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 3olk_1_D DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.015 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 D N -0.346 120.043 120.400 -0.018 0.000 2.665 2 D HA 0.225 4.866 4.640 0.001 0.000 0.287 2 D C -2.179 174.107 176.300 -0.023 0.000 1.266 2 D CA -1.133 52.857 54.000 -0.017 0.000 0.830 2 D CB 0.892 41.683 40.800 -0.015 0.000 1.356 2 D HN -0.232 nan 8.370 nan 0.000 0.437 3 P HA 0.219 nan 4.420 nan 0.000 0.214 3 P C -1.691 175.593 177.300 -0.027 0.000 1.144 3 P CA 0.711 63.794 63.100 -0.027 0.000 0.884 3 P CB -0.959 30.728 31.700 -0.021 0.000 0.784 4 P HA 0.270 nan 4.420 nan 0.000 0.214 4 P C 0.372 177.664 177.300 -0.013 0.000 1.807 4 P CA 0.083 63.177 63.100 -0.009 0.000 0.921 4 P CB -0.381 31.320 31.700 0.000 0.000 1.835 5 A N -0.057 122.750 122.820 -0.022 0.000 2.278 5 A HA 0.183 4.504 4.320 0.001 0.000 0.212 5 A C 1.006 178.575 177.584 -0.026 0.000 1.213 5 A CA 0.087 52.109 52.037 -0.024 0.000 0.840 5 A CB -0.785 18.198 19.000 -0.028 0.000 0.866 5 A HN 0.567 nan 8.150 nan 0.000 0.489 6 c N -2.875 115.711 118.600 -0.023 0.000 2.712 6 c HA 0.801 5.371 4.570 0.001 0.000 0.308 6 c C 0.778 174.861 174.090 -0.010 0.000 1.201 6 c CA -0.530 55.785 56.329 -0.023 0.000 1.554 6 c CB 0.579 43.066 42.510 -0.038 0.000 2.117 6 c HN 1.723 nan 8.230 nan 0.000 0.480 7 G N 3.083 111.869 108.800 -0.024 0.000 3.763 7 G HA2 0.089 4.049 3.960 0.001 0.000 0.357 7 G HA3 0.089 4.049 3.960 0.001 0.000 0.357 7 G C -0.162 174.719 174.900 -0.032 0.000 1.449 7 G CA 0.221 45.299 45.100 -0.036 0.000 1.296 7 G HN 1.473 nan 8.290 nan 0.000 0.565 8 S N 0.622 116.290 115.700 -0.053 0.000 2.462 8 S HA 0.701 5.172 4.470 0.001 0.000 0.294 8 S C 0.381 174.931 174.600 -0.085 0.000 1.144 8 S CA -0.456 57.712 58.200 -0.054 0.000 1.088 8 S CB 0.678 63.844 63.200 -0.057 0.000 1.009 8 S HN 0.551 nan 8.310 nan 0.000 0.484 9 I N 2.842 123.372 120.570 -0.066 0.000 2.571 9 I HA 0.274 4.445 4.170 0.001 0.000 0.289 9 I C -0.660 175.416 176.117 -0.067 0.000 1.115 9 I CA -0.918 60.330 61.300 -0.087 0.000 1.045 9 I CB 2.088 40.077 38.000 -0.018 0.000 1.238 9 I HN 0.236 nan 8.210 nan 0.000 0.424 10 V N 8.339 128.151 119.914 -0.169 0.000 2.485 10 V HA 0.117 4.238 4.120 0.001 0.000 0.287 10 V C -1.696 174.481 176.094 0.139 0.000 1.022 10 V CA -0.826 61.427 62.300 -0.079 0.000 1.067 10 V CB 0.390 32.039 31.823 -0.291 0.000 0.967 10 V HN 0.553 nan 8.190 nan 0.000 0.479 11 P HA 0.258 nan 4.420 nan 0.000 0.276 11 P C 0.536 177.919 177.300 0.138 0.000 1.261 11 P CA -0.511 62.679 63.100 0.149 0.000 0.800 11 P CB 1.162 32.899 31.700 0.061 0.000 1.066 12 R N 0.198 120.671 120.500 -0.045 0.000 2.122 12 R HA -0.174 4.167 4.340 0.001 0.000 0.236 12 R C 2.495 178.417 176.300 -0.629 0.000 1.129 12 R CA 1.583 57.323 56.100 -0.600 0.000 0.925 12 R CB -0.556 29.497 30.300 -0.411 0.000 0.850 12 R HN 0.443 nan 8.270 nan 0.000 0.431 13 R N 0.856 121.182 120.500 -0.290 0.000 2.162 13 R HA -0.254 4.087 4.340 0.001 0.000 0.245 13 R C 2.188 178.422 176.300 -0.110 0.000 1.129 13 R CA 1.978 57.968 56.100 -0.182 0.000 0.940 13 R CB -0.714 29.533 30.300 -0.088 0.000 0.875 13 R HN 0.459 nan 8.270 nan 0.000 0.437 14 E N 0.050 120.240 120.200 -0.017 0.000 2.219 14 E HA -0.184 4.167 4.350 0.001 0.000 0.198 14 E C 1.403 178.129 176.600 0.211 0.000 0.998 14 E CA 1.490 57.945 56.400 0.092 0.000 0.818 14 E CB -0.064 29.711 29.700 0.125 0.000 0.741 14 E HN 0.602 nan 8.360 nan 0.000 0.477 15 W N -1.085 120.273 121.300 0.097 0.000 3.123 15 W HA 0.411 5.073 4.660 0.003 0.000 0.383 15 W C -0.161 176.398 176.519 0.068 0.000 1.102 15 W CA -0.345 57.070 57.345 0.117 0.000 1.865 15 W CB 0.018 29.600 29.460 0.204 0.000 1.111 15 W HN -0.048 nan 8.180 nan 0.000 0.621 16 R N 0.256 120.707 120.500 -0.081 0.000 3.936 16 R HA -0.182 4.158 4.340 0.001 0.000 0.366 16 R C 0.839 176.962 176.300 -0.295 0.000 1.158 16 R CA 0.708 56.728 56.100 -0.133 0.000 0.969 16 R CB -2.051 28.261 30.300 0.021 0.000 1.504 16 R HN 0.250 nan 8.270 nan 0.000 0.538 17 A N 0.893 123.203 122.820 -0.849 0.000 2.614 17 A HA 0.156 4.477 4.320 0.001 0.000 0.231 17 A C 0.700 178.058 177.584 -0.377 0.000 1.076 17 A CA 0.488 51.954 52.037 -0.952 0.000 0.767 17 A CB 0.201 18.224 19.000 -1.627 0.000 1.012 17 A HN 0.276 nan 8.150 nan 0.000 0.512 18 L N 0.878 121.988 121.223 -0.188 0.000 2.399 18 L HA 0.493 4.834 4.340 0.001 0.000 0.266 18 L C 1.095 177.904 176.870 -0.102 0.000 1.114 18 L CA -0.306 54.478 54.840 -0.092 0.000 0.804 18 L CB 0.937 42.989 42.059 -0.013 0.000 1.146 18 L HN 0.864 nan 8.230 nan 0.000 0.451 19 A N 2.024 124.798 122.820 -0.076 0.000 2.565 19 A HA 0.127 4.448 4.320 0.001 0.000 0.237 19 A C 0.446 178.008 177.584 -0.036 0.000 1.053 19 A CA 0.148 52.147 52.037 -0.064 0.000 0.755 19 A CB 0.126 19.100 19.000 -0.043 0.000 0.980 19 A HN 0.661 nan 8.150 nan 0.000 0.506 20 S N 0.784 116.463 115.700 -0.035 0.000 2.565 20 S HA 0.212 4.683 4.470 0.001 0.000 0.276 20 S C 0.690 175.286 174.600 -0.007 0.000 1.326 20 S CA -0.145 58.048 58.200 -0.011 0.000 1.045 20 S CB 0.385 63.576 63.200 -0.015 0.000 0.918 20 S HN 0.699 nan 8.310 nan 0.000 0.505 21 E N 1.579 121.781 120.200 0.003 0.000 2.601 21 E HA 0.163 4.514 4.350 0.001 0.000 0.219 21 E C -0.325 176.271 176.600 -0.007 0.000 0.964 21 E CA -0.246 56.155 56.400 0.001 0.000 1.050 21 E CB 0.539 30.247 29.700 0.013 0.000 1.068 21 E HN 0.613 nan 8.360 nan 0.000 0.496 22 c N 0.684 119.275 118.600 -0.015 0.000 2.657 22 c HA 0.277 4.848 4.570 0.001 0.000 0.404 22 c C 1.572 175.647 174.090 -0.025 0.000 1.291 22 c CA -0.171 56.139 56.329 -0.031 0.000 2.218 22 c CB 0.248 42.730 42.510 -0.047 0.000 2.687 22 c HN 0.459 nan 8.230 nan 0.000 0.634 23 R N -0.546 119.937 120.500 -0.028 0.000 2.646 23 R HA 0.088 4.429 4.340 0.001 0.000 0.226 23 R C -0.116 176.172 176.300 -0.019 0.000 0.928 23 R CA -0.294 55.794 56.100 -0.019 0.000 1.010 23 R CB 0.071 30.362 30.300 -0.014 0.000 1.516 23 R HN 0.716 nan 8.270 nan 0.000 0.621 24 E N 2.783 122.965 120.200 -0.029 0.000 2.480 24 E HA -0.009 4.342 4.350 0.001 0.000 0.258 24 E C -0.371 176.220 176.600 -0.015 0.000 0.984 24 E CA 0.671 57.055 56.400 -0.026 0.000 0.930 24 E CB 0.603 30.278 29.700 -0.041 0.000 0.936 24 E HN 0.045 nan 8.360 nan 0.000 0.466 25 R N 2.507 123.006 120.500 -0.001 0.000 2.668 25 R HA 0.463 4.803 4.340 0.001 0.000 0.279 25 R C -0.085 176.231 176.300 0.027 0.000 0.976 25 R CA -0.846 55.263 56.100 0.015 0.000 0.978 25 R CB 1.182 31.494 30.300 0.019 0.000 1.133 25 R HN 0.349 nan 8.270 nan 0.000 0.484 26 L N 0.844 122.096 121.223 0.048 0.000 2.399 26 L HA 0.322 4.663 4.340 0.001 0.000 0.266 26 L C 0.099 177.006 176.870 0.062 0.000 1.114 26 L CA -0.364 54.516 54.840 0.067 0.000 0.804 26 L CB 1.648 43.770 42.059 0.105 0.000 1.146 26 L HN 0.581 nan 8.230 nan 0.000 0.451 27 T N 1.956 116.546 114.554 0.060 0.000 2.733 27 T HA 0.334 4.684 4.350 0.001 0.000 0.294 27 T C -0.109 174.621 174.700 0.050 0.000 0.956 27 T CA -0.628 61.500 62.100 0.046 0.000 0.987 27 T CB 0.513 69.403 68.868 0.036 0.000 0.920 27 T HN 0.512 nan 8.240 nan 0.000 0.470 28 R N 3.560 124.083 120.500 0.038 0.000 2.457 28 R HA 0.607 4.948 4.340 0.001 0.000 0.284 28 R C -2.431 173.872 176.300 0.006 0.000 1.024 28 R CA -1.648 54.465 56.100 0.022 0.000 1.025 28 R CB -0.055 30.248 30.300 0.005 0.000 1.063 28 R HN 0.290 nan 8.270 nan 0.000 0.493 29 P HA 0.078 nan 4.420 nan 0.000 0.278 29 P C -0.564 176.746 177.300 0.016 0.000 1.238 29 P CA -0.509 62.583 63.100 -0.013 0.000 0.794 29 P CB 1.186 32.870 31.700 -0.026 0.000 0.955 30 V N 3.894 123.827 119.914 0.031 0.000 2.649 30 V HA 0.167 4.287 4.120 0.001 0.000 0.292 30 V C 2.071 178.191 176.094 0.044 0.000 1.055 30 V CA -0.064 62.284 62.300 0.080 0.000 1.023 30 V CB 1.049 32.962 31.823 0.150 0.000 0.992 30 V HN 0.676 nan 8.190 nan 0.000 0.480 31 R N 2.558 123.064 120.500 0.010 0.000 2.146 31 R HA 0.133 4.474 4.340 0.001 0.000 0.206 31 R C -0.353 175.778 176.300 -0.281 0.000 1.049 31 R CA 0.460 56.437 56.100 -0.205 0.000 1.029 31 R CB 0.268 30.297 30.300 -0.450 0.000 0.949 31 R HN 0.661 nan 8.270 nan 0.000 0.471 32 Y N -0.707 119.759 120.300 0.278 0.000 2.487 32 Y HA 0.526 5.076 4.550 0.001 0.000 0.337 32 Y C -0.486 175.593 175.900 0.297 0.000 1.076 32 Y CA -1.057 57.241 58.100 0.329 0.000 1.115 32 Y CB 2.127 40.844 38.460 0.428 0.000 1.235 32 Y HN -0.352 nan 8.280 nan 0.000 0.468 33 V N 2.712 122.904 119.914 0.463 0.000 2.638 33 V HA 0.516 4.637 4.120 0.001 0.000 0.306 33 V C -1.084 175.194 176.094 0.307 0.000 1.052 33 V CA -0.901 61.604 62.300 0.342 0.000 0.885 33 V CB 2.024 34.026 31.823 0.299 0.000 0.999 33 V HN 0.534 nan 8.190 nan 0.000 0.424 34 V N 5.161 125.223 119.914 0.247 0.000 2.448 34 V HA 0.496 4.617 4.120 0.001 0.000 0.295 34 V C -0.252 175.942 176.094 0.168 0.000 1.025 34 V CA -0.713 61.700 62.300 0.189 0.000 0.859 34 V CB 1.912 33.859 31.823 0.207 0.000 0.988 34 V HN 0.579 nan 8.190 nan 0.000 0.431 35 V N 4.917 124.935 119.914 0.174 0.000 2.370 35 V HA 0.598 4.719 4.120 0.001 0.000 0.279 35 V C 0.473 176.662 176.094 0.158 0.000 1.029 35 V CA 0.023 62.428 62.300 0.176 0.000 0.870 35 V CB 1.411 33.313 31.823 0.133 0.000 0.984 35 V HN 1.082 nan 8.190 nan 0.000 0.451 36 S N 3.942 119.741 115.700 0.164 0.000 2.823 36 S HA 0.836 5.307 4.470 0.001 0.000 0.316 36 S C -0.822 173.939 174.600 0.268 0.000 1.116 36 S CA -0.680 57.649 58.200 0.214 0.000 0.911 36 S CB 2.245 65.554 63.200 0.183 0.000 1.276 36 S HN 0.992 nan 8.310 nan 0.000 0.565 37 H N -1.601 117.578 119.070 0.182 0.000 2.974 37 H HA 0.448 5.005 4.556 0.001 0.000 0.366 37 H C 0.318 175.752 175.328 0.177 0.000 1.155 37 H CA -0.177 55.998 56.048 0.211 0.000 1.186 37 H CB 0.510 30.465 29.762 0.321 0.000 1.799 37 H HN 0.685 nan 8.280 nan 0.000 0.541 38 T N -0.359 114.245 114.554 0.084 0.000 3.007 38 T HA 0.137 4.488 4.350 0.001 0.000 0.270 38 T C 1.621 176.272 174.700 -0.082 0.000 1.107 38 T CA 1.304 63.437 62.100 0.054 0.000 1.118 38 T CB -0.504 68.379 68.868 0.025 0.000 0.889 38 T HN 1.480 nan 8.240 nan 0.000 0.506 39 A N 0.323 122.820 122.820 -0.538 0.000 3.413 39 A HA -0.075 4.246 4.320 0.001 0.000 0.268 39 A C 1.262 178.683 177.584 -0.271 0.000 1.128 39 A CA 1.502 53.191 52.037 -0.581 0.000 1.062 39 A CB -2.318 16.577 19.000 -0.175 0.000 1.121 39 A HN 1.119 nan 8.150 nan 0.000 0.895 40 G N -0.579 108.107 108.800 -0.190 0.000 2.666 40 G HA2 0.577 4.537 3.960 0.001 0.000 0.207 40 G HA3 0.577 4.537 3.960 0.001 0.000 0.207 40 G C 0.463 175.236 174.900 -0.211 0.000 1.481 40 G CA 0.679 45.687 45.100 -0.154 0.000 1.071 40 G HN 1.675 nan 8.290 nan 0.000 0.572 41 S N -0.870 114.706 115.700 -0.207 0.000 2.632 41 S HA 0.496 4.967 4.470 0.001 0.000 0.271 41 S C -0.252 174.198 174.600 -0.250 0.000 1.260 41 S CA -0.608 57.404 58.200 -0.314 0.000 1.010 41 S CB 1.095 64.132 63.200 -0.272 0.000 0.965 41 S HN 0.919 nan 8.310 nan 0.000 0.534 42 H N -1.819 117.202 119.070 -0.081 0.000 2.496 42 H HA 0.738 5.295 4.556 0.001 0.000 0.342 42 H C -0.025 175.288 175.328 -0.025 0.000 1.170 42 H CA -1.658 54.369 56.048 -0.036 0.000 1.274 42 H CB 0.216 29.966 29.762 -0.021 0.000 1.538 42 H HN 0.945 nan 8.280 nan 0.000 0.542 43 c N 1.571 120.287 118.600 0.193 0.000 2.547 43 c HA 0.551 5.121 4.570 0.001 0.000 0.313 43 c C -0.182 173.959 174.090 0.085 0.000 1.191 43 c CA -0.689 55.702 56.329 0.103 0.000 1.474 43 c CB 1.405 43.917 42.510 0.003 0.000 2.081 43 c HN 1.025 nan 8.230 nan 0.000 0.476 44 D N 0.971 121.408 120.400 0.063 0.000 2.599 44 D HA 0.232 4.872 4.640 0.001 0.000 0.249 44 D C 0.180 176.507 176.300 0.045 0.000 1.313 44 D CA 0.194 54.220 54.000 0.042 0.000 0.815 44 D CB 0.180 40.983 40.800 0.004 0.000 1.077 44 D HN 0.922 nan 8.370 nan 0.000 0.492 45 T N -4.389 110.197 114.554 0.054 0.000 2.894 45 T HA 0.434 4.785 4.350 0.001 0.000 0.309 45 T C -2.550 172.200 174.700 0.082 0.000 1.208 45 T CA -1.578 60.557 62.100 0.058 0.000 1.016 45 T CB 2.417 71.312 68.868 0.046 0.000 1.192 45 T HN -0.434 nan 8.240 nan 0.000 0.491 46 P HA -0.107 nan 4.420 nan 0.000 0.216 46 P C 1.695 179.071 177.300 0.126 0.000 1.150 46 P CA 1.937 65.122 63.100 0.141 0.000 0.843 46 P CB -0.180 31.581 31.700 0.100 0.000 0.787 47 A N 0.060 122.930 122.820 0.083 0.000 1.841 47 A HA -0.239 4.082 4.320 0.001 0.000 0.216 47 A C 2.409 180.022 177.584 0.049 0.000 1.199 47 A CA 2.956 55.032 52.037 0.065 0.000 0.621 47 A CB -1.678 17.351 19.000 0.048 0.000 0.835 47 A HN 0.344 nan 8.150 nan 0.000 0.445 48 S N -1.226 114.495 115.700 0.034 0.000 2.406 48 S HA -0.150 4.321 4.470 0.001 0.000 0.228 48 S C 1.887 176.465 174.600 -0.036 0.000 1.020 48 S CA 1.257 59.463 58.200 0.009 0.000 0.965 48 S CB -1.179 62.033 63.200 0.019 0.000 0.798 48 S HN 0.567 nan 8.310 nan 0.000 0.488 49 c N 2.016 120.590 118.600 -0.043 0.000 2.450 49 c HA 0.324 4.895 4.570 0.001 0.000 0.279 49 c C 3.198 177.039 174.090 -0.415 0.000 1.335 49 c CA 0.427 56.625 56.329 -0.219 0.000 1.749 49 c CB -1.595 40.833 42.510 -0.136 0.000 1.963 49 c HN 0.754 nan 8.230 nan 0.000 0.501 50 A N -0.243 122.513 122.820 -0.107 0.000 2.066 50 A HA -0.155 4.166 4.320 0.001 0.000 0.218 50 A C 2.074 179.665 177.584 0.011 0.000 1.157 50 A CA 1.622 53.670 52.037 0.019 0.000 0.670 50 A CB -0.417 18.729 19.000 0.243 0.000 0.804 50 A HN 0.558 nan 8.150 nan 0.000 0.453 51 Q N -0.468 119.320 119.800 -0.020 0.000 2.123 51 Q HA -0.097 4.244 4.340 0.001 0.000 0.196 51 Q C 2.100 178.068 176.000 -0.053 0.000 0.958 51 Q CA 1.933 57.737 55.803 0.002 0.000 0.841 51 Q CB -0.391 28.350 28.738 0.004 0.000 0.915 51 Q HN 0.563 nan 8.270 nan 0.000 0.455 52 Q N 0.153 119.874 119.800 -0.131 0.000 2.002 52 Q HA -0.102 4.238 4.340 0.001 0.000 0.204 52 Q C 1.934 177.804 176.000 -0.218 0.000 0.988 52 Q CA 2.451 58.158 55.803 -0.161 0.000 0.843 52 Q CB -0.939 27.684 28.738 -0.191 0.000 0.908 52 Q HN 0.442 nan 8.270 nan 0.000 0.420 53 A N 0.265 122.836 122.820 -0.416 0.000 1.929 53 A HA -0.393 3.927 4.320 0.001 0.000 0.221 53 A C 2.096 179.493 177.584 -0.312 0.000 1.211 53 A CA 2.324 53.985 52.037 -0.626 0.000 0.657 53 A CB -1.010 17.286 19.000 -1.174 0.000 0.827 53 A HN 0.632 nan 8.150 nan 0.000 0.462 54 Q N -1.031 118.768 119.800 -0.002 0.000 2.050 54 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 54 Q C 2.005 178.072 176.000 0.112 0.000 0.980 54 Q CA 1.687 57.632 55.803 0.237 0.000 0.840 54 Q CB -0.165 28.705 28.738 0.220 0.000 0.898 54 Q HN 0.750 nan 8.270 nan 0.000 0.424 55 N N -0.233 118.484 118.700 0.029 0.000 2.043 55 N HA -0.165 4.576 4.740 0.001 0.000 0.193 55 N C 1.874 177.401 175.510 0.028 0.000 1.037 55 N CA 1.502 54.563 53.050 0.020 0.000 0.851 55 N CB -0.747 37.729 38.487 -0.019 0.000 1.027 55 N HN 0.069 nan 8.380 nan 0.000 0.422 56 V N 1.652 121.551 119.914 -0.026 0.000 2.231 56 V HA -0.280 3.841 4.120 0.001 0.000 0.248 56 V C 2.573 178.560 176.094 -0.178 0.000 1.054 56 V CA 1.957 64.208 62.300 -0.081 0.000 1.015 56 V CB -0.774 30.978 31.823 -0.118 0.000 0.638 56 V HN 0.421 nan 8.190 nan 0.000 0.444 57 Q N -0.469 119.298 119.800 -0.056 0.000 2.135 57 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 57 Q C 2.486 178.548 176.000 0.103 0.000 0.981 57 Q CA 2.128 57.966 55.803 0.058 0.000 0.856 57 Q CB -0.231 28.691 28.738 0.306 0.000 0.902 57 Q HN 0.625 nan 8.270 nan 0.000 0.425 58 S N -0.616 115.153 115.700 0.115 0.000 2.356 58 S HA -0.197 4.273 4.470 0.001 0.000 0.223 58 S C 1.731 176.429 174.600 0.163 0.000 1.032 58 S CA 1.296 59.568 58.200 0.121 0.000 1.005 58 S CB -0.539 62.721 63.200 0.099 0.000 0.867 58 S HN 0.642 nan 8.310 nan 0.000 0.449 59 Y N 2.180 122.492 120.300 0.020 0.000 2.089 59 Y HA -0.161 4.390 4.550 0.000 0.000 0.282 59 Y C 2.135 178.079 175.900 0.073 0.000 1.139 59 Y CA 2.164 60.288 58.100 0.041 0.000 1.123 59 Y CB -1.470 37.031 38.460 0.068 0.000 0.980 59 Y HN 0.538 nan 8.280 nan 0.000 0.493 60 H N -1.499 117.444 119.070 -0.212 0.000 2.353 60 H HA -0.155 4.402 4.556 0.001 0.000 0.298 60 H C 2.219 177.456 175.328 -0.152 0.000 1.103 60 H CA 1.550 57.381 56.048 -0.361 0.000 1.293 60 H CB -0.051 29.706 29.762 -0.007 0.000 1.372 60 H HN 0.287 nan 8.280 nan 0.000 0.501 61 V N 0.664 120.667 119.914 0.150 0.000 2.379 61 V HA -0.118 4.003 4.120 0.001 0.000 0.243 61 V C 2.361 178.496 176.094 0.069 0.000 1.035 61 V CA 1.260 63.641 62.300 0.135 0.000 1.035 61 V CB -0.234 31.672 31.823 0.138 0.000 0.673 61 V HN 0.310 nan 8.190 nan 0.000 0.457 62 R N 0.512 121.052 120.500 0.067 0.000 2.052 62 R HA -0.038 4.303 4.340 0.001 0.000 0.226 62 R C 2.176 178.495 176.300 0.031 0.000 1.145 62 R CA 1.742 57.873 56.100 0.052 0.000 0.952 62 R CB -0.535 29.803 30.300 0.063 0.000 0.847 62 R HN 0.606 nan 8.270 nan 0.000 0.431 63 N N 0.763 119.496 118.700 0.056 0.000 2.062 63 N HA -0.100 4.641 4.740 0.001 0.000 0.191 63 N C 1.728 177.186 175.510 -0.086 0.000 1.042 63 N CA 0.971 54.054 53.050 0.054 0.000 0.845 63 N CB -0.067 38.589 38.487 0.282 0.000 1.024 63 N HN 0.079 nan 8.380 nan 0.000 0.424 64 L N 0.120 121.174 121.223 -0.282 0.000 2.599 64 L HA 0.194 4.535 4.340 0.001 0.000 0.230 64 L C 0.933 177.591 176.870 -0.353 0.000 1.141 64 L CA -0.061 54.463 54.840 -0.527 0.000 0.877 64 L CB -0.482 40.834 42.059 -1.239 0.000 1.009 64 L HN 0.264 nan 8.230 nan 0.000 0.447 65 G N -0.362 108.364 108.800 -0.123 0.000 2.323 65 G HA2 -0.249 3.712 3.960 0.001 0.000 0.292 65 G HA3 -0.249 3.712 3.960 0.001 0.000 0.292 65 G C -0.310 174.714 174.900 0.208 0.000 1.040 65 G CA -0.201 44.918 45.100 0.032 0.000 0.942 65 G HN 0.202 nan 8.290 nan 0.000 0.506 66 W N -1.337 119.948 121.300 -0.025 0.000 2.436 66 W HA 0.555 5.215 4.660 0.000 0.000 0.347 66 W C 1.900 178.413 176.519 -0.009 0.000 1.136 66 W CA -1.261 56.065 57.345 -0.031 0.000 1.286 66 W CB 0.259 29.686 29.460 -0.055 0.000 1.253 66 W HN 0.535 nan 8.180 nan 0.000 0.617 67 c N -1.139 117.551 118.600 0.151 0.000 2.432 67 c HA 0.023 4.594 4.570 0.001 0.000 0.280 67 c C 0.284 174.421 174.090 0.079 0.000 1.353 67 c CA 1.024 57.395 56.329 0.069 0.000 1.766 67 c CB -1.034 41.472 42.510 -0.007 0.000 1.924 67 c HN 0.590 nan 8.230 nan 0.000 0.509 68 D N -2.020 118.450 120.400 0.118 0.000 2.783 68 D HA 0.208 4.849 4.640 0.001 0.000 0.253 68 D C -0.869 175.554 176.300 0.205 0.000 1.206 68 D CA -0.325 53.754 54.000 0.131 0.000 0.740 68 D CB 1.251 42.091 40.800 0.066 0.000 1.313 68 D HN 0.172 nan 8.370 nan 0.000 0.427 69 V N 2.281 122.333 119.914 0.229 0.000 2.872 69 V HA 0.269 4.390 4.120 0.001 0.000 0.302 69 V C 1.667 177.900 176.094 0.232 0.000 1.166 69 V CA 1.783 64.240 62.300 0.261 0.000 1.298 69 V CB 0.817 32.745 31.823 0.175 0.000 0.894 69 V HN 0.745 nan 8.190 nan 0.000 0.509 70 G N 5.364 114.400 108.800 0.394 0.000 2.422 70 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 70 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 70 G C 0.288 175.042 174.900 -0.244 0.000 1.146 70 G CA 0.692 45.745 45.100 -0.078 0.000 0.769 70 G HN 0.749 nan 8.290 nan 0.000 0.547 71 Y N 0.247 120.649 120.300 0.170 0.000 2.326 71 Y HA 0.274 4.825 4.550 0.002 0.000 0.333 71 Y C 1.523 177.339 175.900 -0.141 0.000 1.240 71 Y CA -0.907 57.187 58.100 -0.010 0.000 1.365 71 Y CB 0.499 38.959 38.460 -0.001 0.000 1.289 71 Y HN -0.109 nan 8.280 nan 0.000 0.548 72 N N 0.715 119.329 118.700 -0.144 0.000 2.300 72 N HA 0.007 4.748 4.740 0.001 0.000 0.179 72 N C -0.920 174.046 175.510 -0.907 0.000 1.016 72 N CA 1.081 53.830 53.050 -0.501 0.000 0.876 72 N CB 0.168 38.371 38.487 -0.473 0.000 0.979 72 N HN 0.408 nan 8.380 nan 0.000 0.432 73 F N -0.276 119.609 119.950 -0.107 0.000 2.650 73 F HA 0.423 4.951 4.527 0.002 0.000 0.310 73 F C -0.894 174.837 175.800 -0.115 0.000 1.112 73 F CA -0.824 57.087 58.000 -0.148 0.000 0.986 73 F CB 1.156 39.981 39.000 -0.291 0.000 1.285 73 F HN -0.340 nan 8.300 nan 0.000 0.440 74 L N 4.036 125.305 121.223 0.078 0.000 2.342 74 L HA 0.670 5.011 4.340 0.001 0.000 0.271 74 L C -0.947 175.889 176.870 -0.056 0.000 1.008 74 L CA -0.610 54.190 54.840 -0.067 0.000 0.818 74 L CB 1.754 43.727 42.059 -0.142 0.000 1.296 74 L HN 0.308 nan 8.230 nan 0.000 0.427 75 I N 1.495 121.945 120.570 -0.200 0.000 2.389 75 I HA 0.516 4.687 4.170 0.001 0.000 0.288 75 I C 0.569 176.608 176.117 -0.130 0.000 0.999 75 I CA -0.311 60.831 61.300 -0.265 0.000 1.129 75 I CB 1.147 38.669 38.000 -0.797 0.000 1.288 75 I HN 0.639 nan 8.210 nan 0.000 0.444 76 G N 3.992 112.821 108.800 0.048 0.000 2.462 76 G HA2 0.388 4.349 3.960 0.001 0.000 0.319 76 G HA3 0.388 4.349 3.960 0.001 0.000 0.319 76 G C 0.279 175.230 174.900 0.085 0.000 1.171 76 G CA -0.316 44.830 45.100 0.077 0.000 0.920 76 G HN 0.691 nan 8.290 nan 0.000 0.499 77 E N -0.328 119.939 120.200 0.111 0.000 2.489 77 E HA -0.050 4.300 4.350 0.001 0.000 0.193 77 E C 0.876 177.523 176.600 0.078 0.000 1.057 77 E CA 0.238 56.706 56.400 0.113 0.000 0.866 77 E CB 0.380 30.155 29.700 0.125 0.000 0.916 77 E HN 0.634 nan 8.360 nan 0.000 0.500 78 D N -0.659 119.794 120.400 0.089 0.000 2.349 78 D HA -0.014 4.627 4.640 0.001 0.000 0.215 78 D C 1.317 177.652 176.300 0.059 0.000 1.016 78 D CA 0.735 54.783 54.000 0.080 0.000 0.870 78 D CB 0.174 41.044 40.800 0.117 0.000 0.917 78 D HN 0.152 nan 8.370 nan 0.000 0.524 79 G N 0.102 108.932 108.800 0.051 0.000 2.141 79 G HA2 -0.225 3.736 3.960 0.001 0.000 0.242 79 G HA3 -0.225 3.736 3.960 0.001 0.000 0.242 79 G C -0.033 174.851 174.900 -0.026 0.000 0.982 79 G CA 0.377 45.485 45.100 0.013 0.000 0.662 79 G HN 0.406 nan 8.290 nan 0.000 0.527 80 L N -0.246 120.964 121.223 -0.021 0.000 2.322 80 L HA 0.812 5.153 4.340 0.001 0.000 0.269 80 L C 0.512 177.265 176.870 -0.195 0.000 1.012 80 L CA -1.504 53.245 54.840 -0.151 0.000 0.815 80 L CB 1.946 43.838 42.059 -0.278 0.000 1.295 80 L HN -0.092 nan 8.230 nan 0.000 0.438 81 V N 0.687 120.425 119.914 -0.293 0.000 2.532 81 V HA 0.336 4.456 4.120 0.001 0.000 0.295 81 V C -1.054 174.816 176.094 -0.374 0.000 1.041 81 V CA -0.423 61.743 62.300 -0.223 0.000 0.926 81 V CB 1.534 33.226 31.823 -0.218 0.000 0.992 81 V HN 0.393 nan 8.190 nan 0.000 0.457 82 Y N 1.834 122.081 120.300 -0.087 0.000 2.328 82 Y HA 0.338 4.889 4.550 0.001 0.000 0.336 82 Y C 0.561 176.500 175.900 0.065 0.000 0.960 82 Y CA -0.514 57.521 58.100 -0.108 0.000 1.134 82 Y CB 1.237 39.440 38.460 -0.428 0.000 1.166 82 Y HN 0.618 nan 8.280 nan 0.000 0.464 83 E N 1.928 122.331 120.200 0.338 0.000 2.529 83 E HA 0.078 4.429 4.350 0.001 0.000 0.259 83 E C 0.211 177.003 176.600 0.321 0.000 0.966 83 E CA 0.484 57.100 56.400 0.360 0.000 0.937 83 E CB 0.715 30.619 29.700 0.340 0.000 0.923 83 E HN 0.985 nan 8.360 nan 0.000 0.468 84 G N 3.671 112.454 108.800 -0.027 0.000 3.157 84 G HA2 0.056 4.017 3.960 0.001 0.000 0.206 84 G HA3 0.056 4.017 3.960 0.001 0.000 0.206 84 G C 0.721 175.572 174.900 -0.082 0.000 1.903 84 G CA -0.246 44.853 45.100 -0.002 0.000 0.771 84 G HN 0.503 nan 8.290 nan 0.000 0.750 85 R N 0.145 120.506 120.500 -0.231 0.000 2.246 85 R HA 0.308 4.649 4.340 0.001 0.000 0.199 85 R C 1.233 177.353 176.300 -0.300 0.000 0.984 85 R CA 0.672 56.663 56.100 -0.182 0.000 1.015 85 R CB 0.151 30.371 30.300 -0.134 0.000 0.930 85 R HN 0.766 nan 8.270 nan 0.000 0.475 86 G N 0.094 108.478 108.800 -0.694 0.000 2.587 86 G HA2 -0.282 3.679 3.960 0.001 0.000 0.212 86 G HA3 -0.282 3.679 3.960 0.001 0.000 0.212 86 G C -0.045 174.495 174.900 -0.600 0.000 1.327 86 G CA -0.166 44.425 45.100 -0.849 0.000 0.898 86 G HN 0.360 nan 8.290 nan 0.000 0.551 87 W N 0.218 121.525 121.300 0.011 0.000 2.523 87 W HA 0.149 4.810 4.660 0.002 0.000 0.278 87 W C 2.460 179.008 176.519 0.048 0.000 1.236 87 W CA 0.820 58.244 57.345 0.132 0.000 1.306 87 W CB 0.047 29.622 29.460 0.191 0.000 1.101 87 W HN 0.552 nan 8.180 nan 0.000 0.577 88 N N -0.366 118.474 118.700 0.233 0.000 2.299 88 N HA 0.060 4.801 4.740 0.001 0.000 0.187 88 N C 0.044 175.596 175.510 0.070 0.000 1.099 88 N CA 0.168 53.301 53.050 0.139 0.000 0.867 88 N CB 0.378 38.934 38.487 0.116 0.000 0.974 88 N HN -0.162 nan 8.380 nan 0.000 0.477 89 I N 1.327 121.914 120.570 0.029 0.000 2.412 89 I HA 0.166 4.336 4.170 0.001 0.000 0.296 89 I C 0.307 176.422 176.117 -0.004 0.000 0.987 89 I CA -0.937 60.362 61.300 -0.001 0.000 1.180 89 I CB 1.547 39.529 38.000 -0.030 0.000 1.340 89 I HN 0.001 nan 8.210 nan 0.000 0.455 90 K N 3.861 124.260 120.400 -0.003 0.000 2.436 90 K HA 0.269 4.590 4.320 0.001 0.000 0.282 90 K C 0.353 176.934 176.600 -0.032 0.000 1.044 90 K CA 0.020 56.307 56.287 0.001 0.000 1.028 90 K CB 0.560 33.048 32.500 -0.020 0.000 0.919 90 K HN 0.905 nan 8.250 nan 0.000 0.474 91 G N 1.744 110.564 108.800 0.033 0.000 2.522 91 G HA2 0.540 4.501 3.960 0.001 0.000 0.304 91 G HA3 0.540 4.501 3.960 0.001 0.000 0.304 91 G C -1.102 173.750 174.900 -0.080 0.000 1.210 91 G CA -0.679 44.440 45.100 0.030 0.000 0.960 91 G HN 0.669 nan 8.290 nan 0.000 0.497 92 A N -0.079 122.603 122.820 -0.230 0.000 2.644 92 A HA 0.619 4.940 4.320 0.001 0.000 0.343 92 A C 0.087 177.495 177.584 -0.292 0.000 1.324 92 A CA -0.396 51.337 52.037 -0.507 0.000 0.846 92 A CB -0.133 18.128 19.000 -1.232 0.000 1.128 92 A HN 1.049 nan 8.150 nan 0.000 0.484 93 H N -1.604 117.365 119.070 -0.169 0.000 3.899 93 H HA 0.571 5.128 4.556 0.001 0.000 0.260 93 H C 0.401 175.690 175.328 -0.065 0.000 1.122 93 H CA 0.619 56.611 56.048 -0.093 0.000 1.165 93 H CB 0.667 30.426 29.762 -0.005 0.000 1.503 93 H HN 0.579 nan 8.280 nan 0.000 0.671 94 A N 0.970 123.531 122.820 -0.432 0.000 2.579 94 A HA 0.667 4.987 4.320 0.001 0.000 0.254 94 A C 0.863 178.460 177.584 0.022 0.000 0.873 94 A CA 0.097 52.065 52.037 -0.115 0.000 1.106 94 A CB -0.416 18.521 19.000 -0.105 0.000 1.222 94 A HN 1.100 nan 8.150 nan 0.000 0.470 95 G N 0.769 109.564 108.800 -0.008 0.000 2.758 95 G HA2 -0.110 3.851 3.960 0.001 0.000 0.686 95 G HA3 -0.110 3.851 3.960 0.001 0.000 0.686 95 G C -1.248 173.652 174.900 -0.001 0.000 1.389 95 G CA -0.205 44.917 45.100 0.037 0.000 0.845 95 G HN 0.281 nan 8.290 nan 0.000 0.572 96 P HA -0.070 nan 4.420 nan 0.000 0.225 96 P C 1.475 178.731 177.300 -0.074 0.000 1.148 96 P CA 1.966 65.038 63.100 -0.047 0.000 0.779 96 P CB 0.059 31.736 31.700 -0.039 0.000 0.780 97 T N -1.884 112.625 114.554 -0.076 0.000 2.937 97 T HA -0.022 4.329 4.350 0.001 0.000 0.260 97 T C 1.235 175.657 174.700 -0.462 0.000 1.051 97 T CA 1.090 63.022 62.100 -0.281 0.000 1.141 97 T CB -0.453 68.200 68.868 -0.358 0.000 0.879 97 T HN 0.211 nan 8.240 nan 0.000 0.459 98 W N 1.378 122.627 121.300 -0.084 0.000 2.683 98 W HA 0.296 4.957 4.660 0.001 0.000 0.267 98 W C 2.042 178.523 176.519 -0.063 0.000 1.243 98 W CA -0.594 56.706 57.345 -0.074 0.000 1.380 98 W CB -0.450 28.969 29.460 -0.069 0.000 1.063 98 W HN 0.066 nan 8.180 nan 0.000 0.599 99 N N 1.110 119.826 118.700 0.025 0.000 2.094 99 N HA -0.154 4.587 4.740 0.001 0.000 0.191 99 N C -1.040 174.498 175.510 0.047 0.000 1.023 99 N CA 1.595 54.600 53.050 -0.074 0.000 0.857 99 N CB -1.920 36.455 38.487 -0.187 0.000 1.013 99 N HN 0.134 nan 8.380 nan 0.000 0.426 100 P HA 0.104 nan 4.420 nan 0.000 0.253 100 P C 0.508 177.850 177.300 0.071 0.000 1.260 100 P CA 0.633 63.750 63.100 0.027 0.000 0.800 100 P CB -0.324 31.364 31.700 -0.019 0.000 1.162 101 I N -3.831 116.818 120.570 0.132 0.000 3.817 101 I HA 0.380 4.551 4.170 0.001 0.000 0.322 101 I C -0.356 175.989 176.117 0.379 0.000 1.512 101 I CA -0.592 60.837 61.300 0.213 0.000 1.066 101 I CB 0.365 38.472 38.000 0.179 0.000 1.336 101 I HN -0.196 nan 8.210 nan 0.000 0.539 102 S N 0.335 116.252 115.700 0.362 0.000 2.625 102 S HA 0.698 5.168 4.470 0.001 0.000 0.271 102 S C -1.191 173.626 174.600 0.362 0.000 1.161 102 S CA -0.773 57.687 58.200 0.433 0.000 0.820 102 S CB 2.392 65.929 63.200 0.561 0.000 1.137 102 S HN 0.070 nan 8.310 nan 0.000 0.470 103 I N 1.672 122.426 120.570 0.307 0.000 2.362 103 I HA 0.534 4.705 4.170 0.001 0.000 0.289 103 I C 0.689 176.817 176.117 0.019 0.000 0.994 103 I CA -0.276 61.138 61.300 0.190 0.000 1.158 103 I CB 0.867 39.040 38.000 0.288 0.000 1.315 103 I HN 1.014 nan 8.210 nan 0.000 0.451 104 G N 7.666 116.220 108.800 -0.410 0.000 2.335 104 G HA2 0.642 4.603 3.960 0.001 0.000 0.314 104 G HA3 0.642 4.603 3.960 0.001 0.000 0.314 104 G C -0.484 174.299 174.900 -0.194 0.000 1.129 104 G CA -0.380 44.292 45.100 -0.715 0.000 0.912 104 G HN 0.609 nan 8.290 nan 0.000 0.443 105 I N 0.074 120.636 120.570 -0.013 0.000 2.433 105 I HA 0.770 4.941 4.170 0.001 0.000 0.292 105 I C -0.375 175.741 176.117 -0.001 0.000 1.001 105 I CA -0.802 60.521 61.300 0.039 0.000 1.119 105 I CB 2.551 40.600 38.000 0.081 0.000 1.289 105 I HN 0.291 nan 8.210 nan 0.000 0.438 106 S N 5.674 121.274 115.700 -0.167 0.000 2.473 106 S HA 0.615 5.086 4.470 0.001 0.000 0.307 106 S C -0.867 173.663 174.600 -0.116 0.000 1.094 106 S CA -0.511 57.530 58.200 -0.266 0.000 1.070 106 S CB 0.636 63.159 63.200 -1.128 0.000 1.019 106 S HN 0.499 nan 8.310 nan 0.000 0.480 107 F N 4.328 124.224 119.950 -0.090 0.000 2.445 107 F HA 0.333 4.861 4.527 0.001 0.000 0.359 107 F C 0.936 176.790 175.800 0.089 0.000 1.101 107 F CA -0.498 57.479 58.000 -0.038 0.000 1.177 107 F CB 0.854 39.727 39.000 -0.212 0.000 1.110 107 F HN 0.355 nan 8.300 nan 0.000 0.522 108 M N 4.620 124.323 119.600 0.172 0.000 2.429 108 M HA 0.376 4.857 4.480 0.001 0.000 0.334 108 M C 0.553 177.007 176.300 0.257 0.000 1.560 108 M CA 0.280 55.651 55.300 0.118 0.000 1.291 108 M CB -0.435 32.144 32.600 -0.035 0.000 1.754 108 M HN 0.869 nan 8.290 nan 0.000 0.456 109 G N 2.295 111.199 108.800 0.173 0.000 2.350 109 G HA2 -0.008 3.952 3.960 0.001 0.000 0.276 109 G HA3 -0.008 3.952 3.960 0.001 0.000 0.276 109 G C -2.003 172.687 174.900 -0.348 0.000 1.313 109 G CA -0.863 44.191 45.100 -0.077 0.000 0.903 109 G HN 0.564 nan 8.290 nan 0.000 0.490 110 N N -0.212 118.089 118.700 -0.665 0.000 2.504 110 N HA 0.439 5.180 4.740 0.001 0.000 0.280 110 N C -1.246 173.930 175.510 -0.556 0.000 1.052 110 N CA -0.436 52.303 53.050 -0.518 0.000 0.887 110 N CB 1.338 39.632 38.487 -0.321 0.000 1.323 110 N HN 0.469 nan 8.380 nan 0.000 0.509 111 Y N 2.812 123.291 120.300 0.297 0.000 2.801 111 Y HA 0.261 4.811 4.550 0.001 0.000 0.318 111 Y C 1.771 177.730 175.900 0.097 0.000 1.073 111 Y CA -0.464 57.728 58.100 0.155 0.000 1.360 111 Y CB 0.401 38.908 38.460 0.079 0.000 1.220 111 Y HN 0.415 nan 8.280 nan 0.000 0.536 112 M N 0.710 120.391 119.600 0.136 0.000 2.132 112 M HA -0.117 4.363 4.480 0.001 0.000 0.263 112 M C 0.329 176.659 176.300 0.050 0.000 1.065 112 M CA 1.559 56.907 55.300 0.081 0.000 1.122 112 M CB -0.676 31.963 32.600 0.066 0.000 1.365 112 M HN 0.558 nan 8.290 nan 0.000 0.411 113 N N 0.066 118.788 118.700 0.036 0.000 2.517 113 N HA 0.258 4.999 4.740 0.001 0.000 0.285 113 N C -0.368 175.161 175.510 0.032 0.000 1.528 113 N CA -0.521 52.545 53.050 0.027 0.000 0.892 113 N CB 0.575 39.069 38.487 0.012 0.000 1.356 113 N HN 0.241 nan 8.380 nan 0.000 0.495 114 R N -0.989 119.547 120.500 0.060 0.000 2.664 114 R HA 0.519 4.860 4.340 0.001 0.000 0.260 114 R C -1.926 174.488 176.300 0.190 0.000 1.062 114 R CA -0.948 55.200 56.100 0.081 0.000 0.902 114 R CB 0.747 31.071 30.300 0.040 0.000 1.258 114 R HN -0.047 nan 8.270 nan 0.000 0.465 115 V N -0.737 119.286 119.914 0.182 0.000 2.732 115 V HA 0.701 4.822 4.120 0.001 0.000 0.310 115 V C -2.482 173.766 176.094 0.256 0.000 1.053 115 V CA -2.571 59.848 62.300 0.199 0.000 0.957 115 V CB 1.154 33.022 31.823 0.073 0.000 1.018 115 V HN 0.701 nan 8.190 nan 0.000 0.452 116 P HA 0.298 nan 4.420 nan 0.000 0.272 116 P C -2.637 174.747 177.300 0.139 0.000 1.223 116 P CA -1.044 62.142 63.100 0.143 0.000 0.784 116 P CB -0.202 31.458 31.700 -0.066 0.000 0.923 117 P HA 0.121 nan 4.420 nan 0.000 0.275 117 P C -2.116 175.243 177.300 0.098 0.000 1.227 117 P CA -1.546 61.612 63.100 0.097 0.000 0.781 117 P CB 0.078 31.824 31.700 0.076 0.000 0.906 118 P HA -0.231 nan 4.420 nan 0.000 0.220 118 P C 1.525 178.866 177.300 0.068 0.000 1.155 118 P CA 2.114 65.256 63.100 0.070 0.000 0.880 118 P CB -0.232 31.496 31.700 0.046 0.000 0.790 119 R N -1.014 119.520 120.500 0.056 0.000 2.189 119 R HA 0.113 4.454 4.340 0.001 0.000 0.218 119 R C 2.048 178.377 176.300 0.048 0.000 1.074 119 R CA 1.313 57.437 56.100 0.040 0.000 0.991 119 R CB -1.126 29.191 30.300 0.028 0.000 0.883 119 R HN 0.079 nan 8.270 nan 0.000 0.457 120 A N 2.001 124.876 122.820 0.092 0.000 1.929 120 A HA 0.050 4.371 4.320 0.001 0.000 0.216 120 A C 2.230 179.911 177.584 0.161 0.000 1.176 120 A CA 0.719 52.819 52.037 0.105 0.000 0.628 120 A CB -0.287 18.838 19.000 0.209 0.000 0.816 120 A HN 0.256 nan 8.150 nan 0.000 0.444 121 L N -1.314 120.054 121.223 0.242 0.000 2.109 121 L HA -0.079 4.261 4.340 0.001 0.000 0.207 121 L C 2.789 179.726 176.870 0.112 0.000 1.086 121 L CA 0.945 55.964 54.840 0.299 0.000 0.760 121 L CB -0.499 41.722 42.059 0.270 0.000 0.910 121 L HN 0.315 nan 8.230 nan 0.000 0.437 122 R N 0.301 120.829 120.500 0.046 0.000 2.075 122 R HA -0.100 4.241 4.340 0.001 0.000 0.232 122 R C 2.501 178.775 176.300 -0.045 0.000 1.126 122 R CA 1.303 57.393 56.100 -0.017 0.000 0.963 122 R CB -0.455 29.837 30.300 -0.013 0.000 0.858 122 R HN 0.332 nan 8.270 nan 0.000 0.435 123 A N 1.239 124.033 122.820 -0.043 0.000 1.917 123 A HA -0.192 4.129 4.320 0.001 0.000 0.219 123 A C 2.338 179.851 177.584 -0.118 0.000 1.182 123 A CA 1.957 53.941 52.037 -0.088 0.000 0.633 123 A CB -0.616 18.321 19.000 -0.104 0.000 0.819 123 A HN 0.431 nan 8.150 nan 0.000 0.448 124 A N -1.175 121.586 122.820 -0.099 0.000 1.872 124 A HA -0.151 4.169 4.320 0.001 0.000 0.214 124 A C 2.137 179.674 177.584 -0.078 0.000 1.187 124 A CA 1.599 53.592 52.037 -0.073 0.000 0.614 124 A CB -0.543 18.520 19.000 0.105 0.000 0.826 124 A HN 0.610 nan 8.150 nan 0.000 0.442 125 Q N -0.820 118.887 119.800 -0.154 0.000 2.119 125 Q HA -0.185 4.155 4.340 0.001 0.000 0.201 125 Q C 2.067 177.982 176.000 -0.141 0.000 0.972 125 Q CA 1.517 57.166 55.803 -0.256 0.000 0.847 125 Q CB -0.206 28.291 28.738 -0.402 0.000 0.903 125 Q HN 0.757 nan 8.270 nan 0.000 0.433 126 N N 0.374 119.007 118.700 -0.111 0.000 2.084 126 N HA -0.191 4.550 4.740 0.001 0.000 0.190 126 N C 1.587 177.051 175.510 -0.076 0.000 1.030 126 N CA 0.824 53.824 53.050 -0.084 0.000 0.849 126 N CB -0.147 38.294 38.487 -0.076 0.000 1.012 126 N HN 0.167 nan 8.380 nan 0.000 0.423 127 L N 0.435 121.601 121.223 -0.095 0.000 2.042 127 L HA -0.074 4.267 4.340 0.001 0.000 0.210 127 L C 1.796 178.672 176.870 0.010 0.000 1.076 127 L CA 1.543 56.326 54.840 -0.094 0.000 0.749 127 L CB -0.453 41.467 42.059 -0.232 0.000 0.893 127 L HN 0.295 nan 8.230 nan 0.000 0.432 128 L N -0.822 120.383 121.223 -0.030 0.000 2.109 128 L HA -0.093 4.248 4.340 0.001 0.000 0.207 128 L C 2.713 179.513 176.870 -0.116 0.000 1.086 128 L CA 0.957 55.755 54.840 -0.070 0.000 0.760 128 L CB -1.026 40.983 42.059 -0.083 0.000 0.910 128 L HN 0.364 nan 8.230 nan 0.000 0.437 129 A N -0.709 122.073 122.820 -0.063 0.000 1.933 129 A HA -0.273 4.048 4.320 0.001 0.000 0.218 129 A C 2.500 180.026 177.584 -0.097 0.000 1.175 129 A CA 1.797 53.803 52.037 -0.052 0.000 0.628 129 A CB -1.225 17.752 19.000 -0.039 0.000 0.814 129 A HN 0.555 nan 8.150 nan 0.000 0.444 130 c N -0.732 117.815 118.600 -0.089 0.000 2.388 130 c HA -0.067 4.503 4.570 0.001 0.000 0.277 130 c C 3.032 176.952 174.090 -0.284 0.000 1.210 130 c CA 1.444 57.711 56.329 -0.102 0.000 1.743 130 c CB -1.563 40.958 42.510 0.018 0.000 2.047 130 c HN 0.649 nan 8.230 nan 0.000 0.458 131 G N -0.350 108.186 108.800 -0.439 0.000 2.505 131 G HA2 -0.226 3.735 3.960 0.001 0.000 0.220 131 G HA3 -0.226 3.735 3.960 0.001 0.000 0.220 131 G C 1.672 176.190 174.900 -0.638 0.000 1.145 131 G CA 1.563 46.013 45.100 -1.083 0.000 0.761 131 G HN 0.494 nan 8.290 nan 0.000 0.571 132 V N 1.321 121.018 119.914 -0.361 0.000 2.379 132 V HA -0.051 4.070 4.120 0.001 0.000 0.245 132 V C 3.305 179.295 176.094 -0.174 0.000 1.044 132 V CA 1.859 64.036 62.300 -0.205 0.000 1.036 132 V CB -0.802 30.984 31.823 -0.060 0.000 0.664 132 V HN 0.489 nan 8.190 nan 0.000 0.453 133 A N -0.168 122.553 122.820 -0.165 0.000 1.940 133 A HA -0.158 4.163 4.320 0.001 0.000 0.219 133 A C 2.133 179.625 177.584 -0.153 0.000 1.176 133 A CA 1.738 53.699 52.037 -0.126 0.000 0.631 133 A CB -0.526 18.412 19.000 -0.105 0.000 0.814 133 A HN 0.533 nan 8.150 nan 0.000 0.446 134 L N -1.470 119.608 121.223 -0.241 0.000 2.492 134 L HA 0.147 4.487 4.340 0.001 0.000 0.223 134 L C 1.735 178.468 176.870 -0.228 0.000 1.132 134 L CA 0.543 55.231 54.840 -0.253 0.000 0.850 134 L CB -0.291 41.530 42.059 -0.396 0.000 0.966 134 L HN 0.593 nan 8.230 nan 0.000 0.454 135 G N -0.367 108.300 108.800 -0.222 0.000 2.143 135 G HA2 -0.330 3.630 3.960 0.001 0.000 0.248 135 G HA3 -0.330 3.630 3.960 0.001 0.000 0.248 135 G C 0.916 175.702 174.900 -0.191 0.000 0.991 135 G CA 0.451 45.455 45.100 -0.161 0.000 0.689 135 G HN 0.441 nan 8.290 nan 0.000 0.522 136 A N -1.056 121.562 122.820 -0.337 0.000 2.030 136 A HA 0.679 5.000 4.320 0.001 0.000 0.215 136 A C 1.175 178.619 177.584 -0.234 0.000 1.164 136 A CA 1.118 52.950 52.037 -0.341 0.000 0.697 136 A CB 0.182 18.719 19.000 -0.771 0.000 0.827 136 A HN 0.688 nan 8.150 nan 0.000 0.457 137 L N -0.540 120.510 121.223 -0.288 0.000 2.323 137 L HA 0.455 4.796 4.340 0.001 0.000 0.265 137 L C -0.071 176.752 176.870 -0.077 0.000 1.012 137 L CA -1.044 53.686 54.840 -0.183 0.000 0.820 137 L CB 1.685 43.526 42.059 -0.364 0.000 1.334 137 L HN 0.159 nan 8.230 nan 0.000 0.427 138 R N -0.066 120.446 120.500 0.020 0.000 2.539 138 R HA 0.131 4.472 4.340 0.001 0.000 0.275 138 R C 1.205 177.587 176.300 0.138 0.000 1.077 138 R CA 0.048 56.180 56.100 0.054 0.000 1.097 138 R CB 1.155 31.479 30.300 0.041 0.000 1.018 138 R HN 0.822 nan 8.270 nan 0.000 0.483 139 S N 1.442 117.195 115.700 0.089 0.000 2.383 139 S HA -0.203 4.268 4.470 0.001 0.000 0.229 139 S C 1.017 175.713 174.600 0.160 0.000 1.030 139 S CA 1.435 59.706 58.200 0.117 0.000 1.002 139 S CB -0.344 62.895 63.200 0.065 0.000 0.829 139 S HN 0.790 nan 8.310 nan 0.000 0.467 140 N N 1.658 120.423 118.700 0.108 0.000 2.994 140 N HA 0.154 4.895 4.740 0.001 0.000 0.306 140 N C -0.296 175.256 175.510 0.070 0.000 1.348 140 N CA -0.984 52.118 53.050 0.088 0.000 1.109 140 N CB -1.080 37.426 38.487 0.032 0.000 1.415 140 N HN 0.695 nan 8.380 nan 0.000 0.529 141 Y N -0.783 119.560 120.300 0.071 0.000 2.296 141 Y HA 0.533 5.084 4.550 0.002 0.000 0.343 141 Y C -0.078 175.896 175.900 0.123 0.000 1.292 141 Y CA -0.989 57.103 58.100 -0.013 0.000 1.490 141 Y CB 0.609 39.023 38.460 -0.077 0.000 1.359 141 Y HN 0.067 nan 8.280 nan 0.000 0.599 142 E N 0.720 121.057 120.200 0.229 0.000 2.222 142 E HA 0.545 4.896 4.350 0.001 0.000 0.267 142 E C -1.485 175.357 176.600 0.404 0.000 0.884 142 E CA -1.127 55.422 56.400 0.248 0.000 0.764 142 E CB 2.642 32.496 29.700 0.256 0.000 1.169 142 E HN 0.507 nan 8.360 nan 0.000 0.413 143 V N 3.453 123.569 119.914 0.338 0.000 2.532 143 V HA 0.380 4.501 4.120 0.001 0.000 0.295 143 V C -0.072 176.096 176.094 0.124 0.000 1.041 143 V CA -0.535 61.986 62.300 0.369 0.000 0.926 143 V CB 1.394 33.546 31.823 0.548 0.000 0.992 143 V HN 0.531 nan 8.190 nan 0.000 0.457 144 K N 2.141 122.619 120.400 0.130 0.000 2.435 144 K HA 0.590 4.911 4.320 0.001 0.000 0.251 144 K C -0.059 176.634 176.600 0.155 0.000 0.954 144 K CA -0.503 55.780 56.287 -0.005 0.000 0.820 144 K CB 2.449 34.839 32.500 -0.184 0.000 1.292 144 K HN 0.828 nan 8.250 nan 0.000 0.436 145 G N -0.306 108.650 108.800 0.260 0.000 2.400 145 G HA2 0.105 4.066 3.960 0.001 0.000 0.301 145 G HA3 0.105 4.066 3.960 0.001 0.000 0.301 145 G C 0.704 175.697 174.900 0.156 0.000 1.154 145 G CA -0.163 45.117 45.100 0.300 0.000 0.852 145 G HN 0.853 nan 8.290 nan 0.000 0.511 146 H N 1.491 120.574 119.070 0.022 0.000 2.353 146 H HA -0.196 4.361 4.556 0.001 0.000 0.298 146 H C 2.501 177.780 175.328 -0.081 0.000 1.103 146 H CA 1.677 57.721 56.048 -0.006 0.000 1.293 146 H CB 0.292 30.085 29.762 0.050 0.000 1.372 146 H HN 0.593 nan 8.280 nan 0.000 0.501 147 R N 0.224 120.662 120.500 -0.104 0.000 2.357 147 R HA -0.059 4.281 4.340 0.001 0.000 0.202 147 R C 0.464 176.658 176.300 -0.178 0.000 1.047 147 R CA 1.377 57.329 56.100 -0.247 0.000 1.034 147 R CB 0.112 30.172 30.300 -0.399 0.000 0.875 147 R HN 0.325 nan 8.270 nan 0.000 0.473 148 D N 0.620 120.963 120.400 -0.095 0.000 2.354 148 D HA -0.013 4.628 4.640 0.001 0.000 0.209 148 D C 1.467 177.673 176.300 -0.157 0.000 1.015 148 D CA 0.831 54.787 54.000 -0.074 0.000 0.867 148 D CB 1.092 41.887 40.800 -0.007 0.000 0.933 148 D HN 0.319 nan 8.370 nan 0.000 0.520 149 V N -3.658 116.132 119.914 -0.207 0.000 3.411 149 V HA 0.317 4.438 4.120 0.001 0.000 0.287 149 V C 0.104 176.162 176.094 -0.060 0.000 1.543 149 V CA -0.202 61.939 62.300 -0.266 0.000 1.028 149 V CB 0.842 32.102 31.823 -0.940 0.000 0.840 149 V HN -0.221 nan 8.190 nan 0.000 0.435 150 Q N 1.301 121.073 119.800 -0.047 0.000 2.456 150 Q HA 0.562 4.903 4.340 0.001 0.000 0.283 150 Q C -3.164 172.768 176.000 -0.113 0.000 1.084 150 Q CA -1.618 54.168 55.803 -0.028 0.000 0.801 150 Q CB 2.735 31.482 28.738 0.014 0.000 1.434 150 Q HN 0.195 nan 8.270 nan 0.000 0.419 151 P HA 0.312 nan 4.420 nan 0.000 0.291 151 P C -0.719 176.490 177.300 -0.151 0.000 1.340 151 P CA -0.076 62.963 63.100 -0.102 0.000 0.799 151 P CB 0.966 32.636 31.700 -0.051 0.000 0.917 152 T N 1.865 116.296 114.554 -0.206 0.000 2.770 152 T HA 0.212 4.563 4.350 0.001 0.000 0.323 152 T C 0.379 174.948 174.700 -0.219 0.000 1.683 152 T CA -0.551 61.417 62.100 -0.220 0.000 1.024 152 T CB 0.370 69.000 68.868 -0.397 0.000 1.557 152 T HN 0.067 nan 8.240 nan 0.000 0.494 153 L N 1.602 122.734 121.223 -0.152 0.000 2.418 153 L HA 0.244 4.585 4.340 0.001 0.000 0.218 153 L C 1.629 178.347 176.870 -0.254 0.000 1.125 153 L CA 0.236 54.978 54.840 -0.162 0.000 0.835 153 L CB -0.022 41.997 42.059 -0.067 0.000 0.953 153 L HN 0.661 nan 8.230 nan 0.000 0.454 154 S N 1.565 117.119 115.700 -0.243 0.000 2.558 154 S HA 0.044 4.514 4.470 0.001 0.000 0.288 154 S C -1.716 172.732 174.600 -0.254 0.000 1.318 154 S CA -0.892 57.112 58.200 -0.327 0.000 1.056 154 S CB 0.555 63.823 63.200 0.114 0.000 0.853 154 S HN 0.043 nan 8.310 nan 0.000 0.505 155 P HA 0.282 nan 4.420 nan 0.000 0.236 155 P C 0.283 177.257 177.300 -0.544 0.000 1.749 155 P CA 0.129 62.986 63.100 -0.405 0.000 0.994 155 P CB -0.755 30.880 31.700 -0.108 0.000 1.599 156 G N 1.292 109.754 108.800 -0.564 0.000 2.777 156 G HA2 -0.195 3.766 3.960 0.001 0.000 0.686 156 G HA3 -0.195 3.766 3.960 0.001 0.000 0.686 156 G C 0.119 174.988 174.900 -0.053 0.000 1.177 156 G CA -0.471 44.521 45.100 -0.181 0.000 0.775 156 G HN 0.050 nan 8.290 nan 0.000 0.613 157 D N 0.720 121.112 120.400 -0.013 0.000 2.133 157 D HA -0.156 4.485 4.640 0.001 0.000 0.192 157 D C 2.622 178.944 176.300 0.037 0.000 1.001 157 D CA 1.874 55.886 54.000 0.021 0.000 0.844 157 D CB 0.083 40.891 40.800 0.013 0.000 0.944 157 D HN 0.468 nan 8.370 nan 0.000 0.447 158 R N -0.038 120.481 120.500 0.032 0.000 2.061 158 R HA -0.058 4.282 4.340 0.001 0.000 0.230 158 R C 2.294 178.556 176.300 -0.063 0.000 1.140 158 R CA 0.465 56.569 56.100 0.007 0.000 0.940 158 R CB -1.376 28.956 30.300 0.054 0.000 0.839 158 R HN 0.244 nan 8.270 nan 0.000 0.429 159 L N 0.598 121.771 121.223 -0.084 0.000 2.012 159 L HA -0.202 4.139 4.340 0.001 0.000 0.210 159 L C 2.324 179.029 176.870 -0.275 0.000 1.073 159 L CA 1.649 56.328 54.840 -0.270 0.000 0.748 159 L CB -1.095 40.726 42.059 -0.397 0.000 0.891 159 L HN 0.142 nan 8.230 nan 0.000 0.431 160 Y N 0.703 120.831 120.300 -0.286 0.000 2.151 160 Y HA -0.313 4.238 4.550 0.001 0.000 0.284 160 Y C 2.674 178.372 175.900 -0.337 0.000 1.166 160 Y CA 2.340 60.266 58.100 -0.290 0.000 1.163 160 Y CB -0.354 37.987 38.460 -0.198 0.000 0.974 160 Y HN 0.479 nan 8.280 nan 0.000 0.511 161 E N -0.164 119.881 120.200 -0.259 0.000 2.051 161 E HA -0.211 4.139 4.350 0.001 0.000 0.192 161 E C 2.202 178.574 176.600 -0.381 0.000 0.991 161 E CA 1.724 57.936 56.400 -0.313 0.000 0.799 161 E CB -0.309 29.305 29.700 -0.144 0.000 0.748 161 E HN 0.596 nan 8.360 nan 0.000 0.449 162 I N 1.584 121.952 120.570 -0.336 0.000 2.113 162 I HA -0.276 3.895 4.170 0.001 0.000 0.238 162 I C 2.718 178.473 176.117 -0.602 0.000 1.070 162 I CA 1.230 62.340 61.300 -0.316 0.000 1.332 162 I CB -0.547 37.324 38.000 -0.216 0.000 1.044 162 I HN 0.298 nan 8.210 nan 0.000 0.402 163 I N -0.719 119.266 120.570 -0.976 0.000 2.567 163 I HA -0.281 3.889 4.170 0.001 0.000 0.257 163 I C 2.123 177.551 176.117 -1.148 0.000 1.184 163 I CA 1.479 61.782 61.300 -1.661 0.000 1.451 163 I CB -0.602 36.580 38.000 -1.364 0.000 1.089 163 I HN 0.336 nan 8.210 nan 0.000 0.441 164 Q N 1.179 120.311 119.800 -1.114 0.000 2.437 164 Q HA -0.114 4.226 4.340 0.001 0.000 0.210 164 Q C 1.848 177.471 176.000 -0.628 0.000 0.972 164 Q CA 1.821 56.813 55.803 -1.353 0.000 0.903 164 Q CB -0.101 27.936 28.738 -1.168 0.000 0.967 164 Q HN 0.814 nan 8.270 nan 0.000 0.486 165 T N -3.658 110.693 114.554 -0.339 0.000 3.086 165 T HA 0.033 4.384 4.350 0.001 0.000 0.250 165 T C 0.033 174.859 174.700 0.210 0.000 1.074 165 T CA -0.569 61.506 62.100 -0.042 0.000 0.988 165 T CB 0.041 68.912 68.868 0.006 0.000 0.988 165 T HN 0.056 nan 8.240 nan 0.000 0.530 166 W N 2.294 123.570 121.300 -0.040 0.000 2.190 166 W HA 0.519 5.180 4.660 0.001 0.000 0.330 166 W C 1.890 178.448 176.519 0.065 0.000 1.299 166 W CA -1.515 55.861 57.345 0.051 0.000 1.215 166 W CB 0.677 30.211 29.460 0.124 0.000 1.147 166 W HN 0.146 nan 8.180 nan 0.000 0.563 167 S N 1.597 117.423 115.700 0.209 0.000 2.392 167 S HA -0.274 4.196 4.470 0.001 0.000 0.232 167 S C 1.138 175.667 174.600 -0.118 0.000 1.041 167 S CA 1.820 60.019 58.200 -0.003 0.000 1.026 167 S CB -0.285 62.853 63.200 -0.103 0.000 0.845 167 S HN 0.514 nan 8.310 nan 0.000 0.465 168 H N -1.231 117.880 119.070 0.069 0.000 2.519 168 H HA 0.320 4.877 4.556 0.001 0.000 0.289 168 H C -0.375 175.026 175.328 0.121 0.000 1.040 168 H CA -0.301 55.719 56.048 -0.047 0.000 1.165 168 H CB -0.146 29.357 29.762 -0.433 0.000 1.462 168 H HN 0.456 nan 8.280 nan 0.000 0.555 169 Y N 1.568 121.975 120.300 0.178 0.000 2.336 169 Y HA 0.342 4.893 4.550 0.001 0.000 0.331 169 Y C 0.102 176.051 175.900 0.082 0.000 1.211 169 Y CA -0.493 57.685 58.100 0.131 0.000 1.346 169 Y CB 0.469 38.961 38.460 0.053 0.000 1.271 169 Y HN 0.066 nan 8.280 nan 0.000 0.538 170 R N 4.154 124.241 120.500 -0.689 0.000 2.792 170 R HA 0.557 4.898 4.340 0.001 0.000 0.285 170 R C -1.317 174.656 176.300 -0.544 0.000 1.207 170 R CA -0.256 55.613 56.100 -0.386 0.000 1.091 170 R CB 0.467 30.714 30.300 -0.089 0.000 1.263 170 R HN 0.875 nan 8.270 nan 0.000 0.403 171 A N 0.000 122.578 122.820 -0.404 0.000 2.254 171 A HA 0.000 4.321 4.320 0.001 0.000 0.244 171 A CA 0.000 51.920 52.037 -0.195 0.000 0.836 171 A CB 0.000 19.035 19.000 0.058 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486