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 1r7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LEGVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 K N 2.087 122.466 120.400 -0.036 0.000 2.276 2 K HA 0.599 4.920 4.320 0.001 0.000 0.283 2 K C -1.169 175.361 176.600 -0.117 0.000 1.044 2 K CA -0.199 56.057 56.287 -0.052 0.000 0.944 2 K CB 0.533 33.009 32.500 -0.039 0.000 1.012 2 K HN 0.410 nan 8.250 nan 0.000 0.472 3 V N 4.606 124.446 119.914 -0.125 0.000 2.588 3 V HA 0.282 4.403 4.120 0.001 0.000 0.304 3 V C -0.783 175.162 176.094 -0.249 0.000 1.042 3 V CA -0.985 61.150 62.300 -0.274 0.000 0.877 3 V CB 1.985 33.611 31.823 -0.327 0.000 0.996 3 V HN 0.567 nan 8.190 nan 0.000 0.425 4 V N 5.313 125.026 119.914 -0.335 0.000 2.357 4 V HA 0.447 4.568 4.120 0.001 0.000 0.284 4 V C -1.092 174.849 176.094 -0.255 0.000 1.018 4 V CA -0.654 61.536 62.300 -0.184 0.000 0.841 4 V CB 1.225 32.970 31.823 -0.129 0.000 0.991 4 V HN 0.748 nan 8.190 nan 0.000 0.437 5 Y N 3.582 123.828 120.300 -0.089 0.000 2.353 5 Y HA 0.537 5.087 4.550 0.000 0.000 0.340 5 Y C 0.168 176.023 175.900 -0.075 0.000 0.972 5 Y CA -0.780 57.264 58.100 -0.092 0.000 1.157 5 Y CB 1.671 40.065 38.460 -0.109 0.000 1.157 5 Y HN 0.373 nan 8.280 nan 0.000 0.495 6 V N 4.048 124.006 119.914 0.073 0.000 2.350 6 V HA 0.304 4.425 4.120 0.001 0.000 0.276 6 V C 0.154 176.276 176.094 0.046 0.000 1.028 6 V CA -0.932 61.394 62.300 0.043 0.000 0.860 6 V CB 0.936 32.775 31.823 0.026 0.000 0.990 6 V HN 0.890 nan 8.190 nan 0.000 0.453 7 S N 3.503 119.221 115.700 0.030 0.000 2.608 7 S HA 0.117 4.588 4.470 0.001 0.000 0.261 7 S C 1.252 175.904 174.600 0.087 0.000 1.314 7 S CA -0.056 58.168 58.200 0.041 0.000 0.992 7 S CB 0.402 63.611 63.200 0.014 0.000 0.935 7 S HN 0.832 nan 8.310 nan 0.000 0.564 8 H N 1.048 120.139 119.070 0.034 0.000 2.421 8 H HA -0.131 4.426 4.556 0.001 0.000 0.298 8 H C 1.115 176.470 175.328 0.045 0.000 1.087 8 H CA 2.064 58.143 56.048 0.051 0.000 1.330 8 H CB -0.313 29.486 29.762 0.061 0.000 1.388 8 H HN 0.889 nan 8.280 nan 0.000 0.526 9 D N -1.140 119.265 120.400 0.009 0.000 2.363 9 D HA 0.062 4.702 4.640 0.001 0.000 0.226 9 D C 1.527 177.800 176.300 -0.046 0.000 1.020 9 D CA 0.875 54.848 54.000 -0.045 0.000 0.892 9 D CB -0.316 40.508 40.800 0.041 0.000 0.900 9 D HN 0.551 nan 8.370 nan 0.000 0.531 10 G N -0.832 107.945 108.800 -0.037 0.000 2.194 10 G HA2 -0.256 3.704 3.960 0.001 0.000 0.236 10 G HA3 -0.256 3.704 3.960 0.001 0.000 0.236 10 G C 0.435 175.334 174.900 -0.001 0.000 0.987 10 G CA 0.195 45.280 45.100 -0.024 0.000 0.635 10 G HN 0.455 nan 8.290 nan 0.000 0.520 11 T N 2.325 116.885 114.554 0.011 0.000 2.888 11 T HA 0.476 4.827 4.350 0.001 0.000 0.301 11 T C 0.640 175.349 174.700 0.015 0.000 1.001 11 T CA 0.194 62.303 62.100 0.016 0.000 1.147 11 T CB 0.569 69.452 68.868 0.025 0.000 0.931 11 T HN 0.428 nan 8.240 nan 0.000 0.541 12 R N 3.050 123.559 120.500 0.016 0.000 2.393 12 R HA 0.541 4.881 4.340 0.001 0.000 0.310 12 R C -0.300 176.015 176.300 0.026 0.000 0.968 12 R CA -0.803 55.310 56.100 0.021 0.000 0.867 12 R CB 1.656 31.964 30.300 0.014 0.000 1.124 12 R HN 0.470 nan 8.270 nan 0.000 0.450 13 R N 1.509 122.038 120.500 0.048 0.000 2.409 13 R HA 0.153 4.494 4.340 0.001 0.000 0.313 13 R C -0.798 175.562 176.300 0.099 0.000 0.953 13 R CA -0.516 55.614 56.100 0.049 0.000 0.849 13 R CB 2.027 32.333 30.300 0.011 0.000 1.171 13 R HN 0.554 nan 8.270 nan 0.000 0.458 14 E N 5.111 125.345 120.200 0.058 0.000 2.134 14 E HA 0.285 4.636 4.350 0.001 0.000 0.278 14 E C -0.907 175.729 176.600 0.060 0.000 0.959 14 E CA -0.431 56.001 56.400 0.053 0.000 0.783 14 E CB 0.829 30.539 29.700 0.016 0.000 1.095 14 E HN 0.414 nan 8.360 nan 0.000 0.399 15 L N 3.117 124.399 121.223 0.097 0.000 2.322 15 L HA 0.417 4.757 4.340 0.001 0.000 0.269 15 L C -0.327 176.572 176.870 0.049 0.000 1.012 15 L CA -1.099 53.788 54.840 0.079 0.000 0.815 15 L CB 1.745 43.881 42.059 0.129 0.000 1.295 15 L HN 0.564 nan 8.230 nan 0.000 0.438 16 D N 0.985 121.403 120.400 0.030 0.000 2.280 16 D HA 0.463 5.104 4.640 0.001 0.000 0.236 16 D C -1.179 175.133 176.300 0.020 0.000 1.082 16 D CA -0.164 53.845 54.000 0.016 0.000 0.834 16 D CB 1.629 42.435 40.800 0.009 0.000 1.100 16 D HN 0.073 nan 8.370 nan 0.000 0.486 17 V N 3.267 123.189 119.914 0.013 0.000 2.448 17 V HA 0.697 4.818 4.120 0.001 0.000 0.295 17 V C 0.559 176.656 176.094 0.005 0.000 1.025 17 V CA -1.082 61.228 62.300 0.017 0.000 0.859 17 V CB 1.280 33.118 31.823 0.024 0.000 0.988 17 V HN 0.811 nan 8.190 nan 0.000 0.431 18 A N 3.282 126.106 122.820 0.006 0.000 2.406 18 A HA 0.381 4.701 4.320 0.001 0.000 0.243 18 A C 0.083 177.668 177.584 0.001 0.000 1.082 18 A CA -0.375 51.664 52.037 0.003 0.000 0.786 18 A CB 0.003 19.006 19.000 0.004 0.000 1.029 18 A HN 0.832 nan 8.150 nan 0.000 0.495 19 D N 0.345 120.745 120.400 0.001 0.000 2.488 19 D HA 0.364 5.005 4.640 0.001 0.000 0.238 19 D C 1.350 177.651 176.300 0.001 0.000 1.138 19 D CA 1.947 55.947 54.000 0.000 0.000 0.873 19 D CB 0.425 41.226 40.800 0.001 0.000 1.183 19 D HN 1.143 nan 8.370 nan 0.000 0.458 20 G N 0.751 109.552 108.800 0.000 0.000 2.184 20 G HA2 -0.249 3.712 3.960 0.001 0.000 0.264 20 G HA3 -0.249 3.712 3.960 0.001 0.000 0.264 20 G C 0.277 175.178 174.900 0.001 0.000 0.975 20 G CA 0.272 45.373 45.100 0.001 0.000 0.642 20 G HN 0.505 nan 8.290 nan 0.000 0.536 21 V N 1.859 121.775 119.914 0.002 0.000 2.481 21 V HA 0.637 4.758 4.120 0.001 0.000 0.286 21 V C 1.136 177.235 176.094 0.007 0.000 1.042 21 V CA 0.017 62.320 62.300 0.006 0.000 0.928 21 V CB 1.647 33.475 31.823 0.009 0.000 0.986 21 V HN 0.926 nan 8.190 nan 0.000 0.462 22 S N 5.187 120.892 115.700 0.008 0.000 2.603 22 S HA 0.330 4.801 4.470 0.001 0.000 0.268 22 S C 1.023 175.641 174.600 0.030 0.000 1.317 22 S CA -0.612 57.594 58.200 0.010 0.000 1.012 22 S CB 0.684 63.887 63.200 0.005 0.000 0.926 22 S HN 0.535 nan 8.310 nan 0.000 0.539 23 L N 1.247 122.491 121.223 0.034 0.000 2.191 23 L HA -0.097 4.244 4.340 0.001 0.000 0.212 23 L C 2.643 179.596 176.870 0.138 0.000 1.103 23 L CA 1.188 56.091 54.840 0.104 0.000 0.769 23 L CB -0.685 41.395 42.059 0.036 0.000 0.908 23 L HN 0.795 nan 8.230 nan 0.000 0.438 24 M N 0.166 119.799 119.600 0.055 0.000 2.099 24 M HA -0.201 4.280 4.480 0.001 0.000 0.262 24 M C 2.109 178.407 176.300 -0.003 0.000 1.067 24 M CA 1.797 57.107 55.300 0.017 0.000 1.124 24 M CB -0.476 32.119 32.600 -0.009 0.000 1.353 24 M HN 0.275 nan 8.290 nan 0.000 0.410 25 Q N -0.100 119.703 119.800 0.004 0.000 2.096 25 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 25 Q C 2.083 178.076 176.000 -0.011 0.000 0.982 25 Q CA 2.069 57.869 55.803 -0.005 0.000 0.850 25 Q CB -0.336 28.403 28.738 0.001 0.000 0.901 25 Q HN 0.704 nan 8.270 nan 0.000 0.422 26 A N 0.889 123.717 122.820 0.012 0.000 1.930 26 A HA -0.089 4.232 4.320 0.001 0.000 0.217 26 A C 2.265 179.791 177.584 -0.097 0.000 1.175 26 A CA 1.469 53.507 52.037 0.002 0.000 0.627 26 A CB -0.728 18.324 19.000 0.086 0.000 0.815 26 A HN 0.401 nan 8.150 nan 0.000 0.443 27 A N 0.071 122.794 122.820 -0.161 0.000 1.858 27 A HA -0.044 4.277 4.320 0.001 0.000 0.216 27 A C 2.353 179.804 177.584 -0.222 0.000 1.190 27 A CA 2.466 54.280 52.037 -0.372 0.000 0.617 27 A CB -1.353 17.416 19.000 -0.385 0.000 0.827 27 A HN 1.167 nan 8.150 nan 0.000 0.443 28 V N -1.096 118.743 119.914 -0.124 0.000 2.515 28 V HA -0.139 3.982 4.120 0.001 0.000 0.250 28 V C 2.267 178.328 176.094 -0.054 0.000 1.058 28 V CA 2.419 64.674 62.300 -0.075 0.000 1.064 28 V CB -1.231 30.567 31.823 -0.041 0.000 0.675 28 V HN 0.711 nan 8.190 nan 0.000 0.461 29 S N -0.162 115.506 115.700 -0.054 0.000 2.522 29 S HA 0.067 4.538 4.470 0.001 0.000 0.227 29 S C 1.283 175.858 174.600 -0.042 0.000 0.986 29 S CA 0.728 58.907 58.200 -0.035 0.000 0.929 29 S CB -0.646 62.540 63.200 -0.024 0.000 0.769 29 S HN 0.696 nan 8.310 nan 0.000 0.529 30 N N 1.073 119.728 118.700 -0.074 0.000 2.338 30 N HA 0.248 4.989 4.740 0.001 0.000 0.251 30 N C 0.728 176.191 175.510 -0.080 0.000 1.199 30 N CA 0.514 53.519 53.050 -0.075 0.000 0.879 30 N CB 0.877 39.306 38.487 -0.096 0.000 1.159 30 N HN 0.592 nan 8.380 nan 0.000 0.514 31 G N 1.263 110.031 108.800 -0.053 0.000 2.176 31 G HA2 -0.228 3.732 3.960 0.001 0.000 0.252 31 G HA3 -0.228 3.732 3.960 0.001 0.000 0.252 31 G C 0.108 174.957 174.900 -0.084 0.000 1.024 31 G CA -0.307 44.791 45.100 -0.003 0.000 0.755 31 G HN 0.314 nan 8.290 nan 0.000 0.507 32 I N 2.218 122.647 120.570 -0.236 0.000 2.206 32 I HA 0.161 4.332 4.170 0.001 0.000 0.292 32 I C 1.767 177.658 176.117 -0.377 0.000 1.156 32 I CA -0.681 60.353 61.300 -0.442 0.000 1.356 32 I CB -1.356 36.299 38.000 -0.576 0.000 1.494 32 I HN 0.423 nan 8.210 nan 0.000 0.601 33 Y N 2.383 122.637 120.300 -0.078 0.000 2.465 33 Y HA -0.186 4.364 4.550 0.001 0.000 0.289 33 Y C 1.564 177.443 175.900 -0.035 0.000 1.150 33 Y CA 0.680 58.754 58.100 -0.042 0.000 1.293 33 Y CB -0.857 37.594 38.460 -0.016 0.000 0.977 33 Y HN 0.470 nan 8.280 nan 0.000 0.556 34 D N 0.764 121.018 120.400 -0.243 0.000 2.363 34 D HA 0.013 4.653 4.640 0.001 0.000 0.226 34 D C 0.104 176.348 176.300 -0.092 0.000 1.020 34 D CA 0.315 54.275 54.000 -0.067 0.000 0.892 34 D CB -0.278 40.458 40.800 -0.105 0.000 0.900 34 D HN 0.479 nan 8.370 nan 0.000 0.531 35 I N 0.797 121.294 120.570 -0.122 0.000 2.382 35 I HA 0.059 4.230 4.170 0.001 0.000 0.286 35 I C 0.852 176.912 176.117 -0.096 0.000 1.002 35 I CA -0.696 60.534 61.300 -0.117 0.000 1.135 35 I CB 2.548 40.474 38.000 -0.124 0.000 1.288 35 I HN -0.299 nan 8.210 nan 0.000 0.448 36 V N 4.445 124.279 119.914 -0.133 0.000 2.492 36 V HA 0.112 4.233 4.120 0.001 0.000 0.241 36 V C 1.525 177.559 176.094 -0.101 0.000 1.041 36 V CA 1.046 63.276 62.300 -0.116 0.000 1.057 36 V CB -0.506 31.154 31.823 -0.272 0.000 0.711 36 V HN 1.093 nan 8.190 nan 0.000 0.468 37 G N 1.137 109.850 108.800 -0.145 0.000 2.295 37 G HA2 -0.354 3.606 3.960 0.001 0.000 0.287 37 G HA3 -0.354 3.606 3.960 0.001 0.000 0.287 37 G C 0.429 175.288 174.900 -0.067 0.000 1.055 37 G CA 0.882 45.925 45.100 -0.096 0.000 0.922 37 G HN 0.525 nan 8.290 nan 0.000 0.503 38 D N -0.699 119.636 120.400 -0.109 0.000 2.123 38 D HA -0.163 4.478 4.640 0.001 0.000 0.196 38 D C 2.697 179.015 176.300 0.029 0.000 0.992 38 D CA 2.303 56.303 54.000 0.000 0.000 0.833 38 D CB -0.365 40.448 40.800 0.022 0.000 0.954 38 D HN 0.908 nan 8.370 nan 0.000 0.455 39 C N -1.321 117.975 119.300 -0.008 0.000 2.522 39 C HA 0.515 4.976 4.460 0.001 0.000 0.271 39 C C 2.003 176.995 174.990 0.004 0.000 1.425 39 C CA 0.394 59.417 59.018 0.008 0.000 1.751 39 C CB -0.857 26.880 27.740 -0.005 0.000 1.775 39 C HN 0.498 nan 8.230 nan 0.000 0.557 40 G N -0.111 108.686 108.800 -0.004 0.000 2.141 40 G HA2 0.268 4.229 3.960 0.001 0.000 0.242 40 G HA3 0.268 4.229 3.960 0.001 0.000 0.242 40 G C 1.044 175.939 174.900 -0.008 0.000 0.982 40 G CA 0.580 45.678 45.100 -0.002 0.000 0.662 40 G HN 2.195 nan 8.290 nan 0.000 0.527 41 G N -1.235 107.555 108.800 -0.016 0.000 2.134 41 G HA2 0.117 4.077 3.960 0.001 0.000 0.209 41 G HA3 0.117 4.077 3.960 0.001 0.000 0.209 41 G C 0.884 175.776 174.900 -0.012 0.000 0.993 41 G CA 1.283 46.374 45.100 -0.016 0.000 0.669 41 G HN 2.253 nan 8.290 nan 0.000 0.519 42 S N -0.799 114.894 115.700 -0.012 0.000 2.574 42 S HA 0.624 5.095 4.470 0.001 0.000 0.242 42 S C 1.377 175.970 174.600 -0.012 0.000 0.982 42 S CA 1.076 59.271 58.200 -0.009 0.000 0.977 42 S CB 0.630 63.827 63.200 -0.004 0.000 0.814 42 S HN 2.264 nan 8.310 nan 0.000 0.464 43 A N 0.201 123.009 122.820 -0.020 0.000 2.667 43 A HA -0.142 4.179 4.320 0.001 0.000 0.298 43 A C 0.992 178.563 177.584 -0.023 0.000 1.483 43 A CA 0.797 52.819 52.037 -0.025 0.000 0.738 43 A CB -2.383 16.605 19.000 -0.019 0.000 1.067 43 A HN 0.700 nan 8.150 nan 0.000 0.451 44 S N -2.298 113.388 115.700 -0.023 0.000 2.701 44 S HA 0.227 4.698 4.470 0.001 0.000 0.242 44 S C 1.183 175.772 174.600 -0.017 0.000 1.025 44 S CA 0.552 58.744 58.200 -0.014 0.000 1.016 44 S CB 0.268 63.466 63.200 -0.003 0.000 0.977 44 S HN 1.795 nan 8.310 nan 0.000 0.546 45 C N -1.307 117.967 119.300 -0.043 0.000 4.272 45 C HA 0.765 5.225 4.460 0.001 0.000 0.504 45 C C 1.418 176.340 174.990 -0.113 0.000 1.555 45 C CA 0.271 59.252 59.018 -0.063 0.000 2.276 45 C CB -0.307 27.381 27.740 -0.086 0.000 3.414 45 C HN 0.673 nan 8.230 nan 0.000 0.636 46 A N 1.655 124.403 122.820 -0.121 0.000 2.899 46 A HA -0.207 4.114 4.320 0.001 0.000 0.257 46 A C 1.130 178.594 177.584 -0.199 0.000 1.335 46 A CA 1.812 53.759 52.037 -0.150 0.000 0.924 46 A CB -2.801 16.112 19.000 -0.145 0.000 1.105 46 A HN 1.856 nan 8.150 nan 0.000 0.765 47 T N -3.533 110.863 114.554 -0.265 0.000 3.186 47 T HA 0.333 4.684 4.350 0.001 0.000 0.257 47 T C 0.896 175.449 174.700 -0.245 0.000 1.029 47 T CA 0.759 62.633 62.100 -0.376 0.000 0.916 47 T CB -1.005 67.409 68.868 -0.756 0.000 1.041 47 T HN 1.680 nan 8.240 nan 0.000 0.562 48 C N 0.078 119.292 119.300 -0.142 0.000 2.849 48 C HA 0.478 4.938 4.460 0.001 0.000 0.271 48 C C 0.531 175.497 174.990 -0.040 0.000 1.519 48 C CA -1.319 57.644 59.018 -0.091 0.000 1.783 48 C CB -2.423 25.275 27.740 -0.070 0.000 2.869 48 C HN 0.606 nan 8.230 nan 0.000 0.527 49 H N 2.426 121.388 119.070 -0.181 0.000 2.964 49 H HA 0.443 4.999 4.556 0.001 0.000 0.328 49 H C 0.068 175.228 175.328 -0.279 0.000 1.030 49 H CA 1.674 57.594 56.048 -0.214 0.000 1.445 49 H CB 0.844 30.469 29.762 -0.228 0.000 1.449 49 H HN 0.695 nan 8.280 nan 0.000 0.581 50 V N 3.343 123.063 119.914 -0.323 0.000 3.181 50 V HA 0.473 4.593 4.120 0.001 0.000 0.308 50 V C -1.519 174.250 176.094 -0.541 0.000 1.214 50 V CA -1.156 60.849 62.300 -0.491 0.000 1.053 50 V CB 1.829 33.544 31.823 -0.180 0.000 1.069 50 V HN 0.574 nan 8.190 nan 0.000 0.441 51 Y N 0.698 120.912 120.300 -0.143 0.000 2.334 51 Y HA 0.691 5.242 4.550 0.001 0.000 0.336 51 Y C 0.262 176.140 175.900 -0.036 0.000 0.960 51 Y CA -1.037 57.020 58.100 -0.072 0.000 1.164 51 Y CB 1.643 40.061 38.460 -0.069 0.000 1.155 51 Y HN 0.533 nan 8.280 nan 0.000 0.478 52 V N 4.345 124.337 119.914 0.130 0.000 2.488 52 V HA 0.021 4.141 4.120 0.001 0.000 0.277 52 V C 0.590 176.758 176.094 0.123 0.000 1.046 52 V CA -0.940 61.410 62.300 0.085 0.000 0.986 52 V CB 0.659 32.528 31.823 0.078 0.000 0.989 52 V HN 0.788 nan 8.190 nan 0.000 0.475 53 N N 4.131 122.912 118.700 0.134 0.000 2.412 53 N HA -0.052 4.688 4.740 0.001 0.000 0.254 53 N C 1.470 177.086 175.510 0.178 0.000 1.232 53 N CA 0.399 53.550 53.050 0.168 0.000 0.880 53 N CB 0.853 39.478 38.487 0.230 0.000 1.076 53 N HN 0.927 nan 8.380 nan 0.000 0.458 54 E N 3.110 123.365 120.200 0.092 0.000 2.233 54 E HA -0.240 4.111 4.350 0.001 0.000 0.199 54 E C 1.191 177.780 176.600 -0.018 0.000 1.004 54 E CA 1.582 58.005 56.400 0.038 0.000 0.819 54 E CB -0.204 29.502 29.700 0.010 0.000 0.738 54 E HN 0.623 nan 8.360 nan 0.000 0.478 55 A N -0.167 122.615 122.820 -0.064 0.000 2.209 55 A HA 0.067 4.387 4.320 0.001 0.000 0.212 55 A C 1.128 178.354 177.584 -0.598 0.000 1.158 55 A CA 0.539 52.376 52.037 -0.333 0.000 0.742 55 A CB -0.328 18.398 19.000 -0.456 0.000 0.790 55 A HN 0.360 nan 8.150 nan 0.000 0.472 56 F N -1.393 118.548 119.950 -0.015 0.000 2.817 56 F HA 0.056 4.583 4.527 0.001 0.000 0.333 56 F C 2.333 178.125 175.800 -0.012 0.000 1.085 56 F CA 0.641 58.630 58.000 -0.018 0.000 1.170 56 F CB -0.236 38.746 39.000 -0.030 0.000 1.066 56 F HN 0.199 nan 8.300 nan 0.000 0.564 57 T N -1.679 112.952 114.554 0.129 0.000 2.699 57 T HA -0.243 4.107 4.350 0.001 0.000 0.268 57 T C 1.328 176.064 174.700 0.060 0.000 1.036 57 T CA 1.859 64.014 62.100 0.091 0.000 1.147 57 T CB -0.489 68.418 68.868 0.064 0.000 0.862 57 T HN 0.419 nan 8.240 nan 0.000 0.446 58 D N 0.393 120.813 120.400 0.033 0.000 2.342 58 D HA 0.090 4.731 4.640 0.001 0.000 0.221 58 D C 1.475 177.787 176.300 0.021 0.000 1.101 58 D CA -0.021 53.990 54.000 0.018 0.000 0.837 58 D CB 0.052 40.851 40.800 -0.002 0.000 0.938 58 D HN 0.464 nan 8.370 nan 0.000 0.508 59 K N 0.910 121.338 120.400 0.047 0.000 2.353 59 K HA 0.076 4.396 4.320 0.001 0.000 0.195 59 K C 0.502 177.144 176.600 0.070 0.000 1.031 59 K CA -0.078 56.244 56.287 0.058 0.000 1.079 59 K CB 0.765 33.320 32.500 0.092 0.000 0.857 59 K HN 0.098 nan 8.250 nan 0.000 0.535 60 V N -0.478 119.476 119.914 0.066 0.000 2.732 60 V HA 0.590 4.711 4.120 0.001 0.000 0.310 60 V C -2.649 173.463 176.094 0.030 0.000 1.053 60 V CA -2.594 59.734 62.300 0.047 0.000 0.957 60 V CB 1.009 32.857 31.823 0.042 0.000 1.018 60 V HN -0.048 nan 8.190 nan 0.000 0.452 61 P HA 0.286 nan 4.420 nan 0.000 0.265 61 P C 0.034 177.343 177.300 0.015 0.000 1.187 61 P CA 0.470 63.579 63.100 0.015 0.000 0.766 61 P CB 0.259 31.966 31.700 0.011 0.000 0.820 62 A N 2.942 125.770 122.820 0.013 0.000 2.466 62 A HA 0.427 4.748 4.320 0.001 0.000 0.238 62 A C 0.531 178.121 177.584 0.011 0.000 1.074 62 A CA 0.086 52.131 52.037 0.013 0.000 0.774 62 A CB -0.332 18.675 19.000 0.011 0.000 1.015 62 A HN 0.630 nan 8.150 nan 0.000 0.498 63 A N 2.382 125.209 122.820 0.012 0.000 2.492 63 A HA 0.424 4.745 4.320 0.001 0.000 0.254 63 A C 0.618 178.205 177.584 0.004 0.000 1.091 63 A CA -0.039 52.003 52.037 0.008 0.000 0.768 63 A CB -0.585 18.421 19.000 0.009 0.000 1.028 63 A HN 1.094 nan 8.150 nan 0.000 0.498 64 N N 1.935 120.635 118.700 0.001 0.000 2.364 64 N HA 0.149 4.889 4.740 0.001 0.000 0.264 64 N C 0.389 175.898 175.510 -0.002 0.000 1.263 64 N CA 0.009 53.059 53.050 0.000 0.000 0.959 64 N CB 0.163 38.650 38.487 -0.001 0.000 1.204 64 N HN 0.630 nan 8.380 nan 0.000 0.550 65 E N -0.878 119.321 120.200 -0.002 0.000 2.153 65 E HA -0.193 4.158 4.350 0.001 0.000 0.194 65 E C 1.731 178.328 176.600 -0.005 0.000 0.988 65 E CA 0.858 57.257 56.400 -0.003 0.000 0.811 65 E CB -0.061 29.638 29.700 -0.002 0.000 0.746 65 E HN 0.542 nan 8.360 nan 0.000 0.466 66 R N 1.152 121.648 120.500 -0.006 0.000 2.075 66 R HA -0.183 4.158 4.340 0.001 0.000 0.232 66 R C 2.269 178.561 176.300 -0.014 0.000 1.126 66 R CA 1.597 57.692 56.100 -0.009 0.000 0.963 66 R CB 0.002 30.297 30.300 -0.007 0.000 0.858 66 R HN 0.172 nan 8.270 nan 0.000 0.435 67 E N 0.241 120.433 120.200 -0.013 0.000 2.072 67 E HA -0.181 4.169 4.350 0.001 0.000 0.191 67 E C 1.847 178.434 176.600 -0.022 0.000 0.985 67 E CA 1.089 57.477 56.400 -0.019 0.000 0.801 67 E CB 0.070 29.763 29.700 -0.012 0.000 0.750 67 E HN 0.265 nan 8.360 nan 0.000 0.452 68 I N 1.230 121.791 120.570 -0.014 0.000 2.208 68 I HA -0.171 4.000 4.170 0.001 0.000 0.245 68 I C 2.567 178.672 176.117 -0.020 0.000 1.097 68 I CA 1.585 62.876 61.300 -0.014 0.000 1.363 68 I CB -1.658 36.338 38.000 -0.006 0.000 1.051 68 I HN 0.279 nan 8.210 nan 0.000 0.413 69 G N 0.094 108.884 108.800 -0.017 0.000 2.432 69 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 69 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 69 G C 1.632 176.516 174.900 -0.026 0.000 1.135 69 G CA 0.347 45.437 45.100 -0.017 0.000 0.767 69 G HN 0.147 nan 8.290 nan 0.000 0.550 70 M N -0.030 119.550 119.600 -0.034 0.000 2.287 70 M HA 0.279 4.760 4.480 0.001 0.000 0.266 70 M C 2.540 178.794 176.300 -0.077 0.000 1.079 70 M CA 0.528 55.799 55.300 -0.048 0.000 1.146 70 M CB -0.820 31.752 32.600 -0.047 0.000 1.374 70 M HN 0.172 nan 8.290 nan 0.000 0.435 71 L N 0.019 121.192 121.223 -0.082 0.000 2.127 71 L HA -0.245 4.095 4.340 0.001 0.000 0.211 71 L C 2.281 179.081 176.870 -0.117 0.000 1.089 71 L CA 1.308 56.071 54.840 -0.128 0.000 0.757 71 L CB -0.515 41.491 42.059 -0.087 0.000 0.899 71 L HN 0.357 nan 8.230 nan 0.000 0.434 72 E N 0.259 120.419 120.200 -0.067 0.000 2.171 72 E HA -0.214 4.137 4.350 0.001 0.000 0.197 72 E C 1.811 178.381 176.600 -0.050 0.000 0.997 72 E CA 1.384 57.756 56.400 -0.046 0.000 0.810 72 E CB -0.137 29.547 29.700 -0.026 0.000 0.738 72 E HN 0.413 nan 8.360 nan 0.000 0.467 73 G N 0.649 109.412 108.800 -0.062 0.000 3.284 73 G HA2 0.150 4.111 3.960 0.001 0.000 0.236 73 G HA3 0.150 4.111 3.960 0.001 0.000 0.236 73 G C 0.322 175.176 174.900 -0.076 0.000 1.158 73 G CA 0.232 45.302 45.100 -0.050 0.000 0.774 73 G HN 0.233 nan 8.290 nan 0.000 0.545 74 V N -0.517 119.307 119.914 -0.150 0.000 2.901 74 V HA 0.301 4.421 4.120 0.001 0.000 0.307 74 V C 1.440 177.496 176.094 -0.064 0.000 1.084 74 V CA 0.884 63.064 62.300 -0.201 0.000 1.184 74 V CB 0.703 32.194 31.823 -0.553 0.000 0.941 74 V HN 0.236 nan 8.190 nan 0.000 0.493 75 T N 0.398 114.948 114.554 -0.007 0.000 3.044 75 T HA 0.426 4.777 4.350 0.001 0.000 0.255 75 T C 0.872 175.619 174.700 0.078 0.000 1.073 75 T CA 0.508 62.635 62.100 0.045 0.000 1.125 75 T CB -0.018 68.889 68.868 0.066 0.000 0.908 75 T HN 1.463 nan 8.240 nan 0.000 0.480 76 A N 1.338 124.238 122.820 0.132 0.000 2.259 76 A HA 0.510 4.831 4.320 0.001 0.000 0.278 76 A C 0.210 177.933 177.584 0.232 0.000 1.107 76 A CA -0.698 51.444 52.037 0.174 0.000 0.828 76 A CB 0.145 19.262 19.000 0.195 0.000 1.111 76 A HN 0.542 nan 8.150 nan 0.000 0.498 77 E N -0.417 119.931 120.200 0.247 0.000 2.465 77 E HA 0.138 4.489 4.350 0.001 0.000 0.260 77 E C -0.806 176.006 176.600 0.354 0.000 0.980 77 E CA -0.251 56.283 56.400 0.223 0.000 0.927 77 E CB 0.237 30.021 29.700 0.140 0.000 0.934 77 E HN 0.464 nan 8.360 nan 0.000 0.459 78 L N 5.276 126.630 121.223 0.218 0.000 2.319 78 L HA 0.284 4.625 4.340 0.001 0.000 0.280 78 L C -0.805 176.185 176.870 0.199 0.000 1.099 78 L CA 0.434 55.404 54.840 0.217 0.000 0.828 78 L CB 0.536 42.639 42.059 0.073 0.000 1.150 78 L HN 0.491 nan 8.230 nan 0.000 0.442 79 K N 4.899 125.459 120.400 0.267 0.000 2.395 79 K HA 0.503 4.824 4.320 0.001 0.000 0.245 79 K C -2.044 174.633 176.600 0.129 0.000 1.017 79 K CA -1.603 54.761 56.287 0.127 0.000 0.852 79 K CB 1.317 33.814 32.500 -0.005 0.000 1.311 79 K HN 0.228 nan 8.250 nan 0.000 0.452 80 P HA -0.166 nan 4.420 nan 0.000 0.219 80 P C 0.229 177.582 177.300 0.089 0.000 1.146 80 P CA 1.279 64.417 63.100 0.063 0.000 0.808 80 P CB 0.097 31.817 31.700 0.033 0.000 0.779 81 N N -2.126 116.645 118.700 0.119 0.000 2.251 81 N HA 0.048 4.788 4.740 0.001 0.000 0.217 81 N C -0.279 175.370 175.510 0.232 0.000 1.124 81 N CA 0.021 53.159 53.050 0.147 0.000 0.843 81 N CB -0.463 38.096 38.487 0.121 0.000 1.024 81 N HN -0.165 nan 8.380 nan 0.000 0.501 82 S N 1.223 117.100 115.700 0.296 0.000 2.549 82 S HA 0.345 4.816 4.470 0.001 0.000 0.279 82 S C 0.106 174.817 174.600 0.185 0.000 1.321 82 S CA -0.295 58.116 58.200 0.352 0.000 1.054 82 S CB 0.796 64.273 63.200 0.462 0.000 0.899 82 S HN 0.244 nan 8.310 nan 0.000 0.497 83 R N 1.381 121.973 120.500 0.153 0.000 2.739 83 R HA 0.421 4.762 4.340 0.001 0.000 0.271 83 R C -1.351 174.991 176.300 0.070 0.000 1.010 83 R CA -0.746 55.400 56.100 0.076 0.000 0.897 83 R CB 0.909 31.235 30.300 0.043 0.000 1.236 83 R HN 0.524 nan 8.270 nan 0.000 0.466 84 L N 1.926 123.162 121.223 0.020 0.000 2.260 84 L HA 0.235 4.576 4.340 0.001 0.000 0.289 84 L C 1.689 178.555 176.870 -0.007 0.000 1.057 84 L CA -0.626 54.212 54.840 -0.003 0.000 0.811 84 L CB 1.023 43.065 42.059 -0.028 0.000 1.184 84 L HN 0.860 nan 8.230 nan 0.000 0.429 85 C N -0.506 118.788 119.300 -0.010 0.000 2.491 85 C HA -0.056 4.405 4.460 0.001 0.000 0.277 85 C C 2.456 177.444 174.990 -0.004 0.000 1.455 85 C CA -0.093 58.920 59.018 -0.008 0.000 1.758 85 C CB -1.884 25.859 27.740 0.006 0.000 1.745 85 C HN 0.991 nan 8.230 nan 0.000 0.558 86 C N -0.723 118.570 119.300 -0.012 0.000 2.491 86 C HA 0.105 4.565 4.460 0.001 0.000 0.277 86 C C 2.247 177.232 174.990 -0.009 0.000 1.455 86 C CA 0.342 59.353 59.018 -0.010 0.000 1.758 86 C CB -1.331 26.398 27.740 -0.019 0.000 1.745 86 C HN 0.652 nan 8.230 nan 0.000 0.558 87 Q N 0.793 120.588 119.800 -0.009 0.000 2.319 87 Q HA 0.409 4.750 4.340 0.001 0.000 0.202 87 Q C 0.387 176.384 176.000 -0.005 0.000 0.896 87 Q CA 0.372 56.171 55.803 -0.007 0.000 0.942 87 Q CB 0.397 29.131 28.738 -0.006 0.000 1.083 87 Q HN 0.746 nan 8.270 nan 0.000 0.510 88 I N 2.153 122.717 120.570 -0.009 0.000 2.307 88 I HA 0.205 4.375 4.170 0.001 0.000 0.289 88 I C -0.498 175.610 176.117 -0.015 0.000 1.021 88 I CA -0.615 60.677 61.300 -0.015 0.000 1.224 88 I CB 0.925 38.907 38.000 -0.031 0.000 1.376 88 I HN -0.183 nan 8.210 nan 0.000 0.470 89 I N 6.527 127.091 120.570 -0.011 0.000 2.359 89 I HA 0.296 4.467 4.170 0.001 0.000 0.294 89 I C 0.255 176.364 176.117 -0.013 0.000 0.987 89 I CA -0.934 60.361 61.300 -0.008 0.000 1.225 89 I CB 1.316 39.314 38.000 -0.003 0.000 1.366 89 I HN 0.549 nan 8.210 nan 0.000 0.466 90 M N 6.453 126.045 119.600 -0.015 0.000 2.238 90 M HA 0.294 4.775 4.480 0.001 0.000 0.347 90 M C 0.162 176.455 176.300 -0.011 0.000 1.173 90 M CA 0.505 55.792 55.300 -0.021 0.000 1.147 90 M CB 0.365 32.952 32.600 -0.022 0.000 1.547 90 M HN 0.831 nan 8.290 nan 0.000 0.455 91 T N 2.023 116.571 114.554 -0.010 0.000 2.864 91 T HA 0.635 4.985 4.350 0.001 0.000 0.299 91 T C -2.567 172.134 174.700 0.001 0.000 1.166 91 T CA -1.467 60.633 62.100 -0.000 0.000 1.007 91 T CB 1.450 70.322 68.868 0.006 0.000 1.219 91 T HN 0.425 nan 8.240 nan 0.000 0.506 92 P HA 0.023 nan 4.420 nan 0.000 0.218 92 P C 1.006 178.318 177.300 0.020 0.000 1.149 92 P CA 0.854 63.960 63.100 0.009 0.000 0.817 92 P CB 0.056 31.762 31.700 0.009 0.000 0.785 93 E N -0.658 119.557 120.200 0.025 0.000 2.265 93 E HA -0.079 4.272 4.350 0.001 0.000 0.196 93 E C 1.501 178.143 176.600 0.070 0.000 0.996 93 E CA 0.775 57.199 56.400 0.041 0.000 0.832 93 E CB -0.897 28.824 29.700 0.035 0.000 0.756 93 E HN 0.292 nan 8.360 nan 0.000 0.491 94 L N 0.695 121.949 121.223 0.051 0.000 2.611 94 L HA 0.111 4.452 4.340 0.001 0.000 0.229 94 L C 0.332 177.205 176.870 0.004 0.000 1.137 94 L CA -0.358 54.517 54.840 0.058 0.000 0.901 94 L CB -0.225 41.830 42.059 -0.008 0.000 1.098 94 L HN 0.023 nan 8.230 nan 0.000 0.456 95 D N 0.636 121.049 120.400 0.023 0.000 2.531 95 D HA 0.178 4.818 4.640 0.001 0.000 0.239 95 D C 1.310 177.616 176.300 0.011 0.000 1.144 95 D CA 1.549 55.547 54.000 -0.003 0.000 0.869 95 D CB 0.560 41.371 40.800 0.018 0.000 1.160 95 D HN 0.305 nan 8.370 nan 0.000 0.484 96 G N 3.338 112.085 108.800 -0.089 0.000 2.175 96 G HA2 -0.293 3.668 3.960 0.001 0.000 0.244 96 G HA3 -0.293 3.668 3.960 0.001 0.000 0.244 96 G C 0.621 175.226 174.900 -0.492 0.000 0.982 96 G CA -0.060 44.979 45.100 -0.102 0.000 0.641 96 G HN 0.733 nan 8.290 nan 0.000 0.527 97 I N 1.667 121.704 120.570 -0.889 0.000 2.826 97 I HA 0.327 4.498 4.170 0.001 0.000 0.295 97 I C 0.313 175.865 176.117 -0.941 0.000 1.213 97 I CA 0.021 60.332 61.300 -1.648 0.000 1.436 97 I CB 0.565 38.004 38.000 -0.935 0.000 1.348 97 I HN -0.016 nan 8.210 nan 0.000 0.570 98 V N 8.081 127.493 119.914 -0.837 0.000 2.459 98 V HA 0.463 4.584 4.120 0.001 0.000 0.295 98 V C -0.219 175.727 176.094 -0.246 0.000 1.029 98 V CA -0.488 61.599 62.300 -0.354 0.000 0.874 98 V CB 1.559 33.320 31.823 -0.104 0.000 0.985 98 V HN 0.612 nan 8.190 nan 0.000 0.438 99 V N 0.943 120.713 119.914 -0.241 0.000 2.735 99 V HA 0.743 4.863 4.120 0.001 0.000 0.310 99 V C -1.007 175.053 176.094 -0.056 0.000 1.061 99 V CA -0.778 61.438 62.300 -0.141 0.000 0.913 99 V CB 2.129 33.832 31.823 -0.200 0.000 1.005 99 V HN 0.759 nan 8.190 nan 0.000 0.428 100 D N 2.355 122.771 120.400 0.028 0.000 2.217 100 D HA 0.623 5.264 4.640 0.001 0.000 0.243 100 D C -0.528 175.792 176.300 0.033 0.000 1.054 100 D CA -0.191 53.860 54.000 0.085 0.000 0.838 100 D CB 2.104 43.010 40.800 0.176 0.000 1.162 100 D HN 0.635 nan 8.370 nan 0.000 0.472 101 V N 4.911 124.837 119.914 0.020 0.000 2.383 101 V HA 0.357 4.478 4.120 0.001 0.000 0.275 101 V C -1.739 174.334 176.094 -0.036 0.000 1.036 101 V CA -1.504 60.752 62.300 -0.073 0.000 0.889 101 V CB 1.055 32.856 31.823 -0.036 0.000 0.985 101 V HN 0.520 nan 8.190 nan 0.000 0.459 102 P HA 0.080 nan 4.420 nan 0.000 0.271 102 P C -0.066 177.208 177.300 -0.045 0.000 1.244 102 P CA -0.079 62.984 63.100 -0.061 0.000 0.793 102 P CB 0.783 32.344 31.700 -0.231 0.000 0.984 103 D N -0.707 119.607 120.400 -0.143 0.000 2.355 103 D HA -0.054 4.587 4.640 0.001 0.000 0.218 103 D C 0.590 176.858 176.300 -0.053 0.000 1.004 103 D CA 0.571 54.468 54.000 -0.172 0.000 0.880 103 D CB -0.013 40.475 40.800 -0.521 0.000 0.911 103 D HN 0.497 nan 8.370 nan 0.000 0.528 104 R N -2.042 118.441 120.500 -0.028 0.000 2.680 104 R HA 0.422 4.763 4.340 0.001 0.000 0.269 104 R C -0.306 175.996 176.300 0.004 0.000 1.026 104 R CA -0.823 55.290 56.100 0.022 0.000 0.889 104 R CB 0.917 31.246 30.300 0.048 0.000 1.241 104 R HN -0.264 nan 8.270 nan 0.000 0.463 105 Q N 0.330 120.116 119.800 -0.023 0.000 2.471 105 Q HA 0.186 4.527 4.340 0.001 0.000 0.259 105 Q C -0.236 175.661 176.000 -0.172 0.000 0.850 105 Q CA 0.759 56.467 55.803 -0.159 0.000 0.981 105 Q CB 0.594 29.136 28.738 -0.326 0.000 1.180 105 Q HN 0.559 nan 8.270 nan 0.000 0.571 106 W N 0.000 121.311 121.300 0.018 0.000 2.388 106 W HA 0.000 4.661 4.660 0.001 0.000 0.303 106 W CA 0.000 57.352 57.345 0.011 0.000 1.226 106 W CB 0.000 29.466 29.460 0.010 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535