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 1bs7_1_B DATA FIRST_RESID 501 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA 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 501 S HA 0.000 nan 4.470 nan 0.000 0.327 501 S C 0.000 174.618 174.600 0.031 0.000 1.055 501 S CA 0.000 58.217 58.200 0.029 0.000 1.107 501 S CB 0.000 63.211 63.200 0.018 0.000 0.593 502 V N 3.592 123.523 119.914 0.028 0.000 2.455 502 V HA 0.338 4.458 4.120 0.000 0.000 0.273 502 V C 0.119 176.218 176.094 0.009 0.000 1.045 502 V CA -0.249 62.066 62.300 0.025 0.000 0.976 502 V CB 0.183 32.024 31.823 0.030 0.000 0.993 502 V HN 0.681 nan 8.190 nan 0.000 0.475 503 L N 3.881 125.103 121.223 -0.002 0.000 2.416 503 L HA 0.497 4.837 4.340 0.000 0.000 0.262 503 L C 0.351 177.211 176.870 -0.016 0.000 1.093 503 L CA -0.401 54.430 54.840 -0.015 0.000 0.801 503 L CB 0.785 42.825 42.059 -0.031 0.000 1.191 503 L HN 0.590 nan 8.230 nan 0.000 0.459 504 Q N 0.888 120.673 119.800 -0.025 0.000 2.267 504 Q HA 0.358 4.698 4.340 0.000 0.000 0.255 504 Q C -1.333 174.646 176.000 -0.037 0.000 0.923 504 Q CA -0.572 55.212 55.803 -0.031 0.000 0.925 504 Q CB 1.700 30.412 28.738 -0.044 0.000 1.195 504 Q HN 0.432 nan 8.270 nan 0.000 0.417 505 V N 5.887 125.790 119.914 -0.019 0.000 2.407 505 V HA 0.238 4.358 4.120 0.000 0.000 0.278 505 V C 0.325 176.413 176.094 -0.010 0.000 1.037 505 V CA -0.536 61.771 62.300 0.012 0.000 0.900 505 V CB 1.016 32.888 31.823 0.081 0.000 0.983 505 V HN 0.742 nan 8.190 nan 0.000 0.459 506 L N 5.569 126.791 121.223 -0.002 0.000 2.461 506 L HA 0.385 4.725 4.340 0.000 0.000 0.272 506 L C 0.193 177.174 176.870 0.185 0.000 1.197 506 L CA -0.016 54.819 54.840 -0.008 0.000 0.836 506 L CB -0.041 42.024 42.059 0.010 0.000 1.105 506 L HN 0.663 nan 8.230 nan 0.000 0.477 507 H N 1.201 120.265 119.070 -0.010 0.000 2.731 507 H HA 0.461 5.017 4.556 0.000 0.000 0.368 507 H C -0.250 175.068 175.328 -0.015 0.000 1.168 507 H CA -1.264 54.778 56.048 -0.010 0.000 1.181 507 H CB 2.238 31.996 29.762 -0.006 0.000 1.743 507 H HN 0.542 nan 8.280 nan 0.000 0.547 508 I N 0.544 121.174 120.570 0.100 0.000 2.813 508 I HA 0.102 4.272 4.170 0.000 0.000 0.287 508 I C -1.966 174.178 176.117 0.046 0.000 1.196 508 I CA -1.544 59.776 61.300 0.034 0.000 1.421 508 I CB 0.432 38.418 38.000 -0.024 0.000 1.365 508 I HN 0.463 nan 8.210 nan 0.000 0.591 509 P HA 0.089 nan 4.420 nan 0.000 0.248 509 P C -0.380 176.922 177.300 0.003 0.000 1.708 509 P CA -0.119 62.982 63.100 0.003 0.000 1.062 509 P CB -0.096 31.601 31.700 -0.006 0.000 1.562 510 D N 2.214 122.623 120.400 0.015 0.000 2.502 510 D HA -0.102 4.538 4.640 0.000 0.000 0.249 510 D C 1.069 177.372 176.300 0.006 0.000 1.188 510 D CA 0.471 54.477 54.000 0.009 0.000 0.890 510 D CB 0.871 41.679 40.800 0.014 0.000 1.140 510 D HN 0.365 nan 8.370 nan 0.000 0.505 511 E N 3.024 123.221 120.200 -0.005 0.000 2.494 511 E HA -0.036 4.314 4.350 0.000 0.000 0.193 511 E C 1.238 177.827 176.600 -0.018 0.000 1.074 511 E CA 0.006 56.398 56.400 -0.014 0.000 0.867 511 E CB 0.180 29.866 29.700 -0.023 0.000 0.924 511 E HN 0.344 nan 8.360 nan 0.000 0.502 512 R N -0.034 120.467 120.500 0.002 0.000 2.200 512 R HA 0.061 4.401 4.340 0.000 0.000 0.208 512 R C 1.333 177.680 176.300 0.079 0.000 1.033 512 R CA 0.116 56.223 56.100 0.012 0.000 1.000 512 R CB 0.048 30.393 30.300 0.074 0.000 0.906 512 R HN 0.169 nan 8.270 nan 0.000 0.462 513 L N 0.748 122.011 121.223 0.066 0.000 2.450 513 L HA -0.119 4.221 4.340 0.000 0.000 0.224 513 L C 1.192 178.100 176.870 0.063 0.000 1.149 513 L CA 1.589 56.476 54.840 0.079 0.000 0.816 513 L CB -0.266 41.826 42.059 0.055 0.000 0.932 513 L HN 0.043 nan 8.230 nan 0.000 0.449 514 R N -0.738 119.773 120.500 0.019 0.000 2.546 514 R HA 0.220 4.560 4.340 0.000 0.000 0.320 514 R C 0.178 176.464 176.300 -0.024 0.000 1.021 514 R CA -0.124 55.972 56.100 -0.007 0.000 1.088 514 R CB -0.008 30.275 30.300 -0.028 0.000 1.278 514 R HN 0.215 nan 8.270 nan 0.000 0.557 515 K N 0.686 121.068 120.400 -0.030 0.000 2.174 515 K HA 0.328 4.648 4.320 0.000 0.000 0.275 515 K C -0.259 176.351 176.600 0.016 0.000 1.015 515 K CA -0.410 55.823 56.287 -0.091 0.000 0.933 515 K CB 2.042 34.307 32.500 -0.392 0.000 1.025 515 K HN -0.244 nan 8.250 nan 0.000 0.463 516 V N 3.187 123.100 119.914 -0.001 0.000 2.432 516 V HA 0.213 4.333 4.120 0.000 0.000 0.271 516 V C 0.293 176.425 176.094 0.063 0.000 1.046 516 V CA -0.640 61.680 62.300 0.033 0.000 0.945 516 V CB 0.859 32.687 31.823 0.009 0.000 0.992 516 V HN 0.903 nan 8.190 nan 0.000 0.471 517 A N 6.382 129.259 122.820 0.094 0.000 2.366 517 A HA 0.478 4.798 4.320 0.000 0.000 0.249 517 A C 0.305 177.927 177.584 0.062 0.000 1.084 517 A CA -0.314 51.786 52.037 0.105 0.000 0.794 517 A CB 0.340 19.389 19.000 0.081 0.000 1.034 517 A HN 0.813 nan 8.150 nan 0.000 0.491 518 K N 1.091 121.525 120.400 0.057 0.000 2.095 518 K HA 0.442 4.762 4.320 0.000 0.000 0.252 518 K C -2.720 173.895 176.600 0.025 0.000 0.977 518 K CA -1.710 54.598 56.287 0.035 0.000 0.900 518 K CB 0.712 33.233 32.500 0.034 0.000 1.060 518 K HN 0.369 nan 8.250 nan 0.000 0.449 519 P HA 0.001 nan 4.420 nan 0.000 0.269 519 P C -0.642 176.665 177.300 0.012 0.000 1.209 519 P CA -0.275 62.832 63.100 0.013 0.000 0.776 519 P CB 0.515 32.220 31.700 0.009 0.000 0.876 520 V N 3.585 123.506 119.914 0.011 0.000 2.479 520 V HA -0.029 4.091 4.120 0.000 0.000 0.281 520 V C 1.768 177.869 176.094 0.012 0.000 1.031 520 V CA 0.532 62.839 62.300 0.012 0.000 1.038 520 V CB 0.377 32.208 31.823 0.013 0.000 0.981 520 V HN 0.714 nan 8.190 nan 0.000 0.478 521 E N 4.187 124.394 120.200 0.012 0.000 2.158 521 E HA -0.049 4.301 4.350 0.000 0.000 0.191 521 E C 0.658 177.265 176.600 0.012 0.000 0.982 521 E CA 0.781 57.188 56.400 0.011 0.000 0.823 521 E CB 0.446 30.152 29.700 0.010 0.000 0.766 521 E HN 0.809 nan 8.360 nan 0.000 0.468 522 E N -0.479 119.730 120.200 0.014 0.000 2.388 522 E HA 0.146 4.496 4.350 0.000 0.000 0.289 522 E C -1.657 174.954 176.600 0.019 0.000 0.944 522 E CA -0.520 55.889 56.400 0.016 0.000 0.792 522 E CB 1.883 31.592 29.700 0.014 0.000 1.239 522 E HN -0.046 nan 8.360 nan 0.000 0.412 523 V N 5.402 125.330 119.914 0.024 0.000 2.287 523 V HA 0.149 4.269 4.120 0.000 0.000 0.246 523 V C 0.084 176.193 176.094 0.026 0.000 1.165 523 V CA -0.162 62.155 62.300 0.028 0.000 1.088 523 V CB -1.141 30.705 31.823 0.039 0.000 1.242 523 V HN 0.567 nan 8.190 nan 0.000 0.497 524 N N 3.979 122.692 118.700 0.022 0.000 2.879 524 N HA 0.609 5.349 4.740 0.000 0.000 0.329 524 N C 0.972 176.494 175.510 0.020 0.000 1.337 524 N CA -0.267 52.795 53.050 0.020 0.000 0.844 524 N CB 0.980 39.476 38.487 0.016 0.000 1.236 524 N HN 0.188 nan 8.380 nan 0.000 0.601 525 A N -1.169 121.662 122.820 0.018 0.000 2.067 525 A HA -0.090 4.230 4.320 0.000 0.000 0.217 525 A C 1.854 179.448 177.584 0.017 0.000 1.156 525 A CA 1.149 53.197 52.037 0.019 0.000 0.683 525 A CB -1.003 18.007 19.000 0.017 0.000 0.808 525 A HN 0.841 nan 8.150 nan 0.000 0.455 526 E N 0.150 120.358 120.200 0.014 0.000 2.051 526 E HA -0.186 4.164 4.350 0.000 0.000 0.192 526 E C 1.654 178.260 176.600 0.010 0.000 0.991 526 E CA 1.408 57.815 56.400 0.011 0.000 0.799 526 E CB -0.156 29.549 29.700 0.008 0.000 0.748 526 E HN 0.446 nan 8.360 nan 0.000 0.449 527 I N 1.300 121.877 120.570 0.012 0.000 2.286 527 I HA -0.245 3.925 4.170 0.000 0.000 0.248 527 I C 2.302 178.430 176.117 0.019 0.000 1.115 527 I CA 1.443 62.750 61.300 0.012 0.000 1.392 527 I CB -1.063 36.947 38.000 0.016 0.000 1.065 527 I HN 0.296 nan 8.210 nan 0.000 0.418 528 Q N -0.386 119.431 119.800 0.028 0.000 2.311 528 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 528 Q C 2.280 178.308 176.000 0.046 0.000 0.954 528 Q CA 0.503 56.332 55.803 0.043 0.000 0.885 528 Q CB 0.032 28.796 28.738 0.044 0.000 0.963 528 Q HN 0.403 nan 8.270 nan 0.000 0.471 529 R N 0.783 121.301 120.500 0.032 0.000 2.093 529 R HA -0.034 4.306 4.340 0.000 0.000 0.224 529 R C 2.003 178.315 176.300 0.020 0.000 1.101 529 R CA 0.635 56.753 56.100 0.030 0.000 0.979 529 R CB -0.022 30.290 30.300 0.021 0.000 0.877 529 R HN 0.207 nan 8.270 nan 0.000 0.441 530 I N 0.510 121.082 120.570 0.004 0.000 2.151 530 I HA -0.321 3.850 4.170 0.000 0.000 0.243 530 I C 2.256 178.355 176.117 -0.031 0.000 1.080 530 I CA 1.305 62.594 61.300 -0.019 0.000 1.339 530 I CB -0.215 37.766 38.000 -0.030 0.000 1.039 530 I HN 0.028 nan 8.210 nan 0.000 0.409 531 V N 0.661 120.568 119.914 -0.012 0.000 2.332 531 V HA -0.317 3.803 4.120 0.000 0.000 0.248 531 V C 2.023 178.151 176.094 0.056 0.000 1.055 531 V CA 2.102 64.388 62.300 -0.022 0.000 1.038 531 V CB -0.649 31.208 31.823 0.056 0.000 0.651 531 V HN 0.420 nan 8.190 nan 0.000 0.450 532 D N -0.286 120.185 120.400 0.118 0.000 2.144 532 D HA -0.123 4.517 4.640 0.000 0.000 0.200 532 D C 1.919 178.306 176.300 0.145 0.000 0.978 532 D CA 1.129 55.239 54.000 0.183 0.000 0.833 532 D CB -0.284 40.590 40.800 0.122 0.000 0.961 532 D HN 0.444 nan 8.370 nan 0.000 0.470 533 D N 0.031 120.470 120.400 0.065 0.000 2.117 533 D HA -0.063 4.577 4.640 0.000 0.000 0.198 533 D C 2.159 178.463 176.300 0.007 0.000 0.982 533 D CA 0.587 54.610 54.000 0.039 0.000 0.828 533 D CB -0.180 40.625 40.800 0.009 0.000 0.967 533 D HN 0.259 nan 8.370 nan 0.000 0.464 534 M N -0.386 119.173 119.600 -0.069 0.000 2.213 534 M HA -0.110 4.370 4.480 0.000 0.000 0.263 534 M C 1.896 178.054 176.300 -0.238 0.000 1.062 534 M CA 0.915 56.110 55.300 -0.175 0.000 1.105 534 M CB -0.166 32.273 32.600 -0.269 0.000 1.385 534 M HN -0.085 nan 8.290 nan 0.000 0.417 535 F N 0.832 120.741 119.950 -0.069 0.000 2.075 535 F HA -0.189 4.338 4.527 0.000 0.000 0.297 535 F C 2.478 178.264 175.800 -0.023 0.000 1.113 535 F CA 1.627 59.552 58.000 -0.125 0.000 1.218 535 F CB -0.828 38.182 39.000 0.017 0.000 0.984 535 F HN 0.176 nan 8.300 nan 0.000 0.472 536 E N -0.524 119.847 120.200 0.286 0.000 2.097 536 E HA -0.221 4.129 4.350 0.000 0.000 0.196 536 E C 2.035 178.726 176.600 0.151 0.000 1.000 536 E CA 2.034 58.574 56.400 0.233 0.000 0.804 536 E CB -0.092 29.698 29.700 0.150 0.000 0.740 536 E HN 0.318 nan 8.360 nan 0.000 0.454 537 T N 0.606 115.200 114.554 0.067 0.000 2.821 537 T HA -0.135 4.215 4.350 0.000 0.000 0.267 537 T C 1.746 176.453 174.700 0.012 0.000 1.046 537 T CA 1.185 63.301 62.100 0.028 0.000 1.139 537 T CB -0.116 68.744 68.868 -0.014 0.000 0.871 537 T HN 0.225 nan 8.240 nan 0.000 0.454 538 M N -0.111 119.458 119.600 -0.053 0.000 2.156 538 M HA -0.074 4.406 4.480 0.000 0.000 0.264 538 M C 1.794 178.072 176.300 -0.037 0.000 1.067 538 M CA 1.629 56.864 55.300 -0.107 0.000 1.131 538 M CB -0.199 32.253 32.600 -0.247 0.000 1.368 538 M HN 0.212 nan 8.290 nan 0.000 0.416 539 Y N 0.419 120.773 120.300 0.090 0.000 2.224 539 Y HA -0.109 4.441 4.550 0.000 0.000 0.289 539 Y C 2.694 178.622 175.900 0.047 0.000 1.146 539 Y CA 1.343 59.486 58.100 0.071 0.000 1.182 539 Y CB -1.393 37.113 38.460 0.077 0.000 0.983 539 Y HN 0.366 nan 8.280 nan 0.000 0.524 540 A N 0.216 123.153 122.820 0.195 0.000 1.858 540 A HA -0.152 4.168 4.320 0.000 0.000 0.216 540 A C 2.003 179.640 177.584 0.088 0.000 1.190 540 A CA 1.794 53.902 52.037 0.118 0.000 0.617 540 A CB -0.430 18.624 19.000 0.089 0.000 0.827 540 A HN 0.311 nan 8.150 nan 0.000 0.443 541 E N -0.066 120.177 120.200 0.072 0.000 2.482 541 E HA -0.008 4.342 4.350 0.000 0.000 0.196 541 E C -0.376 176.258 176.600 0.057 0.000 1.047 541 E CA 0.483 56.917 56.400 0.057 0.000 0.869 541 E CB -0.327 29.400 29.700 0.045 0.000 0.836 541 E HN 0.711 nan 8.360 nan 0.000 0.520 542 E N -0.155 120.092 120.200 0.078 0.000 2.287 542 E HA -0.154 4.196 4.350 0.000 0.000 0.229 542 E C 0.339 176.970 176.600 0.052 0.000 1.194 542 E CA 0.404 56.854 56.400 0.083 0.000 0.704 542 E CB -1.645 28.096 29.700 0.069 0.000 1.216 542 E HN 0.291 nan 8.360 nan 0.000 0.381 543 G N 0.319 109.135 108.800 0.027 0.000 2.531 543 G HA2 0.618 4.578 3.960 0.000 0.000 0.313 543 G HA3 0.618 4.578 3.960 0.000 0.000 0.313 543 G C 0.882 175.775 174.900 -0.013 0.000 1.238 543 G CA -0.264 44.835 45.100 -0.001 0.000 0.994 543 G HN 0.291 nan 8.290 nan 0.000 0.493 544 I N -2.846 117.706 120.570 -0.031 0.000 4.154 544 I HA 0.516 4.686 4.170 0.000 0.000 0.334 544 I C 0.584 176.673 176.117 -0.046 0.000 1.371 544 I CA -0.290 60.995 61.300 -0.026 0.000 1.110 544 I CB 0.710 38.701 38.000 -0.015 0.000 1.085 544 I HN 0.505 nan 8.210 nan 0.000 0.398 545 G N 1.638 110.398 108.800 -0.067 0.000 2.718 545 G HA2 0.669 4.630 3.960 0.000 0.000 0.295 545 G HA3 0.669 4.630 3.960 0.000 0.000 0.295 545 G C -2.216 172.645 174.900 -0.064 0.000 1.421 545 G CA -0.536 44.529 45.100 -0.059 0.000 0.902 545 G HN 0.044 nan 8.290 nan 0.000 0.501 546 L N 0.633 121.802 121.223 -0.090 0.000 2.526 546 L HA 0.816 5.156 4.340 0.000 0.000 0.263 546 L C -0.154 176.652 176.870 -0.108 0.000 0.943 546 L CA -0.422 54.351 54.840 -0.111 0.000 0.859 546 L CB 1.967 43.926 42.059 -0.166 0.000 1.313 546 L HN 1.045 nan 8.230 nan 0.000 0.406 547 A N 3.126 125.878 122.820 -0.114 0.000 2.312 547 A HA 0.748 5.068 4.320 0.000 0.000 0.326 547 A C 1.091 178.593 177.584 -0.138 0.000 1.172 547 A CA 0.054 52.041 52.037 -0.083 0.000 0.821 547 A CB 1.295 20.301 19.000 0.010 0.000 1.166 547 A HN 1.246 nan 8.150 nan 0.000 0.493 548 A N 1.403 124.153 122.820 -0.116 0.000 1.927 548 A HA -0.198 4.122 4.320 0.000 0.000 0.220 548 A C 2.279 179.743 177.584 -0.200 0.000 1.185 548 A CA 2.958 54.908 52.037 -0.146 0.000 0.639 548 A CB -1.309 17.618 19.000 -0.123 0.000 0.820 548 A HN 1.659 nan 8.150 nan 0.000 0.451 549 T N -1.865 112.584 114.554 -0.176 0.000 2.977 549 T HA -0.166 4.184 4.350 0.000 0.000 0.271 549 T C 1.750 176.359 174.700 -0.153 0.000 1.105 549 T CA 1.763 63.737 62.100 -0.209 0.000 1.116 549 T CB -0.391 68.492 68.868 0.026 0.000 0.878 549 T HN 0.653 nan 8.240 nan 0.000 0.509 550 Q N 0.337 120.029 119.800 -0.180 0.000 2.311 550 Q HA 0.088 4.428 4.340 0.000 0.000 0.203 550 Q C 1.841 177.775 176.000 -0.109 0.000 0.954 550 Q CA 1.154 56.861 55.803 -0.160 0.000 0.885 550 Q CB 0.202 28.792 28.738 -0.247 0.000 0.963 550 Q HN 0.689 nan 8.270 nan 0.000 0.471 551 V N -2.544 117.290 119.914 -0.133 0.000 3.099 551 V HA 0.201 4.321 4.120 0.000 0.000 0.356 551 V C -0.204 175.814 176.094 -0.126 0.000 1.364 551 V CA 0.064 62.299 62.300 -0.107 0.000 1.229 551 V CB 0.058 31.821 31.823 -0.100 0.000 1.227 551 V HN 0.166 nan 8.190 nan 0.000 0.493 552 D N 0.474 120.779 120.400 -0.159 0.000 2.911 552 D HA -0.219 4.421 4.640 0.000 0.000 0.227 552 D C -0.229 175.881 176.300 -0.316 0.000 1.164 552 D CA 1.170 55.066 54.000 -0.173 0.000 0.782 552 D CB -1.283 39.505 40.800 -0.020 0.000 1.094 552 D HN 0.711 nan 8.370 nan 0.000 0.425 553 I N 1.302 121.630 120.570 -0.404 0.000 2.359 553 I HA 0.137 4.307 4.170 0.000 0.000 0.284 553 I C 0.544 176.374 176.117 -0.478 0.000 1.018 553 I CA -0.660 60.442 61.300 -0.330 0.000 1.173 553 I CB 1.280 39.177 38.000 -0.171 0.000 1.326 553 I HN -0.013 nan 8.210 nan 0.000 0.462 554 H N 6.432 125.494 119.070 -0.014 0.000 2.638 554 H HA 0.330 4.886 4.556 0.000 0.000 0.232 554 H C -0.380 174.945 175.328 -0.005 0.000 1.756 554 H CA 0.052 56.095 56.048 -0.009 0.000 1.234 554 H CB -0.025 29.733 29.762 -0.007 0.000 1.616 554 H HN 0.593 nan 8.280 nan 0.000 0.510 555 Q N 0.301 120.086 119.800 -0.024 0.000 2.416 555 Q HA 0.400 4.740 4.340 0.000 0.000 0.279 555 Q C 0.216 176.213 176.000 -0.005 0.000 1.101 555 Q CA -1.051 54.753 55.803 0.002 0.000 0.830 555 Q CB 2.371 31.105 28.738 -0.007 0.000 1.402 555 Q HN 0.299 nan 8.270 nan 0.000 0.445 556 R N 1.479 121.983 120.500 0.008 0.000 3.688 556 R HA 0.236 4.576 4.340 0.000 0.000 0.194 556 R C -0.605 175.697 176.300 0.004 0.000 1.677 556 R CA 0.307 56.413 56.100 0.011 0.000 1.351 556 R CB -0.876 29.433 30.300 0.014 0.000 1.338 556 R HN 0.373 nan 8.270 nan 0.000 0.731 557 I N 1.971 122.534 120.570 -0.012 0.000 2.545 557 I HA 0.460 4.630 4.170 0.000 0.000 0.292 557 I C -0.208 175.887 176.117 -0.037 0.000 1.040 557 I CA -0.799 60.488 61.300 -0.023 0.000 1.068 557 I CB 2.196 40.170 38.000 -0.044 0.000 1.251 557 I HN 0.160 nan 8.210 nan 0.000 0.424 558 I N 6.010 126.559 120.570 -0.035 0.000 2.569 558 I HA 0.462 4.632 4.170 0.000 0.000 0.290 558 I C -0.784 175.267 176.117 -0.110 0.000 1.088 558 I CA -0.990 60.282 61.300 -0.048 0.000 1.047 558 I CB 2.333 40.344 38.000 0.019 0.000 1.237 558 I HN 0.268 nan 8.210 nan 0.000 0.421 559 V N 4.326 124.102 119.914 -0.230 0.000 2.628 559 V HA 0.744 4.864 4.120 0.000 0.000 0.306 559 V C -0.651 175.330 176.094 -0.188 0.000 1.045 559 V CA -0.505 61.561 62.300 -0.390 0.000 0.905 559 V CB 2.100 33.208 31.823 -1.192 0.000 0.997 559 V HN 0.618 nan 8.190 nan 0.000 0.436 560 I N 2.464 123.035 120.570 0.001 0.000 2.769 560 I HA 0.623 4.793 4.170 0.000 0.000 0.298 560 I C -1.614 174.597 176.117 0.158 0.000 1.128 560 I CA -0.201 61.134 61.300 0.059 0.000 1.031 560 I CB 2.521 40.562 38.000 0.068 0.000 1.235 560 I HN 0.780 nan 8.210 nan 0.000 0.423 561 D N 4.058 124.516 120.400 0.096 0.000 2.319 561 D HA 0.222 4.862 4.640 0.000 0.000 0.237 561 D C 0.011 176.361 176.300 0.083 0.000 1.353 561 D CA -0.255 53.819 54.000 0.124 0.000 0.992 561 D CB 1.818 42.741 40.800 0.205 0.000 1.368 561 D HN 0.275 nan 8.370 nan 0.000 0.564 562 V N 1.433 121.384 119.914 0.062 0.000 3.596 562 V HA 0.240 4.360 4.120 0.000 0.000 0.289 562 V C 0.965 177.082 176.094 0.039 0.000 1.336 562 V CA 0.079 62.402 62.300 0.039 0.000 1.137 562 V CB -0.762 31.075 31.823 0.024 0.000 0.966 562 V HN 0.453 nan 8.190 nan 0.000 0.428 563 S N 0.255 115.987 115.700 0.053 0.000 2.576 563 S HA 0.259 4.729 4.470 0.000 0.000 0.276 563 S C 0.761 175.385 174.600 0.039 0.000 1.339 563 S CA 0.051 58.275 58.200 0.040 0.000 1.039 563 S CB 1.475 64.698 63.200 0.040 0.000 0.902 563 S HN 0.476 nan 8.310 nan 0.000 0.516 564 E N 1.742 121.956 120.200 0.023 0.000 2.208 564 E HA -0.029 4.321 4.350 0.000 0.000 0.193 564 E C 0.993 177.603 176.600 0.017 0.000 0.988 564 E CA 0.864 57.276 56.400 0.019 0.000 0.828 564 E CB -0.120 29.586 29.700 0.010 0.000 0.763 564 E HN 0.626 nan 8.360 nan 0.000 0.478 565 N N 0.497 119.204 118.700 0.011 0.000 2.336 565 N HA 0.067 4.807 4.740 0.000 0.000 0.189 565 N C -0.552 174.955 175.510 -0.005 0.000 1.113 565 N CA 0.087 53.135 53.050 -0.002 0.000 0.858 565 N CB 0.364 38.843 38.487 -0.014 0.000 0.970 565 N HN 0.026 nan 8.380 nan 0.000 0.471 566 R N 0.907 121.427 120.500 0.033 0.000 3.516 566 R HA -0.139 4.201 4.340 0.000 0.000 0.271 566 R C -0.996 175.301 176.300 -0.004 0.000 1.098 566 R CA 1.042 57.190 56.100 0.079 0.000 0.732 566 R CB -2.435 27.912 30.300 0.078 0.000 1.152 566 R HN 0.407 nan 8.270 nan 0.000 0.455 567 D N -0.239 120.158 120.400 -0.006 0.000 2.891 567 D HA 0.160 4.800 4.640 0.000 0.000 0.312 567 D C -0.244 176.043 176.300 -0.020 0.000 1.354 567 D CA -0.269 53.702 54.000 -0.049 0.000 0.838 567 D CB 0.583 41.343 40.800 -0.066 0.000 1.117 567 D HN 0.218 nan 8.370 nan 0.000 0.473 568 E N 0.917 121.135 120.200 0.029 0.000 2.502 568 E HA 0.271 4.621 4.350 0.000 0.000 0.261 568 E C -0.872 175.750 176.600 0.036 0.000 0.974 568 E CA -0.508 55.902 56.400 0.016 0.000 0.795 568 E CB 1.639 31.354 29.700 0.024 0.000 1.385 568 E HN 0.107 nan 8.360 nan 0.000 0.400 569 R N 1.921 122.398 120.500 -0.038 0.000 2.265 569 R HA 0.461 4.801 4.340 0.000 0.000 0.319 569 R C -0.561 175.778 176.300 0.064 0.000 1.006 569 R CA -0.605 55.456 56.100 -0.065 0.000 0.880 569 R CB 1.013 30.998 30.300 -0.524 0.000 1.077 569 R HN 0.195 nan 8.270 nan 0.000 0.454 570 L N 3.530 124.890 121.223 0.228 0.000 2.381 570 L HA 0.491 4.831 4.340 0.000 0.000 0.274 570 L C -1.369 175.653 176.870 0.252 0.000 0.988 570 L CA -0.628 54.312 54.840 0.167 0.000 0.824 570 L CB 2.085 44.215 42.059 0.118 0.000 1.263 570 L HN 0.337 nan 8.230 nan 0.000 0.410 571 V N 6.166 126.198 119.914 0.196 0.000 2.459 571 V HA 0.525 4.645 4.120 0.000 0.000 0.295 571 V C -0.700 175.540 176.094 0.244 0.000 1.029 571 V CA -0.478 61.934 62.300 0.186 0.000 0.874 571 V CB 1.660 33.596 31.823 0.189 0.000 0.985 571 V HN 0.544 nan 8.190 nan 0.000 0.438 572 L N 6.261 127.595 121.223 0.186 0.000 2.345 572 L HA 0.574 4.914 4.340 0.000 0.000 0.274 572 L C -0.461 176.469 176.870 0.100 0.000 0.999 572 L CA 0.272 55.228 54.840 0.193 0.000 0.849 572 L CB 1.342 43.483 42.059 0.136 0.000 1.220 572 L HN 0.486 nan 8.230 nan 0.000 0.422 573 I N 4.004 124.635 120.570 0.103 0.000 2.354 573 I HA 0.341 4.511 4.170 0.000 0.000 0.292 573 I C -0.033 176.095 176.117 0.019 0.000 0.989 573 I CA -0.629 60.703 61.300 0.053 0.000 1.188 573 I CB 1.106 39.144 38.000 0.063 0.000 1.342 573 I HN 0.573 nan 8.210 nan 0.000 0.457 574 N N 4.275 122.979 118.700 0.007 0.000 2.714 574 N HA -0.119 4.621 4.740 0.000 0.000 0.253 574 N C -2.370 173.120 175.510 -0.033 0.000 1.024 574 N CA 0.229 53.274 53.050 -0.008 0.000 0.726 574 N CB -1.215 37.267 38.487 -0.008 0.000 0.908 574 N HN 0.383 nan 8.380 nan 0.000 0.542 575 P HA 0.050 nan 4.420 nan 0.000 0.271 575 P C -0.049 177.225 177.300 -0.044 0.000 1.216 575 P CA 0.480 63.547 63.100 -0.055 0.000 0.771 575 P CB 0.721 32.409 31.700 -0.020 0.000 0.864 576 E N 2.372 122.533 120.200 -0.064 0.000 2.238 576 E HA 0.476 4.826 4.350 0.000 0.000 0.267 576 E C -1.180 175.395 176.600 -0.041 0.000 0.887 576 E CA -1.347 55.027 56.400 -0.043 0.000 0.769 576 E CB 1.476 31.149 29.700 -0.044 0.000 1.187 576 E HN 0.179 nan 8.360 nan 0.000 0.416 577 L N 4.182 125.392 121.223 -0.022 0.000 2.278 577 L HA 0.206 4.546 4.340 0.000 0.000 0.287 577 L C 0.008 176.868 176.870 -0.017 0.000 1.072 577 L CA -0.030 54.800 54.840 -0.016 0.000 0.819 577 L CB 0.483 42.539 42.059 -0.004 0.000 1.176 577 L HN 0.828 nan 8.230 nan 0.000 0.435 578 L N 2.934 124.145 121.223 -0.021 0.000 2.221 578 L HA 0.293 4.633 4.340 0.000 0.000 0.202 578 L C 0.360 177.224 176.870 -0.010 0.000 1.074 578 L CA 0.428 55.257 54.840 -0.018 0.000 0.795 578 L CB 0.036 42.082 42.059 -0.022 0.000 0.960 578 L HN 0.614 nan 8.230 nan 0.000 0.458 579 E N -0.333 119.862 120.200 -0.007 0.000 2.383 579 E HA 0.421 4.771 4.350 0.000 0.000 0.275 579 E C -1.245 175.354 176.600 -0.002 0.000 0.918 579 E CA -0.713 55.684 56.400 -0.004 0.000 0.764 579 E CB 2.597 32.295 29.700 -0.002 0.000 1.252 579 E HN 0.020 nan 8.360 nan 0.000 0.449 580 K N -0.588 119.811 120.400 -0.002 0.000 2.512 580 K HA 0.816 5.136 4.320 0.000 0.000 0.263 580 K C -1.295 175.303 176.600 -0.004 0.000 0.966 580 K CA -0.857 55.428 56.287 -0.003 0.000 0.851 580 K CB 2.148 34.646 32.500 -0.003 0.000 1.395 580 K HN 0.517 nan 8.250 nan 0.000 0.440 581 S N -0.496 115.201 115.700 -0.006 0.000 2.552 581 S HA 0.764 5.234 4.470 0.000 0.000 0.272 581 S C -0.046 174.548 174.600 -0.010 0.000 1.150 581 S CA -0.178 58.017 58.200 -0.007 0.000 0.849 581 S CB 1.050 64.247 63.200 -0.004 0.000 1.113 581 S HN 1.775 nan 8.310 nan 0.000 0.458 582 G N 0.744 109.537 108.800 -0.011 0.000 2.728 582 G HA2 0.325 4.285 3.960 0.000 0.000 0.294 582 G HA3 0.325 4.285 3.960 0.000 0.000 0.294 582 G C -1.066 173.822 174.900 -0.020 0.000 1.342 582 G CA -0.011 45.081 45.100 -0.014 0.000 0.866 582 G HN 1.896 nan 8.290 nan 0.000 0.534 583 E N -0.966 119.220 120.200 -0.024 0.000 2.352 583 E HA 0.769 5.119 4.350 0.000 0.000 0.280 583 E C -0.289 176.290 176.600 -0.035 0.000 0.930 583 E CA -0.063 56.317 56.400 -0.034 0.000 0.765 583 E CB 1.523 31.202 29.700 -0.035 0.000 1.219 583 E HN 1.496 nan 8.360 nan 0.000 0.434 584 T N -0.954 113.572 114.554 -0.046 0.000 2.647 584 T HA 0.891 5.241 4.350 0.000 0.000 0.295 584 T C -0.172 174.491 174.700 -0.062 0.000 1.126 584 T CA -0.732 61.341 62.100 -0.046 0.000 1.040 584 T CB 1.737 70.581 68.868 -0.040 0.000 1.472 584 T HN 0.897 nan 8.240 nan 0.000 0.500 585 G N 0.112 108.876 108.800 -0.060 0.000 2.378 585 G HA2 0.495 4.455 3.960 0.000 0.000 0.306 585 G HA3 0.495 4.455 3.960 0.000 0.000 0.306 585 G C -1.859 173.001 174.900 -0.067 0.000 1.413 585 G CA -0.415 44.641 45.100 -0.074 0.000 1.123 585 G HN 0.607 nan 8.290 nan 0.000 0.587 586 I N 0.512 121.036 120.570 -0.077 0.000 2.863 586 I HA 0.559 4.729 4.170 0.000 0.000 0.311 586 I C 0.268 176.325 176.117 -0.100 0.000 1.026 586 I CA -2.293 58.963 61.300 -0.073 0.000 1.077 586 I CB 2.019 39.982 38.000 -0.063 0.000 1.262 586 I HN 0.579 nan 8.210 nan 0.000 0.461 587 E N 3.380 123.526 120.200 -0.090 0.000 2.159 587 E HA 0.101 4.451 4.350 0.000 0.000 0.272 587 E C -0.737 175.771 176.600 -0.154 0.000 1.138 587 E CA 0.209 56.540 56.400 -0.114 0.000 0.915 587 E CB 0.240 29.897 29.700 -0.072 0.000 1.028 587 E HN 0.368 nan 8.360 nan 0.000 0.423 588 E N 1.455 121.492 120.200 -0.273 0.000 2.277 588 E HA 0.491 4.841 4.350 0.000 0.000 0.274 588 E C 0.056 176.460 176.600 -0.325 0.000 1.022 588 E CA -0.565 55.646 56.400 -0.315 0.000 0.853 588 E CB 1.576 31.033 29.700 -0.406 0.000 1.086 588 E HN 0.539 nan 8.360 nan 0.000 0.397 589 G N 0.140 108.890 108.800 -0.084 0.000 3.140 589 G HA2 0.585 4.545 3.960 0.000 0.000 0.271 589 G HA3 0.585 4.545 3.960 0.000 0.000 0.271 589 G C -1.471 173.651 174.900 0.370 0.000 1.370 589 G CA -0.375 44.824 45.100 0.164 0.000 1.014 589 G HN 0.619 nan 8.290 nan 0.000 0.541 590 C N -0.493 119.021 119.300 0.356 0.000 3.199 590 C HA 0.345 4.805 4.460 0.000 0.000 0.392 590 C C 1.280 176.370 174.990 0.167 0.000 1.050 590 C CA -0.628 58.613 59.018 0.372 0.000 1.222 590 C CB 0.173 28.227 27.740 0.523 0.000 1.595 590 C HN 0.717 nan 8.230 nan 0.000 0.560 591 L N 2.805 124.093 121.223 0.109 0.000 2.362 591 L HA -0.012 4.328 4.340 0.000 0.000 0.219 591 L C 2.081 178.927 176.870 -0.039 0.000 1.134 591 L CA 1.347 56.203 54.840 0.026 0.000 0.807 591 L CB -0.170 41.907 42.059 0.029 0.000 0.927 591 L HN 0.780 nan 8.230 nan 0.000 0.447 592 S N -0.621 115.086 115.700 0.011 0.000 2.524 592 S HA 0.253 4.723 4.470 0.000 0.000 0.216 592 S C 0.937 175.479 174.600 -0.097 0.000 0.987 592 S CA 0.197 58.402 58.200 0.008 0.000 0.909 592 S CB 0.300 63.540 63.200 0.067 0.000 0.781 592 S HN 0.222 nan 8.310 nan 0.000 0.521 593 I N 3.265 123.777 120.570 -0.098 0.000 2.833 593 I HA 0.239 4.409 4.170 0.000 0.000 0.286 593 I C -2.713 173.354 176.117 -0.084 0.000 1.287 593 I CA -2.154 59.076 61.300 -0.118 0.000 1.046 593 I CB 1.436 39.323 38.000 -0.187 0.000 1.612 593 I HN -0.121 nan 8.210 nan 0.000 0.585 594 P HA 0.092 nan 4.420 nan 0.000 0.271 594 P C 0.113 177.389 177.300 -0.040 0.000 1.233 594 P CA 0.626 63.640 63.100 -0.144 0.000 0.764 594 P CB 0.987 32.525 31.700 -0.270 0.000 0.825 595 E N -0.957 119.245 120.200 0.004 0.000 4.028 595 E HA -0.176 4.174 4.350 0.000 0.000 0.343 595 E C -0.073 176.561 176.600 0.057 0.000 0.700 595 E CA 0.891 57.308 56.400 0.028 0.000 1.288 595 E CB -0.847 28.862 29.700 0.015 0.000 1.677 595 E HN 0.583 nan 8.360 nan 0.000 0.424 596 Q N 0.549 120.404 119.800 0.090 0.000 2.235 596 Q HA 0.523 4.863 4.340 0.000 0.000 0.250 596 Q C -0.105 176.040 176.000 0.242 0.000 0.909 596 Q CA 0.246 56.139 55.803 0.150 0.000 0.910 596 Q CB 1.363 30.192 28.738 0.151 0.000 1.223 596 Q HN 0.165 nan 8.270 nan 0.000 0.432 597 R N 0.200 120.809 120.500 0.181 0.000 2.698 597 R HA 0.897 5.237 4.340 0.000 0.000 0.275 597 R C -1.254 175.064 176.300 0.029 0.000 1.001 597 R CA -0.771 55.378 56.100 0.081 0.000 0.896 597 R CB 2.203 32.507 30.300 0.006 0.000 1.218 597 R HN 0.685 nan 8.270 nan 0.000 0.462 598 A N 2.045 124.769 122.820 -0.160 0.000 2.594 598 A HA 0.459 4.779 4.320 0.000 0.000 0.295 598 A C -1.647 175.818 177.584 -0.197 0.000 1.071 598 A CA -0.746 51.233 52.037 -0.097 0.000 0.685 598 A CB 1.547 20.591 19.000 0.074 0.000 1.285 598 A HN 0.693 nan 8.150 nan 0.000 0.405 599 L N 1.847 123.010 121.223 -0.101 0.000 2.331 599 L HA 0.668 5.008 4.340 0.000 0.000 0.278 599 L C -1.125 175.686 176.870 -0.098 0.000 1.106 599 L CA -0.308 54.468 54.840 -0.106 0.000 0.824 599 L CB 0.839 42.859 42.059 -0.065 0.000 1.142 599 L HN 0.490 nan 8.230 nan 0.000 0.443 600 V N 6.142 125.973 119.914 -0.139 0.000 2.656 600 V HA 0.455 4.575 4.120 0.000 0.000 0.307 600 V C -2.217 173.752 176.094 -0.207 0.000 1.051 600 V CA -1.637 60.568 62.300 -0.160 0.000 0.893 600 V CB 2.094 33.816 31.823 -0.168 0.000 0.999 600 V HN 0.727 nan 8.190 nan 0.000 0.426 601 P HA 0.392 nan 4.420 nan 0.000 0.276 601 P C -0.837 176.307 177.300 -0.261 0.000 1.243 601 P CA -0.237 62.737 63.100 -0.210 0.000 0.768 601 P CB 0.446 32.044 31.700 -0.171 0.000 0.856 602 R N 2.004 122.405 120.500 -0.164 0.000 2.795 602 R HA 0.714 5.054 4.340 0.000 0.000 0.275 602 R C -0.391 175.861 176.300 -0.080 0.000 0.981 602 R CA -1.182 54.839 56.100 -0.132 0.000 0.917 602 R CB 1.867 32.107 30.300 -0.099 0.000 1.202 602 R HN 0.420 nan 8.270 nan 0.000 0.469 603 A N 0.748 123.532 122.820 -0.059 0.000 2.425 603 A HA 0.056 4.376 4.320 0.000 0.000 0.242 603 A C 1.055 178.622 177.584 -0.029 0.000 1.077 603 A CA 0.128 52.144 52.037 -0.035 0.000 0.781 603 A CB 0.303 19.289 19.000 -0.023 0.000 1.020 603 A HN 0.886 nan 8.150 nan 0.000 0.494 604 E N 0.597 120.784 120.200 -0.022 0.000 2.166 604 E HA 0.041 4.391 4.350 0.000 0.000 0.192 604 E C -0.011 176.584 176.600 -0.009 0.000 0.967 604 E CA 0.576 56.965 56.400 -0.017 0.000 0.840 604 E CB 0.084 29.773 29.700 -0.017 0.000 0.795 604 E HN 0.623 nan 8.360 nan 0.000 0.470 605 K N 0.748 121.145 120.400 -0.006 0.000 2.316 605 K HA 0.504 4.824 4.320 0.000 0.000 0.251 605 K C -1.535 175.066 176.600 0.002 0.000 0.934 605 K CA -0.668 55.619 56.287 0.000 0.000 0.802 605 K CB 2.944 35.444 32.500 0.001 0.000 1.171 605 K HN -0.116 nan 8.250 nan 0.000 0.426 606 V N 2.456 122.374 119.914 0.007 0.000 2.888 606 V HA 0.349 4.469 4.120 0.000 0.000 0.309 606 V C -1.288 174.813 176.094 0.011 0.000 1.114 606 V CA -0.798 61.507 62.300 0.008 0.000 0.940 606 V CB 2.280 34.110 31.823 0.011 0.000 1.021 606 V HN 0.632 nan 8.190 nan 0.000 0.426 607 K N 5.875 126.278 120.400 0.005 0.000 2.413 607 K HA 0.672 4.992 4.320 0.000 0.000 0.257 607 K C -1.284 175.310 176.600 -0.011 0.000 0.946 607 K CA -0.479 55.810 56.287 0.003 0.000 0.823 607 K CB 1.659 34.159 32.500 0.001 0.000 1.109 607 K HN 0.719 nan 8.250 nan 0.000 0.427 608 I N 0.008 120.565 120.570 -0.022 0.000 2.740 608 I HA 0.595 4.765 4.170 0.000 0.000 0.303 608 I C -0.783 175.252 176.117 -0.137 0.000 1.044 608 I CA -1.135 60.126 61.300 -0.064 0.000 1.064 608 I CB 2.079 40.045 38.000 -0.057 0.000 1.249 608 I HN 0.462 nan 8.210 nan 0.000 0.433 609 R N 3.291 123.688 120.500 -0.170 0.000 2.532 609 R HA 0.913 5.253 4.340 0.000 0.000 0.295 609 R C -0.983 175.095 176.300 -0.370 0.000 0.968 609 R CA -0.372 55.569 56.100 -0.265 0.000 0.916 609 R CB 1.723 31.931 30.300 -0.154 0.000 1.124 609 R HN 1.034 nan 8.270 nan 0.000 0.463 610 A N 3.541 125.967 122.820 -0.657 0.000 2.581 610 A HA 0.522 4.842 4.320 0.000 0.000 0.290 610 A C -1.771 175.557 177.584 -0.426 0.000 1.119 610 A CA -0.802 50.915 52.037 -0.534 0.000 0.670 610 A CB 1.147 19.842 19.000 -0.508 0.000 1.280 610 A HN 0.572 nan 8.150 nan 0.000 0.425 611 L N 1.422 122.613 121.223 -0.053 0.000 2.325 611 L HA 0.474 4.814 4.340 0.000 0.000 0.278 611 L C -0.204 176.881 176.870 0.359 0.000 1.023 611 L CA -0.958 53.975 54.840 0.155 0.000 0.811 611 L CB 1.594 43.706 42.059 0.087 0.000 1.249 611 L HN 0.957 nan 8.230 nan 0.000 0.431 612 D N 0.842 121.471 120.400 0.383 0.000 2.511 612 D HA 0.111 4.751 4.640 0.000 0.000 0.276 612 D C 0.948 177.330 176.300 0.137 0.000 1.220 612 D CA -0.656 53.486 54.000 0.238 0.000 1.077 612 D CB 0.543 41.374 40.800 0.052 0.000 1.126 612 D HN 0.349 nan 8.370 nan 0.000 0.583 613 R N -0.973 119.584 120.500 0.096 0.000 2.200 613 R HA -0.108 4.232 4.340 0.000 0.000 0.234 613 R C 0.040 176.379 176.300 0.065 0.000 1.127 613 R CA 1.315 57.466 56.100 0.084 0.000 0.989 613 R CB -0.080 30.271 30.300 0.085 0.000 0.869 613 R HN 0.408 nan 8.270 nan 0.000 0.459 614 D N -1.074 119.362 120.400 0.059 0.000 2.427 614 D HA 0.142 4.782 4.640 0.000 0.000 0.224 614 D C 0.676 177.010 176.300 0.056 0.000 1.157 614 D CA 0.689 54.718 54.000 0.049 0.000 0.828 614 D CB 0.734 41.556 40.800 0.037 0.000 0.974 614 D HN 0.416 nan 8.370 nan 0.000 0.498 615 G N 1.426 110.268 108.800 0.070 0.000 2.180 615 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 615 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 615 G C 0.400 175.345 174.900 0.076 0.000 0.989 615 G CA 0.165 45.306 45.100 0.068 0.000 0.692 615 G HN 0.119 nan 8.290 nan 0.000 0.526 616 K N 1.351 121.810 120.400 0.098 0.000 2.276 616 K HA 0.352 4.672 4.320 0.000 0.000 0.285 616 K C -1.978 174.730 176.600 0.179 0.000 1.062 616 K CA -2.045 54.308 56.287 0.110 0.000 0.918 616 K CB 1.585 34.140 32.500 0.092 0.000 1.055 616 K HN 0.202 nan 8.250 nan 0.000 0.477 617 P HA 0.087 nan 4.420 nan 0.000 0.269 617 P C -0.661 176.768 177.300 0.215 0.000 1.209 617 P CA -0.033 63.128 63.100 0.102 0.000 0.776 617 P CB 0.279 31.997 31.700 0.030 0.000 0.876 618 F N -1.721 118.239 119.950 0.017 0.000 2.686 618 F HA 0.636 5.163 4.527 0.000 0.000 0.311 618 F C -1.101 174.709 175.800 0.016 0.000 1.128 618 F CA -1.296 56.714 58.000 0.017 0.000 0.946 618 F CB 1.430 40.441 39.000 0.019 0.000 1.336 618 F HN 0.170 nan 8.300 nan 0.000 0.457 619 E N 1.643 121.915 120.200 0.119 0.000 2.199 619 E HA 0.615 4.965 4.350 0.000 0.000 0.269 619 E C -1.945 174.757 176.600 0.170 0.000 0.899 619 E CA -1.112 55.301 56.400 0.022 0.000 0.772 619 E CB 2.846 32.555 29.700 0.015 0.000 1.155 619 E HN 0.651 nan 8.360 nan 0.000 0.408 620 L N 2.548 123.837 121.223 0.110 0.000 2.406 620 L HA 0.330 4.670 4.340 0.000 0.000 0.272 620 L C -1.114 175.804 176.870 0.080 0.000 0.980 620 L CA -0.248 54.690 54.840 0.163 0.000 0.831 620 L CB 1.657 43.882 42.059 0.276 0.000 1.253 620 L HN 0.447 nan 8.230 nan 0.000 0.406 621 E N 3.974 124.215 120.200 0.068 0.000 2.197 621 E HA 0.762 5.112 4.350 0.000 0.000 0.281 621 E C -0.940 175.687 176.600 0.045 0.000 0.995 621 E CA -0.692 55.734 56.400 0.044 0.000 0.808 621 E CB 1.720 31.440 29.700 0.033 0.000 1.093 621 E HN 0.723 nan 8.360 nan 0.000 0.394 622 A N 3.239 126.081 122.820 0.037 0.000 2.486 622 A HA 0.571 4.891 4.320 0.000 0.000 0.300 622 A C -1.387 176.210 177.584 0.021 0.000 1.048 622 A CA -0.900 51.157 52.037 0.034 0.000 0.696 622 A CB 1.364 20.391 19.000 0.044 0.000 1.278 622 A HN 0.684 nan 8.150 nan 0.000 0.405 623 D N -0.118 120.292 120.400 0.017 0.000 2.758 623 D HA 0.800 5.440 4.640 0.000 0.000 0.279 623 D C 0.654 176.957 176.300 0.007 0.000 1.111 623 D CA 0.142 54.147 54.000 0.009 0.000 1.109 623 D CB 0.375 41.178 40.800 0.005 0.000 1.428 623 D HN 1.840 nan 8.370 nan 0.000 0.586 624 G N -0.856 107.944 108.800 -0.000 0.000 2.525 624 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 624 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 624 G C 0.640 175.536 174.900 -0.006 0.000 1.238 624 G CA 0.018 45.116 45.100 -0.003 0.000 0.926 624 G HN 0.679 nan 8.290 nan 0.000 0.574 625 L N -0.045 121.175 121.223 -0.006 0.000 2.042 625 L HA -0.040 4.300 4.340 0.000 0.000 0.210 625 L C 3.096 179.966 176.870 -0.001 0.000 1.076 625 L CA 2.144 56.979 54.840 -0.009 0.000 0.749 625 L CB -0.556 41.498 42.059 -0.008 0.000 0.893 625 L HN 0.599 nan 8.230 nan 0.000 0.432 626 L N -0.548 120.682 121.223 0.011 0.000 2.013 626 L HA -0.280 4.060 4.340 0.000 0.000 0.212 626 L C 2.708 179.593 176.870 0.025 0.000 1.073 626 L CA 1.869 56.724 54.840 0.024 0.000 0.753 626 L CB -0.499 41.580 42.059 0.033 0.000 0.890 626 L HN 0.335 nan 8.230 nan 0.000 0.432 627 A N -0.193 122.638 122.820 0.019 0.000 1.898 627 A HA -0.188 4.132 4.320 0.000 0.000 0.216 627 A C 2.075 179.668 177.584 0.016 0.000 1.181 627 A CA 1.410 53.458 52.037 0.018 0.000 0.620 627 A CB -0.576 18.429 19.000 0.010 0.000 0.819 627 A HN 0.446 nan 8.150 nan 0.000 0.442 628 I N -0.784 119.789 120.570 0.004 0.000 2.226 628 I HA -0.299 3.871 4.170 0.000 0.000 0.245 628 I C 2.665 178.800 176.117 0.031 0.000 1.100 628 I CA 1.416 62.717 61.300 0.002 0.000 1.374 628 I CB -0.320 37.667 38.000 -0.021 0.000 1.057 628 I HN 0.571 nan 8.210 nan 0.000 0.413 629 C N 0.865 120.175 119.300 0.016 0.000 2.464 629 C HA 0.031 4.491 4.460 0.000 0.000 0.278 629 C C 2.651 177.681 174.990 0.066 0.000 1.375 629 C CA 0.093 59.117 59.018 0.010 0.000 1.761 629 C CB -0.882 26.841 27.740 -0.028 0.000 1.944 629 C HN 0.405 nan 8.230 nan 0.000 0.509 630 I N 0.651 121.259 120.570 0.062 0.000 2.315 630 I HA -0.210 3.961 4.170 0.000 0.000 0.248 630 I C 2.693 178.861 176.117 0.085 0.000 1.117 630 I CA 1.562 62.906 61.300 0.074 0.000 1.404 630 I CB -0.413 37.623 38.000 0.060 0.000 1.071 630 I HN 0.478 nan 8.210 nan 0.000 0.419 631 Q N -0.615 119.232 119.800 0.078 0.000 2.096 631 Q HA -0.230 4.110 4.340 0.000 0.000 0.197 631 Q C 2.070 178.135 176.000 0.108 0.000 0.964 631 Q CA 1.409 57.255 55.803 0.071 0.000 0.838 631 Q CB -0.242 28.517 28.738 0.035 0.000 0.906 631 Q HN 0.576 nan 8.270 nan 0.000 0.444 632 H N 0.684 119.766 119.070 0.020 0.000 2.319 632 H HA -0.146 4.410 4.556 0.000 0.000 0.299 632 H C 1.764 177.094 175.328 0.004 0.000 1.092 632 H CA 1.602 57.661 56.048 0.019 0.000 1.302 632 H CB 0.424 30.212 29.762 0.042 0.000 1.373 632 H HN 0.092 nan 8.280 nan 0.000 0.497 633 E N 0.285 120.675 120.200 0.316 0.000 2.107 633 E HA -0.132 4.218 4.350 0.000 0.000 0.191 633 E C 2.331 179.045 176.600 0.189 0.000 0.982 633 E CA 0.929 57.521 56.400 0.321 0.000 0.809 633 E CB -0.216 29.613 29.700 0.216 0.000 0.756 633 E HN 0.637 nan 8.360 nan 0.000 0.459 634 M N 0.640 120.308 119.600 0.114 0.000 2.374 634 M HA -0.134 4.346 4.480 0.000 0.000 0.264 634 M C 1.249 177.579 176.300 0.051 0.000 1.067 634 M CA 0.916 56.261 55.300 0.075 0.000 1.103 634 M CB -0.050 32.582 32.600 0.054 0.000 1.402 634 M HN -0.097 nan 8.290 nan 0.000 0.444 635 D N -0.469 119.939 120.400 0.013 0.000 2.144 635 D HA -0.149 4.491 4.640 0.000 0.000 0.200 635 D C 1.919 178.185 176.300 -0.056 0.000 0.978 635 D CA 1.130 55.105 54.000 -0.042 0.000 0.833 635 D CB -0.299 40.442 40.800 -0.098 0.000 0.961 635 D HN 0.343 nan 8.370 nan 0.000 0.470 636 H N 0.295 119.373 119.070 0.012 0.000 2.352 636 H HA -0.043 4.513 4.556 0.000 0.000 0.299 636 H C 2.166 177.507 175.328 0.022 0.000 1.097 636 H CA 0.700 56.754 56.048 0.011 0.000 1.311 636 H CB -0.351 29.432 29.762 0.034 0.000 1.377 636 H HN 0.210 nan 8.280 nan 0.000 0.504 637 L N 1.074 122.389 121.223 0.153 0.000 2.450 637 L HA -0.079 4.261 4.340 0.000 0.000 0.224 637 L C 1.621 178.535 176.870 0.072 0.000 1.149 637 L CA 0.672 55.571 54.840 0.099 0.000 0.816 637 L CB -0.062 42.040 42.059 0.071 0.000 0.932 637 L HN 0.148 nan 8.230 nan 0.000 0.449 638 V N -4.844 115.103 119.914 0.054 0.000 3.159 638 V HA 0.573 4.693 4.120 0.000 0.000 0.333 638 V C 1.027 177.129 176.094 0.013 0.000 1.424 638 V CA 0.140 62.457 62.300 0.028 0.000 1.125 638 V CB 0.065 31.896 31.823 0.013 0.000 1.075 638 V HN 0.332 nan 8.190 nan 0.000 0.482 639 G N 0.390 109.209 108.800 0.032 0.000 2.143 639 G HA2 -0.214 3.746 3.960 0.000 0.000 0.249 639 G HA3 -0.214 3.746 3.960 0.000 0.000 0.249 639 G C 0.108 174.988 174.900 -0.032 0.000 0.981 639 G CA 0.312 45.421 45.100 0.014 0.000 0.665 639 G HN 0.494 nan 8.290 nan 0.000 0.528 640 K N 0.245 120.606 120.400 -0.064 0.000 2.183 640 K HA 0.687 5.007 4.320 0.000 0.000 0.274 640 K C 0.532 177.003 176.600 -0.215 0.000 1.009 640 K CA -0.348 55.850 56.287 -0.148 0.000 0.888 640 K CB 1.266 33.680 32.500 -0.143 0.000 1.078 640 K HN 0.326 nan 8.250 nan 0.000 0.459 641 L N 2.948 124.029 121.223 -0.236 0.000 2.322 641 L HA 0.400 4.740 4.340 0.000 0.000 0.269 641 L C 1.461 178.211 176.870 -0.201 0.000 1.012 641 L CA -0.859 53.817 54.840 -0.273 0.000 0.815 641 L CB 0.570 42.484 42.059 -0.241 0.000 1.295 641 L HN 0.563 nan 8.230 nan 0.000 0.438 642 F N 0.599 120.454 119.950 -0.159 0.000 2.293 642 F HA -0.113 4.414 4.527 0.000 0.000 0.300 642 F C 2.038 177.897 175.800 0.099 0.000 1.086 642 F CA 0.918 58.955 58.000 0.061 0.000 1.375 642 F CB -0.605 38.417 39.000 0.036 0.000 1.045 642 F HN 0.519 nan 8.300 nan 0.000 0.516 643 M N 0.003 119.535 119.600 -0.113 0.000 2.549 643 M HA -0.040 4.440 4.480 0.000 0.000 0.260 643 M C 0.511 176.787 176.300 -0.040 0.000 1.076 643 M CA 1.595 56.869 55.300 -0.043 0.000 1.090 643 M CB -0.810 31.623 32.600 -0.278 0.000 1.418 643 M HN -0.040 nan 8.290 nan 0.000 0.486 644 D N 0.642 120.947 120.400 -0.158 0.000 2.310 644 D HA -0.101 4.539 4.640 0.000 0.000 0.212 644 D C 1.077 177.231 176.300 -0.244 0.000 0.965 644 D CA 1.269 55.113 54.000 -0.259 0.000 0.879 644 D CB -0.384 40.154 40.800 -0.438 0.000 0.921 644 D HN 0.564 nan 8.370 nan 0.000 0.510 645 Y N 0.135 120.459 120.300 0.040 0.000 2.490 645 Y HA 0.216 4.766 4.550 0.000 0.000 0.281 645 Y C 1.098 177.024 175.900 0.043 0.000 1.174 645 Y CA 0.030 58.154 58.100 0.040 0.000 1.295 645 Y CB 0.071 38.562 38.460 0.052 0.000 1.062 645 Y HN -0.139 nan 8.280 nan 0.000 0.522 646 L N -0.914 120.411 121.223 0.169 0.000 2.376 646 L HA 0.422 4.762 4.340 0.000 0.000 0.267 646 L C 0.654 177.565 176.870 0.068 0.000 1.035 646 L CA -1.329 53.585 54.840 0.123 0.000 0.800 646 L CB 0.954 43.094 42.059 0.135 0.000 1.290 646 L HN -0.095 nan 8.230 nan 0.000 0.462 647 S N -0.621 115.112 115.700 0.055 0.000 2.579 647 S HA 0.143 4.613 4.470 0.000 0.000 0.275 647 S C -1.955 172.659 174.600 0.023 0.000 1.345 647 S CA -0.927 57.294 58.200 0.034 0.000 1.031 647 S CB 0.784 64.002 63.200 0.031 0.000 0.892 647 S HN 0.403 nan 8.310 nan 0.000 0.529 648 P HA -0.174 nan 4.420 nan 0.000 0.218 648 P C 1.458 178.762 177.300 0.006 0.000 1.154 648 P CA 1.138 64.240 63.100 0.003 0.000 0.872 648 P CB 0.016 31.717 31.700 0.001 0.000 0.790 649 L N -1.660 119.570 121.223 0.011 0.000 2.109 649 L HA -0.134 4.206 4.340 0.000 0.000 0.207 649 L C 2.376 179.257 176.870 0.018 0.000 1.086 649 L CA 1.410 56.257 54.840 0.012 0.000 0.760 649 L CB -0.311 41.756 42.059 0.013 0.000 0.910 649 L HN -0.172 nan 8.230 nan 0.000 0.437 650 K N -0.190 120.225 120.400 0.026 0.000 2.097 650 K HA -0.170 4.150 4.320 0.000 0.000 0.205 650 K C 2.076 178.697 176.600 0.034 0.000 1.050 650 K CA 1.361 57.670 56.287 0.037 0.000 0.938 650 K CB 0.002 32.534 32.500 0.054 0.000 0.718 650 K HN 0.327 nan 8.250 nan 0.000 0.442 651 Q N -0.445 119.368 119.800 0.022 0.000 2.084 651 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 651 Q C 2.076 178.073 176.000 -0.006 0.000 0.978 651 Q CA 1.485 57.289 55.803 0.002 0.000 0.844 651 Q CB -0.158 28.572 28.738 -0.013 0.000 0.898 651 Q HN 0.230 nan 8.270 nan 0.000 0.426 652 Q N 1.343 121.142 119.800 -0.001 0.000 2.050 652 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 652 Q C 1.806 177.807 176.000 0.002 0.000 0.980 652 Q CA 1.689 57.490 55.803 -0.003 0.000 0.840 652 Q CB -0.056 28.682 28.738 -0.000 0.000 0.898 652 Q HN 0.201 nan 8.270 nan 0.000 0.424 653 R N -0.571 119.934 120.500 0.009 0.000 2.120 653 R HA -0.049 4.291 4.340 0.000 0.000 0.234 653 R C 2.322 178.631 176.300 0.014 0.000 1.123 653 R CA 1.424 57.532 56.100 0.013 0.000 0.975 653 R CB -0.310 30.002 30.300 0.020 0.000 0.866 653 R HN 0.350 nan 8.270 nan 0.000 0.446 654 I N -0.127 120.451 120.570 0.013 0.000 2.252 654 I HA -0.254 3.916 4.170 0.000 0.000 0.245 654 I C 2.563 178.674 176.117 -0.011 0.000 1.102 654 I CA 1.067 62.371 61.300 0.007 0.000 1.385 654 I CB -0.157 37.843 38.000 -0.001 0.000 1.064 654 I HN 0.085 nan 8.210 nan 0.000 0.414 655 R N 1.177 121.667 120.500 -0.017 0.000 2.081 655 R HA -0.194 4.146 4.340 0.000 0.000 0.235 655 R C 2.297 178.594 176.300 -0.005 0.000 1.131 655 R CA 1.560 57.649 56.100 -0.018 0.000 0.960 655 R CB -0.217 30.072 30.300 -0.019 0.000 0.856 655 R HN 0.419 nan 8.270 nan 0.000 0.436 656 Q N 0.631 120.431 119.800 -0.000 0.000 2.016 656 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 656 Q C 1.964 177.968 176.000 0.008 0.000 0.978 656 Q CA 1.708 57.514 55.803 0.004 0.000 0.833 656 Q CB -0.293 28.449 28.738 0.006 0.000 0.895 656 Q HN 0.409 nan 8.270 nan 0.000 0.427 657 K N 0.617 121.023 120.400 0.009 0.000 2.113 657 K HA -0.119 4.201 4.320 0.000 0.000 0.208 657 K C 2.188 178.794 176.600 0.011 0.000 1.047 657 K CA 1.442 57.737 56.287 0.012 0.000 0.928 657 K CB -0.185 32.324 32.500 0.016 0.000 0.716 657 K HN 0.004 nan 8.250 nan 0.000 0.446 658 V N 1.615 121.532 119.914 0.006 0.000 2.302 658 V HA -0.184 3.936 4.120 0.000 0.000 0.243 658 V C 2.055 178.164 176.094 0.025 0.000 1.036 658 V CA 1.546 63.849 62.300 0.005 0.000 1.020 658 V CB -0.368 31.448 31.823 -0.012 0.000 0.657 658 V HN 0.297 nan 8.190 nan 0.000 0.453 659 E N 0.012 120.226 120.200 0.023 0.000 2.086 659 E HA -0.302 4.048 4.350 0.000 0.000 0.200 659 E C 2.348 178.964 176.600 0.027 0.000 1.012 659 E CA 1.469 57.886 56.400 0.027 0.000 0.812 659 E CB -0.223 29.487 29.700 0.017 0.000 0.743 659 E HN 0.300 nan 8.360 nan 0.000 0.453 660 K N 1.057 121.469 120.400 0.020 0.000 2.034 660 K HA -0.204 4.116 4.320 0.000 0.000 0.214 660 K C 2.177 178.792 176.600 0.024 0.000 1.051 660 K CA 1.377 57.675 56.287 0.019 0.000 0.931 660 K CB -0.537 31.972 32.500 0.016 0.000 0.715 660 K HN 0.161 nan 8.250 nan 0.000 0.446 661 L N 0.806 122.046 121.223 0.028 0.000 1.989 661 L HA -0.238 4.102 4.340 0.000 0.000 0.211 661 L C 2.187 179.086 176.870 0.048 0.000 1.071 661 L CA 1.643 56.503 54.840 0.033 0.000 0.749 661 L CB -0.603 41.474 42.059 0.029 0.000 0.890 661 L HN 0.162 nan 8.230 nan 0.000 0.431 662 D N -0.632 119.809 120.400 0.068 0.000 2.218 662 D HA -0.157 4.483 4.640 0.000 0.000 0.204 662 D C 2.142 178.470 176.300 0.047 0.000 0.976 662 D CA 0.760 54.811 54.000 0.086 0.000 0.853 662 D CB -0.066 40.807 40.800 0.123 0.000 0.939 662 D HN 0.185 nan 8.370 nan 0.000 0.481 663 R N -0.013 120.508 120.500 0.035 0.000 2.082 663 R HA -0.071 4.269 4.340 0.000 0.000 0.228 663 R C 0.680 176.992 176.300 0.021 0.000 1.140 663 R CA 0.835 56.949 56.100 0.023 0.000 0.920 663 R CB -0.260 30.051 30.300 0.019 0.000 0.828 663 R HN 0.022 nan 8.270 nan 0.000 0.430 664 L N 1.675 122.911 121.223 0.022 0.000 2.912 664 L HA 0.116 4.456 4.340 0.000 0.000 0.246 664 L C 0.712 177.595 176.870 0.023 0.000 1.371 664 L CA 1.161 56.013 54.840 0.019 0.000 1.196 664 L CB 0.002 42.072 42.059 0.018 0.000 1.596 664 L HN 0.235 nan 8.230 nan 0.000 0.429 665 K N -1.394 119.021 120.400 0.025 0.000 2.631 665 K HA 0.280 4.600 4.320 0.000 0.000 0.200 665 K C 1.905 178.517 176.600 0.019 0.000 1.481 665 K CA 0.642 56.946 56.287 0.027 0.000 1.087 665 K CB 0.458 32.983 32.500 0.042 0.000 1.502 665 K HN 0.237 nan 8.250 nan 0.000 0.560 666 A N 1.481 124.310 122.820 0.015 0.000 1.872 666 A HA -0.093 4.227 4.320 0.000 0.000 0.214 666 A C 1.383 178.972 177.584 0.007 0.000 1.187 666 A CA 1.548 53.589 52.037 0.008 0.000 0.614 666 A CB -0.250 18.752 19.000 0.003 0.000 0.826 666 A HN 0.367 nan 8.150 nan 0.000 0.442 667 R N -2.307 118.198 120.500 0.008 0.000 4.016 667 R HA -0.256 4.084 4.340 0.000 0.000 0.385 667 R C 0.526 176.830 176.300 0.006 0.000 1.158 667 R CA 1.405 57.510 56.100 0.008 0.000 1.117 667 R CB -2.523 27.782 30.300 0.010 0.000 1.635 667 R HN 2.093 nan 8.270 nan 0.000 0.560 668 A N 0.000 122.822 122.820 0.004 0.000 2.254 668 A HA 0.000 4.320 4.320 0.000 0.000 0.244 668 A CA 0.000 52.039 52.037 0.003 0.000 0.836 668 A CB 0.000 19.001 19.000 0.002 0.000 0.831 668 A HN 0.000 nan 8.150 nan 0.000 0.486