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 3llr_1_D DATA FIRST_RESID 9 DATA SEQUENCE EYEDGRGFGI GELVWGKLRG FSWWPGRIVS WWMTGRSRAA EGTRWVMWFG DATA SEQUENCE DGKFSVVCVE KLMPLSSFCS AFHQATYNKQ PMYRKAIYEV LQVASSRAGK DATA SEQUENCE LFPVCHDSDE SDTAKAVEVQ NKPMIEWALG GFQPSGPKGL EPP 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.527 176.600 -0.122 0.000 1.382 9 E CA 0.000 56.294 56.400 -0.178 0.000 0.976 9 E CB 0.000 29.517 29.700 -0.305 0.000 0.812 10 Y N 0.378 120.728 120.300 0.083 0.000 4.177 10 Y HA -0.237 4.313 4.550 -0.001 0.000 0.227 10 Y C -0.059 175.880 175.900 0.064 0.000 1.154 10 Y CA 0.644 58.786 58.100 0.072 0.000 1.887 10 Y CB -1.142 37.370 38.460 0.086 0.000 1.594 10 Y HN 0.536 nan 8.280 nan 0.000 0.668 11 E N 2.052 122.346 120.200 0.156 0.000 1.852 11 E HA 0.034 4.383 4.350 -0.001 0.000 0.276 11 E C 0.315 176.972 176.600 0.095 0.000 1.163 11 E CA 0.428 56.894 56.400 0.111 0.000 1.117 11 E CB 0.068 29.812 29.700 0.074 0.000 1.124 11 E HN 0.493 nan 8.360 nan 0.000 0.458 12 D N 0.647 121.111 120.400 0.106 0.000 2.525 12 D HA 0.098 4.737 4.640 -0.001 0.000 0.231 12 D C 1.174 177.517 176.300 0.072 0.000 1.216 12 D CA 0.122 54.171 54.000 0.083 0.000 0.813 12 D CB 0.413 41.267 40.800 0.089 0.000 1.108 12 D HN 0.367 nan 8.370 nan 0.000 0.524 13 G N 1.306 110.150 108.800 0.073 0.000 2.162 13 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.260 13 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.260 13 G C 0.801 175.737 174.900 0.060 0.000 0.976 13 G CA 0.248 45.383 45.100 0.057 0.000 0.655 13 G HN 0.435 nan 8.290 nan 0.000 0.533 14 R N 0.364 120.915 120.500 0.085 0.000 2.586 14 R HA 0.454 4.794 4.340 -0.001 0.000 0.306 14 R C 1.718 178.104 176.300 0.142 0.000 1.079 14 R CA 0.345 56.513 56.100 0.112 0.000 1.083 14 R CB 0.071 30.448 30.300 0.128 0.000 1.306 14 R HN 1.171 nan 8.270 nan 0.000 0.567 15 G N 1.580 110.417 108.800 0.061 0.000 2.574 15 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.282 15 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.282 15 G C 0.074 175.013 174.900 0.066 0.000 1.257 15 G CA -0.009 45.072 45.100 -0.033 0.000 0.956 15 G HN 0.438 nan 8.290 nan 0.000 0.560 16 F N -0.367 119.576 119.950 -0.012 0.000 2.866 16 F HA -0.110 4.417 4.527 -0.000 0.000 0.254 16 F C 1.779 177.535 175.800 -0.073 0.000 1.009 16 F CA 1.083 59.054 58.000 -0.047 0.000 0.907 16 F CB -1.602 37.351 39.000 -0.078 0.000 0.859 16 F HN 1.231 nan 8.300 nan 0.000 0.842 17 G N 0.447 109.302 108.800 0.091 0.000 2.634 17 G HA2 0.481 4.441 3.960 -0.001 0.000 0.255 17 G HA3 0.481 4.441 3.960 -0.001 0.000 0.255 17 G C 0.216 175.195 174.900 0.131 0.000 1.205 17 G CA -0.898 44.280 45.100 0.130 0.000 0.884 17 G HN 0.379 nan 8.290 nan 0.000 0.549 18 I N 0.860 121.551 120.570 0.201 0.000 2.826 18 I HA 0.127 4.297 4.170 -0.001 0.000 0.295 18 I C 1.618 177.796 176.117 0.102 0.000 1.213 18 I CA 1.996 63.394 61.300 0.164 0.000 1.436 18 I CB 0.430 38.533 38.000 0.172 0.000 1.348 18 I HN 0.918 nan 8.210 nan 0.000 0.570 19 G N 3.893 112.740 108.800 0.078 0.000 2.194 19 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.236 19 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.236 19 G C 0.133 175.077 174.900 0.072 0.000 0.987 19 G CA -0.416 44.727 45.100 0.072 0.000 0.635 19 G HN 0.650 nan 8.290 nan 0.000 0.520 20 E N 0.534 120.778 120.200 0.074 0.000 2.344 20 E HA 0.432 4.782 4.350 -0.001 0.000 0.270 20 E C 0.504 177.164 176.600 0.100 0.000 1.021 20 E CA -0.253 56.192 56.400 0.075 0.000 0.887 20 E CB 0.777 30.526 29.700 0.081 0.000 0.997 20 E HN 0.378 nan 8.360 nan 0.000 0.429 21 L N 4.071 125.347 121.223 0.089 0.000 2.290 21 L HA 0.287 4.626 4.340 -0.001 0.000 0.284 21 L C 0.100 177.034 176.870 0.106 0.000 1.078 21 L CA -0.564 54.342 54.840 0.110 0.000 0.815 21 L CB 0.415 42.514 42.059 0.067 0.000 1.162 21 L HN 0.322 nan 8.230 nan 0.000 0.435 22 V N -0.626 119.359 119.914 0.119 0.000 3.102 22 V HA 0.591 4.710 4.120 -0.001 0.000 0.312 22 V C -1.347 174.819 176.094 0.121 0.000 1.135 22 V CA -1.015 61.399 62.300 0.189 0.000 1.022 22 V CB 1.926 33.895 31.823 0.243 0.000 1.056 22 V HN 0.660 nan 8.190 nan 0.000 0.436 23 W N 0.435 121.935 121.300 0.332 0.000 2.469 23 W HA 0.809 5.469 4.660 -0.001 0.000 0.320 23 W C 0.495 177.416 176.519 0.669 0.000 1.086 23 W CA -0.120 57.511 57.345 0.476 0.000 1.211 23 W CB 2.034 31.682 29.460 0.314 0.000 1.298 23 W HN 1.042 nan 8.180 nan 0.000 0.525 24 G N 2.439 111.875 108.800 1.061 0.000 2.566 24 G HA2 0.536 4.496 3.960 -0.001 0.000 0.311 24 G HA3 0.536 4.496 3.960 -0.001 0.000 0.311 24 G C -1.840 173.373 174.900 0.523 0.000 1.322 24 G CA -0.982 44.630 45.100 0.853 0.000 0.969 24 G HN 0.233 nan 8.290 nan 0.000 0.490 25 K N 2.461 122.835 120.400 -0.044 0.000 2.367 25 K HA 0.574 4.894 4.320 -0.001 0.000 0.263 25 K C -0.569 175.915 176.600 -0.194 0.000 1.000 25 K CA -0.497 55.486 56.287 -0.507 0.000 0.891 25 K CB 0.685 32.284 32.500 -1.502 0.000 1.117 25 K HN 0.345 nan 8.250 nan 0.000 0.443 26 L N 3.298 124.463 121.223 -0.096 0.000 2.334 26 L HA 0.539 4.879 4.340 -0.001 0.000 0.275 26 L C 0.265 177.164 176.870 0.047 0.000 1.036 26 L CA -1.386 53.459 54.840 0.009 0.000 0.807 26 L CB 1.447 43.517 42.059 0.019 0.000 1.231 26 L HN 0.531 nan 8.230 nan 0.000 0.438 27 R N 1.344 121.857 120.500 0.023 0.000 2.480 27 R HA 0.241 4.581 4.340 -0.001 0.000 0.303 27 R C 0.866 177.109 176.300 -0.095 0.000 0.985 27 R CA 1.332 57.409 56.100 -0.038 0.000 1.051 27 R CB -0.168 30.109 30.300 -0.040 0.000 0.935 27 R HN 0.833 nan 8.270 nan 0.000 0.410 28 G N 2.513 111.187 108.800 -0.210 0.000 2.175 28 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 28 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 28 G C -0.321 174.172 174.900 -0.678 0.000 0.982 28 G CA -0.012 44.822 45.100 -0.444 0.000 0.641 28 G HN 0.471 nan 8.290 nan 0.000 0.527 29 F N 1.117 120.980 119.950 -0.145 0.000 2.579 29 F HA 0.743 5.269 4.527 -0.001 0.000 0.324 29 F C 0.875 176.625 175.800 -0.084 0.000 1.058 29 F CA -0.664 57.255 58.000 -0.134 0.000 0.944 29 F CB 1.840 40.702 39.000 -0.230 0.000 1.245 29 F HN 0.007 nan 8.300 nan 0.000 0.477 30 S N -0.186 115.669 115.700 0.259 0.000 2.584 30 S HA 0.049 4.519 4.470 -0.001 0.000 0.270 30 S C -0.882 173.948 174.600 0.383 0.000 1.346 30 S CA -0.625 57.743 58.200 0.280 0.000 1.018 30 S CB 0.260 63.667 63.200 0.346 0.000 0.899 30 S HN 0.429 nan 8.310 nan 0.000 0.542 31 W N 1.875 123.394 121.300 0.365 0.000 2.385 31 W HA 0.121 4.781 4.660 -0.000 0.000 0.336 31 W C 0.227 177.214 176.519 0.780 0.000 1.351 31 W CA 0.368 57.995 57.345 0.469 0.000 1.295 31 W CB 0.303 29.913 29.460 0.251 0.000 1.239 31 W HN 0.473 nan 8.180 nan 0.000 0.565 32 W N 6.377 128.159 121.300 0.803 0.000 2.883 32 W HA 0.277 4.937 4.660 -0.001 0.000 0.335 32 W C -2.526 174.317 176.519 0.540 0.000 1.083 32 W CA -2.802 54.889 57.345 0.575 0.000 1.233 32 W CB 2.040 31.537 29.460 0.062 0.000 1.412 32 W HN 0.119 nan 8.180 nan 0.000 0.490 33 P HA 0.311 nan 4.420 nan 0.000 0.271 33 P C -0.148 177.475 177.300 0.538 0.000 1.216 33 P CA 0.525 63.584 63.100 -0.068 0.000 0.771 33 P CB 1.167 32.649 31.700 -0.363 0.000 0.864 34 G N 2.132 111.157 108.800 0.375 0.000 2.721 34 G HA2 0.736 4.695 3.960 -0.001 0.000 0.296 34 G HA3 0.736 4.695 3.960 -0.001 0.000 0.296 34 G C -1.613 173.287 174.900 0.000 0.000 1.383 34 G CA -0.971 44.181 45.100 0.087 0.000 0.788 34 G HN 0.603 nan 8.290 nan 0.000 0.500 35 R N -0.742 119.605 120.500 -0.256 0.000 2.673 35 R HA 0.626 4.966 4.340 -0.001 0.000 0.281 35 R C -0.969 175.261 176.300 -0.117 0.000 0.991 35 R CA -0.932 55.113 56.100 -0.092 0.000 0.896 35 R CB 1.681 31.965 30.300 -0.027 0.000 1.201 35 R HN 0.304 nan 8.270 nan 0.000 0.457 36 I N 3.714 124.265 120.570 -0.032 0.000 2.533 36 I HA 0.096 4.265 4.170 -0.001 0.000 0.284 36 I C 0.717 176.843 176.117 0.014 0.000 1.109 36 I CA -0.225 61.060 61.300 -0.026 0.000 1.412 36 I CB 0.679 38.677 38.000 -0.005 0.000 1.396 36 I HN 0.591 nan 8.210 nan 0.000 0.543 37 V N 3.113 123.050 119.914 0.039 0.000 3.046 37 V HA 0.664 4.783 4.120 -0.001 0.000 0.316 37 V C 0.131 176.223 176.094 -0.005 0.000 1.104 37 V CA -0.891 61.390 62.300 -0.031 0.000 1.006 37 V CB 1.723 33.495 31.823 -0.086 0.000 1.058 37 V HN 0.739 nan 8.190 nan 0.000 0.440 38 S N 2.599 118.076 115.700 -0.373 0.000 2.593 38 S HA 0.177 4.647 4.470 -0.001 0.000 0.269 38 S C 0.911 175.069 174.600 -0.737 0.000 1.334 38 S CA 0.059 57.903 58.200 -0.595 0.000 1.015 38 S CB 0.615 63.072 63.200 -1.238 0.000 0.912 38 S HN 1.173 nan 8.310 nan 0.000 0.541 39 W N 4.760 125.710 121.300 -0.582 0.000 2.465 39 W HA -0.052 4.608 4.660 -0.001 0.000 0.268 39 W C 1.560 177.717 176.519 -0.602 0.000 1.242 39 W CA 0.619 57.584 57.345 -0.633 0.000 1.248 39 W CB -1.133 28.204 29.460 -0.205 0.000 1.118 39 W HN 0.926 nan 8.180 nan 0.000 0.587 40 W N 2.360 122.923 121.300 -1.228 0.000 2.525 40 W HA -0.032 4.627 4.660 -0.001 0.000 0.259 40 W C 1.897 177.989 176.519 -0.712 0.000 1.253 40 W CA 1.204 57.814 57.345 -1.224 0.000 1.262 40 W CB -1.448 27.372 29.460 -1.068 0.000 1.122 40 W HN 0.028 nan 8.180 nan 0.000 0.607 41 M N 1.079 120.356 119.600 -0.539 0.000 2.495 41 M HA 0.162 4.641 4.480 -0.001 0.000 0.237 41 M C 1.565 177.396 176.300 -0.782 0.000 1.131 41 M CA 1.481 56.543 55.300 -0.398 0.000 1.032 41 M CB -0.687 31.716 32.600 -0.328 0.000 1.513 41 M HN -0.126 nan 8.290 nan 0.000 0.488 42 T N -3.249 110.673 114.554 -1.054 0.000 3.054 42 T HA 0.345 4.695 4.350 -0.001 0.000 0.259 42 T C 1.695 175.993 174.700 -0.670 0.000 1.092 42 T CA 0.791 62.071 62.100 -1.366 0.000 1.121 42 T CB -0.222 67.599 68.868 -1.746 0.000 0.912 42 T HN 0.717 nan 8.240 nan 0.000 0.489 43 G N 1.333 109.876 108.800 -0.428 0.000 2.148 43 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.254 43 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.254 43 G C 0.340 175.179 174.900 -0.101 0.000 0.981 43 G CA 0.496 45.481 45.100 -0.192 0.000 0.670 43 G HN 0.689 nan 8.290 nan 0.000 0.528 44 R N -0.213 120.193 120.500 -0.157 0.000 3.139 44 R HA 0.828 5.167 4.340 -0.001 0.000 0.218 44 R C 0.686 177.122 176.300 0.226 0.000 1.637 44 R CA 0.201 56.315 56.100 0.023 0.000 0.971 44 R CB 0.146 30.460 30.300 0.025 0.000 2.211 44 R HN 0.191 nan 8.270 nan 0.000 0.535 45 S N -0.082 115.786 115.700 0.281 0.000 2.722 45 S HA 0.455 4.925 4.470 -0.001 0.000 0.292 45 S C -0.577 174.105 174.600 0.136 0.000 1.135 45 S CA -0.825 57.455 58.200 0.134 0.000 1.003 45 S CB 1.141 64.373 63.200 0.053 0.000 1.067 45 S HN 0.244 nan 8.310 nan 0.000 0.546 46 R N 0.916 121.122 120.500 -0.489 0.000 2.583 46 R HA 0.236 4.576 4.340 -0.001 0.000 0.274 46 R C 0.298 176.597 176.300 -0.002 0.000 0.998 46 R CA -0.030 55.773 56.100 -0.495 0.000 1.081 46 R CB 0.064 29.892 30.300 -0.787 0.000 0.940 46 R HN 0.707 nan 8.270 nan 0.000 0.413 47 A N 2.642 125.554 122.820 0.153 0.000 2.477 47 A HA 0.395 4.715 4.320 -0.001 0.000 0.246 47 A C 0.423 177.977 177.584 -0.050 0.000 1.078 47 A CA -0.134 51.881 52.037 -0.036 0.000 0.770 47 A CB 0.380 19.344 19.000 -0.059 0.000 1.011 47 A HN 0.837 nan 8.150 nan 0.000 0.494 48 A N 2.468 125.228 122.820 -0.100 0.000 2.475 48 A HA 0.401 4.720 4.320 -0.001 0.000 0.239 48 A C 0.317 177.879 177.584 -0.036 0.000 1.087 48 A CA -0.117 51.879 52.037 -0.069 0.000 0.779 48 A CB -0.240 18.712 19.000 -0.080 0.000 1.036 48 A HN 0.869 nan 8.150 nan 0.000 0.506 49 E N 0.184 120.371 120.200 -0.021 0.000 2.465 49 E HA 0.372 4.721 4.350 -0.001 0.000 0.260 49 E C 1.062 177.659 176.600 -0.004 0.000 0.980 49 E CA 1.370 57.772 56.400 0.002 0.000 0.927 49 E CB -0.008 29.693 29.700 0.001 0.000 0.934 49 E HN 1.487 nan 8.360 nan 0.000 0.459 50 G N 2.313 111.121 108.800 0.014 0.000 2.143 50 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 50 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 50 G C 0.290 175.164 174.900 -0.044 0.000 0.991 50 G CA 0.508 45.607 45.100 -0.001 0.000 0.689 50 G HN 0.850 nan 8.290 nan 0.000 0.522 51 T N -2.901 111.616 114.554 -0.062 0.000 2.901 51 T HA 0.855 5.204 4.350 -0.001 0.000 0.293 51 T C -0.555 174.032 174.700 -0.189 0.000 1.084 51 T CA -1.011 61.003 62.100 -0.143 0.000 1.008 51 T CB 2.752 71.510 68.868 -0.184 0.000 1.170 51 T HN 0.351 nan 8.240 nan 0.000 0.509 52 R N 0.017 120.338 120.500 -0.299 0.000 2.744 52 R HA 0.299 4.638 4.340 -0.001 0.000 0.279 52 R C -1.517 174.617 176.300 -0.275 0.000 0.977 52 R CA -0.586 55.271 56.100 -0.404 0.000 0.906 52 R CB 1.629 31.618 30.300 -0.519 0.000 1.197 52 R HN 0.801 nan 8.270 nan 0.000 0.463 53 W N 1.934 123.217 121.300 -0.029 0.000 2.356 53 W HA 0.295 4.954 4.660 -0.001 0.000 0.311 53 W C 0.570 177.000 176.519 -0.148 0.000 1.328 53 W CA -0.276 57.050 57.345 -0.032 0.000 1.251 53 W CB 1.009 30.494 29.460 0.041 0.000 1.280 53 W HN 0.152 nan 8.180 nan 0.000 0.524 54 V N 6.983 126.887 119.914 -0.016 0.000 2.555 54 V HA 0.552 4.672 4.120 -0.001 0.000 0.302 54 V C -0.601 175.233 176.094 -0.433 0.000 1.038 54 V CA -1.315 60.789 62.300 -0.325 0.000 0.887 54 V CB 1.625 33.068 31.823 -0.632 0.000 0.991 54 V HN 0.563 nan 8.190 nan 0.000 0.434 55 M N 7.428 126.810 119.600 -0.364 0.000 2.113 55 M HA 0.470 4.950 4.480 -0.001 0.000 0.352 55 M C -1.322 174.617 176.300 -0.601 0.000 1.170 55 M CA -0.393 54.624 55.300 -0.470 0.000 1.053 55 M CB 0.722 33.139 32.600 -0.305 0.000 1.601 55 M HN 0.817 nan 8.290 nan 0.000 0.459 56 W N 4.640 125.782 121.300 -0.264 0.000 2.272 56 W HA 0.372 5.032 4.660 -0.001 0.000 0.318 56 W C -0.593 175.828 176.519 -0.163 0.000 1.255 56 W CA -0.499 56.770 57.345 -0.125 0.000 1.200 56 W CB 0.247 29.651 29.460 -0.093 0.000 1.170 56 W HN 0.475 nan 8.180 nan 0.000 0.549 57 F N 1.374 121.571 119.950 0.411 0.000 2.440 57 F HA 0.448 4.974 4.527 -0.001 0.000 0.323 57 F C 1.580 177.628 175.800 0.414 0.000 1.192 57 F CA 1.432 59.601 58.000 0.281 0.000 1.252 57 F CB 0.595 39.687 39.000 0.153 0.000 1.214 57 F HN 0.694 nan 8.300 nan 0.000 0.578 58 G N 1.276 110.370 108.800 0.489 0.000 4.165 58 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.211 58 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.211 58 G C 0.578 175.625 174.900 0.246 0.000 1.469 58 G CA 0.391 45.727 45.100 0.394 0.000 0.964 58 G HN 0.763 nan 8.290 nan 0.000 0.613 59 D N 0.520 121.033 120.400 0.187 0.000 2.500 59 D HA 0.414 5.054 4.640 -0.001 0.000 0.218 59 D C 1.699 177.995 176.300 -0.007 0.000 1.140 59 D CA 1.291 55.331 54.000 0.066 0.000 0.830 59 D CB -0.242 40.563 40.800 0.007 0.000 1.055 59 D HN 1.959 nan 8.370 nan 0.000 0.512 60 G N 1.116 109.903 108.800 -0.021 0.000 2.179 60 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.257 60 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.257 60 G C 0.097 174.736 174.900 -0.435 0.000 1.010 60 G CA 0.350 45.322 45.100 -0.213 0.000 0.736 60 G HN 0.445 nan 8.290 nan 0.000 0.513 61 K N -0.891 119.381 120.400 -0.213 0.000 2.258 61 K HA 0.503 4.823 4.320 -0.001 0.000 0.264 61 K C 0.017 176.446 176.600 -0.286 0.000 1.007 61 K CA 0.000 56.177 56.287 -0.183 0.000 0.941 61 K CB 0.413 32.939 32.500 0.042 0.000 0.966 61 K HN 0.147 nan 8.250 nan 0.000 0.480 62 F N 0.163 120.182 119.950 0.114 0.000 2.450 62 F HA 0.310 4.836 4.527 -0.001 0.000 0.332 62 F C 0.289 176.278 175.800 0.315 0.000 1.093 62 F CA -0.549 57.519 58.000 0.113 0.000 1.003 62 F CB 1.953 40.973 39.000 0.033 0.000 1.151 62 F HN 0.292 nan 8.300 nan 0.000 0.474 63 S N 1.096 117.071 115.700 0.459 0.000 2.536 63 S HA 0.462 4.931 4.470 -0.001 0.000 0.271 63 S C -1.071 173.505 174.600 -0.041 0.000 1.134 63 S CA -0.829 57.562 58.200 0.318 0.000 0.897 63 S CB 2.031 65.507 63.200 0.460 0.000 1.094 63 S HN 0.279 nan 8.310 nan 0.000 0.473 64 V N 2.943 122.601 119.914 -0.427 0.000 2.455 64 V HA 0.385 4.505 4.120 -0.001 0.000 0.273 64 V C -0.404 175.523 176.094 -0.278 0.000 1.045 64 V CA -0.109 61.797 62.300 -0.656 0.000 0.976 64 V CB 0.876 32.227 31.823 -0.787 0.000 0.993 64 V HN 0.673 nan 8.190 nan 0.000 0.475 65 V N 4.784 124.551 119.914 -0.246 0.000 2.577 65 V HA 0.322 4.442 4.120 -0.001 0.000 0.303 65 V C 0.208 176.202 176.094 -0.165 0.000 1.042 65 V CA -0.884 61.338 62.300 -0.131 0.000 0.872 65 V CB 1.854 33.645 31.823 -0.053 0.000 0.998 65 V HN 1.114 nan 8.190 nan 0.000 0.423 66 C N 3.964 123.193 119.300 -0.119 0.000 2.676 66 C HA 0.371 4.830 4.460 -0.001 0.000 0.416 66 C C 2.134 177.045 174.990 -0.131 0.000 1.299 66 C CA 0.144 59.096 59.018 -0.111 0.000 2.048 66 C CB 0.050 27.750 27.740 -0.067 0.000 2.713 66 C HN 0.976 nan 8.230 nan 0.000 0.624 67 V N -0.102 119.728 119.914 -0.140 0.000 2.568 67 V HA -0.149 3.970 4.120 -0.001 0.000 0.253 67 V C 2.129 178.159 176.094 -0.107 0.000 1.072 67 V CA 2.214 64.392 62.300 -0.203 0.000 1.084 67 V CB -1.239 30.547 31.823 -0.063 0.000 0.676 67 V HN 0.942 nan 8.190 nan 0.000 0.469 68 E N 0.437 120.629 120.200 -0.013 0.000 2.268 68 E HA -0.036 4.313 4.350 -0.001 0.000 0.195 68 E C 1.604 178.270 176.600 0.109 0.000 0.995 68 E CA 0.680 57.115 56.400 0.058 0.000 0.836 68 E CB -0.139 29.592 29.700 0.051 0.000 0.763 68 E HN 0.504 nan 8.360 nan 0.000 0.491 69 K N 0.226 120.663 120.400 0.062 0.000 2.493 69 K HA 0.257 4.577 4.320 -0.001 0.000 0.207 69 K C -0.391 176.352 176.600 0.237 0.000 1.033 69 K CA 0.030 56.385 56.287 0.114 0.000 1.161 69 K CB 0.451 32.938 32.500 -0.021 0.000 0.873 69 K HN 0.114 nan 8.250 nan 0.000 0.491 70 L N 0.586 121.895 121.223 0.143 0.000 2.362 70 L HA 0.553 4.892 4.340 -0.001 0.000 0.271 70 L C -0.332 176.639 176.870 0.169 0.000 1.002 70 L CA -0.615 54.251 54.840 0.042 0.000 0.818 70 L CB 1.943 43.575 42.059 -0.711 0.000 1.298 70 L HN -0.133 nan 8.230 nan 0.000 0.420 71 M N 3.359 123.167 119.600 0.347 0.000 2.572 71 M HA 0.489 4.968 4.480 -0.001 0.000 0.299 71 M C -2.599 174.019 176.300 0.530 0.000 1.205 71 M CA -1.755 53.769 55.300 0.374 0.000 0.876 71 M CB 3.076 35.684 32.600 0.013 0.000 1.728 71 M HN 0.221 nan 8.290 nan 0.000 0.458 72 P HA 0.012 nan 4.420 nan 0.000 0.270 72 P C 0.440 177.950 177.300 0.351 0.000 1.223 72 P CA -0.298 62.978 63.100 0.294 0.000 0.785 72 P CB 0.766 32.518 31.700 0.087 0.000 0.923 73 L N 2.972 124.331 121.223 0.227 0.000 2.127 73 L HA -0.215 4.125 4.340 -0.001 0.000 0.211 73 L C 2.312 179.415 176.870 0.387 0.000 1.089 73 L CA 2.508 57.501 54.840 0.255 0.000 0.757 73 L CB -1.420 40.632 42.059 -0.011 0.000 0.899 73 L HN 0.447 nan 8.230 nan 0.000 0.434 74 S N -2.591 113.174 115.700 0.109 0.000 2.469 74 S HA -0.088 4.382 4.470 -0.001 0.000 0.238 74 S C 1.551 176.304 174.600 0.255 0.000 0.998 74 S CA 0.986 59.250 58.200 0.106 0.000 0.957 74 S CB -0.770 62.394 63.200 -0.060 0.000 0.764 74 S HN 0.449 nan 8.310 nan 0.000 0.514 75 S N 1.551 117.383 115.700 0.220 0.000 2.871 75 S HA 0.307 4.777 4.470 -0.001 0.000 0.254 75 S C 0.491 175.086 174.600 -0.007 0.000 1.088 75 S CA -0.522 57.717 58.200 0.064 0.000 1.166 75 S CB -0.876 62.290 63.200 -0.057 0.000 0.826 75 S HN 0.565 nan 8.310 nan 0.000 0.471 76 F N 1.179 121.197 119.950 0.113 0.000 2.126 76 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 76 F C 2.225 177.942 175.800 -0.137 0.000 1.096 76 F CA 1.390 59.466 58.000 0.128 0.000 1.255 76 F CB -0.287 38.868 39.000 0.258 0.000 0.997 76 F HN 0.327 nan 8.300 nan 0.000 0.479 77 C N -0.489 118.855 119.300 0.072 0.000 2.432 77 C HA -0.087 4.373 4.460 -0.001 0.000 0.280 77 C C 2.831 177.692 174.990 -0.215 0.000 1.353 77 C CA 1.361 60.361 59.018 -0.029 0.000 1.766 77 C CB -1.395 26.354 27.740 0.015 0.000 1.924 77 C HN 0.487 nan 8.230 nan 0.000 0.509 78 S N 0.438 115.954 115.700 -0.306 0.000 2.470 78 S HA 0.124 4.593 4.470 -0.001 0.000 0.225 78 S C 1.916 176.146 174.600 -0.616 0.000 1.006 78 S CA 0.958 58.933 58.200 -0.375 0.000 0.934 78 S CB -0.042 62.964 63.200 -0.324 0.000 0.778 78 S HN 0.729 nan 8.310 nan 0.000 0.517 79 A N 0.552 122.821 122.820 -0.918 0.000 2.013 79 A HA 0.415 4.734 4.320 -0.001 0.000 0.204 79 A C 0.484 177.395 177.584 -1.122 0.000 1.262 79 A CA -0.280 51.017 52.037 -1.233 0.000 0.800 79 A CB -0.268 17.470 19.000 -2.104 0.000 0.909 79 A HN 0.398 nan 8.150 nan 0.000 0.472 80 F N 2.583 121.772 119.950 -1.268 0.000 2.495 80 F HA 0.343 4.870 4.527 -0.000 0.000 0.365 80 F C -0.143 175.274 175.800 -0.638 0.000 1.090 80 F CA 0.000 57.517 58.000 -0.805 0.000 1.235 80 F CB 0.331 38.720 39.000 -1.017 0.000 1.119 80 F HN 0.232 nan 8.300 nan 0.000 0.562 81 H N 5.965 124.538 119.070 -0.829 0.000 2.727 81 H HA 0.113 4.669 4.556 -0.001 0.000 0.330 81 H C 0.506 175.325 175.328 -0.848 0.000 0.986 81 H CA -0.411 55.243 56.048 -0.657 0.000 1.251 81 H CB 1.927 31.468 29.762 -0.368 0.000 1.493 81 H HN 0.687 nan 8.280 nan 0.000 0.515 82 Q N 3.520 123.007 119.800 -0.522 0.000 2.124 82 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 82 Q C 1.899 177.875 176.000 -0.042 0.000 0.977 82 Q CA 1.904 57.567 55.803 -0.233 0.000 0.850 82 Q CB 0.048 28.795 28.738 0.015 0.000 0.901 82 Q HN 0.787 nan 8.270 nan 0.000 0.429 83 A N -0.938 121.843 122.820 -0.066 0.000 1.933 83 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 83 A C 2.253 179.787 177.584 -0.083 0.000 1.175 83 A CA 1.903 53.912 52.037 -0.046 0.000 0.628 83 A CB -0.919 18.043 19.000 -0.064 0.000 0.814 83 A HN 0.483 nan 8.150 nan 0.000 0.444 84 T N -1.619 112.820 114.554 -0.192 0.000 2.777 84 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 84 T C 1.772 176.310 174.700 -0.271 0.000 1.040 84 T CA 1.531 63.434 62.100 -0.327 0.000 1.141 84 T CB -0.463 68.035 68.868 -0.616 0.000 0.868 84 T HN 0.562 nan 8.240 nan 0.000 0.444 85 Y N 2.823 122.965 120.300 -0.263 0.000 2.128 85 Y HA -0.233 4.317 4.550 -0.001 0.000 0.284 85 Y C 2.202 178.164 175.900 0.103 0.000 1.154 85 Y CA 1.460 59.645 58.100 0.142 0.000 1.149 85 Y CB -0.379 38.232 38.460 0.252 0.000 0.976 85 Y HN 0.111 nan 8.280 nan 0.000 0.505 86 N N 0.269 119.101 118.700 0.220 0.000 2.289 86 N HA -0.133 4.607 4.740 -0.001 0.000 0.184 86 N C 1.377 176.904 175.510 0.028 0.000 1.016 86 N CA 1.564 54.697 53.050 0.138 0.000 0.872 86 N CB -0.178 38.390 38.487 0.135 0.000 0.973 86 N HN 0.502 nan 8.380 nan 0.000 0.433 87 K N 0.037 120.436 120.400 -0.002 0.000 2.308 87 K HA 0.146 4.466 4.320 -0.001 0.000 0.197 87 K C 0.057 176.654 176.600 -0.005 0.000 1.049 87 K CA 0.322 56.603 56.287 -0.010 0.000 0.991 87 K CB 0.435 32.923 32.500 -0.021 0.000 0.836 87 K HN 0.190 nan 8.250 nan 0.000 0.500 88 Q N 0.583 120.382 119.800 -0.003 0.000 2.381 88 Q HA 0.165 4.505 4.340 -0.001 0.000 0.263 88 Q C -2.283 173.750 176.000 0.055 0.000 1.030 88 Q CA -1.987 53.851 55.803 0.059 0.000 0.772 88 Q CB 1.850 30.668 28.738 0.134 0.000 1.232 88 Q HN -0.127 nan 8.270 nan 0.000 0.476 89 P HA -0.197 nan 4.420 nan 0.000 0.218 89 P C 1.034 178.373 177.300 0.066 0.000 1.148 89 P CA 1.274 64.378 63.100 0.007 0.000 0.822 89 P CB 0.245 31.953 31.700 0.013 0.000 0.784 90 M N -2.607 117.097 119.600 0.174 0.000 2.254 90 M HA -0.149 4.331 4.480 -0.001 0.000 0.265 90 M C 2.086 178.592 176.300 0.344 0.000 1.066 90 M CA 1.487 56.955 55.300 0.279 0.000 1.123 90 M CB -0.406 32.401 32.600 0.344 0.000 1.388 90 M HN -0.140 nan 8.290 nan 0.000 0.425 91 Y N 1.006 121.390 120.300 0.139 0.000 2.181 91 Y HA -0.219 4.331 4.550 -0.001 0.000 0.288 91 Y C 2.245 178.073 175.900 -0.120 0.000 1.146 91 Y CA 1.853 59.811 58.100 -0.237 0.000 1.164 91 Y CB -0.147 38.195 38.460 -0.197 0.000 0.982 91 Y HN 0.142 nan 8.280 nan 0.000 0.515 92 R N 0.192 120.668 120.500 -0.041 0.000 2.091 92 R HA -0.203 4.137 4.340 -0.001 0.000 0.238 92 R C 2.365 178.667 176.300 0.002 0.000 1.136 92 R CA 1.793 57.783 56.100 -0.183 0.000 0.959 92 R CB -0.378 29.652 30.300 -0.450 0.000 0.856 92 R HN 0.296 nan 8.270 nan 0.000 0.437 93 K N 0.633 121.040 120.400 0.012 0.000 2.057 93 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 93 K C 2.083 178.762 176.600 0.131 0.000 1.049 93 K CA 1.327 57.656 56.287 0.070 0.000 0.931 93 K CB -0.055 32.495 32.500 0.083 0.000 0.714 93 K HN 0.158 nan 8.250 nan 0.000 0.440 94 A N 1.491 124.349 122.820 0.063 0.000 1.898 94 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 94 A C 1.999 179.503 177.584 -0.133 0.000 1.181 94 A CA 1.179 53.229 52.037 0.022 0.000 0.620 94 A CB -0.450 18.455 19.000 -0.157 0.000 0.819 94 A HN 0.251 nan 8.150 nan 0.000 0.442 95 I N -1.383 119.080 120.570 -0.178 0.000 2.163 95 I HA -0.254 3.915 4.170 -0.001 0.000 0.243 95 I C 2.399 178.526 176.117 0.016 0.000 1.085 95 I CA 1.737 63.004 61.300 -0.056 0.000 1.347 95 I CB -1.598 36.503 38.000 0.169 0.000 1.044 95 I HN 0.563 nan 8.210 nan 0.000 0.408 96 Y N 2.082 122.358 120.300 -0.039 0.000 2.081 96 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 96 Y C 2.632 178.455 175.900 -0.130 0.000 1.163 96 Y CA 2.212 60.281 58.100 -0.052 0.000 1.135 96 Y CB -0.268 38.188 38.460 -0.008 0.000 0.970 96 Y HN 0.255 nan 8.280 nan 0.000 0.498 97 E N -0.904 119.263 120.200 -0.054 0.000 2.051 97 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 97 E C 2.298 178.493 176.600 -0.676 0.000 0.991 97 E CA 1.468 57.700 56.400 -0.279 0.000 0.799 97 E CB -0.483 29.158 29.700 -0.099 0.000 0.748 97 E HN 0.389 nan 8.360 nan 0.000 0.449 98 V N 1.192 120.595 119.914 -0.852 0.000 2.427 98 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 98 V C 1.922 177.806 176.094 -0.350 0.000 1.051 98 V CA 1.411 63.195 62.300 -0.859 0.000 1.048 98 V CB -0.142 31.311 31.823 -0.617 0.000 0.666 98 V HN 0.245 nan 8.190 nan 0.000 0.456 99 L N -0.846 120.245 121.223 -0.219 0.000 2.179 99 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 99 L C 2.741 179.563 176.870 -0.080 0.000 1.096 99 L CA 0.920 55.738 54.840 -0.037 0.000 0.779 99 L CB -0.638 41.404 42.059 -0.028 0.000 0.922 99 L HN 0.307 nan 8.230 nan 0.000 0.443 100 Q N -0.086 119.556 119.800 -0.263 0.000 2.061 100 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 100 Q C 2.409 178.331 176.000 -0.130 0.000 0.984 100 Q CA 1.485 57.135 55.803 -0.255 0.000 0.846 100 Q CB -0.422 28.085 28.738 -0.385 0.000 0.902 100 Q HN 0.379 nan 8.270 nan 0.000 0.421 101 V N 1.146 120.973 119.914 -0.144 0.000 2.307 101 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 101 V C 2.441 178.537 176.094 0.003 0.000 1.045 101 V CA 1.718 63.979 62.300 -0.065 0.000 1.024 101 V CB -1.117 30.661 31.823 -0.075 0.000 0.651 101 V HN 0.334 nan 8.190 nan 0.000 0.449 102 A N 0.943 123.782 122.820 0.033 0.000 1.883 102 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 102 A C 2.548 180.305 177.584 0.288 0.000 1.186 102 A CA 2.611 54.739 52.037 0.152 0.000 0.624 102 A CB -0.879 18.237 19.000 0.194 0.000 0.822 102 A HN 0.696 nan 8.150 nan 0.000 0.444 103 S N -0.719 115.122 115.700 0.234 0.000 2.402 103 S HA -0.137 4.333 4.470 -0.001 0.000 0.229 103 S C 2.102 176.673 174.600 -0.048 0.000 1.021 103 S CA 1.543 59.724 58.200 -0.032 0.000 0.974 103 S CB -0.723 62.393 63.200 -0.139 0.000 0.800 103 S HN 0.618 nan 8.310 nan 0.000 0.484 104 S N 2.170 117.863 115.700 -0.011 0.000 2.356 104 S HA -0.111 4.359 4.470 -0.001 0.000 0.223 104 S C 2.137 176.737 174.600 0.000 0.000 1.032 104 S CA 1.049 59.237 58.200 -0.019 0.000 1.005 104 S CB -0.403 62.789 63.200 -0.012 0.000 0.867 104 S HN 0.636 nan 8.310 nan 0.000 0.449 105 R N 0.591 121.110 120.500 0.031 0.000 2.096 105 R HA 0.058 4.398 4.340 -0.001 0.000 0.235 105 R C 2.534 178.860 176.300 0.044 0.000 1.127 105 R CA 1.301 57.423 56.100 0.036 0.000 0.968 105 R CB -0.505 29.821 30.300 0.043 0.000 0.861 105 R HN 0.504 nan 8.270 nan 0.000 0.440 106 A N 0.155 123.027 122.820 0.085 0.000 2.119 106 A HA 0.151 4.470 4.320 -0.001 0.000 0.216 106 A C 1.475 179.072 177.584 0.021 0.000 1.152 106 A CA 0.827 52.931 52.037 0.112 0.000 0.708 106 A CB -0.217 18.977 19.000 0.324 0.000 0.805 106 A HN 0.460 nan 8.150 nan 0.000 0.460 107 G N -0.645 108.132 108.800 -0.039 0.000 2.198 107 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 107 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 107 G C 0.121 174.911 174.900 -0.185 0.000 1.025 107 G CA 0.670 45.715 45.100 -0.091 0.000 0.769 107 G HN 0.722 nan 8.290 nan 0.000 0.507 108 K N 0.057 120.276 120.400 -0.302 0.000 2.262 108 K HA 0.640 4.959 4.320 -0.001 0.000 0.282 108 K C 0.250 176.441 176.600 -0.681 0.000 1.066 108 K CA -0.688 55.241 56.287 -0.597 0.000 0.901 108 K CB 0.348 32.222 32.500 -1.044 0.000 1.089 108 K HN 0.085 nan 8.250 nan 0.000 0.476 109 L N 5.979 126.814 121.223 -0.646 0.000 2.276 109 L HA 0.394 4.733 4.340 -0.001 0.000 0.286 109 L C -0.859 175.580 176.870 -0.719 0.000 1.061 109 L CA 0.205 54.746 54.840 -0.497 0.000 0.807 109 L CB 0.400 42.279 42.059 -0.300 0.000 1.177 109 L HN 0.559 nan 8.230 nan 0.000 0.429 110 F N 4.261 124.084 119.950 -0.212 0.000 2.445 110 F HA 0.445 4.971 4.527 -0.000 0.000 0.348 110 F C -1.535 174.193 175.800 -0.119 0.000 1.125 110 F CA -2.020 55.875 58.000 -0.175 0.000 0.983 110 F CB 0.870 39.755 39.000 -0.192 0.000 1.198 110 F HN 0.386 nan 8.300 nan 0.000 0.436 111 P HA 0.084 nan 4.420 nan 0.000 0.268 111 P C -0.500 176.814 177.300 0.024 0.000 1.205 111 P CA -0.157 62.949 63.100 0.009 0.000 0.771 111 P CB 1.136 32.825 31.700 -0.017 0.000 0.858 112 V N 3.317 123.236 119.914 0.009 0.000 2.470 112 V HA -0.040 4.080 4.120 -0.001 0.000 0.276 112 V C 1.879 177.948 176.094 -0.043 0.000 1.040 112 V CA -0.149 62.156 62.300 0.009 0.000 1.008 112 V CB 0.442 32.281 31.823 0.026 0.000 0.990 112 V HN 0.907 nan 8.190 nan 0.000 0.477 113 C N 5.061 124.308 119.300 -0.089 0.000 2.453 113 C HA -0.012 4.448 4.460 -0.001 0.000 0.277 113 C C 1.090 175.798 174.990 -0.469 0.000 1.262 113 C CA 0.607 59.446 59.018 -0.299 0.000 1.718 113 C CB -0.796 26.732 27.740 -0.353 0.000 2.031 113 C HN 0.846 nan 8.230 nan 0.000 0.480 114 H N 0.592 119.682 119.070 0.034 0.000 2.887 114 H HA 0.288 4.844 4.556 -0.001 0.000 0.300 114 H C -0.705 174.639 175.328 0.028 0.000 1.038 114 H CA -0.081 55.983 56.048 0.027 0.000 1.352 114 H CB 0.600 30.377 29.762 0.025 0.000 1.473 114 H HN 0.617 nan 8.280 nan 0.000 0.503 115 D N 1.010 121.475 120.400 0.109 0.000 2.673 115 D HA -0.028 4.612 4.640 -0.001 0.000 0.278 115 D C 0.881 177.217 176.300 0.059 0.000 1.393 115 D CA -0.149 53.895 54.000 0.073 0.000 0.805 115 D CB -0.079 40.749 40.800 0.047 0.000 1.110 115 D HN 0.356 nan 8.370 nan 0.000 0.476 116 S N -0.708 115.033 115.700 0.068 0.000 2.388 116 S HA 0.044 4.513 4.470 -0.001 0.000 0.223 116 S C 0.625 175.247 174.600 0.038 0.000 1.034 116 S CA 0.573 58.802 58.200 0.049 0.000 0.963 116 S CB 0.365 63.596 63.200 0.052 0.000 0.827 116 S HN 0.114 nan 8.310 nan 0.000 0.481 117 D N -0.201 120.223 120.400 0.039 0.000 2.566 117 D HA 0.288 4.927 4.640 -0.001 0.000 0.254 117 D C 0.558 176.874 176.300 0.027 0.000 1.090 117 D CA -0.496 53.521 54.000 0.027 0.000 1.034 117 D CB 1.871 42.682 40.800 0.018 0.000 1.434 117 D HN 0.188 nan 8.370 nan 0.000 0.509 118 E N -0.037 120.175 120.200 0.021 0.000 2.047 118 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 118 E C 1.539 178.147 176.600 0.012 0.000 0.987 118 E CA 1.299 57.710 56.400 0.019 0.000 0.799 118 E CB 0.181 29.890 29.700 0.015 0.000 0.752 118 E HN 0.365 nan 8.360 nan 0.000 0.449 119 S N 0.165 115.868 115.700 0.006 0.000 2.481 119 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 119 S C 1.552 176.145 174.600 -0.013 0.000 0.996 119 S CA 1.221 59.419 58.200 -0.004 0.000 0.942 119 S CB -0.051 63.145 63.200 -0.006 0.000 0.768 119 S HN 0.218 nan 8.310 nan 0.000 0.520 120 D N 2.441 122.839 120.400 -0.003 0.000 2.312 120 D HA -0.049 4.590 4.640 -0.001 0.000 0.211 120 D C 1.630 177.934 176.300 0.007 0.000 0.964 120 D CA 1.417 55.411 54.000 -0.011 0.000 0.877 120 D CB -0.216 40.600 40.800 0.027 0.000 0.924 120 D HN 0.644 nan 8.370 nan 0.000 0.515 121 T N -3.177 111.391 114.554 0.024 0.000 3.223 121 T HA 0.515 4.864 4.350 -0.001 0.000 0.259 121 T C 1.615 176.318 174.700 0.005 0.000 1.015 121 T CA 0.241 62.364 62.100 0.038 0.000 0.908 121 T CB 0.463 69.360 68.868 0.048 0.000 1.054 121 T HN 0.011 nan 8.240 nan 0.000 0.567 122 A N 3.040 125.852 122.820 -0.014 0.000 1.902 122 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 122 A C 1.884 179.448 177.584 -0.033 0.000 1.181 122 A CA 1.148 53.170 52.037 -0.025 0.000 0.623 122 A CB -0.326 18.656 19.000 -0.030 0.000 0.818 122 A HN 0.754 nan 8.150 nan 0.000 0.443 123 K N -1.088 119.296 120.400 -0.027 0.000 3.010 123 K HA 0.674 4.993 4.320 -0.001 0.000 0.211 123 K C 0.873 177.474 176.600 0.000 0.000 1.146 123 K CA 0.409 56.683 56.287 -0.022 0.000 1.070 123 K CB 0.459 32.953 32.500 -0.010 0.000 0.908 123 K HN 0.148 nan 8.250 nan 0.000 0.463 124 A N 0.997 123.808 122.820 -0.015 0.000 1.940 124 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 124 A C 2.087 179.643 177.584 -0.047 0.000 1.176 124 A CA 1.394 53.442 52.037 0.018 0.000 0.631 124 A CB -0.518 18.496 19.000 0.024 0.000 0.814 124 A HN 0.220 nan 8.150 nan 0.000 0.446 125 V N 0.111 119.871 119.914 -0.257 0.000 2.233 125 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 125 V C 2.444 178.547 176.094 0.015 0.000 1.050 125 V CA 2.366 64.448 62.300 -0.363 0.000 1.010 125 V CB -0.855 30.729 31.823 -0.398 0.000 0.637 125 V HN 0.630 nan 8.190 nan 0.000 0.444 126 E N -0.431 119.794 120.200 0.042 0.000 2.153 126 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 126 E C 2.175 178.870 176.600 0.158 0.000 0.988 126 E CA 1.379 57.868 56.400 0.147 0.000 0.811 126 E CB -0.066 29.698 29.700 0.106 0.000 0.746 126 E HN 0.490 nan 8.360 nan 0.000 0.466 127 V N 1.115 121.104 119.914 0.124 0.000 2.331 127 V HA -0.181 3.939 4.120 -0.001 0.000 0.242 127 V C 2.243 178.400 176.094 0.106 0.000 1.034 127 V CA 1.230 63.604 62.300 0.123 0.000 1.027 127 V CB -0.318 31.596 31.823 0.153 0.000 0.667 127 V HN 0.168 nan 8.190 nan 0.000 0.457 128 Q N 0.186 120.068 119.800 0.136 0.000 2.167 128 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 128 Q C 1.992 177.999 176.000 0.012 0.000 0.970 128 Q CA 1.347 57.210 55.803 0.100 0.000 0.855 128 Q CB -0.694 28.182 28.738 0.230 0.000 0.911 128 Q HN 0.716 nan 8.270 nan 0.000 0.438 129 N N 0.458 119.231 118.700 0.122 0.000 2.223 129 N HA -0.131 4.608 4.740 -0.001 0.000 0.185 129 N C 1.607 177.084 175.510 -0.055 0.000 1.016 129 N CA 0.633 53.725 53.050 0.070 0.000 0.863 129 N CB 0.117 38.766 38.487 0.269 0.000 0.983 129 N HN 0.213 nan 8.380 nan 0.000 0.429 130 K N 0.544 120.934 120.400 -0.018 0.000 1.991 130 K HA -0.121 4.198 4.320 -0.001 0.000 0.212 130 K C -0.923 175.630 176.600 -0.079 0.000 1.049 130 K CA 1.348 57.611 56.287 -0.040 0.000 0.932 130 K CB -0.955 31.552 32.500 0.012 0.000 0.717 130 K HN 0.277 nan 8.250 nan 0.000 0.441 131 P HA -0.121 nan 4.420 nan 0.000 0.221 131 P C 1.330 178.542 177.300 -0.146 0.000 1.150 131 P CA 1.455 64.537 63.100 -0.029 0.000 0.800 131 P CB -0.052 31.700 31.700 0.087 0.000 0.787 132 M N -1.121 118.187 119.600 -0.487 0.000 2.132 132 M HA -0.075 4.405 4.480 -0.001 0.000 0.263 132 M C 2.327 178.477 176.300 -0.250 0.000 1.065 132 M CA 1.616 56.587 55.300 -0.549 0.000 1.122 132 M CB -0.715 31.498 32.600 -0.645 0.000 1.365 132 M HN -0.125 nan 8.290 nan 0.000 0.411 133 I N 0.096 120.488 120.570 -0.297 0.000 2.252 133 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 133 I C 2.313 178.186 176.117 -0.406 0.000 1.102 133 I CA 1.255 62.296 61.300 -0.432 0.000 1.385 133 I CB -0.386 37.382 38.000 -0.386 0.000 1.064 133 I HN 0.319 nan 8.210 nan 0.000 0.414 134 E N -0.049 120.025 120.200 -0.211 0.000 2.085 134 E HA -0.300 4.050 4.350 -0.001 0.000 0.194 134 E C 1.893 178.412 176.600 -0.135 0.000 0.994 134 E CA 1.767 58.087 56.400 -0.134 0.000 0.801 134 E CB -0.254 29.427 29.700 -0.033 0.000 0.743 134 E HN 0.578 nan 8.360 nan 0.000 0.453 135 W N 1.449 122.589 121.300 -0.266 0.000 2.355 135 W HA -0.164 4.495 4.660 -0.001 0.000 0.309 135 W C 2.308 178.432 176.519 -0.658 0.000 1.206 135 W CA 1.994 59.185 57.345 -0.256 0.000 1.284 135 W CB -0.567 28.926 29.460 0.056 0.000 1.145 135 W HN 0.004 nan 8.180 nan 0.000 0.502 136 A N 0.527 122.634 122.820 -1.188 0.000 1.877 136 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 136 A C 2.177 178.880 177.584 -1.467 0.000 1.186 136 A CA 1.997 52.693 52.037 -2.235 0.000 0.620 136 A CB -1.170 16.341 19.000 -2.481 0.000 0.822 136 A HN 0.390 nan 8.150 nan 0.000 0.443 137 L N -0.715 120.008 121.223 -0.832 0.000 2.131 137 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 137 L C 2.514 179.199 176.870 -0.309 0.000 1.092 137 L CA 0.939 55.555 54.840 -0.373 0.000 0.759 137 L CB -0.528 41.415 42.059 -0.193 0.000 0.903 137 L HN 0.502 nan 8.230 nan 0.000 0.435 138 G N -1.257 107.331 108.800 -0.354 0.000 2.920 138 G HA2 0.243 4.203 3.960 -0.001 0.000 0.208 138 G HA3 0.243 4.203 3.960 -0.001 0.000 0.208 138 G C 1.137 175.894 174.900 -0.237 0.000 1.159 138 G CA 0.457 45.422 45.100 -0.225 0.000 0.784 138 G HN 0.516 nan 8.290 nan 0.000 0.535 139 G N -0.600 107.972 108.800 -0.381 0.000 2.130 139 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 139 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 139 G C 0.466 175.275 174.900 -0.152 0.000 0.999 139 G CA -0.208 44.770 45.100 -0.203 0.000 0.686 139 G HN 0.857 nan 8.290 nan 0.000 0.515 140 F N -1.143 118.445 119.950 -0.603 0.000 3.074 140 F HA -0.213 4.313 4.527 -0.001 0.000 0.287 140 F C 1.159 176.870 175.800 -0.148 0.000 0.932 140 F CA 1.084 58.526 58.000 -0.930 0.000 0.995 140 F CB -1.781 36.711 39.000 -0.847 0.000 0.966 140 F HN 0.429 nan 8.300 nan 0.000 0.721 141 Q N 1.583 121.439 119.800 0.095 0.000 2.392 141 Q HA 0.113 4.453 4.340 -0.001 0.000 0.262 141 Q C -1.150 175.054 176.000 0.339 0.000 1.003 141 Q CA -1.002 54.917 55.803 0.194 0.000 0.888 141 Q CB 0.461 29.258 28.738 0.098 0.000 1.260 141 Q HN 0.103 nan 8.270 nan 0.000 0.435 142 P HA -0.039 nan 4.420 nan 0.000 0.245 142 P C 1.006 178.373 177.300 0.112 0.000 1.203 142 P CA 0.615 63.782 63.100 0.112 0.000 0.792 142 P CB 0.378 32.112 31.700 0.056 0.000 0.997 143 S N -0.715 115.084 115.700 0.164 0.000 2.402 143 S HA 0.165 4.635 4.470 -0.001 0.000 0.229 143 S C 1.379 176.036 174.600 0.094 0.000 1.021 143 S CA 0.799 59.073 58.200 0.124 0.000 0.974 143 S CB -1.614 61.678 63.200 0.154 0.000 0.800 143 S HN 0.428 nan 8.310 nan 0.000 0.484 144 G N 1.638 110.510 108.800 0.120 0.000 2.750 144 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.228 144 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.228 144 G C -1.764 173.133 174.900 -0.006 0.000 1.367 144 G CA -0.323 44.818 45.100 0.069 0.000 0.871 144 G HN 0.273 nan 8.290 nan 0.000 0.560 145 P HA -0.096 nan 4.420 nan 0.000 0.217 145 P C 1.865 179.087 177.300 -0.130 0.000 1.148 145 P CA 1.959 64.954 63.100 -0.174 0.000 0.834 145 P CB -0.057 31.580 31.700 -0.105 0.000 0.783 146 K N -1.024 119.340 120.400 -0.060 0.000 2.103 146 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 146 K C 2.256 178.839 176.600 -0.028 0.000 1.048 146 K CA 1.598 57.863 56.287 -0.038 0.000 0.930 146 K CB -1.020 31.471 32.500 -0.014 0.000 0.716 146 K HN 0.203 nan 8.250 nan 0.000 0.444 147 G N 0.872 109.668 108.800 -0.006 0.000 2.559 147 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.216 147 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.216 147 G C 1.263 176.171 174.900 0.013 0.000 1.126 147 G CA 0.286 45.406 45.100 0.033 0.000 0.778 147 G HN 0.130 nan 8.290 nan 0.000 0.543 148 L N -0.134 121.047 121.223 -0.071 0.000 2.529 148 L HA 0.213 4.553 4.340 -0.001 0.000 0.223 148 L C 0.662 177.496 176.870 -0.061 0.000 1.113 148 L CA -0.113 54.664 54.840 -0.105 0.000 0.861 148 L CB -0.097 41.785 42.059 -0.295 0.000 1.012 148 L HN 0.031 nan 8.230 nan 0.000 0.461 149 E N 1.418 121.590 120.200 -0.047 0.000 2.404 149 E HA 0.167 4.516 4.350 -0.001 0.000 0.261 149 E C -2.113 174.487 176.600 -0.001 0.000 1.074 149 E CA -1.979 54.404 56.400 -0.028 0.000 0.917 149 E CB 0.131 29.812 29.700 -0.031 0.000 0.965 149 E HN -0.070 nan 8.360 nan 0.000 0.433 150 P HA 0.096 nan 4.420 nan 0.000 0.268 150 P C -1.998 175.317 177.300 0.024 0.000 1.204 150 P CA -0.710 62.407 63.100 0.027 0.000 0.768 150 P CB -0.222 31.501 31.700 0.038 0.000 0.842 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.114 63.100 0.023 0.000 0.800 151 P CB 0.000 31.713 31.700 0.022 0.000 0.726