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 1bs4_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 0.000 174.617 174.600 0.029 0.000 1.055 501 S CA 0.000 58.216 58.200 0.027 0.000 1.107 501 S CB 0.000 63.210 63.200 0.016 0.000 0.593 502 V N 3.192 123.121 119.914 0.026 0.000 2.406 502 V HA 0.388 4.508 4.120 0.000 0.000 0.272 502 V C -0.092 176.007 176.094 0.007 0.000 1.043 502 V CA -0.345 61.969 62.300 0.023 0.000 0.915 502 V CB 0.502 32.343 31.823 0.029 0.000 0.988 502 V HN 0.661 nan 8.190 nan 0.000 0.466 503 L N 4.107 125.329 121.223 -0.003 0.000 2.379 503 L HA 0.493 4.833 4.340 0.000 0.000 0.269 503 L C 0.398 177.256 176.870 -0.019 0.000 1.084 503 L CA -0.431 54.399 54.840 -0.017 0.000 0.802 503 L CB 0.895 42.936 42.059 -0.031 0.000 1.175 503 L HN 0.599 nan 8.230 nan 0.000 0.448 504 Q N 1.339 121.123 119.800 -0.028 0.000 2.304 504 Q HA 0.264 4.604 4.340 0.000 0.000 0.260 504 Q C -1.189 174.785 176.000 -0.043 0.000 0.965 504 Q CA -0.502 55.278 55.803 -0.039 0.000 0.898 504 Q CB 1.389 30.096 28.738 -0.051 0.000 1.196 504 Q HN 0.449 nan 8.270 nan 0.000 0.402 505 V N 6.193 126.087 119.914 -0.033 0.000 2.406 505 V HA 0.191 4.311 4.120 0.000 0.000 0.272 505 V C 0.415 176.499 176.094 -0.017 0.000 1.043 505 V CA -0.466 61.833 62.300 -0.002 0.000 0.915 505 V CB 0.871 32.732 31.823 0.065 0.000 0.988 505 V HN 0.758 nan 8.190 nan 0.000 0.466 506 L N 5.682 126.908 121.223 0.004 0.000 2.456 506 L HA 0.320 4.660 4.340 0.000 0.000 0.272 506 L C 0.289 177.272 176.870 0.188 0.000 1.189 506 L CA 0.096 54.945 54.840 0.015 0.000 0.846 506 L CB -0.019 42.057 42.059 0.027 0.000 1.111 506 L HN 0.660 nan 8.230 nan 0.000 0.475 507 H N 2.063 121.137 119.070 0.007 0.000 2.573 507 H HA 0.414 4.970 4.556 0.000 0.000 0.351 507 H C -0.104 175.227 175.328 0.005 0.000 1.163 507 H CA -1.256 54.798 56.048 0.010 0.000 1.205 507 H CB 2.111 31.879 29.762 0.011 0.000 1.605 507 H HN 0.528 nan 8.280 nan 0.000 0.525 508 I N 0.866 121.505 120.570 0.116 0.000 2.872 508 I HA 0.078 4.248 4.170 0.000 0.000 0.291 508 I C -1.974 174.177 176.117 0.056 0.000 1.216 508 I CA -1.552 59.777 61.300 0.048 0.000 1.424 508 I CB 0.327 38.319 38.000 -0.012 0.000 1.351 508 I HN 0.450 nan 8.210 nan 0.000 0.592 509 P HA 0.127 nan 4.420 nan 0.000 0.231 509 P C -0.575 176.734 177.300 0.014 0.000 1.833 509 P CA -0.120 62.987 63.100 0.011 0.000 1.023 509 P CB -0.077 31.623 31.700 -0.000 0.000 1.643 510 D N 1.837 122.255 120.400 0.029 0.000 2.434 510 D HA -0.068 4.572 4.640 0.000 0.000 0.252 510 D C 1.280 177.590 176.300 0.017 0.000 1.185 510 D CA 0.310 54.324 54.000 0.023 0.000 0.886 510 D CB 1.067 41.887 40.800 0.033 0.000 1.148 510 D HN 0.362 nan 8.370 nan 0.000 0.483 511 E N 3.757 123.959 120.200 0.003 0.000 2.418 511 E HA -0.141 4.209 4.350 0.000 0.000 0.197 511 E C 1.076 177.669 176.600 -0.012 0.000 1.026 511 E CA 0.359 56.754 56.400 -0.008 0.000 0.862 511 E CB 0.107 29.796 29.700 -0.019 0.000 0.799 511 E HN 0.398 nan 8.360 nan 0.000 0.518 512 R N -0.041 120.462 120.500 0.005 0.000 2.189 512 R HA -0.013 4.327 4.340 0.000 0.000 0.223 512 R C 1.615 177.962 176.300 0.079 0.000 1.092 512 R CA 0.401 56.509 56.100 0.013 0.000 0.989 512 R CB -0.066 30.278 30.300 0.073 0.000 0.876 512 R HN 0.176 nan 8.270 nan 0.000 0.457 513 L N 0.611 121.878 121.223 0.073 0.000 2.456 513 L HA -0.073 4.267 4.340 0.000 0.000 0.224 513 L C 1.615 178.529 176.870 0.074 0.000 1.148 513 L CA 1.476 56.373 54.840 0.095 0.000 0.825 513 L CB -0.357 41.751 42.059 0.081 0.000 0.937 513 L HN 0.041 nan 8.230 nan 0.000 0.450 514 R N -0.428 120.086 120.500 0.024 0.000 2.362 514 R HA 0.152 4.492 4.340 0.000 0.000 0.227 514 R C 0.328 176.615 176.300 -0.022 0.000 0.905 514 R CA -0.056 56.042 56.100 -0.003 0.000 1.067 514 R CB 0.127 30.412 30.300 -0.024 0.000 1.078 514 R HN 0.309 nan 8.270 nan 0.000 0.516 515 K N 1.035 121.410 120.400 -0.042 0.000 2.270 515 K HA 0.211 4.531 4.320 0.000 0.000 0.276 515 K C -0.173 176.425 176.600 -0.003 0.000 1.023 515 K CA -0.208 56.017 56.287 -0.103 0.000 0.955 515 K CB 1.628 33.893 32.500 -0.393 0.000 0.975 515 K HN -0.254 nan 8.250 nan 0.000 0.471 516 V N 2.802 122.708 119.914 -0.013 0.000 2.406 516 V HA 0.199 4.319 4.120 0.000 0.000 0.272 516 V C 0.274 176.399 176.094 0.052 0.000 1.043 516 V CA -0.692 61.622 62.300 0.024 0.000 0.915 516 V CB 0.991 32.816 31.823 0.004 0.000 0.988 516 V HN 0.888 nan 8.190 nan 0.000 0.466 517 A N 6.195 129.065 122.820 0.084 0.000 2.407 517 A HA 0.479 4.799 4.320 0.000 0.000 0.248 517 A C 0.403 178.021 177.584 0.057 0.000 1.082 517 A CA -0.445 51.651 52.037 0.098 0.000 0.785 517 A CB 0.247 19.296 19.000 0.081 0.000 1.020 517 A HN 0.895 nan 8.150 nan 0.000 0.489 518 K N 2.340 122.773 120.400 0.056 0.000 2.087 518 K HA 0.552 4.872 4.320 0.000 0.000 0.255 518 K C -2.884 173.731 176.600 0.025 0.000 0.988 518 K CA -1.803 54.504 56.287 0.034 0.000 0.915 518 K CB 0.891 33.409 32.500 0.031 0.000 1.043 518 K HN 0.378 nan 8.250 nan 0.000 0.457 519 P HA -0.008 nan 4.420 nan 0.000 0.271 519 P C -0.192 177.116 177.300 0.012 0.000 1.218 519 P CA -0.443 62.665 63.100 0.012 0.000 0.780 519 P CB 0.657 32.362 31.700 0.008 0.000 0.901 520 V N 3.717 123.637 119.914 0.011 0.000 2.521 520 V HA -0.035 4.085 4.120 0.000 0.000 0.286 520 V C 1.924 178.025 176.094 0.012 0.000 1.034 520 V CA 0.602 62.909 62.300 0.012 0.000 1.045 520 V CB -0.216 31.615 31.823 0.013 0.000 0.974 520 V HN 0.610 nan 8.190 nan 0.000 0.480 521 E N 2.962 123.169 120.200 0.012 0.000 2.107 521 E HA -0.039 4.311 4.350 0.000 0.000 0.191 521 E C 0.748 177.356 176.600 0.013 0.000 0.982 521 E CA 0.774 57.181 56.400 0.011 0.000 0.809 521 E CB 0.427 30.134 29.700 0.011 0.000 0.756 521 E HN 0.774 nan 8.360 nan 0.000 0.459 522 E N -0.025 120.184 120.200 0.015 0.000 2.397 522 E HA 0.128 4.478 4.350 0.000 0.000 0.293 522 E C -1.599 175.013 176.600 0.020 0.000 0.930 522 E CA -0.275 56.135 56.400 0.017 0.000 0.793 522 E CB 1.853 31.562 29.700 0.014 0.000 1.259 522 E HN -0.177 nan 8.360 nan 0.000 0.406 523 V N 5.532 125.461 119.914 0.024 0.000 2.352 523 V HA 0.147 4.267 4.120 0.000 0.000 0.253 523 V C 0.124 176.234 176.094 0.026 0.000 1.083 523 V CA -0.183 62.134 62.300 0.029 0.000 0.993 523 V CB -0.743 31.103 31.823 0.039 0.000 1.111 523 V HN 0.553 nan 8.190 nan 0.000 0.490 524 N N 4.240 122.953 118.700 0.023 0.000 2.906 524 N HA 0.617 5.357 4.740 0.000 0.000 0.327 524 N C 0.996 176.519 175.510 0.021 0.000 1.344 524 N CA -0.283 52.779 53.050 0.020 0.000 0.823 524 N CB 1.011 39.508 38.487 0.016 0.000 1.351 524 N HN 0.214 nan 8.380 nan 0.000 0.604 525 A N -0.858 121.973 122.820 0.019 0.000 2.015 525 A HA -0.167 4.153 4.320 0.000 0.000 0.219 525 A C 1.857 179.452 177.584 0.018 0.000 1.163 525 A CA 1.575 53.623 52.037 0.019 0.000 0.646 525 A CB -1.027 17.983 19.000 0.016 0.000 0.806 525 A HN 0.840 nan 8.150 nan 0.000 0.448 526 E N -0.122 120.087 120.200 0.015 0.000 2.051 526 E HA -0.174 4.176 4.350 0.000 0.000 0.192 526 E C 1.712 178.320 176.600 0.012 0.000 0.991 526 E CA 1.301 57.709 56.400 0.012 0.000 0.799 526 E CB -0.133 29.573 29.700 0.009 0.000 0.748 526 E HN 0.466 nan 8.360 nan 0.000 0.449 527 I N 1.441 122.020 120.570 0.015 0.000 2.286 527 I HA -0.240 3.930 4.170 0.000 0.000 0.248 527 I C 2.366 178.497 176.117 0.023 0.000 1.115 527 I CA 1.361 62.670 61.300 0.015 0.000 1.392 527 I CB -1.209 36.802 38.000 0.019 0.000 1.065 527 I HN 0.262 nan 8.210 nan 0.000 0.418 528 Q N -0.147 119.672 119.800 0.031 0.000 2.224 528 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 528 Q C 2.320 178.349 176.000 0.048 0.000 0.970 528 Q CA 0.919 56.749 55.803 0.045 0.000 0.865 528 Q CB -0.109 28.655 28.738 0.043 0.000 0.922 528 Q HN 0.431 nan 8.270 nan 0.000 0.445 529 R N 0.945 121.465 120.500 0.034 0.000 2.066 529 R HA -0.100 4.240 4.340 0.000 0.000 0.232 529 R C 2.082 178.398 176.300 0.028 0.000 1.131 529 R CA 1.003 57.123 56.100 0.032 0.000 0.955 529 R CB -0.139 30.174 30.300 0.021 0.000 0.851 529 R HN 0.197 nan 8.270 nan 0.000 0.432 530 I N 0.498 121.076 120.570 0.012 0.000 2.208 530 I HA -0.293 3.877 4.170 0.000 0.000 0.245 530 I C 2.260 178.370 176.117 -0.011 0.000 1.097 530 I CA 1.176 62.471 61.300 -0.008 0.000 1.363 530 I CB -0.196 37.791 38.000 -0.022 0.000 1.051 530 I HN 0.065 nan 8.210 nan 0.000 0.413 531 V N 0.712 120.633 119.914 0.011 0.000 2.343 531 V HA -0.301 3.819 4.120 0.000 0.000 0.247 531 V C 2.044 178.201 176.094 0.106 0.000 1.051 531 V CA 2.049 64.361 62.300 0.019 0.000 1.036 531 V CB -0.636 31.237 31.823 0.083 0.000 0.654 531 V HN 0.407 nan 8.190 nan 0.000 0.451 532 D N -0.191 120.293 120.400 0.140 0.000 2.144 532 D HA -0.133 4.507 4.640 0.000 0.000 0.200 532 D C 1.913 178.303 176.300 0.150 0.000 0.978 532 D CA 1.205 55.319 54.000 0.190 0.000 0.833 532 D CB -0.325 40.547 40.800 0.121 0.000 0.961 532 D HN 0.403 nan 8.370 nan 0.000 0.470 533 D N -0.135 120.309 120.400 0.073 0.000 2.144 533 D HA -0.064 4.576 4.640 0.000 0.000 0.200 533 D C 2.132 178.440 176.300 0.014 0.000 0.978 533 D CA 0.531 54.557 54.000 0.044 0.000 0.833 533 D CB -0.164 40.645 40.800 0.014 0.000 0.961 533 D HN 0.237 nan 8.370 nan 0.000 0.470 534 M N -0.648 118.926 119.600 -0.043 0.000 2.132 534 M HA -0.119 4.361 4.480 0.000 0.000 0.263 534 M C 1.825 178.004 176.300 -0.201 0.000 1.065 534 M CA 0.980 56.191 55.300 -0.149 0.000 1.122 534 M CB -0.152 32.304 32.600 -0.241 0.000 1.365 534 M HN -0.060 nan 8.290 nan 0.000 0.411 535 F N 0.631 120.527 119.950 -0.090 0.000 2.102 535 F HA -0.218 4.309 4.527 0.000 0.000 0.298 535 F C 2.506 178.246 175.800 -0.099 0.000 1.105 535 F CA 1.828 59.721 58.000 -0.177 0.000 1.239 535 F CB -0.683 38.294 39.000 -0.037 0.000 0.991 535 F HN 0.224 nan 8.300 nan 0.000 0.474 536 E N -0.516 119.825 120.200 0.235 0.000 2.110 536 E HA -0.187 4.163 4.350 0.000 0.000 0.193 536 E C 1.988 178.668 176.600 0.133 0.000 0.988 536 E CA 1.842 58.371 56.400 0.215 0.000 0.804 536 E CB -0.070 29.718 29.700 0.146 0.000 0.745 536 E HN 0.300 nan 8.360 nan 0.000 0.458 537 T N 0.895 115.480 114.554 0.051 0.000 2.777 537 T HA -0.152 4.198 4.350 0.000 0.000 0.266 537 T C 1.783 176.481 174.700 -0.003 0.000 1.040 537 T CA 1.308 63.417 62.100 0.016 0.000 1.141 537 T CB -0.197 68.657 68.868 -0.022 0.000 0.868 537 T HN 0.243 nan 8.240 nan 0.000 0.444 538 M N -0.051 119.501 119.600 -0.081 0.000 2.117 538 M HA -0.135 4.345 4.480 0.000 0.000 0.262 538 M C 1.799 178.064 176.300 -0.059 0.000 1.065 538 M CA 1.782 57.000 55.300 -0.137 0.000 1.114 538 M CB -0.204 32.217 32.600 -0.298 0.000 1.361 538 M HN 0.243 nan 8.290 nan 0.000 0.408 539 Y N -0.004 120.349 120.300 0.088 0.000 2.263 539 Y HA -0.013 4.537 4.550 0.000 0.000 0.292 539 Y C 2.633 178.561 175.900 0.047 0.000 1.130 539 Y CA 1.124 59.267 58.100 0.072 0.000 1.179 539 Y CB -1.259 37.248 38.460 0.078 0.000 0.998 539 Y HN 0.348 nan 8.280 nan 0.000 0.532 540 A N 0.143 123.078 122.820 0.191 0.000 1.933 540 A HA -0.144 4.176 4.320 0.000 0.000 0.218 540 A C 1.955 179.591 177.584 0.087 0.000 1.175 540 A CA 1.682 53.789 52.037 0.117 0.000 0.628 540 A CB -0.363 18.690 19.000 0.088 0.000 0.814 540 A HN 0.401 nan 8.150 nan 0.000 0.444 541 E N -0.506 119.738 120.200 0.074 0.000 2.489 541 E HA 0.033 4.383 4.350 0.000 0.000 0.193 541 E C -0.553 176.083 176.600 0.059 0.000 1.057 541 E CA 0.318 56.754 56.400 0.060 0.000 0.866 541 E CB -0.049 29.681 29.700 0.049 0.000 0.916 541 E HN 0.694 nan 8.360 nan 0.000 0.500 542 E N -0.024 120.224 120.200 0.080 0.000 2.416 542 E HA -0.146 4.205 4.350 0.000 0.000 0.249 542 E C 0.216 176.848 176.600 0.053 0.000 1.124 542 E CA 0.310 56.760 56.400 0.083 0.000 0.732 542 E CB -1.556 28.183 29.700 0.066 0.000 1.286 542 E HN 0.301 nan 8.360 nan 0.000 0.394 543 G N 0.322 109.141 108.800 0.031 0.000 2.511 543 G HA2 0.579 4.540 3.960 0.000 0.000 0.316 543 G HA3 0.579 4.540 3.960 0.000 0.000 0.316 543 G C 0.850 175.746 174.900 -0.007 0.000 1.210 543 G CA -0.289 44.810 45.100 -0.001 0.000 0.969 543 G HN 0.278 nan 8.290 nan 0.000 0.492 544 I N -2.455 118.099 120.570 -0.027 0.000 4.018 544 I HA 0.524 4.694 4.170 0.000 0.000 0.337 544 I C 0.634 176.725 176.117 -0.043 0.000 1.327 544 I CA -0.261 61.029 61.300 -0.018 0.000 1.100 544 I CB 0.566 38.560 38.000 -0.011 0.000 1.025 544 I HN 0.500 nan 8.210 nan 0.000 0.396 545 G N 1.505 110.263 108.800 -0.070 0.000 2.698 545 G HA2 0.658 4.618 3.960 0.000 0.000 0.293 545 G HA3 0.658 4.618 3.960 0.000 0.000 0.293 545 G C -2.228 172.622 174.900 -0.082 0.000 1.437 545 G CA -0.564 44.493 45.100 -0.072 0.000 0.852 545 G HN 0.063 nan 8.290 nan 0.000 0.499 546 L N 0.459 121.616 121.223 -0.111 0.000 2.565 546 L HA 0.836 5.176 4.340 0.000 0.000 0.261 546 L C -0.273 176.522 176.870 -0.126 0.000 0.932 546 L CA -0.387 54.378 54.840 -0.126 0.000 0.878 546 L CB 1.851 43.805 42.059 -0.175 0.000 1.333 546 L HN 1.174 nan 8.230 nan 0.000 0.409 547 A N 2.979 125.723 122.820 -0.128 0.000 2.320 547 A HA 0.807 5.128 4.320 0.000 0.000 0.334 547 A C 0.945 178.447 177.584 -0.136 0.000 1.147 547 A CA 0.004 51.984 52.037 -0.095 0.000 0.820 547 A CB 1.382 20.377 19.000 -0.009 0.000 1.218 547 A HN 1.270 nan 8.150 nan 0.000 0.482 548 A N 0.500 123.253 122.820 -0.112 0.000 1.972 548 A HA -0.081 4.240 4.320 0.000 0.000 0.219 548 A C 2.169 179.638 177.584 -0.191 0.000 1.169 548 A CA 2.607 54.559 52.037 -0.142 0.000 0.635 548 A CB -1.041 17.887 19.000 -0.121 0.000 0.810 548 A HN 1.378 nan 8.150 nan 0.000 0.446 549 T N -1.117 113.347 114.554 -0.150 0.000 3.007 549 T HA -0.156 4.194 4.350 0.000 0.000 0.270 549 T C 1.766 176.403 174.700 -0.104 0.000 1.107 549 T CA 1.712 63.726 62.100 -0.143 0.000 1.118 549 T CB -0.402 68.522 68.868 0.092 0.000 0.889 549 T HN 0.654 nan 8.240 nan 0.000 0.506 550 Q N 0.368 120.075 119.800 -0.156 0.000 2.311 550 Q HA 0.059 4.399 4.340 0.000 0.000 0.203 550 Q C 2.005 177.948 176.000 -0.096 0.000 0.954 550 Q CA 1.276 56.994 55.803 -0.143 0.000 0.885 550 Q CB 0.090 28.691 28.738 -0.229 0.000 0.963 550 Q HN 0.668 nan 8.270 nan 0.000 0.471 551 V N -2.724 117.116 119.914 -0.123 0.000 3.249 551 V HA 0.199 4.319 4.120 0.000 0.000 0.338 551 V C -0.245 175.775 176.094 -0.123 0.000 1.363 551 V CA 0.232 62.471 62.300 -0.103 0.000 1.205 551 V CB -0.051 31.712 31.823 -0.099 0.000 1.164 551 V HN 0.202 nan 8.190 nan 0.000 0.458 552 D N 0.327 120.629 120.400 -0.163 0.000 2.835 552 D HA -0.203 4.437 4.640 0.000 0.000 0.230 552 D C -0.314 175.751 176.300 -0.392 0.000 1.130 552 D CA 1.002 54.888 54.000 -0.192 0.000 0.738 552 D CB -1.441 39.352 40.800 -0.010 0.000 1.090 552 D HN 0.706 nan 8.370 nan 0.000 0.433 553 I N 1.367 121.618 120.570 -0.532 0.000 2.420 553 I HA 0.155 4.325 4.170 0.000 0.000 0.282 553 I C 0.205 176.008 176.117 -0.522 0.000 1.019 553 I CA -0.757 60.301 61.300 -0.404 0.000 1.130 553 I CB 1.351 39.232 38.000 -0.199 0.000 1.262 553 I HN 0.034 nan 8.210 nan 0.000 0.454 554 H N 6.403 125.467 119.070 -0.010 0.000 2.553 554 H HA 0.381 4.937 4.556 0.000 0.000 0.222 554 H C -0.464 174.862 175.328 -0.003 0.000 1.779 554 H CA -0.026 56.019 56.048 -0.005 0.000 1.241 554 H CB 0.175 29.934 29.762 -0.004 0.000 1.647 554 H HN 0.580 nan 8.280 nan 0.000 0.523 555 Q N 0.462 120.259 119.800 -0.005 0.000 2.484 555 Q HA 0.419 4.759 4.340 0.000 0.000 0.285 555 Q C 0.018 176.018 176.000 0.001 0.000 1.097 555 Q CA -1.058 54.751 55.803 0.009 0.000 0.802 555 Q CB 2.528 31.263 28.738 -0.005 0.000 1.444 555 Q HN 0.340 nan 8.270 nan 0.000 0.429 556 R N 1.480 121.986 120.500 0.009 0.000 3.268 556 R HA 0.319 4.659 4.340 0.000 0.000 0.217 556 R C -0.615 175.686 176.300 0.002 0.000 1.568 556 R CA 0.259 56.365 56.100 0.010 0.000 1.322 556 R CB -0.647 29.661 30.300 0.013 0.000 1.280 556 R HN 0.371 nan 8.270 nan 0.000 0.667 557 I N 2.761 123.323 120.570 -0.012 0.000 2.533 557 I HA 0.449 4.619 4.170 0.000 0.000 0.290 557 I C -0.325 175.766 176.117 -0.044 0.000 1.056 557 I CA -0.782 60.503 61.300 -0.025 0.000 1.057 557 I CB 2.134 40.109 38.000 -0.042 0.000 1.240 557 I HN 0.228 nan 8.210 nan 0.000 0.423 558 I N 6.124 126.668 120.570 -0.043 0.000 2.582 558 I HA 0.512 4.682 4.170 0.000 0.000 0.292 558 I C -0.674 175.362 176.117 -0.134 0.000 1.066 558 I CA -1.063 60.198 61.300 -0.065 0.000 1.053 558 I CB 2.495 40.495 38.000 0.000 0.000 1.241 558 I HN 0.309 nan 8.210 nan 0.000 0.421 559 V N 4.360 124.114 119.914 -0.265 0.000 2.628 559 V HA 0.737 4.857 4.120 0.000 0.000 0.306 559 V C -0.709 175.225 176.094 -0.267 0.000 1.045 559 V CA -0.472 61.547 62.300 -0.468 0.000 0.905 559 V CB 2.020 33.075 31.823 -1.280 0.000 0.997 559 V HN 0.612 nan 8.190 nan 0.000 0.436 560 I N 2.786 123.311 120.570 -0.075 0.000 2.722 560 I HA 0.614 4.784 4.170 0.000 0.000 0.295 560 I C -1.698 174.521 176.117 0.169 0.000 1.161 560 I CA -0.199 61.120 61.300 0.031 0.000 1.032 560 I CB 2.464 40.495 38.000 0.051 0.000 1.244 560 I HN 0.790 nan 8.210 nan 0.000 0.421 561 D N 4.456 124.934 120.400 0.130 0.000 2.478 561 D HA 0.267 4.907 4.640 0.000 0.000 0.240 561 D C -0.124 176.242 176.300 0.110 0.000 1.364 561 D CA -0.293 53.808 54.000 0.168 0.000 0.987 561 D CB 2.065 43.036 40.800 0.284 0.000 1.328 561 D HN 0.287 nan 8.370 nan 0.000 0.584 562 V N 1.680 121.642 119.914 0.080 0.000 3.376 562 V HA 0.315 4.435 4.120 0.000 0.000 0.313 562 V C 0.694 176.817 176.094 0.048 0.000 1.393 562 V CA 0.059 62.389 62.300 0.051 0.000 1.125 562 V CB -0.605 31.236 31.823 0.031 0.000 1.037 562 V HN 0.435 nan 8.190 nan 0.000 0.440 563 S N -0.112 115.625 115.700 0.062 0.000 2.592 563 S HA 0.327 4.797 4.470 0.000 0.000 0.271 563 S C 0.728 175.350 174.600 0.037 0.000 1.326 563 S CA 0.089 58.315 58.200 0.043 0.000 1.024 563 S CB 1.530 64.754 63.200 0.039 0.000 0.921 563 S HN 0.472 nan 8.310 nan 0.000 0.527 564 E N 1.035 121.247 120.200 0.020 0.000 2.208 564 E HA -0.012 4.338 4.350 0.000 0.000 0.193 564 E C 1.080 177.684 176.600 0.008 0.000 0.988 564 E CA 0.705 57.114 56.400 0.014 0.000 0.828 564 E CB -0.071 29.632 29.700 0.006 0.000 0.763 564 E HN 0.579 nan 8.360 nan 0.000 0.478 565 N N 0.444 119.144 118.700 0.001 0.000 2.336 565 N HA 0.054 4.794 4.740 0.000 0.000 0.189 565 N C -0.375 175.116 175.510 -0.033 0.000 1.113 565 N CA 0.150 53.189 53.050 -0.018 0.000 0.858 565 N CB 0.495 38.967 38.487 -0.025 0.000 0.970 565 N HN -0.012 nan 8.380 nan 0.000 0.471 566 R N 1.102 121.602 120.500 0.001 0.000 3.531 566 R HA -0.125 4.215 4.340 0.000 0.000 0.280 566 R C -0.794 175.463 176.300 -0.071 0.000 1.130 566 R CA 1.011 57.119 56.100 0.014 0.000 0.757 566 R CB -2.381 27.888 30.300 -0.053 0.000 1.218 566 R HN 0.462 nan 8.270 nan 0.000 0.454 567 D N -1.107 119.274 120.400 -0.031 0.000 2.760 567 D HA 0.108 4.748 4.640 0.000 0.000 0.314 567 D C -0.141 176.138 176.300 -0.035 0.000 1.464 567 D CA -0.276 53.681 54.000 -0.072 0.000 0.797 567 D CB 0.363 41.111 40.800 -0.086 0.000 1.149 567 D HN 0.366 nan 8.370 nan 0.000 0.455 568 E N 1.116 121.329 120.200 0.022 0.000 2.675 568 E HA 0.245 4.595 4.350 0.000 0.000 0.236 568 E C -0.709 175.920 176.600 0.048 0.000 1.059 568 E CA -0.567 55.842 56.400 0.015 0.000 0.775 568 E CB 0.716 30.432 29.700 0.027 0.000 1.356 568 E HN 0.018 nan 8.360 nan 0.000 0.403 569 R N 2.844 123.321 120.500 -0.039 0.000 2.248 569 R HA 0.262 4.602 4.340 0.000 0.000 0.328 569 R C -0.498 175.876 176.300 0.124 0.000 1.067 569 R CA -0.493 55.563 56.100 -0.074 0.000 0.924 569 R CB 0.648 30.585 30.300 -0.605 0.000 1.013 569 R HN 0.271 nan 8.270 nan 0.000 0.454 570 L N 4.077 125.484 121.223 0.305 0.000 2.325 570 L HA 0.376 4.716 4.340 0.000 0.000 0.281 570 L C -1.015 176.024 176.870 0.282 0.000 1.004 570 L CA -0.628 54.340 54.840 0.213 0.000 0.823 570 L CB 1.996 44.144 42.059 0.148 0.000 1.236 570 L HN 0.272 nan 8.230 nan 0.000 0.415 571 V N 6.511 126.561 119.914 0.228 0.000 2.417 571 V HA 0.470 4.590 4.120 0.000 0.000 0.291 571 V C -0.252 175.992 176.094 0.250 0.000 1.024 571 V CA -0.517 61.901 62.300 0.196 0.000 0.861 571 V CB 1.595 33.541 31.823 0.205 0.000 0.985 571 V HN 0.586 nan 8.190 nan 0.000 0.436 572 L N 6.509 127.835 121.223 0.172 0.000 2.318 572 L HA 0.617 4.957 4.340 0.000 0.000 0.277 572 L C -0.700 176.218 176.870 0.080 0.000 1.008 572 L CA -0.237 54.699 54.840 0.160 0.000 0.846 572 L CB 1.415 43.535 42.059 0.102 0.000 1.220 572 L HN 0.461 nan 8.230 nan 0.000 0.423 573 I N 3.673 124.293 120.570 0.083 0.000 2.377 573 I HA 0.313 4.483 4.170 0.000 0.000 0.293 573 I C -0.076 176.047 176.117 0.010 0.000 0.987 573 I CA -0.583 60.742 61.300 0.043 0.000 1.185 573 I CB 1.427 39.461 38.000 0.057 0.000 1.341 573 I HN 0.607 nan 8.210 nan 0.000 0.455 574 N N 3.920 122.621 118.700 0.001 0.000 2.714 574 N HA -0.124 4.616 4.740 0.000 0.000 0.253 574 N C -2.414 173.074 175.510 -0.037 0.000 1.024 574 N CA 0.255 53.297 53.050 -0.012 0.000 0.726 574 N CB -1.302 37.179 38.487 -0.010 0.000 0.908 574 N HN 0.378 nan 8.380 nan 0.000 0.542 575 P HA 0.144 nan 4.420 nan 0.000 0.271 575 P C -0.383 176.888 177.300 -0.050 0.000 1.218 575 P CA 0.513 63.576 63.100 -0.062 0.000 0.780 575 P CB 0.884 32.564 31.700 -0.033 0.000 0.901 576 E N 1.309 121.468 120.200 -0.068 0.000 2.246 576 E HA 0.332 4.682 4.350 0.000 0.000 0.266 576 E C -0.931 175.642 176.600 -0.045 0.000 0.880 576 E CA -1.080 55.292 56.400 -0.047 0.000 0.762 576 E CB 1.776 31.447 29.700 -0.048 0.000 1.180 576 E HN 0.268 nan 8.360 nan 0.000 0.416 577 L N 4.624 125.831 121.223 -0.026 0.000 2.369 577 L HA 0.163 4.503 4.340 0.000 0.000 0.279 577 L C -0.013 176.846 176.870 -0.019 0.000 1.108 577 L CA 0.483 55.311 54.840 -0.019 0.000 0.852 577 L CB 0.149 42.204 42.059 -0.007 0.000 1.169 577 L HN 0.746 nan 8.230 nan 0.000 0.452 578 L N 3.962 125.172 121.223 -0.022 0.000 2.168 578 L HA 0.225 4.565 4.340 0.000 0.000 0.203 578 L C 0.397 177.261 176.870 -0.010 0.000 1.078 578 L CA 0.399 55.228 54.840 -0.018 0.000 0.780 578 L CB -0.149 41.896 42.059 -0.022 0.000 0.939 578 L HN 0.738 nan 8.230 nan 0.000 0.451 579 E N 0.117 120.312 120.200 -0.007 0.000 2.407 579 E HA 0.503 4.853 4.350 0.000 0.000 0.279 579 E C -1.412 175.187 176.600 -0.000 0.000 1.012 579 E CA -1.051 55.348 56.400 -0.003 0.000 0.800 579 E CB 2.088 31.787 29.700 -0.001 0.000 1.276 579 E HN 0.016 nan 8.360 nan 0.000 0.452 580 K N -0.219 120.181 120.400 0.001 0.000 2.556 580 K HA 0.742 5.062 4.320 0.000 0.000 0.274 580 K C -1.307 175.294 176.600 0.001 0.000 0.966 580 K CA -0.751 55.537 56.287 0.001 0.000 0.865 580 K CB 2.207 34.708 32.500 0.002 0.000 1.444 580 K HN 0.758 nan 8.250 nan 0.000 0.433 581 S N -0.609 115.091 115.700 0.000 0.000 2.588 581 S HA 0.794 5.264 4.470 0.000 0.000 0.269 581 S C 0.008 174.606 174.600 -0.002 0.000 1.157 581 S CA -0.142 58.058 58.200 -0.000 0.000 0.824 581 S CB 1.119 64.320 63.200 0.001 0.000 1.126 581 S HN 1.776 nan 8.310 nan 0.000 0.464 582 G N 0.507 109.305 108.800 -0.003 0.000 2.796 582 G HA2 0.282 4.242 3.960 0.000 0.000 0.571 582 G HA3 0.282 4.242 3.960 0.000 0.000 0.571 582 G C -1.017 173.878 174.900 -0.008 0.000 1.370 582 G CA -0.046 45.050 45.100 -0.005 0.000 0.856 582 G HN 1.745 nan 8.290 nan 0.000 0.538 583 E N -0.681 119.513 120.200 -0.011 0.000 2.321 583 E HA 0.756 5.106 4.350 0.000 0.000 0.278 583 E C -0.251 176.336 176.600 -0.022 0.000 0.902 583 E CA -0.159 56.230 56.400 -0.018 0.000 0.758 583 E CB 1.566 31.258 29.700 -0.014 0.000 1.213 583 E HN 1.254 nan 8.360 nan 0.000 0.426 584 T N -0.390 114.145 114.554 -0.032 0.000 2.716 584 T HA 0.919 5.269 4.350 0.000 0.000 0.286 584 T C -0.058 174.612 174.700 -0.050 0.000 1.052 584 T CA -0.750 61.329 62.100 -0.035 0.000 1.024 584 T CB 1.905 70.752 68.868 -0.034 0.000 1.349 584 T HN 0.800 nan 8.240 nan 0.000 0.525 585 G N -0.428 108.341 108.800 -0.051 0.000 2.691 585 G HA2 0.596 4.556 3.960 0.000 0.000 0.298 585 G HA3 0.596 4.556 3.960 0.000 0.000 0.298 585 G C -2.124 172.738 174.900 -0.064 0.000 1.471 585 G CA -0.473 44.587 45.100 -0.067 0.000 0.912 585 G HN 0.718 nan 8.290 nan 0.000 0.553 586 I N -0.160 120.361 120.570 -0.082 0.000 2.969 586 I HA 0.418 4.588 4.170 0.000 0.000 0.307 586 I C -0.148 175.901 176.117 -0.113 0.000 1.149 586 I CA -0.776 60.475 61.300 -0.082 0.000 1.008 586 I CB 2.640 40.593 38.000 -0.078 0.000 1.232 586 I HN 0.544 nan 8.210 nan 0.000 0.435 587 E N 4.173 124.309 120.200 -0.108 0.000 2.029 587 E HA 0.114 4.464 4.350 0.000 0.000 0.276 587 E C -0.868 175.607 176.600 -0.208 0.000 1.163 587 E CA 0.019 56.333 56.400 -0.143 0.000 0.909 587 E CB 0.276 29.919 29.700 -0.095 0.000 1.046 587 E HN 0.369 nan 8.360 nan 0.000 0.406 588 E N 1.502 121.497 120.200 -0.341 0.000 2.331 588 E HA 0.300 4.650 4.350 0.000 0.000 0.272 588 E C 0.253 176.524 176.600 -0.549 0.000 1.036 588 E CA -0.457 55.687 56.400 -0.427 0.000 0.864 588 E CB 1.360 30.788 29.700 -0.453 0.000 1.035 588 E HN 0.486 nan 8.360 nan 0.000 0.408 589 G N 0.574 109.191 108.800 -0.305 0.000 2.705 589 G HA2 0.528 4.488 3.960 0.000 0.000 0.299 589 G HA3 0.528 4.488 3.960 0.000 0.000 0.299 589 G C -1.297 173.645 174.900 0.070 0.000 1.315 589 G CA -0.370 44.664 45.100 -0.111 0.000 1.045 589 G HN 0.618 nan 8.290 nan 0.000 0.517 590 C N -0.033 119.416 119.300 0.249 0.000 3.146 590 C HA 0.332 4.792 4.460 0.000 0.000 0.405 590 C C 1.332 176.434 174.990 0.185 0.000 1.012 590 C CA -0.679 58.539 59.018 0.333 0.000 1.217 590 C CB 0.021 28.158 27.740 0.663 0.000 1.599 590 C HN 0.721 nan 8.230 nan 0.000 0.567 591 L N 3.041 124.335 121.223 0.118 0.000 2.353 591 L HA -0.024 4.316 4.340 0.000 0.000 0.220 591 L C 2.131 179.024 176.870 0.038 0.000 1.133 591 L CA 1.357 56.232 54.840 0.059 0.000 0.798 591 L CB -0.214 41.874 42.059 0.048 0.000 0.922 591 L HN 0.783 nan 8.230 nan 0.000 0.445 592 S N -0.461 115.289 115.700 0.084 0.000 2.593 592 S HA 0.248 4.718 4.470 0.000 0.000 0.217 592 S C 0.964 175.541 174.600 -0.038 0.000 0.966 592 S CA 0.294 58.540 58.200 0.077 0.000 0.914 592 S CB 0.172 63.442 63.200 0.116 0.000 0.776 592 S HN 0.268 nan 8.310 nan 0.000 0.523 593 I N 2.616 123.166 120.570 -0.033 0.000 2.925 593 I HA 0.224 4.394 4.170 0.000 0.000 0.296 593 I C -2.778 173.312 176.117 -0.044 0.000 1.413 593 I CA -2.109 59.156 61.300 -0.059 0.000 0.932 593 I CB 1.230 39.199 38.000 -0.051 0.000 1.873 593 I HN -0.157 nan 8.210 nan 0.000 0.619 594 P HA -0.015 nan 4.420 nan 0.000 0.261 594 P C 0.234 177.515 177.300 -0.032 0.000 1.183 594 P CA 0.908 63.932 63.100 -0.128 0.000 0.761 594 P CB 0.596 32.152 31.700 -0.241 0.000 0.785 595 E N -1.193 119.013 120.200 0.010 0.000 3.916 595 E HA -0.189 4.161 4.350 0.000 0.000 0.331 595 E C -0.138 176.493 176.600 0.052 0.000 0.729 595 E CA 0.794 57.210 56.400 0.026 0.000 1.222 595 E CB -0.855 28.854 29.700 0.015 0.000 1.633 595 E HN 0.585 nan 8.360 nan 0.000 0.437 596 Q N 0.533 120.390 119.800 0.095 0.000 2.245 596 Q HA 0.545 4.885 4.340 0.000 0.000 0.256 596 Q C -0.000 176.124 176.000 0.208 0.000 0.942 596 Q CA -0.010 55.886 55.803 0.155 0.000 0.896 596 Q CB 1.589 30.440 28.738 0.187 0.000 1.272 596 Q HN 0.146 nan 8.270 nan 0.000 0.442 597 R N 0.256 120.832 120.500 0.126 0.000 2.795 597 R HA 0.920 5.260 4.340 0.000 0.000 0.275 597 R C -1.176 175.120 176.300 -0.006 0.000 0.981 597 R CA -0.883 55.207 56.100 -0.018 0.000 0.917 597 R CB 2.281 32.543 30.300 -0.063 0.000 1.202 597 R HN 0.701 nan 8.270 nan 0.000 0.469 598 A N 1.956 124.667 122.820 -0.182 0.000 2.589 598 A HA 0.385 4.705 4.320 0.000 0.000 0.296 598 A C -1.606 175.894 177.584 -0.140 0.000 1.062 598 A CA -0.716 51.293 52.037 -0.047 0.000 0.686 598 A CB 1.446 20.564 19.000 0.198 0.000 1.282 598 A HN 0.684 nan 8.150 nan 0.000 0.404 599 L N 1.919 123.106 121.223 -0.059 0.000 2.380 599 L HA 0.672 5.012 4.340 0.000 0.000 0.273 599 L C -1.032 175.808 176.870 -0.051 0.000 1.138 599 L CA -0.207 54.590 54.840 -0.071 0.000 0.832 599 L CB 0.915 42.948 42.059 -0.043 0.000 1.124 599 L HN 0.521 nan 8.230 nan 0.000 0.454 600 V N 5.582 125.435 119.914 -0.103 0.000 2.760 600 V HA 0.412 4.532 4.120 0.000 0.000 0.309 600 V C -2.286 173.691 176.094 -0.196 0.000 1.077 600 V CA -1.466 60.742 62.300 -0.153 0.000 0.910 600 V CB 2.212 33.905 31.823 -0.216 0.000 1.008 600 V HN 0.713 nan 8.190 nan 0.000 0.424 601 P HA 0.389 nan 4.420 nan 0.000 0.271 601 P C -0.809 176.367 177.300 -0.206 0.000 1.226 601 P CA -0.209 62.800 63.100 -0.151 0.000 0.765 601 P CB 0.459 32.113 31.700 -0.077 0.000 0.835 602 R N 1.814 122.236 120.500 -0.130 0.000 2.867 602 R HA 0.739 5.079 4.340 0.000 0.000 0.268 602 R C -0.416 175.850 176.300 -0.056 0.000 1.014 602 R CA -1.236 54.800 56.100 -0.105 0.000 0.946 602 R CB 1.694 31.939 30.300 -0.093 0.000 1.208 602 R HN 0.438 nan 8.270 nan 0.000 0.477 603 A N 0.611 123.409 122.820 -0.036 0.000 2.407 603 A HA 0.080 4.400 4.320 0.000 0.000 0.248 603 A C 1.173 178.746 177.584 -0.019 0.000 1.082 603 A CA 0.016 52.041 52.037 -0.020 0.000 0.785 603 A CB 0.294 19.289 19.000 -0.009 0.000 1.020 603 A HN 0.879 nan 8.150 nan 0.000 0.489 604 E N 1.122 121.314 120.200 -0.014 0.000 2.076 604 E HA -0.046 4.304 4.350 0.000 0.000 0.190 604 E C 0.162 176.759 176.600 -0.006 0.000 0.979 604 E CA 0.882 57.275 56.400 -0.012 0.000 0.807 604 E CB 0.049 29.743 29.700 -0.010 0.000 0.761 604 E HN 0.567 nan 8.360 nan 0.000 0.454 605 K N 0.517 120.915 120.400 -0.002 0.000 2.316 605 K HA 0.478 4.798 4.320 0.000 0.000 0.251 605 K C -1.533 175.069 176.600 0.004 0.000 0.934 605 K CA -0.719 55.569 56.287 0.003 0.000 0.802 605 K CB 2.667 35.169 32.500 0.004 0.000 1.171 605 K HN -0.087 nan 8.250 nan 0.000 0.426 606 V N 2.406 122.325 119.914 0.008 0.000 2.808 606 V HA 0.332 4.452 4.120 0.000 0.000 0.308 606 V C -1.193 174.907 176.094 0.010 0.000 1.099 606 V CA -0.825 61.479 62.300 0.008 0.000 0.920 606 V CB 2.337 34.166 31.823 0.010 0.000 1.014 606 V HN 0.637 nan 8.190 nan 0.000 0.425 607 K N 6.025 126.427 120.400 0.004 0.000 2.413 607 K HA 0.687 5.007 4.320 0.000 0.000 0.257 607 K C -1.094 175.496 176.600 -0.016 0.000 0.946 607 K CA -0.497 55.791 56.287 0.001 0.000 0.823 607 K CB 1.557 34.057 32.500 0.001 0.000 1.109 607 K HN 0.740 nan 8.250 nan 0.000 0.427 608 I N -0.066 120.486 120.570 -0.030 0.000 2.846 608 I HA 0.617 4.787 4.170 0.000 0.000 0.307 608 I C -0.973 175.060 176.117 -0.141 0.000 1.053 608 I CA -1.189 60.069 61.300 -0.071 0.000 1.050 608 I CB 2.117 40.075 38.000 -0.071 0.000 1.239 608 I HN 0.490 nan 8.210 nan 0.000 0.439 609 R N 3.117 123.511 120.500 -0.177 0.000 2.562 609 R HA 0.888 5.228 4.340 0.000 0.000 0.298 609 R C -1.304 174.787 176.300 -0.348 0.000 0.961 609 R CA -0.475 55.465 56.100 -0.265 0.000 0.881 609 R CB 1.923 32.133 30.300 -0.149 0.000 1.159 609 R HN 1.034 nan 8.270 nan 0.000 0.450 610 A N 4.054 126.506 122.820 -0.614 0.000 2.588 610 A HA 0.546 4.866 4.320 0.000 0.000 0.290 610 A C -1.617 175.749 177.584 -0.363 0.000 1.136 610 A CA -0.820 50.925 52.037 -0.488 0.000 0.681 610 A CB 1.275 19.978 19.000 -0.496 0.000 1.282 610 A HN 0.595 nan 8.150 nan 0.000 0.421 611 L N 1.522 122.714 121.223 -0.051 0.000 2.325 611 L HA 0.422 4.762 4.340 0.000 0.000 0.279 611 L C 0.015 177.093 176.870 0.348 0.000 1.054 611 L CA -0.945 53.980 54.840 0.142 0.000 0.804 611 L CB 1.308 43.417 42.059 0.084 0.000 1.200 611 L HN 0.964 nan 8.230 nan 0.000 0.436 612 D N 1.363 121.999 120.400 0.393 0.000 2.469 612 D HA 0.062 4.702 4.640 0.000 0.000 0.278 612 D C 0.929 177.317 176.300 0.146 0.000 1.231 612 D CA -0.516 53.640 54.000 0.259 0.000 1.075 612 D CB 0.529 41.365 40.800 0.059 0.000 1.121 612 D HN 0.369 nan 8.370 nan 0.000 0.571 613 R N -0.976 119.585 120.500 0.102 0.000 2.189 613 R HA -0.087 4.253 4.340 0.000 0.000 0.223 613 R C 0.351 176.691 176.300 0.066 0.000 1.092 613 R CA 1.005 57.158 56.100 0.089 0.000 0.989 613 R CB -0.025 30.329 30.300 0.091 0.000 0.876 613 R HN 0.400 nan 8.270 nan 0.000 0.457 614 D N -1.162 119.272 120.400 0.058 0.000 2.350 614 D HA 0.087 4.727 4.640 0.000 0.000 0.213 614 D C 0.891 177.224 176.300 0.054 0.000 1.031 614 D CA 0.987 55.015 54.000 0.047 0.000 0.861 614 D CB 0.814 41.634 40.800 0.034 0.000 0.926 614 D HN 0.462 nan 8.370 nan 0.000 0.520 615 G N 1.576 110.420 108.800 0.072 0.000 2.141 615 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 615 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 615 G C 0.036 174.983 174.900 0.078 0.000 0.982 615 G CA -0.080 45.062 45.100 0.070 0.000 0.662 615 G HN 0.335 nan 8.290 nan 0.000 0.527 616 K N 1.009 121.468 120.400 0.099 0.000 2.201 616 K HA 0.532 4.852 4.320 0.000 0.000 0.278 616 K C -2.677 174.029 176.600 0.177 0.000 1.027 616 K CA -2.032 54.319 56.287 0.107 0.000 0.909 616 K CB 1.577 34.129 32.500 0.087 0.000 1.062 616 K HN 0.051 nan 8.250 nan 0.000 0.465 617 P HA 0.110 nan 4.420 nan 0.000 0.275 617 P C -1.085 176.354 177.300 0.232 0.000 1.228 617 P CA -0.294 62.877 63.100 0.119 0.000 0.786 617 P CB 0.301 32.028 31.700 0.044 0.000 0.927 618 F N -1.681 118.279 119.950 0.017 0.000 2.668 618 F HA 0.645 5.172 4.527 0.000 0.000 0.309 618 F C -0.977 174.833 175.800 0.016 0.000 1.117 618 F CA -1.225 56.785 58.000 0.017 0.000 0.951 618 F CB 1.414 40.425 39.000 0.020 0.000 1.323 618 F HN 0.160 nan 8.300 nan 0.000 0.451 619 E N 1.491 121.762 120.200 0.117 0.000 2.207 619 E HA 0.685 5.035 4.350 0.000 0.000 0.270 619 E C -1.949 174.748 176.600 0.161 0.000 0.927 619 E CA -1.224 55.184 56.400 0.013 0.000 0.799 619 E CB 2.789 32.501 29.700 0.020 0.000 1.172 619 E HN 0.678 nan 8.360 nan 0.000 0.404 620 L N 1.604 122.881 121.223 0.091 0.000 2.505 620 L HA 0.343 4.683 4.340 0.000 0.000 0.266 620 L C -1.447 175.468 176.870 0.074 0.000 0.954 620 L CA -0.198 54.732 54.840 0.150 0.000 0.852 620 L CB 1.878 44.096 42.059 0.265 0.000 1.282 620 L HN 0.458 nan 8.230 nan 0.000 0.403 621 E N 3.848 124.087 120.200 0.065 0.000 2.175 621 E HA 0.778 5.128 4.350 0.000 0.000 0.278 621 E C -0.931 175.696 176.600 0.045 0.000 0.969 621 E CA -0.720 55.706 56.400 0.042 0.000 0.796 621 E CB 1.804 31.523 29.700 0.033 0.000 1.104 621 E HN 0.766 nan 8.360 nan 0.000 0.395 622 A N 3.227 126.069 122.820 0.036 0.000 2.435 622 A HA 0.591 4.911 4.320 0.000 0.000 0.304 622 A C -1.184 176.413 177.584 0.021 0.000 1.064 622 A CA -0.804 51.253 52.037 0.034 0.000 0.727 622 A CB 1.340 20.366 19.000 0.042 0.000 1.284 622 A HN 0.691 nan 8.150 nan 0.000 0.415 623 D N -0.037 120.373 120.400 0.017 0.000 2.801 623 D HA 0.738 5.378 4.640 0.000 0.000 0.277 623 D C 0.747 177.051 176.300 0.006 0.000 1.125 623 D CA 0.241 54.247 54.000 0.009 0.000 1.102 623 D CB -0.049 40.755 40.800 0.006 0.000 1.400 623 D HN 1.802 nan 8.370 nan 0.000 0.601 624 G N -0.528 108.272 108.800 -0.001 0.000 2.574 624 G HA2 -0.308 3.652 3.960 0.000 0.000 0.282 624 G HA3 -0.308 3.652 3.960 0.000 0.000 0.282 624 G C 0.847 175.742 174.900 -0.008 0.000 1.257 624 G CA 0.311 45.408 45.100 -0.005 0.000 0.956 624 G HN 0.718 nan 8.290 nan 0.000 0.560 625 L N -0.205 121.013 121.223 -0.009 0.000 2.042 625 L HA -0.027 4.313 4.340 0.000 0.000 0.210 625 L C 2.996 179.862 176.870 -0.006 0.000 1.076 625 L CA 2.258 57.090 54.840 -0.014 0.000 0.749 625 L CB -0.531 41.520 42.059 -0.014 0.000 0.893 625 L HN 0.624 nan 8.230 nan 0.000 0.432 626 L N -0.408 120.819 121.223 0.007 0.000 2.042 626 L HA -0.232 4.108 4.340 0.000 0.000 0.210 626 L C 2.675 179.559 176.870 0.023 0.000 1.076 626 L CA 1.656 56.508 54.840 0.021 0.000 0.749 626 L CB -0.465 41.614 42.059 0.033 0.000 0.893 626 L HN 0.330 nan 8.230 nan 0.000 0.432 627 A N -0.005 122.825 122.820 0.016 0.000 1.902 627 A HA -0.206 4.114 4.320 0.000 0.000 0.217 627 A C 2.088 179.678 177.584 0.011 0.000 1.181 627 A CA 1.497 53.543 52.037 0.015 0.000 0.623 627 A CB -0.567 18.438 19.000 0.008 0.000 0.818 627 A HN 0.456 nan 8.150 nan 0.000 0.443 628 I N -0.730 119.838 120.570 -0.002 0.000 2.179 628 I HA -0.325 3.845 4.170 0.000 0.000 0.242 628 I C 2.546 178.674 176.117 0.018 0.000 1.088 628 I CA 1.126 62.422 61.300 -0.008 0.000 1.357 628 I CB -0.432 37.548 38.000 -0.033 0.000 1.051 628 I HN 0.388 nan 8.210 nan 0.000 0.409 629 C N 0.737 120.041 119.300 0.006 0.000 2.413 629 C HA -0.177 4.283 4.460 0.000 0.000 0.276 629 C C 2.730 177.763 174.990 0.072 0.000 1.236 629 C CA 0.725 59.751 59.018 0.012 0.000 1.735 629 C CB -0.827 26.908 27.740 -0.008 0.000 2.031 629 C HN 0.426 nan 8.230 nan 0.000 0.474 630 I N 0.362 120.968 120.570 0.059 0.000 2.163 630 I HA -0.319 3.851 4.170 0.000 0.000 0.243 630 I C 2.714 178.876 176.117 0.076 0.000 1.085 630 I CA 1.734 63.075 61.300 0.067 0.000 1.347 630 I CB -0.610 37.421 38.000 0.052 0.000 1.044 630 I HN 0.509 nan 8.210 nan 0.000 0.408 631 Q N -0.540 119.298 119.800 0.063 0.000 2.050 631 Q HA -0.283 4.057 4.340 0.000 0.000 0.202 631 Q C 2.144 178.191 176.000 0.078 0.000 0.980 631 Q CA 1.963 57.797 55.803 0.052 0.000 0.840 631 Q CB -0.374 28.376 28.738 0.020 0.000 0.898 631 Q HN 0.599 nan 8.270 nan 0.000 0.424 632 H N 0.542 119.610 119.070 -0.004 0.000 2.319 632 H HA -0.148 4.408 4.556 0.000 0.000 0.297 632 H C 1.791 177.136 175.328 0.028 0.000 1.097 632 H CA 1.678 57.727 56.048 0.001 0.000 1.285 632 H CB 0.375 30.145 29.762 0.014 0.000 1.368 632 H HN 0.127 nan 8.280 nan 0.000 0.495 633 E N 0.249 120.633 120.200 0.306 0.000 2.107 633 E HA -0.114 4.236 4.350 0.000 0.000 0.191 633 E C 2.365 179.072 176.600 0.177 0.000 0.982 633 E CA 0.936 57.526 56.400 0.318 0.000 0.809 633 E CB -0.174 29.657 29.700 0.218 0.000 0.756 633 E HN 0.660 nan 8.360 nan 0.000 0.459 634 M N 0.770 120.431 119.600 0.102 0.000 2.213 634 M HA -0.155 4.326 4.480 0.000 0.000 0.263 634 M C 1.526 177.851 176.300 0.041 0.000 1.062 634 M CA 1.093 56.431 55.300 0.064 0.000 1.105 634 M CB -0.239 32.386 32.600 0.043 0.000 1.385 634 M HN -0.103 nan 8.290 nan 0.000 0.417 635 D N -0.192 120.208 120.400 -0.001 0.000 2.104 635 D HA -0.169 4.471 4.640 0.000 0.000 0.194 635 D C 1.945 178.203 176.300 -0.070 0.000 0.994 635 D CA 1.204 55.171 54.000 -0.055 0.000 0.830 635 D CB -0.393 40.336 40.800 -0.119 0.000 0.959 635 D HN 0.360 nan 8.370 nan 0.000 0.452 636 H N 0.143 119.207 119.070 -0.010 0.000 2.353 636 H HA -0.092 4.464 4.556 0.000 0.000 0.298 636 H C 2.247 177.588 175.328 0.021 0.000 1.103 636 H CA 0.818 56.868 56.048 0.003 0.000 1.293 636 H CB -0.403 29.373 29.762 0.023 0.000 1.372 636 H HN 0.230 nan 8.280 nan 0.000 0.501 637 L N 0.923 122.235 121.223 0.148 0.000 2.362 637 L HA -0.072 4.268 4.340 0.000 0.000 0.219 637 L C 1.835 178.747 176.870 0.069 0.000 1.134 637 L CA 0.582 55.481 54.840 0.098 0.000 0.807 637 L CB -0.066 42.034 42.059 0.069 0.000 0.927 637 L HN 0.122 nan 8.230 nan 0.000 0.447 638 V N -4.091 115.852 119.914 0.048 0.000 3.214 638 V HA 0.545 4.665 4.120 0.000 0.000 0.330 638 V C 1.140 177.241 176.094 0.011 0.000 1.403 638 V CA 0.143 62.457 62.300 0.023 0.000 1.143 638 V CB -0.209 31.619 31.823 0.008 0.000 1.098 638 V HN 0.392 nan 8.190 nan 0.000 0.463 639 G N 0.454 109.273 108.800 0.032 0.000 2.137 639 G HA2 -0.245 3.715 3.960 0.000 0.000 0.237 639 G HA3 -0.245 3.715 3.960 0.000 0.000 0.237 639 G C 0.040 174.928 174.900 -0.020 0.000 1.002 639 G CA 0.442 45.555 45.100 0.021 0.000 0.702 639 G HN 0.615 nan 8.290 nan 0.000 0.515 640 K N -0.432 119.936 120.400 -0.052 0.000 2.164 640 K HA 0.786 5.106 4.320 0.000 0.000 0.258 640 K C 0.183 176.668 176.600 -0.190 0.000 0.951 640 K CA -0.628 55.591 56.287 -0.114 0.000 0.844 640 K CB 1.381 33.819 32.500 -0.104 0.000 1.099 640 K HN 0.182 nan 8.250 nan 0.000 0.435 641 L N 2.606 123.723 121.223 -0.177 0.000 2.333 641 L HA 0.387 4.727 4.340 0.000 0.000 0.263 641 L C 0.952 177.772 176.870 -0.084 0.000 1.014 641 L CA -0.819 53.890 54.840 -0.218 0.000 0.820 641 L CB 1.017 42.961 42.059 -0.191 0.000 1.352 641 L HN 0.691 nan 8.230 nan 0.000 0.421 642 F N 0.407 120.328 119.950 -0.049 0.000 2.293 642 F HA -0.112 4.415 4.527 0.000 0.000 0.300 642 F C 2.033 177.947 175.800 0.189 0.000 1.086 642 F CA 0.895 58.970 58.000 0.125 0.000 1.375 642 F CB -0.609 38.434 39.000 0.071 0.000 1.045 642 F HN 0.499 nan 8.300 nan 0.000 0.516 643 M N -0.334 119.082 119.600 -0.308 0.000 2.460 643 M HA -0.029 4.451 4.480 0.000 0.000 0.263 643 M C 0.667 176.942 176.300 -0.042 0.000 1.071 643 M CA 1.603 56.804 55.300 -0.165 0.000 1.096 643 M CB -0.830 31.567 32.600 -0.339 0.000 1.408 643 M HN -0.056 nan 8.290 nan 0.000 0.463 644 D N 0.715 121.063 120.400 -0.086 0.000 2.264 644 D HA -0.100 4.540 4.640 0.000 0.000 0.208 644 D C 1.255 177.413 176.300 -0.237 0.000 0.966 644 D CA 1.317 55.198 54.000 -0.198 0.000 0.864 644 D CB -0.382 40.221 40.800 -0.329 0.000 0.933 644 D HN 0.588 nan 8.370 nan 0.000 0.499 645 Y N 0.100 120.407 120.300 0.011 0.000 2.511 645 Y HA 0.169 4.719 4.550 0.000 0.000 0.279 645 Y C 1.156 177.075 175.900 0.032 0.000 1.157 645 Y CA 0.028 58.144 58.100 0.026 0.000 1.300 645 Y CB 0.154 38.643 38.460 0.049 0.000 1.052 645 Y HN -0.144 nan 8.280 nan 0.000 0.529 646 L N -0.919 120.390 121.223 0.143 0.000 2.376 646 L HA 0.398 4.738 4.340 0.000 0.000 0.267 646 L C 0.681 177.581 176.870 0.051 0.000 1.035 646 L CA -1.274 53.631 54.840 0.109 0.000 0.800 646 L CB 0.926 43.057 42.059 0.120 0.000 1.290 646 L HN -0.087 nan 8.230 nan 0.000 0.462 647 S N -0.590 115.136 115.700 0.044 0.000 2.593 647 S HA 0.180 4.650 4.470 0.000 0.000 0.269 647 S C -1.987 172.620 174.600 0.012 0.000 1.334 647 S CA -0.921 57.294 58.200 0.024 0.000 1.015 647 S CB 0.923 64.138 63.200 0.024 0.000 0.912 647 S HN 0.388 nan 8.310 nan 0.000 0.541 648 P HA -0.114 nan 4.420 nan 0.000 0.216 648 P C 1.640 178.939 177.300 -0.001 0.000 1.150 648 P CA 0.621 63.717 63.100 -0.006 0.000 0.843 648 P CB -0.061 31.634 31.700 -0.008 0.000 0.787 649 L N -0.212 121.014 121.223 0.005 0.000 2.017 649 L HA -0.119 4.221 4.340 0.000 0.000 0.208 649 L C 2.057 178.934 176.870 0.012 0.000 1.073 649 L CA 2.093 56.938 54.840 0.007 0.000 0.745 649 L CB -1.086 40.979 42.059 0.010 0.000 0.894 649 L HN -0.254 nan 8.230 nan 0.000 0.432 650 K N -0.689 119.723 120.400 0.019 0.000 2.057 650 K HA -0.149 4.171 4.320 0.000 0.000 0.207 650 K C 2.171 178.783 176.600 0.020 0.000 1.049 650 K CA 1.806 58.110 56.287 0.029 0.000 0.931 650 K CB -0.182 32.346 32.500 0.047 0.000 0.714 650 K HN 0.503 nan 8.250 nan 0.000 0.440 651 Q N -0.069 119.735 119.800 0.006 0.000 2.181 651 Q HA -0.249 4.091 4.340 0.000 0.000 0.205 651 Q C 2.112 178.100 176.000 -0.020 0.000 0.980 651 Q CA 1.451 57.244 55.803 -0.018 0.000 0.862 651 Q CB -0.031 28.690 28.738 -0.029 0.000 0.905 651 Q HN 0.221 nan 8.270 nan 0.000 0.429 652 Q N 0.945 120.739 119.800 -0.009 0.000 2.096 652 Q HA -0.067 4.273 4.340 0.000 0.000 0.197 652 Q C 1.725 177.724 176.000 -0.002 0.000 0.964 652 Q CA 1.355 57.153 55.803 -0.008 0.000 0.838 652 Q CB 0.129 28.864 28.738 -0.004 0.000 0.906 652 Q HN 0.207 nan 8.270 nan 0.000 0.444 653 R N -0.349 120.154 120.500 0.005 0.000 2.096 653 R HA -0.043 4.298 4.340 0.000 0.000 0.235 653 R C 2.271 178.578 176.300 0.011 0.000 1.127 653 R CA 1.485 57.592 56.100 0.011 0.000 0.968 653 R CB -0.336 29.975 30.300 0.018 0.000 0.861 653 R HN 0.330 nan 8.270 nan 0.000 0.440 654 I N 0.306 120.881 120.570 0.008 0.000 2.202 654 I HA -0.254 3.916 4.170 0.000 0.000 0.242 654 I C 2.527 178.635 176.117 -0.015 0.000 1.091 654 I CA 1.209 62.510 61.300 0.001 0.000 1.368 654 I CB -0.237 37.754 38.000 -0.016 0.000 1.058 654 I HN 0.131 nan 8.210 nan 0.000 0.410 655 R N 0.479 120.965 120.500 -0.024 0.000 2.094 655 R HA -0.255 4.085 4.340 0.000 0.000 0.239 655 R C 2.334 178.631 176.300 -0.006 0.000 1.137 655 R CA 1.898 57.986 56.100 -0.021 0.000 0.943 655 R CB -0.398 29.889 30.300 -0.021 0.000 0.850 655 R HN 0.497 nan 8.270 nan 0.000 0.433 656 Q N 0.003 119.802 119.800 -0.002 0.000 2.124 656 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 656 Q C 2.055 178.059 176.000 0.008 0.000 0.977 656 Q CA 1.243 57.048 55.803 0.004 0.000 0.850 656 Q CB -0.014 28.727 28.738 0.005 0.000 0.901 656 Q HN 0.057 nan 8.270 nan 0.000 0.429 657 K N 0.085 120.490 120.400 0.008 0.000 2.097 657 K HA -0.116 4.204 4.320 0.000 0.000 0.206 657 K C 1.843 178.449 176.600 0.010 0.000 1.049 657 K CA 0.902 57.196 56.287 0.012 0.000 0.933 657 K CB -0.166 32.344 32.500 0.016 0.000 0.717 657 K HN 0.009 nan 8.250 nan 0.000 0.442 658 V N 0.839 120.755 119.914 0.003 0.000 2.379 658 V HA -0.170 3.950 4.120 0.000 0.000 0.245 658 V C 1.791 177.900 176.094 0.026 0.000 1.044 658 V CA 1.635 63.935 62.300 0.000 0.000 1.036 658 V CB -0.345 31.466 31.823 -0.020 0.000 0.664 658 V HN 0.349 nan 8.190 nan 0.000 0.453 659 E N 0.200 120.415 120.200 0.024 0.000 2.153 659 E HA -0.281 4.069 4.350 0.000 0.000 0.194 659 E C 2.164 178.782 176.600 0.029 0.000 0.988 659 E CA 1.351 57.769 56.400 0.030 0.000 0.811 659 E CB -0.081 29.630 29.700 0.020 0.000 0.746 659 E HN 0.562 nan 8.360 nan 0.000 0.466 660 K N 1.205 121.619 120.400 0.023 0.000 2.031 660 K HA -0.076 4.244 4.320 0.000 0.000 0.205 660 K C 2.142 178.758 176.600 0.028 0.000 1.049 660 K CA 0.546 56.846 56.287 0.022 0.000 0.939 660 K CB -0.036 32.475 32.500 0.017 0.000 0.717 660 K HN 0.025 nan 8.250 nan 0.000 0.438 661 L N 1.193 122.434 121.223 0.030 0.000 2.021 661 L HA -0.264 4.076 4.340 0.000 0.000 0.215 661 L C 1.639 178.541 176.870 0.054 0.000 1.074 661 L CA 1.642 56.504 54.840 0.037 0.000 0.760 661 L CB -0.478 41.599 42.059 0.030 0.000 0.889 661 L HN 0.351 nan 8.230 nan 0.000 0.433 662 D N -1.073 119.367 120.400 0.068 0.000 2.317 662 D HA -0.077 4.563 4.640 0.000 0.000 0.211 662 D C 2.242 178.570 176.300 0.047 0.000 0.966 662 D CA 0.512 54.560 54.000 0.080 0.000 0.876 662 D CB 0.053 40.920 40.800 0.111 0.000 0.927 662 D HN 0.186 nan 8.370 nan 0.000 0.519 663 R N -0.026 120.495 120.500 0.036 0.000 2.062 663 R HA -0.047 4.293 4.340 0.000 0.000 0.231 663 R C 1.982 178.295 176.300 0.023 0.000 1.136 663 R CA 0.648 56.762 56.100 0.025 0.000 0.948 663 R CB -0.074 30.238 30.300 0.020 0.000 0.845 663 R HN 0.114 nan 8.270 nan 0.000 0.430 664 L N 1.034 122.272 121.223 0.025 0.000 1.994 664 L HA -0.171 4.170 4.340 0.000 0.000 0.208 664 L C 2.296 179.180 176.870 0.023 0.000 1.071 664 L CA 1.739 56.592 54.840 0.022 0.000 0.745 664 L CB -1.147 40.925 42.059 0.022 0.000 0.892 664 L HN 0.135 nan 8.230 nan 0.000 0.431 665 K N 0.186 120.605 120.400 0.031 0.000 2.144 665 K HA -0.192 4.128 4.320 0.000 0.000 0.209 665 K C 1.253 177.867 176.600 0.023 0.000 1.047 665 K CA 1.739 58.046 56.287 0.032 0.000 0.927 665 K CB -0.111 32.417 32.500 0.048 0.000 0.716 665 K HN 0.307 nan 8.250 nan 0.000 0.454 666 A N 1.347 124.179 122.820 0.020 0.000 2.988 666 A HA 0.144 4.464 4.320 0.000 0.000 0.288 666 A C -0.358 177.232 177.584 0.011 0.000 1.385 666 A CA -0.558 51.487 52.037 0.012 0.000 1.001 666 A CB -0.429 18.577 19.000 0.010 0.000 1.071 666 A HN 0.355 nan 8.150 nan 0.000 0.608 667 R N 0.176 120.684 120.500 0.012 0.000 2.522 667 R HA 0.507 4.847 4.340 0.000 0.000 0.284 667 R C 0.049 176.354 176.300 0.008 0.000 1.032 667 R CA 0.807 56.913 56.100 0.010 0.000 1.049 667 R CB 0.091 30.398 30.300 0.011 0.000 0.956 667 R HN 0.266 nan 8.270 nan 0.000 0.422 668 A N 0.000 122.824 122.820 0.007 0.000 2.254 668 A HA 0.000 4.320 4.320 0.000 0.000 0.244 668 A CA 0.000 52.040 52.037 0.005 0.000 0.836 668 A CB 0.000 19.003 19.000 0.004 0.000 0.831 668 A HN 0.000 nan 8.150 nan 0.000 0.486