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 2ela_1_B DATA FIRST_RESID 499 DATA SEQUENCE HQLFIVRFLG SMEVKSDDHP DVVYETMRQI LAARAIHNIF RMTESHLLVT DATA SEQUENCE CDCLKLIDPQ TQVTRLTFPL PCVVLYATHQ ENKRLFGFVL RTSSXXXXXX DATA SEQUENCE LSSVCYIFES NNEGEKICDS VGLAKQIALH AELDRRASEK QKEIERV 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 499 H HA 0.000 nan 4.556 nan 0.000 0.296 499 H C 0.000 175.263 175.328 -0.108 0.000 0.993 499 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 499 H CB 0.000 29.729 29.762 -0.056 0.000 1.292 500 Q N 1.955 121.756 119.800 0.002 0.000 2.293 500 Q HA 0.505 4.842 4.340 -0.006 0.000 0.261 500 Q C -0.760 174.982 176.000 -0.430 0.000 0.960 500 Q CA -0.877 54.786 55.803 -0.233 0.000 0.882 500 Q CB 2.924 31.550 28.738 -0.187 0.000 1.275 500 Q HN 0.334 nan 8.270 nan 0.000 0.445 501 L N 2.910 123.746 121.223 -0.644 0.000 2.334 501 L HA 0.628 4.965 4.340 -0.006 0.000 0.276 501 L C -1.046 175.302 176.870 -0.871 0.000 1.014 501 L CA -0.669 53.823 54.840 -0.579 0.000 0.815 501 L CB 0.910 42.708 42.059 -0.435 0.000 1.268 501 L HN 0.560 nan 8.230 nan 0.000 0.428 502 F N 2.107 121.938 119.950 -0.199 0.000 2.581 502 F HA 0.476 5.000 4.527 -0.005 0.000 0.311 502 F C -0.021 175.707 175.800 -0.120 0.000 1.113 502 F CA -0.591 57.309 58.000 -0.167 0.000 0.935 502 F CB 1.630 40.529 39.000 -0.170 0.000 1.232 502 F HN 0.158 nan 8.300 nan 0.000 0.445 503 I N 4.168 124.799 120.570 0.102 0.000 2.416 503 I HA 0.458 4.625 4.170 -0.006 0.000 0.288 503 I C -0.287 175.937 176.117 0.179 0.000 1.051 503 I CA -0.506 60.887 61.300 0.155 0.000 1.375 503 I CB 0.737 38.813 38.000 0.128 0.000 1.407 503 I HN 0.456 nan 8.210 nan 0.000 0.516 504 V N 3.837 123.880 119.914 0.214 0.000 3.159 504 V HA 0.682 4.799 4.120 -0.006 0.000 0.308 504 V C -0.791 175.508 176.094 0.341 0.000 1.190 504 V CA -1.043 61.407 62.300 0.249 0.000 1.037 504 V CB 2.371 34.298 31.823 0.173 0.000 1.060 504 V HN 0.712 nan 8.190 nan 0.000 0.437 505 R N 1.710 122.462 120.500 0.421 0.000 2.502 505 R HA 0.511 4.847 4.340 -0.006 0.000 0.300 505 R C -1.476 175.090 176.300 0.444 0.000 0.984 505 R CA -0.439 55.890 56.100 0.380 0.000 0.882 505 R CB 2.185 32.624 30.300 0.232 0.000 1.180 505 R HN 0.785 nan 8.270 nan 0.000 0.444 506 F N 3.914 124.000 119.950 0.226 0.000 2.495 506 F HA 0.106 4.630 4.527 -0.004 0.000 0.365 506 F C 0.445 176.172 175.800 -0.122 0.000 1.090 506 F CA 0.002 57.927 58.000 -0.125 0.000 1.235 506 F CB 0.586 39.530 39.000 -0.093 0.000 1.119 506 F HN 0.516 nan 8.300 nan 0.000 0.562 507 L N 4.319 125.014 121.223 -0.880 0.000 2.467 507 L HA 0.467 4.804 4.340 -0.006 0.000 0.213 507 L C 1.046 177.326 176.870 -0.982 0.000 1.053 507 L CA 0.441 54.870 54.840 -0.687 0.000 0.847 507 L CB -0.297 41.533 42.059 -0.382 0.000 1.075 507 L HN 0.825 nan 8.230 nan 0.000 0.479 508 G N -0.502 107.349 108.800 -1.582 0.000 2.320 508 G HA2 0.358 4.315 3.960 -0.006 0.000 0.297 508 G HA3 0.358 4.315 3.960 -0.006 0.000 0.297 508 G C -1.546 173.006 174.900 -0.580 0.000 1.344 508 G CA 0.099 44.574 45.100 -1.042 0.000 0.851 508 G HN 0.086 nan 8.290 nan 0.000 0.567 509 S N -1.456 114.095 115.700 -0.249 0.000 2.588 509 S HA 0.876 5.343 4.470 -0.006 0.000 0.269 509 S C -0.622 173.842 174.600 -0.228 0.000 1.157 509 S CA 0.059 58.105 58.200 -0.258 0.000 0.824 509 S CB 1.956 64.958 63.200 -0.331 0.000 1.126 509 S HN 2.232 nan 8.310 nan 0.000 0.464 510 M N -0.322 119.123 119.600 -0.258 0.000 2.562 510 M HA 0.580 5.057 4.480 -0.006 0.000 0.281 510 M C -1.171 175.024 176.300 -0.174 0.000 1.195 510 M CA -0.582 54.611 55.300 -0.180 0.000 0.888 510 M CB 1.789 34.307 32.600 -0.137 0.000 1.731 510 M HN 0.820 nan 8.290 nan 0.000 0.493 511 E N 1.898 122.025 120.200 -0.122 0.000 2.373 511 E HA 0.516 4.863 4.350 -0.006 0.000 0.267 511 E C -1.123 175.427 176.600 -0.083 0.000 1.032 511 E CA -0.597 55.746 56.400 -0.095 0.000 0.889 511 E CB 1.226 30.889 29.700 -0.061 0.000 0.984 511 E HN 0.641 nan 8.360 nan 0.000 0.425 512 V N 1.027 120.897 119.914 -0.073 0.000 3.130 512 V HA 0.364 4.481 4.120 -0.006 0.000 0.310 512 V C 0.481 176.549 176.094 -0.043 0.000 1.158 512 V CA -0.832 61.431 62.300 -0.061 0.000 1.029 512 V CB 1.903 33.681 31.823 -0.074 0.000 1.057 512 V HN 0.779 nan 8.190 nan 0.000 0.436 513 K N 0.851 121.230 120.400 -0.035 0.000 2.103 513 K HA 0.093 4.409 4.320 -0.006 0.000 0.204 513 K C 0.721 177.304 176.600 -0.028 0.000 1.052 513 K CA 1.408 57.680 56.287 -0.025 0.000 0.945 513 K CB -0.174 32.314 32.500 -0.019 0.000 0.722 513 K HN 1.136 nan 8.250 nan 0.000 0.443 514 S N 1.606 117.284 115.700 -0.036 0.000 3.416 514 S HA -0.139 4.327 4.470 -0.006 0.000 0.534 514 S C -0.280 174.291 174.600 -0.047 0.000 0.664 514 S CA 0.157 58.330 58.200 -0.045 0.000 1.377 514 S CB -0.832 62.343 63.200 -0.042 0.000 1.037 514 S HN 0.418 nan 8.310 nan 0.000 0.845 515 D N 1.913 122.285 120.400 -0.047 0.000 2.425 515 D HA 0.250 4.887 4.640 -0.006 0.000 0.274 515 D C 0.604 176.805 176.300 -0.164 0.000 1.242 515 D CA -0.103 53.859 54.000 -0.064 0.000 1.060 515 D CB 0.850 41.669 40.800 0.032 0.000 1.112 515 D HN 0.699 nan 8.370 nan 0.000 0.561 516 D N -0.988 119.194 120.400 -0.363 0.000 2.706 516 D HA 0.072 4.709 4.640 -0.006 0.000 0.236 516 D C -0.795 175.098 176.300 -0.679 0.000 1.231 516 D CA -0.086 53.645 54.000 -0.447 0.000 0.828 516 D CB -0.257 40.289 40.800 -0.423 0.000 1.015 516 D HN 0.173 nan 8.370 nan 0.000 0.484 517 H N -1.272 117.752 119.070 -0.078 0.000 2.768 517 H HA 0.229 4.782 4.556 -0.005 0.000 0.371 517 H C -1.810 173.423 175.328 -0.158 0.000 1.151 517 H CA -1.882 54.107 56.048 -0.099 0.000 1.165 517 H CB 1.675 31.396 29.762 -0.068 0.000 1.722 517 H HN -0.117 nan 8.280 nan 0.000 0.543 518 P HA -0.175 nan 4.420 nan 0.000 0.218 518 P C 1.216 178.192 177.300 -0.540 0.000 1.148 518 P CA 1.427 64.322 63.100 -0.341 0.000 0.822 518 P CB 0.307 31.828 31.700 -0.298 0.000 0.784 519 D N -0.447 119.819 120.400 -0.223 0.000 2.228 519 D HA -0.140 4.496 4.640 -0.006 0.000 0.203 519 D C 1.624 177.848 176.300 -0.127 0.000 0.988 519 D CA 1.154 55.104 54.000 -0.084 0.000 0.864 519 D CB -0.978 39.851 40.800 0.048 0.000 0.928 519 D HN 0.077 nan 8.370 nan 0.000 0.469 520 V N 1.126 120.953 119.914 -0.145 0.000 2.332 520 V HA -0.242 3.874 4.120 -0.006 0.000 0.248 520 V C 2.964 178.961 176.094 -0.161 0.000 1.055 520 V CA 1.320 63.551 62.300 -0.116 0.000 1.038 520 V CB -0.505 31.255 31.823 -0.105 0.000 0.651 520 V HN 0.133 nan 8.190 nan 0.000 0.450 521 V N -0.860 118.880 119.914 -0.290 0.000 2.343 521 V HA -0.253 3.863 4.120 -0.006 0.000 0.247 521 V C 2.296 178.299 176.094 -0.152 0.000 1.051 521 V CA 2.006 64.135 62.300 -0.285 0.000 1.036 521 V CB -0.831 30.748 31.823 -0.407 0.000 0.654 521 V HN 0.517 nan 8.190 nan 0.000 0.451 522 Y N 0.841 121.128 120.300 -0.022 0.000 2.200 522 Y HA -0.137 4.409 4.550 -0.006 0.000 0.290 522 Y C 2.516 178.432 175.900 0.027 0.000 1.137 522 Y CA 0.933 59.048 58.100 0.025 0.000 1.163 522 Y CB -0.935 37.510 38.460 -0.024 0.000 0.988 522 Y HN 0.346 nan 8.280 nan 0.000 0.518 523 E N -0.545 119.728 120.200 0.123 0.000 2.077 523 E HA -0.154 4.193 4.350 -0.006 0.000 0.193 523 E C 2.045 178.654 176.600 0.014 0.000 0.989 523 E CA 1.815 58.250 56.400 0.059 0.000 0.800 523 E CB -0.235 29.477 29.700 0.021 0.000 0.746 523 E HN 0.385 nan 8.360 nan 0.000 0.452 524 T N 0.915 115.457 114.554 -0.020 0.000 2.821 524 T HA -0.124 4.223 4.350 -0.006 0.000 0.267 524 T C 1.864 176.531 174.700 -0.055 0.000 1.046 524 T CA 0.972 63.035 62.100 -0.062 0.000 1.139 524 T CB -0.096 68.708 68.868 -0.107 0.000 0.871 524 T HN 0.119 nan 8.240 nan 0.000 0.454 525 M N 0.462 120.059 119.600 -0.006 0.000 2.080 525 M HA -0.107 4.369 4.480 -0.006 0.000 0.260 525 M C 2.585 178.874 176.300 -0.019 0.000 1.068 525 M CA 1.570 56.873 55.300 0.004 0.000 1.109 525 M CB -0.304 32.365 32.600 0.115 0.000 1.342 525 M HN 0.081 nan 8.290 nan 0.000 0.405 526 R N 0.368 120.874 120.500 0.010 0.000 2.073 526 R HA -0.176 4.160 4.340 -0.006 0.000 0.234 526 R C 2.046 178.323 176.300 -0.039 0.000 1.134 526 R CA 1.820 57.911 56.100 -0.015 0.000 0.952 526 R CB -0.207 30.100 30.300 0.012 0.000 0.850 526 R HN 0.491 nan 8.270 nan 0.000 0.433 527 Q N -0.032 119.745 119.800 -0.038 0.000 2.124 527 Q HA -0.150 4.186 4.340 -0.006 0.000 0.202 527 Q C 2.128 178.087 176.000 -0.068 0.000 0.977 527 Q CA 1.222 56.996 55.803 -0.048 0.000 0.850 527 Q CB -0.001 28.708 28.738 -0.048 0.000 0.901 527 Q HN 0.358 nan 8.270 nan 0.000 0.429 528 I N 0.566 121.080 120.570 -0.093 0.000 2.252 528 I HA -0.221 3.945 4.170 -0.006 0.000 0.245 528 I C 2.217 178.258 176.117 -0.127 0.000 1.102 528 I CA 1.313 62.535 61.300 -0.130 0.000 1.385 528 I CB -0.895 36.996 38.000 -0.182 0.000 1.064 528 I HN 0.270 nan 8.210 nan 0.000 0.414 529 L N 0.536 121.691 121.223 -0.114 0.000 2.083 529 L HA -0.164 4.172 4.340 -0.006 0.000 0.209 529 L C 2.786 179.590 176.870 -0.110 0.000 1.083 529 L CA 1.277 56.045 54.840 -0.119 0.000 0.752 529 L CB -0.656 41.340 42.059 -0.105 0.000 0.899 529 L HN 0.171 nan 8.230 nan 0.000 0.433 530 A N 0.037 122.807 122.820 -0.084 0.000 1.873 530 A HA -0.151 4.166 4.320 -0.006 0.000 0.215 530 A C 2.542 180.091 177.584 -0.059 0.000 1.186 530 A CA 1.670 53.664 52.037 -0.072 0.000 0.616 530 A CB -0.717 18.251 19.000 -0.054 0.000 0.823 530 A HN 0.385 nan 8.150 nan 0.000 0.442 531 A N -0.156 122.645 122.820 -0.030 0.000 1.902 531 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 531 A C 2.248 179.875 177.584 0.071 0.000 1.181 531 A CA 1.603 53.675 52.037 0.059 0.000 0.623 531 A CB -0.483 18.530 19.000 0.023 0.000 0.818 531 A HN 0.558 nan 8.150 nan 0.000 0.443 532 R N -0.577 119.892 120.500 -0.051 0.000 2.080 532 R HA -0.113 4.224 4.340 -0.006 0.000 0.236 532 R C 2.527 178.736 176.300 -0.152 0.000 1.137 532 R CA 1.404 57.442 56.100 -0.104 0.000 0.943 532 R CB -0.506 29.684 30.300 -0.182 0.000 0.846 532 R HN 0.513 nan 8.270 nan 0.000 0.431 533 A N 1.123 123.825 122.820 -0.196 0.000 1.898 533 A HA -0.112 4.204 4.320 -0.006 0.000 0.216 533 A C 2.177 179.669 177.584 -0.154 0.000 1.181 533 A CA 1.147 53.045 52.037 -0.232 0.000 0.620 533 A CB -0.492 18.388 19.000 -0.199 0.000 0.819 533 A HN 0.195 nan 8.150 nan 0.000 0.442 534 I N -0.813 119.662 120.570 -0.158 0.000 2.335 534 I HA -0.232 3.935 4.170 -0.006 0.000 0.251 534 I C 1.569 177.463 176.117 -0.372 0.000 1.129 534 I CA 1.108 62.253 61.300 -0.258 0.000 1.402 534 I CB -0.341 37.463 38.000 -0.327 0.000 1.069 534 I HN 0.406 nan 8.210 nan 0.000 0.424 535 H N 0.385 119.423 119.070 -0.053 0.000 2.517 535 H HA 0.143 4.696 4.556 -0.005 0.000 0.282 535 H C 0.301 175.626 175.328 -0.006 0.000 1.023 535 H CA 0.007 56.038 56.048 -0.029 0.000 1.169 535 H CB -0.223 29.517 29.762 -0.036 0.000 1.454 535 H HN 0.399 nan 8.280 nan 0.000 0.556 536 N N 0.921 119.648 118.700 0.045 0.000 2.754 536 N HA -0.172 4.564 4.740 -0.006 0.000 0.248 536 N C -0.760 174.852 175.510 0.170 0.000 1.093 536 N CA -0.086 53.046 53.050 0.137 0.000 0.699 536 N CB -0.841 37.752 38.487 0.177 0.000 1.016 536 N HN 0.278 nan 8.380 nan 0.000 0.552 537 I N 0.716 121.271 120.570 -0.025 0.000 2.315 537 I HA 0.153 4.320 4.170 -0.006 0.000 0.291 537 I C 0.420 176.427 176.117 -0.183 0.000 1.006 537 I CA -0.370 60.928 61.300 -0.004 0.000 1.265 537 I CB 0.676 38.655 38.000 -0.036 0.000 1.387 537 I HN 0.039 nan 8.210 nan 0.000 0.475 538 F N 3.952 123.904 119.950 0.003 0.000 2.699 538 F HA 0.191 4.714 4.527 -0.006 0.000 0.295 538 F C 1.302 177.106 175.800 0.006 0.000 1.052 538 F CA -0.386 57.615 58.000 0.002 0.000 1.239 538 F CB 0.150 39.153 39.000 0.006 0.000 1.018 538 F HN 0.338 nan 8.300 nan 0.000 0.627 539 R N 2.833 123.451 120.500 0.197 0.000 2.734 539 R HA 0.425 4.761 4.340 -0.006 0.000 0.266 539 R C -0.530 175.820 176.300 0.083 0.000 1.044 539 R CA 0.172 56.347 56.100 0.124 0.000 1.128 539 R CB 0.158 30.519 30.300 0.102 0.000 1.010 539 R HN 0.305 nan 8.270 nan 0.000 0.461 540 M N -0.673 118.980 119.600 0.088 0.000 2.413 540 M HA 0.315 4.792 4.480 -0.006 0.000 0.287 540 M C -1.420 174.953 176.300 0.123 0.000 1.186 540 M CA -0.915 54.440 55.300 0.091 0.000 0.927 540 M CB 2.476 35.121 32.600 0.074 0.000 1.715 540 M HN 0.378 nan 8.290 nan 0.000 0.478 541 T N 1.346 115.996 114.554 0.161 0.000 2.780 541 T HA 0.275 4.621 4.350 -0.006 0.000 0.294 541 T C -0.496 174.322 174.700 0.196 0.000 0.949 541 T CA -0.239 61.960 62.100 0.165 0.000 1.074 541 T CB 0.958 69.930 68.868 0.174 0.000 0.910 541 T HN 0.698 nan 8.240 nan 0.000 0.501 542 E N 2.208 122.500 120.200 0.153 0.000 2.249 542 E HA 0.480 4.827 4.350 -0.006 0.000 0.280 542 E C -0.573 176.108 176.600 0.134 0.000 1.016 542 E CA -0.370 56.129 56.400 0.164 0.000 0.830 542 E CB 0.609 30.387 29.700 0.130 0.000 1.081 542 E HN 0.601 nan 8.360 nan 0.000 0.395 543 S N 2.058 117.865 115.700 0.178 0.000 2.732 543 S HA 0.404 4.870 4.470 -0.006 0.000 0.293 543 S C -1.352 173.377 174.600 0.216 0.000 1.159 543 S CA -0.782 57.490 58.200 0.120 0.000 0.847 543 S CB 1.089 64.388 63.200 0.165 0.000 1.169 543 S HN 0.530 nan 8.310 nan 0.000 0.501 544 H N 0.530 119.631 119.070 0.053 0.000 2.481 544 H HA 0.462 5.014 4.556 -0.006 0.000 0.333 544 H C -0.948 174.382 175.328 0.004 0.000 1.066 544 H CA -0.617 55.444 56.048 0.021 0.000 1.209 544 H CB 1.290 31.040 29.762 -0.020 0.000 1.445 544 H HN 0.272 nan 8.280 nan 0.000 0.488 545 L N 5.254 126.550 121.223 0.122 0.000 2.276 545 L HA 0.274 4.610 4.340 -0.006 0.000 0.286 545 L C -1.210 175.685 176.870 0.042 0.000 1.061 545 L CA -0.927 53.937 54.840 0.040 0.000 0.807 545 L CB 0.571 42.605 42.059 -0.041 0.000 1.177 545 L HN 0.436 nan 8.230 nan 0.000 0.429 546 L N 6.454 127.665 121.223 -0.021 0.000 2.313 546 L HA 0.517 4.853 4.340 -0.006 0.000 0.283 546 L C -1.047 175.789 176.870 -0.056 0.000 1.013 546 L CA -0.215 54.570 54.840 -0.092 0.000 0.816 546 L CB 1.785 43.742 42.059 -0.170 0.000 1.236 546 L HN 0.321 nan 8.230 nan 0.000 0.419 547 V N 4.340 124.241 119.914 -0.022 0.000 2.384 547 V HA 0.730 4.847 4.120 -0.006 0.000 0.287 547 V C 0.302 176.403 176.094 0.012 0.000 1.020 547 V CA -0.031 62.263 62.300 -0.010 0.000 0.850 547 V CB 1.356 33.197 31.823 0.029 0.000 0.987 547 V HN 0.954 nan 8.190 nan 0.000 0.436 548 T N 0.219 114.774 114.554 0.003 0.000 2.864 548 T HA 0.259 4.605 4.350 -0.006 0.000 0.289 548 T C 0.873 175.572 174.700 -0.003 0.000 1.082 548 T CA -0.459 61.660 62.100 0.031 0.000 1.009 548 T CB 1.425 70.323 68.868 0.051 0.000 1.234 548 T HN 0.407 nan 8.240 nan 0.000 0.526 549 C N 0.235 119.536 119.300 0.001 0.000 2.437 549 C HA 0.046 4.502 4.460 -0.006 0.000 0.283 549 C C 1.838 176.819 174.990 -0.014 0.000 1.424 549 C CA 0.943 59.956 59.018 -0.010 0.000 1.782 549 C CB -1.534 26.204 27.740 -0.003 0.000 1.833 549 C HN 0.923 nan 8.230 nan 0.000 0.532 550 D N -1.320 119.074 120.400 -0.010 0.000 2.388 550 D HA 0.126 4.762 4.640 -0.006 0.000 0.208 550 D C 0.717 177.007 176.300 -0.016 0.000 1.035 550 D CA 0.772 54.766 54.000 -0.010 0.000 0.875 550 D CB 0.316 41.114 40.800 -0.005 0.000 0.984 550 D HN 0.675 nan 8.370 nan 0.000 0.508 551 C N -1.982 117.305 119.300 -0.022 0.000 3.253 551 C HA 0.690 5.146 4.460 -0.006 0.000 0.362 551 C C -1.803 173.160 174.990 -0.045 0.000 1.487 551 C CA -1.341 57.660 59.018 -0.028 0.000 1.179 551 C CB 0.217 27.947 27.740 -0.018 0.000 1.660 551 C HN -0.037 nan 8.230 nan 0.000 0.438 552 L N 1.591 122.791 121.223 -0.038 0.000 2.346 552 L HA 0.770 5.107 4.340 -0.006 0.000 0.276 552 L C -0.032 176.842 176.870 0.007 0.000 1.006 552 L CA 0.129 54.939 54.840 -0.050 0.000 0.817 552 L CB 1.573 43.544 42.059 -0.146 0.000 1.272 552 L HN 0.798 nan 8.230 nan 0.000 0.421 553 K N 3.744 124.134 120.400 -0.017 0.000 2.435 553 K HA 0.640 4.957 4.320 -0.006 0.000 0.251 553 K C -1.659 174.941 176.600 -0.001 0.000 0.954 553 K CA -0.923 55.340 56.287 -0.040 0.000 0.820 553 K CB 2.633 35.096 32.500 -0.062 0.000 1.292 553 K HN 0.224 nan 8.250 nan 0.000 0.436 554 L N 3.754 124.977 121.223 0.001 0.000 2.305 554 L HA 0.471 4.807 4.340 -0.006 0.000 0.284 554 L C -0.591 176.287 176.870 0.013 0.000 1.013 554 L CA -0.637 54.233 54.840 0.050 0.000 0.819 554 L CB 1.169 43.300 42.059 0.121 0.000 1.227 554 L HN 0.542 nan 8.230 nan 0.000 0.417 555 I N 2.446 123.031 120.570 0.025 0.000 2.412 555 I HA 0.233 4.400 4.170 -0.006 0.000 0.296 555 I C 0.166 176.247 176.117 -0.059 0.000 0.987 555 I CA -0.677 60.615 61.300 -0.013 0.000 1.180 555 I CB 1.945 39.947 38.000 0.003 0.000 1.340 555 I HN 0.455 nan 8.210 nan 0.000 0.455 556 D N 8.035 128.392 120.400 -0.071 0.000 2.336 556 D HA 0.217 4.853 4.640 -0.006 0.000 0.249 556 D C -1.853 174.341 176.300 -0.177 0.000 1.213 556 D CA -1.983 51.962 54.000 -0.093 0.000 0.870 556 D CB 1.720 42.490 40.800 -0.050 0.000 1.076 556 D HN 0.157 nan 8.370 nan 0.000 0.483 557 P HA -0.110 nan 4.420 nan 0.000 0.220 557 P C 0.915 178.112 177.300 -0.170 0.000 1.148 557 P CA 1.100 63.937 63.100 -0.439 0.000 0.803 557 P CB 0.248 31.607 31.700 -0.568 0.000 0.782 558 Q N -1.470 118.268 119.800 -0.104 0.000 2.435 558 Q HA -0.020 4.317 4.340 -0.006 0.000 0.207 558 Q C 1.316 177.294 176.000 -0.036 0.000 0.956 558 Q CA 1.621 57.394 55.803 -0.049 0.000 0.917 558 Q CB -0.162 28.559 28.738 -0.029 0.000 0.997 558 Q HN 0.369 nan 8.270 nan 0.000 0.497 559 T N -5.523 109.004 114.554 -0.045 0.000 2.993 559 T HA 0.064 4.411 4.350 -0.006 0.000 0.260 559 T C 0.502 175.185 174.700 -0.028 0.000 0.939 559 T CA -0.289 61.794 62.100 -0.029 0.000 0.886 559 T CB 0.632 69.486 68.868 -0.024 0.000 1.209 559 T HN -0.077 nan 8.240 nan 0.000 0.518 560 Q N 0.107 119.882 119.800 -0.042 0.000 2.460 560 Q HA -0.111 4.226 4.340 -0.006 0.000 0.248 560 Q C -0.212 175.774 176.000 -0.024 0.000 0.847 560 Q CA 0.451 56.237 55.803 -0.029 0.000 1.214 560 Q CB -2.524 26.210 28.738 -0.006 0.000 1.523 560 Q HN 0.609 nan 8.270 nan 0.000 0.602 561 V N 1.176 121.071 119.914 -0.031 0.000 2.546 561 V HA 0.310 4.427 4.120 -0.006 0.000 0.284 561 V C 0.979 177.053 176.094 -0.034 0.000 1.050 561 V CA 0.298 62.582 62.300 -0.028 0.000 0.981 561 V CB 1.726 33.534 31.823 -0.025 0.000 0.990 561 V HN 0.270 nan 8.190 nan 0.000 0.474 562 T N 5.206 119.738 114.554 -0.036 0.000 2.752 562 T HA 0.219 4.566 4.350 -0.006 0.000 0.295 562 T C 1.122 175.787 174.700 -0.058 0.000 0.923 562 T CA -0.137 61.934 62.100 -0.048 0.000 1.112 562 T CB 0.098 68.933 68.868 -0.055 0.000 0.884 562 T HN 0.685 nan 8.240 nan 0.000 0.525 563 R N 3.484 123.950 120.500 -0.057 0.000 2.080 563 R HA 0.355 4.692 4.340 -0.006 0.000 0.222 563 R C 0.179 176.413 176.300 -0.110 0.000 1.107 563 R CA 0.713 56.777 56.100 -0.060 0.000 0.980 563 R CB 0.149 30.430 30.300 -0.031 0.000 0.879 563 R HN 0.488 nan 8.270 nan 0.000 0.439 564 L N -0.921 120.205 121.223 -0.162 0.000 2.424 564 L HA 0.428 4.765 4.340 -0.006 0.000 0.258 564 L C -0.765 175.836 176.870 -0.448 0.000 0.995 564 L CA -0.779 53.851 54.840 -0.350 0.000 0.821 564 L CB 2.583 44.397 42.059 -0.410 0.000 1.383 564 L HN -0.166 nan 8.230 nan 0.000 0.410 565 T N 1.085 115.258 114.554 -0.635 0.000 2.971 565 T HA 0.697 5.044 4.350 -0.006 0.000 0.304 565 T C -1.632 172.692 174.700 -0.627 0.000 1.038 565 T CA -0.259 61.558 62.100 -0.471 0.000 1.007 565 T CB 0.640 69.372 68.868 -0.226 0.000 1.055 565 T HN 0.273 nan 8.240 nan 0.000 0.451 566 F N 5.195 125.099 119.950 -0.077 0.000 2.477 566 F HA 0.471 4.995 4.527 -0.005 0.000 0.335 566 F C -2.235 173.519 175.800 -0.076 0.000 1.130 566 F CA -2.385 55.573 58.000 -0.071 0.000 0.948 566 F CB 1.971 40.901 39.000 -0.117 0.000 1.154 566 F HN 0.329 nan 8.300 nan 0.000 0.439 567 P HA 0.066 nan 4.420 nan 0.000 0.267 567 P C 1.088 178.413 177.300 0.043 0.000 1.205 567 P CA 0.023 63.156 63.100 0.054 0.000 0.765 567 P CB 0.886 32.616 31.700 0.050 0.000 0.828 568 L N 5.608 126.833 121.223 0.003 0.000 2.043 568 L HA -0.168 4.169 4.340 -0.006 0.000 0.212 568 L C -0.680 176.188 176.870 -0.004 0.000 1.075 568 L CA 2.412 57.235 54.840 -0.028 0.000 0.752 568 L CB -1.433 40.600 42.059 -0.043 0.000 0.891 568 L HN 0.437 nan 8.230 nan 0.000 0.432 569 P HA -0.112 nan 4.420 nan 0.000 0.221 569 P C 1.407 178.731 177.300 0.040 0.000 1.145 569 P CA 1.175 64.289 63.100 0.023 0.000 0.795 569 P CB -0.092 31.621 31.700 0.021 0.000 0.775 570 C N -2.412 116.921 119.300 0.055 0.000 2.673 570 C HA 0.126 4.583 4.460 -0.006 0.000 0.264 570 C C 1.062 176.107 174.990 0.091 0.000 1.304 570 C CA -0.090 58.975 59.018 0.079 0.000 1.727 570 C CB -0.750 27.056 27.740 0.109 0.000 1.932 570 C HN 0.006 nan 8.230 nan 0.000 0.563 571 V N 3.032 122.984 119.914 0.063 0.000 2.313 571 V HA 0.067 4.183 4.120 -0.006 0.000 0.252 571 V C 1.261 177.436 176.094 0.136 0.000 1.112 571 V CA 0.487 62.830 62.300 0.071 0.000 0.984 571 V CB 0.218 31.995 31.823 -0.076 0.000 1.157 571 V HN 0.457 nan 8.190 nan 0.000 0.493 572 V N 3.116 123.110 119.914 0.133 0.000 2.878 572 V HA 0.307 4.424 4.120 -0.006 0.000 0.250 572 V C 0.545 176.689 176.094 0.083 0.000 1.075 572 V CA 0.794 63.153 62.300 0.097 0.000 1.096 572 V CB -0.322 31.525 31.823 0.040 0.000 0.724 572 V HN 0.490 nan 8.190 nan 0.000 0.467 573 L N 1.201 122.492 121.223 0.113 0.000 2.422 573 L HA 0.693 5.029 4.340 -0.006 0.000 0.264 573 L C -1.250 175.707 176.870 0.146 0.000 0.984 573 L CA -1.023 53.811 54.840 -0.010 0.000 0.819 573 L CB 2.414 44.422 42.059 -0.085 0.000 1.330 573 L HN 0.407 nan 8.230 nan 0.000 0.410 574 Y N 0.878 121.180 120.300 0.003 0.000 2.482 574 Y HA 0.918 5.465 4.550 -0.005 0.000 0.334 574 Y C -0.790 175.122 175.900 0.021 0.000 1.091 574 Y CA -1.044 57.068 58.100 0.019 0.000 1.027 574 Y CB 1.648 40.208 38.460 0.167 0.000 1.306 574 Y HN 0.688 nan 8.280 nan 0.000 0.446 575 A N 1.356 124.209 122.820 0.054 0.000 2.597 575 A HA 0.717 5.033 4.320 -0.006 0.000 0.292 575 A C -1.340 176.384 177.584 0.233 0.000 1.057 575 A CA -0.369 51.739 52.037 0.120 0.000 0.674 575 A CB 1.574 20.543 19.000 -0.051 0.000 1.278 575 A HN 1.024 nan 8.150 nan 0.000 0.416 576 T N -0.287 114.463 114.554 0.327 0.000 2.950 576 T HA 0.531 4.878 4.350 -0.006 0.000 0.288 576 T C -0.677 174.212 174.700 0.314 0.000 1.035 576 T CA -0.397 61.910 62.100 0.345 0.000 1.028 576 T CB 0.749 69.791 68.868 0.289 0.000 1.109 576 T HN 0.692 nan 8.240 nan 0.000 0.514 577 H N 2.799 121.984 119.070 0.193 0.000 2.646 577 H HA 0.175 4.727 4.556 -0.007 0.000 0.325 577 H C 1.186 176.509 175.328 -0.010 0.000 1.075 577 H CA 0.219 56.312 56.048 0.075 0.000 1.421 577 H CB 1.482 31.269 29.762 0.042 0.000 1.461 577 H HN 0.878 nan 8.280 nan 0.000 0.525 578 Q N 3.542 123.186 119.800 -0.260 0.000 2.173 578 Q HA -0.186 4.150 4.340 -0.006 0.000 0.208 578 Q C 0.300 176.340 176.000 0.065 0.000 0.989 578 Q CA 1.887 57.623 55.803 -0.111 0.000 0.872 578 Q CB 0.251 28.830 28.738 -0.265 0.000 0.909 578 Q HN 0.753 nan 8.270 nan 0.000 0.420 579 E N -0.291 120.079 120.200 0.284 0.000 2.465 579 E HA 0.097 4.444 4.350 -0.006 0.000 0.195 579 E C -0.572 176.090 176.600 0.104 0.000 1.028 579 E CA -0.232 56.269 56.400 0.169 0.000 0.899 579 E CB 0.512 30.289 29.700 0.129 0.000 1.032 579 E HN 0.094 nan 8.360 nan 0.000 0.468 580 N N 0.809 119.596 118.700 0.146 0.000 2.932 580 N HA 0.060 4.797 4.740 -0.006 0.000 0.242 580 N C -0.352 175.233 175.510 0.125 0.000 1.351 580 N CA -0.146 52.950 53.050 0.076 0.000 0.785 580 N CB 0.729 39.205 38.487 -0.019 0.000 1.501 580 N HN -0.243 nan 8.380 nan 0.000 0.584 581 K N 0.907 121.369 120.400 0.104 0.000 2.574 581 K HA 0.183 4.499 4.320 -0.006 0.000 0.193 581 K C 1.369 178.037 176.600 0.113 0.000 1.035 581 K CA 0.526 56.879 56.287 0.111 0.000 0.982 581 K CB 0.082 32.630 32.500 0.079 0.000 0.795 581 K HN 0.441 nan 8.250 nan 0.000 0.491 582 R N -0.506 120.058 120.500 0.108 0.000 2.276 582 R HA 0.163 4.500 4.340 -0.006 0.000 0.196 582 R C 0.008 176.404 176.300 0.160 0.000 0.961 582 R CA 0.154 56.322 56.100 0.113 0.000 1.024 582 R CB 0.123 30.475 30.300 0.086 0.000 0.940 582 R HN 0.071 nan 8.270 nan 0.000 0.480 583 L N 0.846 122.178 121.223 0.182 0.000 2.325 583 L HA 0.402 4.739 4.340 -0.006 0.000 0.279 583 L C -0.723 176.356 176.870 0.349 0.000 1.054 583 L CA -0.708 54.271 54.840 0.232 0.000 0.804 583 L CB 1.008 43.178 42.059 0.184 0.000 1.200 583 L HN -0.116 nan 8.230 nan 0.000 0.436 584 F N 1.334 121.414 119.950 0.215 0.000 2.596 584 F HA 0.772 5.296 4.527 -0.005 0.000 0.311 584 F C -0.367 175.627 175.800 0.323 0.000 1.116 584 F CA -0.509 57.631 58.000 0.233 0.000 0.957 584 F CB 2.051 41.154 39.000 0.171 0.000 1.250 584 F HN 0.375 nan 8.300 nan 0.000 0.444 585 G N 4.113 112.523 108.800 -0.650 0.000 2.696 585 G HA2 0.675 4.631 3.960 -0.006 0.000 0.295 585 G HA3 0.675 4.631 3.960 -0.006 0.000 0.295 585 G C -2.218 172.361 174.900 -0.535 0.000 1.398 585 G CA -0.701 44.125 45.100 -0.456 0.000 0.920 585 G HN 0.905 nan 8.290 nan 0.000 0.492 586 F N -0.658 119.105 119.950 -0.311 0.000 2.626 586 F HA 0.829 5.353 4.527 -0.005 0.000 0.311 586 F C -1.295 174.482 175.800 -0.038 0.000 1.088 586 F CA -1.593 56.299 58.000 -0.180 0.000 0.949 586 F CB 1.697 40.613 39.000 -0.140 0.000 1.322 586 F HN 0.412 nan 8.300 nan 0.000 0.461 587 V N 3.647 123.681 119.914 0.200 0.000 2.448 587 V HA 0.395 4.511 4.120 -0.006 0.000 0.295 587 V C -0.849 175.387 176.094 0.237 0.000 1.025 587 V CA -0.732 61.636 62.300 0.114 0.000 0.859 587 V CB 1.614 33.449 31.823 0.020 0.000 0.988 587 V HN 0.788 nan 8.190 nan 0.000 0.431 588 L N 6.307 127.671 121.223 0.235 0.000 2.265 588 L HA 0.582 4.919 4.340 -0.006 0.000 0.289 588 L C -0.051 176.917 176.870 0.164 0.000 1.033 588 L CA -0.282 54.700 54.840 0.236 0.000 0.814 588 L CB 1.127 43.374 42.059 0.313 0.000 1.203 588 L HN 0.788 nan 8.230 nan 0.000 0.423 589 R N 3.578 124.152 120.500 0.124 0.000 2.265 589 R HA 0.507 4.844 4.340 -0.006 0.000 0.328 589 R C -0.983 175.370 176.300 0.089 0.000 0.969 589 R CA -0.277 55.874 56.100 0.084 0.000 0.832 589 R CB 0.944 31.276 30.300 0.053 0.000 1.139 589 R HN 0.688 nan 8.270 nan 0.000 0.457 590 T N 2.515 117.119 114.554 0.084 0.000 2.859 590 T HA 0.262 4.609 4.350 -0.006 0.000 0.281 590 T C -0.382 174.350 174.700 0.053 0.000 1.005 590 T CA -0.727 61.420 62.100 0.079 0.000 1.025 590 T CB 1.573 70.497 68.868 0.093 0.000 0.977 590 T HN 0.666 nan 8.240 nan 0.000 0.458 591 S N 1.896 117.624 115.700 0.045 0.000 2.480 591 S HA 0.533 4.999 4.470 -0.006 0.000 0.286 591 S C 0.509 175.127 174.600 0.030 0.000 1.180 591 S CA -0.774 57.446 58.200 0.032 0.000 1.075 591 S CB 1.339 64.555 63.200 0.027 0.000 0.996 591 S HN 0.629 nan 8.310 nan 0.000 0.487 600 S N -0.886 114.826 115.700 0.021 0.000 2.546 600 S HA 0.895 5.361 4.470 -0.006 0.000 0.274 600 S C -0.514 174.101 174.600 0.026 0.000 1.121 600 S CA -0.617 57.593 58.200 0.017 0.000 0.887 600 S CB 2.333 65.544 63.200 0.019 0.000 1.094 600 S HN 0.339 nan 8.310 nan 0.000 0.474 601 S N 0.837 116.543 115.700 0.010 0.000 2.526 601 S HA 0.782 5.248 4.470 -0.006 0.000 0.293 601 S C -1.089 173.500 174.600 -0.018 0.000 1.092 601 S CA -0.671 57.536 58.200 0.012 0.000 0.980 601 S CB 1.646 64.844 63.200 -0.003 0.000 1.048 601 S HN 0.762 nan 8.310 nan 0.000 0.483 602 V N 1.631 121.536 119.914 -0.014 0.000 2.588 602 V HA 0.464 4.580 4.120 -0.006 0.000 0.304 602 V C -0.441 175.533 176.094 -0.201 0.000 1.042 602 V CA -0.828 61.390 62.300 -0.136 0.000 0.877 602 V CB 1.619 33.340 31.823 -0.171 0.000 0.996 602 V HN 1.038 nan 8.190 nan 0.000 0.425 603 C N 6.204 125.322 119.300 -0.303 0.000 2.295 603 C HA 0.723 5.179 4.460 -0.006 0.000 0.331 603 C C -0.716 173.988 174.990 -0.477 0.000 1.280 603 C CA -0.527 58.311 59.018 -0.300 0.000 1.746 603 C CB -0.478 27.134 27.740 -0.213 0.000 2.328 603 C HN 0.760 nan 8.230 nan 0.000 0.521 604 Y N 6.415 126.410 120.300 -0.508 0.000 2.331 604 Y HA 0.642 5.189 4.550 -0.005 0.000 0.338 604 Y C 0.455 176.123 175.900 -0.386 0.000 0.992 604 Y CA -0.937 56.892 58.100 -0.453 0.000 1.121 604 Y CB 0.718 38.750 38.460 -0.714 0.000 1.184 604 Y HN 0.400 nan 8.280 nan 0.000 0.469 605 I N 4.778 125.203 120.570 -0.241 0.000 2.404 605 I HA 0.397 4.564 4.170 -0.006 0.000 0.293 605 I C -0.664 175.240 176.117 -0.355 0.000 0.992 605 I CA -1.315 59.856 61.300 -0.215 0.000 1.149 605 I CB 0.650 38.511 38.000 -0.231 0.000 1.315 605 I HN 0.432 nan 8.210 nan 0.000 0.446 606 F N 2.876 122.902 119.950 0.126 0.000 2.640 606 F HA 0.523 5.046 4.527 -0.005 0.000 0.324 606 F C 0.325 176.231 175.800 0.177 0.000 1.077 606 F CA -0.859 57.271 58.000 0.217 0.000 0.965 606 F CB 1.545 40.776 39.000 0.384 0.000 1.351 606 F HN 0.396 nan 8.300 nan 0.000 0.487 607 E N 0.609 121.040 120.200 0.386 0.000 2.212 607 E HA 0.669 5.016 4.350 -0.006 0.000 0.268 607 E C -1.364 175.394 176.600 0.264 0.000 0.902 607 E CA -0.535 56.016 56.400 0.251 0.000 0.779 607 E CB 1.943 31.738 29.700 0.159 0.000 1.172 607 E HN 0.685 nan 8.360 nan 0.000 0.409 608 S N 2.128 117.945 115.700 0.195 0.000 2.697 608 S HA 0.359 4.825 4.470 -0.006 0.000 0.289 608 S C -0.413 174.256 174.600 0.115 0.000 1.149 608 S CA -1.007 57.283 58.200 0.149 0.000 0.850 608 S CB 1.016 64.273 63.200 0.094 0.000 1.151 608 S HN 0.628 nan 8.310 nan 0.000 0.491 609 N N 1.613 120.374 118.700 0.102 0.000 3.243 609 N HA 0.190 4.926 4.740 -0.006 0.000 0.310 609 N C -0.292 175.261 175.510 0.073 0.000 1.313 609 N CA -0.144 52.957 53.050 0.085 0.000 1.204 609 N CB -0.485 38.051 38.487 0.082 0.000 1.483 609 N HN 0.703 nan 8.380 nan 0.000 0.553 610 N N 0.965 119.707 118.700 0.071 0.000 2.747 610 N HA -0.202 4.534 4.740 -0.006 0.000 0.249 610 N C -0.560 174.980 175.510 0.050 0.000 1.107 610 N CA 0.875 53.962 53.050 0.060 0.000 0.707 610 N CB -0.870 37.649 38.487 0.053 0.000 1.054 610 N HN 0.553 nan 8.380 nan 0.000 0.555 611 E N -1.834 118.387 120.200 0.035 0.000 2.558 611 E HA 0.208 4.554 4.350 -0.006 0.000 0.205 611 E C 1.734 178.259 176.600 -0.125 0.000 1.006 611 E CA 0.291 56.684 56.400 -0.011 0.000 0.961 611 E CB -0.019 29.712 29.700 0.050 0.000 1.044 611 E HN 0.467 nan 8.360 nan 0.000 0.465 612 G N 1.770 110.549 108.800 -0.036 0.000 2.469 612 G HA2 -0.345 3.612 3.960 -0.006 0.000 0.219 612 G HA3 -0.345 3.612 3.960 -0.006 0.000 0.219 612 G C 1.409 176.288 174.900 -0.036 0.000 1.150 612 G CA 0.872 45.970 45.100 -0.003 0.000 0.763 612 G HN 0.277 nan 8.290 nan 0.000 0.561 613 E N -0.068 120.130 120.200 -0.005 0.000 2.072 613 E HA -0.099 4.248 4.350 -0.006 0.000 0.190 613 E C 2.435 179.000 176.600 -0.059 0.000 0.982 613 E CA 0.717 57.122 56.400 0.008 0.000 0.803 613 E CB 0.049 29.769 29.700 0.033 0.000 0.755 613 E HN 0.108 nan 8.360 nan 0.000 0.453 614 K N 0.511 120.856 120.400 -0.092 0.000 2.097 614 K HA -0.131 4.185 4.320 -0.006 0.000 0.206 614 K C 2.118 178.515 176.600 -0.338 0.000 1.049 614 K CA 0.931 57.164 56.287 -0.089 0.000 0.933 614 K CB -0.330 32.207 32.500 0.061 0.000 0.717 614 K HN 0.332 nan 8.250 nan 0.000 0.442 615 I N 0.302 120.438 120.570 -0.724 0.000 2.202 615 I HA -0.309 3.857 4.170 -0.006 0.000 0.242 615 I C 2.418 178.182 176.117 -0.587 0.000 1.091 615 I CA 0.889 61.506 61.300 -1.138 0.000 1.368 615 I CB -0.398 36.732 38.000 -1.450 0.000 1.058 615 I HN 0.072 nan 8.210 nan 0.000 0.410 616 C N 0.737 119.868 119.300 -0.281 0.000 2.425 616 C HA -0.163 4.293 4.460 -0.006 0.000 0.277 616 C C 2.442 177.446 174.990 0.024 0.000 1.280 616 C CA 0.787 59.842 59.018 0.061 0.000 1.744 616 C CB -1.034 26.868 27.740 0.271 0.000 1.989 616 C HN 0.521 nan 8.230 nan 0.000 0.491 617 D N 0.227 120.617 120.400 -0.016 0.000 2.144 617 D HA -0.108 4.528 4.640 -0.006 0.000 0.199 617 D C 2.322 178.615 176.300 -0.011 0.000 0.984 617 D CA 1.576 55.585 54.000 0.015 0.000 0.834 617 D CB -0.524 40.290 40.800 0.023 0.000 0.955 617 D HN 0.459 nan 8.370 nan 0.000 0.465 618 S N -0.285 115.386 115.700 -0.048 0.000 2.368 618 S HA -0.101 4.366 4.470 -0.006 0.000 0.224 618 S C 2.111 176.655 174.600 -0.093 0.000 1.029 618 S CA 0.850 59.043 58.200 -0.011 0.000 0.988 618 S CB -0.187 63.077 63.200 0.105 0.000 0.838 618 S HN 0.034 nan 8.310 nan 0.000 0.462 619 V N 1.538 121.324 119.914 -0.213 0.000 2.358 619 V HA -0.032 4.084 4.120 -0.006 0.000 0.246 619 V C 2.765 178.649 176.094 -0.349 0.000 1.047 619 V CA 1.799 63.880 62.300 -0.366 0.000 1.035 619 V CB -1.535 29.905 31.823 -0.639 0.000 0.658 619 V HN 0.620 nan 8.190 nan 0.000 0.452 620 G N 0.013 108.690 108.800 -0.205 0.000 2.418 620 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.217 620 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.217 620 G C 1.592 176.482 174.900 -0.017 0.000 1.158 620 G CA 1.158 46.252 45.100 -0.010 0.000 0.771 620 G HN 0.445 nan 8.290 nan 0.000 0.545 621 L N 1.431 122.643 121.223 -0.018 0.000 2.012 621 L HA 0.099 4.435 4.340 -0.006 0.000 0.210 621 L C 3.050 179.910 176.870 -0.016 0.000 1.073 621 L CA 2.316 57.156 54.840 0.000 0.000 0.748 621 L CB -0.768 41.299 42.059 0.012 0.000 0.891 621 L HN 0.230 nan 8.230 nan 0.000 0.431 622 A N -0.618 122.175 122.820 -0.045 0.000 1.908 622 A HA -0.244 4.073 4.320 -0.006 0.000 0.218 622 A C 2.353 179.907 177.584 -0.051 0.000 1.181 622 A CA 2.076 54.085 52.037 -0.047 0.000 0.627 622 A CB -0.565 18.392 19.000 -0.072 0.000 0.818 622 A HN 0.532 nan 8.150 nan 0.000 0.445 623 K N -1.111 119.247 120.400 -0.071 0.000 2.211 623 K HA -0.155 4.161 4.320 -0.006 0.000 0.203 623 K C 2.318 178.881 176.600 -0.060 0.000 1.050 623 K CA 1.384 57.641 56.287 -0.051 0.000 0.945 623 K CB -0.064 32.421 32.500 -0.026 0.000 0.732 623 K HN 0.527 nan 8.250 nan 0.000 0.451 624 Q N 1.413 121.172 119.800 -0.068 0.000 2.046 624 Q HA -0.079 4.257 4.340 -0.006 0.000 0.200 624 Q C 1.793 177.700 176.000 -0.155 0.000 0.975 624 Q CA 1.423 57.132 55.803 -0.157 0.000 0.836 624 Q CB -0.111 28.582 28.738 -0.075 0.000 0.896 624 Q HN 0.257 nan 8.270 nan 0.000 0.428 625 I N 0.256 120.817 120.570 -0.014 0.000 2.163 625 I HA -0.325 3.841 4.170 -0.006 0.000 0.243 625 I C 2.223 178.357 176.117 0.029 0.000 1.085 625 I CA 1.211 62.543 61.300 0.052 0.000 1.347 625 I CB -0.536 37.488 38.000 0.040 0.000 1.044 625 I HN 0.312 nan 8.210 nan 0.000 0.408 626 A N 0.268 123.083 122.820 -0.008 0.000 1.933 626 A HA -0.180 4.136 4.320 -0.006 0.000 0.218 626 A C 2.218 179.794 177.584 -0.014 0.000 1.175 626 A CA 1.373 53.406 52.037 -0.006 0.000 0.628 626 A CB -0.647 18.344 19.000 -0.014 0.000 0.814 626 A HN 0.353 nan 8.150 nan 0.000 0.444 627 L N -1.090 120.094 121.223 -0.065 0.000 2.109 627 L HA -0.098 4.238 4.340 -0.006 0.000 0.207 627 L C 2.348 179.188 176.870 -0.050 0.000 1.086 627 L CA 1.765 56.550 54.840 -0.091 0.000 0.760 627 L CB -0.595 41.358 42.059 -0.178 0.000 0.910 627 L HN 0.470 nan 8.230 nan 0.000 0.437 628 H N -0.972 118.105 119.070 0.012 0.000 2.395 628 H HA 0.093 4.646 4.556 -0.006 0.000 0.299 628 H C 2.149 177.481 175.328 0.007 0.000 1.070 628 H CA 1.088 57.142 56.048 0.010 0.000 1.356 628 H CB -0.359 29.408 29.762 0.009 0.000 1.401 628 H HN 0.413 nan 8.280 nan 0.000 0.524 629 A N 0.982 123.878 122.820 0.127 0.000 1.902 629 A HA -0.206 4.111 4.320 -0.006 0.000 0.217 629 A C 2.408 180.023 177.584 0.051 0.000 1.181 629 A CA 1.929 54.008 52.037 0.070 0.000 0.623 629 A CB -0.282 18.746 19.000 0.046 0.000 0.818 629 A HN 0.389 nan 8.150 nan 0.000 0.443 630 E N 0.255 120.481 120.200 0.044 0.000 2.077 630 E HA -0.127 4.220 4.350 -0.006 0.000 0.193 630 E C 1.815 178.438 176.600 0.038 0.000 0.989 630 E CA 1.323 57.742 56.400 0.031 0.000 0.800 630 E CB -0.413 29.298 29.700 0.019 0.000 0.746 630 E HN 0.594 nan 8.360 nan 0.000 0.452 631 L N 0.545 121.801 121.223 0.056 0.000 2.046 631 L HA -0.171 4.165 4.340 -0.006 0.000 0.208 631 L C 1.979 178.878 176.870 0.048 0.000 1.077 631 L CA 1.398 56.274 54.840 0.059 0.000 0.747 631 L CB -0.466 41.651 42.059 0.098 0.000 0.896 631 L HN 0.146 nan 8.230 nan 0.000 0.432 632 D N -0.379 120.052 120.400 0.051 0.000 2.144 632 D HA -0.169 4.467 4.640 -0.006 0.000 0.199 632 D C 2.232 178.546 176.300 0.022 0.000 0.984 632 D CA 0.862 54.881 54.000 0.031 0.000 0.834 632 D CB -0.155 40.662 40.800 0.028 0.000 0.955 632 D HN 0.161 nan 8.370 nan 0.000 0.465 633 R N 0.789 121.303 120.500 0.024 0.000 2.070 633 R HA -0.049 4.287 4.340 -0.006 0.000 0.233 633 R C 2.132 178.441 176.300 0.015 0.000 1.137 633 R CA 1.082 57.193 56.100 0.018 0.000 0.945 633 R CB 0.048 30.359 30.300 0.017 0.000 0.845 633 R HN 0.111 nan 8.270 nan 0.000 0.430 634 R N -0.310 120.201 120.500 0.018 0.000 2.148 634 R HA -0.048 4.288 4.340 -0.006 0.000 0.227 634 R C 2.215 178.523 176.300 0.014 0.000 1.103 634 R CA 1.078 57.188 56.100 0.016 0.000 0.983 634 R CB -0.173 30.137 30.300 0.017 0.000 0.874 634 R HN 0.257 nan 8.270 nan 0.000 0.451 635 A N 0.512 123.341 122.820 0.016 0.000 1.897 635 A HA -0.083 4.233 4.320 -0.006 0.000 0.215 635 A C 2.155 179.744 177.584 0.009 0.000 1.181 635 A CA 1.358 53.403 52.037 0.013 0.000 0.620 635 A CB -0.248 18.761 19.000 0.014 0.000 0.821 635 A HN 0.178 nan 8.150 nan 0.000 0.443 636 S N -0.632 115.073 115.700 0.009 0.000 2.402 636 S HA -0.141 4.326 4.470 -0.006 0.000 0.229 636 S C 1.891 176.495 174.600 0.006 0.000 1.021 636 S CA 1.319 59.523 58.200 0.006 0.000 0.974 636 S CB -0.181 63.022 63.200 0.006 0.000 0.800 636 S HN 0.744 nan 8.310 nan 0.000 0.484 637 E N 1.367 121.572 120.200 0.007 0.000 2.047 637 E HA -0.152 4.194 4.350 -0.006 0.000 0.191 637 E C 2.066 178.669 176.600 0.006 0.000 0.987 637 E CA 1.061 57.465 56.400 0.007 0.000 0.799 637 E CB -0.039 29.666 29.700 0.008 0.000 0.752 637 E HN 0.351 nan 8.360 nan 0.000 0.449 638 K N 0.014 120.419 120.400 0.007 0.000 2.155 638 K HA -0.197 4.120 4.320 -0.006 0.000 0.203 638 K C 2.256 178.860 176.600 0.005 0.000 1.052 638 K CA 1.168 57.459 56.287 0.007 0.000 0.948 638 K CB 0.046 32.551 32.500 0.008 0.000 0.728 638 K HN -0.019 nan 8.250 nan 0.000 0.448 639 Q N 1.510 121.313 119.800 0.005 0.000 2.096 639 Q HA -0.171 4.166 4.340 -0.006 0.000 0.204 639 Q C 1.407 177.409 176.000 0.003 0.000 0.982 639 Q CA 1.898 57.704 55.803 0.004 0.000 0.850 639 Q CB 0.087 28.827 28.738 0.003 0.000 0.901 639 Q HN 0.233 nan 8.270 nan 0.000 0.422 640 K N -0.116 120.286 120.400 0.003 0.000 2.057 640 K HA -0.147 4.170 4.320 -0.006 0.000 0.207 640 K C 2.101 178.703 176.600 0.003 0.000 1.049 640 K CA 1.547 57.835 56.287 0.003 0.000 0.931 640 K CB -0.103 32.398 32.500 0.003 0.000 0.714 640 K HN 0.354 nan 8.250 nan 0.000 0.440 641 E N 0.694 120.897 120.200 0.004 0.000 2.106 641 E HA -0.154 4.193 4.350 -0.006 0.000 0.192 641 E C 2.044 178.646 176.600 0.003 0.000 0.984 641 E CA 0.768 57.170 56.400 0.004 0.000 0.806 641 E CB -0.016 29.687 29.700 0.004 0.000 0.750 641 E HN 0.179 nan 8.360 nan 0.000 0.458 642 I N 1.801 122.373 120.570 0.003 0.000 2.113 642 I HA -0.253 3.914 4.170 -0.006 0.000 0.238 642 I C 2.216 178.334 176.117 0.003 0.000 1.070 642 I CA 1.592 62.894 61.300 0.003 0.000 1.332 642 I CB -1.200 36.803 38.000 0.003 0.000 1.044 642 I HN 0.164 nan 8.210 nan 0.000 0.402 643 E N 0.722 120.924 120.200 0.002 0.000 2.051 643 E HA -0.176 4.170 4.350 -0.006 0.000 0.192 643 E C 1.216 177.817 176.600 0.002 0.000 0.991 643 E CA 0.775 57.176 56.400 0.002 0.000 0.799 643 E CB -0.246 29.455 29.700 0.002 0.000 0.748 643 E HN 0.447 nan 8.360 nan 0.000 0.449 644 R N 1.635 122.136 120.500 0.002 0.000 4.576 644 R HA 0.144 4.480 4.340 -0.006 0.000 0.185 644 R C -0.104 176.197 176.300 0.002 0.000 1.837 644 R CA -0.283 55.818 56.100 0.002 0.000 1.520 644 R CB 0.038 30.339 30.300 0.002 0.000 1.403 644 R HN -0.022 nan 8.270 nan 0.000 0.831 645 V N 0.000 119.915 119.914 0.002 0.000 2.409 645 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 645 V CA 0.000 62.301 62.300 0.002 0.000 1.235 645 V CB 0.000 31.824 31.823 0.002 0.000 1.184 645 V HN 0.000 nan 8.190 nan 0.000 0.556