 -0.004 0.000 1.196 493 Y CB 0.659 39.109 38.460 -0.016 0.000 1.137 493 Y HN 0.424 nan 8.280 nan 0.000 0.485 494 L N 6.693 127.618 121.223 -0.498 0.000 2.265 494 L HA 0.384 4.724 4.340 0.000 0.000 0.289 494 L C -0.588 176.001 176.870 -0.469 0.000 1.033 494 L CA -0.181 54.373 54.840 -0.477 0.000 0.814 494 L CB 1.144 42.865 42.059 -0.563 0.000 1.203 494 L HN 0.573 nan 8.230 nan 0.000 0.423 495 D N 0.962 121.169 120.400 -0.321 0.000 2.505 495 D HA 0.108 4.748 4.640 0.000 0.000 0.250 495 D C 0.889 177.174 176.300 -0.026 0.000 1.164 495 D CA -0.104 53.827 54.000 -0.115 0.000 0.870 495 D CB 1.891 42.707 40.800 0.026 0.000 1.160 495 D HN 0.494 nan 8.370 nan 0.000 0.549 496 S N 3.334 119.047 115.700 0.021 0.000 2.595 496 S HA -0.102 4.368 4.470 0.000 0.000 0.235 496 S C 1.338 175.792 174.600 -0.243 0.000 0.974 496 S CA 0.466 58.530 58.200 -0.226 0.000 0.942 496 S CB -0.107 62.767 63.200 -0.544 0.000 0.766 496 S HN 0.503 nan 8.310 nan 0.000 0.536 497 M N 0.421 119.894 119.600 -0.211 0.000 2.431 497 M HA 0.305 4.785 4.480 0.000 0.000 0.237 497 M C 1.746 177.956 176.300 -0.149 0.000 1.130 497 M CA 0.679 55.819 55.300 -0.267 0.000 1.002 497 M CB -0.638 31.612 32.600 -0.582 0.000 1.524 497 M HN 0.613 nan 8.290 nan 0.000 0.482 498 G N 0.685 109.429 108.800 -0.093 0.000 2.199 498 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 498 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 498 G C 0.297 175.203 174.900 0.010 0.000 0.982 498 G CA 0.052 45.124 45.100 -0.046 0.000 0.632 498 G HN 0.479 nan 8.290 nan 0.000 0.529 499 Q N 0.256 120.089 119.800 0.056 0.000 2.524 499 Q HA 0.467 4.807 4.340 0.000 0.000 0.246 499 Q C 0.260 176.342 176.000 0.137 0.000 1.063 499 Q CA 0.421 56.287 55.803 0.106 0.000 0.945 499 Q CB 0.455 29.295 28.738 0.170 0.000 1.292 499 Q HN 0.385 nan 8.270 nan 0.000 0.518 500 K N -0.133 120.230 120.400 -0.061 0.000 2.159 500 K HA 0.409 4.729 4.320 0.000 0.000 0.266 500 K C -0.406 175.803 176.600 -0.653 0.000 0.975 500 K CA -0.392 55.717 56.287 -0.297 0.000 0.865 500 K CB 1.519 33.722 32.500 -0.494 0.000 1.087 500 K HN 0.694 nan 8.250 nan 0.000 0.446 501 G N 2.622 110.912 108.800 -0.849 0.000 3.005 501 G HA2 0.121 4.081 3.960 0.000 0.000 0.342 501 G HA3 0.121 4.081 3.960 0.000 0.000 0.342 501 G C -0.133 174.515 174.900 -0.421 0.000 1.101 501 G CA -0.286 44.136 45.100 -1.131 0.000 1.225 501 G HN 0.630 nan 8.290 nan 0.000 0.462 502 H N 1.692 120.654 119.070 -0.180 0.000 2.315 502 H HA 0.140 4.696 4.556 0.000 0.000 0.318 502 H C 2.498 177.829 175.328 0.004 0.000 1.068 502 H CA 0.501 56.534 56.048 -0.024 0.000 1.465 502 H CB 0.093 29.840 29.762 -0.025 0.000 1.475 502 H HN 0.406 nan 8.280 nan 0.000 0.597 503 R N 0.672 121.248 120.500 0.126 0.000 2.148 503 R HA -0.141 4.199 4.340 0.000 0.000 0.230 503 R C 2.448 178.795 176.300 0.078 0.000 1.120 503 R CA 1.896 58.050 56.100 0.091 0.000 0.902 503 R CB -0.825 29.516 30.300 0.068 0.000 0.839 503 R HN 0.176 nan 8.270 nan 0.000 0.431 504 I N 0.806 121.376 120.570 0.000 0.000 2.203 504 I HA -0.518 3.652 4.170 0.000 0.000 0.237 504 I C 2.719 178.810 176.117 -0.042 0.000 0.993 504 I CA 1.847 63.084 61.300 -0.105 0.000 1.277 504 I CB -0.813 36.958 38.000 -0.382 0.000 0.984 504 I HN 0.396 nan 8.210 nan 0.000 0.402 505 C N 0.642 119.912 119.300 -0.050 0.000 2.425 505 C HA -0.153 4.307 4.460 0.000 0.000 0.277 505 C C 2.774 177.743 174.990 -0.035 0.000 1.280 505 C CA 1.286 60.265 59.018 -0.064 0.000 1.744 505 C CB -1.416 26.230 27.740 -0.158 0.000 1.989 505 C HN 0.661 nan 8.230 nan 0.000 0.491 506 E N 1.147 121.418 120.200 0.117 0.000 2.072 506 E HA -0.142 4.208 4.350 0.000 0.000 0.190 506 E C 1.921 178.581 176.600 0.101 0.000 0.982 506 E CA 1.212 57.707 56.400 0.158 0.000 0.803 506 E CB -0.506 29.314 29.700 0.201 0.000 0.755 506 E HN 0.613 nan 8.360 nan 0.000 0.453 507 I N 0.920 121.558 120.570 0.112 0.000 2.423 507 I HA -0.261 3.910 4.170 0.000 0.000 0.254 507 I C 2.374 178.573 176.117 0.136 0.000 1.151 507 I CA 1.020 62.390 61.300 0.117 0.000 1.421 507 I CB -0.086 38.022 38.000 0.180 0.000 1.079 507 I HN 0.209 nan 8.210 nan 0.000 0.431 508 L N -0.764 120.543 121.223 0.140 0.000 2.202 508 L HA -0.115 4.225 4.340 0.000 0.000 0.205 508 L C 2.313 179.272 176.870 0.147 0.000 1.083 508 L CA 0.331 55.268 54.840 0.162 0.000 0.790 508 L CB -0.310 41.824 42.059 0.125 0.000 0.942 508 L HN 0.215 nan 8.230 nan 0.000 0.452 509 L N -0.069 121.187 121.223 0.055 0.000 2.201 509 L HA -0.192 4.148 4.340 0.000 0.000 0.212 509 L C 2.388 179.220 176.870 -0.063 0.000 1.105 509 L CA 1.664 56.486 54.840 -0.029 0.000 0.775 509 L CB -0.591 41.459 42.059 -0.016 0.000 0.913 509 L HN 0.203 nan 8.230 nan 0.000 0.440 510 Q N -1.217 118.582 119.800 -0.001 0.000 2.119 510 Q HA -0.261 4.080 4.340 0.000 0.000 0.201 510 Q C 2.167 178.128 176.000 -0.066 0.000 0.972 510 Q CA 2.085 57.865 55.803 -0.038 0.000 0.847 510 Q CB -0.716 28.022 28.738 -0.000 0.000 0.903 510 Q HN 0.691 nan 8.270 nan 0.000 0.433 511 Y N -0.165 120.105 120.300 -0.050 0.000 2.181 511 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 511 Y C 1.643 177.540 175.900 -0.005 0.000 1.146 511 Y CA 1.485 59.587 58.100 0.004 0.000 1.164 511 Y CB -0.243 38.261 38.460 0.074 0.000 0.982 511 Y HN 0.146 nan 8.280 nan 0.000 0.515 512 L N 0.270 121.406 121.223 -0.146 0.000 2.131 512 L HA -0.209 4.131 4.340 0.000 0.000 0.210 512 L C 2.580 179.322 176.870 -0.214 0.000 1.092 512 L CA 1.594 56.330 54.840 -0.173 0.000 0.759 512 L CB -0.470 41.515 42.059 -0.124 0.000 0.903 512 L HN 0.324 nan 8.230 nan 0.000 0.435 513 Q N 0.370 120.005 119.800 -0.274 0.000 2.016 513 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 513 Q C 1.707 177.507 176.000 -0.334 0.000 0.978 513 Q CA 1.993 57.629 55.803 -0.279 0.000 0.833 513 Q CB -0.310 28.293 28.738 -0.225 0.000 0.895 513 Q HN 0.376 nan 8.270 nan 0.000 0.427 514 D N 0.294 120.413 120.400 -0.469 0.000 2.123 514 D HA -0.163 4.477 4.640 0.000 0.000 0.196 514 D C 1.744 177.584 176.300 -0.766 0.000 0.992 514 D CA 1.158 54.715 54.000 -0.738 0.000 0.833 514 D CB -0.051 40.039 40.800 -1.183 0.000 0.954 514 D HN 0.379 nan 8.370 nan 0.000 0.455 515 E N 0.525 120.340 120.200 -0.641 0.000 2.077 515 E HA -0.124 4.226 4.350 0.000 0.000 0.193 515 E C 2.055 178.660 176.600 0.007 0.000 0.989 515 E CA 0.493 56.785 56.400 -0.180 0.000 0.800 515 E CB -0.187 29.414 29.700 -0.166 0.000 0.746 515 E HN 0.063 nan 8.360 nan 0.000 0.452 516 S N 0.061 115.748 115.700 -0.022 0.000 2.423 516 S HA -0.127 4.344 4.470 0.000 0.000 0.231 516 S C 1.856 176.372 174.600 -0.139 0.000 1.014 516 S CA 1.203 59.327 58.200 -0.127 0.000 0.965 516 S CB 0.095 63.019 63.200 -0.460 0.000 0.785 516 S HN 0.129 nan 8.310 nan 0.000 0.495 517 K N -0.181 120.125 120.400 -0.157 0.000 2.029 517 K HA -0.024 4.296 4.320 0.000 0.000 0.205 517 K C 2.095 178.657 176.600 -0.063 0.000 1.042 517 K CA 1.574 57.788 56.287 -0.122 0.000 0.949 517 K CB -0.460 31.952 32.500 -0.147 0.000 0.740 517 K HN 0.350 nan 8.250 nan 0.000 0.442 518 T N 1.829 116.350 114.554 -0.056 0.000 2.684 518 T HA -0.122 4.228 4.350 0.000 0.000 0.267 518 T C 1.695 176.440 174.700 0.075 0.000 1.036 518 T CA 1.316 63.443 62.100 0.045 0.000 1.148 518 T CB -0.043 68.932 68.868 0.178 0.000 0.863 518 T HN 0.223 nan 8.240 nan 0.000 0.436 519 K N 0.370 120.827 120.400 0.094 0.000 2.211 519 K HA 0.175 4.495 4.320 0.000 0.000 0.201 519 K C 2.411 179.055 176.600 0.075 0.000 1.052 519 K CA 0.523 56.875 56.287 0.108 0.000 0.973 519 K CB 0.110 32.706 32.500 0.160 0.000 0.766 519 K HN 0.243 nan 8.250 nan 0.000 0.466 520 R N 0.132 120.655 120.500 0.039 0.000 2.279 520 R HA 0.053 4.393 4.340 0.000 0.000 0.195 520 R C 0.032 176.320 176.300 -0.020 0.000 0.905 520 R CA 0.066 56.170 56.100 0.007 0.000 1.044 520 R CB 0.150 30.424 30.300 -0.043 0.000 1.056 520 R HN 0.131 nan 8.270 nan 0.000 0.535 521 N N 1.025 119.706 118.700 -0.031 0.000 2.780 521 N HA -0.153 4.587 4.740 0.000 0.000 0.247 521 N C -1.650 173.827 175.510 -0.055 0.000 1.076 521 N CA 0.801 53.830 53.050 -0.036 0.000 0.688 521 N CB -0.748 37.729 38.487 -0.016 0.000 0.957 521 N HN 0.330 nan 8.380 nan 0.000 0.551 522 S N -1.324 114.323 115.700 -0.089 0.000 2.541 522 S HA 0.700 5.171 4.470 0.000 0.000 0.271 522 S C -0.852 173.667 174.600 -0.134 0.000 1.133 522 S CA -1.026 57.114 58.200 -0.101 0.000 0.876 522 S CB 2.150 65.279 63.200 -0.118 0.000 1.105 522 S HN 0.155 nan 8.310 nan 0.000 0.470 523 D N 0.578 120.909 120.400 -0.115 0.000 2.387 523 D HA 0.648 5.288 4.640 0.000 0.000 0.255 523 D C -0.615 175.599 176.300 -0.144 0.000 1.081 523 D CA -0.489 53.434 54.000 -0.128 0.000 0.994 523 D CB 0.561 41.306 40.800 -0.090 0.000 1.127 523 D HN 0.362 nan 8.370 nan 0.000 0.513 524 L N 1.288 122.416 121.223 -0.158 0.000 2.352 524 L HA 0.335 4.675 4.340 0.000 0.000 0.269 524 L C -0.158 176.688 176.870 -0.041 0.000 1.034 524 L CA -0.380 54.370 54.840 -0.151 0.000 0.806 524 L CB 1.266 43.148 42.059 -0.295 0.000 1.244 524 L HN 0.295 nan 8.230 nan 0.000 0.447 525 N N 2.947 121.699 118.700 0.087 0.000 3.271 525 N HA 0.124 4.864 4.740 0.000 0.000 0.303 525 N C 0.932 176.604 175.510 0.269 0.000 1.415 525 N CA -0.033 53.105 53.050 0.147 0.000 1.159 525 N CB 0.117 38.698 38.487 0.158 0.000 1.432 525 N HN 0.609 nan 8.380 nan 0.000 0.521 526 L N 0.180 121.491 121.223 0.147 0.000 2.574 526 L HA -0.231 4.109 4.340 0.000 0.000 0.230 526 L C 1.827 178.840 176.870 0.240 0.000 1.160 526 L CA 0.608 55.558 54.840 0.183 0.000 0.807 526 L CB -0.283 41.811 42.059 0.059 0.000 0.931 526 L HN 0.363 nan 8.230 nan 0.000 0.450 527 L N 0.368 121.702 121.223 0.186 0.000 2.068 527 L HA -0.156 4.184 4.340 0.000 0.000 0.204 527 L C 2.507 179.450 176.870 0.121 0.000 1.076 527 L CA 1.629 56.544 54.840 0.124 0.000 0.753 527 L CB -0.294 41.811 42.059 0.077 0.000 0.910 527 L HN 0.356 nan 8.230 nan 0.000 0.439 528 E N -2.277 118.001 120.200 0.130 0.000 2.511 528 E HA -0.155 4.195 4.350 0.000 0.000 0.196 528 E C -0.299 176.223 176.600 -0.131 0.000 1.066 528 E CA -0.064 56.335 56.400 -0.002 0.000 0.871 528 E CB -0.329 29.345 29.700 -0.045 0.000 0.863 528 E HN 0.349 nan 8.360 nan 0.000 0.520 529 W N 2.458 123.781 121.300 0.038 0.000 2.367 529 W HA 0.245 4.905 4.660 0.000 0.000 0.329 529 W C 0.029 176.586 176.519 0.064 0.000 1.066 529 W CA -0.435 56.940 57.345 0.050 0.000 1.435 529 W CB 1.356 30.850 29.460 0.056 0.000 1.296 529 W HN -0.215 nan 8.180 nan 0.000 0.401 530 T N 3.468 118.062 114.554 0.067 0.000 2.767 530 T HA 0.284 4.635 4.350 0.000 0.000 0.284 530 T C 0.539 175.219 174.700 -0.034 0.000 0.973 530 T CA -0.463 61.653 62.100 0.026 0.000 0.996 530 T CB 0.274 69.075 68.868 -0.111 0.000 0.927 530 T HN 0.326 nan 8.240 nan 0.000 0.456 531 H N 2.858 121.838 119.070 -0.151 0.000 2.023 531 H HA 0.464 5.020 4.556 0.000 0.000 0.345 531 H C 0.280 175.355 175.328 -0.421 0.000 2.037 531 H CA 0.557 56.533 56.048 -0.120 0.000 1.367 531 H CB 0.278 30.038 29.762 -0.003 0.000 1.630 531 H HN 0.656 nan 8.280 nan 0.000 0.505 532 H N -2.373 116.854 119.070 0.262 0.000 2.898 532 H HA 0.235 4.792 4.556 0.000 0.000 0.259 532 H C -1.280 174.135 175.328 0.145 0.000 1.324 532 H CA -0.667 55.473 56.048 0.153 0.000 1.474 532 H CB 0.635 30.453 29.762 0.094 0.000 1.873 532 H HN 0.408 nan 8.280 nan 0.000 0.482 533 S N 2.175 118.027 115.700 0.253 0.000 2.614 533 S HA 0.340 4.810 4.470 0.000 0.000 0.275 533 S C 0.047 174.685 174.600 0.064 0.000 1.161 533 S CA -0.895 57.399 58.200 0.157 0.000 0.969 533 S CB 0.894 64.179 63.200 0.142 0.000 1.059 533 S HN 0.536 nan 8.310 nan 0.000 0.482 534 M N 3.361 122.952 119.600 -0.014 0.000 2.286 534 M HA 0.223 4.703 4.480 0.000 0.000 0.365 534 M C -0.020 176.225 176.300 -0.092 0.000 1.443 534 M CA 0.003 55.240 55.300 -0.105 0.000 0.951 534 M CB -0.061 32.418 32.600 -0.203 0.000 1.961 534 M HN 0.182 nan 8.290 nan 0.000 0.468 535 K N 3.779 124.113 120.400 -0.110 0.000 2.518 535 K HA 0.050 4.370 4.320 0.000 0.000 0.276 535 K C -1.786 174.742 176.600 -0.120 0.000 0.974 535 K CA -1.213 55.033 56.287 -0.068 0.000 0.986 535 K CB -0.278 32.227 32.500 0.007 0.000 0.901 535 K HN 0.436 nan 8.250 nan 0.000 0.497 536 P HA -0.216 nan 4.420 nan 0.000 0.218 536 P C 1.016 178.301 177.300 -0.025 0.000 1.152 536 P CA 1.557 64.652 63.100 -0.008 0.000 0.857 536 P CB -0.089 31.637 31.700 0.042 0.000 0.787 537 H N -0.920 118.138 119.070 -0.020 0.000 2.556 537 H HA 0.119 4.675 4.556 0.000 0.000 0.268 537 H C 0.875 176.183 175.328 -0.032 0.000 0.996 537 H CA 0.756 56.791 56.048 -0.021 0.000 1.157 537 H CB -0.391 29.361 29.762 -0.016 0.000 1.355 537 H HN 0.248 nan 8.280 nan 0.000 0.597 538 E N 0.996 120.838 120.200 -0.598 0.000 2.474 538 E HA 0.211 4.561 4.350 0.000 0.000 0.194 538 E C 0.201 176.673 176.600 -0.213 0.000 1.041 538 E CA -0.184 55.960 56.400 -0.427 0.000 0.874 538 E CB 0.662 30.085 29.700 -0.460 0.000 0.914 538 E HN 0.439 nan 8.360 nan 0.000 0.498 539 I N 4.462 124.930 120.570 -0.170 0.000 2.396 539 I HA 0.110 4.280 4.170 0.000 0.000 0.289 539 I C -1.903 174.144 176.117 -0.118 0.000 1.056 539 I CA -2.190 59.027 61.300 -0.139 0.000 1.365 539 I CB 0.363 38.297 38.000 -0.110 0.000 1.407 539 I HN -0.161 nan 8.210 nan 0.000 0.509 540 P HA 0.005 nan 4.420 nan 0.000 0.264 540 P C -0.093 177.168 177.300 -0.065 0.000 1.193 540 P CA 0.057 63.088 63.100 -0.115 0.000 0.763 540 P CB 0.959 32.515 31.700 -0.240 0.000 0.810 541 Q N 2.165 121.963 119.800 -0.005 0.000 1.948 541 Q HA -0.228 4.112 4.340 0.000 0.000 0.205 541 Q C 2.264 178.274 176.000 0.018 0.000 0.992 541 Q CA 1.737 57.548 55.803 0.014 0.000 0.849 541 Q CB -0.320 28.445 28.738 0.045 0.000 0.918 541 Q HN 0.549 nan 8.270 nan 0.000 0.421 542 Q N 0.330 120.159 119.800 0.049 0.000 2.207 542 Q HA -0.195 4.145 4.340 0.000 0.000 0.215 542 Q C 0.263 176.280 176.000 0.028 0.000 1.006 542 Q CA 0.996 56.833 55.803 0.056 0.000 0.903 542 Q CB -0.314 28.483 28.738 0.098 0.000 0.947 542 Q HN 0.381 nan 8.270 nan 0.000 0.414 543 L N 1.260 122.482 121.223 -0.001 0.000 3.746 543 L HA -0.243 4.097 4.340 0.000 0.000 0.542 543 L C -0.464 176.402 176.870 -0.006 0.000 1.268 543 L CA 0.020 54.840 54.840 -0.035 0.000 0.818 543 L CB -1.648 40.385 42.059 -0.044 0.000 1.472 543 L HN 0.382 nan 8.230 nan 0.000 0.843 544 N N -0.484 118.227 118.700 0.018 0.000 2.424 544 N HA 0.427 5.167 4.740 0.000 0.000 0.271 544 N C 1.265 176.775 175.510 0.001 0.000 0.985 544 N CA 0.349 53.406 53.050 0.013 0.000 0.921 544 N CB 1.500 39.987 38.487 -0.000 0.000 1.149 544 N HN 0.282 nan 8.380 nan 0.000 0.492 545 G N 1.107 109.941 108.800 0.057 0.000 2.450 545 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 545 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 545 G C 1.421 176.256 174.900 -0.108 0.000 1.130 545 G CA 0.690 45.892 45.100 0.168 0.000 0.760 545 G HN 0.579 nan 8.290 nan 0.000 0.557 546 S N 0.416 115.725 115.700 -0.651 0.000 2.389 546 S HA -0.179 4.291 4.470 0.000 0.000 0.231 546 S C 1.748 176.074 174.600 -0.457 0.000 1.052 546 S CA 1.906 59.339 58.200 -1.278 0.000 1.053 546 S CB -0.291 62.311 63.200 -0.996 0.000 0.886 546 S HN 0.429 nan 8.310 nan 0.000 0.456 547 D N 0.226 120.541 120.400 -0.142 0.000 2.340 547 D HA 0.121 4.761 4.640 0.000 0.000 0.220 547 D C 1.953 178.372 176.300 0.199 0.000 1.039 547 D CA 0.651 54.666 54.000 0.024 0.000 0.866 547 D CB -0.134 40.736 40.800 0.116 0.000 0.913 547 D HN 0.579 nan 8.370 nan 0.000 0.523 548 S N -0.053 115.792 115.700 0.241 0.000 2.383 548 S HA -0.148 4.323 4.470 0.000 0.000 0.229 548 S C 2.219 177.025 174.600 0.344 0.000 1.030 548 S CA 1.237 59.659 58.200 0.371 0.000 1.002 548 S CB -0.871 62.612 63.200 0.471 0.000 0.829 548 S HN 0.276 nan 8.310 nan 0.000 0.467 549 G N 1.629 110.600 108.800 0.284 0.000 2.422 549 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 549 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 549 G C 1.459 176.246 174.900 -0.189 0.000 1.140 549 G CA 0.969 46.042 45.100 -0.045 0.000 0.775 549 G HN 0.370 nan 8.290 nan 0.000 0.545 550 M N -0.120 119.364 119.600 -0.193 0.000 2.132 550 M HA 0.136 4.616 4.480 0.000 0.000 0.263 550 M C 2.323 178.317 176.300 -0.510 0.000 1.065 550 M CA 0.847 55.909 55.300 -0.397 0.000 1.122 550 M CB -1.147 31.202 32.600 -0.418 0.000 1.365 550 M HN 0.250 nan 8.290 nan 0.000 0.411 551 F N 0.846 120.586 119.950 -0.349 0.000 2.146 551 F HA -0.146 4.381 4.527 0.000 0.000 0.298 551 F C 2.591 178.026 175.800 -0.610 0.000 1.096 551 F CA 1.538 59.159 58.000 -0.632 0.000 1.275 551 F CB -1.178 37.464 39.000 -0.597 0.000 1.008 551 F HN 0.171 nan 8.300 nan 0.000 0.480 552 T N -0.883 113.660 114.554 -0.019 0.000 2.684 552 T HA -0.230 4.120 4.350 0.000 0.000 0.267 552 T C 2.140 176.831 174.700 -0.015 0.000 1.036 552 T CA 1.590 63.748 62.100 0.096 0.000 1.148 552 T CB -0.969 67.976 68.868 0.129 0.000 0.863 552 T HN 0.334 nan 8.240 nan 0.000 0.436 553 C N 1.503 120.688 119.300 -0.191 0.000 2.436 553 C HA -0.018 4.442 4.460 0.000 0.000 0.277 553 C C 2.798 177.697 174.990 -0.151 0.000 1.241 553 C CA 0.371 59.270 59.018 -0.200 0.000 1.721 553 C CB -0.670 26.694 27.740 -0.626 0.000 2.043 553 C HN 0.448 nan 8.230 nan 0.000 0.472 554 K N 0.467 120.595 120.400 -0.453 0.000 2.057 554 K HA -0.104 4.217 4.320 0.000 0.000 0.207 554 K C 1.653 178.208 176.600 -0.075 0.000 1.049 554 K CA 1.599 57.538 56.287 -0.581 0.000 0.931 554 K CB -0.986 30.598 32.500 -1.527 0.000 0.714 554 K HN 0.701 nan 8.250 nan 0.000 0.440 555 Y N 0.970 121.322 120.300 0.086 0.000 2.165 555 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 555 Y C 2.478 178.472 175.900 0.156 0.000 1.155 555 Y CA 0.653 58.875 58.100 0.203 0.000 1.164 555 Y CB -0.233 38.319 38.460 0.153 0.000 0.978 555 Y HN 0.111 nan 8.280 nan 0.000 0.513 556 A N 0.060 123.046 122.820 0.276 0.000 1.902 556 A HA -0.255 4.065 4.320 0.000 0.000 0.217 556 A C 1.789 179.471 177.584 0.163 0.000 1.181 556 A CA 2.012 54.161 52.037 0.187 0.000 0.623 556 A CB -0.819 18.264 19.000 0.139 0.000 0.818 556 A HN 0.474 nan 8.150 nan 0.000 0.443 557 D N -1.420 119.092 120.400 0.186 0.000 2.088 557 D HA -0.197 4.444 4.640 0.000 0.000 0.191 557 D C 1.746 178.170 176.300 0.206 0.000 0.992 557 D CA 1.706 55.793 54.000 0.146 0.000 0.831 557 D CB -0.384 40.522 40.800 0.177 0.000 0.973 557 D HN 0.428 nan 8.370 nan 0.000 0.447 558 Y N 0.733 121.090 120.300 0.095 0.000 2.070 558 Y HA -0.119 4.431 4.550 0.000 0.000 0.280 558 Y C 2.613 178.571 175.900 0.097 0.000 1.148 558 Y CA 0.946 59.124 58.100 0.129 0.000 1.125 558 Y CB -0.909 37.707 38.460 0.259 0.000 0.975 558 Y HN 0.075 nan 8.280 nan 0.000 0.492 559 I N -0.171 120.571 120.570 0.287 0.000 2.315 559 I HA -0.356 3.814 4.170 0.000 0.000 0.251 559 I C 2.281 178.468 176.117 0.116 0.000 1.125 559 I CA 1.906 63.308 61.300 0.170 0.000 1.392 559 I CB -0.602 37.485 38.000 0.145 0.000 1.065 559 I HN 0.255 nan 8.210 nan 0.000 0.424 560 S N 0.111 115.862 115.700 0.086 0.000 2.561 560 S HA -0.017 4.453 4.470 0.000 0.000 0.225 560 S C 1.873 176.496 174.600 0.038 0.000 0.977 560 S CA 0.327 58.552 58.200 0.041 0.000 0.926 560 S CB -0.131 63.058 63.200 -0.019 0.000 0.769 560 S HN 0.426 nan 8.310 nan 0.000 0.533 561 R N 0.191 120.709 120.500 0.031 0.000 2.307 561 R HA 0.223 4.564 4.340 0.000 0.000 0.200 561 R C -0.098 176.310 176.300 0.181 0.000 0.893 561 R CA 0.522 56.673 56.100 0.086 0.000 1.042 561 R CB 0.318 30.543 30.300 -0.126 0.000 1.059 561 R HN 0.187 nan 8.270 nan 0.000 0.530 562 D N -0.294 120.179 120.400 0.122 0.000 2.876 562 D HA -0.177 4.463 4.640 0.000 0.000 0.196 562 D C -0.368 175.988 176.300 0.094 0.000 1.014 562 D CA 0.994 55.057 54.000 0.105 0.000 1.012 562 D CB -0.635 40.224 40.800 0.098 0.000 1.080 562 D HN 0.192 nan 8.370 nan 0.000 0.438 563 K N 2.030 122.479 120.400 0.081 0.000 2.349 563 K HA 0.207 4.527 4.320 0.000 0.000 0.289 563 K C -2.315 174.395 176.600 0.183 0.000 1.064 563 K CA -1.060 55.259 56.287 0.053 0.000 0.947 563 K CB 0.985 33.393 32.500 -0.153 0.000 1.007 563 K HN -0.077 nan 8.250 nan 0.000 0.478 564 P HA -0.037 nan 4.420 nan 0.000 0.268 564 P C -0.239 177.211 177.300 0.251 0.000 1.204 564 P CA 0.182 63.381 63.100 0.165 0.000 0.768 564 P CB 0.441 32.197 31.700 0.094 0.000 0.842 565 I N 3.331 123.969 120.570 0.113 0.000 2.705 565 I HA -0.076 4.094 4.170 0.000 0.000 0.291 565 I C 1.890 177.846 176.117 -0.268 0.000 1.146 565 I CA 0.468 61.664 61.300 -0.174 0.000 1.383 565 I CB -0.605 37.209 38.000 -0.310 0.000 1.454 565 I HN 0.477 nan 8.210 nan 0.000 0.581 566 T N 2.772 117.232 114.554 -0.156 0.000 3.037 566 T HA 0.081 4.431 4.350 0.000 0.000 0.252 566 T C 0.654 175.290 174.700 -0.107 0.000 1.073 566 T CA -0.342 61.728 62.100 -0.050 0.000 1.091 566 T CB -0.079 68.881 68.868 0.154 0.000 0.935 566 T HN 0.331 nan 8.240 nan 0.000 0.488 567 F N 3.678 123.636 119.950 0.012 0.000 2.485 567 F HA 0.598 5.126 4.527 0.000 0.000 0.327 567 F C 0.377 176.178 175.800 0.001 0.000 1.203 567 F CA -0.808 57.209 58.000 0.027 0.000 1.295 567 F CB -0.230 38.814 39.000 0.075 0.000 1.191 567 F HN 0.208 nan 8.300 nan 0.000 0.588 568 T N -1.296 113.374 114.554 0.194 0.000 2.831 568 T HA 0.347 4.698 4.350 0.000 0.000 0.287 568 T C 0.285 174.973 174.700 -0.020 0.000 1.070 568 T CA -0.710 61.382 62.100 -0.014 0.000 1.010 568 T CB 1.440 70.067 68.868 -0.402 0.000 1.264 568 T HN 0.644 nan 8.240 nan 0.000 0.532 569 Q N -0.276 119.478 119.800 -0.076 0.000 2.291 569 Q HA -0.074 4.266 4.340 0.000 0.000 0.206 569 Q C 1.757 177.746 176.000 -0.018 0.000 0.976 569 Q CA 1.469 57.297 55.803 0.042 0.000 0.875 569 Q CB -0.490 28.369 28.738 0.201 0.000 0.927 569 Q HN 0.654 nan 8.270 nan 0.000 0.450 570 H N 0.769 119.864 119.070 0.042 0.000 2.421 570 H HA -0.074 4.482 4.556 0.000 0.000 0.298 570 H C 1.197 176.458 175.328 -0.111 0.000 1.087 570 H CA 1.253 57.288 56.048 -0.021 0.000 1.330 570 H CB -0.190 29.565 29.762 -0.012 0.000 1.388 570 H HN 0.458 nan 8.280 nan 0.000 0.526 571 Q N -0.211 119.528 119.800 -0.101 0.000 2.444 571 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 571 Q C 1.717 177.436 176.000 -0.469 0.000 0.948 571 Q CA -0.040 55.518 55.803 -0.408 0.000 0.946 571 Q CB 0.214 28.578 28.738 -0.622 0.000 1.027 571 Q HN 0.229 nan 8.270 nan 0.000 0.513 572 M N 0.454 119.932 119.600 -0.203 0.000 2.099 572 M HA -0.048 4.432 4.480 0.000 0.000 0.262 572 M C -0.766 175.437 176.300 -0.160 0.000 1.067 572 M CA 1.279 56.485 55.300 -0.157 0.000 1.124 572 M CB -1.865 30.623 32.600 -0.188 0.000 1.353 572 M HN 0.022 nan 8.290 nan 0.000 0.410 573 P HA -0.141 nan 4.420 nan 0.000 0.216 573 P C 1.941 179.143 177.300 -0.163 0.000 1.150 573 P CA 0.938 63.932 63.100 -0.176 0.000 0.837 573 P CB -0.153 31.443 31.700 -0.173 0.000 0.786 574 L N -1.658 119.436 121.223 -0.214 0.000 2.044 574 L HA -0.082 4.258 4.340 0.000 0.000 0.205 574 L C 2.040 178.816 176.870 -0.157 0.000 1.075 574 L CA 1.993 56.704 54.840 -0.215 0.000 0.747 574 L CB -1.267 40.614 42.059 -0.298 0.000 0.903 574 L HN -0.093 nan 8.230 nan 0.000 0.435 575 F N 1.073 120.918 119.950 -0.176 0.000 2.192 575 F HA -0.214 4.313 4.527 0.000 0.000 0.301 575 F C 2.817 178.496 175.800 -0.203 0.000 1.079 575 F CA 1.218 59.089 58.000 -0.216 0.000 1.303 575 F CB -0.675 38.121 39.000 -0.340 0.000 1.024 575 F HN 0.161 nan 8.300 nan 0.000 0.494 576 R N 0.105 120.594 120.500 -0.018 0.000 2.066 576 R HA -0.113 4.227 4.340 0.000 0.000 0.232 576 R C 2.180 178.456 176.300 -0.040 0.000 1.131 576 R CA 1.269 57.324 56.100 -0.074 0.000 0.955 576 R CB -0.324 29.909 30.300 -0.112 0.000 0.851 576 R HN 0.243 nan 8.270 nan 0.000 0.432 577 K N 0.753 121.133 120.400 -0.034 0.000 2.057 577 K HA -0.129 4.191 4.320 0.000 0.000 0.207 577 K C 2.095 178.732 176.600 0.062 0.000 1.049 577 K CA 1.129 57.415 56.287 -0.001 0.000 0.931 577 K CB -0.061 32.423 32.500 -0.025 0.000 0.714 577 K HN 0.078 nan 8.250 nan 0.000 0.440 578 K N 0.805 121.240 120.400 0.059 0.000 2.063 578 K HA -0.129 4.191 4.320 0.000 0.000 0.208 578 K C 2.168 178.880 176.600 0.188 0.000 1.048 578 K CA 1.438 57.796 56.287 0.118 0.000 0.928 578 K CB -0.056 32.519 32.500 0.124 0.000 0.713 578 K HN 0.137 nan 8.250 nan 0.000 0.442 579 M N 0.755 120.415 119.600 0.100 0.000 2.229 579 M HA -0.132 4.348 4.480 0.000 0.000 0.264 579 M C 2.007 178.366 176.300 0.100 0.000 1.063 579 M CA 1.253 56.600 55.300 0.079 0.000 1.114 579 M CB 0.077 32.608 32.600 -0.116 0.000 1.387 579 M HN 0.106 nan 8.290 nan 0.000 0.420 580 V N -1.015 118.941 119.914 0.071 0.000 2.427 580 V HA -0.241 3.879 4.120 0.000 0.000 0.248 580 V C 1.783 177.939 176.094 0.103 0.000 1.051 580 V CA 1.875 64.201 62.300 0.042 0.000 1.048 580 V CB -1.080 30.744 31.823 0.003 0.000 0.666 580 V HN 0.807 nan 8.190 nan 0.000 0.456 581 W N 1.506 122.829 121.300 0.037 0.000 2.379 581 W HA -0.078 4.582 4.660 0.000 0.000 0.307 581 W C 2.376 178.985 176.519 0.151 0.000 1.200 581 W CA 2.040 59.450 57.345 0.109 0.000 1.297 581 W CB -0.055 29.470 29.460 0.108 0.000 1.140 581 W HN 0.339 nan 8.180 nan 0.000 0.507 582 E N 0.121 120.615 120.200 0.490 0.000 2.209 582 E HA -0.253 4.097 4.350 0.000 0.000 0.196 582 E C 1.997 178.685 176.600 0.145 0.000 0.993 582 E CA 1.701 58.312 56.400 0.351 0.000 0.819 582 E CB -0.429 29.504 29.700 0.389 0.000 0.745 582 E HN 0.433 nan 8.360 nan 0.000 0.477 583 I N 0.562 121.186 120.570 0.090 0.000 2.480 583 I HA -0.186 3.984 4.170 0.000 0.000 0.251 583 I C 2.214 178.216 176.117 -0.191 0.000 1.124 583 I CA 0.537 61.849 61.300 0.020 0.000 1.444 583 I CB -0.074 37.860 38.000 -0.110 0.000 1.098 583 I HN 0.069 nan 8.210 nan 0.000 0.428 584 L N 0.175 121.216 121.223 -0.302 0.000 2.042 584 L HA -0.238 4.102 4.340 0.000 0.000 0.210 584 L C 2.209 178.654 176.870 -0.708 0.000 1.076 584 L CA 1.374 55.909 54.840 -0.508 0.000 0.749 584 L CB -0.688 41.019 42.059 -0.586 0.000 0.893 584 L HN 0.396 nan 8.230 nan 0.000 0.432 585 H N -0.281 118.480 119.070 -0.514 0.000 2.551 585 H HA 0.114 4.671 4.556 0.000 0.000 0.271 585 H C 0.329 175.509 175.328 -0.247 0.000 0.984 585 H CA 0.018 55.760 56.048 -0.511 0.000 1.164 585 H CB 0.386 29.545 29.762 -1.005 0.000 1.437 585 H HN 0.390 nan 8.280 nan 0.000 0.550 586 Q N 0.570 120.351 119.800 -0.032 0.000 2.453 586 Q HA -0.241 4.099 4.340 0.000 0.000 0.294 586 Q C -0.344 175.703 176.000 0.078 0.000 1.295 586 Q CA 0.621 56.493 55.803 0.114 0.000 0.853 586 Q CB -1.225 27.555 28.738 0.070 0.000 1.193 586 Q HN 0.386 nan 8.270 nan 0.000 0.461 587 Q N 0.145 120.003 119.800 0.096 0.000 2.295 587 Q HA 0.563 4.903 4.340 0.000 0.000 0.268 587 Q C -1.737 174.407 176.000 0.240 0.000 1.010 587 Q CA -0.485 55.402 55.803 0.141 0.000 0.856 587 Q CB 1.462 30.294 28.738 0.155 0.000 1.349 587 Q HN 0.289 nan 8.270 nan 0.000 0.412 588 L N 4.217 125.540 121.223 0.165 0.000 2.357 588 L HA 0.524 4.865 4.340 0.000 0.000 0.273 588 L C -0.001 176.972 176.870 0.171 0.000 1.080 588 L CA -0.722 54.220 54.840 0.169 0.000 0.803 588 L CB 0.718 42.803 42.059 0.044 0.000 1.174 588 L HN 0.609 nan 8.230 nan 0.000 0.443 589 L N 0.000 121.319 121.223 0.161 0.000 2.949 589 L HA 0.000 4.340 4.340 0.000 0.000 0.249 589 L CA 0.000 54.884 54.840 0.073 0.000 0.813 589 L CB 0.000 42.060 42.059 0.001 0.000 0.961 589 L HN 0.000 nan 8.230 nan 0.000 0.502