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 2r7g_1_C DATA FIRST_RESID 380 DATA SEQUENCE NTIQQLMMIL NSASDQPSEN LISYFNNCTV NPKESILKRV KDIGYIFKEK DATA SEQUENCE FAKAVGQGCV EIGSQRYKLG VRLYYRVMES MLKSEEERLS IQNFSKLLND DATA SEQUENCE NIFHMSLLAC ALEVVMATYS RSTXXXXXXG TDLSFPWILN VLNLKAFDFY DATA SEQUENCE KVIESFIKAE GNLTREMIKH LERCEHRIME SLAWLSDSPL FDLIKQSKDR DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKSTSLSL FYKKVYRLAY LRLNTLCERL LSEHPELEHI DATA SEQUENCE IWTLFQHTLQ NEYELMRDRH LDQIMMCSMY GICKVKNIDL KFKIIVTAYK DATA SEQUENCE DLPHAVQETF KRVLIKEEEY DSIIVFYNSV FMQRLKTNIL QYASTRPPTL DATA SEQUENCE SPIPHI 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 380 N HA 0.000 nan 4.740 nan 0.000 0.220 380 N C 0.000 175.507 175.510 -0.004 0.000 1.280 380 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 380 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 381 T N -2.287 112.262 114.554 -0.008 0.000 2.930 381 T HA 0.573 4.927 4.350 0.007 0.000 0.290 381 T C 1.873 176.562 174.700 -0.018 0.000 1.052 381 T CA -0.928 61.165 62.100 -0.012 0.000 1.017 381 T CB 1.046 69.907 68.868 -0.013 0.000 1.137 381 T HN 0.473 nan 8.240 nan 0.000 0.511 382 I N -0.630 119.923 120.570 -0.027 0.000 2.118 382 I HA -0.227 3.947 4.170 0.007 0.000 0.241 382 I C 2.552 178.643 176.117 -0.044 0.000 1.070 382 I CA 1.623 62.896 61.300 -0.045 0.000 1.327 382 I CB -0.771 37.188 38.000 -0.068 0.000 1.034 382 I HN 0.786 nan 8.210 nan 0.000 0.405 383 Q N 0.861 120.640 119.800 -0.035 0.000 2.096 383 Q HA -0.281 4.064 4.340 0.007 0.000 0.204 383 Q C 2.384 178.372 176.000 -0.019 0.000 0.982 383 Q CA 2.139 57.926 55.803 -0.027 0.000 0.850 383 Q CB -0.105 28.621 28.738 -0.019 0.000 0.901 383 Q HN 0.650 nan 8.270 nan 0.000 0.422 384 Q N 0.029 119.820 119.800 -0.016 0.000 2.061 384 Q HA -0.173 4.172 4.340 0.007 0.000 0.204 384 Q C 2.170 178.163 176.000 -0.012 0.000 0.984 384 Q CA 1.498 57.294 55.803 -0.012 0.000 0.846 384 Q CB -0.194 28.537 28.738 -0.011 0.000 0.902 384 Q HN 0.444 nan 8.270 nan 0.000 0.421 385 L N -0.045 121.170 121.223 -0.013 0.000 2.017 385 L HA -0.176 4.168 4.340 0.007 0.000 0.208 385 L C 2.045 178.911 176.870 -0.008 0.000 1.073 385 L CA 1.181 56.015 54.840 -0.009 0.000 0.745 385 L CB -0.126 41.931 42.059 -0.005 0.000 0.894 385 L HN 0.418 nan 8.230 nan 0.000 0.432 386 M N -1.375 118.215 119.600 -0.017 0.000 2.254 386 M HA -0.209 4.275 4.480 0.007 0.000 0.265 386 M C 2.132 178.432 176.300 0.000 0.000 1.066 386 M CA 1.450 56.743 55.300 -0.013 0.000 1.123 386 M CB -0.949 31.629 32.600 -0.036 0.000 1.388 386 M HN 0.294 nan 8.290 nan 0.000 0.425 387 M N 0.667 120.265 119.600 -0.003 0.000 2.086 387 M HA -0.131 4.353 4.480 0.007 0.000 0.261 387 M C 1.860 178.161 176.300 0.001 0.000 1.067 387 M CA 1.394 56.695 55.300 0.001 0.000 1.116 387 M CB -0.293 32.306 32.600 -0.002 0.000 1.348 387 M HN 0.042 nan 8.290 nan 0.000 0.407 388 I N 0.046 120.615 120.570 -0.002 0.000 2.118 388 I HA -0.326 3.848 4.170 0.007 0.000 0.241 388 I C 2.293 178.412 176.117 0.003 0.000 1.070 388 I CA 1.781 63.079 61.300 -0.003 0.000 1.327 388 I CB -1.505 36.490 38.000 -0.009 0.000 1.034 388 I HN 0.370 nan 8.210 nan 0.000 0.405 389 L N 0.017 121.245 121.223 0.008 0.000 2.093 389 L HA -0.196 4.148 4.340 0.007 0.000 0.208 389 L C 2.020 178.901 176.870 0.019 0.000 1.085 389 L CA 1.376 56.226 54.840 0.016 0.000 0.755 389 L CB -0.757 41.315 42.059 0.023 0.000 0.904 389 L HN 0.271 nan 8.230 nan 0.000 0.435 390 N N -0.744 117.967 118.700 0.019 0.000 2.381 390 N HA -0.120 4.624 4.740 0.007 0.000 0.182 390 N C 1.695 177.213 175.510 0.014 0.000 1.025 390 N CA 0.958 54.020 53.050 0.020 0.000 0.888 390 N CB 0.103 38.604 38.487 0.022 0.000 0.965 390 N HN 0.094 nan 8.380 nan 0.000 0.438 391 S N -0.502 115.203 115.700 0.009 0.000 2.524 391 S HA 0.308 4.782 4.470 0.007 0.000 0.216 391 S C 0.612 175.215 174.600 0.004 0.000 0.987 391 S CA -0.346 57.857 58.200 0.005 0.000 0.909 391 S CB 0.226 63.427 63.200 0.001 0.000 0.781 391 S HN 0.399 nan 8.310 nan 0.000 0.521 392 A N 1.506 124.332 122.820 0.009 0.000 2.332 392 A HA 0.575 4.900 4.320 0.007 0.000 0.258 392 A C 0.479 178.074 177.584 0.017 0.000 1.087 392 A CA -0.267 51.777 52.037 0.012 0.000 0.802 392 A CB 0.325 19.339 19.000 0.023 0.000 1.042 392 A HN 0.235 nan 8.150 nan 0.000 0.489 393 S N -0.606 115.101 115.700 0.012 0.000 2.580 393 S HA 0.153 4.627 4.470 0.007 0.000 0.274 393 S C 0.493 175.120 174.600 0.045 0.000 1.329 393 S CA -0.522 57.682 58.200 0.008 0.000 1.036 393 S CB 0.341 63.524 63.200 -0.029 0.000 0.919 393 S HN 0.604 nan 8.310 nan 0.000 0.515 394 D N 1.675 122.104 120.400 0.048 0.000 2.317 394 D HA 0.052 4.697 4.640 0.007 0.000 0.211 394 D C 0.377 176.748 176.300 0.118 0.000 0.966 394 D CA 0.919 54.979 54.000 0.101 0.000 0.876 394 D CB 0.269 41.111 40.800 0.071 0.000 0.927 394 D HN 0.461 nan 8.370 nan 0.000 0.519 395 Q N 0.273 120.056 119.800 -0.029 0.000 2.297 395 Q HA 0.386 4.730 4.340 0.007 0.000 0.268 395 Q C -2.388 173.329 176.000 -0.471 0.000 1.045 395 Q CA -2.024 53.672 55.803 -0.178 0.000 0.861 395 Q CB 1.460 30.142 28.738 -0.093 0.000 1.344 395 Q HN -0.058 nan 8.270 nan 0.000 0.452 396 P HA -0.007 nan 4.420 nan 0.000 0.269 396 P C -0.320 176.775 177.300 -0.341 0.000 1.209 396 P CA 0.072 62.776 63.100 -0.660 0.000 0.776 396 P CB 0.459 31.906 31.700 -0.422 0.000 0.876 397 S N 0.877 116.407 115.700 -0.284 0.000 2.608 397 S HA 0.089 4.564 4.470 0.007 0.000 0.261 397 S C 1.177 175.649 174.600 -0.213 0.000 1.314 397 S CA -0.362 57.719 58.200 -0.198 0.000 0.992 397 S CB 0.346 63.451 63.200 -0.157 0.000 0.935 397 S HN 0.454 nan 8.310 nan 0.000 0.564 398 E N 1.093 121.193 120.200 -0.167 0.000 2.097 398 E HA -0.234 4.121 4.350 0.007 0.000 0.196 398 E C 1.924 178.388 176.600 -0.227 0.000 1.000 398 E CA 1.676 57.976 56.400 -0.167 0.000 0.804 398 E CB -0.421 29.204 29.700 -0.125 0.000 0.740 398 E HN 0.732 nan 8.360 nan 0.000 0.454 399 N N 0.323 118.880 118.700 -0.239 0.000 2.084 399 N HA -0.145 4.599 4.740 0.007 0.000 0.190 399 N C 1.982 177.229 175.510 -0.439 0.000 1.030 399 N CA 0.580 53.431 53.050 -0.332 0.000 0.849 399 N CB -0.022 38.319 38.487 -0.244 0.000 1.012 399 N HN 0.083 nan 8.380 nan 0.000 0.423 400 L N 1.086 122.099 121.223 -0.351 0.000 2.017 400 L HA -0.144 4.200 4.340 0.007 0.000 0.208 400 L C 2.166 178.489 176.870 -0.913 0.000 1.073 400 L CA 1.053 55.599 54.840 -0.491 0.000 0.745 400 L CB -0.327 41.429 42.059 -0.505 0.000 0.894 400 L HN 0.240 nan 8.230 nan 0.000 0.432 401 I N -0.884 119.291 120.570 -0.658 0.000 2.264 401 I HA -0.319 3.855 4.170 0.007 0.000 0.248 401 I C 2.560 178.546 176.117 -0.218 0.000 1.111 401 I CA 1.144 62.196 61.300 -0.413 0.000 1.382 401 I CB -0.230 37.670 38.000 -0.166 0.000 1.060 401 I HN 0.214 nan 8.210 nan 0.000 0.418 402 S N -0.101 115.446 115.700 -0.255 0.000 2.368 402 S HA -0.193 4.281 4.470 0.007 0.000 0.225 402 S C 1.938 176.493 174.600 -0.075 0.000 1.030 402 S CA 1.284 59.374 58.200 -0.183 0.000 0.999 402 S CB -0.398 62.634 63.200 -0.280 0.000 0.844 402 S HN 0.325 nan 8.310 nan 0.000 0.459 403 Y N 1.052 121.324 120.300 -0.048 0.000 2.165 403 Y HA -0.108 4.446 4.550 0.006 0.000 0.286 403 Y C 2.151 178.220 175.900 0.281 0.000 1.155 403 Y CA 0.424 58.600 58.100 0.128 0.000 1.164 403 Y CB -0.954 37.572 38.460 0.111 0.000 0.978 403 Y HN 0.201 nan 8.280 nan 0.000 0.513 404 F N 0.090 120.194 119.950 0.258 0.000 2.102 404 F HA -0.209 4.324 4.527 0.010 0.000 0.298 404 F C 2.088 177.967 175.800 0.131 0.000 1.105 404 F CA 1.032 59.139 58.000 0.178 0.000 1.239 404 F CB -1.402 37.672 39.000 0.124 0.000 0.991 404 F HN 0.095 nan 8.300 nan 0.000 0.474 405 N N 0.339 119.208 118.700 0.283 0.000 2.381 405 N HA -0.135 4.609 4.740 0.007 0.000 0.182 405 N C 1.099 176.687 175.510 0.131 0.000 1.025 405 N CA 0.768 53.916 53.050 0.164 0.000 0.888 405 N CB -0.813 37.731 38.487 0.095 0.000 0.965 405 N HN 0.478 nan 8.380 nan 0.000 0.438 406 N N -0.576 118.217 118.700 0.156 0.000 2.461 406 N HA 0.056 4.801 4.740 0.007 0.000 0.188 406 N C -0.276 175.305 175.510 0.119 0.000 1.134 406 N CA -0.170 52.950 53.050 0.118 0.000 0.878 406 N CB 0.321 38.881 38.487 0.121 0.000 0.972 406 N HN 0.058 nan 8.380 nan 0.000 0.456 407 C N 0.293 119.692 119.300 0.164 0.000 2.601 407 C HA 0.085 4.549 4.460 0.007 0.000 0.409 407 C C 2.217 177.260 174.990 0.088 0.000 1.293 407 C CA -0.394 58.708 59.018 0.139 0.000 2.101 407 C CB 0.998 28.845 27.740 0.179 0.000 2.639 407 C HN 0.404 nan 8.230 nan 0.000 0.592 408 T N 1.734 116.325 114.554 0.063 0.000 2.699 408 T HA -0.106 4.248 4.350 0.007 0.000 0.268 408 T C 0.625 175.353 174.700 0.048 0.000 1.036 408 T CA 1.323 63.450 62.100 0.045 0.000 1.147 408 T CB -0.008 68.880 68.868 0.032 0.000 0.862 408 T HN 0.565 nan 8.240 nan 0.000 0.446 409 V N 2.817 122.764 119.914 0.056 0.000 2.357 409 V HA 0.317 4.441 4.120 0.007 0.000 0.284 409 V C -0.014 176.115 176.094 0.058 0.000 1.018 409 V CA -1.316 61.014 62.300 0.049 0.000 0.841 409 V CB 1.529 33.377 31.823 0.042 0.000 0.991 409 V HN 0.294 nan 8.190 nan 0.000 0.437 410 N N 7.551 126.283 118.700 0.053 0.000 2.431 410 N HA 0.177 4.922 4.740 0.007 0.000 0.265 410 N C -1.529 173.986 175.510 0.009 0.000 1.184 410 N CA -1.140 51.946 53.050 0.060 0.000 0.943 410 N CB 1.868 40.394 38.487 0.065 0.000 1.080 410 N HN 0.403 nan 8.380 nan 0.000 0.477 411 P HA 0.058 nan 4.420 nan 0.000 0.255 411 P C 0.970 178.082 177.300 -0.313 0.000 1.248 411 P CA 0.241 63.243 63.100 -0.163 0.000 0.807 411 P CB 0.563 32.153 31.700 -0.184 0.000 1.150 412 K N 1.074 121.330 120.400 -0.241 0.000 2.009 412 K HA -0.168 4.156 4.320 0.007 0.000 0.210 412 K C 1.902 178.443 176.600 -0.099 0.000 1.049 412 K CA 1.402 57.571 56.287 -0.196 0.000 0.929 412 K CB -0.062 32.509 32.500 0.118 0.000 0.714 412 K HN -0.106 nan 8.250 nan 0.000 0.440 413 E N 0.484 120.659 120.200 -0.041 0.000 2.077 413 E HA -0.121 4.233 4.350 0.007 0.000 0.193 413 E C 2.180 178.762 176.600 -0.030 0.000 0.989 413 E CA 1.015 57.408 56.400 -0.011 0.000 0.800 413 E CB -0.285 29.419 29.700 0.007 0.000 0.746 413 E HN 0.251 nan 8.360 nan 0.000 0.452 414 S N 1.036 116.698 115.700 -0.063 0.000 2.365 414 S HA -0.146 4.328 4.470 0.007 0.000 0.225 414 S C 2.139 176.673 174.600 -0.109 0.000 1.039 414 S CA 1.007 59.163 58.200 -0.073 0.000 1.033 414 S CB -0.263 62.887 63.200 -0.083 0.000 0.887 414 S HN 0.217 nan 8.310 nan 0.000 0.447 415 I N 1.154 121.608 120.570 -0.192 0.000 2.179 415 I HA -0.183 3.991 4.170 0.007 0.000 0.242 415 I C 2.044 178.171 176.117 0.016 0.000 1.088 415 I CA 1.117 62.298 61.300 -0.198 0.000 1.357 415 I CB -0.377 37.422 38.000 -0.335 0.000 1.051 415 I HN 0.233 nan 8.210 nan 0.000 0.409 416 L N 0.323 121.580 121.223 0.057 0.000 2.056 416 L HA -0.200 4.144 4.340 0.007 0.000 0.207 416 L C 2.493 179.416 176.870 0.089 0.000 1.078 416 L CA 1.474 56.389 54.840 0.125 0.000 0.749 416 L CB -0.571 41.553 42.059 0.107 0.000 0.901 416 L HN 0.170 nan 8.230 nan 0.000 0.433 417 K N -0.274 120.156 120.400 0.050 0.000 2.103 417 K HA -0.150 4.174 4.320 0.007 0.000 0.204 417 K C 2.253 178.886 176.600 0.054 0.000 1.052 417 K CA 0.828 57.148 56.287 0.054 0.000 0.945 417 K CB -0.127 32.397 32.500 0.039 0.000 0.722 417 K HN 0.161 nan 8.250 nan 0.000 0.443 418 R N 1.141 121.655 120.500 0.023 0.000 2.083 418 R HA -0.136 4.208 4.340 0.007 0.000 0.237 418 R C 2.075 178.391 176.300 0.027 0.000 1.137 418 R CA 1.312 57.419 56.100 0.012 0.000 0.951 418 R CB -0.289 29.992 30.300 -0.031 0.000 0.851 418 R HN -0.027 nan 8.270 nan 0.000 0.434 419 V N 1.494 121.427 119.914 0.032 0.000 2.332 419 V HA -0.287 3.837 4.120 0.007 0.000 0.248 419 V C 2.471 178.650 176.094 0.142 0.000 1.055 419 V CA 2.236 64.575 62.300 0.067 0.000 1.038 419 V CB -0.510 31.360 31.823 0.077 0.000 0.651 419 V HN 0.415 nan 8.190 nan 0.000 0.450 420 K N -0.322 120.139 120.400 0.100 0.000 2.025 420 K HA -0.198 4.126 4.320 0.007 0.000 0.207 420 K C 1.893 178.519 176.600 0.043 0.000 1.049 420 K CA 1.842 58.160 56.287 0.050 0.000 0.933 420 K CB -0.207 32.327 32.500 0.057 0.000 0.714 420 K HN 0.449 nan 8.250 nan 0.000 0.438 421 D N 0.714 121.201 120.400 0.146 0.000 2.097 421 D HA -0.150 4.494 4.640 0.007 0.000 0.195 421 D C 1.880 178.280 176.300 0.166 0.000 0.989 421 D CA 1.176 55.333 54.000 0.261 0.000 0.827 421 D CB -0.136 40.752 40.800 0.147 0.000 0.966 421 D HN 0.284 nan 8.370 nan 0.000 0.456 422 I N 0.910 121.516 120.570 0.060 0.000 2.394 422 I HA -0.126 4.048 4.170 0.007 0.000 0.251 422 I C 2.486 178.461 176.117 -0.237 0.000 1.136 422 I CA 0.951 62.251 61.300 -0.001 0.000 1.425 422 I CB -0.420 37.611 38.000 0.052 0.000 1.079 422 I HN 0.004 nan 8.210 nan 0.000 0.425 423 G N 0.459 108.985 108.800 -0.456 0.000 2.469 423 G HA2 -0.300 3.665 3.960 0.007 0.000 0.219 423 G HA3 -0.300 3.665 3.960 0.007 0.000 0.219 423 G C 1.438 176.095 174.900 -0.405 0.000 1.150 423 G CA 0.827 45.382 45.100 -0.909 0.000 0.763 423 G HN 0.262 nan 8.290 nan 0.000 0.561 424 Y N 0.365 120.557 120.300 -0.179 0.000 2.081 424 Y HA -0.131 4.423 4.550 0.007 0.000 0.280 424 Y C 2.772 178.623 175.900 -0.082 0.000 1.163 424 Y CA 1.273 59.317 58.100 -0.094 0.000 1.135 424 Y CB -0.451 37.974 38.460 -0.059 0.000 0.970 424 Y HN 0.123 nan 8.280 nan 0.000 0.498 425 I N -1.335 119.298 120.570 0.104 0.000 2.202 425 I HA -0.262 3.912 4.170 0.007 0.000 0.242 425 I C 2.213 178.331 176.117 0.002 0.000 1.091 425 I CA 1.110 62.430 61.300 0.034 0.000 1.368 425 I CB -1.040 36.966 38.000 0.011 0.000 1.058 425 I HN 0.129 nan 8.210 nan 0.000 0.410 426 F N 2.249 122.099 119.950 -0.166 0.000 2.102 426 F HA -0.265 4.266 4.527 0.006 0.000 0.298 426 F C 2.555 178.351 175.800 -0.006 0.000 1.105 426 F CA 2.092 60.020 58.000 -0.120 0.000 1.239 426 F CB -0.344 38.495 39.000 -0.268 0.000 0.991 426 F HN 0.089 nan 8.300 nan 0.000 0.474 427 K N -0.505 119.954 120.400 0.098 0.000 2.217 427 K HA -0.119 4.205 4.320 0.007 0.000 0.202 427 K C 1.612 178.254 176.600 0.071 0.000 1.051 427 K CA 1.499 57.849 56.287 0.104 0.000 0.952 427 K CB -0.381 32.157 32.500 0.063 0.000 0.736 427 K HN 0.200 nan 8.250 nan 0.000 0.453 428 E N 1.701 121.922 120.200 0.036 0.000 2.112 428 E HA -0.066 4.288 4.350 0.007 0.000 0.190 428 E C 1.738 178.347 176.600 0.014 0.000 0.979 428 E CA 1.083 57.504 56.400 0.034 0.000 0.814 428 E CB 0.058 29.777 29.700 0.031 0.000 0.762 428 E HN 0.435 nan 8.360 nan 0.000 0.460 429 K N -0.051 120.328 120.400 -0.036 0.000 2.155 429 K HA -0.050 4.274 4.320 0.007 0.000 0.203 429 K C 2.029 178.676 176.600 0.078 0.000 1.052 429 K CA 0.546 56.809 56.287 -0.039 0.000 0.948 429 K CB -0.182 32.217 32.500 -0.167 0.000 0.728 429 K HN 0.019 nan 8.250 nan 0.000 0.448 430 F N 1.874 121.738 119.950 -0.143 0.000 2.102 430 F HA -0.215 4.317 4.527 0.007 0.000 0.298 430 F C 2.217 177.988 175.800 -0.050 0.000 1.105 430 F CA 1.506 59.449 58.000 -0.094 0.000 1.239 430 F CB -0.217 38.624 39.000 -0.265 0.000 0.991 430 F HN -0.034 nan 8.300 nan 0.000 0.474 431 A N 0.210 123.123 122.820 0.156 0.000 1.933 431 A HA -0.196 4.128 4.320 0.007 0.000 0.218 431 A C 2.216 179.780 177.584 -0.034 0.000 1.175 431 A CA 1.761 53.834 52.037 0.060 0.000 0.628 431 A CB -0.685 18.372 19.000 0.094 0.000 0.814 431 A HN 0.454 nan 8.150 nan 0.000 0.444 432 K N -0.355 120.036 120.400 -0.015 0.000 2.063 432 K HA -0.120 4.205 4.320 0.007 0.000 0.208 432 K C 2.234 178.800 176.600 -0.056 0.000 1.048 432 K CA 1.267 57.539 56.287 -0.024 0.000 0.928 432 K CB -0.292 32.205 32.500 -0.004 0.000 0.713 432 K HN 0.464 nan 8.250 nan 0.000 0.442 433 A N 0.430 123.199 122.820 -0.085 0.000 1.930 433 A HA -0.043 4.281 4.320 0.007 0.000 0.215 433 A C 2.092 179.510 177.584 -0.277 0.000 1.176 433 A CA 1.124 53.071 52.037 -0.150 0.000 0.632 433 A CB 0.105 19.011 19.000 -0.157 0.000 0.819 433 A HN 0.090 nan 8.150 nan 0.000 0.445 434 V N -1.895 117.794 119.914 -0.376 0.000 3.570 434 V HA 0.481 4.606 4.120 0.007 0.000 0.257 434 V C 0.919 176.891 176.094 -0.204 0.000 1.272 434 V CA 0.740 62.811 62.300 -0.383 0.000 1.079 434 V CB -0.087 31.327 31.823 -0.681 0.000 0.829 434 V HN 1.055 nan 8.190 nan 0.000 0.454 435 G N -0.949 107.766 108.800 -0.142 0.000 2.379 435 G HA2 0.341 4.305 3.960 0.007 0.000 0.609 435 G HA3 0.341 4.305 3.960 0.007 0.000 0.609 435 G C 0.044 174.928 174.900 -0.026 0.000 1.484 435 G CA 0.400 45.458 45.100 -0.069 0.000 0.921 435 G HN 0.240 nan 8.290 nan 0.000 0.658 436 Q N -0.166 119.628 119.800 -0.010 0.000 2.170 436 Q HA 0.176 4.520 4.340 0.007 0.000 0.203 436 Q C 2.797 178.812 176.000 0.026 0.000 0.976 436 Q CA 2.684 58.494 55.803 0.010 0.000 0.858 436 Q CB -0.427 28.314 28.738 0.005 0.000 0.907 436 Q HN 2.387 nan 8.270 nan 0.000 0.433 437 G N -1.008 107.804 108.800 0.020 0.000 2.679 437 G HA2 -0.012 3.953 3.960 0.007 0.000 0.212 437 G HA3 -0.012 3.953 3.960 0.007 0.000 0.212 437 G C 1.246 176.176 174.900 0.050 0.000 1.137 437 G CA 1.000 46.117 45.100 0.028 0.000 0.787 437 G HN 0.631 nan 8.290 nan 0.000 0.534 438 C N 1.230 120.576 119.300 0.076 0.000 2.693 438 C HA 0.212 4.676 4.460 0.007 0.000 0.286 438 C C 2.730 177.848 174.990 0.213 0.000 1.277 438 C CA -0.254 58.856 59.018 0.154 0.000 1.705 438 C CB -1.008 26.847 27.740 0.192 0.000 1.879 438 C HN 0.406 nan 8.230 nan 0.000 0.607 439 V N 0.722 120.718 119.914 0.137 0.000 2.332 439 V HA -0.145 3.979 4.120 0.007 0.000 0.248 439 V C 2.339 178.468 176.094 0.058 0.000 1.055 439 V CA 2.853 65.222 62.300 0.116 0.000 1.038 439 V CB -1.475 30.392 31.823 0.073 0.000 0.651 439 V HN 0.540 nan 8.190 nan 0.000 0.450 440 E N 0.693 120.916 120.200 0.039 0.000 2.106 440 E HA -0.089 4.265 4.350 0.007 0.000 0.192 440 E C 2.051 178.636 176.600 -0.025 0.000 0.984 440 E CA 1.668 58.073 56.400 0.008 0.000 0.806 440 E CB -0.714 28.994 29.700 0.013 0.000 0.750 440 E HN 0.748 nan 8.360 nan 0.000 0.458 441 I N 0.743 121.303 120.570 -0.018 0.000 2.179 441 I HA -0.140 4.035 4.170 0.007 0.000 0.242 441 I C 2.949 178.886 176.117 -0.299 0.000 1.088 441 I CA 1.258 62.506 61.300 -0.086 0.000 1.357 441 I CB -0.457 37.545 38.000 0.004 0.000 1.051 441 I HN 0.419 nan 8.210 nan 0.000 0.409 442 G N -0.477 108.053 108.800 -0.450 0.000 2.442 442 G HA2 -0.314 3.650 3.960 0.007 0.000 0.219 442 G HA3 -0.314 3.650 3.960 0.007 0.000 0.219 442 G C 1.771 176.535 174.900 -0.226 0.000 1.141 442 G CA 1.113 45.655 45.100 -0.931 0.000 0.763 442 G HN 0.388 nan 8.290 nan 0.000 0.554 443 S N -0.440 115.211 115.700 -0.083 0.000 2.368 443 S HA -0.128 4.346 4.470 0.007 0.000 0.225 443 S C 2.468 177.071 174.600 0.004 0.000 1.030 443 S CA 1.685 59.890 58.200 0.007 0.000 0.999 443 S CB -0.230 62.969 63.200 -0.001 0.000 0.844 443 S HN 0.346 nan 8.310 nan 0.000 0.459 444 Q N 0.809 120.577 119.800 -0.052 0.000 2.123 444 Q HA 0.073 4.417 4.340 0.007 0.000 0.199 444 Q C 2.354 178.316 176.000 -0.064 0.000 0.966 444 Q CA 1.022 56.800 55.803 -0.042 0.000 0.845 444 Q CB -0.414 28.302 28.738 -0.037 0.000 0.907 444 Q HN 0.580 nan 8.270 nan 0.000 0.439 445 R N -0.543 119.873 120.500 -0.140 0.000 2.092 445 R HA -0.142 4.202 4.340 0.007 0.000 0.231 445 R C 2.163 178.379 176.300 -0.141 0.000 1.119 445 R CA 1.145 57.166 56.100 -0.131 0.000 0.970 445 R CB -0.395 29.742 30.300 -0.271 0.000 0.864 445 R HN 0.227 nan 8.270 nan 0.000 0.440 446 Y N 2.195 122.290 120.300 -0.342 0.000 2.128 446 Y HA -0.237 4.317 4.550 0.006 0.000 0.284 446 Y C 1.944 177.682 175.900 -0.270 0.000 1.154 446 Y CA 1.536 59.324 58.100 -0.521 0.000 1.149 446 Y CB -0.024 38.123 38.460 -0.521 0.000 0.976 446 Y HN -0.133 nan 8.280 nan 0.000 0.505 447 K N -0.083 120.213 120.400 -0.172 0.000 2.063 447 K HA -0.204 4.120 4.320 0.007 0.000 0.208 447 K C 2.077 178.584 176.600 -0.155 0.000 1.048 447 K CA 1.890 58.084 56.287 -0.156 0.000 0.928 447 K CB -0.426 32.056 32.500 -0.029 0.000 0.713 447 K HN 0.372 nan 8.250 nan 0.000 0.442 448 L N -0.097 121.066 121.223 -0.100 0.000 2.046 448 L HA -0.142 4.203 4.340 0.007 0.000 0.208 448 L C 2.563 179.387 176.870 -0.076 0.000 1.077 448 L CA 1.400 56.216 54.840 -0.040 0.000 0.747 448 L CB -0.862 41.221 42.059 0.040 0.000 0.896 448 L HN 0.369 nan 8.230 nan 0.000 0.432 449 G N -0.442 108.253 108.800 -0.175 0.000 2.418 449 G HA2 -0.186 3.778 3.960 0.007 0.000 0.217 449 G HA3 -0.186 3.778 3.960 0.007 0.000 0.217 449 G C 1.599 176.353 174.900 -0.243 0.000 1.158 449 G CA 0.832 45.813 45.100 -0.197 0.000 0.771 449 G HN 0.186 nan 8.290 nan 0.000 0.545 450 V N 0.660 120.317 119.914 -0.429 0.000 2.343 450 V HA -0.170 3.954 4.120 0.007 0.000 0.247 450 V C 2.933 178.987 176.094 -0.066 0.000 1.051 450 V CA 2.002 64.089 62.300 -0.355 0.000 1.036 450 V CB -0.468 31.089 31.823 -0.443 0.000 0.654 450 V HN 0.317 nan 8.190 nan 0.000 0.451 451 R N -0.570 119.925 120.500 -0.008 0.000 2.081 451 R HA -0.158 4.186 4.340 0.007 0.000 0.235 451 R C 2.224 178.572 176.300 0.080 0.000 1.131 451 R CA 1.481 57.638 56.100 0.094 0.000 0.960 451 R CB -0.535 29.797 30.300 0.054 0.000 0.856 451 R HN 0.367 nan 8.270 nan 0.000 0.436 452 L N 0.159 121.410 121.223 0.047 0.000 2.056 452 L HA -0.186 4.158 4.340 0.007 0.000 0.207 452 L C 2.123 179.030 176.870 0.061 0.000 1.078 452 L CA 1.634 56.507 54.840 0.054 0.000 0.749 452 L CB -0.798 41.324 42.059 0.106 0.000 0.901 452 L HN 0.141 nan 8.230 nan 0.000 0.433 453 Y N -0.790 119.462 120.300 -0.079 0.000 2.081 453 Y HA -0.367 4.187 4.550 0.006 0.000 0.280 453 Y C 2.316 178.153 175.900 -0.104 0.000 1.163 453 Y CA 2.244 60.264 58.100 -0.133 0.000 1.135 453 Y CB -0.837 37.450 38.460 -0.288 0.000 0.970 453 Y HN 0.278 nan 8.280 nan 0.000 0.498 454 Y N 0.429 120.647 120.300 -0.137 0.000 2.224 454 Y HA -0.191 4.363 4.550 0.006 0.000 0.289 454 Y C 2.874 178.675 175.900 -0.165 0.000 1.146 454 Y CA 1.707 59.678 58.100 -0.215 0.000 1.182 454 Y CB -0.925 37.502 38.460 -0.057 0.000 0.983 454 Y HN 0.142 nan 8.280 nan 0.000 0.524 455 R N -0.105 120.418 120.500 0.038 0.000 2.080 455 R HA -0.147 4.198 4.340 0.007 0.000 0.236 455 R C 2.071 178.303 176.300 -0.112 0.000 1.137 455 R CA 1.948 58.027 56.100 -0.036 0.000 0.943 455 R CB -0.540 29.732 30.300 -0.047 0.000 0.846 455 R HN 0.180 nan 8.270 nan 0.000 0.431 456 V N 1.082 120.883 119.914 -0.188 0.000 2.427 456 V HA -0.249 3.875 4.120 0.007 0.000 0.248 456 V C 2.427 178.400 176.094 -0.201 0.000 1.051 456 V CA 1.911 64.039 62.300 -0.287 0.000 1.048 456 V CB -0.439 31.062 31.823 -0.537 0.000 0.666 456 V HN 0.462 nan 8.190 nan 0.000 0.456 457 M N -0.074 119.410 119.600 -0.193 0.000 2.080 457 M HA -0.251 4.233 4.480 0.007 0.000 0.260 457 M C 2.275 178.521 176.300 -0.090 0.000 1.068 457 M CA 2.320 57.537 55.300 -0.138 0.000 1.109 457 M CB -0.193 32.294 32.600 -0.189 0.000 1.342 457 M HN 0.455 nan 8.290 nan 0.000 0.405 458 E N -0.879 119.288 120.200 -0.055 0.000 2.072 458 E HA -0.207 4.147 4.350 0.007 0.000 0.191 458 E C 1.927 178.509 176.600 -0.030 0.000 0.985 458 E CA 1.553 57.950 56.400 -0.005 0.000 0.801 458 E CB -0.092 29.616 29.700 0.013 0.000 0.750 458 E HN 0.517 nan 8.360 nan 0.000 0.452 459 S N -0.199 115.459 115.700 -0.070 0.000 2.359 459 S HA -0.185 4.290 4.470 0.007 0.000 0.224 459 S C 2.027 176.567 174.600 -0.099 0.000 1.035 459 S CA 1.504 59.656 58.200 -0.079 0.000 1.018 459 S CB -0.170 62.962 63.200 -0.114 0.000 0.876 459 S HN 0.300 nan 8.310 nan 0.000 0.448 460 M N 0.467 119.990 119.600 -0.130 0.000 2.117 460 M HA -0.046 4.438 4.480 0.007 0.000 0.262 460 M C 2.087 178.253 176.300 -0.224 0.000 1.065 460 M CA 1.382 56.597 55.300 -0.141 0.000 1.114 460 M CB -0.435 32.106 32.600 -0.100 0.000 1.361 460 M HN 0.346 nan 8.290 nan 0.000 0.408 461 L N -0.366 120.650 121.223 -0.345 0.000 2.056 461 L HA -0.212 4.133 4.340 0.007 0.000 0.207 461 L C 2.427 179.081 176.870 -0.359 0.000 1.078 461 L CA 1.260 55.693 54.840 -0.678 0.000 0.749 461 L CB -0.653 40.745 42.059 -1.102 0.000 0.901 461 L HN 0.255 nan 8.230 nan 0.000 0.433 462 K N -0.253 120.077 120.400 -0.115 0.000 2.032 462 K HA -0.160 4.165 4.320 0.007 0.000 0.209 462 K C 2.334 178.958 176.600 0.039 0.000 1.048 462 K CA 1.746 58.081 56.287 0.081 0.000 0.927 462 K CB -0.184 32.373 32.500 0.095 0.000 0.712 462 K HN 0.160 nan 8.250 nan 0.000 0.441 463 S N 0.942 116.631 115.700 -0.018 0.000 2.356 463 S HA -0.178 4.296 4.470 0.007 0.000 0.223 463 S C 1.920 176.524 174.600 0.006 0.000 1.032 463 S CA 1.446 59.638 58.200 -0.013 0.000 1.005 463 S CB -0.164 63.013 63.200 -0.039 0.000 0.867 463 S HN 0.310 nan 8.310 nan 0.000 0.449 464 E N 1.430 121.626 120.200 -0.007 0.000 2.077 464 E HA -0.161 4.194 4.350 0.007 0.000 0.193 464 E C 2.013 178.701 176.600 0.146 0.000 0.989 464 E CA 1.415 57.850 56.400 0.058 0.000 0.800 464 E CB -0.200 29.519 29.700 0.032 0.000 0.746 464 E HN 0.590 nan 8.360 nan 0.000 0.452 465 E N -0.162 120.172 120.200 0.225 0.000 2.077 465 E HA -0.277 4.077 4.350 0.007 0.000 0.193 465 E C 1.911 178.559 176.600 0.081 0.000 0.989 465 E CA 1.416 57.918 56.400 0.170 0.000 0.800 465 E CB -0.118 29.731 29.700 0.249 0.000 0.746 465 E HN 0.188 nan 8.360 nan 0.000 0.452 466 E N 0.974 121.219 120.200 0.075 0.000 2.051 466 E HA -0.190 4.164 4.350 0.007 0.000 0.192 466 E C 2.063 178.679 176.600 0.027 0.000 0.991 466 E CA 1.684 58.110 56.400 0.044 0.000 0.799 466 E CB -0.114 29.608 29.700 0.036 0.000 0.748 466 E HN 0.200 nan 8.360 nan 0.000 0.449 467 R N -0.453 120.062 120.500 0.026 0.000 2.092 467 R HA 0.026 4.370 4.340 0.007 0.000 0.231 467 R C 2.250 178.557 176.300 0.012 0.000 1.119 467 R CA 1.419 57.528 56.100 0.016 0.000 0.970 467 R CB -0.201 30.106 30.300 0.013 0.000 0.864 467 R HN 0.264 nan 8.270 nan 0.000 0.440 468 L N 0.225 121.456 121.223 0.014 0.000 2.585 468 L HA 0.112 4.456 4.340 0.007 0.000 0.226 468 L C 0.894 177.756 176.870 -0.013 0.000 1.113 468 L CA 0.283 55.122 54.840 -0.001 0.000 0.876 468 L CB 0.201 42.258 42.059 -0.003 0.000 1.072 468 L HN 0.271 nan 8.230 nan 0.000 0.468 469 S N -0.453 115.243 115.700 -0.007 0.000 3.380 469 S HA -0.267 4.208 4.470 0.007 0.000 0.300 469 S C -0.066 174.512 174.600 -0.036 0.000 1.255 469 S CA 1.267 59.459 58.200 -0.013 0.000 0.963 469 S CB -2.160 61.033 63.200 -0.011 0.000 1.106 469 S HN 0.448 nan 8.310 nan 0.000 0.629 470 I N 0.173 120.702 120.570 -0.069 0.000 2.918 470 I HA 0.430 4.605 4.170 0.007 0.000 0.301 470 I C -1.048 174.903 176.117 -0.277 0.000 1.312 470 I CA -0.687 60.536 61.300 -0.128 0.000 1.007 470 I CB 1.959 39.891 38.000 -0.113 0.000 1.281 470 I HN 0.308 nan 8.210 nan 0.000 0.440 471 Q N 5.613 125.179 119.800 -0.391 0.000 2.349 471 Q HA 0.307 4.651 4.340 0.007 0.000 0.254 471 Q C -0.612 174.973 176.000 -0.692 0.000 0.980 471 Q CA -0.231 55.021 55.803 -0.918 0.000 0.924 471 Q CB 0.797 29.161 28.738 -0.624 0.000 1.209 471 Q HN 0.413 nan 8.270 nan 0.000 0.445 472 N N 4.083 122.322 118.700 -0.767 0.000 2.791 472 N HA 0.185 4.929 4.740 0.007 0.000 0.265 472 N C -0.852 174.614 175.510 -0.073 0.000 1.580 472 N CA -0.073 52.802 53.050 -0.292 0.000 0.809 472 N CB 0.356 38.752 38.487 -0.151 0.000 1.178 472 N HN 0.581 nan 8.380 nan 0.000 0.499 473 F N -0.221 119.713 119.950 -0.027 0.000 2.682 473 F HA 0.133 4.663 4.527 0.005 0.000 0.308 473 F C 2.265 178.055 175.800 -0.017 0.000 1.093 473 F CA -0.422 57.547 58.000 -0.051 0.000 1.244 473 F CB 0.748 39.727 39.000 -0.036 0.000 1.052 473 F HN 0.307 nan 8.300 nan 0.000 0.573 474 S N 1.091 116.891 115.700 0.166 0.000 2.348 474 S HA -0.178 4.296 4.470 0.007 0.000 0.221 474 S C 2.067 176.717 174.600 0.083 0.000 1.033 474 S CA 1.546 59.817 58.200 0.119 0.000 1.010 474 S CB -0.052 63.196 63.200 0.080 0.000 0.891 474 S HN 0.292 nan 8.310 nan 0.000 0.442 475 K N 0.257 120.689 120.400 0.054 0.000 2.057 475 K HA -0.101 4.223 4.320 0.007 0.000 0.207 475 K C 2.110 178.715 176.600 0.009 0.000 1.049 475 K CA 1.433 57.738 56.287 0.031 0.000 0.931 475 K CB -0.370 32.140 32.500 0.017 0.000 0.714 475 K HN 0.324 nan 8.250 nan 0.000 0.440 476 L N 1.173 122.373 121.223 -0.038 0.000 2.005 476 L HA -0.121 4.223 4.340 0.007 0.000 0.207 476 L C 1.850 178.645 176.870 -0.126 0.000 1.072 476 L CA 1.546 56.267 54.840 -0.197 0.000 0.744 476 L CB -0.238 41.601 42.059 -0.367 0.000 0.895 476 L HN 0.102 nan 8.230 nan 0.000 0.433 477 L N -0.173 121.057 121.223 0.012 0.000 2.376 477 L HA -0.087 4.258 4.340 0.007 0.000 0.219 477 L C 1.519 178.580 176.870 0.320 0.000 1.133 477 L CA 0.529 55.507 54.840 0.230 0.000 0.816 477 L CB -0.573 41.624 42.059 0.232 0.000 0.933 477 L HN 0.405 nan 8.230 nan 0.000 0.449 478 N N -0.607 118.196 118.700 0.173 0.000 2.336 478 N HA -0.038 4.706 4.740 0.007 0.000 0.189 478 N C 0.110 175.718 175.510 0.163 0.000 1.113 478 N CA 0.221 53.354 53.050 0.139 0.000 0.858 478 N CB 0.181 38.715 38.487 0.079 0.000 0.970 478 N HN 0.172 nan 8.380 nan 0.000 0.471 479 D N 1.005 121.527 120.400 0.203 0.000 2.352 479 D HA 0.019 4.663 4.640 0.007 0.000 0.245 479 D C 1.107 177.575 176.300 0.281 0.000 1.224 479 D CA -0.161 53.953 54.000 0.190 0.000 0.879 479 D CB 0.429 41.311 40.800 0.138 0.000 1.057 479 D HN 0.007 nan 8.370 nan 0.000 0.491 480 N N 4.128 122.949 118.700 0.202 0.000 2.137 480 N HA -0.194 4.551 4.740 0.007 0.000 0.190 480 N C 1.473 177.085 175.510 0.170 0.000 1.017 480 N CA 1.232 54.393 53.050 0.186 0.000 0.859 480 N CB 0.053 38.603 38.487 0.105 0.000 1.002 480 N HN 0.422 nan 8.380 nan 0.000 0.428 481 I N -0.031 120.624 120.570 0.142 0.000 2.353 481 I HA -0.140 4.034 4.170 0.007 0.000 0.248 481 I C 1.904 178.084 176.117 0.106 0.000 1.119 481 I CA 0.664 62.029 61.300 0.108 0.000 1.417 481 I CB -1.562 36.495 38.000 0.095 0.000 1.078 481 I HN 0.167 nan 8.210 nan 0.000 0.421 482 F N 2.460 122.396 119.950 -0.023 0.000 2.069 482 F HA -0.268 4.262 4.527 0.005 0.000 0.298 482 F C 2.849 178.578 175.800 -0.119 0.000 1.113 482 F CA 1.955 59.884 58.000 -0.120 0.000 1.214 482 F CB -0.631 38.239 39.000 -0.215 0.000 0.978 482 F HN 0.155 nan 8.300 nan 0.000 0.474 483 H N -0.364 118.637 119.070 -0.115 0.000 2.353 483 H HA -0.133 4.427 4.556 0.007 0.000 0.300 483 H C 2.360 177.600 175.328 -0.145 0.000 1.090 483 H CA 1.886 57.855 56.048 -0.133 0.000 1.327 483 H CB -0.376 29.425 29.762 0.066 0.000 1.383 483 H HN 0.288 nan 8.280 nan 0.000 0.508 484 M N 0.240 119.853 119.600 0.020 0.000 2.229 484 M HA -0.090 4.394 4.480 0.007 0.000 0.264 484 M C 2.392 178.669 176.300 -0.038 0.000 1.063 484 M CA 0.771 56.062 55.300 -0.015 0.000 1.114 484 M CB -0.682 31.936 32.600 0.030 0.000 1.387 484 M HN 0.065 nan 8.290 nan 0.000 0.420 485 S N 0.829 116.483 115.700 -0.076 0.000 2.368 485 S HA -0.021 4.453 4.470 0.007 0.000 0.224 485 S C 1.987 176.442 174.600 -0.241 0.000 1.029 485 S CA 0.759 58.888 58.200 -0.118 0.000 0.988 485 S CB -0.229 62.892 63.200 -0.132 0.000 0.838 485 S HN 0.419 nan 8.310 nan 0.000 0.462 486 L N 1.194 122.244 121.223 -0.288 0.000 2.056 486 L HA 0.018 4.362 4.340 0.007 0.000 0.207 486 L C 2.263 179.139 176.870 0.009 0.000 1.078 486 L CA 1.226 55.952 54.840 -0.191 0.000 0.749 486 L CB -0.374 41.468 42.059 -0.362 0.000 0.901 486 L HN 0.350 nan 8.230 nan 0.000 0.433 487 L N -0.401 120.773 121.223 -0.082 0.000 2.046 487 L HA -0.207 4.137 4.340 0.007 0.000 0.208 487 L C 2.667 179.479 176.870 -0.097 0.000 1.077 487 L CA 1.499 56.172 54.840 -0.278 0.000 0.747 487 L CB -0.381 41.320 42.059 -0.597 0.000 0.896 487 L HN 0.300 nan 8.230 nan 0.000 0.432 488 A N -1.193 121.621 122.820 -0.010 0.000 1.902 488 A HA -0.282 4.042 4.320 0.007 0.000 0.217 488 A C 2.436 180.155 177.584 0.226 0.000 1.181 488 A CA 1.724 53.867 52.037 0.177 0.000 0.623 488 A CB -1.350 17.861 19.000 0.352 0.000 0.818 488 A HN 0.640 nan 8.150 nan 0.000 0.443 489 C N -0.913 118.322 119.300 -0.109 0.000 2.440 489 C HA 0.135 4.599 4.460 0.007 0.000 0.278 489 C C 3.205 177.943 174.990 -0.420 0.000 1.295 489 C CA 1.015 59.764 59.018 -0.449 0.000 1.738 489 C CB -1.297 25.819 27.740 -1.040 0.000 1.987 489 C HN 0.670 nan 8.230 nan 0.000 0.492 490 A N 0.275 123.009 122.820 -0.144 0.000 1.877 490 A HA -0.080 4.244 4.320 0.007 0.000 0.216 490 A C 2.128 179.757 177.584 0.076 0.000 1.186 490 A CA 1.761 53.873 52.037 0.124 0.000 0.620 490 A CB -0.724 18.411 19.000 0.225 0.000 0.822 490 A HN 0.639 nan 8.150 nan 0.000 0.443 491 L N -0.836 120.420 121.223 0.055 0.000 2.083 491 L HA -0.197 4.147 4.340 0.007 0.000 0.209 491 L C 2.619 179.631 176.870 0.237 0.000 1.083 491 L CA 1.608 56.517 54.840 0.115 0.000 0.752 491 L CB -0.463 41.669 42.059 0.121 0.000 0.899 491 L HN 0.473 nan 8.230 nan 0.000 0.433 492 E N 0.391 120.744 120.200 0.256 0.000 2.058 492 E HA -0.190 4.164 4.350 0.007 0.000 0.194 492 E C 2.101 178.847 176.600 0.243 0.000 0.997 492 E CA 1.642 58.233 56.400 0.319 0.000 0.801 492 E CB -0.287 29.657 29.700 0.407 0.000 0.746 492 E HN 0.194 nan 8.360 nan 0.000 0.450 493 V N -0.138 119.865 119.914 0.148 0.000 2.287 493 V HA -0.279 3.845 4.120 0.007 0.000 0.248 493 V C 2.455 178.629 176.094 0.134 0.000 1.053 493 V CA 1.735 64.119 62.300 0.140 0.000 1.027 493 V CB -0.563 31.353 31.823 0.155 0.000 0.646 493 V HN 0.201 nan 8.190 nan 0.000 0.447 494 V N -0.643 119.369 119.914 0.163 0.000 2.261 494 V HA -0.302 3.822 4.120 0.007 0.000 0.246 494 V C 2.513 178.792 176.094 0.308 0.000 1.047 494 V CA 2.091 64.516 62.300 0.209 0.000 1.015 494 V CB -0.662 31.290 31.823 0.214 0.000 0.642 494 V HN 0.401 nan 8.190 nan 0.000 0.446 495 M N 0.031 119.821 119.600 0.317 0.000 2.117 495 M HA -0.134 4.350 4.480 0.007 0.000 0.262 495 M C 2.396 178.810 176.300 0.190 0.000 1.065 495 M CA 2.291 57.781 55.300 0.316 0.000 1.114 495 M CB -1.520 31.296 32.600 0.360 0.000 1.361 495 M HN 0.428 nan 8.290 nan 0.000 0.408 496 A N 0.451 123.341 122.820 0.115 0.000 1.930 496 A HA -0.130 4.194 4.320 0.007 0.000 0.217 496 A C 2.328 179.869 177.584 -0.071 0.000 1.175 496 A CA 2.289 54.287 52.037 -0.064 0.000 0.627 496 A CB -1.101 17.719 19.000 -0.301 0.000 0.815 496 A HN 0.618 nan 8.150 nan 0.000 0.443 497 T N -3.198 111.335 114.554 -0.035 0.000 2.737 497 T HA -0.204 4.151 4.350 0.007 0.000 0.265 497 T C 1.771 176.392 174.700 -0.131 0.000 1.038 497 T CA 1.606 63.638 62.100 -0.113 0.000 1.144 497 T CB -0.679 68.086 68.868 -0.172 0.000 0.866 497 T HN 0.415 nan 8.240 nan 0.000 0.434 498 Y N 1.940 122.252 120.300 0.020 0.000 2.352 498 Y HA 0.110 4.665 4.550 0.007 0.000 0.292 498 Y C 2.997 178.895 175.900 -0.003 0.000 1.136 498 Y CA 0.992 59.107 58.100 0.025 0.000 1.227 498 Y CB -0.276 38.223 38.460 0.066 0.000 0.991 498 Y HN 0.247 nan 8.280 nan 0.000 0.545 499 S N -0.470 115.298 115.700 0.113 0.000 2.527 499 S HA -0.046 4.428 4.470 0.007 0.000 0.222 499 S C 2.049 176.644 174.600 -0.008 0.000 0.985 499 S CA 0.191 58.407 58.200 0.027 0.000 0.921 499 S CB -0.054 63.136 63.200 -0.016 0.000 0.772 499 S HN 0.462 nan 8.310 nan 0.000 0.529 500 R N 1.636 122.124 120.500 -0.020 0.000 2.057 500 R HA -0.017 4.327 4.340 0.007 0.000 0.229 500 R C 2.286 178.578 176.300 -0.013 0.000 1.136 500 R CA 1.822 57.903 56.100 -0.032 0.000 0.952 500 R CB -0.781 29.489 30.300 -0.051 0.000 0.848 500 R HN 0.342 nan 8.270 nan 0.000 0.430 501 S N 0.118 115.817 115.700 -0.001 0.000 2.396 501 S HA -0.038 4.436 4.470 0.007 0.000 0.204 501 S C 0.656 175.267 174.600 0.019 0.000 1.060 501 S CA 1.199 59.404 58.200 0.010 0.000 1.098 501 S CB -0.558 62.654 63.200 0.019 0.000 1.022 501 S HN 0.543 nan 8.310 nan 0.000 0.413 510 T N 1.163 115.637 114.554 -0.134 0.000 2.817 510 T HA 0.429 4.783 4.350 0.007 0.000 0.293 510 T C -0.592 173.985 174.700 -0.205 0.000 0.964 510 T CA -0.039 61.952 62.100 -0.182 0.000 1.085 510 T CB 1.478 70.192 68.868 -0.257 0.000 0.921 510 T HN 0.458 nan 8.240 nan 0.000 0.502 511 D N 2.938 123.229 120.400 -0.182 0.000 2.347 511 D HA 0.182 4.827 4.640 0.007 0.000 0.235 511 D C 0.346 176.486 176.300 -0.267 0.000 1.149 511 D CA -0.453 53.451 54.000 -0.160 0.000 0.850 511 D CB 0.520 41.274 40.800 -0.077 0.000 1.061 511 D HN 0.429 nan 8.370 nan 0.000 0.487 512 L N 2.304 123.328 121.223 -0.331 0.000 2.818 512 L HA 0.196 4.541 4.340 0.007 0.000 0.243 512 L C 0.792 177.623 176.870 -0.066 0.000 1.185 512 L CA -0.319 54.184 54.840 -0.562 0.000 0.988 512 L CB 0.046 41.527 42.059 -0.964 0.000 1.292 512 L HN 0.136 nan 8.230 nan 0.000 0.519 513 S N -0.027 115.696 115.700 0.039 0.000 2.608 513 S HA 0.174 4.648 4.470 0.007 0.000 0.261 513 S C -0.096 174.683 174.600 0.299 0.000 1.314 513 S CA -0.560 57.755 58.200 0.191 0.000 0.992 513 S CB 0.639 63.918 63.200 0.132 0.000 0.935 513 S HN 0.140 nan 8.310 nan 0.000 0.564 514 F N 3.755 123.835 119.950 0.216 0.000 2.635 514 F HA 0.095 4.626 4.527 0.007 0.000 0.379 514 F C -1.136 174.713 175.800 0.081 0.000 1.094 514 F CA -1.186 56.872 58.000 0.097 0.000 1.300 514 F CB 0.548 39.549 39.000 0.002 0.000 1.035 514 F HN 0.314 nan 8.300 nan 0.000 0.581 515 P HA 0.002 nan 4.420 nan 0.000 0.259 515 P C 0.974 178.037 177.300 -0.395 0.000 1.530 515 P CA 0.047 62.505 63.100 -1.069 0.000 1.022 515 P CB -0.398 30.694 31.700 -1.013 0.000 1.514 516 W N 1.409 122.559 121.300 -0.250 0.000 2.321 516 W HA -0.241 4.424 4.660 0.009 0.000 0.306 516 W C 1.701 178.162 176.519 -0.097 0.000 1.217 516 W CA 1.287 58.553 57.345 -0.132 0.000 1.257 516 W CB -0.698 28.732 29.460 -0.051 0.000 1.145 516 W HN -0.079 nan 8.180 nan 0.000 0.509 517 I N 0.458 121.069 120.570 0.068 0.000 2.493 517 I HA -0.247 3.927 4.170 0.007 0.000 0.254 517 I C 2.183 178.198 176.117 -0.170 0.000 1.160 517 I CA 1.506 62.783 61.300 -0.039 0.000 1.445 517 I CB -0.577 37.579 38.000 0.260 0.000 1.086 517 I HN 0.045 nan 8.210 nan 0.000 0.433 518 L N -0.122 120.953 121.223 -0.246 0.000 2.017 518 L HA -0.227 4.117 4.340 0.007 0.000 0.208 518 L C 2.298 179.042 176.870 -0.210 0.000 1.073 518 L CA 1.982 56.692 54.840 -0.216 0.000 0.745 518 L CB -0.972 40.898 42.059 -0.314 0.000 0.894 518 L HN 0.331 nan 8.230 nan 0.000 0.432 519 N N -0.132 118.398 118.700 -0.284 0.000 2.120 519 N HA -0.153 4.591 4.740 0.007 0.000 0.188 519 N C 1.722 177.038 175.510 -0.324 0.000 1.024 519 N CA 1.017 53.904 53.050 -0.273 0.000 0.852 519 N CB -0.012 38.308 38.487 -0.278 0.000 1.003 519 N HN -0.001 nan 8.380 nan 0.000 0.424 520 V N 0.207 119.817 119.914 -0.507 0.000 2.332 520 V HA -0.164 3.960 4.120 0.007 0.000 0.248 520 V C 1.629 177.585 176.094 -0.231 0.000 1.055 520 V CA 1.167 63.172 62.300 -0.492 0.000 1.038 520 V CB -0.431 30.922 31.823 -0.783 0.000 0.651 520 V HN 0.351 nan 8.190 nan 0.000 0.450 521 L N 0.011 121.142 121.223 -0.152 0.000 2.607 521 L HA 0.312 4.656 4.340 0.007 0.000 0.228 521 L C 1.026 177.869 176.870 -0.044 0.000 1.123 521 L CA 0.319 55.127 54.840 -0.054 0.000 0.890 521 L CB -1.516 40.547 42.059 0.006 0.000 1.103 521 L HN 0.549 nan 8.230 nan 0.000 0.468 522 N N 0.211 118.866 118.700 -0.074 0.000 2.740 522 N HA -0.253 4.492 4.740 0.007 0.000 0.248 522 N C -0.542 174.959 175.510 -0.015 0.000 1.062 522 N CA 0.443 53.464 53.050 -0.048 0.000 0.704 522 N CB -0.964 37.502 38.487 -0.036 0.000 0.968 522 N HN 0.195 nan 8.380 nan 0.000 0.547 523 L N 0.193 121.409 121.223 -0.011 0.000 2.329 523 L HA 0.566 4.910 4.340 0.007 0.000 0.279 523 L C -0.205 176.689 176.870 0.040 0.000 1.014 523 L CA -0.645 54.218 54.840 0.038 0.000 0.814 523 L CB 1.133 43.242 42.059 0.083 0.000 1.257 523 L HN -0.066 nan 8.230 nan 0.000 0.424 524 K N 3.455 123.899 120.400 0.073 0.000 2.185 524 K HA 0.406 4.730 4.320 0.007 0.000 0.271 524 K C 0.856 177.541 176.600 0.141 0.000 1.013 524 K CA 0.344 56.681 56.287 0.083 0.000 0.943 524 K CB 1.420 33.974 32.500 0.091 0.000 0.998 524 K HN 0.785 nan 8.250 nan 0.000 0.468 525 A N 2.795 125.693 122.820 0.130 0.000 1.917 525 A HA -0.222 4.102 4.320 0.007 0.000 0.219 525 A C 1.932 179.677 177.584 0.268 0.000 1.182 525 A CA 1.627 53.791 52.037 0.213 0.000 0.633 525 A CB -0.661 18.451 19.000 0.187 0.000 0.819 525 A HN 0.735 nan 8.150 nan 0.000 0.448 526 F N 1.264 121.216 119.950 0.004 0.000 2.134 526 F HA -0.182 4.349 4.527 0.006 0.000 0.299 526 F C 1.813 177.652 175.800 0.065 0.000 1.097 526 F CA 2.053 59.991 58.000 -0.104 0.000 1.264 526 F CB -0.205 38.586 39.000 -0.348 0.000 1.001 526 F HN 0.256 nan 8.300 nan 0.000 0.479 527 D N -0.160 120.269 120.400 0.050 0.000 2.117 527 D HA -0.227 4.417 4.640 0.007 0.000 0.197 527 D C 2.176 178.499 176.300 0.038 0.000 0.987 527 D CA 1.459 55.454 54.000 -0.008 0.000 0.829 527 D CB -0.807 40.044 40.800 0.086 0.000 0.961 527 D HN 0.386 nan 8.370 nan 0.000 0.460 528 F N 0.867 120.821 119.950 0.007 0.000 2.095 528 F HA -0.298 4.233 4.527 0.006 0.000 0.298 528 F C 2.398 178.181 175.800 -0.029 0.000 1.104 528 F CA 1.284 59.294 58.000 0.017 0.000 1.232 528 F CB -0.460 38.615 39.000 0.125 0.000 0.987 528 F HN -0.047 nan 8.300 nan 0.000 0.475 529 Y N 1.582 121.951 120.300 0.116 0.000 2.139 529 Y HA -0.339 4.215 4.550 0.006 0.000 0.282 529 Y C 2.198 178.005 175.900 -0.154 0.000 1.179 529 Y CA 2.364 60.459 58.100 -0.009 0.000 1.161 529 Y CB -0.669 37.772 38.460 -0.032 0.000 0.970 529 Y HN 0.053 nan 8.280 nan 0.000 0.511 530 K N -0.575 119.627 120.400 -0.331 0.000 2.211 530 K HA -0.125 4.200 4.320 0.007 0.000 0.204 530 K C 1.698 178.096 176.600 -0.336 0.000 1.047 530 K CA 1.504 57.565 56.287 -0.376 0.000 0.935 530 K CB -0.175 32.200 32.500 -0.209 0.000 0.728 530 K HN 0.287 nan 8.250 nan 0.000 0.452 531 V N 1.034 120.751 119.914 -0.328 0.000 3.590 531 V HA -0.067 4.057 4.120 0.007 0.000 0.265 531 V C 1.822 177.772 176.094 -0.240 0.000 1.239 531 V CA 0.453 62.612 62.300 -0.234 0.000 1.117 531 V CB -0.201 31.480 31.823 -0.236 0.000 0.818 531 V HN 0.207 nan 8.190 nan 0.000 0.451 532 I N 0.753 121.104 120.570 -0.366 0.000 2.142 532 I HA -0.230 3.945 4.170 0.007 0.000 0.240 532 I C 2.519 178.558 176.117 -0.130 0.000 1.078 532 I CA 1.886 63.013 61.300 -0.289 0.000 1.343 532 I CB -0.927 36.901 38.000 -0.288 0.000 1.046 532 I HN 0.464 nan 8.210 nan 0.000 0.405 533 E N 0.826 120.928 120.200 -0.164 0.000 2.077 533 E HA -0.182 4.172 4.350 0.007 0.000 0.193 533 E C 2.278 178.856 176.600 -0.037 0.000 0.989 533 E CA 1.701 58.050 56.400 -0.085 0.000 0.800 533 E CB 0.182 29.822 29.700 -0.099 0.000 0.746 533 E HN 0.347 nan 8.360 nan 0.000 0.452 534 S N 0.123 115.795 115.700 -0.047 0.000 2.383 534 S HA -0.127 4.347 4.470 0.007 0.000 0.227 534 S C 1.475 176.075 174.600 0.001 0.000 1.026 534 S CA 0.928 59.112 58.200 -0.026 0.000 0.981 534 S CB -0.403 62.780 63.200 -0.028 0.000 0.818 534 S HN 0.360 nan 8.310 nan 0.000 0.472 535 F N 2.653 122.528 119.950 -0.125 0.000 2.102 535 F HA -0.126 4.405 4.527 0.006 0.000 0.298 535 F C 1.934 177.684 175.800 -0.084 0.000 1.105 535 F CA 1.194 59.124 58.000 -0.115 0.000 1.239 535 F CB -0.297 38.608 39.000 -0.158 0.000 0.991 535 F HN 0.078 nan 8.300 nan 0.000 0.474 536 I N 0.596 121.289 120.570 0.204 0.000 2.163 536 I HA -0.313 3.861 4.170 0.007 0.000 0.243 536 I C 2.355 178.468 176.117 -0.005 0.000 1.085 536 I CA 1.720 63.086 61.300 0.111 0.000 1.347 536 I CB -1.337 36.705 38.000 0.069 0.000 1.044 536 I HN 0.179 nan 8.210 nan 0.000 0.408 537 K N 1.730 122.115 120.400 -0.024 0.000 2.097 537 K HA -0.073 4.251 4.320 0.007 0.000 0.206 537 K C 1.998 178.548 176.600 -0.084 0.000 1.049 537 K CA 1.681 57.941 56.287 -0.045 0.000 0.933 537 K CB -0.267 32.211 32.500 -0.037 0.000 0.717 537 K HN 0.239 nan 8.250 nan 0.000 0.442 538 A N -0.201 122.535 122.820 -0.140 0.000 2.119 538 A HA 0.006 4.330 4.320 0.007 0.000 0.216 538 A C 0.495 177.945 177.584 -0.224 0.000 1.152 538 A CA 0.809 52.733 52.037 -0.189 0.000 0.708 538 A CB -0.177 18.676 19.000 -0.245 0.000 0.805 538 A HN 0.310 nan 8.150 nan 0.000 0.460 539 E N -0.223 119.829 120.200 -0.246 0.000 2.256 539 E HA 0.482 4.837 4.350 0.007 0.000 0.243 539 E C 0.876 177.414 176.600 -0.103 0.000 0.925 539 E CA -0.020 56.253 56.400 -0.211 0.000 0.748 539 E CB 0.388 29.901 29.700 -0.312 0.000 1.206 539 E HN 0.110 nan 8.360 nan 0.000 0.428 540 G N 3.789 112.543 108.800 -0.077 0.000 2.679 540 G HA2 -0.168 3.796 3.960 0.007 0.000 0.212 540 G HA3 -0.168 3.796 3.960 0.007 0.000 0.212 540 G C 0.804 175.687 174.900 -0.029 0.000 1.137 540 G CA 0.030 45.103 45.100 -0.044 0.000 0.787 540 G HN 0.448 nan 8.290 nan 0.000 0.534 541 N N 0.237 118.917 118.700 -0.032 0.000 2.270 541 N HA 0.138 4.883 4.740 0.007 0.000 0.198 541 N C 0.347 175.856 175.510 -0.001 0.000 1.117 541 N CA -0.085 52.955 53.050 -0.017 0.000 0.845 541 N CB 0.639 39.113 38.487 -0.021 0.000 0.980 541 N HN 0.269 nan 8.380 nan 0.000 0.486 542 L N 1.581 122.809 121.223 0.010 0.000 2.456 542 L HA 0.066 4.410 4.340 0.007 0.000 0.272 542 L C 1.350 178.236 176.870 0.027 0.000 1.189 542 L CA -0.110 54.753 54.840 0.038 0.000 0.846 542 L CB 0.328 42.432 42.059 0.075 0.000 1.111 542 L HN 0.082 nan 8.230 nan 0.000 0.475 543 T N -0.502 114.068 114.554 0.027 0.000 2.828 543 T HA 0.202 4.557 4.350 0.007 0.000 0.290 543 T C 1.155 175.870 174.700 0.025 0.000 1.019 543 T CA -0.554 61.557 62.100 0.018 0.000 1.031 543 T CB 1.014 69.888 68.868 0.010 0.000 1.001 543 T HN 0.541 nan 8.240 nan 0.000 0.531 544 R N 0.435 120.946 120.500 0.019 0.000 2.105 544 R HA -0.093 4.251 4.340 0.007 0.000 0.239 544 R C 2.443 178.760 176.300 0.028 0.000 1.135 544 R CA 1.794 57.907 56.100 0.021 0.000 0.967 544 R CB -0.336 29.974 30.300 0.016 0.000 0.861 544 R HN 0.727 nan 8.270 nan 0.000 0.442 545 E N 0.204 120.420 120.200 0.027 0.000 2.077 545 E HA -0.165 4.189 4.350 0.007 0.000 0.193 545 E C 1.887 178.523 176.600 0.059 0.000 0.989 545 E CA 1.407 57.827 56.400 0.034 0.000 0.800 545 E CB -0.111 29.599 29.700 0.016 0.000 0.746 545 E HN 0.289 nan 8.360 nan 0.000 0.452 546 M N -0.268 119.366 119.600 0.058 0.000 2.117 546 M HA -0.121 4.364 4.480 0.007 0.000 0.262 546 M C 2.114 178.478 176.300 0.106 0.000 1.065 546 M CA 1.316 56.672 55.300 0.094 0.000 1.114 546 M CB -0.259 32.392 32.600 0.085 0.000 1.361 546 M HN 0.096 nan 8.290 nan 0.000 0.408 547 I N -0.008 120.603 120.570 0.069 0.000 2.179 547 I HA -0.306 3.868 4.170 0.007 0.000 0.242 547 I C 2.358 178.483 176.117 0.013 0.000 1.088 547 I CA 1.363 62.688 61.300 0.043 0.000 1.357 547 I CB -0.439 37.581 38.000 0.032 0.000 1.051 547 I HN 0.251 nan 8.210 nan 0.000 0.409 548 K N -0.282 120.132 120.400 0.023 0.000 2.097 548 K HA -0.265 4.059 4.320 0.007 0.000 0.206 548 K C 2.160 178.754 176.600 -0.011 0.000 1.049 548 K CA 1.752 58.039 56.287 -0.000 0.000 0.933 548 K CB -0.456 32.059 32.500 0.026 0.000 0.717 548 K HN 0.380 nan 8.250 nan 0.000 0.442 549 H N 1.272 120.315 119.070 -0.046 0.000 2.321 549 H HA -0.026 4.534 4.556 0.007 0.000 0.300 549 H C 1.877 177.148 175.328 -0.095 0.000 1.087 549 H CA 1.470 57.484 56.048 -0.056 0.000 1.319 549 H CB -0.214 29.538 29.762 -0.017 0.000 1.379 549 H HN 0.028 nan 8.280 nan 0.000 0.501 550 L N 0.064 121.164 121.223 -0.205 0.000 2.093 550 L HA -0.114 4.230 4.340 0.007 0.000 0.208 550 L C 2.408 179.121 176.870 -0.262 0.000 1.085 550 L CA 1.515 56.190 54.840 -0.276 0.000 0.755 550 L CB -0.354 41.628 42.059 -0.128 0.000 0.904 550 L HN 0.437 nan 8.230 nan 0.000 0.435 551 E N -0.234 119.841 120.200 -0.207 0.000 2.110 551 E HA -0.259 4.095 4.350 0.007 0.000 0.193 551 E C 2.190 178.553 176.600 -0.395 0.000 0.988 551 E CA 0.873 57.123 56.400 -0.249 0.000 0.804 551 E CB -0.017 29.549 29.700 -0.222 0.000 0.745 551 E HN 0.233 nan 8.360 nan 0.000 0.458 552 R N 0.835 121.115 120.500 -0.367 0.000 2.081 552 R HA -0.121 4.223 4.340 0.007 0.000 0.235 552 R C 2.173 178.291 176.300 -0.303 0.000 1.131 552 R CA 1.666 57.554 56.100 -0.354 0.000 0.960 552 R CB -0.835 29.289 30.300 -0.294 0.000 0.856 552 R HN 0.184 nan 8.270 nan 0.000 0.436 553 C N 0.488 119.505 119.300 -0.473 0.000 2.413 553 C HA -0.104 4.360 4.460 0.007 0.000 0.276 553 C C 2.506 177.297 174.990 -0.331 0.000 1.236 553 C CA 1.250 59.848 59.018 -0.700 0.000 1.735 553 C CB -0.946 26.132 27.740 -1.103 0.000 2.031 553 C HN 0.661 nan 8.230 nan 0.000 0.474 554 E N -0.310 119.807 120.200 -0.138 0.000 2.085 554 E HA -0.245 4.109 4.350 0.007 0.000 0.194 554 E C 1.879 178.643 176.600 0.274 0.000 0.994 554 E CA 1.454 57.938 56.400 0.139 0.000 0.801 554 E CB -0.122 29.665 29.700 0.144 0.000 0.743 554 E HN 0.701 nan 8.360 nan 0.000 0.453 555 H N 0.128 119.209 119.070 0.018 0.000 2.389 555 H HA 0.003 4.563 4.556 0.007 0.000 0.299 555 H C 2.140 177.505 175.328 0.062 0.000 1.081 555 H CA 1.325 57.401 56.048 0.045 0.000 1.345 555 H CB -0.088 29.686 29.762 0.021 0.000 1.393 555 H HN 0.116 nan 8.280 nan 0.000 0.520 556 R N -0.150 120.451 120.500 0.168 0.000 2.096 556 R HA -0.058 4.286 4.340 0.007 0.000 0.235 556 R C 2.303 178.720 176.300 0.194 0.000 1.127 556 R CA 1.374 57.572 56.100 0.162 0.000 0.968 556 R CB -0.225 30.180 30.300 0.175 0.000 0.861 556 R HN 0.293 nan 8.270 nan 0.000 0.440 557 I N 0.358 121.058 120.570 0.216 0.000 2.252 557 I HA -0.281 3.894 4.170 0.007 0.000 0.245 557 I C 2.306 178.568 176.117 0.241 0.000 1.102 557 I CA 1.418 62.868 61.300 0.251 0.000 1.385 557 I CB -0.178 38.005 38.000 0.305 0.000 1.064 557 I HN 0.162 nan 8.210 nan 0.000 0.414 558 M N 0.286 120.017 119.600 0.217 0.000 2.229 558 M HA -0.188 4.296 4.480 0.007 0.000 0.264 558 M C 2.219 178.689 176.300 0.284 0.000 1.063 558 M CA 1.680 57.085 55.300 0.175 0.000 1.114 558 M CB -0.385 32.205 32.600 -0.017 0.000 1.387 558 M HN 0.299 nan 8.290 nan 0.000 0.420 559 E N -0.521 119.771 120.200 0.154 0.000 2.299 559 E HA -0.077 4.277 4.350 0.007 0.000 0.193 559 E C 1.463 178.013 176.600 -0.085 0.000 0.998 559 E CA 1.462 57.852 56.400 -0.016 0.000 0.851 559 E CB 0.178 29.793 29.700 -0.141 0.000 0.795 559 E HN 0.488 nan 8.360 nan 0.000 0.492 560 S N -0.464 115.327 115.700 0.152 0.000 3.352 560 S HA 0.077 4.551 4.470 0.007 0.000 0.242 560 S C 1.735 176.517 174.600 0.303 0.000 1.075 560 S CA -0.118 58.198 58.200 0.194 0.000 1.026 560 S CB -0.754 62.445 63.200 -0.001 0.000 1.009 560 S HN 0.151 nan 8.310 nan 0.000 0.429 561 L N 2.417 123.774 121.223 0.225 0.000 2.046 561 L HA 0.099 4.443 4.340 0.007 0.000 0.208 561 L C 3.057 180.004 176.870 0.128 0.000 1.077 561 L CA 1.620 56.567 54.840 0.178 0.000 0.747 561 L CB -0.716 41.452 42.059 0.181 0.000 0.896 561 L HN 0.600 nan 8.230 nan 0.000 0.432 562 A N -1.040 121.818 122.820 0.062 0.000 2.178 562 A HA -0.174 4.150 4.320 0.007 0.000 0.218 562 A C 1.465 178.755 177.584 -0.489 0.000 1.157 562 A CA 0.991 52.879 52.037 -0.249 0.000 0.689 562 A CB -0.741 18.023 19.000 -0.393 0.000 0.787 562 A HN 0.620 nan 8.150 nan 0.000 0.465 563 W N -0.531 120.783 121.300 0.023 0.000 3.127 563 W HA 0.427 5.093 4.660 0.008 0.000 0.344 563 W C 0.130 176.869 176.519 0.367 0.000 1.151 563 W CA -0.666 56.758 57.345 0.132 0.000 1.765 563 W CB -0.220 29.340 29.460 0.167 0.000 1.085 563 W HN -0.011 nan 8.180 nan 0.000 0.596 564 L N 0.630 122.081 121.223 0.381 0.000 2.473 564 L HA 0.026 4.370 4.340 0.007 0.000 0.268 564 L C 1.784 178.856 176.870 0.336 0.000 1.215 564 L CA 0.058 55.077 54.840 0.299 0.000 0.823 564 L CB 0.586 42.752 42.059 0.179 0.000 1.099 564 L HN -0.165 nan 8.230 nan 0.000 0.483 565 S N 0.186 115.999 115.700 0.188 0.000 2.469 565 S HA -0.134 4.340 4.470 0.007 0.000 0.238 565 S C 1.097 175.763 174.600 0.110 0.000 0.998 565 S CA 1.241 59.491 58.200 0.083 0.000 0.957 565 S CB -0.343 62.862 63.200 0.008 0.000 0.764 565 S HN 0.843 nan 8.310 nan 0.000 0.514 566 D N 0.416 120.886 120.400 0.116 0.000 2.328 566 D HA 0.092 4.736 4.640 0.007 0.000 0.221 566 D C 0.336 176.689 176.300 0.088 0.000 1.072 566 D CA 0.005 54.055 54.000 0.083 0.000 0.850 566 D CB -0.198 40.634 40.800 0.054 0.000 0.922 566 D HN 0.116 nan 8.370 nan 0.000 0.516 567 S N 0.807 116.587 115.700 0.134 0.000 2.513 567 S HA 0.316 4.790 4.470 0.007 0.000 0.276 567 S C -1.679 172.876 174.600 -0.075 0.000 1.254 567 S CA -1.350 56.856 58.200 0.010 0.000 1.053 567 S CB 1.487 64.621 63.200 -0.110 0.000 0.958 567 S HN -0.200 nan 8.310 nan 0.000 0.491 568 P HA -0.097 nan 4.420 nan 0.000 0.221 568 P C 1.651 178.670 177.300 -0.468 0.000 1.145 568 P CA 0.507 63.507 63.100 -0.166 0.000 0.795 568 P CB 0.029 31.717 31.700 -0.020 0.000 0.775 569 L N -1.667 118.975 121.223 -0.968 0.000 2.034 569 L HA -0.251 4.093 4.340 0.007 0.000 0.217 569 L C 2.032 178.391 176.870 -0.852 0.000 1.077 569 L CA 2.052 56.048 54.840 -1.406 0.000 0.769 569 L CB -0.638 40.343 42.059 -1.797 0.000 0.890 569 L HN -0.028 nan 8.230 nan 0.000 0.435 570 F N -0.086 119.650 119.950 -0.358 0.000 2.234 570 F HA -0.199 4.331 4.527 0.006 0.000 0.299 570 F C 2.314 178.027 175.800 -0.145 0.000 1.087 570 F CA 1.120 59.014 58.000 -0.176 0.000 1.340 570 F CB -0.495 38.487 39.000 -0.030 0.000 1.031 570 F HN 0.166 nan 8.300 nan 0.000 0.500 571 D N -0.181 120.216 120.400 -0.005 0.000 2.183 571 D HA -0.093 4.551 4.640 0.007 0.000 0.203 571 D C 2.286 178.542 176.300 -0.073 0.000 0.969 571 D CA 0.627 54.618 54.000 -0.016 0.000 0.842 571 D CB -0.326 40.469 40.800 -0.009 0.000 0.957 571 D HN 0.141 nan 8.370 nan 0.000 0.484 572 L N 0.834 121.957 121.223 -0.167 0.000 2.046 572 L HA -0.070 4.274 4.340 0.007 0.000 0.208 572 L C 2.114 178.891 176.870 -0.156 0.000 1.077 572 L CA 1.259 56.002 54.840 -0.162 0.000 0.747 572 L CB -0.468 41.445 42.059 -0.244 0.000 0.896 572 L HN -0.014 nan 8.230 nan 0.000 0.432 573 I N -0.610 119.823 120.570 -0.229 0.000 2.142 573 I HA -0.348 3.826 4.170 0.007 0.000 0.240 573 I C 2.553 178.569 176.117 -0.167 0.000 1.078 573 I CA 1.643 62.786 61.300 -0.261 0.000 1.343 573 I CB -0.452 37.255 38.000 -0.487 0.000 1.046 573 I HN 0.273 nan 8.210 nan 0.000 0.405 574 K N 0.864 121.218 120.400 -0.077 0.000 2.044 574 K HA -0.308 4.016 4.320 0.007 0.000 0.210 574 K C 2.268 178.870 176.600 0.003 0.000 1.049 574 K CA 1.937 58.233 56.287 0.015 0.000 0.927 574 K CB -0.218 32.319 32.500 0.062 0.000 0.713 574 K HN 0.308 nan 8.250 nan 0.000 0.443 575 Q N 0.090 119.881 119.800 -0.015 0.000 2.061 575 Q HA -0.202 4.142 4.340 0.007 0.000 0.204 575 Q C 2.110 178.104 176.000 -0.009 0.000 0.984 575 Q CA 2.174 57.973 55.803 -0.007 0.000 0.846 575 Q CB -0.240 28.490 28.738 -0.012 0.000 0.902 575 Q HN 0.339 nan 8.270 nan 0.000 0.421 576 S N -0.347 115.336 115.700 -0.029 0.000 2.368 576 S HA -0.086 4.388 4.470 0.007 0.000 0.224 576 S C 1.835 176.426 174.600 -0.015 0.000 1.029 576 S CA 0.953 59.137 58.200 -0.027 0.000 0.988 576 S CB -0.018 63.151 63.200 -0.051 0.000 0.838 576 S HN 0.282 nan 8.310 nan 0.000 0.462 577 K N 0.981 121.375 120.400 -0.011 0.000 2.148 577 K HA 0.007 4.331 4.320 0.007 0.000 0.204 577 K C 1.335 177.959 176.600 0.040 0.000 1.050 577 K CA 1.105 57.410 56.287 0.030 0.000 0.942 577 K CB -0.544 32.004 32.500 0.080 0.000 0.724 577 K HN 0.408 nan 8.250 nan 0.000 0.446 578 D N 0.552 120.973 120.400 0.034 0.000 2.347 578 D HA -0.033 4.611 4.640 0.007 0.000 0.213 578 D C 1.009 177.323 176.300 0.023 0.000 0.985 578 D CA 0.483 54.502 54.000 0.033 0.000 0.879 578 D CB 0.328 41.148 40.800 0.033 0.000 0.919 578 D HN 0.302 nan 8.370 nan 0.000 0.526 644 S N 0.487 116.201 115.700 0.024 0.000 2.736 644 S HA 0.249 4.723 4.470 0.007 0.000 0.285 644 S C 0.228 174.863 174.600 0.059 0.000 1.163 644 S CA -0.488 57.736 58.200 0.040 0.000 1.025 644 S CB 1.474 64.698 63.200 0.040 0.000 1.030 644 S HN 0.571 nan 8.310 nan 0.000 0.486 645 T N 3.159 117.748 114.554 0.059 0.000 2.821 645 T HA -0.097 4.257 4.350 0.007 0.000 0.267 645 T C 2.177 176.939 174.700 0.103 0.000 1.046 645 T CA 1.959 64.102 62.100 0.071 0.000 1.139 645 T CB -0.319 68.580 68.868 0.053 0.000 0.871 645 T HN 0.840 nan 8.240 nan 0.000 0.454 646 S N 1.746 117.511 115.700 0.108 0.000 2.368 646 S HA -0.068 4.406 4.470 0.007 0.000 0.225 646 S C 2.024 176.767 174.600 0.239 0.000 1.030 646 S CA 0.806 59.099 58.200 0.155 0.000 0.999 646 S CB -0.775 62.504 63.200 0.132 0.000 0.844 646 S HN 0.297 nan 8.310 nan 0.000 0.459 647 L N 2.145 123.489 121.223 0.201 0.000 2.017 647 L HA -0.024 4.320 4.340 0.007 0.000 0.208 647 L C 2.495 179.545 176.870 0.299 0.000 1.073 647 L CA 1.966 56.949 54.840 0.238 0.000 0.745 647 L CB -1.101 41.024 42.059 0.110 0.000 0.894 647 L HN 0.317 nan 8.230 nan 0.000 0.432 648 S N -0.484 115.330 115.700 0.191 0.000 2.356 648 S HA -0.160 4.314 4.470 0.007 0.000 0.223 648 S C 1.938 176.662 174.600 0.207 0.000 1.032 648 S CA 1.642 59.945 58.200 0.173 0.000 1.005 648 S CB -0.492 62.778 63.200 0.117 0.000 0.867 648 S HN 0.439 nan 8.310 nan 0.000 0.449 649 L N 0.015 121.363 121.223 0.209 0.000 2.012 649 L HA -0.148 4.196 4.340 0.007 0.000 0.210 649 L C 2.277 179.298 176.870 0.251 0.000 1.073 649 L CA 1.551 56.517 54.840 0.210 0.000 0.748 649 L CB -0.524 41.652 42.059 0.196 0.000 0.891 649 L HN 0.289 nan 8.230 nan 0.000 0.431 650 F N -0.507 119.532 119.950 0.149 0.000 2.134 650 F HA -0.265 4.267 4.527 0.008 0.000 0.299 650 F C 2.340 178.094 175.800 -0.077 0.000 1.097 650 F CA 1.423 59.444 58.000 0.035 0.000 1.264 650 F CB -0.450 38.548 39.000 -0.003 0.000 1.001 650 F HN -0.076 nan 8.300 nan 0.000 0.479 651 Y N 1.128 121.343 120.300 -0.142 0.000 2.242 651 Y HA -0.222 4.332 4.550 0.007 0.000 0.291 651 Y C 2.516 178.072 175.900 -0.573 0.000 1.137 651 Y CA 2.107 59.919 58.100 -0.480 0.000 1.181 651 Y CB -0.471 37.767 38.460 -0.370 0.000 0.989 651 Y HN 0.205 nan 8.280 nan 0.000 0.527 652 K N 0.210 120.579 120.400 -0.052 0.000 2.148 652 K HA -0.134 4.190 4.320 0.007 0.000 0.204 652 K C 1.801 178.382 176.600 -0.032 0.000 1.050 652 K CA 1.500 57.818 56.287 0.051 0.000 0.942 652 K CB -0.193 32.397 32.500 0.150 0.000 0.724 652 K HN 0.076 nan 8.250 nan 0.000 0.446 653 K N 0.845 121.191 120.400 -0.089 0.000 2.025 653 K HA -0.070 4.254 4.320 0.007 0.000 0.207 653 K C 2.122 178.605 176.600 -0.196 0.000 1.049 653 K CA 1.510 57.738 56.287 -0.098 0.000 0.933 653 K CB -0.217 32.277 32.500 -0.011 0.000 0.714 653 K HN 0.017 nan 8.250 nan 0.000 0.438 654 V N 0.874 120.539 119.914 -0.415 0.000 2.287 654 V HA -0.268 3.857 4.120 0.007 0.000 0.248 654 V C 2.135 178.172 176.094 -0.095 0.000 1.053 654 V CA 1.708 63.779 62.300 -0.382 0.000 1.027 654 V CB -0.655 30.777 31.823 -0.652 0.000 0.646 654 V HN 0.209 nan 8.190 nan 0.000 0.447 655 Y N 0.761 121.051 120.300 -0.018 0.000 2.207 655 Y HA -0.190 4.365 4.550 0.008 0.000 0.287 655 Y C 2.647 178.547 175.900 0.000 0.000 1.156 655 Y CA 1.207 59.398 58.100 0.152 0.000 1.182 655 Y CB -0.815 37.800 38.460 0.258 0.000 0.979 655 Y HN 0.209 nan 8.280 nan 0.000 0.521 656 R N -0.716 119.828 120.500 0.074 0.000 2.066 656 R HA -0.152 4.192 4.340 0.007 0.000 0.232 656 R C 2.215 178.514 176.300 -0.002 0.000 1.131 656 R CA 1.382 57.468 56.100 -0.022 0.000 0.955 656 R CB -0.871 29.391 30.300 -0.064 0.000 0.851 656 R HN 0.247 nan 8.270 nan 0.000 0.432 657 L N 0.949 122.151 121.223 -0.036 0.000 2.012 657 L HA -0.156 4.189 4.340 0.007 0.000 0.210 657 L C 2.282 179.177 176.870 0.043 0.000 1.073 657 L CA 2.105 56.908 54.840 -0.062 0.000 0.748 657 L CB -0.720 41.228 42.059 -0.184 0.000 0.891 657 L HN 0.166 nan 8.230 nan 0.000 0.431 658 A N -1.393 121.489 122.820 0.102 0.000 1.883 658 A HA -0.317 4.007 4.320 0.007 0.000 0.217 658 A C 2.331 180.075 177.584 0.267 0.000 1.186 658 A CA 2.077 54.258 52.037 0.240 0.000 0.624 658 A CB -1.312 17.730 19.000 0.069 0.000 0.822 658 A HN 0.657 nan 8.150 nan 0.000 0.444 659 Y N 0.403 120.635 120.300 -0.114 0.000 2.200 659 Y HA -0.107 4.447 4.550 0.007 0.000 0.290 659 Y C 1.984 177.806 175.900 -0.131 0.000 1.137 659 Y CA 1.704 59.587 58.100 -0.362 0.000 1.163 659 Y CB -0.304 37.608 38.460 -0.913 0.000 0.988 659 Y HN 0.206 nan 8.280 nan 0.000 0.518 660 L N -0.228 120.914 121.223 -0.135 0.000 2.083 660 L HA -0.243 4.101 4.340 0.007 0.000 0.209 660 L C 2.550 179.349 176.870 -0.118 0.000 1.083 660 L CA 1.578 56.331 54.840 -0.145 0.000 0.752 660 L CB -0.480 41.570 42.059 -0.015 0.000 0.899 660 L HN 0.180 nan 8.230 nan 0.000 0.433 661 R N -0.429 120.066 120.500 -0.008 0.000 2.073 661 R HA -0.106 4.238 4.340 0.007 0.000 0.229 661 R C 2.303 178.629 176.300 0.044 0.000 1.120 661 R CA 0.899 57.038 56.100 0.065 0.000 0.967 661 R CB -0.284 30.123 30.300 0.179 0.000 0.862 661 R HN 0.308 nan 8.270 nan 0.000 0.436 662 L N 1.531 122.782 121.223 0.046 0.000 2.017 662 L HA -0.237 4.107 4.340 0.007 0.000 0.208 662 L C 2.234 179.030 176.870 -0.124 0.000 1.073 662 L CA 1.665 56.528 54.840 0.039 0.000 0.745 662 L CB -0.611 41.569 42.059 0.202 0.000 0.894 662 L HN 0.383 nan 8.230 nan 0.000 0.432 663 N N -0.922 117.554 118.700 -0.374 0.000 2.104 663 N HA -0.214 4.531 4.740 0.007 0.000 0.190 663 N C 1.504 176.918 175.510 -0.160 0.000 1.024 663 N CA 2.235 55.065 53.050 -0.368 0.000 0.853 663 N CB 0.067 38.196 38.487 -0.597 0.000 1.008 663 N HN 0.356 nan 8.380 nan 0.000 0.424 664 T N 2.027 116.513 114.554 -0.114 0.000 2.652 664 T HA -0.084 4.271 4.350 0.007 0.000 0.267 664 T C 2.070 176.753 174.700 -0.028 0.000 1.039 664 T CA 1.042 63.110 62.100 -0.052 0.000 1.153 664 T CB -0.269 68.583 68.868 -0.027 0.000 0.863 664 T HN 0.199 nan 8.240 nan 0.000 0.428 665 L N 0.365 121.582 121.223 -0.011 0.000 2.083 665 L HA -0.110 4.234 4.340 0.007 0.000 0.209 665 L C 2.895 179.760 176.870 -0.009 0.000 1.083 665 L CA 0.909 55.751 54.840 0.004 0.000 0.752 665 L CB -0.681 41.394 42.059 0.027 0.000 0.899 665 L HN 0.405 nan 8.230 nan 0.000 0.433 666 C N -0.189 119.101 119.300 -0.016 0.000 2.440 666 C HA -0.094 4.370 4.460 0.007 0.000 0.278 666 C C 2.672 177.661 174.990 -0.002 0.000 1.295 666 C CA 0.340 59.355 59.018 -0.005 0.000 1.738 666 C CB -0.679 27.062 27.740 0.002 0.000 1.987 666 C HN 0.507 nan 8.230 nan 0.000 0.492 667 E N 0.884 121.074 120.200 -0.016 0.000 2.077 667 E HA -0.186 4.169 4.350 0.007 0.000 0.193 667 E C 2.160 178.756 176.600 -0.006 0.000 0.989 667 E CA 1.145 57.538 56.400 -0.011 0.000 0.800 667 E CB -0.375 29.314 29.700 -0.019 0.000 0.746 667 E HN 0.652 nan 8.360 nan 0.000 0.452 668 R N -0.285 120.210 120.500 -0.008 0.000 2.119 668 R HA -0.004 4.340 4.340 0.007 0.000 0.222 668 R C 1.922 178.221 176.300 -0.002 0.000 1.088 668 R CA 0.608 56.704 56.100 -0.006 0.000 0.984 668 R CB 0.082 30.377 30.300 -0.009 0.000 0.884 668 R HN 0.043 nan 8.270 nan 0.000 0.447 669 L N -0.996 120.227 121.223 0.001 0.000 2.500 669 L HA 0.182 4.526 4.340 0.007 0.000 0.219 669 L C 0.862 177.748 176.870 0.028 0.000 1.057 669 L CA 1.202 56.044 54.840 0.004 0.000 0.854 669 L CB 0.425 42.476 42.059 -0.012 0.000 1.078 669 L HN 0.048 nan 8.230 nan 0.000 0.480 670 L N -1.770 119.475 121.223 0.038 0.000 3.288 670 L HA 0.242 4.587 4.340 0.007 0.000 0.293 670 L C 1.613 178.526 176.870 0.071 0.000 1.294 670 L CA 0.040 54.930 54.840 0.084 0.000 1.006 670 L CB 0.587 42.690 42.059 0.073 0.000 1.407 670 L HN -0.035 nan 8.230 nan 0.000 0.592 671 S N 0.968 116.686 115.700 0.030 0.000 2.423 671 S HA -0.142 4.332 4.470 0.007 0.000 0.231 671 S C 1.588 176.170 174.600 -0.030 0.000 1.014 671 S CA 1.464 59.667 58.200 0.004 0.000 0.965 671 S CB 0.127 63.324 63.200 -0.005 0.000 0.785 671 S HN 0.665 nan 8.310 nan 0.000 0.495 672 E N -0.462 119.691 120.200 -0.078 0.000 2.437 672 E HA 0.040 4.395 4.350 0.007 0.000 0.189 672 E C -0.606 175.696 176.600 -0.496 0.000 1.054 672 E CA 0.116 56.375 56.400 -0.236 0.000 0.874 672 E CB -0.219 29.326 29.700 -0.257 0.000 1.011 672 E HN 0.656 nan 8.360 nan 0.000 0.474 673 H N 0.793 119.868 119.070 0.007 0.000 2.429 673 H HA 0.161 4.721 4.556 0.007 0.000 0.231 673 H C -1.995 173.348 175.328 0.025 0.000 1.416 673 H CA -1.560 54.496 56.048 0.013 0.000 1.443 673 H CB 1.164 30.929 29.762 0.005 0.000 1.591 673 H HN 0.043 nan 8.280 nan 0.000 0.507 674 P HA -0.173 nan 4.420 nan 0.000 0.223 674 P C 1.344 178.709 177.300 0.108 0.000 1.151 674 P CA 0.985 64.133 63.100 0.081 0.000 0.787 674 P CB 0.614 32.345 31.700 0.051 0.000 0.788 675 E N 0.808 121.080 120.200 0.119 0.000 2.347 675 E HA -0.095 4.259 4.350 0.007 0.000 0.196 675 E C 1.892 178.580 176.600 0.146 0.000 1.008 675 E CA 0.581 57.060 56.400 0.132 0.000 0.852 675 E CB -1.163 28.604 29.700 0.112 0.000 0.783 675 E HN 0.304 nan 8.360 nan 0.000 0.505 676 L N 0.706 122.006 121.223 0.129 0.000 2.156 676 L HA -0.059 4.286 4.340 0.007 0.000 0.208 676 L C 2.798 179.751 176.870 0.139 0.000 1.095 676 L CA 1.313 56.215 54.840 0.103 0.000 0.770 676 L CB -0.428 41.667 42.059 0.060 0.000 0.914 676 L HN 0.179 nan 8.230 nan 0.000 0.439 677 E N -0.209 120.088 120.200 0.162 0.000 2.058 677 E HA -0.313 4.042 4.350 0.007 0.000 0.194 677 E C 2.225 179.032 176.600 0.345 0.000 0.997 677 E CA 1.435 57.955 56.400 0.200 0.000 0.801 677 E CB -0.002 29.787 29.700 0.148 0.000 0.746 677 E HN 0.421 nan 8.360 nan 0.000 0.450 678 H N 0.470 119.682 119.070 0.236 0.000 2.389 678 H HA -0.055 4.505 4.556 0.007 0.000 0.299 678 H C 2.084 177.581 175.328 0.281 0.000 1.081 678 H CA 1.542 57.765 56.048 0.292 0.000 1.345 678 H CB -0.167 29.720 29.762 0.209 0.000 1.393 678 H HN 0.238 nan 8.280 nan 0.000 0.520 679 I N -0.223 120.521 120.570 0.289 0.000 2.202 679 I HA -0.246 3.928 4.170 0.007 0.000 0.242 679 I C 2.433 178.578 176.117 0.046 0.000 1.091 679 I CA 1.101 62.479 61.300 0.131 0.000 1.368 679 I CB -0.285 37.757 38.000 0.069 0.000 1.058 679 I HN 0.122 nan 8.210 nan 0.000 0.410 680 I N 0.098 120.727 120.570 0.098 0.000 2.264 680 I HA -0.338 3.837 4.170 0.007 0.000 0.248 680 I C 2.496 178.777 176.117 0.275 0.000 1.111 680 I CA 1.597 62.956 61.300 0.097 0.000 1.382 680 I CB -0.509 37.553 38.000 0.105 0.000 1.060 680 I HN 0.525 nan 8.210 nan 0.000 0.418 681 W N 2.042 123.497 121.300 0.258 0.000 2.338 681 W HA -0.246 4.418 4.660 0.007 0.000 0.304 681 W C 2.284 178.985 176.519 0.303 0.000 1.212 681 W CA 1.955 59.511 57.345 0.351 0.000 1.264 681 W CB -0.344 29.350 29.460 0.391 0.000 1.142 681 W HN 0.100 nan 8.180 nan 0.000 0.512 682 T N 2.247 116.851 114.554 0.083 0.000 2.684 682 T HA -0.270 4.084 4.350 0.007 0.000 0.267 682 T C 1.955 176.721 174.700 0.111 0.000 1.036 682 T CA 1.754 63.887 62.100 0.054 0.000 1.148 682 T CB -0.831 68.174 68.868 0.229 0.000 0.863 682 T HN 0.178 nan 8.240 nan 0.000 0.436 683 L N -0.024 121.200 121.223 0.002 0.000 1.994 683 L HA -0.090 4.254 4.340 0.007 0.000 0.208 683 L C 2.395 179.361 176.870 0.160 0.000 1.071 683 L CA 1.711 56.569 54.840 0.029 0.000 0.745 683 L CB -0.460 41.514 42.059 -0.141 0.000 0.892 683 L HN 0.209 nan 8.230 nan 0.000 0.431 684 F N 0.896 120.805 119.950 -0.068 0.000 2.065 684 F HA -0.306 4.226 4.527 0.007 0.000 0.298 684 F C 2.761 178.423 175.800 -0.229 0.000 1.112 684 F CA 1.980 59.946 58.000 -0.057 0.000 1.212 684 F CB -0.943 38.076 39.000 0.030 0.000 0.975 684 F HN 0.262 nan 8.300 nan 0.000 0.476 685 Q N -0.160 119.257 119.800 -0.639 0.000 2.050 685 Q HA -0.238 4.106 4.340 0.007 0.000 0.202 685 Q C 2.223 178.048 176.000 -0.292 0.000 0.980 685 Q CA 2.159 57.444 55.803 -0.864 0.000 0.840 685 Q CB -0.636 27.205 28.738 -1.495 0.000 0.898 685 Q HN 0.566 nan 8.270 nan 0.000 0.424 686 H N -0.601 118.372 119.070 -0.161 0.000 2.423 686 H HA -0.030 4.531 4.556 0.007 0.000 0.297 686 H C 2.086 177.456 175.328 0.071 0.000 1.075 686 H CA 1.932 57.972 56.048 -0.013 0.000 1.342 686 H CB -0.021 29.751 29.762 0.016 0.000 1.395 686 H HN 0.255 nan 8.280 nan 0.000 0.530 687 T N 0.519 115.200 114.554 0.210 0.000 2.737 687 T HA -0.106 4.249 4.350 0.007 0.000 0.265 687 T C 2.162 177.013 174.700 0.251 0.000 1.038 687 T CA 1.061 63.282 62.100 0.202 0.000 1.144 687 T CB -0.306 68.707 68.868 0.242 0.000 0.866 687 T HN 0.196 nan 8.240 nan 0.000 0.434 688 L N 0.760 122.151 121.223 0.280 0.000 2.042 688 L HA -0.171 4.174 4.340 0.007 0.000 0.210 688 L C 2.908 180.106 176.870 0.548 0.000 1.076 688 L CA 1.508 56.565 54.840 0.362 0.000 0.749 688 L CB -0.504 41.762 42.059 0.345 0.000 0.893 688 L HN 0.331 nan 8.230 nan 0.000 0.432 689 Q N 0.188 120.228 119.800 0.399 0.000 2.096 689 Q HA -0.136 4.208 4.340 0.007 0.000 0.197 689 Q C 1.473 177.662 176.000 0.315 0.000 0.964 689 Q CA 1.681 57.639 55.803 0.259 0.000 0.838 689 Q CB 0.223 29.013 28.738 0.087 0.000 0.906 689 Q HN 0.603 nan 8.270 nan 0.000 0.444 690 N N -0.942 117.923 118.700 0.275 0.000 2.273 690 N HA 0.037 4.781 4.740 0.007 0.000 0.192 690 N C -0.284 175.292 175.510 0.110 0.000 1.132 690 N CA 0.051 53.238 53.050 0.230 0.000 0.887 690 N CB 0.875 39.454 38.487 0.152 0.000 1.048 690 N HN 0.018 nan 8.380 nan 0.000 0.490 691 E N 0.744 121.001 120.200 0.096 0.000 3.167 691 E HA 0.047 4.401 4.350 0.007 0.000 0.210 691 E C -0.062 176.529 176.600 -0.015 0.000 1.004 691 E CA -0.303 56.058 56.400 -0.064 0.000 1.256 691 E CB 0.024 29.699 29.700 -0.041 0.000 1.193 691 E HN 0.562 nan 8.360 nan 0.000 0.448 692 Y N -0.121 120.327 120.300 0.248 0.000 2.384 692 Y HA -0.032 4.523 4.550 0.007 0.000 0.289 692 Y C 1.678 177.817 175.900 0.398 0.000 1.152 692 Y CA 0.597 58.916 58.100 0.366 0.000 1.258 692 Y CB -0.189 38.591 38.460 0.534 0.000 0.979 692 Y HN -0.064 nan 8.280 nan 0.000 0.549 693 E N 0.683 120.871 120.200 -0.020 0.000 2.204 693 E HA -0.122 4.232 4.350 0.007 0.000 0.195 693 E C 1.931 178.600 176.600 0.116 0.000 0.990 693 E CA 0.595 57.034 56.400 0.065 0.000 0.821 693 E CB -0.187 29.445 29.700 -0.113 0.000 0.750 693 E HN 0.451 nan 8.360 nan 0.000 0.477 694 L N 0.324 121.620 121.223 0.123 0.000 2.261 694 L HA -0.118 4.226 4.340 0.007 0.000 0.216 694 L C 2.096 179.096 176.870 0.217 0.000 1.114 694 L CA 1.257 56.222 54.840 0.209 0.000 0.777 694 L CB -0.547 41.660 42.059 0.247 0.000 0.910 694 L HN 0.152 nan 8.230 nan 0.000 0.440 695 M N -1.332 118.389 119.600 0.202 0.000 2.558 695 M HA -0.011 4.473 4.480 0.007 0.000 0.255 695 M C 0.956 177.449 176.300 0.323 0.000 1.113 695 M CA 0.276 55.641 55.300 0.108 0.000 1.097 695 M CB -0.684 31.749 32.600 -0.279 0.000 1.426 695 M HN 0.113 nan 8.290 nan 0.000 0.488 696 R N 2.327 123.045 120.500 0.362 0.000 2.446 696 R HA -0.058 4.286 4.340 0.007 0.000 0.314 696 R C -0.413 175.997 176.300 0.184 0.000 1.003 696 R CA 0.561 56.833 56.100 0.287 0.000 1.018 696 R CB -0.028 30.204 30.300 -0.113 0.000 0.945 696 R HN 0.269 nan 8.270 nan 0.000 0.419 697 D N 2.083 122.632 120.400 0.248 0.000 2.911 697 D HA -0.210 4.434 4.640 0.007 0.000 0.227 697 D C -0.386 176.002 176.300 0.147 0.000 1.164 697 D CA 1.227 55.338 54.000 0.185 0.000 0.782 697 D CB -0.390 40.483 40.800 0.123 0.000 1.094 697 D HN 0.665 nan 8.370 nan 0.000 0.425 698 R N -0.919 119.667 120.500 0.143 0.000 3.076 698 R HA 0.552 4.896 4.340 0.007 0.000 0.239 698 R C -0.084 176.282 176.300 0.109 0.000 1.392 698 R CA -0.740 55.395 56.100 0.057 0.000 1.044 698 R CB 1.657 31.908 30.300 -0.083 0.000 1.389 698 R HN 0.074 nan 8.270 nan 0.000 0.498 699 H N 0.863 119.905 119.070 -0.047 0.000 2.589 699 H HA 0.144 4.705 4.556 0.007 0.000 0.351 699 H C 0.506 175.816 175.328 -0.030 0.000 1.074 699 H CA -0.434 55.614 56.048 -0.000 0.000 1.203 699 H CB 1.975 31.751 29.762 0.024 0.000 1.558 699 H HN 0.427 nan 8.280 nan 0.000 0.522 700 L N 3.842 125.096 121.223 0.053 0.000 2.064 700 L HA -0.219 4.125 4.340 0.007 0.000 0.216 700 L C 1.259 178.323 176.870 0.324 0.000 1.077 700 L CA 2.130 57.062 54.840 0.154 0.000 0.766 700 L CB -0.264 41.866 42.059 0.118 0.000 0.890 700 L HN 0.636 nan 8.230 nan 0.000 0.435 701 D N -1.270 119.418 120.400 0.481 0.000 2.224 701 D HA -0.151 4.493 4.640 0.007 0.000 0.205 701 D C 2.214 178.464 176.300 -0.084 0.000 0.965 701 D CA 0.907 55.020 54.000 0.187 0.000 0.852 701 D CB -0.036 40.875 40.800 0.185 0.000 0.947 701 D HN 0.555 nan 8.370 nan 0.000 0.494 702 Q N -0.126 119.643 119.800 -0.051 0.000 2.079 702 Q HA -0.062 4.283 4.340 0.007 0.000 0.200 702 Q C 2.015 177.991 176.000 -0.040 0.000 0.974 702 Q CA 0.631 56.368 55.803 -0.111 0.000 0.840 702 Q CB 0.160 28.775 28.738 -0.205 0.000 0.898 702 Q HN 0.240 nan 8.270 nan 0.000 0.430 703 I N 0.623 121.204 120.570 0.018 0.000 2.226 703 I HA -0.269 3.905 4.170 0.007 0.000 0.245 703 I C 2.315 178.195 176.117 -0.394 0.000 1.100 703 I CA 1.394 62.726 61.300 0.053 0.000 1.374 703 I CB -1.058 37.106 38.000 0.274 0.000 1.057 703 I HN 0.405 nan 8.210 nan 0.000 0.413 704 M N 0.346 119.549 119.600 -0.661 0.000 2.065 704 M HA -0.278 4.206 4.480 0.007 0.000 0.259 704 M C 2.463 178.472 176.300 -0.485 0.000 1.071 704 M CA 2.059 56.766 55.300 -0.988 0.000 1.109 704 M CB -0.080 32.262 32.600 -0.430 0.000 1.313 704 M HN 0.070 nan 8.290 nan 0.000 0.408 705 M N -0.684 118.739 119.600 -0.295 0.000 2.159 705 M HA -0.244 4.241 4.480 0.007 0.000 0.263 705 M C 2.278 178.402 176.300 -0.295 0.000 1.063 705 M CA 1.409 56.569 55.300 -0.234 0.000 1.110 705 M CB -0.619 31.927 32.600 -0.090 0.000 1.374 705 M HN 0.511 nan 8.290 nan 0.000 0.411 706 C N -0.392 118.750 119.300 -0.263 0.000 2.440 706 C HA -0.076 4.388 4.460 0.007 0.000 0.278 706 C C 2.995 177.711 174.990 -0.458 0.000 1.295 706 C CA 0.978 59.718 59.018 -0.463 0.000 1.738 706 C CB -0.879 26.238 27.740 -1.039 0.000 1.987 706 C HN 0.542 nan 8.230 nan 0.000 0.492 707 S N 0.948 116.465 115.700 -0.304 0.000 2.356 707 S HA -0.177 4.297 4.470 0.007 0.000 0.223 707 S C 1.833 176.380 174.600 -0.088 0.000 1.032 707 S CA 1.595 59.779 58.200 -0.028 0.000 1.005 707 S CB -0.356 62.812 63.200 -0.054 0.000 0.867 707 S HN 0.572 nan 8.310 nan 0.000 0.449 708 M N -0.209 119.289 119.600 -0.169 0.000 2.073 708 M HA -0.204 4.280 4.480 0.007 0.000 0.258 708 M C 2.113 178.296 176.300 -0.196 0.000 1.070 708 M CA 1.953 57.157 55.300 -0.160 0.000 1.103 708 M CB -0.637 31.852 32.600 -0.186 0.000 1.321 708 M HN 0.370 nan 8.290 nan 0.000 0.405 709 Y N 0.623 120.629 120.300 -0.491 0.000 2.181 709 Y HA -0.184 4.370 4.550 0.007 0.000 0.288 709 Y C 2.352 178.007 175.900 -0.408 0.000 1.146 709 Y CA 1.597 59.317 58.100 -0.634 0.000 1.164 709 Y CB -0.452 37.319 38.460 -1.149 0.000 0.982 709 Y HN 0.209 nan 8.280 nan 0.000 0.515 710 G N 0.526 109.215 108.800 -0.184 0.000 2.421 710 G HA2 -0.240 3.724 3.960 0.007 0.000 0.216 710 G HA3 -0.240 3.724 3.960 0.007 0.000 0.216 710 G C 1.485 176.355 174.900 -0.050 0.000 1.171 710 G CA 1.127 46.263 45.100 0.059 0.000 0.775 710 G HN 0.352 nan 8.290 nan 0.000 0.543 711 I N 1.084 121.605 120.570 -0.083 0.000 2.226 711 I HA -0.137 4.037 4.170 0.007 0.000 0.245 711 I C 2.957 178.993 176.117 -0.135 0.000 1.100 711 I CA 0.539 61.767 61.300 -0.120 0.000 1.374 711 I CB -1.314 36.595 38.000 -0.151 0.000 1.057 711 I HN 0.180 nan 8.210 nan 0.000 0.413 712 C N 0.789 119.978 119.300 -0.185 0.000 2.413 712 C HA -0.164 4.300 4.460 0.007 0.000 0.277 712 C C 2.798 177.651 174.990 -0.228 0.000 1.265 712 C CA 0.662 59.551 59.018 -0.214 0.000 1.752 712 C CB -0.886 26.709 27.740 -0.241 0.000 1.998 712 C HN 0.461 nan 8.230 nan 0.000 0.489 713 K N -0.028 120.201 120.400 -0.284 0.000 2.026 713 K HA -0.132 4.192 4.320 0.007 0.000 0.208 713 K C 1.979 178.504 176.600 -0.125 0.000 1.048 713 K CA 1.173 57.315 56.287 -0.242 0.000 0.929 713 K CB -0.508 31.824 32.500 -0.280 0.000 0.713 713 K HN 0.358 nan 8.250 nan 0.000 0.439 714 V N 1.438 121.303 119.914 -0.082 0.000 2.871 714 V HA -0.102 4.022 4.120 0.007 0.000 0.256 714 V C 1.421 177.495 176.094 -0.033 0.000 1.082 714 V CA 1.421 63.702 62.300 -0.032 0.000 1.105 714 V CB -0.124 31.709 31.823 0.017 0.000 0.713 714 V HN 0.184 nan 8.190 nan 0.000 0.473 715 K N 0.413 120.776 120.400 -0.062 0.000 2.387 715 K HA 0.139 4.463 4.320 0.007 0.000 0.198 715 K C 0.743 177.292 176.600 -0.085 0.000 1.022 715 K CA 0.128 56.379 56.287 -0.060 0.000 1.128 715 K CB -0.331 32.129 32.500 -0.068 0.000 0.853 715 K HN 0.497 nan 8.250 nan 0.000 0.523 716 N N 1.351 119.995 118.700 -0.093 0.000 2.738 716 N HA -0.173 4.571 4.740 0.007 0.000 0.249 716 N C -1.199 174.236 175.510 -0.124 0.000 1.047 716 N CA 0.405 53.400 53.050 -0.092 0.000 0.707 716 N CB -0.929 37.524 38.487 -0.057 0.000 0.937 716 N HN 0.104 nan 8.380 nan 0.000 0.545 717 I N 0.038 120.503 120.570 -0.174 0.000 2.474 717 I HA 0.249 4.423 4.170 0.007 0.000 0.294 717 I C 1.365 177.378 176.117 -0.174 0.000 1.005 717 I CA -0.629 60.536 61.300 -0.226 0.000 1.113 717 I CB 1.485 39.265 38.000 -0.366 0.000 1.289 717 I HN -0.020 nan 8.210 nan 0.000 0.436 718 D N 3.743 124.069 120.400 -0.123 0.000 2.143 718 D HA -0.142 4.502 4.640 0.007 0.000 0.230 718 D C 0.806 177.050 176.300 -0.095 0.000 1.058 718 D CA 1.117 55.066 54.000 -0.085 0.000 0.947 718 D CB -0.209 40.568 40.800 -0.039 0.000 1.269 718 D HN 0.392 nan 8.370 nan 0.000 0.498 719 L N 0.118 121.304 121.223 -0.062 0.000 3.460 719 L HA -0.244 4.101 4.340 0.007 0.000 0.626 719 L C -0.395 176.481 176.870 0.010 0.000 1.036 719 L CA 0.619 55.428 54.840 -0.051 0.000 1.167 719 L CB -0.897 41.107 42.059 -0.092 0.000 1.331 719 L HN 0.079 nan 8.230 nan 0.000 0.754 720 K N 3.183 123.602 120.400 0.031 0.000 2.258 720 K HA 0.120 4.444 4.320 0.007 0.000 0.264 720 K C 1.030 177.639 176.600 0.015 0.000 1.007 720 K CA -0.431 55.911 56.287 0.091 0.000 0.941 720 K CB 0.359 32.889 32.500 0.049 0.000 0.966 720 K HN 0.334 nan 8.250 nan 0.000 0.480 721 F N 1.999 121.834 119.950 -0.192 0.000 2.269 721 F HA -0.146 4.385 4.527 0.007 0.000 0.301 721 F C 2.132 177.747 175.800 -0.308 0.000 1.082 721 F CA 1.339 59.062 58.000 -0.462 0.000 1.360 721 F CB -0.121 38.416 39.000 -0.772 0.000 1.041 721 F HN 0.532 nan 8.300 nan 0.000 0.512 722 K N 0.858 121.264 120.400 0.011 0.000 2.063 722 K HA -0.170 4.155 4.320 0.007 0.000 0.208 722 K C 1.899 178.460 176.600 -0.064 0.000 1.048 722 K CA 1.841 58.100 56.287 -0.046 0.000 0.928 722 K CB -0.607 31.879 32.500 -0.023 0.000 0.713 722 K HN 0.336 nan 8.250 nan 0.000 0.442 723 I N 0.194 120.736 120.570 -0.046 0.000 2.202 723 I HA -0.244 3.930 4.170 0.007 0.000 0.242 723 I C 2.169 178.244 176.117 -0.069 0.000 1.091 723 I CA 1.181 62.451 61.300 -0.049 0.000 1.368 723 I CB -0.257 37.722 38.000 -0.036 0.000 1.058 723 I HN 0.113 nan 8.210 nan 0.000 0.410 724 I N -0.007 120.503 120.570 -0.099 0.000 2.127 724 I HA -0.289 3.885 4.170 0.007 0.000 0.241 724 I C 2.602 178.666 176.117 -0.089 0.000 1.075 724 I CA 1.357 62.587 61.300 -0.116 0.000 1.334 724 I CB -0.468 37.378 38.000 -0.258 0.000 1.040 724 I HN 0.028 nan 8.210 nan 0.000 0.405 725 V N 0.627 120.443 119.914 -0.163 0.000 2.407 725 V HA -0.273 3.851 4.120 0.007 0.000 0.248 725 V C 2.491 178.385 176.094 -0.334 0.000 1.055 725 V CA 2.491 64.512 62.300 -0.466 0.000 1.049 725 V CB -0.638 30.691 31.823 -0.824 0.000 0.662 725 V HN 0.508 nan 8.190 nan 0.000 0.455 726 T N 0.005 114.454 114.554 -0.176 0.000 2.821 726 T HA -0.089 4.265 4.350 0.007 0.000 0.267 726 T C 1.999 176.683 174.700 -0.027 0.000 1.046 726 T CA 1.378 63.433 62.100 -0.076 0.000 1.139 726 T CB -0.327 68.512 68.868 -0.049 0.000 0.871 726 T HN 0.568 nan 8.240 nan 0.000 0.454 727 A N 0.623 123.432 122.820 -0.019 0.000 1.930 727 A HA -0.060 4.265 4.320 0.007 0.000 0.217 727 A C 2.067 179.669 177.584 0.031 0.000 1.175 727 A CA 1.288 53.327 52.037 0.002 0.000 0.627 727 A CB -1.011 17.991 19.000 0.002 0.000 0.815 727 A HN 0.547 nan 8.150 nan 0.000 0.443 728 Y N 1.855 122.118 120.300 -0.061 0.000 2.151 728 Y HA -0.303 4.252 4.550 0.007 0.000 0.284 728 Y C 2.329 178.258 175.900 0.048 0.000 1.166 728 Y CA 2.423 60.517 58.100 -0.011 0.000 1.163 728 Y CB -0.222 38.223 38.460 -0.025 0.000 0.974 728 Y HN 0.478 nan 8.280 nan 0.000 0.511 729 K N -0.923 119.469 120.400 -0.014 0.000 2.360 729 K HA -0.147 4.177 4.320 0.007 0.000 0.201 729 K C 0.865 177.401 176.600 -0.107 0.000 1.046 729 K CA 1.682 57.947 56.287 -0.036 0.000 0.945 729 K CB -0.259 32.325 32.500 0.141 0.000 0.750 729 K HN 0.237 nan 8.250 nan 0.000 0.464 730 D N 1.210 121.551 120.400 -0.100 0.000 2.355 730 D HA 0.085 4.729 4.640 0.007 0.000 0.218 730 D C 0.510 176.737 176.300 -0.122 0.000 1.004 730 D CA 0.273 54.220 54.000 -0.087 0.000 0.880 730 D CB 0.069 40.838 40.800 -0.051 0.000 0.911 730 D HN 0.211 nan 8.370 nan 0.000 0.528 731 L N 1.224 122.328 121.223 -0.199 0.000 2.426 731 L HA 0.067 4.411 4.340 0.007 0.000 0.271 731 L C -0.860 175.906 176.870 -0.172 0.000 1.169 731 L CA -1.367 53.365 54.840 -0.180 0.000 0.836 731 L CB 0.365 42.281 42.059 -0.240 0.000 1.112 731 L HN -0.207 nan 8.230 nan 0.000 0.465 732 P HA -0.212 nan 4.420 nan 0.000 0.219 732 P C 0.713 177.743 177.300 -0.450 0.000 1.161 732 P CA 1.723 64.638 63.100 -0.308 0.000 0.909 732 P CB 0.080 31.604 31.700 -0.292 0.000 0.793 733 H N -2.631 116.441 119.070 0.004 0.000 2.512 733 H HA 0.502 5.063 4.556 0.007 0.000 0.276 733 H C 0.341 175.675 175.328 0.011 0.000 1.126 733 H CA -0.551 55.516 56.048 0.030 0.000 1.060 733 H CB 0.096 29.908 29.762 0.083 0.000 1.646 733 H HN 0.065 nan 8.280 nan 0.000 0.571 734 A N 1.481 124.274 122.820 -0.045 0.000 2.425 734 A HA 0.419 4.743 4.320 0.007 0.000 0.249 734 A C 0.291 177.850 177.584 -0.042 0.000 1.084 734 A CA -0.021 51.911 52.037 -0.176 0.000 0.781 734 A CB 0.512 19.099 19.000 -0.689 0.000 1.019 734 A HN 0.119 nan 8.150 nan 0.000 0.490 735 V N 2.791 122.734 119.914 0.048 0.000 2.823 735 V HA 0.209 4.333 4.120 0.007 0.000 0.312 735 V C 0.705 176.785 176.094 -0.024 0.000 1.072 735 V CA -0.664 61.653 62.300 0.027 0.000 0.937 735 V CB 1.935 33.773 31.823 0.025 0.000 1.013 735 V HN 1.047 nan 8.190 nan 0.000 0.430 736 Q N 1.475 121.179 119.800 -0.160 0.000 2.170 736 Q HA -0.218 4.126 4.340 0.007 0.000 0.203 736 Q C 1.727 177.225 176.000 -0.838 0.000 0.976 736 Q CA 1.586 57.027 55.803 -0.603 0.000 0.858 736 Q CB 0.033 28.561 28.738 -0.351 0.000 0.907 736 Q HN 0.915 nan 8.270 nan 0.000 0.433 737 E N 0.741 120.704 120.200 -0.394 0.000 2.160 737 E HA -0.159 4.196 4.350 0.007 0.000 0.195 737 E C 1.475 177.898 176.600 -0.295 0.000 0.991 737 E CA 1.542 57.763 56.400 -0.298 0.000 0.810 737 E CB 0.127 29.734 29.700 -0.156 0.000 0.742 737 E HN 0.279 nan 8.360 nan 0.000 0.466 738 T N 0.002 114.393 114.554 -0.271 0.000 2.881 738 T HA -0.160 4.194 4.350 0.007 0.000 0.270 738 T C 1.176 175.762 174.700 -0.190 0.000 1.068 738 T CA 1.517 63.487 62.100 -0.216 0.000 1.131 738 T CB -0.280 68.465 68.868 -0.206 0.000 0.871 738 T HN 0.444 nan 8.240 nan 0.000 0.479 739 F N -0.306 119.553 119.950 -0.151 0.000 2.724 739 F HA 0.558 5.089 4.527 0.007 0.000 0.306 739 F C 1.675 177.377 175.800 -0.163 0.000 1.100 739 F CA -0.626 57.249 58.000 -0.208 0.000 1.255 739 F CB -0.033 38.824 39.000 -0.238 0.000 1.072 739 F HN -0.114 nan 8.300 nan 0.000 0.589 740 K N 0.840 121.031 120.400 -0.349 0.000 2.186 740 K HA 0.113 4.437 4.320 0.007 0.000 0.202 740 K C 0.625 177.171 176.600 -0.090 0.000 1.052 740 K CA 0.414 56.591 56.287 -0.183 0.000 0.965 740 K CB 0.256 32.592 32.500 -0.273 0.000 0.746 740 K HN 0.094 nan 8.250 nan 0.000 0.457 741 R N 1.506 121.951 120.500 -0.092 0.000 2.407 741 R HA 0.248 4.592 4.340 0.007 0.000 0.298 741 R C -1.740 174.625 176.300 0.108 0.000 1.166 741 R CA -0.172 55.940 56.100 0.020 0.000 1.006 741 R CB 1.092 31.359 30.300 -0.056 0.000 1.145 741 R HN -0.166 nan 8.270 nan 0.000 0.538 742 V N 5.166 125.152 119.914 0.119 0.000 2.540 742 V HA 0.292 4.417 4.120 0.007 0.000 0.302 742 V C -0.147 175.890 176.094 -0.095 0.000 1.035 742 V CA -1.072 61.225 62.300 -0.005 0.000 0.873 742 V CB 1.746 33.479 31.823 -0.150 0.000 0.992 742 V HN 0.600 nan 8.190 nan 0.000 0.428 743 L N 5.821 126.859 121.223 -0.309 0.000 2.513 743 L HA 0.190 4.534 4.340 0.007 0.000 0.272 743 L C 0.545 177.250 176.870 -0.275 0.000 1.187 743 L CA 0.946 55.374 54.840 -0.686 0.000 0.895 743 L CB 0.031 41.770 42.059 -0.532 0.000 1.147 743 L HN 0.496 nan 8.230 nan 0.000 0.483 744 I N 2.562 122.989 120.570 -0.238 0.000 4.056 744 I HA 0.274 4.448 4.170 0.007 0.000 0.232 744 I C 0.482 176.575 176.117 -0.041 0.000 1.031 744 I CA 0.303 61.590 61.300 -0.022 0.000 1.571 744 I CB -0.801 37.197 38.000 -0.004 0.000 1.470 744 I HN 0.498 nan 8.210 nan 0.000 0.463 745 K N 0.305 120.662 120.400 -0.073 0.000 2.385 745 K HA 0.402 4.726 4.320 0.007 0.000 0.248 745 K C 0.042 176.600 176.600 -0.070 0.000 0.955 745 K CA -0.445 55.810 56.287 -0.053 0.000 0.816 745 K CB 2.279 34.763 32.500 -0.026 0.000 1.250 745 K HN 0.309 nan 8.250 nan 0.000 0.434 746 E N 0.995 121.166 120.200 -0.048 0.000 3.317 746 E HA -0.368 3.987 4.350 0.007 0.000 0.436 746 E C -0.361 176.220 176.600 -0.032 0.000 1.571 746 E CA 1.780 58.162 56.400 -0.029 0.000 1.219 746 E CB -0.538 29.155 29.700 -0.011 0.000 1.424 746 E HN 0.678 nan 8.360 nan 0.000 0.457 747 E N 1.377 121.578 120.200 0.002 0.000 3.157 747 E HA 0.190 4.545 4.350 0.007 0.000 0.203 747 E C -1.271 175.396 176.600 0.112 0.000 0.982 747 E CA -0.003 56.442 56.400 0.074 0.000 1.217 747 E CB 0.704 30.493 29.700 0.147 0.000 1.123 747 E HN 0.173 nan 8.360 nan 0.000 0.457 748 E N 0.536 120.718 120.200 -0.030 0.000 2.174 748 E HA 0.259 4.613 4.350 0.007 0.000 0.282 748 E C -1.025 175.498 176.600 -0.128 0.000 0.992 748 E CA -0.382 56.026 56.400 0.013 0.000 0.803 748 E CB 1.010 30.709 29.700 -0.003 0.000 1.090 748 E HN 0.110 nan 8.360 nan 0.000 0.396 749 Y N 1.511 121.815 120.300 0.006 0.000 2.446 749 Y HA 0.413 4.967 4.550 0.007 0.000 0.338 749 Y C 0.297 176.196 175.900 -0.001 0.000 1.055 749 Y CA -0.530 57.569 58.100 -0.001 0.000 1.101 749 Y CB 1.648 40.097 38.460 -0.017 0.000 1.221 749 Y HN 0.487 nan 8.280 nan 0.000 0.460 750 D N -0.903 119.567 120.400 0.117 0.000 2.759 750 D HA 0.250 4.895 4.640 0.007 0.000 0.321 750 D C -0.958 175.369 176.300 0.045 0.000 1.267 750 D CA -0.369 53.672 54.000 0.069 0.000 0.933 750 D CB 1.786 42.615 40.800 0.049 0.000 1.431 750 D HN 0.464 nan 8.370 nan 0.000 0.504 751 S N -0.181 115.528 115.700 0.014 0.000 2.589 751 S HA 0.137 4.611 4.470 0.007 0.000 0.265 751 S C 1.739 176.306 174.600 -0.055 0.000 1.342 751 S CA -0.476 57.706 58.200 -0.029 0.000 1.005 751 S CB 0.640 63.809 63.200 -0.053 0.000 0.909 751 S HN 0.539 nan 8.310 nan 0.000 0.555 752 I N 0.882 121.357 120.570 -0.159 0.000 2.264 752 I HA -0.181 3.993 4.170 0.007 0.000 0.248 752 I C 1.830 177.759 176.117 -0.312 0.000 1.111 752 I CA 1.420 62.573 61.300 -0.245 0.000 1.382 752 I CB -0.212 37.506 38.000 -0.470 0.000 1.060 752 I HN 0.738 nan 8.210 nan 0.000 0.418 753 I N -0.476 119.808 120.570 -0.477 0.000 2.226 753 I HA -0.268 3.906 4.170 0.007 0.000 0.245 753 I C 2.426 178.569 176.117 0.043 0.000 1.100 753 I CA 1.059 62.213 61.300 -0.242 0.000 1.374 753 I CB -0.649 37.232 38.000 -0.200 0.000 1.057 753 I HN 0.054 nan 8.210 nan 0.000 0.413 754 V N 0.916 120.847 119.914 0.028 0.000 2.407 754 V HA -0.285 3.839 4.120 0.007 0.000 0.248 754 V C 2.323 178.486 176.094 0.115 0.000 1.055 754 V CA 1.912 64.255 62.300 0.072 0.000 1.049 754 V CB -0.736 31.118 31.823 0.051 0.000 0.662 754 V HN 0.407 nan 8.190 nan 0.000 0.455 755 F N 0.376 120.331 119.950 0.010 0.000 2.134 755 F HA -0.227 4.304 4.527 0.007 0.000 0.299 755 F C 2.302 178.176 175.800 0.124 0.000 1.097 755 F CA 1.851 59.874 58.000 0.039 0.000 1.264 755 F CB -0.655 38.350 39.000 0.010 0.000 1.001 755 F HN 0.265 nan 8.300 nan 0.000 0.479 756 Y N 1.483 121.698 120.300 -0.142 0.000 2.128 756 Y HA -0.264 4.290 4.550 0.007 0.000 0.284 756 Y C 2.310 178.195 175.900 -0.025 0.000 1.154 756 Y CA 2.391 60.419 58.100 -0.120 0.000 1.149 756 Y CB -0.803 37.746 38.460 0.147 0.000 0.976 756 Y HN 0.098 nan 8.280 nan 0.000 0.505 757 N N -0.587 118.124 118.700 0.018 0.000 2.250 757 N HA -0.109 4.635 4.740 0.007 0.000 0.181 757 N C 1.885 177.326 175.510 -0.114 0.000 1.017 757 N CA 1.582 54.608 53.050 -0.040 0.000 0.866 757 N CB -0.211 38.351 38.487 0.126 0.000 0.985 757 N HN 0.523 nan 8.380 nan 0.000 0.429 758 S N -0.912 114.733 115.700 -0.092 0.000 2.492 758 S HA 0.151 4.625 4.470 0.007 0.000 0.218 758 S C 1.838 176.368 174.600 -0.117 0.000 1.016 758 S CA 0.008 58.161 58.200 -0.078 0.000 0.916 758 S CB 0.215 63.401 63.200 -0.024 0.000 0.791 758 S HN -0.025 nan 8.310 nan 0.000 0.513 759 V N -0.046 119.745 119.914 -0.205 0.000 2.950 759 V HA 0.283 4.407 4.120 0.007 0.000 0.231 759 V C 1.754 177.657 176.094 -0.319 0.000 1.205 759 V CA 0.475 62.647 62.300 -0.214 0.000 1.239 759 V CB -0.989 30.781 31.823 -0.088 0.000 1.050 759 V HN 0.405 nan 8.190 nan 0.000 0.498 760 F N 0.655 120.139 119.950 -0.777 0.000 2.046 760 F HA -0.273 4.258 4.527 0.007 0.000 0.297 760 F C 2.401 177.949 175.800 -0.421 0.000 1.123 760 F CA 2.657 60.282 58.000 -0.625 0.000 1.199 760 F CB -0.187 38.365 39.000 -0.746 0.000 0.972 760 F HN 0.093 nan 8.300 nan 0.000 0.474 761 M N 0.641 120.022 119.600 -0.364 0.000 2.117 761 M HA -0.219 4.265 4.480 0.007 0.000 0.262 761 M C 2.327 178.464 176.300 -0.271 0.000 1.065 761 M CA 1.824 56.903 55.300 -0.369 0.000 1.114 761 M CB -0.979 31.350 32.600 -0.452 0.000 1.361 761 M HN 0.438 nan 8.290 nan 0.000 0.408 762 Q N -0.852 118.808 119.800 -0.233 0.000 2.152 762 Q HA -0.281 4.063 4.340 0.007 0.000 0.206 762 Q C 2.010 177.907 176.000 -0.171 0.000 0.985 762 Q CA 1.927 57.629 55.803 -0.168 0.000 0.863 762 Q CB -0.087 28.569 28.738 -0.137 0.000 0.904 762 Q HN 0.301 nan 8.270 nan 0.000 0.422 763 R N -0.290 120.076 120.500 -0.224 0.000 2.140 763 R HA 0.173 4.517 4.340 0.007 0.000 0.213 763 R C 1.406 177.562 176.300 -0.239 0.000 1.059 763 R CA 0.959 56.930 56.100 -0.215 0.000 1.000 763 R CB 0.240 30.407 30.300 -0.223 0.000 0.910 763 R HN 0.356 nan 8.270 nan 0.000 0.455 764 L N 0.693 121.719 121.223 -0.328 0.000 2.906 764 L HA 0.200 4.545 4.340 0.007 0.000 0.255 764 L C 1.413 178.173 176.870 -0.183 0.000 1.166 764 L CA -0.144 54.514 54.840 -0.303 0.000 0.977 764 L CB 0.231 41.965 42.059 -0.541 0.000 1.313 764 L HN 0.105 nan 8.230 nan 0.000 0.549 765 K N 0.124 120.428 120.400 -0.159 0.000 2.020 765 K HA -0.226 4.098 4.320 0.007 0.000 0.212 765 K C 1.924 178.490 176.600 -0.057 0.000 1.050 765 K CA 2.149 58.379 56.287 -0.095 0.000 0.929 765 K CB -1.114 31.331 32.500 -0.092 0.000 0.714 765 K HN 0.295 nan 8.250 nan 0.000 0.443 766 T N -0.934 113.581 114.554 -0.065 0.000 2.777 766 T HA -0.186 4.168 4.350 0.007 0.000 0.266 766 T C 1.902 176.574 174.700 -0.046 0.000 1.040 766 T CA 1.515 63.584 62.100 -0.052 0.000 1.141 766 T CB -0.592 68.241 68.868 -0.058 0.000 0.868 766 T HN 0.385 nan 8.240 nan 0.000 0.444 767 N N 1.175 119.848 118.700 -0.044 0.000 2.166 767 N HA 0.023 4.768 4.740 0.007 0.000 0.186 767 N C 1.771 177.336 175.510 0.091 0.000 1.019 767 N CA 1.214 54.252 53.050 -0.020 0.000 0.856 767 N CB -0.488 37.992 38.487 -0.012 0.000 0.993 767 N HN 0.533 nan 8.380 nan 0.000 0.426 768 I N -0.100 120.547 120.570 0.128 0.000 2.353 768 I HA -0.183 3.991 4.170 0.007 0.000 0.248 768 I C 1.826 178.065 176.117 0.204 0.000 1.119 768 I CA 0.564 62.016 61.300 0.253 0.000 1.417 768 I CB -0.194 37.880 38.000 0.124 0.000 1.078 768 I HN 0.195 nan 8.210 nan 0.000 0.421 769 L N 0.284 121.550 121.223 0.071 0.000 2.187 769 L HA -0.257 4.087 4.340 0.007 0.000 0.213 769 L C 2.526 179.393 176.870 -0.004 0.000 1.100 769 L CA 1.378 56.234 54.840 0.027 0.000 0.765 769 L CB -0.454 41.600 42.059 -0.007 0.000 0.904 769 L HN 0.337 nan 8.230 nan 0.000 0.437 770 Q N -1.357 118.404 119.800 -0.065 0.000 2.224 770 Q HA -0.194 4.150 4.340 0.007 0.000 0.203 770 Q C 1.824 177.677 176.000 -0.245 0.000 0.970 770 Q CA 1.417 57.101 55.803 -0.197 0.000 0.865 770 Q CB -0.055 28.484 28.738 -0.332 0.000 0.922 770 Q HN 0.546 nan 8.270 nan 0.000 0.445 771 Y N -0.922 119.349 120.300 -0.047 0.000 2.509 771 Y HA 0.010 4.564 4.550 0.007 0.000 0.293 771 Y C 1.726 177.609 175.900 -0.029 0.000 1.133 771 Y CA 0.668 58.745 58.100 -0.038 0.000 1.283 771 Y CB 0.272 38.715 38.460 -0.028 0.000 1.001 771 Y HN 0.054 nan 8.280 nan 0.000 0.555 772 A N -1.161 121.711 122.820 0.087 0.000 2.500 772 A HA 0.271 4.596 4.320 0.007 0.000 0.267 772 A C 0.834 178.420 177.584 0.003 0.000 1.290 772 A CA -0.082 51.979 52.037 0.039 0.000 0.928 772 A CB -0.168 18.850 19.000 0.030 0.000 1.066 772 A HN 0.132 nan 8.150 nan 0.000 0.516 773 S N -0.643 115.044 115.700 -0.023 0.000 2.669 773 S HA 0.332 4.807 4.470 0.007 0.000 0.270 773 S C 1.856 176.435 174.600 -0.036 0.000 1.225 773 S CA 0.353 58.528 58.200 -0.041 0.000 0.991 773 S CB 0.860 64.016 63.200 -0.074 0.000 0.987 773 S HN 0.643 nan 8.310 nan 0.000 0.552 774 T N 0.387 114.920 114.554 -0.034 0.000 2.951 774 T HA 0.048 4.403 4.350 0.007 0.000 0.268 774 T C 0.851 175.530 174.700 -0.035 0.000 1.073 774 T CA 0.779 62.863 62.100 -0.027 0.000 1.134 774 T CB -0.104 68.750 68.868 -0.023 0.000 0.884 774 T HN 0.395 nan 8.240 nan 0.000 0.479 775 R N 2.749 123.219 120.500 -0.051 0.000 2.443 775 R HA 0.424 4.768 4.340 0.007 0.000 0.287 775 R C -2.810 173.430 176.300 -0.099 0.000 1.425 775 R CA -2.389 53.674 56.100 -0.062 0.000 1.300 775 R CB 0.801 31.067 30.300 -0.056 0.000 1.129 775 R HN 0.237 nan 8.270 nan 0.000 0.577 776 P HA 0.219 nan 4.420 nan 0.000 0.272 776 P C -2.431 174.744 177.300 -0.209 0.000 1.240 776 P CA -1.044 61.944 63.100 -0.186 0.000 0.791 776 P CB 0.102 31.735 31.700 -0.112 0.000 0.978 777 P HA 0.010 nan 4.420 nan 0.000 0.270 777 P C 0.097 177.311 177.300 -0.144 0.000 1.223 777 P CA 0.071 63.014 63.100 -0.262 0.000 0.785 777 P CB -0.019 31.431 31.700 -0.417 0.000 0.923 778 T N 1.363 115.871 114.554 -0.077 0.000 2.934 778 T HA 0.097 4.451 4.350 0.007 0.000 0.306 778 T C 0.248 174.955 174.700 0.011 0.000 1.042 778 T CA -0.321 61.766 62.100 -0.022 0.000 1.145 778 T CB -0.486 68.387 68.868 0.008 0.000 0.982 778 T HN 0.101 nan 8.240 nan 0.000 0.544 779 L N 5.256 126.470 121.223 -0.016 0.000 2.380 779 L HA 0.273 4.617 4.340 0.007 0.000 0.273 779 L C 0.910 177.825 176.870 0.074 0.000 1.138 779 L CA 0.582 55.398 54.840 -0.039 0.000 0.832 779 L CB 1.042 42.894 42.059 -0.345 0.000 1.124 779 L HN 0.713 nan 8.230 nan 0.000 0.454 780 S N 5.453 121.271 115.700 0.196 0.000 2.533 780 S HA 0.211 4.685 4.470 0.007 0.000 0.282 780 S C -2.193 172.663 174.600 0.427 0.000 1.304 780 S CA -0.849 57.491 58.200 0.233 0.000 1.063 780 S CB 0.207 63.435 63.200 0.048 0.000 0.881 780 S HN 0.423 nan 8.310 nan 0.000 0.493 781 P HA 0.085 nan 4.420 nan 0.000 0.266 781 P C -0.370 177.036 177.300 0.175 0.000 1.195 781 P CA -0.034 63.206 63.100 0.233 0.000 0.768 781 P CB 0.260 32.039 31.700 0.132 0.000 0.838 782 I N 4.731 125.238 120.570 -0.105 0.000 2.556 782 I HA 0.068 4.242 4.170 0.007 0.000 0.284 782 I C -1.598 174.244 176.117 -0.459 0.000 1.114 782 I CA -1.765 59.173 61.300 -0.603 0.000 1.418 782 I CB -0.198 37.348 38.000 -0.757 0.000 1.394 782 I HN 0.195 nan 8.210 nan 0.000 0.552 783 P HA -0.015 nan 4.420 nan 0.000 0.265 783 P C -0.642 176.497 177.300 -0.268 0.000 1.193 783 P CA -0.011 62.891 63.100 -0.330 0.000 0.765 783 P CB 0.199 31.687 31.700 -0.354 0.000 0.823 784 H N 4.091 123.103 119.070 -0.096 0.000 2.886 784 H HA 0.212 4.772 4.556 0.007 0.000 0.329 784 H C 1.181 176.490 175.328 -0.033 0.000 1.044 784 H CA -0.691 55.321 56.048 -0.060 0.000 1.456 784 H CB -0.413 29.337 29.762 -0.020 0.000 1.464 784 H HN 0.526 nan 8.280 nan 0.000 0.573 785 I N 0.000 120.586 120.570 0.026 0.000 2.984 785 I HA 0.000 4.174 4.170 0.007 0.000 0.288 785 I CA 0.000 61.307 61.300 0.012 0.000 1.566 785 I CB 0.000 38.029 38.000 0.049 0.000 1.214 785 I HN 0.000 nan 8.210 nan 0.000 0.494