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 1bs5_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 0.000 174.620 174.600 0.034 0.000 1.055 501 S CA 0.000 58.218 58.200 0.031 0.000 1.107 501 S CB 0.000 63.212 63.200 0.020 0.000 0.593 502 V N 3.388 123.320 119.914 0.031 0.000 2.461 502 V HA 0.403 4.523 4.120 0.000 0.000 0.275 502 V C -0.021 176.081 176.094 0.013 0.000 1.047 502 V CA -0.299 62.018 62.300 0.029 0.000 0.955 502 V CB 0.459 32.303 31.823 0.034 0.000 0.988 502 V HN 0.685 nan 8.190 nan 0.000 0.471 503 L N 3.745 124.970 121.223 0.004 0.000 2.352 503 L HA 0.515 4.855 4.340 0.000 0.000 0.269 503 L C 0.279 177.143 176.870 -0.009 0.000 1.034 503 L CA -0.463 54.371 54.840 -0.009 0.000 0.806 503 L CB 1.064 43.109 42.059 -0.024 0.000 1.244 503 L HN 0.585 nan 8.230 nan 0.000 0.447 504 Q N 0.941 120.731 119.800 -0.017 0.000 2.286 504 Q HA 0.322 4.662 4.340 0.000 0.000 0.257 504 Q C -1.220 174.768 176.000 -0.020 0.000 0.941 504 Q CA -0.493 55.298 55.803 -0.020 0.000 0.912 504 Q CB 1.519 30.236 28.738 -0.035 0.000 1.192 504 Q HN 0.423 nan 8.270 nan 0.000 0.410 505 V N 5.850 125.766 119.914 0.004 0.000 2.407 505 V HA 0.244 4.364 4.120 0.000 0.000 0.278 505 V C 0.301 176.430 176.094 0.058 0.000 1.037 505 V CA -0.499 61.825 62.300 0.040 0.000 0.900 505 V CB 1.087 32.968 31.823 0.097 0.000 0.983 505 V HN 0.728 nan 8.190 nan 0.000 0.459 506 L N 5.395 126.653 121.223 0.058 0.000 2.436 506 L HA 0.465 4.805 4.340 0.000 0.000 0.265 506 L C 0.172 177.200 176.870 0.264 0.000 1.168 506 L CA -0.234 54.642 54.840 0.060 0.000 0.815 506 L CB 0.170 42.253 42.059 0.041 0.000 1.109 506 L HN 0.661 nan 8.230 nan 0.000 0.462 507 H N 1.114 120.183 119.070 -0.002 0.000 2.771 507 H HA 0.467 5.023 4.556 0.000 0.000 0.367 507 H C -0.309 175.014 175.328 -0.007 0.000 1.172 507 H CA -1.225 54.822 56.048 -0.001 0.000 1.186 507 H CB 2.362 32.125 29.762 0.002 0.000 1.790 507 H HN 0.527 nan 8.280 nan 0.000 0.556 508 I N 0.497 121.132 120.570 0.108 0.000 2.692 508 I HA 0.131 4.301 4.170 0.000 0.000 0.284 508 I C -1.996 174.151 176.117 0.051 0.000 1.159 508 I CA -1.652 59.672 61.300 0.041 0.000 1.423 508 I CB 0.530 38.520 38.000 -0.018 0.000 1.380 508 I HN 0.442 nan 8.210 nan 0.000 0.580 509 P HA 0.114 nan 4.420 nan 0.000 0.248 509 P C -0.400 176.905 177.300 0.008 0.000 1.708 509 P CA -0.136 62.968 63.100 0.007 0.000 1.062 509 P CB -0.087 31.611 31.700 -0.003 0.000 1.562 510 D N 1.656 122.069 120.400 0.021 0.000 2.531 510 D HA -0.072 4.568 4.640 0.000 0.000 0.239 510 D C 0.978 177.285 176.300 0.011 0.000 1.144 510 D CA 0.544 54.554 54.000 0.016 0.000 0.869 510 D CB 0.917 41.733 40.800 0.026 0.000 1.160 510 D HN 0.259 nan 8.370 nan 0.000 0.484 511 E N 3.153 123.353 120.200 -0.000 0.000 2.482 511 E HA -0.093 4.257 4.350 0.000 0.000 0.196 511 E C 1.471 178.061 176.600 -0.015 0.000 1.047 511 E CA 0.197 56.589 56.400 -0.012 0.000 0.869 511 E CB 0.337 30.025 29.700 -0.022 0.000 0.836 511 E HN 0.393 nan 8.360 nan 0.000 0.520 512 R N 0.265 120.769 120.500 0.007 0.000 2.193 512 R HA 0.002 4.342 4.340 0.000 0.000 0.213 512 R C 1.513 177.858 176.300 0.076 0.000 1.055 512 R CA 0.175 56.285 56.100 0.016 0.000 0.995 512 R CB 0.066 30.418 30.300 0.086 0.000 0.893 512 R HN 0.057 nan 8.270 nan 0.000 0.459 513 L N 0.715 121.980 121.223 0.069 0.000 2.549 513 L HA -0.095 4.245 4.340 0.000 0.000 0.229 513 L C 1.207 178.115 176.870 0.064 0.000 1.158 513 L CA 1.503 56.394 54.840 0.086 0.000 0.842 513 L CB -0.248 41.851 42.059 0.067 0.000 0.952 513 L HN 0.015 nan 8.230 nan 0.000 0.452 514 R N -0.587 119.922 120.500 0.016 0.000 2.546 514 R HA 0.227 4.567 4.340 0.000 0.000 0.320 514 R C 0.083 176.363 176.300 -0.034 0.000 1.021 514 R CA -0.061 56.033 56.100 -0.011 0.000 1.088 514 R CB 0.047 30.330 30.300 -0.029 0.000 1.278 514 R HN 0.253 nan 8.270 nan 0.000 0.557 515 K N 0.730 121.100 120.400 -0.050 0.000 2.130 515 K HA 0.344 4.664 4.320 0.000 0.000 0.268 515 K C -0.300 176.291 176.600 -0.016 0.000 0.983 515 K CA -0.585 55.630 56.287 -0.120 0.000 0.893 515 K CB 2.489 34.730 32.500 -0.431 0.000 1.066 515 K HN -0.254 nan 8.250 nan 0.000 0.450 516 V N 3.052 122.953 119.914 -0.022 0.000 2.408 516 V HA 0.154 4.274 4.120 0.000 0.000 0.267 516 V C 0.333 176.455 176.094 0.047 0.000 1.047 516 V CA -0.509 61.803 62.300 0.019 0.000 0.937 516 V CB 0.853 32.676 31.823 0.001 0.000 0.999 516 V HN 0.905 nan 8.190 nan 0.000 0.472 517 A N 7.138 130.009 122.820 0.086 0.000 2.425 517 A HA 0.413 4.733 4.320 0.000 0.000 0.242 517 A C 0.413 178.033 177.584 0.060 0.000 1.077 517 A CA -0.331 51.767 52.037 0.103 0.000 0.781 517 A CB 0.264 19.318 19.000 0.089 0.000 1.020 517 A HN 0.727 nan 8.150 nan 0.000 0.494 518 K N 1.742 122.177 120.400 0.058 0.000 2.118 518 K HA 0.377 4.697 4.320 0.000 0.000 0.264 518 K C -2.661 173.954 176.600 0.026 0.000 1.000 518 K CA -1.795 54.513 56.287 0.034 0.000 0.929 518 K CB 0.694 33.214 32.500 0.033 0.000 1.021 518 K HN 0.466 nan 8.250 nan 0.000 0.463 519 P HA 0.037 nan 4.420 nan 0.000 0.271 519 P C -0.064 177.242 177.300 0.011 0.000 1.218 519 P CA -0.325 62.781 63.100 0.011 0.000 0.780 519 P CB 0.495 32.199 31.700 0.006 0.000 0.901 520 V N 3.394 123.313 119.914 0.009 0.000 2.521 520 V HA -0.044 4.076 4.120 0.000 0.000 0.286 520 V C 2.012 178.112 176.094 0.010 0.000 1.034 520 V CA 0.586 62.891 62.300 0.009 0.000 1.045 520 V CB 0.126 31.955 31.823 0.010 0.000 0.974 520 V HN 0.704 nan 8.190 nan 0.000 0.480 521 E N 3.559 123.765 120.200 0.010 0.000 2.112 521 E HA -0.023 4.327 4.350 0.000 0.000 0.190 521 E C 0.731 177.338 176.600 0.010 0.000 0.979 521 E CA 0.679 57.084 56.400 0.009 0.000 0.814 521 E CB 0.433 30.139 29.700 0.009 0.000 0.762 521 E HN 0.806 nan 8.360 nan 0.000 0.460 522 E N -0.514 119.693 120.200 0.012 0.000 2.354 522 E HA 0.155 4.505 4.350 0.000 0.000 0.283 522 E C -1.607 175.003 176.600 0.017 0.000 0.938 522 E CA -0.454 55.954 56.400 0.014 0.000 0.777 522 E CB 2.025 31.732 29.700 0.013 0.000 1.222 522 E HN -0.097 nan 8.360 nan 0.000 0.423 523 V N 5.423 125.350 119.914 0.022 0.000 2.276 523 V HA 0.145 4.265 4.120 0.000 0.000 0.249 523 V C 0.024 176.133 176.094 0.025 0.000 1.160 523 V CA -0.224 62.091 62.300 0.026 0.000 1.042 523 V CB -1.051 30.794 31.823 0.036 0.000 1.224 523 V HN 0.552 nan 8.190 nan 0.000 0.496 524 N N 3.906 122.619 118.700 0.021 0.000 2.938 524 N HA 0.607 5.347 4.740 0.000 0.000 0.335 524 N C 1.054 176.577 175.510 0.020 0.000 1.358 524 N CA -0.236 52.826 53.050 0.020 0.000 0.812 524 N CB 0.809 39.305 38.487 0.016 0.000 1.233 524 N HN 0.182 nan 8.380 nan 0.000 0.593 525 A N -1.116 121.715 122.820 0.018 0.000 2.066 525 A HA -0.090 4.230 4.320 0.000 0.000 0.218 525 A C 1.849 179.443 177.584 0.018 0.000 1.157 525 A CA 1.044 53.093 52.037 0.019 0.000 0.670 525 A CB -0.950 18.060 19.000 0.017 0.000 0.804 525 A HN 0.801 nan 8.150 nan 0.000 0.453 526 E N 0.057 120.265 120.200 0.014 0.000 2.051 526 E HA -0.179 4.171 4.350 0.000 0.000 0.192 526 E C 1.677 178.283 176.600 0.010 0.000 0.991 526 E CA 1.323 57.729 56.400 0.011 0.000 0.799 526 E CB -0.117 29.588 29.700 0.008 0.000 0.748 526 E HN 0.474 nan 8.360 nan 0.000 0.449 527 I N 1.263 121.841 120.570 0.012 0.000 2.315 527 I HA -0.239 3.931 4.170 0.000 0.000 0.248 527 I C 2.317 178.445 176.117 0.019 0.000 1.117 527 I CA 1.374 62.681 61.300 0.012 0.000 1.404 527 I CB -1.142 36.867 38.000 0.016 0.000 1.071 527 I HN 0.231 nan 8.210 nan 0.000 0.419 528 Q N -0.306 119.511 119.800 0.029 0.000 2.369 528 Q HA -0.120 4.221 4.340 0.000 0.000 0.206 528 Q C 2.289 178.317 176.000 0.047 0.000 0.963 528 Q CA 0.602 56.431 55.803 0.044 0.000 0.894 528 Q CB 0.038 28.803 28.738 0.045 0.000 0.965 528 Q HN 0.403 nan 8.270 nan 0.000 0.475 529 R N 0.656 121.176 120.500 0.032 0.000 2.100 529 R HA -0.005 4.335 4.340 0.000 0.000 0.220 529 R C 2.019 178.332 176.300 0.023 0.000 1.091 529 R CA 0.494 56.613 56.100 0.032 0.000 0.986 529 R CB 0.028 30.341 30.300 0.022 0.000 0.888 529 R HN 0.211 nan 8.270 nan 0.000 0.444 530 I N 0.599 121.173 120.570 0.006 0.000 2.151 530 I HA -0.314 3.856 4.170 0.000 0.000 0.243 530 I C 2.245 178.346 176.117 -0.027 0.000 1.080 530 I CA 1.304 62.595 61.300 -0.016 0.000 1.339 530 I CB -0.244 37.738 38.000 -0.029 0.000 1.039 530 I HN 0.029 nan 8.210 nan 0.000 0.409 531 V N 0.713 120.621 119.914 -0.010 0.000 2.287 531 V HA -0.313 3.807 4.120 0.000 0.000 0.248 531 V C 2.088 178.216 176.094 0.058 0.000 1.053 531 V CA 2.103 64.385 62.300 -0.029 0.000 1.027 531 V CB -0.657 31.194 31.823 0.047 0.000 0.646 531 V HN 0.406 nan 8.190 nan 0.000 0.447 532 D N -0.068 120.412 120.400 0.133 0.000 2.144 532 D HA -0.148 4.492 4.640 0.000 0.000 0.199 532 D C 1.918 178.311 176.300 0.155 0.000 0.984 532 D CA 1.333 55.451 54.000 0.197 0.000 0.834 532 D CB -0.313 40.563 40.800 0.128 0.000 0.955 532 D HN 0.440 nan 8.370 nan 0.000 0.465 533 D N -0.330 120.112 120.400 0.071 0.000 2.183 533 D HA -0.042 4.598 4.640 0.000 0.000 0.203 533 D C 2.128 178.437 176.300 0.015 0.000 0.969 533 D CA 0.469 54.496 54.000 0.045 0.000 0.842 533 D CB -0.145 40.664 40.800 0.014 0.000 0.957 533 D HN 0.271 nan 8.370 nan 0.000 0.484 534 M N -0.527 119.043 119.600 -0.051 0.000 2.175 534 M HA -0.086 4.394 4.480 0.000 0.000 0.264 534 M C 1.766 177.957 176.300 -0.182 0.000 1.063 534 M CA 0.878 56.089 55.300 -0.149 0.000 1.119 534 M CB -0.101 32.348 32.600 -0.251 0.000 1.377 534 M HN -0.087 nan 8.290 nan 0.000 0.415 535 F N 0.696 120.605 119.950 -0.069 0.000 2.113 535 F HA -0.178 4.349 4.527 0.000 0.000 0.297 535 F C 2.488 178.270 175.800 -0.031 0.000 1.103 535 F CA 1.599 59.521 58.000 -0.130 0.000 1.248 535 F CB -0.716 38.288 39.000 0.007 0.000 0.999 535 F HN 0.188 nan 8.300 nan 0.000 0.475 536 E N -0.528 119.838 120.200 0.278 0.000 2.118 536 E HA -0.186 4.164 4.350 0.000 0.000 0.195 536 E C 1.997 178.689 176.600 0.154 0.000 0.992 536 E CA 1.831 58.371 56.400 0.233 0.000 0.804 536 E CB -0.029 29.762 29.700 0.153 0.000 0.741 536 E HN 0.304 nan 8.360 nan 0.000 0.458 537 T N 0.742 115.341 114.554 0.075 0.000 2.770 537 T HA -0.142 4.208 4.350 0.000 0.000 0.263 537 T C 1.789 176.502 174.700 0.021 0.000 1.039 537 T CA 1.211 63.332 62.100 0.036 0.000 1.142 537 T CB -0.175 68.690 68.868 -0.005 0.000 0.868 537 T HN 0.223 nan 8.240 nan 0.000 0.435 538 M N 0.002 119.576 119.600 -0.044 0.000 2.086 538 M HA -0.139 4.341 4.480 0.000 0.000 0.261 538 M C 1.865 178.145 176.300 -0.033 0.000 1.067 538 M CA 1.804 57.043 55.300 -0.101 0.000 1.116 538 M CB -0.231 32.223 32.600 -0.245 0.000 1.348 538 M HN 0.243 nan 8.290 nan 0.000 0.407 539 Y N 0.062 120.416 120.300 0.089 0.000 2.242 539 Y HA -0.065 4.485 4.550 0.000 0.000 0.291 539 Y C 2.645 178.572 175.900 0.045 0.000 1.137 539 Y CA 1.269 59.409 58.100 0.067 0.000 1.181 539 Y CB -1.284 37.216 38.460 0.067 0.000 0.989 539 Y HN 0.358 nan 8.280 nan 0.000 0.527 540 A N 0.037 122.976 122.820 0.199 0.000 1.933 540 A HA -0.136 4.184 4.320 0.000 0.000 0.218 540 A C 1.937 179.575 177.584 0.090 0.000 1.175 540 A CA 1.726 53.835 52.037 0.120 0.000 0.628 540 A CB -0.314 18.742 19.000 0.093 0.000 0.814 540 A HN 0.309 nan 8.150 nan 0.000 0.444 541 E N -0.293 119.954 120.200 0.079 0.000 2.474 541 E HA 0.046 4.396 4.350 0.000 0.000 0.194 541 E C -0.476 176.160 176.600 0.060 0.000 1.041 541 E CA 0.253 56.690 56.400 0.061 0.000 0.874 541 E CB -0.138 29.590 29.700 0.048 0.000 0.914 541 E HN 0.694 nan 8.360 nan 0.000 0.498 542 E N 0.094 120.343 120.200 0.081 0.000 2.257 542 E HA -0.147 4.203 4.350 0.000 0.000 0.217 542 E C 0.203 176.835 176.600 0.052 0.000 1.248 542 E CA 0.466 56.917 56.400 0.084 0.000 0.691 542 E CB -1.582 28.159 29.700 0.068 0.000 1.185 542 E HN 0.264 nan 8.360 nan 0.000 0.377 543 G N 0.269 109.087 108.800 0.029 0.000 2.552 543 G HA2 0.638 4.598 3.960 0.000 0.000 0.324 543 G HA3 0.638 4.598 3.960 0.000 0.000 0.324 543 G C 0.876 175.768 174.900 -0.014 0.000 1.217 543 G CA -0.362 44.736 45.100 -0.002 0.000 0.989 543 G HN 0.274 nan 8.290 nan 0.000 0.490 544 I N -2.570 117.980 120.570 -0.032 0.000 4.057 544 I HA 0.494 4.664 4.170 0.000 0.000 0.334 544 I C 0.654 176.740 176.117 -0.050 0.000 1.308 544 I CA -0.198 61.087 61.300 -0.026 0.000 1.125 544 I CB 0.697 38.685 38.000 -0.020 0.000 1.034 544 I HN 0.485 nan 8.210 nan 0.000 0.401 545 G N 1.660 110.415 108.800 -0.075 0.000 2.690 545 G HA2 0.668 4.628 3.960 0.000 0.000 0.293 545 G HA3 0.668 4.628 3.960 0.000 0.000 0.293 545 G C -2.155 172.702 174.900 -0.072 0.000 1.399 545 G CA -0.524 44.533 45.100 -0.073 0.000 0.890 545 G HN 0.059 nan 8.290 nan 0.000 0.485 546 L N 0.616 121.784 121.223 -0.092 0.000 2.526 546 L HA 0.818 5.158 4.340 0.000 0.000 0.263 546 L C -0.125 176.684 176.870 -0.101 0.000 0.943 546 L CA -0.408 54.370 54.840 -0.103 0.000 0.859 546 L CB 1.954 43.923 42.059 -0.150 0.000 1.313 546 L HN 1.025 nan 8.230 nan 0.000 0.406 547 A N 3.026 125.787 122.820 -0.100 0.000 2.312 547 A HA 0.765 5.085 4.320 0.000 0.000 0.328 547 A C 1.009 178.516 177.584 -0.129 0.000 1.158 547 A CA 0.059 52.052 52.037 -0.073 0.000 0.821 547 A CB 1.323 20.337 19.000 0.022 0.000 1.170 547 A HN 1.203 nan 8.150 nan 0.000 0.490 548 A N 0.980 123.737 122.820 -0.106 0.000 1.940 548 A HA -0.123 4.197 4.320 0.000 0.000 0.219 548 A C 2.256 179.726 177.584 -0.191 0.000 1.176 548 A CA 2.732 54.686 52.037 -0.138 0.000 0.631 548 A CB -1.227 17.704 19.000 -0.114 0.000 0.814 548 A HN 1.583 nan 8.150 nan 0.000 0.446 549 T N -1.527 112.936 114.554 -0.152 0.000 2.929 549 T HA -0.202 4.148 4.350 0.000 0.000 0.271 549 T C 1.752 176.372 174.700 -0.133 0.000 1.085 549 T CA 1.829 63.832 62.100 -0.162 0.000 1.125 549 T CB -0.432 68.496 68.868 0.101 0.000 0.874 549 T HN 0.647 nan 8.240 nan 0.000 0.494 550 Q N 0.420 120.117 119.800 -0.173 0.000 2.311 550 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 550 Q C 1.968 177.906 176.000 -0.103 0.000 0.954 550 Q CA 1.206 56.915 55.803 -0.157 0.000 0.885 550 Q CB 0.096 28.686 28.738 -0.248 0.000 0.963 550 Q HN 0.701 nan 8.270 nan 0.000 0.471 551 V N -2.597 117.239 119.914 -0.130 0.000 3.170 551 V HA 0.188 4.308 4.120 0.000 0.000 0.354 551 V C -0.162 175.854 176.094 -0.130 0.000 1.350 551 V CA 0.145 62.382 62.300 -0.105 0.000 1.244 551 V CB -0.040 31.725 31.823 -0.096 0.000 1.222 551 V HN 0.183 nan 8.190 nan 0.000 0.478 552 D N 0.478 120.773 120.400 -0.174 0.000 2.870 552 D HA -0.217 4.423 4.640 0.000 0.000 0.228 552 D C -0.279 175.789 176.300 -0.385 0.000 1.147 552 D CA 1.082 54.954 54.000 -0.214 0.000 0.757 552 D CB -1.388 39.392 40.800 -0.033 0.000 1.091 552 D HN 0.718 nan 8.370 nan 0.000 0.429 553 I N 1.295 121.574 120.570 -0.486 0.000 2.390 553 I HA 0.147 4.317 4.170 0.000 0.000 0.283 553 I C 0.399 176.231 176.117 -0.475 0.000 1.016 553 I CA -0.735 60.345 61.300 -0.368 0.000 1.151 553 I CB 1.360 39.250 38.000 -0.183 0.000 1.293 553 I HN -0.002 nan 8.210 nan 0.000 0.458 554 H N 6.235 125.298 119.070 -0.012 0.000 2.595 554 H HA 0.347 4.903 4.556 0.000 0.000 0.264 554 H C -0.356 174.969 175.328 -0.004 0.000 1.503 554 H CA 0.025 56.069 56.048 -0.007 0.000 1.142 554 H CB 0.066 29.825 29.762 -0.005 0.000 1.554 554 H HN 0.594 nan 8.280 nan 0.000 0.501 555 Q N 0.262 120.061 119.800 -0.001 0.000 2.445 555 Q HA 0.431 4.771 4.340 0.000 0.000 0.281 555 Q C 0.182 176.185 176.000 0.004 0.000 1.101 555 Q CA -1.074 54.737 55.803 0.013 0.000 0.833 555 Q CB 2.273 31.011 28.738 -0.000 0.000 1.416 555 Q HN 0.289 nan 8.270 nan 0.000 0.451 556 R N 1.341 121.847 120.500 0.010 0.000 3.268 556 R HA 0.296 4.636 4.340 0.000 0.000 0.217 556 R C -0.674 175.627 176.300 0.001 0.000 1.568 556 R CA 0.228 56.335 56.100 0.011 0.000 1.322 556 R CB -0.795 29.513 30.300 0.013 0.000 1.280 556 R HN 0.379 nan 8.270 nan 0.000 0.667 557 I N 2.491 123.054 120.570 -0.012 0.000 2.533 557 I HA 0.448 4.618 4.170 0.000 0.000 0.290 557 I C -0.313 175.778 176.117 -0.044 0.000 1.056 557 I CA -0.800 60.483 61.300 -0.028 0.000 1.057 557 I CB 2.169 40.140 38.000 -0.048 0.000 1.240 557 I HN 0.196 nan 8.210 nan 0.000 0.423 558 I N 6.249 126.793 120.570 -0.043 0.000 2.533 558 I HA 0.481 4.651 4.170 0.000 0.000 0.290 558 I C -0.618 175.423 176.117 -0.126 0.000 1.056 558 I CA -1.022 60.243 61.300 -0.058 0.000 1.057 558 I CB 2.327 40.333 38.000 0.009 0.000 1.240 558 I HN 0.291 nan 8.210 nan 0.000 0.423 559 V N 4.494 124.260 119.914 -0.246 0.000 2.628 559 V HA 0.736 4.856 4.120 0.000 0.000 0.306 559 V C -0.607 175.366 176.094 -0.202 0.000 1.045 559 V CA -0.489 61.564 62.300 -0.411 0.000 0.905 559 V CB 1.984 33.095 31.823 -1.186 0.000 0.997 559 V HN 0.606 nan 8.190 nan 0.000 0.436 560 I N 2.755 123.310 120.570 -0.025 0.000 2.686 560 I HA 0.585 4.755 4.170 0.000 0.000 0.295 560 I C -1.524 174.680 176.117 0.146 0.000 1.114 560 I CA -0.245 61.081 61.300 0.042 0.000 1.038 560 I CB 2.454 40.486 38.000 0.053 0.000 1.238 560 I HN 0.762 nan 8.210 nan 0.000 0.420 561 D N 4.602 125.057 120.400 0.091 0.000 2.386 561 D HA 0.226 4.866 4.640 0.000 0.000 0.247 561 D C 0.104 176.451 176.300 0.078 0.000 1.336 561 D CA -0.291 53.781 54.000 0.121 0.000 0.976 561 D CB 1.979 42.899 40.800 0.200 0.000 1.257 561 D HN 0.318 nan 8.370 nan 0.000 0.570 562 V N 1.596 121.544 119.914 0.057 0.000 3.649 562 V HA 0.208 4.328 4.120 0.000 0.000 0.275 562 V C 1.040 177.155 176.094 0.035 0.000 1.281 562 V CA 0.134 62.454 62.300 0.034 0.000 1.143 562 V CB -0.800 31.034 31.823 0.019 0.000 0.892 562 V HN 0.444 nan 8.190 nan 0.000 0.441 563 S N 0.499 116.228 115.700 0.048 0.000 2.600 563 S HA 0.263 4.733 4.470 0.000 0.000 0.265 563 S C 0.762 175.383 174.600 0.036 0.000 1.325 563 S CA 0.206 58.427 58.200 0.036 0.000 1.002 563 S CB 1.411 64.632 63.200 0.035 0.000 0.921 563 S HN 0.472 nan 8.310 nan 0.000 0.554 564 E N 0.773 120.985 120.200 0.021 0.000 2.170 564 E HA 0.049 4.399 4.350 0.000 0.000 0.191 564 E C 0.806 177.415 176.600 0.014 0.000 0.981 564 E CA 0.550 56.959 56.400 0.016 0.000 0.830 564 E CB -0.076 29.628 29.700 0.007 0.000 0.775 564 E HN 0.572 nan 8.360 nan 0.000 0.470 565 N N 1.140 119.845 118.700 0.008 0.000 2.276 565 N HA 0.062 4.802 4.740 0.000 0.000 0.212 565 N C -0.632 174.873 175.510 -0.008 0.000 1.127 565 N CA 0.054 53.101 53.050 -0.005 0.000 0.834 565 N CB 0.442 38.919 38.487 -0.016 0.000 1.014 565 N HN 0.007 nan 8.380 nan 0.000 0.491 566 R N 1.441 121.958 120.500 0.029 0.000 3.251 566 R HA -0.156 4.184 4.340 0.000 0.000 0.249 566 R C -0.577 175.726 176.300 0.005 0.000 0.949 566 R CA 0.945 57.089 56.100 0.073 0.000 0.645 566 R CB -2.150 28.182 30.300 0.053 0.000 1.065 566 R HN 0.480 nan 8.270 nan 0.000 0.452 567 D N -1.666 118.745 120.400 0.018 0.000 2.672 567 D HA 0.116 4.756 4.640 0.000 0.000 0.287 567 D C -0.475 175.818 176.300 -0.011 0.000 1.559 567 D CA -0.362 53.618 54.000 -0.033 0.000 0.796 567 D CB 0.354 41.117 40.800 -0.063 0.000 1.181 567 D HN 0.267 nan 8.370 nan 0.000 0.458 568 E N 0.579 120.800 120.200 0.034 0.000 2.182 568 E HA 0.438 4.788 4.350 0.000 0.000 0.258 568 E C -0.845 175.780 176.600 0.042 0.000 0.879 568 E CA -0.488 55.923 56.400 0.017 0.000 0.754 568 E CB 1.601 31.312 29.700 0.018 0.000 1.162 568 E HN 0.002 nan 8.360 nan 0.000 0.419 569 R N 2.456 122.943 120.500 -0.021 0.000 2.265 569 R HA 0.466 4.806 4.340 0.000 0.000 0.319 569 R C -0.951 175.413 176.300 0.106 0.000 1.006 569 R CA -0.779 55.310 56.100 -0.019 0.000 0.880 569 R CB 0.777 30.798 30.300 -0.465 0.000 1.077 569 R HN 0.278 nan 8.270 nan 0.000 0.454 570 L N 3.598 124.970 121.223 0.248 0.000 2.356 570 L HA 0.478 4.818 4.340 0.000 0.000 0.277 570 L C -1.296 175.715 176.870 0.235 0.000 0.996 570 L CA -0.624 54.316 54.840 0.167 0.000 0.822 570 L CB 2.061 44.187 42.059 0.110 0.000 1.256 570 L HN 0.331 nan 8.230 nan 0.000 0.413 571 V N 6.403 126.431 119.914 0.190 0.000 2.417 571 V HA 0.472 4.592 4.120 0.000 0.000 0.291 571 V C -0.234 176.013 176.094 0.255 0.000 1.024 571 V CA -0.513 61.892 62.300 0.174 0.000 0.861 571 V CB 1.508 33.439 31.823 0.180 0.000 0.985 571 V HN 0.605 nan 8.190 nan 0.000 0.436 572 L N 6.402 127.737 121.223 0.186 0.000 2.294 572 L HA 0.622 4.962 4.340 0.000 0.000 0.283 572 L C -0.660 176.263 176.870 0.088 0.000 1.015 572 L CA -0.260 54.692 54.840 0.186 0.000 0.831 572 L CB 1.464 43.597 42.059 0.124 0.000 1.217 572 L HN 0.471 nan 8.230 nan 0.000 0.420 573 I N 3.804 124.426 120.570 0.086 0.000 2.404 573 I HA 0.304 4.474 4.170 0.000 0.000 0.293 573 I C -0.052 176.067 176.117 0.003 0.000 0.992 573 I CA -0.552 60.771 61.300 0.039 0.000 1.149 573 I CB 1.427 39.458 38.000 0.053 0.000 1.315 573 I HN 0.628 nan 8.210 nan 0.000 0.446 574 N N 4.087 122.785 118.700 -0.003 0.000 2.714 574 N HA -0.120 4.620 4.740 0.000 0.000 0.253 574 N C -2.379 173.105 175.510 -0.043 0.000 1.024 574 N CA 0.225 53.265 53.050 -0.017 0.000 0.726 574 N CB -1.223 37.254 38.487 -0.016 0.000 0.908 574 N HN 0.376 nan 8.380 nan 0.000 0.542 575 P HA 0.127 nan 4.420 nan 0.000 0.269 575 P C -0.246 177.026 177.300 -0.048 0.000 1.209 575 P CA 0.546 63.610 63.100 -0.059 0.000 0.776 575 P CB 1.016 32.703 31.700 -0.022 0.000 0.876 576 E N 1.909 122.070 120.200 -0.064 0.000 2.317 576 E HA 0.286 4.636 4.350 0.000 0.000 0.270 576 E C -1.485 175.088 176.600 -0.044 0.000 0.899 576 E CA -0.874 55.497 56.400 -0.049 0.000 0.814 576 E CB 1.121 30.784 29.700 -0.062 0.000 1.296 576 E HN 0.241 nan 8.360 nan 0.000 0.404 577 L N 6.303 127.512 121.223 -0.024 0.000 2.325 577 L HA 0.246 4.586 4.340 0.000 0.000 0.284 577 L C 0.055 176.916 176.870 -0.016 0.000 1.089 577 L CA 0.294 55.125 54.840 -0.016 0.000 0.836 577 L CB 0.466 42.523 42.059 -0.004 0.000 1.184 577 L HN 0.809 nan 8.230 nan 0.000 0.444 578 L N 2.998 124.210 121.223 -0.019 0.000 2.130 578 L HA 0.252 4.592 4.340 0.000 0.000 0.200 578 L C 0.389 177.254 176.870 -0.008 0.000 1.075 578 L CA 0.561 55.392 54.840 -0.015 0.000 0.768 578 L CB -0.046 42.002 42.059 -0.018 0.000 0.933 578 L HN 0.619 nan 8.230 nan 0.000 0.451 579 E N -0.556 119.641 120.200 -0.005 0.000 2.383 579 E HA 0.416 4.766 4.350 0.000 0.000 0.275 579 E C -1.243 175.357 176.600 -0.000 0.000 0.918 579 E CA -0.737 55.663 56.400 -0.002 0.000 0.764 579 E CB 2.447 32.147 29.700 -0.000 0.000 1.252 579 E HN 0.036 nan 8.360 nan 0.000 0.449 580 K N -0.577 119.823 120.400 -0.000 0.000 2.480 580 K HA 0.846 5.166 4.320 0.000 0.000 0.258 580 K C -1.171 175.428 176.600 -0.002 0.000 0.990 580 K CA -0.885 55.401 56.287 -0.001 0.000 0.857 580 K CB 2.144 34.643 32.500 -0.001 0.000 1.384 580 K HN 0.527 nan 8.250 nan 0.000 0.446 581 S N -0.661 115.037 115.700 -0.003 0.000 2.567 581 S HA 0.756 5.226 4.470 0.000 0.000 0.270 581 S C -0.035 174.560 174.600 -0.007 0.000 1.152 581 S CA -0.215 57.982 58.200 -0.004 0.000 0.835 581 S CB 1.002 64.200 63.200 -0.002 0.000 1.115 581 S HN 1.723 nan 8.310 nan 0.000 0.459 582 G N 0.595 109.390 108.800 -0.008 0.000 2.760 582 G HA2 0.300 4.260 3.960 0.000 0.000 0.246 582 G HA3 0.300 4.260 3.960 0.000 0.000 0.246 582 G C -0.997 173.893 174.900 -0.017 0.000 1.359 582 G CA -0.002 45.092 45.100 -0.011 0.000 0.861 582 G HN 1.909 nan 8.290 nan 0.000 0.541 583 E N -0.901 119.287 120.200 -0.020 0.000 2.335 583 E HA 0.715 5.065 4.350 0.000 0.000 0.280 583 E C -0.277 176.304 176.600 -0.031 0.000 0.918 583 E CA -0.079 56.304 56.400 -0.028 0.000 0.765 583 E CB 1.500 31.184 29.700 -0.027 0.000 1.218 583 E HN 1.473 nan 8.360 nan 0.000 0.425 584 T N -0.693 113.836 114.554 -0.042 0.000 2.654 584 T HA 0.908 5.258 4.350 0.000 0.000 0.289 584 T C -0.017 174.648 174.700 -0.058 0.000 1.062 584 T CA -0.735 61.340 62.100 -0.043 0.000 1.041 584 T CB 1.806 70.651 68.868 -0.038 0.000 1.417 584 T HN 0.861 nan 8.240 nan 0.000 0.510 585 G N -0.210 108.556 108.800 -0.057 0.000 2.682 585 G HA2 0.525 4.485 3.960 0.000 0.000 0.300 585 G HA3 0.525 4.485 3.960 0.000 0.000 0.300 585 G C -1.895 172.966 174.900 -0.065 0.000 1.396 585 G CA -0.466 44.591 45.100 -0.072 0.000 1.104 585 G HN 0.721 nan 8.290 nan 0.000 0.587 586 I N 0.059 120.582 120.570 -0.078 0.000 3.023 586 I HA 0.646 4.816 4.170 0.000 0.000 0.312 586 I C -0.009 176.048 176.117 -0.100 0.000 1.056 586 I CA -1.923 59.333 61.300 -0.074 0.000 1.033 586 I CB 2.206 40.166 38.000 -0.067 0.000 1.233 586 I HN 0.534 nan 8.210 nan 0.000 0.462 587 E N 2.887 123.032 120.200 -0.092 0.000 2.070 587 E HA 0.172 4.522 4.350 0.000 0.000 0.282 587 E C -0.867 175.636 176.600 -0.163 0.000 1.104 587 E CA 0.061 56.392 56.400 -0.116 0.000 0.876 587 E CB 0.337 29.993 29.700 -0.073 0.000 1.055 587 E HN 0.413 nan 8.360 nan 0.000 0.401 588 E N 1.397 121.425 120.200 -0.288 0.000 2.283 588 E HA 0.501 4.851 4.350 0.000 0.000 0.271 588 E C 0.025 176.379 176.600 -0.409 0.000 1.031 588 E CA -0.559 55.621 56.400 -0.366 0.000 0.868 588 E CB 1.567 30.978 29.700 -0.481 0.000 1.094 588 E HN 0.533 nan 8.360 nan 0.000 0.401 589 G N -0.066 108.632 108.800 -0.170 0.000 3.140 589 G HA2 0.576 4.536 3.960 0.000 0.000 0.271 589 G HA3 0.576 4.536 3.960 0.000 0.000 0.271 589 G C -1.538 173.553 174.900 0.319 0.000 1.370 589 G CA -0.386 44.767 45.100 0.088 0.000 1.014 589 G HN 0.613 nan 8.290 nan 0.000 0.541 590 C N -0.192 119.325 119.300 0.362 0.000 3.146 590 C HA 0.342 4.802 4.460 0.000 0.000 0.405 590 C C 1.341 176.438 174.990 0.178 0.000 1.012 590 C CA -0.628 58.623 59.018 0.389 0.000 1.217 590 C CB 0.088 28.190 27.740 0.602 0.000 1.599 590 C HN 0.733 nan 8.230 nan 0.000 0.567 591 L N 2.940 124.230 121.223 0.111 0.000 2.353 591 L HA -0.039 4.301 4.340 0.000 0.000 0.220 591 L C 2.062 178.905 176.870 -0.045 0.000 1.133 591 L CA 1.457 56.312 54.840 0.025 0.000 0.798 591 L CB -0.172 41.903 42.059 0.026 0.000 0.922 591 L HN 0.792 nan 8.230 nan 0.000 0.445 592 S N -0.665 115.039 115.700 0.008 0.000 2.548 592 S HA 0.257 4.727 4.470 0.000 0.000 0.215 592 S C 0.921 175.460 174.600 -0.101 0.000 0.976 592 S CA 0.152 58.343 58.200 -0.015 0.000 0.908 592 S CB 0.296 63.533 63.200 0.062 0.000 0.781 592 S HN 0.233 nan 8.310 nan 0.000 0.519 593 I N 3.263 123.781 120.570 -0.087 0.000 2.833 593 I HA 0.234 4.404 4.170 0.000 0.000 0.286 593 I C -2.698 173.372 176.117 -0.077 0.000 1.287 593 I CA -2.249 58.987 61.300 -0.106 0.000 1.046 593 I CB 1.250 39.157 38.000 -0.155 0.000 1.612 593 I HN -0.136 nan 8.210 nan 0.000 0.585 594 P HA 0.003 nan 4.420 nan 0.000 0.262 594 P C 0.173 177.456 177.300 -0.029 0.000 1.199 594 P CA 0.796 63.812 63.100 -0.141 0.000 0.763 594 P CB 0.728 32.284 31.700 -0.239 0.000 0.790 595 E N -1.006 119.202 120.200 0.013 0.000 4.028 595 E HA -0.182 4.168 4.350 0.000 0.000 0.343 595 E C -0.084 176.552 176.600 0.060 0.000 0.700 595 E CA 0.863 57.283 56.400 0.034 0.000 1.288 595 E CB -0.769 28.944 29.700 0.022 0.000 1.677 595 E HN 0.581 nan 8.360 nan 0.000 0.424 596 Q N 0.492 120.350 119.800 0.097 0.000 2.222 596 Q HA 0.466 4.806 4.340 0.000 0.000 0.252 596 Q C 0.047 176.183 176.000 0.226 0.000 0.926 596 Q CA -0.031 55.861 55.803 0.149 0.000 0.899 596 Q CB 1.283 30.113 28.738 0.155 0.000 1.250 596 Q HN 0.091 nan 8.270 nan 0.000 0.441 597 R N 0.301 120.900 120.500 0.164 0.000 2.673 597 R HA 0.894 5.234 4.340 0.000 0.000 0.281 597 R C -1.144 175.183 176.300 0.046 0.000 0.991 597 R CA -0.796 55.343 56.100 0.064 0.000 0.896 597 R CB 2.217 32.518 30.300 0.002 0.000 1.201 597 R HN 0.696 nan 8.270 nan 0.000 0.457 598 A N 2.232 124.987 122.820 -0.108 0.000 2.594 598 A HA 0.469 4.789 4.320 0.000 0.000 0.295 598 A C -1.425 176.071 177.584 -0.147 0.000 1.071 598 A CA -0.766 51.245 52.037 -0.042 0.000 0.685 598 A CB 1.705 20.795 19.000 0.149 0.000 1.285 598 A HN 0.692 nan 8.150 nan 0.000 0.405 599 L N 1.908 123.090 121.223 -0.069 0.000 2.367 599 L HA 0.654 4.994 4.340 0.000 0.000 0.275 599 L C -1.141 175.686 176.870 -0.072 0.000 1.129 599 L CA -0.292 54.498 54.840 -0.083 0.000 0.839 599 L CB 0.809 42.838 42.059 -0.049 0.000 1.133 599 L HN 0.475 nan 8.230 nan 0.000 0.453 600 V N 6.315 126.155 119.914 -0.122 0.000 2.540 600 V HA 0.430 4.550 4.120 0.000 0.000 0.302 600 V C -2.183 173.793 176.094 -0.197 0.000 1.035 600 V CA -1.682 60.526 62.300 -0.153 0.000 0.873 600 V CB 1.982 33.692 31.823 -0.188 0.000 0.992 600 V HN 0.731 nan 8.190 nan 0.000 0.428 601 P HA 0.322 nan 4.420 nan 0.000 0.271 601 P C -0.723 176.430 177.300 -0.245 0.000 1.233 601 P CA -0.073 62.916 63.100 -0.184 0.000 0.764 601 P CB 0.391 32.011 31.700 -0.133 0.000 0.825 602 R N 1.993 122.399 120.500 -0.156 0.000 2.837 602 R HA 0.732 5.072 4.340 0.000 0.000 0.271 602 R C -0.434 175.820 176.300 -0.076 0.000 0.993 602 R CA -1.217 54.804 56.100 -0.131 0.000 0.931 602 R CB 1.742 31.979 30.300 -0.106 0.000 1.206 602 R HN 0.410 nan 8.270 nan 0.000 0.474 603 A N 0.587 123.374 122.820 -0.055 0.000 2.407 603 A HA 0.091 4.411 4.320 0.000 0.000 0.248 603 A C 1.044 178.612 177.584 -0.028 0.000 1.082 603 A CA 0.020 52.038 52.037 -0.033 0.000 0.785 603 A CB 0.333 19.321 19.000 -0.020 0.000 1.020 603 A HN 0.878 nan 8.150 nan 0.000 0.489 604 E N 0.523 120.711 120.200 -0.021 0.000 2.190 604 E HA 0.034 4.384 4.350 0.000 0.000 0.191 604 E C 0.029 176.623 176.600 -0.009 0.000 0.978 604 E CA 0.721 57.111 56.400 -0.017 0.000 0.839 604 E CB 0.105 29.795 29.700 -0.015 0.000 0.787 604 E HN 0.598 nan 8.360 nan 0.000 0.473 605 K N 0.104 120.501 120.400 -0.006 0.000 2.371 605 K HA 0.508 4.829 4.320 0.000 0.000 0.251 605 K C -1.755 174.846 176.600 0.002 0.000 0.934 605 K CA -0.635 55.653 56.287 0.000 0.000 0.798 605 K CB 2.902 35.403 32.500 0.001 0.000 1.204 605 K HN -0.133 nan 8.250 nan 0.000 0.427 606 V N 2.620 122.538 119.914 0.008 0.000 2.851 606 V HA 0.384 4.504 4.120 0.000 0.000 0.307 606 V C -1.471 174.631 176.094 0.013 0.000 1.129 606 V CA -0.784 61.521 62.300 0.009 0.000 0.932 606 V CB 2.171 34.001 31.823 0.011 0.000 1.024 606 V HN 0.612 nan 8.190 nan 0.000 0.426 607 K N 6.108 126.513 120.400 0.008 0.000 2.413 607 K HA 0.682 5.002 4.320 0.000 0.000 0.257 607 K C -1.136 175.461 176.600 -0.006 0.000 0.946 607 K CA -0.488 55.803 56.287 0.007 0.000 0.823 607 K CB 1.636 34.139 32.500 0.005 0.000 1.109 607 K HN 0.742 nan 8.250 nan 0.000 0.427 608 I N 0.059 120.622 120.570 -0.013 0.000 2.740 608 I HA 0.613 4.783 4.170 0.000 0.000 0.303 608 I C -0.838 175.209 176.117 -0.116 0.000 1.044 608 I CA -1.218 60.051 61.300 -0.052 0.000 1.064 608 I CB 2.125 40.097 38.000 -0.047 0.000 1.249 608 I HN 0.451 nan 8.210 nan 0.000 0.433 609 R N 3.192 123.599 120.500 -0.155 0.000 2.604 609 R HA 0.930 5.270 4.340 0.000 0.000 0.287 609 R C -1.053 175.035 176.300 -0.352 0.000 0.970 609 R CA -0.295 55.659 56.100 -0.243 0.000 0.946 609 R CB 1.869 32.082 30.300 -0.144 0.000 1.127 609 R HN 1.061 nan 8.270 nan 0.000 0.473 610 A N 3.011 125.478 122.820 -0.589 0.000 2.515 610 A HA 0.438 4.758 4.320 0.000 0.000 0.292 610 A C -1.896 175.399 177.584 -0.481 0.000 1.065 610 A CA -0.819 50.903 52.037 -0.525 0.000 0.641 610 A CB 0.862 19.543 19.000 -0.531 0.000 1.306 610 A HN 0.544 nan 8.150 nan 0.000 0.441 611 L N 1.263 122.411 121.223 -0.126 0.000 2.334 611 L HA 0.524 4.864 4.340 0.000 0.000 0.275 611 L C -0.028 177.048 176.870 0.343 0.000 1.036 611 L CA -0.982 53.921 54.840 0.104 0.000 0.807 611 L CB 1.466 43.565 42.059 0.066 0.000 1.231 611 L HN 0.953 nan 8.230 nan 0.000 0.438 612 D N 0.382 121.018 120.400 0.394 0.000 2.507 612 D HA 0.137 4.777 4.640 0.000 0.000 0.280 612 D C 0.897 177.289 176.300 0.153 0.000 1.219 612 D CA -0.616 53.551 54.000 0.278 0.000 1.085 612 D CB 0.514 41.382 40.800 0.113 0.000 1.134 612 D HN 0.318 nan 8.370 nan 0.000 0.583 613 R N -1.084 119.483 120.500 0.110 0.000 2.193 613 R HA -0.088 4.252 4.340 0.000 0.000 0.229 613 R C 0.052 176.394 176.300 0.070 0.000 1.110 613 R CA 1.136 57.290 56.100 0.091 0.000 0.988 613 R CB -0.024 30.331 30.300 0.092 0.000 0.871 613 R HN 0.402 nan 8.270 nan 0.000 0.458 614 D N -1.204 119.236 120.400 0.067 0.000 2.388 614 D HA 0.136 4.776 4.640 0.000 0.000 0.221 614 D C 0.753 177.088 176.300 0.059 0.000 1.133 614 D CA 0.662 54.694 54.000 0.053 0.000 0.831 614 D CB 0.799 41.625 40.800 0.042 0.000 0.962 614 D HN 0.379 nan 8.370 nan 0.000 0.502 615 G N 1.308 110.151 108.800 0.073 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 0.422 175.367 174.900 0.075 0.000 0.989 615 G CA 0.171 45.311 45.100 0.068 0.000 0.692 615 G HN 0.121 nan 8.290 nan 0.000 0.526 616 K N 1.253 121.711 120.400 0.097 0.000 2.234 616 K HA 0.361 4.681 4.320 0.000 0.000 0.282 616 K C -2.079 174.621 176.600 0.166 0.000 1.039 616 K CA -2.001 54.349 56.287 0.106 0.000 0.928 616 K CB 1.605 34.160 32.500 0.092 0.000 1.039 616 K HN 0.190 nan 8.250 nan 0.000 0.470 617 P HA 0.128 nan 4.420 nan 0.000 0.271 617 P C -0.789 176.623 177.300 0.186 0.000 1.216 617 P CA -0.145 63.005 63.100 0.083 0.000 0.776 617 P CB 0.283 31.994 31.700 0.019 0.000 0.881 618 F N -0.894 119.066 119.950 0.016 0.000 2.613 618 F HA 0.693 5.220 4.527 0.000 0.000 0.314 618 F C -0.699 175.110 175.800 0.015 0.000 1.075 618 F CA -1.457 56.553 58.000 0.016 0.000 0.945 618 F CB 1.560 40.571 39.000 0.019 0.000 1.310 618 F HN 0.169 nan 8.300 nan 0.000 0.467 619 E N 1.464 121.747 120.200 0.138 0.000 2.212 619 E HA 0.645 4.995 4.350 0.000 0.000 0.268 619 E C -1.913 174.803 176.600 0.193 0.000 0.902 619 E CA -1.150 55.277 56.400 0.045 0.000 0.779 619 E CB 2.849 32.564 29.700 0.024 0.000 1.172 619 E HN 0.675 nan 8.360 nan 0.000 0.409 620 L N 2.027 123.329 121.223 0.132 0.000 2.439 620 L HA 0.338 4.678 4.340 0.000 0.000 0.270 620 L C -1.316 175.605 176.870 0.085 0.000 0.972 620 L CA -0.191 54.751 54.840 0.169 0.000 0.836 620 L CB 1.745 43.970 42.059 0.278 0.000 1.255 620 L HN 0.456 nan 8.230 nan 0.000 0.404 621 E N 3.967 124.208 120.200 0.069 0.000 2.197 621 E HA 0.774 5.124 4.350 0.000 0.000 0.281 621 E C -0.934 175.693 176.600 0.045 0.000 0.995 621 E CA -0.731 55.695 56.400 0.045 0.000 0.808 621 E CB 1.765 31.485 29.700 0.033 0.000 1.093 621 E HN 0.716 nan 8.360 nan 0.000 0.394 622 A N 3.162 126.003 122.820 0.036 0.000 2.455 622 A HA 0.539 4.859 4.320 0.000 0.000 0.300 622 A C -1.347 176.249 177.584 0.020 0.000 1.040 622 A CA -0.910 51.147 52.037 0.033 0.000 0.697 622 A CB 1.252 20.277 19.000 0.042 0.000 1.265 622 A HN 0.689 nan 8.150 nan 0.000 0.407 623 D N 0.346 120.755 120.400 0.015 0.000 2.758 623 D HA 0.796 5.436 4.640 0.000 0.000 0.262 623 D C 0.758 177.060 176.300 0.004 0.000 1.113 623 D CA 0.145 54.149 54.000 0.007 0.000 1.114 623 D CB 0.148 40.951 40.800 0.004 0.000 1.363 623 D HN 1.775 nan 8.370 nan 0.000 0.617 624 G N -0.841 107.957 108.800 -0.003 0.000 2.569 624 G HA2 -0.293 3.667 3.960 0.000 0.000 0.259 624 G HA3 -0.293 3.667 3.960 0.000 0.000 0.259 624 G C 0.644 175.538 174.900 -0.009 0.000 1.263 624 G CA 0.089 45.185 45.100 -0.006 0.000 0.928 624 G HN 0.675 nan 8.290 nan 0.000 0.572 625 L N -0.107 121.109 121.223 -0.010 0.000 2.042 625 L HA -0.019 4.321 4.340 0.000 0.000 0.210 625 L C 3.074 179.939 176.870 -0.008 0.000 1.076 625 L CA 2.097 56.928 54.840 -0.015 0.000 0.749 625 L CB -0.584 41.466 42.059 -0.014 0.000 0.893 625 L HN 0.614 nan 8.230 nan 0.000 0.432 626 L N -0.363 120.863 121.223 0.005 0.000 1.990 626 L HA -0.275 4.065 4.340 0.000 0.000 0.213 626 L C 2.726 179.607 176.870 0.018 0.000 1.072 626 L CA 1.941 56.791 54.840 0.017 0.000 0.755 626 L CB -0.573 41.503 42.059 0.027 0.000 0.889 626 L HN 0.329 nan 8.230 nan 0.000 0.432 627 A N -0.280 122.548 122.820 0.013 0.000 1.933 627 A HA -0.205 4.115 4.320 0.000 0.000 0.218 627 A C 2.077 179.665 177.584 0.007 0.000 1.175 627 A CA 1.528 53.572 52.037 0.013 0.000 0.628 627 A CB -0.582 18.421 19.000 0.006 0.000 0.814 627 A HN 0.476 nan 8.150 nan 0.000 0.444 628 I N -1.161 119.407 120.570 -0.004 0.000 2.252 628 I HA -0.270 3.900 4.170 0.000 0.000 0.245 628 I C 2.660 178.785 176.117 0.013 0.000 1.102 628 I CA 1.227 62.521 61.300 -0.010 0.000 1.385 628 I CB -0.326 37.654 38.000 -0.032 0.000 1.064 628 I HN 0.546 nan 8.210 nan 0.000 0.414 629 C N 1.076 120.376 119.300 0.000 0.000 2.457 629 C HA -0.058 4.402 4.460 0.000 0.000 0.278 629 C C 2.740 177.758 174.990 0.047 0.000 1.309 629 C CA 0.380 59.394 59.018 -0.007 0.000 1.735 629 C CB -0.851 26.868 27.740 -0.036 0.000 1.992 629 C HN 0.402 nan 8.230 nan 0.000 0.493 630 I N 0.772 121.371 120.570 0.049 0.000 2.194 630 I HA -0.295 3.875 4.170 0.000 0.000 0.246 630 I C 2.690 178.853 176.117 0.076 0.000 1.093 630 I CA 1.886 63.224 61.300 0.064 0.000 1.355 630 I CB -0.498 37.534 38.000 0.053 0.000 1.046 630 I HN 0.507 nan 8.210 nan 0.000 0.413 631 Q N -0.789 119.051 119.800 0.068 0.000 2.123 631 Q HA -0.229 4.111 4.340 0.000 0.000 0.199 631 Q C 2.094 178.155 176.000 0.103 0.000 0.966 631 Q CA 1.466 57.307 55.803 0.062 0.000 0.845 631 Q CB -0.283 28.470 28.738 0.024 0.000 0.907 631 Q HN 0.621 nan 8.270 nan 0.000 0.439 632 H N 0.578 119.652 119.070 0.006 0.000 2.321 632 H HA -0.118 4.438 4.556 0.000 0.000 0.300 632 H C 1.769 177.102 175.328 0.008 0.000 1.087 632 H CA 1.368 57.422 56.048 0.010 0.000 1.319 632 H CB 0.464 30.242 29.762 0.026 0.000 1.379 632 H HN 0.079 nan 8.280 nan 0.000 0.501 633 E N 0.427 120.823 120.200 0.326 0.000 2.072 633 E HA -0.127 4.223 4.350 0.000 0.000 0.190 633 E C 2.330 179.049 176.600 0.198 0.000 0.982 633 E CA 0.927 57.523 56.400 0.327 0.000 0.803 633 E CB -0.229 29.593 29.700 0.204 0.000 0.755 633 E HN 0.623 nan 8.360 nan 0.000 0.453 634 M N 0.751 120.423 119.600 0.121 0.000 2.358 634 M HA -0.152 4.328 4.480 0.000 0.000 0.264 634 M C 1.270 177.608 176.300 0.063 0.000 1.064 634 M CA 0.946 56.295 55.300 0.082 0.000 1.093 634 M CB -0.094 32.539 32.600 0.056 0.000 1.401 634 M HN -0.092 nan 8.290 nan 0.000 0.440 635 D N -0.513 119.906 120.400 0.032 0.000 2.144 635 D HA -0.146 4.494 4.640 0.000 0.000 0.200 635 D C 1.927 178.209 176.300 -0.030 0.000 0.978 635 D CA 1.110 55.099 54.000 -0.020 0.000 0.833 635 D CB -0.261 40.495 40.800 -0.073 0.000 0.961 635 D HN 0.344 nan 8.370 nan 0.000 0.470 636 H N 0.158 119.248 119.070 0.034 0.000 2.387 636 H HA -0.027 4.529 4.556 0.000 0.000 0.299 636 H C 2.112 177.462 175.328 0.036 0.000 1.099 636 H CA 0.701 56.767 56.048 0.030 0.000 1.315 636 H CB -0.259 29.536 29.762 0.055 0.000 1.380 636 H HN 0.214 nan 8.280 nan 0.000 0.513 637 L N 1.004 122.325 121.223 0.163 0.000 2.456 637 L HA -0.070 4.270 4.340 0.000 0.000 0.224 637 L C 1.665 178.581 176.870 0.078 0.000 1.148 637 L CA 0.590 55.495 54.840 0.108 0.000 0.825 637 L CB -0.005 42.101 42.059 0.078 0.000 0.937 637 L HN 0.133 nan 8.230 nan 0.000 0.450 638 V N -4.739 115.210 119.914 0.059 0.000 3.159 638 V HA 0.577 4.697 4.120 0.000 0.000 0.333 638 V C 1.013 177.116 176.094 0.015 0.000 1.424 638 V CA 0.142 62.460 62.300 0.030 0.000 1.125 638 V CB 0.054 31.886 31.823 0.015 0.000 1.075 638 V HN 0.331 nan 8.190 nan 0.000 0.482 639 G N 0.276 109.097 108.800 0.036 0.000 2.132 639 G HA2 -0.218 3.742 3.960 0.000 0.000 0.234 639 G HA3 -0.218 3.742 3.960 0.000 0.000 0.234 639 G C 0.084 174.970 174.900 -0.023 0.000 0.989 639 G CA 0.369 45.480 45.100 0.019 0.000 0.676 639 G HN 0.539 nan 8.290 nan 0.000 0.522 640 K N 0.254 120.623 120.400 -0.052 0.000 2.185 640 K HA 0.701 5.021 4.320 0.000 0.000 0.269 640 K C 0.324 176.804 176.600 -0.200 0.000 0.987 640 K CA -0.477 55.733 56.287 -0.129 0.000 0.865 640 K CB 1.043 33.472 32.500 -0.118 0.000 1.090 640 K HN 0.289 nan 8.250 nan 0.000 0.450 641 L N 3.636 124.729 121.223 -0.216 0.000 2.322 641 L HA 0.399 4.739 4.340 0.000 0.000 0.269 641 L C 1.388 178.146 176.870 -0.185 0.000 1.012 641 L CA -0.859 53.819 54.840 -0.269 0.000 0.815 641 L CB 0.705 42.622 42.059 -0.237 0.000 1.295 641 L HN 0.609 nan 8.230 nan 0.000 0.438 642 F N 0.556 120.418 119.950 -0.147 0.000 2.365 642 F HA -0.118 4.409 4.527 0.000 0.000 0.300 642 F C 1.987 177.865 175.800 0.129 0.000 1.090 642 F CA 0.826 58.871 58.000 0.074 0.000 1.408 642 F CB -0.601 38.403 39.000 0.006 0.000 1.060 642 F HN 0.511 nan 8.300 nan 0.000 0.534 643 M N -0.456 119.012 119.600 -0.219 0.000 2.619 643 M HA 0.036 4.516 4.480 0.000 0.000 0.251 643 M C 0.500 176.760 176.300 -0.066 0.000 1.106 643 M CA 1.368 56.599 55.300 -0.114 0.000 1.086 643 M CB -0.689 31.724 32.600 -0.311 0.000 1.465 643 M HN -0.074 nan 8.290 nan 0.000 0.506 644 D N 0.697 121.005 120.400 -0.155 0.000 2.269 644 D HA -0.083 4.557 4.640 0.000 0.000 0.208 644 D C 1.225 177.356 176.300 -0.281 0.000 0.963 644 D CA 1.264 55.110 54.000 -0.257 0.000 0.864 644 D CB -0.362 40.200 40.800 -0.396 0.000 0.936 644 D HN 0.546 nan 8.370 nan 0.000 0.505 645 Y N 0.400 120.712 120.300 0.021 0.000 2.583 645 Y HA 0.135 4.685 4.550 0.000 0.000 0.293 645 Y C 1.157 177.078 175.900 0.035 0.000 1.157 645 Y CA 0.181 58.300 58.100 0.030 0.000 1.315 645 Y CB -0.049 38.441 38.460 0.049 0.000 1.021 645 Y HN -0.130 nan 8.280 nan 0.000 0.536 646 L N -0.816 120.491 121.223 0.139 0.000 2.365 646 L HA 0.387 4.727 4.340 0.000 0.000 0.267 646 L C 0.704 177.605 176.870 0.052 0.000 1.033 646 L CA -1.286 53.618 54.840 0.107 0.000 0.802 646 L CB 0.958 43.089 42.059 0.120 0.000 1.267 646 L HN -0.082 nan 8.230 nan 0.000 0.457 647 S N -0.288 115.440 115.700 0.046 0.000 2.573 647 S HA 0.108 4.578 4.470 0.000 0.000 0.277 647 S C -1.924 172.684 174.600 0.014 0.000 1.346 647 S CA -0.871 57.345 58.200 0.026 0.000 1.034 647 S CB 0.709 63.924 63.200 0.025 0.000 0.879 647 S HN 0.420 nan 8.310 nan 0.000 0.528 648 P HA -0.152 nan 4.420 nan 0.000 0.216 648 P C 1.638 178.938 177.300 0.000 0.000 1.154 648 P CA 0.648 63.746 63.100 -0.004 0.000 0.865 648 P CB 0.003 31.700 31.700 -0.005 0.000 0.789 649 L N -0.584 120.642 121.223 0.006 0.000 2.017 649 L HA -0.145 4.195 4.340 0.000 0.000 0.208 649 L C 2.145 179.023 176.870 0.013 0.000 1.073 649 L CA 2.092 56.938 54.840 0.009 0.000 0.745 649 L CB -1.480 40.586 42.059 0.011 0.000 0.894 649 L HN -0.113 nan 8.230 nan 0.000 0.432 650 K N -0.206 120.207 120.400 0.021 0.000 2.147 650 K HA -0.155 4.165 4.320 0.000 0.000 0.205 650 K C 2.131 178.746 176.600 0.026 0.000 1.049 650 K CA 1.210 57.516 56.287 0.032 0.000 0.936 650 K CB -0.032 32.497 32.500 0.048 0.000 0.722 650 K HN 0.413 nan 8.250 nan 0.000 0.446 651 Q N -0.653 119.154 119.800 0.012 0.000 2.119 651 Q HA -0.190 4.150 4.340 0.000 0.000 0.201 651 Q C 2.004 177.996 176.000 -0.013 0.000 0.972 651 Q CA 1.338 57.136 55.803 -0.009 0.000 0.847 651 Q CB -0.071 28.653 28.738 -0.023 0.000 0.903 651 Q HN 0.231 nan 8.270 nan 0.000 0.433 652 Q N 1.238 121.034 119.800 -0.006 0.000 2.079 652 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 652 Q C 1.688 177.687 176.000 -0.001 0.000 0.974 652 Q CA 1.562 57.361 55.803 -0.006 0.000 0.840 652 Q CB 0.076 28.812 28.738 -0.003 0.000 0.898 652 Q HN 0.198 nan 8.270 nan 0.000 0.430 653 R N -0.546 119.958 120.500 0.006 0.000 2.148 653 R HA 0.028 4.368 4.340 0.000 0.000 0.227 653 R C 2.207 178.516 176.300 0.013 0.000 1.103 653 R CA 1.190 57.297 56.100 0.012 0.000 0.983 653 R CB -0.194 30.117 30.300 0.018 0.000 0.874 653 R HN 0.337 nan 8.270 nan 0.000 0.451 654 I N 0.148 120.724 120.570 0.010 0.000 2.233 654 I HA -0.226 3.944 4.170 0.000 0.000 0.243 654 I C 2.562 178.673 176.117 -0.011 0.000 1.093 654 I CA 1.058 62.360 61.300 0.004 0.000 1.380 654 I CB -0.178 37.814 38.000 -0.012 0.000 1.067 654 I HN 0.063 nan 8.210 nan 0.000 0.413 655 R N 1.302 121.791 120.500 -0.018 0.000 2.096 655 R HA -0.196 4.144 4.340 0.000 0.000 0.235 655 R C 2.144 178.442 176.300 -0.004 0.000 1.127 655 R CA 1.655 57.744 56.100 -0.018 0.000 0.968 655 R CB -0.231 30.056 30.300 -0.021 0.000 0.861 655 R HN 0.427 nan 8.270 nan 0.000 0.440 656 Q N -0.071 119.730 119.800 0.001 0.000 2.062 656 Q HA -0.070 4.270 4.340 0.000 0.000 0.196 656 Q C 2.027 178.034 176.000 0.011 0.000 0.967 656 Q CA 1.566 57.373 55.803 0.006 0.000 0.832 656 Q CB -0.033 28.709 28.738 0.006 0.000 0.899 656 Q HN 0.288 nan 8.270 nan 0.000 0.442 657 K N 0.299 120.707 120.400 0.012 0.000 2.103 657 K HA -0.146 4.174 4.320 0.000 0.000 0.207 657 K C 2.044 178.654 176.600 0.017 0.000 1.048 657 K CA 1.371 57.668 56.287 0.016 0.000 0.930 657 K CB -0.103 32.409 32.500 0.020 0.000 0.716 657 K HN 0.006 nan 8.250 nan 0.000 0.444 658 V N 1.465 121.387 119.914 0.013 0.000 2.323 658 V HA -0.202 3.918 4.120 0.000 0.000 0.244 658 V C 1.964 178.081 176.094 0.038 0.000 1.041 658 V CA 1.655 63.966 62.300 0.017 0.000 1.025 658 V CB -0.377 31.447 31.823 0.001 0.000 0.656 658 V HN 0.313 nan 8.190 nan 0.000 0.451 659 E N 0.098 120.316 120.200 0.030 0.000 2.118 659 E HA -0.255 4.095 4.350 0.000 0.000 0.195 659 E C 2.291 178.910 176.600 0.031 0.000 0.992 659 E CA 1.123 57.543 56.400 0.032 0.000 0.804 659 E CB -0.169 29.543 29.700 0.019 0.000 0.741 659 E HN 0.426 nan 8.360 nan 0.000 0.458 660 K N 1.404 121.819 120.400 0.026 0.000 2.002 660 K HA -0.159 4.161 4.320 0.000 0.000 0.209 660 K C 2.242 178.860 176.600 0.030 0.000 1.048 660 K CA 0.955 57.256 56.287 0.024 0.000 0.930 660 K CB -0.324 32.188 32.500 0.020 0.000 0.714 660 K HN 0.135 nan 8.250 nan 0.000 0.438 661 L N 1.177 122.421 121.223 0.036 0.000 2.021 661 L HA -0.275 4.065 4.340 0.000 0.000 0.215 661 L C 2.158 179.062 176.870 0.056 0.000 1.074 661 L CA 1.808 56.674 54.840 0.043 0.000 0.760 661 L CB -0.600 41.486 42.059 0.045 0.000 0.889 661 L HN 0.253 nan 8.230 nan 0.000 0.433 662 D N -0.918 119.525 120.400 0.071 0.000 2.149 662 D HA -0.139 4.501 4.640 0.000 0.000 0.201 662 D C 2.123 178.446 176.300 0.038 0.000 0.972 662 D CA 0.524 54.568 54.000 0.074 0.000 0.835 662 D CB -0.180 40.679 40.800 0.100 0.000 0.966 662 D HN 0.005 nan 8.370 nan 0.000 0.476 663 R N 0.939 121.457 120.500 0.031 0.000 2.189 663 R HA -0.192 4.148 4.340 0.000 0.000 0.252 663 R C 2.235 178.546 176.300 0.019 0.000 1.134 663 R CA 1.126 57.238 56.100 0.020 0.000 0.954 663 R CB -1.116 29.196 30.300 0.019 0.000 0.890 663 R HN 0.287 nan 8.270 nan 0.000 0.443 664 L N 0.303 121.540 121.223 0.023 0.000 1.943 664 L HA -0.265 4.075 4.340 0.000 0.000 0.215 664 L C 1.977 178.859 176.870 0.020 0.000 1.074 664 L CA 2.013 56.866 54.840 0.021 0.000 0.759 664 L CB -0.339 41.735 42.059 0.025 0.000 0.888 664 L HN 0.206 nan 8.230 nan 0.000 0.433 665 K N -0.008 120.408 120.400 0.027 0.000 2.160 665 K HA -0.183 4.137 4.320 0.000 0.000 0.206 665 K C 1.677 178.284 176.600 0.012 0.000 1.047 665 K CA 1.320 57.621 56.287 0.024 0.000 0.930 665 K CB -0.375 32.147 32.500 0.036 0.000 0.720 665 K HN 0.500 nan 8.250 nan 0.000 0.450 666 A N 1.675 124.500 122.820 0.008 0.000 2.252 666 A HA -0.050 4.270 4.320 0.000 0.000 0.207 666 A C 0.695 178.280 177.584 0.002 0.000 1.194 666 A CA -0.118 51.919 52.037 0.000 0.000 0.809 666 A CB -0.377 18.620 19.000 -0.004 0.000 0.814 666 A HN 0.133 nan 8.150 nan 0.000 0.482 667 R N 0.270 120.773 120.500 0.006 0.000 2.740 667 R HA 0.190 4.530 4.340 0.000 0.000 0.263 667 R C 0.480 176.782 176.300 0.003 0.000 0.997 667 R CA 0.762 56.865 56.100 0.005 0.000 1.108 667 R CB 0.260 30.564 30.300 0.008 0.000 0.969 667 R HN 0.344 nan 8.270 nan 0.000 0.431 668 A N 0.000 122.822 122.820 0.003 0.000 2.254 668 A HA 0.000 4.320 4.320 0.000 0.000 0.244 668 A CA 0.000 52.038 52.037 0.002 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