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 2uwm_1_B DATA FIRST_RESID 431 DATA SEQUENCE DLYAISTERY QAWWQAVTRA LEEFHSRYPL RPGLAREELR SRYFSRLPAR DATA SEQUENCE VYQALLEEWS REGRLQLAAN TVALAGFTPS FSETQKKLLK DLEDKYRVSR DATA SEQUENCE WQPPSFKEVA GSFNLDPSEL EELLHYLVRE GVLVKINDEF YWHRQALGEA DATA SEQUENCE REVIKNLAST GPFGLAEARD ALGSSRKYVL PLLEYLDQVK FTRRVGDKRV DATA SEQUENCE VVG 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 431 D HA 0.000 nan 4.640 nan 0.000 0.175 431 D C 0.000 176.326 176.300 0.043 0.000 2.045 431 D CA 0.000 54.021 54.000 0.035 0.000 0.868 431 D CB 0.000 40.822 40.800 0.037 0.000 0.688 432 L N -0.783 120.479 121.223 0.065 0.000 5.259 432 L HA -0.229 4.111 4.340 -0.000 0.000 0.412 432 L C -0.096 176.856 176.870 0.138 0.000 0.876 432 L CA 1.712 56.591 54.840 0.065 0.000 1.762 432 L CB -2.371 39.704 42.059 0.026 0.000 1.441 432 L HN 0.459 nan 8.230 nan 0.000 0.615 433 Y N -2.678 117.599 120.300 -0.039 0.000 2.617 433 Y HA 0.016 4.566 4.550 -0.001 0.000 0.023 433 Y C 0.769 176.634 175.900 -0.059 0.000 1.832 433 Y CA 0.622 58.695 58.100 -0.046 0.000 1.342 433 Y CB -0.806 37.622 38.460 -0.053 0.000 1.997 433 Y HN 0.251 nan 8.280 nan 0.000 0.269 434 A N 4.014 126.666 122.820 -0.281 0.000 2.054 434 A HA 0.639 4.959 4.320 -0.000 0.000 0.221 434 A C -0.215 177.264 177.584 -0.176 0.000 1.587 434 A CA 1.240 53.168 52.037 -0.182 0.000 0.664 434 A CB 0.325 19.221 19.000 -0.173 0.000 1.248 434 A HN 0.822 nan 8.150 nan 0.000 0.527 435 I N -1.630 118.781 120.570 -0.265 0.000 2.827 435 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 435 I C -0.293 175.729 176.117 -0.158 0.000 1.235 435 I CA -0.017 61.200 61.300 -0.138 0.000 1.021 435 I CB 2.201 40.154 38.000 -0.078 0.000 1.259 435 I HN 0.249 nan 8.210 nan 0.000 0.427 436 S N 1.865 117.578 115.700 0.021 0.000 2.798 436 S HA 0.646 5.116 4.470 -0.000 0.000 0.312 436 S C 0.519 175.166 174.600 0.078 0.000 1.122 436 S CA -0.011 58.239 58.200 0.083 0.000 0.949 436 S CB 1.588 64.960 63.200 0.287 0.000 1.235 436 S HN 0.718 nan 8.310 nan 0.000 0.552 437 T N 1.096 115.703 114.554 0.088 0.000 3.038 437 T HA 0.188 4.538 4.350 -0.000 0.000 0.244 437 T C -0.414 174.332 174.700 0.076 0.000 1.016 437 T CA 0.106 62.245 62.100 0.065 0.000 1.098 437 T CB -0.210 68.686 68.868 0.047 0.000 0.954 437 T HN 0.577 nan 8.240 nan 0.000 0.469 438 E N 3.015 123.271 120.200 0.093 0.000 2.406 438 E HA 0.044 4.393 4.350 -0.000 0.000 0.247 438 E C 0.061 176.708 176.600 0.078 0.000 1.160 438 E CA 0.054 56.500 56.400 0.077 0.000 0.950 438 E CB 0.082 29.824 29.700 0.069 0.000 0.993 438 E HN -0.011 nan 8.360 nan 0.000 0.472 439 R N 3.118 123.654 120.500 0.060 0.000 4.154 439 R HA 0.004 4.344 4.340 -0.000 0.000 0.186 439 R C -0.694 175.614 176.300 0.013 0.000 1.750 439 R CA -0.053 56.075 56.100 0.048 0.000 1.431 439 R CB -0.870 29.445 30.300 0.026 0.000 1.383 439 R HN 0.557 nan 8.270 nan 0.000 0.788 440 Y N 2.530 122.750 120.300 -0.132 0.000 2.888 440 Y HA 0.040 4.590 4.550 -0.001 0.000 0.341 440 Y C 1.529 177.331 175.900 -0.163 0.000 1.241 440 Y CA -0.288 57.651 58.100 -0.267 0.000 1.440 440 Y CB 0.476 38.586 38.460 -0.585 0.000 1.517 440 Y HN 0.355 nan 8.280 nan 0.000 0.518 441 Q N 0.952 120.767 119.800 0.024 0.000 2.444 441 Q HA 0.045 4.385 4.340 -0.000 0.000 0.206 441 Q C 1.442 177.560 176.000 0.196 0.000 0.948 441 Q CA 0.658 56.589 55.803 0.214 0.000 0.946 441 Q CB 0.197 29.039 28.738 0.174 0.000 1.027 441 Q HN 0.661 nan 8.270 nan 0.000 0.513 442 A N 0.569 123.357 122.820 -0.053 0.000 2.178 442 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 442 A C 1.271 179.031 177.584 0.293 0.000 1.157 442 A CA 0.577 52.597 52.037 -0.028 0.000 0.689 442 A CB -0.807 17.972 19.000 -0.370 0.000 0.787 442 A HN 0.533 nan 8.150 nan 0.000 0.465 443 W N -0.730 120.826 121.300 0.427 0.000 2.379 443 W HA -0.110 4.550 4.660 -0.000 0.000 0.307 443 W C 2.328 179.068 176.519 0.369 0.000 1.200 443 W CA 0.260 57.901 57.345 0.493 0.000 1.297 443 W CB -1.260 28.660 29.460 0.767 0.000 1.140 443 W HN 0.685 nan 8.180 nan 0.000 0.507 444 W N 1.536 123.059 121.300 0.372 0.000 2.363 444 W HA -0.241 4.419 4.660 -0.001 0.000 0.296 444 W C 2.091 178.532 176.519 -0.129 0.000 1.212 444 W CA 1.810 59.068 57.345 -0.144 0.000 1.260 444 W CB -0.513 28.799 29.460 -0.247 0.000 1.131 444 W HN 0.073 nan 8.180 nan 0.000 0.530 445 Q N 0.644 120.379 119.800 -0.108 0.000 2.061 445 Q HA -0.198 4.141 4.340 -0.000 0.000 0.204 445 Q C 2.410 178.260 176.000 -0.250 0.000 0.984 445 Q CA 2.364 58.042 55.803 -0.209 0.000 0.846 445 Q CB -0.442 28.268 28.738 -0.046 0.000 0.902 445 Q HN 0.212 nan 8.270 nan 0.000 0.421 446 A N -0.397 122.344 122.820 -0.132 0.000 1.968 446 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 446 A C 2.133 179.430 177.584 -0.477 0.000 1.169 446 A CA 1.113 53.032 52.037 -0.197 0.000 0.638 446 A CB -0.373 18.608 19.000 -0.031 0.000 0.812 446 A HN 0.302 nan 8.150 nan 0.000 0.446 447 V N 0.584 120.220 119.914 -0.463 0.000 2.323 447 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 447 V C 3.042 178.767 176.094 -0.615 0.000 1.041 447 V CA 2.455 64.437 62.300 -0.530 0.000 1.025 447 V CB -1.233 30.367 31.823 -0.372 0.000 0.656 447 V HN 0.826 nan 8.190 nan 0.000 0.451 448 T N -0.336 113.702 114.554 -0.859 0.000 2.665 448 T HA -0.355 3.995 4.350 -0.000 0.000 0.268 448 T C 1.919 176.395 174.700 -0.372 0.000 1.035 448 T CA 1.929 63.613 62.100 -0.694 0.000 1.151 448 T CB -0.465 67.942 68.868 -0.767 0.000 0.862 448 T HN 0.330 nan 8.240 nan 0.000 0.438 449 R N 2.162 122.472 120.500 -0.318 0.000 2.096 449 R HA 0.040 4.380 4.340 -0.000 0.000 0.240 449 R C 2.660 178.869 176.300 -0.151 0.000 1.139 449 R CA 1.848 57.837 56.100 -0.185 0.000 0.952 449 R CB -1.162 29.055 30.300 -0.138 0.000 0.854 449 R HN 0.516 nan 8.270 nan 0.000 0.436 450 A N 0.231 122.922 122.820 -0.216 0.000 1.898 450 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 450 A C 2.261 179.775 177.584 -0.117 0.000 1.181 450 A CA 1.424 53.382 52.037 -0.132 0.000 0.620 450 A CB -0.529 18.311 19.000 -0.266 0.000 0.819 450 A HN 0.357 nan 8.150 nan 0.000 0.442 451 L N -0.937 120.154 121.223 -0.220 0.000 2.072 451 L HA -0.152 4.187 4.340 -0.000 0.000 0.205 451 L C 2.606 179.334 176.870 -0.236 0.000 1.079 451 L CA 1.405 56.065 54.840 -0.300 0.000 0.752 451 L CB -0.684 41.216 42.059 -0.266 0.000 0.906 451 L HN 0.465 nan 8.230 nan 0.000 0.436 452 E N 0.122 120.273 120.200 -0.082 0.000 2.085 452 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 452 E C 2.060 178.665 176.600 0.008 0.000 0.994 452 E CA 1.442 57.855 56.400 0.021 0.000 0.801 452 E CB -0.014 29.681 29.700 -0.009 0.000 0.743 452 E HN 0.443 nan 8.360 nan 0.000 0.453 453 E N -0.053 120.134 120.200 -0.021 0.000 2.110 453 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 453 E C 1.828 178.422 176.600 -0.010 0.000 0.988 453 E CA 0.742 57.134 56.400 -0.012 0.000 0.804 453 E CB -0.080 29.623 29.700 0.005 0.000 0.745 453 E HN 0.187 nan 8.360 nan 0.000 0.458 454 F N 0.419 120.278 119.950 -0.151 0.000 2.128 454 F HA -0.116 4.410 4.527 -0.001 0.000 0.295 454 F C 1.965 177.696 175.800 -0.114 0.000 1.100 454 F CA 1.920 59.849 58.000 -0.119 0.000 1.260 454 F CB -0.125 38.748 39.000 -0.212 0.000 1.009 454 F HN 0.104 nan 8.300 nan 0.000 0.476 455 H N -1.065 118.052 119.070 0.078 0.000 2.423 455 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 455 H C 2.420 177.748 175.328 -0.000 0.000 1.075 455 H CA 1.234 57.243 56.048 -0.064 0.000 1.342 455 H CB -0.116 29.537 29.762 -0.182 0.000 1.395 455 H HN 0.300 nan 8.280 nan 0.000 0.530 456 S N 0.445 116.188 115.700 0.072 0.000 2.436 456 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 456 S C 2.011 176.542 174.600 -0.115 0.000 1.014 456 S CA 0.728 58.932 58.200 0.007 0.000 0.950 456 S CB 0.066 63.261 63.200 -0.008 0.000 0.784 456 S HN 0.353 nan 8.310 nan 0.000 0.504 457 R N 0.315 120.655 120.500 -0.267 0.000 2.100 457 R HA 0.113 4.453 4.340 -0.000 0.000 0.220 457 R C -0.139 175.763 176.300 -0.665 0.000 1.091 457 R CA 0.752 56.523 56.100 -0.548 0.000 0.986 457 R CB 0.053 29.854 30.300 -0.831 0.000 0.888 457 R HN 0.522 nan 8.270 nan 0.000 0.444 458 Y N 0.486 120.593 120.300 -0.322 0.000 2.638 458 Y HA 0.339 4.889 4.550 -0.001 0.000 0.367 458 Y C -1.826 174.048 175.900 -0.044 0.000 1.001 458 Y CA -2.243 55.680 58.100 -0.295 0.000 1.133 458 Y CB 1.744 39.791 38.460 -0.688 0.000 1.199 458 Y HN 0.165 nan 8.280 nan 0.000 0.642 459 P HA -0.066 nan 4.420 nan 0.000 0.233 459 P C 0.533 177.931 177.300 0.164 0.000 1.167 459 P CA 1.090 64.338 63.100 0.246 0.000 0.770 459 P CB 0.544 32.298 31.700 0.090 0.000 0.837 460 L N -1.117 120.144 121.223 0.065 0.000 2.965 460 L HA 0.290 4.630 4.340 -0.000 0.000 0.254 460 L C 0.927 177.988 176.870 0.317 0.000 1.220 460 L CA -0.205 54.564 54.840 -0.119 0.000 1.023 460 L CB 0.060 41.937 42.059 -0.303 0.000 1.355 460 L HN -0.171 nan 8.230 nan 0.000 0.545 461 R N 0.544 121.303 120.500 0.431 0.000 2.778 461 R HA 0.344 4.683 4.340 -0.000 0.000 0.277 461 R C -1.662 174.968 176.300 0.550 0.000 0.977 461 R CA -1.663 54.678 56.100 0.401 0.000 0.950 461 R CB 1.616 32.054 30.300 0.231 0.000 1.165 461 R HN -0.258 nan 8.270 nan 0.000 0.474 462 P HA 0.033 nan 4.420 nan 0.000 0.225 462 P C 0.179 177.649 177.300 0.283 0.000 1.156 462 P CA 0.774 63.992 63.100 0.196 0.000 0.787 462 P CB 0.618 32.109 31.700 -0.349 0.000 0.802 463 G N -0.787 108.121 108.800 0.180 0.000 2.356 463 G HA2 0.218 4.178 3.960 -0.000 0.000 0.300 463 G HA3 0.218 4.178 3.960 -0.000 0.000 0.300 463 G C -2.116 172.461 174.900 -0.538 0.000 1.331 463 G CA -0.826 44.247 45.100 -0.045 0.000 0.905 463 G HN 0.211 nan 8.290 nan 0.000 0.587 464 L N 1.361 121.962 121.223 -1.037 0.000 2.416 464 L HA 0.706 5.046 4.340 -0.000 0.000 0.272 464 L C 1.188 177.771 176.870 -0.479 0.000 1.161 464 L CA 0.409 54.497 54.840 -1.252 0.000 0.845 464 L CB 0.722 42.191 42.059 -0.983 0.000 1.119 464 L HN 1.620 nan 8.230 nan 0.000 0.464 465 A N 5.465 128.090 122.820 -0.325 0.000 2.545 465 A HA 0.089 4.409 4.320 -0.000 0.000 0.253 465 A C 1.311 178.861 177.584 -0.057 0.000 1.074 465 A CA 0.170 52.130 52.037 -0.129 0.000 0.760 465 A CB -0.203 18.755 19.000 -0.070 0.000 1.005 465 A HN 0.957 nan 8.150 nan 0.000 0.506 466 R N 1.221 121.726 120.500 0.008 0.000 2.139 466 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 466 R C 1.990 178.374 176.300 0.140 0.000 1.145 466 R CA 1.634 57.809 56.100 0.125 0.000 0.976 466 R CB -0.055 30.324 30.300 0.132 0.000 0.866 466 R HN 0.952 nan 8.270 nan 0.000 0.449 467 E N 1.304 121.538 120.200 0.057 0.000 2.152 467 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 467 E C 1.429 178.018 176.600 -0.018 0.000 0.983 467 E CA 1.261 57.667 56.400 0.011 0.000 0.818 467 E CB -0.042 29.661 29.700 0.006 0.000 0.758 467 E HN 0.412 nan 8.360 nan 0.000 0.467 468 E N 0.090 120.285 120.200 -0.007 0.000 2.072 468 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 468 E C 2.211 178.827 176.600 0.028 0.000 0.985 468 E CA 0.791 57.186 56.400 -0.007 0.000 0.801 468 E CB -0.007 29.684 29.700 -0.015 0.000 0.750 468 E HN 0.207 nan 8.360 nan 0.000 0.452 469 L N 1.238 122.506 121.223 0.075 0.000 2.056 469 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 469 L C 2.412 179.382 176.870 0.167 0.000 1.078 469 L CA 1.661 56.627 54.840 0.211 0.000 0.749 469 L CB -0.479 41.742 42.059 0.271 0.000 0.901 469 L HN -0.051 nan 8.230 nan 0.000 0.433 470 R N 0.065 120.494 120.500 -0.118 0.000 2.115 470 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 470 R C 2.238 178.413 176.300 -0.208 0.000 1.133 470 R CA 2.337 58.131 56.100 -0.509 0.000 0.935 470 R CB -0.817 29.179 30.300 -0.507 0.000 0.853 470 R HN 0.618 nan 8.270 nan 0.000 0.433 471 S N -1.221 114.399 115.700 -0.133 0.000 2.593 471 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 471 S C 1.641 176.152 174.600 -0.148 0.000 0.966 471 S CA 0.004 58.132 58.200 -0.120 0.000 0.914 471 S CB 0.135 63.280 63.200 -0.091 0.000 0.776 471 S HN 0.388 nan 8.310 nan 0.000 0.523 472 R N -1.093 119.308 120.500 -0.166 0.000 2.225 472 R HA 0.316 4.655 4.340 -0.000 0.000 0.194 472 R C 0.496 176.374 176.300 -0.703 0.000 0.957 472 R CA 0.610 56.478 56.100 -0.387 0.000 1.042 472 R CB 0.176 30.257 30.300 -0.365 0.000 1.004 472 R HN 0.528 nan 8.270 nan 0.000 0.509 473 Y N -2.595 117.509 120.300 -0.327 0.000 2.540 473 Y HA 0.269 4.819 4.550 -0.001 0.000 0.257 473 Y C -0.083 175.170 175.900 -1.077 0.000 1.090 473 Y CA -0.379 57.316 58.100 -0.675 0.000 1.242 473 Y CB 0.993 38.931 38.460 -0.870 0.000 1.325 473 Y HN -0.134 nan 8.280 nan 0.000 0.544 474 F N -1.840 118.048 119.950 -0.103 0.000 2.671 474 F HA 0.351 4.878 4.527 -0.001 0.000 0.384 474 F C 1.205 176.871 175.800 -0.224 0.000 1.351 474 F CA -0.260 57.606 58.000 -0.224 0.000 1.151 474 F CB 0.518 39.334 39.000 -0.308 0.000 1.147 474 F HN -0.211 nan 8.300 nan 0.000 0.513 475 S N 0.182 115.834 115.700 -0.081 0.000 2.339 475 S HA 0.038 4.507 4.470 -0.000 0.000 0.213 475 S C 2.429 176.993 174.600 -0.059 0.000 1.033 475 S CA 0.761 58.909 58.200 -0.085 0.000 0.950 475 S CB 0.201 63.339 63.200 -0.104 0.000 0.893 475 S HN 0.204 nan 8.310 nan 0.000 0.492 476 R N 1.497 121.965 120.500 -0.054 0.000 2.096 476 R HA 0.004 4.343 4.340 -0.000 0.000 0.235 476 R C 0.803 177.093 176.300 -0.017 0.000 1.127 476 R CA 0.420 56.500 56.100 -0.034 0.000 0.968 476 R CB -1.496 28.787 30.300 -0.030 0.000 0.861 476 R HN 0.561 nan 8.270 nan 0.000 0.440 477 L N 1.737 122.957 121.223 -0.006 0.000 2.597 477 L HA 0.198 4.538 4.340 -0.000 0.000 0.271 477 L C -1.955 174.906 176.870 -0.016 0.000 1.157 477 L CA -1.422 53.423 54.840 0.008 0.000 0.928 477 L CB -0.250 41.828 42.059 0.033 0.000 1.216 477 L HN -0.256 nan 8.230 nan 0.000 0.481 478 P HA 0.112 nan 4.420 nan 0.000 0.235 478 P C -0.172 177.103 177.300 -0.042 0.000 1.720 478 P CA 0.137 63.220 63.100 -0.028 0.000 1.003 478 P CB 0.098 31.785 31.700 -0.021 0.000 1.968 479 A N 2.097 124.886 122.820 -0.052 0.000 2.343 479 A HA 0.193 4.513 4.320 -0.000 0.000 0.305 479 A C 1.311 178.862 177.584 -0.055 0.000 1.308 479 A CA -0.472 51.520 52.037 -0.076 0.000 0.949 479 A CB 0.079 19.019 19.000 -0.100 0.000 1.148 479 A HN 0.228 nan 8.150 nan 0.000 0.545 480 R N 2.173 122.632 120.500 -0.068 0.000 2.240 480 R HA -0.049 4.291 4.340 -0.000 0.000 0.203 480 R C 1.496 177.749 176.300 -0.078 0.000 1.011 480 R CA 1.275 57.345 56.100 -0.049 0.000 1.007 480 R CB -0.233 30.038 30.300 -0.048 0.000 0.911 480 R HN 0.765 nan 8.270 nan 0.000 0.468 481 V N -1.582 118.241 119.914 -0.151 0.000 3.510 481 V HA -0.134 3.986 4.120 -0.000 0.000 0.270 481 V C 1.860 177.814 176.094 -0.234 0.000 1.201 481 V CA 0.737 62.903 62.300 -0.223 0.000 1.166 481 V CB -1.157 30.428 31.823 -0.397 0.000 0.825 481 V HN 0.236 nan 8.190 nan 0.000 0.484 482 Y N 1.761 121.873 120.300 -0.313 0.000 2.207 482 Y HA -0.269 4.281 4.550 -0.001 0.000 0.287 482 Y C 2.495 178.210 175.900 -0.308 0.000 1.156 482 Y CA 2.396 60.258 58.100 -0.398 0.000 1.182 482 Y CB -0.014 38.253 38.460 -0.321 0.000 0.979 482 Y HN 0.326 nan 8.280 nan 0.000 0.521 483 Q N 0.430 120.018 119.800 -0.352 0.000 2.049 483 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 483 Q C 2.566 178.376 176.000 -0.317 0.000 0.971 483 Q CA 1.726 57.310 55.803 -0.366 0.000 0.833 483 Q CB -0.611 28.035 28.738 -0.153 0.000 0.896 483 Q HN 0.588 nan 8.270 nan 0.000 0.434 484 A N 0.388 123.065 122.820 -0.238 0.000 1.940 484 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 484 A C 2.019 179.423 177.584 -0.300 0.000 1.176 484 A CA 1.082 53.003 52.037 -0.192 0.000 0.631 484 A CB -0.745 18.199 19.000 -0.092 0.000 0.814 484 A HN 0.400 nan 8.150 nan 0.000 0.446 485 L N -1.149 119.803 121.223 -0.451 0.000 2.046 485 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 485 L C 2.407 178.798 176.870 -0.798 0.000 1.077 485 L CA 1.138 55.535 54.840 -0.739 0.000 0.747 485 L CB -0.306 41.225 42.059 -0.879 0.000 0.896 485 L HN 0.322 nan 8.230 nan 0.000 0.432 486 L N -0.051 120.821 121.223 -0.585 0.000 2.046 486 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 486 L C 2.390 179.178 176.870 -0.136 0.000 1.077 486 L CA 1.748 56.412 54.840 -0.292 0.000 0.747 486 L CB -0.750 41.073 42.059 -0.394 0.000 0.896 486 L HN 0.233 nan 8.230 nan 0.000 0.432 487 E N -1.316 118.774 120.200 -0.184 0.000 2.152 487 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 487 E C 2.013 178.558 176.600 -0.091 0.000 0.983 487 E CA 0.647 56.986 56.400 -0.101 0.000 0.818 487 E CB 0.124 29.766 29.700 -0.097 0.000 0.758 487 E HN 0.347 nan 8.360 nan 0.000 0.467 488 E N 0.220 120.312 120.200 -0.178 0.000 2.031 488 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 488 E C 1.461 178.020 176.600 -0.068 0.000 0.994 488 E CA 1.379 57.675 56.400 -0.172 0.000 0.800 488 E CB -0.295 29.222 29.700 -0.305 0.000 0.752 488 E HN 0.293 nan 8.360 nan 0.000 0.447 489 W N 0.792 122.019 121.300 -0.122 0.000 2.363 489 W HA -0.050 4.609 4.660 -0.001 0.000 0.296 489 W C 2.726 179.179 176.519 -0.110 0.000 1.212 489 W CA 1.275 58.508 57.345 -0.188 0.000 1.260 489 W CB -1.458 27.894 29.460 -0.180 0.000 1.131 489 W HN 0.209 nan 8.180 nan 0.000 0.530 490 S N 0.137 115.933 115.700 0.160 0.000 2.356 490 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 490 S C 2.102 176.737 174.600 0.058 0.000 1.032 490 S CA 1.495 59.755 58.200 0.100 0.000 1.005 490 S CB -0.246 62.992 63.200 0.063 0.000 0.867 490 S HN 0.199 nan 8.310 nan 0.000 0.449 491 R N 0.483 121.000 120.500 0.028 0.000 2.148 491 R HA -0.014 4.325 4.340 -0.000 0.000 0.227 491 R C 1.901 178.208 176.300 0.012 0.000 1.103 491 R CA 1.466 57.573 56.100 0.011 0.000 0.983 491 R CB -0.171 30.124 30.300 -0.009 0.000 0.874 491 R HN 0.560 nan 8.270 nan 0.000 0.451 492 E N -1.058 119.152 120.200 0.016 0.000 2.347 492 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 492 E C 0.776 177.379 176.600 0.005 0.000 1.008 492 E CA 0.561 56.962 56.400 0.002 0.000 0.852 492 E CB 0.179 29.870 29.700 -0.014 0.000 0.783 492 E HN 0.603 nan 8.360 nan 0.000 0.505 493 G N 1.529 110.346 108.800 0.028 0.000 2.137 493 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.237 493 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.237 493 G C 0.746 175.680 174.900 0.057 0.000 1.002 493 G CA 0.411 45.537 45.100 0.043 0.000 0.702 493 G HN 0.239 nan 8.290 nan 0.000 0.515 494 R N -1.585 118.943 120.500 0.046 0.000 2.280 494 R HA 0.467 4.807 4.340 -0.000 0.000 0.195 494 R C 0.278 176.722 176.300 0.241 0.000 0.935 494 R CA 0.398 56.544 56.100 0.076 0.000 1.033 494 R CB 0.400 30.537 30.300 -0.272 0.000 0.964 494 R HN 0.331 nan 8.270 nan 0.000 0.489 495 L N 0.461 121.807 121.223 0.205 0.000 2.482 495 L HA 0.264 4.604 4.340 -0.000 0.000 0.263 495 L C -1.365 175.610 176.870 0.176 0.000 0.957 495 L CA -0.456 54.531 54.840 0.245 0.000 0.836 495 L CB 2.402 44.650 42.059 0.315 0.000 1.324 495 L HN -0.114 nan 8.230 nan 0.000 0.406 496 Q N 4.240 124.144 119.800 0.174 0.000 2.314 496 Q HA 0.596 4.935 4.340 -0.000 0.000 0.259 496 Q C -1.286 174.791 176.000 0.127 0.000 0.951 496 Q CA -0.359 55.532 55.803 0.146 0.000 0.909 496 Q CB 1.782 30.622 28.738 0.169 0.000 1.236 496 Q HN 0.472 nan 8.270 nan 0.000 0.444 497 L N 2.284 123.564 121.223 0.095 0.000 2.272 497 L HA 0.671 5.011 4.340 -0.000 0.000 0.289 497 L C -0.041 176.864 176.870 0.059 0.000 1.032 497 L CA -0.626 54.254 54.840 0.067 0.000 0.810 497 L CB 1.177 43.260 42.059 0.040 0.000 1.205 497 L HN 0.643 nan 8.230 nan 0.000 0.422 498 A N 2.545 125.395 122.820 0.051 0.000 2.326 498 A HA 0.770 5.090 4.320 -0.000 0.000 0.303 498 A C 1.078 178.673 177.584 0.019 0.000 1.164 498 A CA 0.280 52.340 52.037 0.039 0.000 0.929 498 A CB 0.865 19.886 19.000 0.034 0.000 1.363 498 A HN 0.805 nan 8.150 nan 0.000 0.498 499 A N -0.036 122.789 122.820 0.009 0.000 1.908 499 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 499 A C 1.149 178.734 177.584 0.003 0.000 1.181 499 A CA 2.310 54.348 52.037 0.002 0.000 0.627 499 A CB -0.721 18.272 19.000 -0.012 0.000 0.818 499 A HN 1.149 nan 8.150 nan 0.000 0.445 500 N N -2.140 116.558 118.700 -0.004 0.000 2.184 500 N HA 0.135 4.875 4.740 -0.000 0.000 0.234 500 N C -0.172 175.329 175.510 -0.015 0.000 1.282 500 N CA 0.509 53.558 53.050 -0.001 0.000 0.877 500 N CB 0.121 38.610 38.487 0.003 0.000 1.184 500 N HN 0.303 nan 8.380 nan 0.000 0.510 501 T N -2.567 111.973 114.554 -0.023 0.000 2.916 501 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 501 T C -0.743 173.950 174.700 -0.013 0.000 1.055 501 T CA -0.795 61.276 62.100 -0.049 0.000 1.009 501 T CB 2.064 70.890 68.868 -0.070 0.000 1.118 501 T HN -0.143 nan 8.240 nan 0.000 0.497 502 V N 0.869 120.763 119.914 -0.035 0.000 2.604 502 V HA 0.856 4.976 4.120 -0.000 0.000 0.305 502 V C -0.228 175.886 176.094 0.033 0.000 1.043 502 V CA -0.785 61.529 62.300 0.023 0.000 0.888 502 V CB 1.580 33.431 31.823 0.046 0.000 0.995 502 V HN 1.389 nan 8.190 nan 0.000 0.429 503 A N 4.143 127.048 122.820 0.141 0.000 2.393 503 A HA 0.803 5.123 4.320 -0.000 0.000 0.306 503 A C -1.046 176.694 177.584 0.259 0.000 1.050 503 A CA -0.725 51.468 52.037 0.259 0.000 0.724 503 A CB 1.237 20.430 19.000 0.320 0.000 1.248 503 A HN 0.644 nan 8.150 nan 0.000 0.424 504 L N 1.545 122.972 121.223 0.340 0.000 2.573 504 L HA 0.187 4.526 4.340 -0.000 0.000 0.290 504 L C 1.243 178.243 176.870 0.218 0.000 1.247 504 L CA 0.828 55.818 54.840 0.250 0.000 0.876 504 L CB -0.265 41.932 42.059 0.231 0.000 1.123 504 L HN 0.884 nan 8.230 nan 0.000 0.505 505 A N 2.929 125.872 122.820 0.204 0.000 2.488 505 A HA 0.480 4.799 4.320 -0.000 0.000 0.249 505 A C 1.219 178.884 177.584 0.134 0.000 1.083 505 A CA 0.476 52.609 52.037 0.160 0.000 0.768 505 A CB -0.212 18.872 19.000 0.141 0.000 1.017 505 A HN 1.438 nan 8.150 nan 0.000 0.496 506 G N 1.260 110.125 108.800 0.108 0.000 2.238 506 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 506 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 506 G C 0.179 175.108 174.900 0.049 0.000 0.996 506 G CA 0.133 45.274 45.100 0.069 0.000 0.632 506 G HN 1.534 nan 8.290 nan 0.000 0.503 507 F N 3.697 123.601 119.950 -0.078 0.000 2.538 507 F HA 0.543 5.069 4.527 -0.000 0.000 0.371 507 F C 0.277 176.031 175.800 -0.077 0.000 1.087 507 F CA 0.872 58.764 58.000 -0.181 0.000 1.250 507 F CB 0.891 39.583 39.000 -0.513 0.000 1.110 507 F HN 0.049 nan 8.300 nan 0.000 0.570 508 T N 8.076 122.000 114.554 -1.049 0.000 2.841 508 T HA 0.366 4.716 4.350 -0.000 0.000 0.285 508 T C -2.681 171.319 174.700 -1.167 0.000 0.991 508 T CA -1.332 60.268 62.100 -0.835 0.000 0.966 508 T CB 1.523 70.172 68.868 -0.364 0.000 0.962 508 T HN 0.353 nan 8.240 nan 0.000 0.438 509 P HA 0.157 nan 4.420 nan 0.000 0.272 509 P C 0.347 177.467 177.300 -0.300 0.000 1.223 509 P CA -0.467 62.402 63.100 -0.385 0.000 0.784 509 P CB 0.477 32.202 31.700 0.042 0.000 0.923 510 S N 0.833 116.345 115.700 -0.314 0.000 3.122 510 S HA 0.190 4.660 4.470 -0.000 0.000 0.249 510 S C 0.203 174.629 174.600 -0.289 0.000 1.334 510 S CA -0.518 57.536 58.200 -0.243 0.000 1.251 510 S CB -1.459 61.641 63.200 -0.168 0.000 1.034 510 S HN 0.152 nan 8.310 nan 0.000 0.478 511 F N 2.924 122.804 119.950 -0.117 0.000 2.406 511 F HA 0.410 4.937 4.527 -0.000 0.000 0.327 511 F C 1.454 177.198 175.800 -0.094 0.000 1.153 511 F CA -0.754 57.176 58.000 -0.117 0.000 1.218 511 F CB 0.588 39.477 39.000 -0.184 0.000 1.215 511 F HN 0.363 nan 8.300 nan 0.000 0.570 512 S N 0.884 116.671 115.700 0.146 0.000 2.589 512 S HA 0.054 4.524 4.470 -0.000 0.000 0.265 512 S C 0.952 175.572 174.600 0.033 0.000 1.342 512 S CA -0.663 57.571 58.200 0.057 0.000 1.005 512 S CB 0.755 63.981 63.200 0.043 0.000 0.909 512 S HN 0.597 nan 8.310 nan 0.000 0.555 513 E N 1.463 121.666 120.200 0.005 0.000 2.153 513 E HA -0.077 4.272 4.350 -0.000 0.000 0.194 513 E C 2.105 178.688 176.600 -0.027 0.000 0.988 513 E CA 1.606 57.999 56.400 -0.013 0.000 0.811 513 E CB -1.147 28.545 29.700 -0.013 0.000 0.746 513 E HN 0.838 nan 8.360 nan 0.000 0.466 514 T N 1.626 116.166 114.554 -0.023 0.000 2.737 514 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 514 T C 1.957 176.611 174.700 -0.077 0.000 1.038 514 T CA 1.254 63.332 62.100 -0.036 0.000 1.144 514 T CB -0.171 68.685 68.868 -0.021 0.000 0.866 514 T HN 0.223 nan 8.240 nan 0.000 0.434 515 Q N 0.752 120.505 119.800 -0.078 0.000 2.084 515 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 515 Q C 2.395 178.234 176.000 -0.267 0.000 0.978 515 Q CA 1.230 56.926 55.803 -0.178 0.000 0.844 515 Q CB -0.167 28.508 28.738 -0.106 0.000 0.898 515 Q HN 0.478 nan 8.270 nan 0.000 0.426 516 K N 0.353 120.658 120.400 -0.158 0.000 2.097 516 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 516 K C 2.110 178.621 176.600 -0.149 0.000 1.049 516 K CA 0.778 56.969 56.287 -0.160 0.000 0.933 516 K CB 0.031 32.487 32.500 -0.073 0.000 0.717 516 K HN -0.068 nan 8.250 nan 0.000 0.442 517 K N 1.410 121.740 120.400 -0.118 0.000 2.031 517 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 517 K C 2.043 178.559 176.600 -0.139 0.000 1.049 517 K CA 1.081 57.311 56.287 -0.094 0.000 0.939 517 K CB -0.359 32.106 32.500 -0.058 0.000 0.717 517 K HN 0.109 nan 8.250 nan 0.000 0.438 518 L N 0.831 121.933 121.223 -0.200 0.000 2.043 518 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 518 L C 2.489 179.150 176.870 -0.348 0.000 1.075 518 L CA 1.145 55.786 54.840 -0.331 0.000 0.752 518 L CB -0.479 41.368 42.059 -0.352 0.000 0.891 518 L HN 0.134 nan 8.230 nan 0.000 0.432 519 L N -0.569 120.469 121.223 -0.308 0.000 2.012 519 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 519 L C 2.709 179.502 176.870 -0.128 0.000 1.073 519 L CA 1.490 56.181 54.840 -0.249 0.000 0.748 519 L CB -0.499 41.371 42.059 -0.315 0.000 0.891 519 L HN 0.225 nan 8.230 nan 0.000 0.431 520 K N -0.170 120.168 120.400 -0.105 0.000 2.002 520 K HA -0.182 4.137 4.320 -0.000 0.000 0.209 520 K C 1.780 178.361 176.600 -0.031 0.000 1.048 520 K CA 1.694 57.957 56.287 -0.041 0.000 0.930 520 K CB -0.214 32.268 32.500 -0.031 0.000 0.714 520 K HN 0.272 nan 8.250 nan 0.000 0.438 521 D N 0.999 121.358 120.400 -0.068 0.000 2.149 521 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 521 D C 1.948 178.241 176.300 -0.011 0.000 0.990 521 D CA 1.014 55.004 54.000 -0.016 0.000 0.839 521 D CB -0.192 40.610 40.800 0.004 0.000 0.948 521 D HN 0.143 nan 8.370 nan 0.000 0.460 522 L N 0.547 121.680 121.223 -0.151 0.000 2.056 522 L HA -0.113 4.226 4.340 -0.000 0.000 0.207 522 L C 2.489 179.482 176.870 0.206 0.000 1.078 522 L CA 1.006 55.846 54.840 0.002 0.000 0.749 522 L CB -0.351 41.656 42.059 -0.087 0.000 0.901 522 L HN 0.009 nan 8.230 nan 0.000 0.433 523 E N 0.395 120.667 120.200 0.120 0.000 2.058 523 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 523 E C 1.614 178.300 176.600 0.144 0.000 0.997 523 E CA 1.742 58.248 56.400 0.177 0.000 0.801 523 E CB 0.107 29.889 29.700 0.135 0.000 0.746 523 E HN 0.425 nan 8.360 nan 0.000 0.450 524 D N 0.292 120.738 120.400 0.075 0.000 2.097 524 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 524 D C 1.891 178.197 176.300 0.008 0.000 0.989 524 D CA 1.321 55.332 54.000 0.020 0.000 0.827 524 D CB -0.268 40.544 40.800 0.020 0.000 0.966 524 D HN 0.184 nan 8.370 nan 0.000 0.456 525 K N -0.217 120.215 120.400 0.054 0.000 2.057 525 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 525 K C 2.125 178.667 176.600 -0.098 0.000 1.049 525 K CA 1.096 57.371 56.287 -0.020 0.000 0.931 525 K CB -0.339 32.175 32.500 0.023 0.000 0.714 525 K HN 0.124 nan 8.250 nan 0.000 0.440 526 Y N 0.575 120.886 120.300 0.018 0.000 2.242 526 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 526 Y C 2.626 178.483 175.900 -0.073 0.000 1.137 526 Y CA 1.618 59.732 58.100 0.023 0.000 1.181 526 Y CB -0.083 38.455 38.460 0.131 0.000 0.989 526 Y HN 0.081 nan 8.280 nan 0.000 0.527 527 R N -0.030 120.424 120.500 -0.077 0.000 2.070 527 R HA -0.157 4.183 4.340 -0.000 0.000 0.233 527 R C 2.026 178.183 176.300 -0.237 0.000 1.137 527 R CA 1.862 57.708 56.100 -0.424 0.000 0.945 527 R CB -0.569 29.385 30.300 -0.576 0.000 0.845 527 R HN 0.183 nan 8.270 nan 0.000 0.430 528 V N 0.395 120.209 119.914 -0.168 0.000 2.407 528 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 528 V C 2.162 178.153 176.094 -0.173 0.000 1.055 528 V CA 2.082 64.289 62.300 -0.154 0.000 1.049 528 V CB -0.222 31.530 31.823 -0.119 0.000 0.662 528 V HN 0.375 nan 8.190 nan 0.000 0.455 529 S N -1.628 113.968 115.700 -0.173 0.000 2.428 529 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 529 S C 1.411 175.854 174.600 -0.262 0.000 1.014 529 S CA 0.981 59.056 58.200 -0.208 0.000 0.957 529 S CB -0.101 62.969 63.200 -0.217 0.000 0.784 529 S HN 0.544 nan 8.310 nan 0.000 0.499 530 R N -0.553 119.811 120.500 -0.226 0.000 3.951 530 R HA -0.254 4.085 4.340 -0.000 0.000 0.335 530 R C 0.208 176.324 176.300 -0.307 0.000 0.258 530 R CA 2.127 58.083 56.100 -0.241 0.000 1.115 530 R CB -1.514 28.559 30.300 -0.378 0.000 0.967 530 R HN 0.448 nan 8.270 nan 0.000 0.574 531 W N 0.621 121.640 121.300 -0.468 0.000 3.047 531 W HA 0.196 4.855 4.660 -0.001 0.000 0.250 531 W C 0.518 176.466 176.519 -0.953 0.000 1.314 531 W CA 0.349 57.281 57.345 -0.689 0.000 1.540 531 W CB -0.080 29.255 29.460 -0.209 0.000 1.127 531 W HN 0.329 nan 8.180 nan 0.000 0.679 532 Q N 0.639 120.017 119.800 -0.702 0.000 2.769 532 Q HA 0.211 4.551 4.340 -0.000 0.000 0.375 532 Q C -2.260 173.321 176.000 -0.698 0.000 0.996 532 Q CA -1.730 53.400 55.803 -1.122 0.000 1.042 532 Q CB 0.470 28.798 28.738 -0.683 0.000 1.329 532 Q HN -0.133 nan 8.270 nan 0.000 0.427 533 P HA 0.083 nan 4.420 nan 0.000 0.269 533 P C -2.499 174.896 177.300 0.158 0.000 1.209 533 P CA -1.122 61.875 63.100 -0.172 0.000 0.776 533 P CB 0.393 32.042 31.700 -0.086 0.000 0.876 534 P HA -0.001 nan 4.420 nan 0.000 0.272 534 P C 0.162 177.661 177.300 0.333 0.000 1.223 534 P CA 0.093 63.266 63.100 0.122 0.000 0.784 534 P CB 0.322 31.947 31.700 -0.125 0.000 0.923 535 S N 1.471 117.338 115.700 0.279 0.000 2.603 535 S HA 0.104 4.573 4.470 -0.000 0.000 0.268 535 S C 1.112 175.829 174.600 0.195 0.000 1.317 535 S CA -0.510 57.765 58.200 0.124 0.000 1.012 535 S CB 0.005 63.177 63.200 -0.046 0.000 0.926 535 S HN 0.440 nan 8.310 nan 0.000 0.539 536 F N 1.928 121.933 119.950 0.091 0.000 2.087 536 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 536 F C 2.400 178.245 175.800 0.074 0.000 1.100 536 F CA 2.155 60.230 58.000 0.125 0.000 1.226 536 F CB -0.214 38.866 39.000 0.134 0.000 0.983 536 F HN 0.716 nan 8.300 nan 0.000 0.479 537 K N 0.046 120.617 120.400 0.285 0.000 2.057 537 K HA -0.176 4.143 4.320 -0.000 0.000 0.206 537 K C 2.029 178.659 176.600 0.050 0.000 1.050 537 K CA 1.735 58.123 56.287 0.168 0.000 0.935 537 K CB -0.166 32.419 32.500 0.142 0.000 0.715 537 K HN 0.365 nan 8.250 nan 0.000 0.439 538 E N -0.077 120.147 120.200 0.041 0.000 2.058 538 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 538 E C 1.929 178.508 176.600 -0.036 0.000 0.997 538 E CA 1.534 57.936 56.400 0.003 0.000 0.801 538 E CB 0.006 29.717 29.700 0.019 0.000 0.746 538 E HN 0.057 nan 8.360 nan 0.000 0.450 539 V N 1.332 121.229 119.914 -0.027 0.000 2.295 539 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 539 V C 2.331 178.434 176.094 0.015 0.000 1.049 539 V CA 1.825 64.129 62.300 0.006 0.000 1.024 539 V CB -0.810 31.031 31.823 0.029 0.000 0.648 539 V HN 0.336 nan 8.190 nan 0.000 0.447 540 A N 0.663 123.406 122.820 -0.127 0.000 1.883 540 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 540 A C 2.441 180.013 177.584 -0.020 0.000 1.186 540 A CA 2.175 54.146 52.037 -0.111 0.000 0.624 540 A CB -1.349 17.559 19.000 -0.152 0.000 0.822 540 A HN 0.533 nan 8.150 nan 0.000 0.444 541 G N -1.175 107.610 108.800 -0.026 0.000 2.421 541 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 541 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 541 G C 1.930 176.791 174.900 -0.066 0.000 1.171 541 G CA 1.468 46.550 45.100 -0.029 0.000 0.775 541 G HN 0.527 nan 8.290 nan 0.000 0.543 542 S N 0.022 115.646 115.700 -0.127 0.000 2.353 542 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 542 S C 1.899 176.297 174.600 -0.336 0.000 1.035 542 S CA 1.169 59.195 58.200 -0.290 0.000 1.025 542 S CB -0.353 62.570 63.200 -0.462 0.000 0.902 542 S HN 0.331 nan 8.310 nan 0.000 0.440 543 F N 1.479 121.384 119.950 -0.075 0.000 2.797 543 F HA 0.368 4.895 4.527 -0.000 0.000 0.302 543 F C 1.180 176.944 175.800 -0.059 0.000 1.130 543 F CA -0.033 57.925 58.000 -0.069 0.000 1.387 543 F CB -0.118 38.832 39.000 -0.083 0.000 1.107 543 F HN 0.191 nan 8.300 nan 0.000 0.577 544 N N 1.964 120.709 118.700 0.074 0.000 2.746 544 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 544 N C -0.992 174.544 175.510 0.044 0.000 1.055 544 N CA 0.251 53.325 53.050 0.039 0.000 0.699 544 N CB -1.077 37.425 38.487 0.025 0.000 0.919 544 N HN 0.264 nan 8.380 nan 0.000 0.548 545 L N 0.214 121.460 121.223 0.038 0.000 2.333 545 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 545 L C 0.533 177.413 176.870 0.017 0.000 1.010 545 L CA -0.955 53.895 54.840 0.017 0.000 0.818 545 L CB 1.312 43.362 42.059 -0.016 0.000 1.306 545 L HN -0.024 nan 8.230 nan 0.000 0.430 546 D N 1.620 122.040 120.400 0.032 0.000 2.339 546 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 546 D C -1.636 174.718 176.300 0.091 0.000 1.115 546 D CA -1.218 52.819 54.000 0.061 0.000 0.917 546 D CB 1.607 42.445 40.800 0.063 0.000 1.192 546 D HN 0.249 nan 8.370 nan 0.000 0.428 547 P HA -0.127 nan 4.420 nan 0.000 0.216 547 P C 1.482 178.976 177.300 0.322 0.000 1.150 547 P CA 1.035 64.355 63.100 0.368 0.000 0.843 547 P CB 0.291 32.207 31.700 0.359 0.000 0.787 548 S N -0.917 114.895 115.700 0.188 0.000 2.359 548 S HA -0.237 4.232 4.470 -0.000 0.000 0.224 548 S C 1.990 176.676 174.600 0.143 0.000 1.035 548 S CA 1.506 59.797 58.200 0.151 0.000 1.018 548 S CB -0.655 62.610 63.200 0.107 0.000 0.876 548 S HN 0.274 nan 8.310 nan 0.000 0.448 549 E N -0.135 120.127 120.200 0.103 0.000 2.072 549 E HA -0.100 4.249 4.350 -0.000 0.000 0.190 549 E C 2.120 178.742 176.600 0.036 0.000 0.982 549 E CA 0.744 57.185 56.400 0.068 0.000 0.803 549 E CB -0.171 29.549 29.700 0.033 0.000 0.755 549 E HN 0.320 nan 8.360 nan 0.000 0.453 550 L N 1.912 123.137 121.223 0.002 0.000 2.012 550 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 550 L C 2.285 179.178 176.870 0.039 0.000 1.073 550 L CA 2.389 57.166 54.840 -0.104 0.000 0.748 550 L CB -0.803 41.023 42.059 -0.388 0.000 0.891 550 L HN 0.153 nan 8.230 nan 0.000 0.431 551 E N -0.072 120.294 120.200 0.276 0.000 2.070 551 E HA -0.310 4.040 4.350 -0.000 0.000 0.197 551 E C 2.180 178.927 176.600 0.245 0.000 1.004 551 E CA 2.062 58.662 56.400 0.333 0.000 0.805 551 E CB -0.466 29.417 29.700 0.305 0.000 0.744 551 E HN 0.636 nan 8.360 nan 0.000 0.451 552 E N -0.192 120.138 120.200 0.217 0.000 2.085 552 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 552 E C 2.184 178.912 176.600 0.213 0.000 0.994 552 E CA 1.483 58.035 56.400 0.253 0.000 0.801 552 E CB -0.161 29.678 29.700 0.231 0.000 0.743 552 E HN 0.404 nan 8.360 nan 0.000 0.453 553 L N 0.425 121.682 121.223 0.056 0.000 2.027 553 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 553 L C 2.676 179.546 176.870 0.000 0.000 1.074 553 L CA 0.739 55.525 54.840 -0.090 0.000 0.745 553 L CB -0.435 41.487 42.059 -0.228 0.000 0.898 553 L HN 0.221 nan 8.230 nan 0.000 0.433 554 L N -0.938 120.267 121.223 -0.029 0.000 2.083 554 L HA -0.266 4.073 4.340 -0.000 0.000 0.209 554 L C 2.655 179.599 176.870 0.123 0.000 1.083 554 L CA 1.373 56.150 54.840 -0.105 0.000 0.752 554 L CB -0.793 40.998 42.059 -0.447 0.000 0.899 554 L HN 0.378 nan 8.230 nan 0.000 0.433 555 H N -1.179 117.963 119.070 0.120 0.000 2.387 555 H HA -0.271 4.285 4.556 -0.001 0.000 0.299 555 H C 2.318 177.752 175.328 0.177 0.000 1.090 555 H CA 1.693 57.847 56.048 0.178 0.000 1.332 555 H CB 0.121 29.995 29.762 0.187 0.000 1.386 555 H HN 0.328 nan 8.280 nan 0.000 0.516 556 Y N 1.153 121.524 120.300 0.119 0.000 2.145 556 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 556 Y C 2.277 178.222 175.900 0.075 0.000 1.145 556 Y CA 1.566 59.718 58.100 0.085 0.000 1.148 556 Y CB -0.340 38.200 38.460 0.133 0.000 0.981 556 Y HN 0.136 nan 8.280 nan 0.000 0.507 557 L N -1.175 120.159 121.223 0.185 0.000 2.201 557 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 557 L C 2.259 179.146 176.870 0.028 0.000 1.105 557 L CA 0.664 55.556 54.840 0.086 0.000 0.775 557 L CB -0.558 41.545 42.059 0.073 0.000 0.913 557 L HN 0.153 nan 8.230 nan 0.000 0.440 558 V N -0.233 119.736 119.914 0.092 0.000 2.323 558 V HA -0.223 3.896 4.120 -0.000 0.000 0.244 558 V C 2.601 178.730 176.094 0.058 0.000 1.041 558 V CA 1.558 63.931 62.300 0.122 0.000 1.025 558 V CB -0.499 31.478 31.823 0.256 0.000 0.656 558 V HN 0.393 nan 8.190 nan 0.000 0.451 559 R N -0.185 120.324 120.500 0.016 0.000 2.105 559 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 559 R C 2.329 178.567 176.300 -0.104 0.000 1.135 559 R CA 1.890 57.953 56.100 -0.061 0.000 0.967 559 R CB -0.257 29.952 30.300 -0.152 0.000 0.861 559 R HN 0.615 nan 8.270 nan 0.000 0.442 560 E N -0.580 119.521 120.200 -0.166 0.000 2.285 560 E HA -0.082 4.267 4.350 -0.000 0.000 0.194 560 E C 0.669 177.233 176.600 -0.059 0.000 0.997 560 E CA 0.765 57.081 56.400 -0.141 0.000 0.845 560 E CB 0.266 29.852 29.700 -0.190 0.000 0.782 560 E HN 0.471 nan 8.360 nan 0.000 0.491 561 G N -0.151 108.624 108.800 -0.041 0.000 2.141 561 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.231 561 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.231 561 G C 0.776 175.641 174.900 -0.059 0.000 0.984 561 G CA 0.350 45.431 45.100 -0.031 0.000 0.660 561 G HN 0.228 nan 8.290 nan 0.000 0.525 562 V N 0.092 119.973 119.914 -0.055 0.000 2.407 562 V HA 0.280 4.400 4.120 -0.000 0.000 0.245 562 V C 1.672 177.673 176.094 -0.156 0.000 1.041 562 V CA 1.705 63.943 62.300 -0.103 0.000 1.040 562 V CB -0.128 31.702 31.823 0.012 0.000 0.671 562 V HN 0.414 nan 8.190 nan 0.000 0.455 563 L N -0.563 120.630 121.223 -0.049 0.000 2.322 563 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 563 L C -0.981 175.911 176.870 0.037 0.000 1.012 563 L CA -0.591 54.243 54.840 -0.010 0.000 0.815 563 L CB 2.088 44.129 42.059 -0.030 0.000 1.295 563 L HN -0.133 nan 8.230 nan 0.000 0.438 564 V N 1.237 121.185 119.914 0.057 0.000 2.577 564 V HA 0.276 4.396 4.120 -0.000 0.000 0.303 564 V C -0.261 175.783 176.094 -0.084 0.000 1.042 564 V CA -0.892 61.395 62.300 -0.021 0.000 0.872 564 V CB 1.950 33.709 31.823 -0.107 0.000 0.998 564 V HN 0.609 nan 8.190 nan 0.000 0.423 565 K N 3.091 123.393 120.400 -0.164 0.000 2.316 565 K HA 0.353 4.672 4.320 -0.000 0.000 0.289 565 K C 0.253 176.617 176.600 -0.394 0.000 1.070 565 K CA -0.371 55.663 56.287 -0.422 0.000 0.928 565 K CB 0.919 33.169 32.500 -0.416 0.000 1.039 565 K HN 0.547 nan 8.250 nan 0.000 0.480 566 I N 3.416 123.773 120.570 -0.356 0.000 2.339 566 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 566 I C 0.642 176.735 176.117 -0.039 0.000 1.096 566 I CA 0.917 62.033 61.300 -0.306 0.000 1.408 566 I CB -0.219 37.630 38.000 -0.250 0.000 1.092 566 I HN 0.786 nan 8.210 nan 0.000 0.423 567 N N -2.392 116.292 118.700 -0.027 0.000 3.439 567 N HA 0.115 4.855 4.740 -0.000 0.000 0.313 567 N C 0.105 175.538 175.510 -0.129 0.000 1.598 567 N CA -0.496 52.535 53.050 -0.031 0.000 0.830 567 N CB -0.052 38.472 38.487 0.062 0.000 1.849 567 N HN -0.284 nan 8.380 nan 0.000 0.598 568 D N -0.435 119.907 120.400 -0.097 0.000 2.263 568 D HA -0.128 4.511 4.640 -0.000 0.000 0.208 568 D C 1.000 177.258 176.300 -0.071 0.000 0.971 568 D CA 1.129 55.058 54.000 -0.119 0.000 0.867 568 D CB 0.229 40.949 40.800 -0.133 0.000 0.929 568 D HN 0.740 nan 8.370 nan 0.000 0.492 569 E N -1.088 119.060 120.200 -0.086 0.000 2.140 569 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 569 E C -0.159 176.368 176.600 -0.123 0.000 0.973 569 E CA 0.155 56.446 56.400 -0.183 0.000 0.829 569 E CB 0.308 29.722 29.700 -0.477 0.000 0.781 569 E HN 0.083 nan 8.360 nan 0.000 0.466 570 F N 0.635 120.741 119.950 0.259 0.000 2.449 570 F HA 0.372 4.899 4.527 -0.000 0.000 0.342 570 F C -0.946 175.028 175.800 0.291 0.000 1.127 570 F CA -1.190 57.042 58.000 0.386 0.000 0.975 570 F CB 1.152 40.410 39.000 0.430 0.000 1.146 570 F HN -0.083 nan 8.300 nan 0.000 0.444 571 Y N 1.297 121.930 120.300 0.555 0.000 2.409 571 Y HA 0.430 4.980 4.550 -0.000 0.000 0.339 571 Y C -0.952 175.201 175.900 0.421 0.000 1.033 571 Y CA -1.399 56.888 58.100 0.312 0.000 1.094 571 Y CB 1.353 39.776 38.460 -0.061 0.000 1.210 571 Y HN 0.459 nan 8.280 nan 0.000 0.456 572 W N 2.346 123.734 121.300 0.147 0.000 2.632 572 W HA 0.318 4.978 4.660 -0.000 0.000 0.328 572 W C 0.045 176.641 176.519 0.128 0.000 1.044 572 W CA -1.016 56.432 57.345 0.173 0.000 1.225 572 W CB 0.683 30.179 29.460 0.060 0.000 1.396 572 W HN 0.455 nan 8.180 nan 0.000 0.499 573 H N 3.888 123.134 119.070 0.293 0.000 3.034 573 H HA -0.035 4.521 4.556 -0.000 0.000 0.324 573 H C 1.702 177.162 175.328 0.221 0.000 1.015 573 H CA 1.186 57.358 56.048 0.206 0.000 1.429 573 H CB 0.942 30.811 29.762 0.177 0.000 1.429 573 H HN 0.653 nan 8.280 nan 0.000 0.585 574 R N 3.192 123.529 120.500 -0.272 0.000 2.113 574 R HA -0.243 4.096 4.340 -0.000 0.000 0.244 574 R C 2.298 178.617 176.300 0.033 0.000 1.142 574 R CA 2.321 58.344 56.100 -0.127 0.000 0.953 574 R CB -0.132 30.042 30.300 -0.209 0.000 0.860 574 R HN 0.793 nan 8.270 nan 0.000 0.438 575 Q N -0.558 119.302 119.800 0.100 0.000 2.084 575 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 575 Q C 1.953 178.136 176.000 0.306 0.000 0.978 575 Q CA 1.688 57.640 55.803 0.249 0.000 0.844 575 Q CB -0.140 28.821 28.738 0.372 0.000 0.898 575 Q HN 0.503 nan 8.270 nan 0.000 0.426 576 A N 0.773 123.842 122.820 0.415 0.000 1.877 576 A HA -0.194 4.125 4.320 -0.000 0.000 0.216 576 A C 1.993 179.979 177.584 0.670 0.000 1.186 576 A CA 1.434 53.776 52.037 0.509 0.000 0.620 576 A CB -0.866 18.414 19.000 0.466 0.000 0.822 576 A HN 0.491 nan 8.150 nan 0.000 0.443 577 L N 0.175 121.711 121.223 0.522 0.000 2.017 577 L HA -0.044 4.295 4.340 -0.000 0.000 0.208 577 L C 2.429 179.345 176.870 0.077 0.000 1.073 577 L CA 2.467 57.454 54.840 0.245 0.000 0.745 577 L CB -1.111 40.984 42.059 0.060 0.000 0.894 577 L HN 0.313 nan 8.230 nan 0.000 0.432 578 G N -1.165 107.691 108.800 0.093 0.000 2.469 578 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.219 578 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.219 578 G C 1.440 176.395 174.900 0.092 0.000 1.150 578 G CA 0.964 46.087 45.100 0.039 0.000 0.763 578 G HN 0.563 nan 8.290 nan 0.000 0.561 579 E N 0.471 120.813 120.200 0.237 0.000 2.106 579 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 579 E C 2.931 179.723 176.600 0.319 0.000 0.984 579 E CA 0.689 57.296 56.400 0.346 0.000 0.806 579 E CB -0.183 29.796 29.700 0.466 0.000 0.750 579 E HN 0.418 nan 8.360 nan 0.000 0.458 580 A N 1.575 124.500 122.820 0.175 0.000 1.902 580 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 580 A C 2.061 179.493 177.584 -0.254 0.000 1.181 580 A CA 1.272 53.090 52.037 -0.365 0.000 0.623 580 A CB -0.369 18.323 19.000 -0.513 0.000 0.818 580 A HN 0.074 nan 8.150 nan 0.000 0.443 581 R N -0.384 119.986 120.500 -0.215 0.000 2.096 581 R HA -0.133 4.206 4.340 -0.000 0.000 0.235 581 R C 2.115 178.410 176.300 -0.009 0.000 1.127 581 R CA 1.521 57.454 56.100 -0.277 0.000 0.968 581 R CB -0.354 29.543 30.300 -0.671 0.000 0.861 581 R HN 0.694 nan 8.270 nan 0.000 0.440 582 E N 0.224 120.436 120.200 0.019 0.000 2.038 582 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 582 E C 2.095 178.724 176.600 0.048 0.000 1.000 582 E CA 1.555 58.000 56.400 0.075 0.000 0.803 582 E CB -0.088 29.666 29.700 0.090 0.000 0.750 582 E HN 0.081 nan 8.360 nan 0.000 0.448 583 V N 1.494 121.414 119.914 0.009 0.000 2.287 583 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 583 V C 2.272 178.298 176.094 -0.113 0.000 1.053 583 V CA 1.726 63.999 62.300 -0.043 0.000 1.027 583 V CB -0.426 31.333 31.823 -0.106 0.000 0.646 583 V HN 0.271 nan 8.190 nan 0.000 0.447 584 I N -0.352 120.131 120.570 -0.145 0.000 2.315 584 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 584 I C 2.547 178.586 176.117 -0.129 0.000 1.117 584 I CA 1.619 62.774 61.300 -0.241 0.000 1.404 584 I CB -0.369 37.531 38.000 -0.168 0.000 1.071 584 I HN 0.285 nan 8.210 nan 0.000 0.419 585 K N 1.303 121.738 120.400 0.059 0.000 2.026 585 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 585 K C 1.954 178.551 176.600 -0.004 0.000 1.048 585 K CA 2.098 58.422 56.287 0.060 0.000 0.929 585 K CB -0.143 32.457 32.500 0.167 0.000 0.713 585 K HN 0.157 nan 8.250 nan 0.000 0.439 586 N N 0.415 119.110 118.700 -0.007 0.000 2.120 586 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 586 N C 1.758 177.243 175.510 -0.041 0.000 1.024 586 N CA 1.084 54.125 53.050 -0.014 0.000 0.852 586 N CB -0.175 38.312 38.487 -0.001 0.000 1.003 586 N HN 0.203 nan 8.380 nan 0.000 0.424 587 L N 0.634 121.796 121.223 -0.101 0.000 1.989 587 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 587 L C 1.989 178.820 176.870 -0.064 0.000 1.071 587 L CA 2.220 56.980 54.840 -0.134 0.000 0.749 587 L CB -1.177 40.694 42.059 -0.313 0.000 0.890 587 L HN 0.232 nan 8.230 nan 0.000 0.431 588 A N -1.203 121.581 122.820 -0.061 0.000 2.168 588 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 588 A C 2.326 179.949 177.584 0.066 0.000 1.152 588 A CA 1.213 53.326 52.037 0.126 0.000 0.716 588 A CB -0.975 18.157 19.000 0.220 0.000 0.794 588 A HN 0.695 nan 8.150 nan 0.000 0.465 589 S N -0.299 115.414 115.700 0.020 0.000 2.474 589 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 589 S C 1.474 176.085 174.600 0.018 0.000 0.997 589 S CA 1.540 59.747 58.200 0.012 0.000 0.949 589 S CB -0.923 62.279 63.200 0.004 0.000 0.766 589 S HN 0.748 nan 8.310 nan 0.000 0.517 590 T N -2.263 112.308 114.554 0.029 0.000 3.145 590 T HA 0.597 4.947 4.350 -0.000 0.000 0.255 590 T C 0.846 175.570 174.700 0.039 0.000 1.039 590 T CA 0.097 62.214 62.100 0.029 0.000 0.928 590 T CB 0.009 68.892 68.868 0.026 0.000 1.029 590 T HN 1.139 nan 8.240 nan 0.000 0.554 591 G N 1.584 110.416 108.800 0.053 0.000 2.371 591 G HA2 0.213 4.172 3.960 -0.000 0.000 0.663 591 G HA3 0.213 4.172 3.960 -0.000 0.000 0.663 591 G C -3.194 171.760 174.900 0.089 0.000 1.311 591 G CA -1.189 43.941 45.100 0.050 0.000 0.985 591 G HN 0.182 nan 8.290 nan 0.000 0.566 592 P HA 0.491 nan 4.420 nan 0.000 0.266 592 P C -0.349 176.975 177.300 0.040 0.000 1.195 592 P CA 0.163 63.247 63.100 -0.026 0.000 0.768 592 P CB 0.125 31.774 31.700 -0.085 0.000 0.838 593 F N -0.115 119.825 119.950 -0.016 0.000 2.546 593 F HA 0.828 5.354 4.527 -0.001 0.000 0.320 593 F C 0.308 176.104 175.800 -0.007 0.000 1.076 593 F CA -1.200 56.795 58.000 -0.009 0.000 0.928 593 F CB 0.898 39.894 39.000 -0.007 0.000 1.189 593 F HN 0.314 nan 8.300 nan 0.000 0.465 594 G N 1.368 110.242 108.800 0.124 0.000 2.522 594 G HA2 0.369 4.329 3.960 -0.000 0.000 0.304 594 G HA3 0.369 4.329 3.960 -0.000 0.000 0.304 594 G C 0.124 175.132 174.900 0.181 0.000 1.210 594 G CA -0.749 44.386 45.100 0.058 0.000 0.960 594 G HN 0.918 nan 8.290 nan 0.000 0.497 595 L N 0.994 122.280 121.223 0.104 0.000 2.012 595 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 595 L C 2.946 179.885 176.870 0.116 0.000 1.073 595 L CA 2.951 57.863 54.840 0.120 0.000 0.748 595 L CB -0.810 41.291 42.059 0.069 0.000 0.891 595 L HN 0.571 nan 8.230 nan 0.000 0.431 596 A N -0.874 122.000 122.820 0.090 0.000 1.902 596 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 596 A C 2.170 179.801 177.584 0.078 0.000 1.181 596 A CA 1.880 53.962 52.037 0.075 0.000 0.623 596 A CB -0.673 18.362 19.000 0.058 0.000 0.818 596 A HN 0.629 nan 8.150 nan 0.000 0.443 597 E N -0.333 119.928 120.200 0.101 0.000 2.110 597 E HA -0.077 4.272 4.350 -0.000 0.000 0.193 597 E C 2.294 178.923 176.600 0.048 0.000 0.988 597 E CA 0.922 57.376 56.400 0.089 0.000 0.804 597 E CB -0.278 29.501 29.700 0.133 0.000 0.745 597 E HN 0.626 nan 8.360 nan 0.000 0.458 598 A N 1.708 124.581 122.820 0.088 0.000 1.898 598 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 598 A C 2.131 179.704 177.584 -0.019 0.000 1.181 598 A CA 1.184 53.205 52.037 -0.028 0.000 0.620 598 A CB -0.367 18.677 19.000 0.074 0.000 0.819 598 A HN 0.020 nan 8.150 nan 0.000 0.442 599 R N 0.264 120.789 120.500 0.041 0.000 2.081 599 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 599 R C 1.235 177.561 176.300 0.044 0.000 1.131 599 R CA 2.076 58.206 56.100 0.050 0.000 0.960 599 R CB -0.779 29.565 30.300 0.073 0.000 0.856 599 R HN 0.466 nan 8.270 nan 0.000 0.436 600 D N 0.457 120.881 120.400 0.039 0.000 2.117 600 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 600 D C 1.743 178.061 176.300 0.030 0.000 0.987 600 D CA 1.660 55.684 54.000 0.039 0.000 0.829 600 D CB -0.295 40.526 40.800 0.035 0.000 0.961 600 D HN 0.355 nan 8.370 nan 0.000 0.460 601 A N 0.405 123.221 122.820 -0.005 0.000 1.930 601 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 601 A C 2.222 179.803 177.584 -0.005 0.000 1.175 601 A CA 0.807 52.831 52.037 -0.023 0.000 0.627 601 A CB -0.581 18.361 19.000 -0.098 0.000 0.815 601 A HN 0.230 nan 8.150 nan 0.000 0.443 602 L N -0.873 120.319 121.223 -0.052 0.000 2.591 602 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 602 L C 1.560 178.562 176.870 0.220 0.000 1.133 602 L CA 0.361 55.166 54.840 -0.057 0.000 0.880 602 L CB -0.370 41.515 42.059 -0.290 0.000 1.033 602 L HN 0.522 nan 8.230 nan 0.000 0.450 603 G N 0.513 109.404 108.800 0.150 0.000 2.341 603 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.292 603 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.292 603 G C 0.355 175.340 174.900 0.143 0.000 1.021 603 G CA 0.729 45.915 45.100 0.144 0.000 0.905 603 G HN 0.393 nan 8.290 nan 0.000 0.508 604 S N -1.376 114.404 115.700 0.133 0.000 2.702 604 S HA 0.912 5.382 4.470 -0.000 0.000 0.272 604 S C 0.662 175.356 174.600 0.157 0.000 1.068 604 S CA 0.745 59.033 58.200 0.148 0.000 0.964 604 S CB 1.341 64.635 63.200 0.156 0.000 1.307 604 S HN 1.674 nan 8.310 nan 0.000 0.567 605 S N -0.708 115.124 115.700 0.220 0.000 2.661 605 S HA 0.545 5.014 4.470 -0.000 0.000 0.285 605 S C 0.323 175.015 174.600 0.152 0.000 1.138 605 S CA -0.903 57.404 58.200 0.178 0.000 0.855 605 S CB 1.356 64.670 63.200 0.189 0.000 1.136 605 S HN 0.668 nan 8.310 nan 0.000 0.484 606 R N 0.781 121.338 120.500 0.094 0.000 2.096 606 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 606 R C 2.214 178.544 176.300 0.050 0.000 1.127 606 R CA 1.474 57.618 56.100 0.073 0.000 0.968 606 R CB -0.430 29.904 30.300 0.056 0.000 0.861 606 R HN 0.788 nan 8.270 nan 0.000 0.440 607 K N 0.522 120.919 120.400 -0.005 0.000 2.059 607 K HA -0.243 4.076 4.320 -0.000 0.000 0.212 607 K C 1.525 177.998 176.600 -0.211 0.000 1.050 607 K CA 1.878 58.095 56.287 -0.117 0.000 0.927 607 K CB -0.148 32.186 32.500 -0.278 0.000 0.714 607 K HN 0.253 nan 8.250 nan 0.000 0.447 608 Y N -0.500 119.779 120.300 -0.036 0.000 2.347 608 Y HA -0.057 4.492 4.550 -0.001 0.000 0.294 608 Y C 2.209 178.134 175.900 0.042 0.000 1.117 608 Y CA 0.400 58.424 58.100 -0.127 0.000 1.184 608 Y CB 0.284 38.688 38.460 -0.093 0.000 1.047 608 Y HN -0.145 nan 8.280 nan 0.000 0.546 609 V N -0.474 119.562 119.914 0.203 0.000 2.488 609 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 609 V C 2.131 178.286 176.094 0.101 0.000 1.046 609 V CA 0.997 63.383 62.300 0.144 0.000 1.053 609 V CB -0.502 31.390 31.823 0.116 0.000 0.679 609 V HN 0.276 nan 8.190 nan 0.000 0.458 610 L N 1.244 122.525 121.223 0.095 0.000 1.989 610 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 610 L C -0.162 176.762 176.870 0.089 0.000 1.071 610 L CA 2.556 57.445 54.840 0.083 0.000 0.749 610 L CB -1.827 40.276 42.059 0.073 0.000 0.890 610 L HN 0.252 nan 8.230 nan 0.000 0.431 611 P HA -0.176 nan 4.420 nan 0.000 0.216 611 P C 1.963 179.319 177.300 0.093 0.000 1.150 611 P CA 1.177 64.364 63.100 0.145 0.000 0.837 611 P CB -0.132 31.727 31.700 0.265 0.000 0.786 612 L N -0.828 120.412 121.223 0.027 0.000 2.012 612 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 612 L C 2.191 179.053 176.870 -0.014 0.000 1.073 612 L CA 1.899 56.654 54.840 -0.141 0.000 0.748 612 L CB -1.343 40.547 42.059 -0.281 0.000 0.891 612 L HN -0.124 nan 8.230 nan 0.000 0.431 613 L N -0.864 120.378 121.223 0.032 0.000 2.093 613 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 613 L C 2.518 179.420 176.870 0.053 0.000 1.085 613 L CA 1.306 56.189 54.840 0.071 0.000 0.755 613 L CB -0.582 41.539 42.059 0.104 0.000 0.904 613 L HN 0.384 nan 8.230 nan 0.000 0.435 614 E N -0.660 119.573 120.200 0.054 0.000 2.072 614 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 614 E C 2.005 178.624 176.600 0.033 0.000 0.985 614 E CA 1.317 57.739 56.400 0.038 0.000 0.801 614 E CB -0.181 29.549 29.700 0.051 0.000 0.750 614 E HN 0.444 nan 8.360 nan 0.000 0.452 615 Y N 1.558 121.828 120.300 -0.050 0.000 2.128 615 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 615 Y C 1.898 177.761 175.900 -0.061 0.000 1.154 615 Y CA 1.432 59.487 58.100 -0.075 0.000 1.149 615 Y CB -0.213 38.165 38.460 -0.136 0.000 0.976 615 Y HN -0.063 nan 8.280 nan 0.000 0.505 616 L N 0.058 121.186 121.223 -0.158 0.000 2.191 616 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 616 L C 1.934 178.745 176.870 -0.099 0.000 1.103 616 L CA 1.251 56.004 54.840 -0.145 0.000 0.769 616 L CB -0.573 41.549 42.059 0.106 0.000 0.908 616 L HN 0.242 nan 8.230 nan 0.000 0.438 617 D N -0.401 119.949 120.400 -0.083 0.000 2.117 617 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 617 D C 2.199 178.428 176.300 -0.118 0.000 0.982 617 D CA 0.993 54.947 54.000 -0.076 0.000 0.828 617 D CB -0.028 40.739 40.800 -0.055 0.000 0.967 617 D HN 0.196 nan 8.370 nan 0.000 0.464 618 Q N 0.403 120.099 119.800 -0.173 0.000 2.050 618 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 618 Q C 2.007 177.882 176.000 -0.208 0.000 0.980 618 Q CA 1.110 56.808 55.803 -0.176 0.000 0.840 618 Q CB -0.024 28.607 28.738 -0.178 0.000 0.898 618 Q HN 0.321 nan 8.270 nan 0.000 0.424 619 V N -2.707 116.999 119.914 -0.347 0.000 3.623 619 V HA 0.184 4.303 4.120 -0.000 0.000 0.271 619 V C 0.092 176.114 176.094 -0.119 0.000 1.248 619 V CA 0.514 62.660 62.300 -0.256 0.000 1.156 619 V CB -0.688 30.911 31.823 -0.374 0.000 0.870 619 V HN 0.429 nan 8.190 nan 0.000 0.453 620 K N -1.610 118.733 120.400 -0.096 0.000 3.230 620 K HA -0.275 4.045 4.320 -0.000 0.000 0.285 620 K C 0.482 177.089 176.600 0.011 0.000 1.196 620 K CA 1.043 57.304 56.287 -0.043 0.000 0.838 620 K CB -2.234 30.239 32.500 -0.045 0.000 1.262 620 K HN 0.595 nan 8.250 nan 0.000 0.492 621 F N 1.735 121.620 119.950 -0.109 0.000 2.187 621 F HA -0.084 4.442 4.527 -0.000 0.000 0.295 621 F C 1.635 177.415 175.800 -0.033 0.000 1.091 621 F CA 1.540 59.501 58.000 -0.065 0.000 1.308 621 F CB 0.288 39.248 39.000 -0.066 0.000 1.030 621 F HN 0.139 nan 8.300 nan 0.000 0.487 622 T N -0.461 114.111 114.554 0.030 0.000 2.949 622 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 622 T C -0.629 174.034 174.700 -0.063 0.000 1.034 622 T CA -1.000 61.078 62.100 -0.036 0.000 1.018 622 T CB 2.244 71.170 68.868 0.096 0.000 1.135 622 T HN 0.410 nan 8.240 nan 0.000 0.532 623 R N 0.084 120.531 120.500 -0.089 0.000 2.626 623 R HA 0.482 4.821 4.340 -0.000 0.000 0.274 623 R C -1.109 175.122 176.300 -0.115 0.000 1.031 623 R CA -1.043 55.003 56.100 -0.090 0.000 0.898 623 R CB 1.574 31.824 30.300 -0.084 0.000 1.222 623 R HN 0.633 nan 8.270 nan 0.000 0.455 624 R N 1.963 122.401 120.500 -0.104 0.000 2.442 624 R HA 0.290 4.629 4.340 -0.000 0.000 0.291 624 R C -0.574 175.662 176.300 -0.107 0.000 1.069 624 R CA -0.487 55.542 56.100 -0.119 0.000 1.022 624 R CB 1.270 31.514 30.300 -0.092 0.000 0.976 624 R HN 0.327 nan 8.270 nan 0.000 0.443 625 V N 2.980 122.819 119.914 -0.124 0.000 2.443 625 V HA 0.359 4.479 4.120 -0.000 0.000 0.293 625 V C 1.014 177.053 176.094 -0.092 0.000 1.021 625 V CA 0.014 62.255 62.300 -0.098 0.000 0.848 625 V CB 1.053 32.817 31.823 -0.098 0.000 0.998 625 V HN 1.138 nan 8.190 nan 0.000 0.424 626 G N 4.956 113.714 108.800 -0.069 0.000 2.622 626 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.307 626 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.307 626 G C 0.464 175.324 174.900 -0.066 0.000 1.226 626 G CA 0.718 45.783 45.100 -0.059 0.000 0.997 626 G HN 1.037 nan 8.290 nan 0.000 0.551 627 D N 1.205 121.565 120.400 -0.066 0.000 2.525 627 D HA 0.317 4.957 4.640 -0.000 0.000 0.229 627 D C 0.714 176.954 176.300 -0.099 0.000 1.202 627 D CA 0.369 54.329 54.000 -0.067 0.000 0.828 627 D CB 0.150 40.924 40.800 -0.044 0.000 1.008 627 D HN 0.646 nan 8.370 nan 0.000 0.493 628 K N -0.401 119.913 120.400 -0.143 0.000 2.197 628 K HA 0.662 4.981 4.320 -0.000 0.000 0.247 628 K C -0.303 176.091 176.600 -0.343 0.000 1.077 628 K CA -0.900 55.243 56.287 -0.240 0.000 0.882 628 K CB 2.106 34.483 32.500 -0.204 0.000 1.396 628 K HN -0.180 nan 8.250 nan 0.000 0.482 629 R N 0.291 120.412 120.500 -0.633 0.000 2.808 629 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 629 R C -1.100 174.859 176.300 -0.569 0.000 0.995 629 R CA -0.916 54.803 56.100 -0.635 0.000 0.917 629 R CB 2.090 31.947 30.300 -0.739 0.000 1.217 629 R HN 0.455 nan 8.270 nan 0.000 0.471 630 V N -1.705 118.066 119.914 -0.238 0.000 3.126 630 V HA 0.663 4.783 4.120 -0.000 0.000 0.314 630 V C -0.640 175.436 176.094 -0.031 0.000 1.138 630 V CA -0.882 61.387 62.300 -0.053 0.000 1.034 630 V CB 2.142 33.927 31.823 -0.063 0.000 1.075 630 V HN 0.401 nan 8.190 nan 0.000 0.442 631 V N 2.467 122.353 119.914 -0.047 0.000 2.406 631 V HA 0.355 4.475 4.120 -0.000 0.000 0.272 631 V C 0.892 176.830 176.094 -0.260 0.000 1.043 631 V CA 0.797 62.936 62.300 -0.268 0.000 0.915 631 V CB 1.024 32.608 31.823 -0.398 0.000 0.988 631 V HN 0.965 nan 8.190 nan 0.000 0.466 632 V N 5.673 125.416 119.914 -0.285 0.000 2.504 632 V HA 0.555 4.675 4.120 -0.000 0.000 0.215 632 V C 1.082 177.058 176.094 -0.198 0.000 1.123 632 V CA 1.367 63.555 62.300 -0.187 0.000 1.143 632 V CB 0.289 32.034 31.823 -0.129 0.000 0.743 632 V HN 0.841 nan 8.190 nan 0.000 0.494 633 G N 0.000 108.696 108.800 -0.174 0.000 5.446 633 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 633 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 633 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 633 G HN 0.000 nan 8.290 nan 0.000 0.925