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 1bs6_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 0.000 174.619 174.600 0.031 0.000 1.055 501 S CA 0.000 58.218 58.200 0.029 0.000 1.107 501 S CB 0.000 63.211 63.200 0.019 0.000 0.593 502 V N 3.246 123.177 119.914 0.029 0.000 2.432 502 V HA 0.361 4.481 4.120 0.000 0.000 0.271 502 V C 0.050 176.151 176.094 0.012 0.000 1.046 502 V CA -0.372 61.945 62.300 0.027 0.000 0.945 502 V CB 0.456 32.298 31.823 0.033 0.000 0.992 502 V HN 0.690 nan 8.190 nan 0.000 0.471 503 L N 3.927 125.151 121.223 0.002 0.000 2.399 503 L HA 0.463 4.803 4.340 0.000 0.000 0.265 503 L C 0.449 177.313 176.870 -0.011 0.000 1.089 503 L CA -0.396 54.438 54.840 -0.011 0.000 0.802 503 L CB 0.830 42.873 42.059 -0.027 0.000 1.180 503 L HN 0.597 nan 8.230 nan 0.000 0.454 504 Q N 1.151 120.940 119.800 -0.018 0.000 2.314 504 Q HA 0.275 4.615 4.340 0.000 0.000 0.258 504 Q C -1.196 174.791 176.000 -0.022 0.000 0.954 504 Q CA -0.470 55.320 55.803 -0.022 0.000 0.890 504 Q CB 1.562 30.279 28.738 -0.035 0.000 1.210 504 Q HN 0.413 nan 8.270 nan 0.000 0.410 505 V N 5.959 125.872 119.914 -0.002 0.000 2.383 505 V HA 0.232 4.352 4.120 0.000 0.000 0.275 505 V C 0.318 176.440 176.094 0.047 0.000 1.036 505 V CA -0.487 61.834 62.300 0.035 0.000 0.889 505 V CB 1.012 32.893 31.823 0.096 0.000 0.985 505 V HN 0.713 nan 8.190 nan 0.000 0.459 506 L N 5.625 126.876 121.223 0.046 0.000 2.439 506 L HA 0.397 4.737 4.340 0.000 0.000 0.269 506 L C 0.290 177.301 176.870 0.235 0.000 1.179 506 L CA -0.035 54.837 54.840 0.054 0.000 0.828 506 L CB 0.026 42.110 42.059 0.041 0.000 1.106 506 L HN 0.649 nan 8.230 nan 0.000 0.467 507 H N 1.748 120.820 119.070 0.003 0.000 2.670 507 H HA 0.463 5.019 4.556 0.000 0.000 0.361 507 H C -0.210 175.119 175.328 0.002 0.000 1.169 507 H CA -1.227 54.825 56.048 0.006 0.000 1.198 507 H CB 2.294 32.061 29.762 0.009 0.000 1.700 507 H HN 0.532 nan 8.280 nan 0.000 0.542 508 I N 0.659 121.299 120.570 0.116 0.000 2.692 508 I HA 0.148 4.318 4.170 0.000 0.000 0.284 508 I C -2.071 174.081 176.117 0.058 0.000 1.159 508 I CA -1.646 59.684 61.300 0.049 0.000 1.423 508 I CB 0.517 38.511 38.000 -0.010 0.000 1.380 508 I HN 0.433 nan 8.210 nan 0.000 0.580 509 P HA 0.169 nan 4.420 nan 0.000 0.240 509 P C -0.644 176.664 177.300 0.012 0.000 1.854 509 P CA -0.160 62.946 63.100 0.011 0.000 1.081 509 P CB 0.043 31.743 31.700 -0.001 0.000 1.646 510 D N 1.438 121.854 120.400 0.027 0.000 2.434 510 D HA -0.033 4.607 4.640 0.000 0.000 0.252 510 D C 1.045 177.355 176.300 0.015 0.000 1.185 510 D CA 0.358 54.371 54.000 0.022 0.000 0.886 510 D CB 1.016 41.837 40.800 0.034 0.000 1.148 510 D HN 0.238 nan 8.370 nan 0.000 0.483 511 E N 3.171 123.372 120.200 0.003 0.000 2.338 511 E HA -0.136 4.214 4.350 0.000 0.000 0.197 511 E C 1.526 178.119 176.600 -0.011 0.000 1.007 511 E CA 0.373 56.768 56.400 -0.009 0.000 0.849 511 E CB 0.264 29.952 29.700 -0.020 0.000 0.774 511 E HN 0.422 nan 8.360 nan 0.000 0.506 512 R N 0.316 120.821 120.500 0.008 0.000 2.189 512 R HA -0.047 4.293 4.340 0.000 0.000 0.223 512 R C 1.719 178.074 176.300 0.093 0.000 1.092 512 R CA 0.320 56.434 56.100 0.024 0.000 0.989 512 R CB -0.025 30.329 30.300 0.090 0.000 0.876 512 R HN 0.059 nan 8.270 nan 0.000 0.457 513 L N 0.911 122.179 121.223 0.076 0.000 2.456 513 L HA -0.104 4.236 4.340 0.000 0.000 0.224 513 L C 1.390 178.301 176.870 0.069 0.000 1.148 513 L CA 1.574 56.467 54.840 0.089 0.000 0.825 513 L CB -0.318 41.781 42.059 0.067 0.000 0.937 513 L HN 0.106 nan 8.230 nan 0.000 0.450 514 R N -0.703 119.811 120.500 0.024 0.000 2.468 514 R HA 0.172 4.512 4.340 0.000 0.000 0.280 514 R C 0.222 176.510 176.300 -0.021 0.000 0.963 514 R CA -0.184 55.914 56.100 -0.003 0.000 1.083 514 R CB 0.289 30.574 30.300 -0.024 0.000 1.200 514 R HN 0.235 nan 8.270 nan 0.000 0.541 515 K N 1.196 121.577 120.400 -0.032 0.000 2.185 515 K HA 0.288 4.608 4.320 0.000 0.000 0.271 515 K C -0.267 176.333 176.600 0.000 0.000 1.013 515 K CA -0.325 55.904 56.287 -0.096 0.000 0.943 515 K CB 1.911 34.185 32.500 -0.377 0.000 0.998 515 K HN -0.220 nan 8.250 nan 0.000 0.468 516 V N 2.828 122.734 119.914 -0.012 0.000 2.383 516 V HA 0.246 4.366 4.120 0.000 0.000 0.275 516 V C 0.094 176.218 176.094 0.050 0.000 1.036 516 V CA -0.683 61.631 62.300 0.024 0.000 0.889 516 V CB 1.063 32.888 31.823 0.002 0.000 0.985 516 V HN 0.915 nan 8.190 nan 0.000 0.459 517 A N 6.150 129.020 122.820 0.084 0.000 2.386 517 A HA 0.463 4.783 4.320 0.000 0.000 0.248 517 A C 0.259 177.877 177.584 0.057 0.000 1.082 517 A CA -0.221 51.875 52.037 0.098 0.000 0.789 517 A CB 0.268 19.319 19.000 0.085 0.000 1.025 517 A HN 0.823 nan 8.150 nan 0.000 0.490 518 K N 1.950 122.383 120.400 0.055 0.000 2.098 518 K HA 0.438 4.758 4.320 0.000 0.000 0.261 518 K C -2.539 174.077 176.600 0.026 0.000 0.987 518 K CA -1.753 54.554 56.287 0.033 0.000 0.916 518 K CB 0.840 33.359 32.500 0.032 0.000 1.039 518 K HN 0.503 nan 8.250 nan 0.000 0.455 519 P HA 0.011 nan 4.420 nan 0.000 0.272 519 P C -0.354 176.954 177.300 0.013 0.000 1.230 519 P CA -0.359 62.749 63.100 0.013 0.000 0.788 519 P CB 0.551 32.256 31.700 0.008 0.000 0.949 520 V N 2.649 122.570 119.914 0.012 0.000 2.572 520 V HA 0.004 4.124 4.120 0.000 0.000 0.291 520 V C 1.595 177.696 176.094 0.012 0.000 1.039 520 V CA 0.725 63.033 62.300 0.013 0.000 1.055 520 V CB 0.011 31.842 31.823 0.014 0.000 0.969 520 V HN 0.608 nan 8.190 nan 0.000 0.482 521 E N 2.683 122.890 120.200 0.013 0.000 2.481 521 E HA 0.207 4.557 4.350 0.000 0.000 0.198 521 E C 0.308 176.916 176.600 0.013 0.000 1.027 521 E CA 0.103 56.510 56.400 0.012 0.000 0.900 521 E CB 0.581 30.288 29.700 0.011 0.000 0.993 521 E HN 0.770 nan 8.360 nan 0.000 0.482 522 E N -0.021 120.187 120.200 0.015 0.000 2.748 522 E HA 0.077 4.427 4.350 0.000 0.000 0.320 522 E C -1.625 174.987 176.600 0.019 0.000 0.996 522 E CA -0.294 56.115 56.400 0.016 0.000 0.835 522 E CB 1.350 31.059 29.700 0.015 0.000 1.265 522 E HN -0.148 nan 8.360 nan 0.000 0.420 523 V N 5.437 125.365 119.914 0.024 0.000 2.356 523 V HA 0.250 4.370 4.120 0.000 0.000 0.258 523 V C 0.028 176.137 176.094 0.026 0.000 1.065 523 V CA -0.035 62.282 62.300 0.028 0.000 0.935 523 V CB -0.256 31.589 31.823 0.038 0.000 1.061 523 V HN 0.610 nan 8.190 nan 0.000 0.484 524 N N 4.392 123.106 118.700 0.023 0.000 3.283 524 N HA 0.592 5.332 4.740 0.000 0.000 0.338 524 N C 0.845 176.368 175.510 0.022 0.000 1.517 524 N CA -0.227 52.836 53.050 0.021 0.000 0.733 524 N CB 0.992 39.490 38.487 0.017 0.000 1.797 524 N HN 0.232 nan 8.380 nan 0.000 0.637 525 A N -0.800 122.032 122.820 0.019 0.000 2.015 525 A HA -0.147 4.173 4.320 0.000 0.000 0.219 525 A C 1.819 179.414 177.584 0.018 0.000 1.163 525 A CA 1.627 53.676 52.037 0.019 0.000 0.646 525 A CB -0.982 18.028 19.000 0.017 0.000 0.806 525 A HN 0.807 nan 8.150 nan 0.000 0.448 526 E N 0.023 120.232 120.200 0.015 0.000 2.047 526 E HA -0.164 4.186 4.350 0.000 0.000 0.191 526 E C 1.747 178.355 176.600 0.012 0.000 0.987 526 E CA 1.258 57.666 56.400 0.012 0.000 0.799 526 E CB -0.153 29.553 29.700 0.010 0.000 0.752 526 E HN 0.463 nan 8.360 nan 0.000 0.449 527 I N 1.391 121.969 120.570 0.014 0.000 2.208 527 I HA -0.279 3.891 4.170 0.000 0.000 0.245 527 I C 2.420 178.550 176.117 0.023 0.000 1.097 527 I CA 1.500 62.809 61.300 0.015 0.000 1.363 527 I CB -1.287 36.725 38.000 0.019 0.000 1.051 527 I HN 0.289 nan 8.210 nan 0.000 0.413 528 Q N -0.183 119.636 119.800 0.031 0.000 2.230 528 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 528 Q C 2.371 178.399 176.000 0.047 0.000 0.963 528 Q CA 0.928 56.757 55.803 0.044 0.000 0.866 528 Q CB -0.087 28.676 28.738 0.042 0.000 0.931 528 Q HN 0.413 nan 8.270 nan 0.000 0.452 529 R N 0.757 121.278 120.500 0.034 0.000 2.075 529 R HA -0.108 4.232 4.340 0.000 0.000 0.232 529 R C 2.014 178.331 176.300 0.027 0.000 1.126 529 R CA 0.981 57.101 56.100 0.033 0.000 0.963 529 R CB -0.144 30.169 30.300 0.022 0.000 0.858 529 R HN 0.210 nan 8.270 nan 0.000 0.435 530 I N 0.450 121.027 120.570 0.012 0.000 2.127 530 I HA -0.307 3.863 4.170 0.000 0.000 0.241 530 I C 2.336 178.444 176.117 -0.014 0.000 1.075 530 I CA 1.323 62.618 61.300 -0.008 0.000 1.334 530 I CB -0.310 37.676 38.000 -0.022 0.000 1.040 530 I HN 0.041 nan 8.210 nan 0.000 0.405 531 V N 0.911 120.825 119.914 0.001 0.000 2.282 531 V HA -0.338 3.782 4.120 0.000 0.000 0.249 531 V C 2.115 178.265 176.094 0.093 0.000 1.057 531 V CA 2.190 64.489 62.300 -0.001 0.000 1.032 531 V CB -0.718 31.142 31.823 0.061 0.000 0.645 531 V HN 0.427 nan 8.190 nan 0.000 0.447 532 D N -0.121 120.365 120.400 0.143 0.000 2.123 532 D HA -0.166 4.474 4.640 0.000 0.000 0.196 532 D C 1.936 178.325 176.300 0.148 0.000 0.992 532 D CA 1.471 55.583 54.000 0.187 0.000 0.833 532 D CB -0.385 40.485 40.800 0.118 0.000 0.954 532 D HN 0.440 nan 8.370 nan 0.000 0.455 533 D N -0.191 120.252 120.400 0.071 0.000 2.117 533 D HA -0.075 4.565 4.640 0.000 0.000 0.198 533 D C 2.199 178.510 176.300 0.018 0.000 0.982 533 D CA 0.615 54.641 54.000 0.044 0.000 0.828 533 D CB -0.216 40.591 40.800 0.013 0.000 0.967 533 D HN 0.252 nan 8.370 nan 0.000 0.464 534 M N -0.544 119.028 119.600 -0.045 0.000 2.175 534 M HA -0.120 4.360 4.480 0.000 0.000 0.264 534 M C 1.920 178.112 176.300 -0.181 0.000 1.063 534 M CA 0.901 56.117 55.300 -0.140 0.000 1.119 534 M CB -0.170 32.291 32.600 -0.232 0.000 1.377 534 M HN -0.076 nan 8.290 nan 0.000 0.415 535 F N 1.043 120.939 119.950 -0.090 0.000 2.069 535 F HA -0.219 4.308 4.527 0.000 0.000 0.298 535 F C 2.426 178.172 175.800 -0.090 0.000 1.113 535 F CA 1.607 59.503 58.000 -0.173 0.000 1.214 535 F CB -0.756 38.214 39.000 -0.051 0.000 0.978 535 F HN 0.187 nan 8.300 nan 0.000 0.474 536 E N -0.680 119.667 120.200 0.245 0.000 2.097 536 E HA -0.224 4.126 4.350 0.000 0.000 0.196 536 E C 2.090 178.771 176.600 0.135 0.000 1.000 536 E CA 2.073 58.597 56.400 0.207 0.000 0.804 536 E CB -0.232 29.550 29.700 0.137 0.000 0.740 536 E HN 0.359 nan 8.360 nan 0.000 0.454 537 T N 0.995 115.583 114.554 0.056 0.000 2.777 537 T HA -0.152 4.198 4.350 0.000 0.000 0.266 537 T C 1.816 176.520 174.700 0.007 0.000 1.040 537 T CA 1.126 63.239 62.100 0.023 0.000 1.141 537 T CB -0.150 68.710 68.868 -0.015 0.000 0.868 537 T HN 0.189 nan 8.240 nan 0.000 0.444 538 M N 0.025 119.586 119.600 -0.065 0.000 2.080 538 M HA -0.153 4.327 4.480 0.000 0.000 0.260 538 M C 1.898 178.181 176.300 -0.028 0.000 1.068 538 M CA 1.836 57.066 55.300 -0.117 0.000 1.109 538 M CB -0.256 32.178 32.600 -0.278 0.000 1.342 538 M HN 0.216 nan 8.290 nan 0.000 0.405 539 Y N 0.167 120.522 120.300 0.092 0.000 2.224 539 Y HA -0.084 4.466 4.550 0.000 0.000 0.289 539 Y C 2.647 178.576 175.900 0.048 0.000 1.146 539 Y CA 1.200 59.344 58.100 0.073 0.000 1.182 539 Y CB -1.338 37.169 38.460 0.078 0.000 0.983 539 Y HN 0.371 nan 8.280 nan 0.000 0.524 540 A N 0.126 123.065 122.820 0.199 0.000 1.873 540 A HA -0.115 4.205 4.320 0.000 0.000 0.215 540 A C 1.866 179.504 177.584 0.090 0.000 1.186 540 A CA 1.611 53.720 52.037 0.120 0.000 0.616 540 A CB -0.339 18.716 19.000 0.092 0.000 0.823 540 A HN 0.312 nan 8.150 nan 0.000 0.442 541 E N 0.253 120.499 120.200 0.077 0.000 2.476 541 E HA 0.047 4.397 4.350 0.000 0.000 0.191 541 E C -0.560 176.076 176.600 0.060 0.000 1.064 541 E CA 0.304 56.741 56.400 0.061 0.000 0.866 541 E CB -0.394 29.336 29.700 0.051 0.000 0.952 541 E HN 0.716 nan 8.360 nan 0.000 0.492 542 E N 0.127 120.376 120.200 0.083 0.000 2.252 542 E HA -0.164 4.186 4.350 0.000 0.000 0.218 542 E C 0.360 176.993 176.600 0.055 0.000 1.253 542 E CA 0.468 56.919 56.400 0.085 0.000 0.705 542 E CB -1.649 28.091 29.700 0.066 0.000 1.172 542 E HN 0.321 nan 8.360 nan 0.000 0.369 543 G N 0.336 109.159 108.800 0.037 0.000 2.521 543 G HA2 0.607 4.567 3.960 0.000 0.000 0.323 543 G HA3 0.607 4.567 3.960 0.000 0.000 0.323 543 G C 0.852 175.752 174.900 -0.000 0.000 1.211 543 G CA -0.316 44.788 45.100 0.007 0.000 0.979 543 G HN 0.299 nan 8.290 nan 0.000 0.490 544 I N -2.682 117.873 120.570 -0.024 0.000 4.082 544 I HA 0.524 4.694 4.170 0.000 0.000 0.337 544 I C 0.588 176.679 176.117 -0.043 0.000 1.352 544 I CA -0.251 61.038 61.300 -0.019 0.000 1.097 544 I CB 0.692 38.681 38.000 -0.019 0.000 1.048 544 I HN 0.510 nan 8.210 nan 0.000 0.393 545 G N 1.653 110.415 108.800 -0.064 0.000 2.704 545 G HA2 0.651 4.611 3.960 0.000 0.000 0.293 545 G HA3 0.651 4.611 3.960 0.000 0.000 0.293 545 G C -2.212 172.655 174.900 -0.056 0.000 1.421 545 G CA -0.558 44.507 45.100 -0.059 0.000 0.870 545 G HN 0.082 nan 8.290 nan 0.000 0.492 546 L N 0.656 121.827 121.223 -0.087 0.000 2.526 546 L HA 0.842 5.182 4.340 0.000 0.000 0.263 546 L C -0.272 176.533 176.870 -0.108 0.000 0.943 546 L CA -0.415 54.359 54.840 -0.110 0.000 0.859 546 L CB 1.974 43.937 42.059 -0.161 0.000 1.313 546 L HN 1.094 nan 8.230 nan 0.000 0.406 547 A N 3.200 125.950 122.820 -0.117 0.000 2.324 547 A HA 0.764 5.084 4.320 0.000 0.000 0.330 547 A C 1.033 178.543 177.584 -0.124 0.000 1.165 547 A CA -0.002 51.992 52.037 -0.073 0.000 0.813 547 A CB 1.397 20.426 19.000 0.047 0.000 1.197 547 A HN 1.285 nan 8.150 nan 0.000 0.484 548 A N 1.226 123.983 122.820 -0.105 0.000 1.958 548 A HA -0.167 4.153 4.320 0.000 0.000 0.221 548 A C 2.252 179.721 177.584 -0.192 0.000 1.178 548 A CA 2.867 54.822 52.037 -0.137 0.000 0.642 548 A CB -1.230 17.701 19.000 -0.114 0.000 0.816 548 A HN 1.649 nan 8.150 nan 0.000 0.453 549 T N -1.866 112.599 114.554 -0.148 0.000 2.929 549 T HA -0.185 4.165 4.350 0.000 0.000 0.271 549 T C 1.748 176.370 174.700 -0.130 0.000 1.085 549 T CA 1.824 63.828 62.100 -0.160 0.000 1.125 549 T CB -0.379 68.538 68.868 0.082 0.000 0.874 549 T HN 0.648 nan 8.240 nan 0.000 0.494 550 Q N 0.248 119.952 119.800 -0.160 0.000 2.331 550 Q HA 0.110 4.450 4.340 0.000 0.000 0.203 550 Q C 1.859 177.800 176.000 -0.099 0.000 0.944 550 Q CA 1.017 56.732 55.803 -0.147 0.000 0.892 550 Q CB 0.291 28.881 28.738 -0.246 0.000 0.983 550 Q HN 0.692 nan 8.270 nan 0.000 0.482 551 V N -2.826 117.012 119.914 -0.126 0.000 3.177 551 V HA 0.215 4.335 4.120 0.000 0.000 0.342 551 V C -0.233 175.786 176.094 -0.125 0.000 1.379 551 V CA 0.136 62.376 62.300 -0.101 0.000 1.191 551 V CB 0.127 31.895 31.823 -0.093 0.000 1.167 551 V HN 0.174 nan 8.190 nan 0.000 0.471 552 D N 0.358 120.654 120.400 -0.175 0.000 2.907 552 D HA -0.203 4.437 4.640 0.000 0.000 0.226 552 D C -0.282 175.793 176.300 -0.375 0.000 1.141 552 D CA 1.065 54.941 54.000 -0.207 0.000 0.779 552 D CB -1.408 39.379 40.800 -0.020 0.000 1.095 552 D HN 0.711 nan 8.370 nan 0.000 0.430 553 I N 1.283 121.562 120.570 -0.486 0.000 2.382 553 I HA 0.171 4.341 4.170 0.000 0.000 0.285 553 I C 0.257 176.081 176.117 -0.488 0.000 1.007 553 I CA -0.728 60.352 61.300 -0.367 0.000 1.142 553 I CB 1.404 39.296 38.000 -0.180 0.000 1.289 553 I HN 0.002 nan 8.210 nan 0.000 0.453 554 H N 6.749 125.814 119.070 -0.008 0.000 2.508 554 H HA 0.408 4.964 4.556 0.000 0.000 0.224 554 H C -0.583 174.744 175.328 -0.002 0.000 1.723 554 H CA -0.093 55.953 56.048 -0.004 0.000 1.251 554 H CB 0.232 29.992 29.762 -0.003 0.000 1.627 554 H HN 0.590 nan 8.280 nan 0.000 0.543 555 Q N 0.524 120.333 119.800 0.015 0.000 2.456 555 Q HA 0.400 4.740 4.340 0.000 0.000 0.283 555 Q C -0.104 175.901 176.000 0.008 0.000 1.084 555 Q CA -1.026 54.789 55.803 0.020 0.000 0.801 555 Q CB 2.598 31.340 28.738 0.005 0.000 1.434 555 Q HN 0.336 nan 8.270 nan 0.000 0.419 556 R N 1.417 121.925 120.500 0.014 0.000 3.268 556 R HA 0.313 4.653 4.340 0.000 0.000 0.217 556 R C -0.657 175.646 176.300 0.005 0.000 1.568 556 R CA 0.304 56.412 56.100 0.014 0.000 1.322 556 R CB -0.545 29.764 30.300 0.015 0.000 1.280 556 R HN 0.363 nan 8.270 nan 0.000 0.667 557 I N 3.070 123.635 120.570 -0.008 0.000 2.499 557 I HA 0.416 4.586 4.170 0.000 0.000 0.288 557 I C -0.373 175.721 176.117 -0.039 0.000 1.048 557 I CA -0.671 60.615 61.300 -0.022 0.000 1.062 557 I CB 2.069 40.045 38.000 -0.040 0.000 1.238 557 I HN 0.241 nan 8.210 nan 0.000 0.426 558 I N 6.365 126.912 120.570 -0.038 0.000 2.608 558 I HA 0.563 4.733 4.170 0.000 0.000 0.295 558 I C -0.701 175.339 176.117 -0.127 0.000 1.049 558 I CA -1.083 60.183 61.300 -0.056 0.000 1.063 558 I CB 2.409 40.413 38.000 0.006 0.000 1.248 558 I HN 0.274 nan 8.210 nan 0.000 0.424 559 V N 3.934 123.703 119.914 -0.242 0.000 2.680 559 V HA 0.729 4.849 4.120 0.000 0.000 0.309 559 V C -0.709 175.243 176.094 -0.235 0.000 1.052 559 V CA -0.537 61.506 62.300 -0.428 0.000 0.908 559 V CB 2.070 33.187 31.823 -1.176 0.000 1.001 559 V HN 0.607 nan 8.190 nan 0.000 0.431 560 I N 2.461 122.993 120.570 -0.063 0.000 2.769 560 I HA 0.632 4.802 4.170 0.000 0.000 0.298 560 I C -1.617 174.583 176.117 0.139 0.000 1.128 560 I CA -0.226 61.089 61.300 0.025 0.000 1.031 560 I CB 2.541 40.571 38.000 0.049 0.000 1.235 560 I HN 0.779 nan 8.210 nan 0.000 0.423 561 D N 4.031 124.490 120.400 0.098 0.000 2.375 561 D HA 0.246 4.886 4.640 0.000 0.000 0.241 561 D C -0.021 176.336 176.300 0.095 0.000 1.361 561 D CA -0.265 53.821 54.000 0.144 0.000 0.995 561 D CB 1.987 42.935 40.800 0.247 0.000 1.312 561 D HN 0.300 nan 8.370 nan 0.000 0.576 562 V N 1.498 121.453 119.914 0.069 0.000 3.621 562 V HA 0.244 4.364 4.120 0.000 0.000 0.285 562 V C 0.997 177.115 176.094 0.040 0.000 1.346 562 V CA 0.133 62.458 62.300 0.041 0.000 1.104 562 V CB -0.632 31.205 31.823 0.022 0.000 0.913 562 V HN 0.459 nan 8.190 nan 0.000 0.432 563 S N 0.521 116.254 115.700 0.054 0.000 2.579 563 S HA 0.192 4.662 4.470 0.000 0.000 0.275 563 S C 0.840 175.461 174.600 0.035 0.000 1.345 563 S CA 0.198 58.421 58.200 0.039 0.000 1.031 563 S CB 0.995 64.218 63.200 0.037 0.000 0.892 563 S HN 0.572 nan 8.310 nan 0.000 0.529 564 E N 1.453 121.664 120.200 0.019 0.000 2.152 564 E HA -0.091 4.259 4.350 0.000 0.000 0.192 564 E C 0.748 177.354 176.600 0.010 0.000 0.983 564 E CA 0.788 57.196 56.400 0.013 0.000 0.818 564 E CB -0.182 29.521 29.700 0.005 0.000 0.758 564 E HN 0.627 nan 8.360 nan 0.000 0.467 565 N N 0.625 119.327 118.700 0.004 0.000 2.230 565 N HA 0.047 4.787 4.740 0.000 0.000 0.202 565 N C -0.500 174.999 175.510 -0.018 0.000 1.119 565 N CA 0.078 53.121 53.050 -0.011 0.000 0.851 565 N CB 0.582 39.056 38.487 -0.021 0.000 0.990 565 N HN 0.014 nan 8.380 nan 0.000 0.497 566 R N 1.082 121.593 120.500 0.018 0.000 3.422 566 R HA -0.145 4.195 4.340 0.000 0.000 0.267 566 R C -0.747 175.533 176.300 -0.033 0.000 1.074 566 R CA 0.980 57.109 56.100 0.049 0.000 0.718 566 R CB -2.615 27.696 30.300 0.019 0.000 1.157 566 R HN 0.450 nan 8.270 nan 0.000 0.440 567 D N -1.554 118.838 120.400 -0.014 0.000 2.540 567 D HA 0.177 4.817 4.640 0.000 0.000 0.229 567 D C -0.248 176.041 176.300 -0.019 0.000 1.250 567 D CA -0.294 53.676 54.000 -0.051 0.000 0.817 567 D CB 0.580 41.342 40.800 -0.062 0.000 1.060 567 D HN 0.199 nan 8.370 nan 0.000 0.508 568 E N 0.513 120.731 120.200 0.029 0.000 2.145 568 E HA 0.467 4.817 4.350 0.000 0.000 0.262 568 E C -0.844 175.789 176.600 0.055 0.000 0.883 568 E CA -0.462 55.952 56.400 0.023 0.000 0.748 568 E CB 1.303 31.018 29.700 0.025 0.000 1.140 568 E HN 0.010 nan 8.360 nan 0.000 0.417 569 R N 2.470 122.968 120.500 -0.002 0.000 2.393 569 R HA 0.599 4.940 4.340 0.000 0.000 0.310 569 R C -1.068 175.294 176.300 0.103 0.000 0.968 569 R CA -0.893 55.211 56.100 0.008 0.000 0.867 569 R CB 1.089 31.171 30.300 -0.363 0.000 1.124 569 R HN 0.293 nan 8.270 nan 0.000 0.450 570 L N 3.084 124.463 121.223 0.260 0.000 2.381 570 L HA 0.529 4.869 4.340 0.000 0.000 0.274 570 L C -1.420 175.607 176.870 0.262 0.000 0.988 570 L CA -0.664 54.290 54.840 0.191 0.000 0.824 570 L CB 2.242 44.384 42.059 0.138 0.000 1.263 570 L HN 0.369 nan 8.230 nan 0.000 0.410 571 V N 6.048 126.088 119.914 0.211 0.000 2.448 571 V HA 0.496 4.616 4.120 0.000 0.000 0.295 571 V C -0.397 175.846 176.094 0.250 0.000 1.025 571 V CA -0.556 61.856 62.300 0.187 0.000 0.859 571 V CB 1.660 33.600 31.823 0.195 0.000 0.988 571 V HN 0.577 nan 8.190 nan 0.000 0.431 572 L N 6.058 127.385 121.223 0.173 0.000 2.318 572 L HA 0.604 4.944 4.340 0.000 0.000 0.277 572 L C -0.622 176.295 176.870 0.077 0.000 1.008 572 L CA -0.226 54.709 54.840 0.158 0.000 0.846 572 L CB 1.291 43.407 42.059 0.094 0.000 1.220 572 L HN 0.467 nan 8.230 nan 0.000 0.423 573 I N 3.889 124.510 120.570 0.084 0.000 2.353 573 I HA 0.281 4.451 4.170 0.000 0.000 0.293 573 I C 0.028 176.151 176.117 0.010 0.000 0.992 573 I CA -0.359 60.966 61.300 0.041 0.000 1.268 573 I CB 1.084 39.116 38.000 0.053 0.000 1.387 573 I HN 0.647 nan 8.210 nan 0.000 0.478 574 N N 3.582 122.281 118.700 -0.001 0.000 2.780 574 N HA -0.106 4.634 4.740 0.000 0.000 0.247 574 N C -2.476 173.009 175.510 -0.041 0.000 1.076 574 N CA 0.220 53.261 53.050 -0.015 0.000 0.688 574 N CB -1.194 37.286 38.487 -0.012 0.000 0.957 574 N HN 0.383 nan 8.380 nan 0.000 0.551 575 P HA 0.202 nan 4.420 nan 0.000 0.285 575 P C -0.445 176.824 177.300 -0.052 0.000 1.259 575 P CA 0.027 63.084 63.100 -0.072 0.000 0.794 575 P CB 0.909 32.579 31.700 -0.050 0.000 0.940 576 E N 2.676 122.836 120.200 -0.067 0.000 2.222 576 E HA 0.408 4.758 4.350 0.000 0.000 0.267 576 E C -0.958 175.614 176.600 -0.045 0.000 0.884 576 E CA -1.331 55.042 56.400 -0.045 0.000 0.764 576 E CB 1.504 31.180 29.700 -0.041 0.000 1.169 576 E HN 0.186 nan 8.360 nan 0.000 0.413 577 L N 4.491 125.698 121.223 -0.026 0.000 2.369 577 L HA 0.113 4.453 4.340 0.000 0.000 0.279 577 L C 0.240 177.098 176.870 -0.020 0.000 1.108 577 L CA 0.169 54.997 54.840 -0.020 0.000 0.852 577 L CB 0.259 42.313 42.059 -0.007 0.000 1.169 577 L HN 0.824 nan 8.230 nan 0.000 0.452 578 L N 3.992 125.201 121.223 -0.023 0.000 2.168 578 L HA 0.177 4.517 4.340 0.000 0.000 0.203 578 L C 0.409 177.272 176.870 -0.010 0.000 1.078 578 L CA 0.465 55.294 54.840 -0.018 0.000 0.780 578 L CB -0.150 41.896 42.059 -0.022 0.000 0.939 578 L HN 0.758 nan 8.230 nan 0.000 0.451 579 E N -0.140 120.055 120.200 -0.008 0.000 2.416 579 E HA 0.472 4.822 4.350 0.000 0.000 0.280 579 E C -1.467 175.131 176.600 -0.002 0.000 1.055 579 E CA -1.062 55.336 56.400 -0.004 0.000 0.825 579 E CB 1.802 31.501 29.700 -0.002 0.000 1.312 579 E HN 0.020 nan 8.360 nan 0.000 0.452 580 K N -0.213 120.186 120.400 -0.001 0.000 2.509 580 K HA 0.793 5.114 4.320 0.000 0.000 0.266 580 K C -1.201 175.398 176.600 -0.002 0.000 0.987 580 K CA -0.836 55.450 56.287 -0.001 0.000 0.868 580 K CB 2.204 34.703 32.500 -0.002 0.000 1.421 580 K HN 0.744 nan 8.250 nan 0.000 0.444 581 S N -0.702 114.997 115.700 -0.003 0.000 2.567 581 S HA 0.788 5.258 4.470 0.000 0.000 0.270 581 S C -0.063 174.533 174.600 -0.006 0.000 1.152 581 S CA -0.154 58.044 58.200 -0.004 0.000 0.835 581 S CB 1.165 64.364 63.200 -0.002 0.000 1.115 581 S HN 1.738 nan 8.310 nan 0.000 0.459 582 G N 0.562 109.358 108.800 -0.007 0.000 2.757 582 G HA2 0.321 4.281 3.960 0.000 0.000 0.638 582 G HA3 0.321 4.281 3.960 0.000 0.000 0.638 582 G C -1.106 173.786 174.900 -0.014 0.000 1.344 582 G CA -0.050 45.044 45.100 -0.009 0.000 0.855 582 G HN 1.856 nan 8.290 nan 0.000 0.537 583 E N -0.735 119.455 120.200 -0.017 0.000 2.335 583 E HA 0.733 5.083 4.350 0.000 0.000 0.280 583 E C -0.308 176.275 176.600 -0.027 0.000 0.918 583 E CA -0.107 56.278 56.400 -0.025 0.000 0.765 583 E CB 1.404 31.090 29.700 -0.023 0.000 1.218 583 E HN 1.292 nan 8.360 nan 0.000 0.425 584 T N -0.297 114.234 114.554 -0.037 0.000 2.669 584 T HA 0.932 5.282 4.350 0.000 0.000 0.283 584 T C -0.061 174.608 174.700 -0.053 0.000 1.019 584 T CA -0.765 61.312 62.100 -0.039 0.000 1.039 584 T CB 1.908 70.754 68.868 -0.037 0.000 1.374 584 T HN 0.831 nan 8.240 nan 0.000 0.523 585 G N 0.343 109.112 108.800 -0.053 0.000 2.657 585 G HA2 0.553 4.513 3.960 0.000 0.000 0.303 585 G HA3 0.553 4.513 3.960 0.000 0.000 0.303 585 G C -1.125 173.739 174.900 -0.061 0.000 1.457 585 G CA -0.898 44.162 45.100 -0.067 0.000 0.982 585 G HN 1.014 nan 8.290 nan 0.000 0.583 586 I N -1.857 118.669 120.570 -0.075 0.000 3.237 586 I HA 0.698 4.868 4.170 0.000 0.000 0.308 586 I C -0.165 175.892 176.117 -0.100 0.000 1.093 586 I CA -1.383 59.872 61.300 -0.075 0.000 1.001 586 I CB 1.854 39.810 38.000 -0.073 0.000 1.245 586 I HN 0.320 nan 8.210 nan 0.000 0.485 587 E N 2.268 122.409 120.200 -0.099 0.000 2.003 587 E HA 0.198 4.548 4.350 0.000 0.000 0.279 587 E C -0.945 175.538 176.600 -0.195 0.000 1.132 587 E CA -0.127 56.195 56.400 -0.130 0.000 0.888 587 E CB 0.442 30.091 29.700 -0.086 0.000 1.056 587 E HN 0.491 nan 8.360 nan 0.000 0.399 588 E N 1.556 121.560 120.200 -0.328 0.000 2.283 588 E HA 0.462 4.812 4.350 0.000 0.000 0.271 588 E C 0.212 176.500 176.600 -0.521 0.000 1.031 588 E CA -0.588 55.574 56.400 -0.397 0.000 0.868 588 E CB 1.500 30.956 29.700 -0.406 0.000 1.094 588 E HN 0.487 nan 8.360 nan 0.000 0.401 589 G N 0.015 108.651 108.800 -0.273 0.000 3.013 589 G HA2 0.568 4.528 3.960 0.000 0.000 0.278 589 G HA3 0.568 4.528 3.960 0.000 0.000 0.278 589 G C -1.466 173.518 174.900 0.141 0.000 1.353 589 G CA -0.434 44.619 45.100 -0.078 0.000 1.043 589 G HN 0.608 nan 8.290 nan 0.000 0.523 590 C N -0.310 119.148 119.300 0.263 0.000 3.113 590 C HA 0.378 4.838 4.460 0.000 0.000 0.376 590 C C 1.378 176.470 174.990 0.169 0.000 1.077 590 C CA -0.652 58.570 59.018 0.340 0.000 1.253 590 C CB 0.236 28.322 27.740 0.577 0.000 1.637 590 C HN 0.724 nan 8.230 nan 0.000 0.535 591 L N 2.837 124.125 121.223 0.109 0.000 2.353 591 L HA -0.026 4.314 4.340 0.000 0.000 0.220 591 L C 2.048 178.895 176.870 -0.038 0.000 1.133 591 L CA 1.378 56.236 54.840 0.030 0.000 0.798 591 L CB -0.301 41.776 42.059 0.029 0.000 0.922 591 L HN 0.781 nan 8.230 nan 0.000 0.445 592 S N -0.554 115.151 115.700 0.009 0.000 2.575 592 S HA 0.274 4.744 4.470 0.000 0.000 0.215 592 S C 0.871 175.411 174.600 -0.100 0.000 0.966 592 S CA 0.160 58.348 58.200 -0.019 0.000 0.911 592 S CB 0.246 63.481 63.200 0.058 0.000 0.780 592 S HN 0.236 nan 8.310 nan 0.000 0.514 593 I N 3.103 123.632 120.570 -0.069 0.000 2.782 593 I HA 0.234 4.404 4.170 0.000 0.000 0.279 593 I C -2.740 173.353 176.117 -0.040 0.000 1.247 593 I CA -2.117 59.148 61.300 -0.058 0.000 1.062 593 I CB 1.529 39.515 38.000 -0.023 0.000 1.421 593 I HN -0.144 nan 8.210 nan 0.000 0.558 594 P HA 0.062 nan 4.420 nan 0.000 0.265 594 P C 0.071 177.362 177.300 -0.015 0.000 1.222 594 P CA 0.732 63.764 63.100 -0.113 0.000 0.767 594 P CB 0.738 32.324 31.700 -0.191 0.000 0.801 595 E N -0.667 119.544 120.200 0.018 0.000 3.763 595 E HA -0.149 4.201 4.350 0.000 0.000 0.319 595 E C -0.246 176.388 176.600 0.058 0.000 0.804 595 E CA 0.614 57.035 56.400 0.034 0.000 1.196 595 E CB -0.851 28.864 29.700 0.024 0.000 1.607 595 E HN 0.588 nan 8.360 nan 0.000 0.431 596 Q N 0.486 120.346 119.800 0.100 0.000 2.282 596 Q HA 0.551 4.891 4.340 0.000 0.000 0.260 596 Q C -0.142 175.983 176.000 0.208 0.000 0.964 596 Q CA -0.116 55.778 55.803 0.152 0.000 0.880 596 Q CB 1.668 30.511 28.738 0.174 0.000 1.286 596 Q HN 0.140 nan 8.270 nan 0.000 0.445 597 R N 0.455 121.038 120.500 0.138 0.000 2.686 597 R HA 0.910 5.250 4.340 0.000 0.000 0.283 597 R C -1.125 175.192 176.300 0.028 0.000 0.978 597 R CA -0.783 55.328 56.100 0.020 0.000 0.897 597 R CB 2.251 32.530 30.300 -0.035 0.000 1.192 597 R HN 0.695 nan 8.270 nan 0.000 0.457 598 A N 2.411 125.167 122.820 -0.108 0.000 2.587 598 A HA 0.497 4.817 4.320 0.000 0.000 0.293 598 A C -1.575 175.943 177.584 -0.111 0.000 1.087 598 A CA -0.760 51.275 52.037 -0.004 0.000 0.692 598 A CB 1.653 20.789 19.000 0.226 0.000 1.291 598 A HN 0.696 nan 8.150 nan 0.000 0.407 599 L N 1.637 122.837 121.223 -0.040 0.000 2.305 599 L HA 0.726 5.066 4.340 0.000 0.000 0.281 599 L C -1.260 175.593 176.870 -0.028 0.000 1.085 599 L CA -0.440 54.365 54.840 -0.058 0.000 0.813 599 L CB 1.022 43.059 42.059 -0.037 0.000 1.157 599 L HN 0.491 nan 8.230 nan 0.000 0.436 600 V N 6.219 126.089 119.914 -0.074 0.000 2.638 600 V HA 0.444 4.564 4.120 0.000 0.000 0.306 600 V C -2.194 173.795 176.094 -0.175 0.000 1.052 600 V CA -1.721 60.518 62.300 -0.102 0.000 0.885 600 V CB 2.310 34.074 31.823 -0.099 0.000 0.999 600 V HN 0.734 nan 8.190 nan 0.000 0.424 601 P HA 0.287 nan 4.420 nan 0.000 0.267 601 P C -0.825 176.338 177.300 -0.227 0.000 1.205 601 P CA -0.019 62.982 63.100 -0.166 0.000 0.765 601 P CB 0.372 32.001 31.700 -0.118 0.000 0.828 602 R N 1.699 122.114 120.500 -0.141 0.000 2.808 602 R HA 0.707 5.047 4.340 0.000 0.000 0.272 602 R C -0.587 175.673 176.300 -0.068 0.000 0.995 602 R CA -1.219 54.810 56.100 -0.117 0.000 0.917 602 R CB 1.672 31.915 30.300 -0.095 0.000 1.217 602 R HN 0.444 nan 8.270 nan 0.000 0.471 603 A N 0.696 123.487 122.820 -0.048 0.000 2.462 603 A HA 0.077 4.397 4.320 0.000 0.000 0.243 603 A C 1.132 178.701 177.584 -0.025 0.000 1.076 603 A CA 0.047 52.067 52.037 -0.028 0.000 0.773 603 A CB 0.284 19.274 19.000 -0.017 0.000 1.010 603 A HN 0.874 nan 8.150 nan 0.000 0.493 604 E N 1.205 121.394 120.200 -0.019 0.000 2.112 604 E HA -0.031 4.319 4.350 0.000 0.000 0.190 604 E C 0.075 176.670 176.600 -0.009 0.000 0.979 604 E CA 0.871 57.261 56.400 -0.016 0.000 0.814 604 E CB 0.052 29.744 29.700 -0.014 0.000 0.762 604 E HN 0.668 nan 8.360 nan 0.000 0.460 605 K N 0.012 120.408 120.400 -0.006 0.000 2.385 605 K HA 0.568 4.888 4.320 0.000 0.000 0.248 605 K C -1.534 175.066 176.600 0.000 0.000 0.955 605 K CA -0.823 55.464 56.287 -0.001 0.000 0.816 605 K CB 3.091 35.592 32.500 0.001 0.000 1.250 605 K HN -0.156 nan 8.250 nan 0.000 0.434 606 V N 1.914 121.830 119.914 0.005 0.000 2.891 606 V HA 0.277 4.397 4.120 0.000 0.000 0.304 606 V C -1.671 174.428 176.094 0.008 0.000 1.171 606 V CA -0.786 61.516 62.300 0.005 0.000 0.943 606 V CB 2.310 34.137 31.823 0.006 0.000 1.037 606 V HN 0.738 nan 8.190 nan 0.000 0.427 607 K N 6.252 126.653 120.400 0.002 0.000 2.323 607 K HA 0.819 5.139 4.320 0.000 0.000 0.259 607 K C -0.920 175.671 176.600 -0.016 0.000 0.947 607 K CA -0.478 55.809 56.287 -0.000 0.000 0.819 607 K CB 1.539 34.039 32.500 0.000 0.000 1.109 607 K HN 0.724 nan 8.250 nan 0.000 0.429 608 I N -0.631 119.921 120.570 -0.029 0.000 2.957 608 I HA 0.667 4.837 4.170 0.000 0.000 0.310 608 I C -1.131 174.904 176.117 -0.137 0.000 1.063 608 I CA -1.293 59.964 61.300 -0.071 0.000 1.033 608 I CB 2.254 40.210 38.000 -0.073 0.000 1.230 608 I HN 0.636 nan 8.210 nan 0.000 0.447 609 R N 2.676 123.067 120.500 -0.182 0.000 2.561 609 R HA 0.880 5.220 4.340 0.000 0.000 0.297 609 R C -1.397 174.692 176.300 -0.351 0.000 0.969 609 R CA -0.331 55.612 56.100 -0.261 0.000 0.879 609 R CB 2.012 32.226 30.300 -0.144 0.000 1.178 609 R HN 1.053 nan 8.270 nan 0.000 0.445 610 A N 3.989 126.437 122.820 -0.619 0.000 2.568 610 A HA 0.592 4.912 4.320 0.000 0.000 0.291 610 A C -1.731 175.626 177.584 -0.377 0.000 1.159 610 A CA -0.824 50.922 52.037 -0.485 0.000 0.679 610 A CB 1.210 19.925 19.000 -0.474 0.000 1.285 610 A HN 0.568 nan 8.150 nan 0.000 0.428 611 L N 1.248 122.435 121.223 -0.060 0.000 2.331 611 L HA 0.460 4.800 4.340 0.000 0.000 0.275 611 L C -0.141 176.940 176.870 0.351 0.000 1.022 611 L CA -0.976 53.951 54.840 0.145 0.000 0.812 611 L CB 1.542 43.652 42.059 0.085 0.000 1.257 611 L HN 0.968 nan 8.230 nan 0.000 0.435 612 D N 0.785 121.418 120.400 0.389 0.000 2.469 612 D HA 0.090 4.730 4.640 0.000 0.000 0.278 612 D C 0.915 177.302 176.300 0.145 0.000 1.231 612 D CA -0.533 53.622 54.000 0.258 0.000 1.075 612 D CB 0.517 41.353 40.800 0.061 0.000 1.121 612 D HN 0.363 nan 8.370 nan 0.000 0.571 613 R N -1.036 119.523 120.500 0.098 0.000 2.189 613 R HA -0.071 4.269 4.340 0.000 0.000 0.223 613 R C 0.129 176.468 176.300 0.065 0.000 1.092 613 R CA 0.956 57.107 56.100 0.086 0.000 0.989 613 R CB -0.016 30.335 30.300 0.085 0.000 0.876 613 R HN 0.393 nan 8.270 nan 0.000 0.457 614 D N -0.902 119.533 120.400 0.058 0.000 2.340 614 D HA 0.115 4.755 4.640 0.000 0.000 0.217 614 D C 0.709 177.041 176.300 0.054 0.000 1.081 614 D CA 0.750 54.779 54.000 0.047 0.000 0.842 614 D CB 0.814 41.635 40.800 0.035 0.000 0.934 614 D HN 0.422 nan 8.370 nan 0.000 0.511 615 G N 1.711 110.553 108.800 0.071 0.000 2.168 615 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 615 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 615 G C 0.188 175.134 174.900 0.075 0.000 0.997 615 G CA 0.057 45.198 45.100 0.069 0.000 0.708 615 G HN 0.128 nan 8.290 nan 0.000 0.520 616 K N 1.105 121.561 120.400 0.094 0.000 2.258 616 K HA 0.399 4.720 4.320 0.000 0.000 0.284 616 K C -2.235 174.470 176.600 0.175 0.000 1.051 616 K CA -2.156 54.194 56.287 0.106 0.000 0.923 616 K CB 1.668 34.220 32.500 0.087 0.000 1.046 616 K HN 0.216 nan 8.250 nan 0.000 0.474 617 P HA 0.207 nan 4.420 nan 0.000 0.275 617 P C -0.795 176.641 177.300 0.226 0.000 1.227 617 P CA -0.267 62.906 63.100 0.122 0.000 0.781 617 P CB 0.326 32.053 31.700 0.044 0.000 0.906 618 F N -1.192 118.768 119.950 0.016 0.000 2.626 618 F HA 0.657 5.184 4.527 0.000 0.000 0.311 618 F C -0.811 174.998 175.800 0.015 0.000 1.088 618 F CA -1.348 56.661 58.000 0.016 0.000 0.949 618 F CB 1.481 40.492 39.000 0.018 0.000 1.322 618 F HN 0.164 nan 8.300 nan 0.000 0.461 619 E N 1.513 121.800 120.200 0.146 0.000 2.202 619 E HA 0.651 5.001 4.350 0.000 0.000 0.272 619 E C -1.904 174.803 176.600 0.179 0.000 0.951 619 E CA -1.179 55.245 56.400 0.041 0.000 0.813 619 E CB 2.710 32.431 29.700 0.035 0.000 1.151 619 E HN 0.649 nan 8.360 nan 0.000 0.398 620 L N 2.105 123.387 121.223 0.097 0.000 2.516 620 L HA 0.315 4.655 4.340 0.000 0.000 0.267 620 L C -1.312 175.601 176.870 0.071 0.000 0.957 620 L CA -0.295 54.633 54.840 0.148 0.000 0.860 620 L CB 1.953 44.163 42.059 0.251 0.000 1.265 620 L HN 0.491 nan 8.230 nan 0.000 0.403 621 E N 3.449 123.687 120.200 0.063 0.000 2.156 621 E HA 0.805 5.156 4.350 0.000 0.000 0.279 621 E C -1.190 175.435 176.600 0.042 0.000 0.965 621 E CA -0.379 56.045 56.400 0.040 0.000 0.789 621 E CB 1.393 31.113 29.700 0.032 0.000 1.098 621 E HN 0.812 nan 8.360 nan 0.000 0.397 622 A N 4.269 127.109 122.820 0.033 0.000 2.401 622 A HA 0.667 4.987 4.320 0.000 0.000 0.310 622 A C -1.273 176.322 177.584 0.019 0.000 1.075 622 A CA -0.749 51.307 52.037 0.031 0.000 0.746 622 A CB 1.292 20.315 19.000 0.039 0.000 1.277 622 A HN 0.768 nan 8.150 nan 0.000 0.425 623 D N -0.401 120.008 120.400 0.015 0.000 2.867 623 D HA 0.714 5.354 4.640 0.000 0.000 0.308 623 D C 0.667 176.968 176.300 0.003 0.000 1.202 623 D CA 0.271 54.275 54.000 0.006 0.000 1.035 623 D CB 0.076 40.878 40.800 0.004 0.000 1.427 623 D HN 1.840 nan 8.370 nan 0.000 0.570 624 G N -0.513 108.285 108.800 -0.004 0.000 2.574 624 G HA2 -0.313 3.647 3.960 0.000 0.000 0.282 624 G HA3 -0.313 3.647 3.960 0.000 0.000 0.282 624 G C 0.886 175.779 174.900 -0.012 0.000 1.257 624 G CA 0.309 45.404 45.100 -0.008 0.000 0.956 624 G HN 0.761 nan 8.290 nan 0.000 0.560 625 L N -0.167 121.048 121.223 -0.014 0.000 2.042 625 L HA -0.040 4.300 4.340 0.000 0.000 0.210 625 L C 3.001 179.863 176.870 -0.014 0.000 1.076 625 L CA 2.172 56.999 54.840 -0.021 0.000 0.749 625 L CB -0.472 41.575 42.059 -0.020 0.000 0.893 625 L HN 0.614 nan 8.230 nan 0.000 0.432 626 L N -0.501 120.722 121.223 0.000 0.000 2.012 626 L HA -0.239 4.101 4.340 0.000 0.000 0.210 626 L C 2.715 179.593 176.870 0.014 0.000 1.073 626 L CA 1.719 56.566 54.840 0.013 0.000 0.748 626 L CB -0.518 41.557 42.059 0.026 0.000 0.891 626 L HN 0.329 nan 8.230 nan 0.000 0.431 627 A N 0.216 123.041 122.820 0.009 0.000 1.883 627 A HA -0.245 4.075 4.320 0.000 0.000 0.217 627 A C 2.078 179.663 177.584 0.003 0.000 1.186 627 A CA 1.860 53.902 52.037 0.008 0.000 0.624 627 A CB -0.731 18.270 19.000 0.002 0.000 0.822 627 A HN 0.487 nan 8.150 nan 0.000 0.444 628 I N -0.999 119.565 120.570 -0.011 0.000 2.286 628 I HA -0.287 3.883 4.170 0.000 0.000 0.248 628 I C 2.659 178.774 176.117 -0.004 0.000 1.115 628 I CA 1.251 62.539 61.300 -0.019 0.000 1.392 628 I CB -0.324 37.651 38.000 -0.043 0.000 1.065 628 I HN 0.583 nan 8.210 nan 0.000 0.418 629 C N 0.931 120.221 119.300 -0.017 0.000 2.475 629 C HA -0.019 4.441 4.460 0.000 0.000 0.279 629 C C 2.713 177.727 174.990 0.040 0.000 1.322 629 C CA 0.264 59.264 59.018 -0.029 0.000 1.734 629 C CB -0.759 26.953 27.740 -0.046 0.000 2.005 629 C HN 0.398 nan 8.230 nan 0.000 0.495 630 I N 0.700 121.295 120.570 0.042 0.000 2.208 630 I HA -0.266 3.904 4.170 0.000 0.000 0.245 630 I C 2.703 178.861 176.117 0.069 0.000 1.097 630 I CA 1.781 63.115 61.300 0.057 0.000 1.363 630 I CB -0.513 37.514 38.000 0.045 0.000 1.051 630 I HN 0.495 nan 8.210 nan 0.000 0.413 631 Q N -0.640 119.196 119.800 0.060 0.000 2.083 631 Q HA -0.249 4.091 4.340 0.000 0.000 0.198 631 Q C 2.102 178.160 176.000 0.097 0.000 0.969 631 Q CA 1.595 57.432 55.803 0.057 0.000 0.838 631 Q CB -0.284 28.469 28.738 0.024 0.000 0.900 631 Q HN 0.597 nan 8.270 nan 0.000 0.436 632 H N 0.563 119.630 119.070 -0.004 0.000 2.352 632 H HA -0.136 4.420 4.556 0.000 0.000 0.299 632 H C 1.722 177.037 175.328 -0.022 0.000 1.097 632 H CA 1.539 57.584 56.048 -0.006 0.000 1.311 632 H CB 0.425 30.196 29.762 0.015 0.000 1.377 632 H HN 0.107 nan 8.280 nan 0.000 0.504 633 E N 0.377 120.758 120.200 0.301 0.000 2.072 633 E HA -0.127 4.223 4.350 0.000 0.000 0.190 633 E C 2.357 179.050 176.600 0.155 0.000 0.982 633 E CA 0.964 57.546 56.400 0.303 0.000 0.803 633 E CB -0.214 29.620 29.700 0.224 0.000 0.755 633 E HN 0.650 nan 8.360 nan 0.000 0.453 634 M N 0.757 120.411 119.600 0.091 0.000 2.279 634 M HA -0.148 4.332 4.480 0.000 0.000 0.264 634 M C 1.476 177.793 176.300 0.028 0.000 1.062 634 M CA 1.026 56.359 55.300 0.055 0.000 1.099 634 M CB -0.223 32.400 32.600 0.039 0.000 1.394 634 M HN -0.089 nan 8.290 nan 0.000 0.426 635 D N -0.176 120.216 120.400 -0.014 0.000 2.123 635 D HA -0.173 4.467 4.640 0.000 0.000 0.196 635 D C 1.914 178.145 176.300 -0.115 0.000 0.992 635 D CA 1.202 55.158 54.000 -0.073 0.000 0.833 635 D CB -0.343 40.390 40.800 -0.111 0.000 0.954 635 D HN 0.355 nan 8.370 nan 0.000 0.455 636 H N 0.069 119.139 119.070 0.000 0.000 2.390 636 H HA -0.075 4.481 4.556 0.000 0.000 0.298 636 H C 2.207 177.546 175.328 0.018 0.000 1.106 636 H CA 0.723 56.772 56.048 0.002 0.000 1.297 636 H CB -0.378 29.395 29.762 0.017 0.000 1.375 636 H HN 0.237 nan 8.280 nan 0.000 0.509 637 L N 0.958 122.259 121.223 0.131 0.000 2.456 637 L HA -0.069 4.271 4.340 0.000 0.000 0.224 637 L C 1.676 178.585 176.870 0.064 0.000 1.148 637 L CA 0.650 55.546 54.840 0.092 0.000 0.825 637 L CB -0.018 42.080 42.059 0.065 0.000 0.937 637 L HN 0.141 nan 8.230 nan 0.000 0.450 638 V N -4.559 115.380 119.914 0.042 0.000 3.070 638 V HA 0.548 4.668 4.120 0.000 0.000 0.345 638 V C 1.061 177.158 176.094 0.006 0.000 1.403 638 V CA 0.122 62.433 62.300 0.019 0.000 1.155 638 V CB -0.071 31.754 31.823 0.004 0.000 1.140 638 V HN 0.353 nan 8.190 nan 0.000 0.505 639 G N 0.824 109.641 108.800 0.027 0.000 2.160 639 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 639 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 639 G C 0.085 174.967 174.900 -0.031 0.000 1.008 639 G CA 0.603 45.712 45.100 0.016 0.000 0.724 639 G HN 0.650 nan 8.290 nan 0.000 0.514 640 K N -0.336 120.022 120.400 -0.069 0.000 2.130 640 K HA 0.733 5.053 4.320 0.000 0.000 0.268 640 K C 0.384 176.869 176.600 -0.192 0.000 0.983 640 K CA -0.530 55.675 56.287 -0.136 0.000 0.893 640 K CB 1.494 33.907 32.500 -0.145 0.000 1.066 640 K HN 0.211 nan 8.250 nan 0.000 0.450 641 L N 2.191 123.298 121.223 -0.193 0.000 2.303 641 L HA 0.382 4.722 4.340 0.000 0.000 0.266 641 L C 1.108 177.893 176.870 -0.141 0.000 1.011 641 L CA -0.841 53.871 54.840 -0.213 0.000 0.818 641 L CB 0.693 42.633 42.059 -0.198 0.000 1.326 641 L HN 0.675 nan 8.230 nan 0.000 0.435 642 F N 0.403 120.317 119.950 -0.061 0.000 2.365 642 F HA -0.101 4.426 4.527 0.000 0.000 0.300 642 F C 2.023 177.920 175.800 0.162 0.000 1.090 642 F CA 0.841 58.919 58.000 0.131 0.000 1.408 642 F CB -0.570 38.483 39.000 0.089 0.000 1.060 642 F HN 0.499 nan 8.300 nan 0.000 0.534 643 M N -0.368 118.938 119.600 -0.491 0.000 2.476 643 M HA -0.003 4.478 4.480 0.000 0.000 0.262 643 M C 0.632 176.851 176.300 -0.134 0.000 1.079 643 M CA 1.530 56.647 55.300 -0.306 0.000 1.104 643 M CB -0.786 31.545 32.600 -0.448 0.000 1.409 643 M HN -0.074 nan 8.290 nan 0.000 0.467 644 D N 0.683 120.970 120.400 -0.188 0.000 2.264 644 D HA -0.103 4.537 4.640 0.000 0.000 0.208 644 D C 1.242 177.378 176.300 -0.273 0.000 0.966 644 D CA 1.313 55.158 54.000 -0.258 0.000 0.864 644 D CB -0.383 40.185 40.800 -0.386 0.000 0.933 644 D HN 0.564 nan 8.370 nan 0.000 0.499 645 Y N 0.175 120.477 120.300 0.002 0.000 2.511 645 Y HA 0.173 4.723 4.550 0.000 0.000 0.279 645 Y C 1.190 177.108 175.900 0.032 0.000 1.157 645 Y CA 0.067 58.183 58.100 0.026 0.000 1.300 645 Y CB 0.093 38.588 38.460 0.057 0.000 1.052 645 Y HN -0.130 nan 8.280 nan 0.000 0.529 646 L N -0.817 120.488 121.223 0.136 0.000 2.416 646 L HA 0.366 4.706 4.340 0.000 0.000 0.263 646 L C 0.744 177.642 176.870 0.047 0.000 1.065 646 L CA -1.184 53.718 54.840 0.103 0.000 0.798 646 L CB 0.733 42.856 42.059 0.107 0.000 1.267 646 L HN -0.084 nan 8.230 nan 0.000 0.467 647 S N -0.693 115.032 115.700 0.042 0.000 2.585 647 S HA 0.182 4.652 4.470 0.000 0.000 0.273 647 S C -1.975 172.630 174.600 0.008 0.000 1.339 647 S CA -0.987 57.226 58.200 0.022 0.000 1.028 647 S CB 0.904 64.118 63.200 0.024 0.000 0.906 647 S HN 0.385 nan 8.310 nan 0.000 0.528 648 P HA -0.152 nan 4.420 nan 0.000 0.216 648 P C 1.614 178.911 177.300 -0.005 0.000 1.154 648 P CA 0.749 63.844 63.100 -0.009 0.000 0.865 648 P CB 0.010 31.705 31.700 -0.009 0.000 0.789 649 L N -0.789 120.435 121.223 0.002 0.000 2.109 649 L HA -0.104 4.236 4.340 0.000 0.000 0.207 649 L C 1.877 178.753 176.870 0.009 0.000 1.086 649 L CA 1.944 56.786 54.840 0.005 0.000 0.760 649 L CB -0.675 41.388 42.059 0.008 0.000 0.910 649 L HN -0.040 nan 8.230 nan 0.000 0.437 650 K N 0.036 120.445 120.400 0.016 0.000 2.097 650 K HA -0.190 4.130 4.320 0.000 0.000 0.206 650 K C 1.927 178.535 176.600 0.013 0.000 1.049 650 K CA 1.280 57.582 56.287 0.025 0.000 0.933 650 K CB -0.201 32.325 32.500 0.043 0.000 0.717 650 K HN 0.556 nan 8.250 nan 0.000 0.442 651 Q N 0.315 120.113 119.800 -0.003 0.000 2.167 651 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 651 Q C 2.167 178.151 176.000 -0.026 0.000 0.970 651 Q CA 1.109 56.896 55.803 -0.028 0.000 0.855 651 Q CB -0.037 28.676 28.738 -0.041 0.000 0.911 651 Q HN 0.185 nan 8.270 nan 0.000 0.438 652 Q N 1.223 121.014 119.800 -0.014 0.000 2.046 652 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 652 Q C 1.760 177.757 176.000 -0.006 0.000 0.975 652 Q CA 1.580 57.376 55.803 -0.012 0.000 0.836 652 Q CB 0.063 28.796 28.738 -0.007 0.000 0.896 652 Q HN 0.219 nan 8.270 nan 0.000 0.428 653 R N -0.390 120.110 120.500 0.001 0.000 2.120 653 R HA -0.070 4.270 4.340 0.000 0.000 0.234 653 R C 2.331 178.636 176.300 0.009 0.000 1.123 653 R CA 1.402 57.507 56.100 0.008 0.000 0.975 653 R CB -0.393 29.916 30.300 0.015 0.000 0.866 653 R HN 0.337 nan 8.270 nan 0.000 0.446 654 I N 0.366 120.937 120.570 0.003 0.000 2.202 654 I HA -0.270 3.900 4.170 0.000 0.000 0.242 654 I C 2.732 178.841 176.117 -0.013 0.000 1.091 654 I CA 1.206 62.505 61.300 -0.001 0.000 1.368 654 I CB -0.167 37.819 38.000 -0.024 0.000 1.058 654 I HN 0.090 nan 8.210 nan 0.000 0.410 655 R N 1.312 121.798 120.500 -0.023 0.000 2.081 655 R HA -0.244 4.096 4.340 0.000 0.000 0.235 655 R C 2.341 178.639 176.300 -0.004 0.000 1.131 655 R CA 1.993 58.081 56.100 -0.019 0.000 0.960 655 R CB -0.404 29.881 30.300 -0.024 0.000 0.856 655 R HN 0.540 nan 8.270 nan 0.000 0.436 656 Q N 0.406 120.205 119.800 -0.001 0.000 2.049 656 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 656 Q C 1.664 177.671 176.000 0.011 0.000 0.971 656 Q CA 1.118 56.925 55.803 0.005 0.000 0.833 656 Q CB -0.223 28.518 28.738 0.005 0.000 0.896 656 Q HN 0.268 nan 8.270 nan 0.000 0.434 657 K N 0.222 120.629 120.400 0.012 0.000 2.144 657 K HA -0.163 4.157 4.320 0.000 0.000 0.209 657 K C 2.050 178.661 176.600 0.018 0.000 1.047 657 K CA 1.803 58.100 56.287 0.017 0.000 0.927 657 K CB -0.049 32.463 32.500 0.020 0.000 0.716 657 K HN 0.172 nan 8.250 nan 0.000 0.454 658 V N 0.821 120.744 119.914 0.014 0.000 2.446 658 V HA -0.132 3.988 4.120 0.000 0.000 0.244 658 V C 1.939 178.053 176.094 0.035 0.000 1.039 658 V CA 1.357 63.668 62.300 0.018 0.000 1.045 658 V CB -0.248 31.578 31.823 0.005 0.000 0.681 658 V HN 0.290 nan 8.190 nan 0.000 0.459 659 E N 0.451 120.668 120.200 0.028 0.000 2.106 659 E HA -0.242 4.108 4.350 0.000 0.000 0.192 659 E C 2.255 178.872 176.600 0.030 0.000 0.984 659 E CA 1.234 57.652 56.400 0.031 0.000 0.806 659 E CB -0.131 29.580 29.700 0.019 0.000 0.750 659 E HN 0.518 nan 8.360 nan 0.000 0.458 660 K N 1.525 121.940 120.400 0.024 0.000 2.026 660 K HA -0.188 4.132 4.320 0.000 0.000 0.208 660 K C 2.299 178.916 176.600 0.028 0.000 1.048 660 K CA 0.986 57.286 56.287 0.023 0.000 0.929 660 K CB -0.278 32.233 32.500 0.019 0.000 0.713 660 K HN 0.116 nan 8.250 nan 0.000 0.439 661 L N 1.685 122.927 121.223 0.033 0.000 1.990 661 L HA -0.237 4.103 4.340 0.000 0.000 0.213 661 L C 1.603 178.504 176.870 0.052 0.000 1.072 661 L CA 2.143 57.006 54.840 0.039 0.000 0.755 661 L CB -0.387 41.695 42.059 0.038 0.000 0.889 661 L HN 0.243 nan 8.230 nan 0.000 0.432 662 D N -1.039 119.402 120.400 0.068 0.000 2.350 662 D HA -0.114 4.526 4.640 0.000 0.000 0.216 662 D C 2.141 178.467 176.300 0.044 0.000 0.968 662 D CA 0.605 54.652 54.000 0.078 0.000 0.894 662 D CB 0.117 40.984 40.800 0.112 0.000 0.909 662 D HN 0.283 nan 8.370 nan 0.000 0.520 663 R N -0.168 120.353 120.500 0.034 0.000 2.033 663 R HA 0.132 4.472 4.340 0.000 0.000 0.219 663 R C 2.153 178.466 176.300 0.023 0.000 1.223 663 R CA 0.047 56.161 56.100 0.023 0.000 0.971 663 R CB -0.702 29.609 30.300 0.019 0.000 0.855 663 R HN -0.002 nan 8.270 nan 0.000 0.452 664 L N 1.697 122.934 121.223 0.023 0.000 2.103 664 L HA -0.284 4.056 4.340 0.000 0.000 0.215 664 L C 1.683 178.567 176.870 0.023 0.000 1.080 664 L CA 1.902 56.754 54.840 0.021 0.000 0.764 664 L CB -0.886 41.185 42.059 0.020 0.000 0.890 664 L HN 0.282 nan 8.230 nan 0.000 0.435 665 K N -0.209 120.209 120.400 0.029 0.000 1.993 665 K HA -0.020 4.300 4.320 0.000 0.000 0.220 665 K C 0.886 177.501 176.600 0.025 0.000 1.014 665 K CA 0.656 56.962 56.287 0.032 0.000 1.028 665 K CB -0.396 32.132 32.500 0.046 0.000 0.862 665 K HN 0.229 nan 8.250 nan 0.000 0.446 666 A N 2.431 125.267 122.820 0.027 0.000 2.512 666 A HA -0.036 4.284 4.320 0.000 0.000 0.278 666 A C 0.012 177.603 177.584 0.013 0.000 1.128 666 A CA 0.515 52.562 52.037 0.016 0.000 0.818 666 A CB -0.589 18.417 19.000 0.010 0.000 1.044 666 A HN 0.396 nan 8.150 nan 0.000 0.526 667 R N 2.180 122.686 120.500 0.011 0.000 2.686 667 R HA 0.826 5.166 4.340 0.000 0.000 0.286 667 R C -0.606 175.697 176.300 0.006 0.000 0.969 667 R CA 0.391 56.496 56.100 0.009 0.000 0.898 667 R CB 1.466 31.771 30.300 0.010 0.000 1.183 667 R HN 1.043 nan 8.270 nan 0.000 0.456 668 A N 0.000 122.823 122.820 0.004 0.000 2.254 668 A HA 0.000 4.320 4.320 0.000 0.000 0.244 668 A CA 0.000 52.039 52.037 0.003 0.000 0.836 668 A CB 0.000 19.001 19.000 0.001 0.000 0.831 668 A HN 0.000 nan 8.150 nan 0.000 0.486