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 3cor_1_B 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 0.000 176.625 176.600 0.041 0.000 1.382 1 E CA 0.000 56.416 56.400 0.026 0.000 0.976 1 E CB 0.000 29.712 29.700 0.019 0.000 0.812 2 D N 3.883 124.316 120.400 0.054 0.000 3.018 2 D HA 0.384 5.024 4.640 0.000 0.000 0.331 2 D C -2.309 174.034 176.300 0.071 0.000 1.334 2 D CA -1.348 52.704 54.000 0.086 0.000 0.900 2 D CB 0.564 41.444 40.800 0.133 0.000 1.059 2 D HN 0.115 nan 8.370 nan 0.000 0.498 3 P HA -0.152 nan 4.420 nan 0.000 0.242 3 P C -2.385 174.914 177.300 -0.001 0.000 1.210 3 P CA -0.268 62.839 63.100 0.012 0.000 0.900 3 P CB -0.308 31.395 31.700 0.005 0.000 0.551 4 P HA -0.080 nan 4.420 nan 0.000 0.266 4 P C 0.637 177.922 177.300 -0.025 0.000 1.126 4 P CA 2.224 65.314 63.100 -0.016 0.000 0.751 4 P CB -0.221 31.466 31.700 -0.021 0.000 0.719 5 A N 1.448 124.256 122.820 -0.020 0.000 2.826 5 A HA -0.247 4.073 4.320 0.000 0.000 0.274 5 A C 0.617 178.186 177.584 -0.026 0.000 1.443 5 A CA 0.965 52.987 52.037 -0.026 0.000 0.833 5 A CB -2.231 16.748 19.000 -0.035 0.000 1.023 5 A HN 0.627 nan 8.150 nan 0.000 0.600 6 c N 1.073 119.668 118.600 -0.008 0.000 2.145 6 c HA 0.465 5.035 4.570 0.000 0.000 0.374 6 c C 1.938 176.032 174.090 0.005 0.000 1.035 6 c CA -0.017 56.320 56.329 0.013 0.000 1.431 6 c CB -1.198 41.350 42.510 0.063 0.000 1.789 6 c HN 1.462 nan 8.230 nan 0.000 0.483 7 G N 3.123 111.911 108.800 -0.021 0.000 3.260 7 G HA2 -0.104 3.856 3.960 0.000 0.000 0.208 7 G HA3 -0.104 3.856 3.960 0.000 0.000 0.208 7 G C 0.597 175.470 174.900 -0.045 0.000 0.939 7 G CA 1.373 46.450 45.100 -0.039 0.000 1.376 7 G HN 1.230 nan 8.290 nan 0.000 0.585 8 S N -1.702 113.980 115.700 -0.030 0.000 3.644 8 S HA -0.154 4.316 4.470 0.000 0.000 0.584 8 S C 0.078 174.641 174.600 -0.062 0.000 0.658 8 S CA 0.057 58.233 58.200 -0.040 0.000 1.414 8 S CB -1.063 62.108 63.200 -0.047 0.000 0.901 8 S HN 0.496 nan 8.310 nan 0.000 0.867 9 I N 4.783 125.333 120.570 -0.035 0.000 2.404 9 I HA 0.395 4.565 4.170 0.000 0.000 0.293 9 I C 0.621 176.714 176.117 -0.040 0.000 0.992 9 I CA -0.800 60.478 61.300 -0.037 0.000 1.149 9 I CB 1.676 39.712 38.000 0.060 0.000 1.315 9 I HN 0.280 nan 8.210 nan 0.000 0.446 10 V N 8.605 128.441 119.914 -0.130 0.000 2.439 10 V HA 0.155 4.275 4.120 0.000 0.000 0.271 10 V C -1.857 174.298 176.094 0.103 0.000 1.040 10 V CA -1.145 61.098 62.300 -0.094 0.000 1.002 10 V CB 0.457 32.068 31.823 -0.353 0.000 1.000 10 V HN 0.604 nan 8.190 nan 0.000 0.477 11 P HA 0.197 nan 4.420 nan 0.000 0.271 11 P C 0.792 178.118 177.300 0.043 0.000 1.244 11 P CA -0.247 62.901 63.100 0.080 0.000 0.793 11 P CB 0.790 32.502 31.700 0.021 0.000 0.984 12 R N 0.897 121.326 120.500 -0.118 0.000 2.070 12 R HA -0.167 4.173 4.340 0.000 0.000 0.232 12 R C 2.451 178.408 176.300 -0.572 0.000 1.138 12 R CA 1.826 57.595 56.100 -0.552 0.000 0.936 12 R CB -0.641 29.430 30.300 -0.381 0.000 0.839 12 R HN 0.556 nan 8.270 nan 0.000 0.429 13 R N 1.010 121.342 120.500 -0.280 0.000 2.140 13 R HA -0.243 4.097 4.340 0.000 0.000 0.250 13 R C 1.923 178.141 176.300 -0.137 0.000 1.150 13 R CA 2.157 58.144 56.100 -0.188 0.000 0.966 13 R CB -0.597 29.644 30.300 -0.099 0.000 0.869 13 R HN 0.387 nan 8.270 nan 0.000 0.445 14 E N 1.095 121.251 120.200 -0.073 0.000 2.150 14 E HA -0.129 4.221 4.350 0.000 0.000 0.193 14 E C 1.287 177.972 176.600 0.142 0.000 0.985 14 E CA 1.146 57.569 56.400 0.039 0.000 0.814 14 E CB -0.045 29.703 29.700 0.079 0.000 0.752 14 E HN 0.720 nan 8.360 nan 0.000 0.466 15 W N 0.495 121.846 121.300 0.086 0.000 3.325 15 W HA 0.307 4.967 4.660 -0.000 0.000 0.370 15 W C -0.678 175.883 176.519 0.069 0.000 1.169 15 W CA -0.405 57.011 57.345 0.118 0.000 1.874 15 W CB -0.265 29.334 29.460 0.231 0.000 1.076 15 W HN -0.094 nan 8.180 nan 0.000 0.684 16 R N 0.543 121.015 120.500 -0.047 0.000 3.333 16 R HA -0.187 4.153 4.340 0.000 0.000 0.256 16 R C 0.448 176.631 176.300 -0.196 0.000 1.010 16 R CA 0.874 56.917 56.100 -0.096 0.000 0.680 16 R CB -2.272 28.041 30.300 0.022 0.000 1.102 16 R HN 0.297 nan 8.270 nan 0.000 0.440 17 A N 0.811 123.281 122.820 -0.583 0.000 2.332 17 A HA 0.546 4.866 4.320 0.000 0.000 0.258 17 A C 0.937 178.339 177.584 -0.303 0.000 1.087 17 A CA -0.404 51.234 52.037 -0.665 0.000 0.802 17 A CB 0.452 18.582 19.000 -1.450 0.000 1.042 17 A HN 0.316 nan 8.150 nan 0.000 0.489 18 L N 0.395 121.523 121.223 -0.159 0.000 2.468 18 L HA 0.504 4.845 4.340 0.000 0.000 0.254 18 L C 0.989 177.802 176.870 -0.095 0.000 1.171 18 L CA -0.561 54.228 54.840 -0.084 0.000 0.809 18 L CB 0.606 42.654 42.059 -0.018 0.000 1.155 18 L HN 0.769 nan 8.230 nan 0.000 0.473 19 A N 1.020 123.803 122.820 -0.061 0.000 2.409 19 A HA 0.294 4.614 4.320 0.000 0.000 0.262 19 A C 0.237 177.807 177.584 -0.022 0.000 1.113 19 A CA -0.105 51.901 52.037 -0.053 0.000 0.790 19 A CB 0.523 19.500 19.000 -0.039 0.000 1.046 19 A HN 0.632 nan 8.150 nan 0.000 0.496 20 S N 1.163 116.851 115.700 -0.020 0.000 2.572 20 S HA 0.134 4.604 4.470 0.000 0.000 0.279 20 S C 0.473 175.078 174.600 0.008 0.000 1.341 20 S CA 0.068 58.273 58.200 0.008 0.000 1.043 20 S CB 0.346 63.549 63.200 0.005 0.000 0.887 20 S HN 0.687 nan 8.310 nan 0.000 0.516 21 E N 1.976 122.189 120.200 0.022 0.000 2.869 21 E HA 0.232 4.582 4.350 0.000 0.000 0.207 21 E C -1.067 175.544 176.600 0.018 0.000 0.986 21 E CA -0.324 56.086 56.400 0.017 0.000 1.131 21 E CB 0.359 30.073 29.700 0.022 0.000 1.098 21 E HN 0.599 nan 8.360 nan 0.000 0.459 22 c N 0.308 118.916 118.600 0.015 0.000 2.369 22 c HA 0.359 4.929 4.570 0.000 0.000 0.358 22 c C 1.501 175.594 174.090 0.005 0.000 1.274 22 c CA -0.490 55.843 56.329 0.008 0.000 1.935 22 c CB 0.594 43.106 42.510 0.004 0.000 2.431 22 c HN 0.524 nan 8.230 nan 0.000 0.545 23 R N 0.478 120.979 120.500 0.003 0.000 2.307 23 R HA 0.102 4.442 4.340 0.000 0.000 0.200 23 R C 0.363 176.666 176.300 0.005 0.000 0.893 23 R CA 0.202 56.304 56.100 0.005 0.000 1.042 23 R CB 0.262 30.564 30.300 0.004 0.000 1.059 23 R HN 0.777 nan 8.270 nan 0.000 0.530 24 E N 1.508 121.708 120.200 0.001 0.000 2.257 24 E HA 0.062 4.412 4.350 0.000 0.000 0.278 24 E C -0.426 176.184 176.600 0.016 0.000 1.049 24 E CA -0.051 56.351 56.400 0.004 0.000 0.876 24 E CB 0.764 30.459 29.700 -0.008 0.000 1.035 24 E HN 0.032 nan 8.360 nan 0.000 0.419 25 R N 2.088 122.603 120.500 0.025 0.000 2.543 25 R HA 0.349 4.689 4.340 0.000 0.000 0.268 25 R C -0.516 175.816 176.300 0.052 0.000 1.067 25 R CA -0.942 55.181 56.100 0.039 0.000 1.142 25 R CB 0.654 30.977 30.300 0.038 0.000 1.110 25 R HN 0.301 nan 8.270 nan 0.000 0.549 26 L N 0.990 122.257 121.223 0.073 0.000 2.280 26 L HA 0.141 4.481 4.340 0.000 0.000 0.287 26 L C 0.200 177.124 176.870 0.090 0.000 1.023 26 L CA 0.027 54.924 54.840 0.095 0.000 0.819 26 L CB 1.472 43.609 42.059 0.131 0.000 1.212 26 L HN 0.615 nan 8.230 nan 0.000 0.420 27 T N 5.474 120.075 114.554 0.079 0.000 2.759 27 T HA 0.141 4.491 4.350 0.000 0.000 0.273 27 T C 0.585 175.332 174.700 0.079 0.000 0.938 27 T CA -0.118 62.023 62.100 0.067 0.000 1.197 27 T CB -0.418 68.484 68.868 0.057 0.000 0.887 27 T HN 0.572 nan 8.240 nan 0.000 0.540 28 R N 5.110 125.653 120.500 0.072 0.000 2.441 28 R HA 0.446 4.786 4.340 0.000 0.000 0.284 28 R C -1.998 174.331 176.300 0.048 0.000 1.070 28 R CA -1.442 54.699 56.100 0.068 0.000 1.047 28 R CB 0.437 30.769 30.300 0.054 0.000 1.016 28 R HN 0.576 nan 8.270 nan 0.000 0.477 29 P HA 0.212 nan 4.420 nan 0.000 0.290 29 P C -0.952 176.398 177.300 0.083 0.000 1.275 29 P CA -0.692 62.439 63.100 0.052 0.000 0.841 29 P CB 1.139 32.857 31.700 0.029 0.000 1.042 30 V N 3.036 123.018 119.914 0.113 0.000 2.583 30 V HA 0.257 4.377 4.120 0.000 0.000 0.287 30 V C 1.932 178.113 176.094 0.146 0.000 1.051 30 V CA -0.232 62.165 62.300 0.161 0.000 1.010 30 V CB 0.914 32.872 31.823 0.225 0.000 0.988 30 V HN 0.682 nan 8.190 nan 0.000 0.478 31 R N 3.477 124.053 120.500 0.128 0.000 2.087 31 R HA 0.110 4.450 4.340 0.000 0.000 0.216 31 R C -0.000 176.307 176.300 0.011 0.000 1.114 31 R CA 0.418 56.508 56.100 -0.017 0.000 1.002 31 R CB 0.043 30.196 30.300 -0.245 0.000 0.903 31 R HN 0.605 nan 8.270 nan 0.000 0.445 32 Y N -0.165 120.308 120.300 0.290 0.000 2.376 32 Y HA 0.525 5.075 4.550 0.000 0.000 0.325 32 Y C -0.546 175.527 175.900 0.288 0.000 1.199 32 Y CA -0.980 57.310 58.100 0.316 0.000 1.206 32 Y CB 2.100 40.801 38.460 0.401 0.000 1.229 32 Y HN -0.265 nan 8.280 nan 0.000 0.480 33 V N 3.124 123.307 119.914 0.448 0.000 2.532 33 V HA 0.287 4.407 4.120 0.000 0.000 0.294 33 V C -1.079 175.181 176.094 0.275 0.000 1.036 33 V CA -0.818 61.674 62.300 0.321 0.000 0.876 33 V CB 1.688 33.675 31.823 0.273 0.000 1.012 33 V HN 0.525 nan 8.190 nan 0.000 0.432 34 V N 6.217 126.257 119.914 0.209 0.000 2.439 34 V HA 0.477 4.597 4.120 0.000 0.000 0.282 34 V C 0.025 176.177 176.094 0.097 0.000 1.039 34 V CA -0.561 61.819 62.300 0.134 0.000 0.913 34 V CB 1.817 33.721 31.823 0.136 0.000 0.983 34 V HN 0.547 nan 8.190 nan 0.000 0.460 35 V N 5.061 125.034 119.914 0.099 0.000 2.427 35 V HA 0.670 4.790 4.120 0.000 0.000 0.286 35 V C 0.315 176.416 176.094 0.011 0.000 1.034 35 V CA -0.025 62.325 62.300 0.083 0.000 0.893 35 V CB 1.633 33.494 31.823 0.064 0.000 0.982 35 V HN 1.093 nan 8.190 nan 0.000 0.452 36 S N 3.282 118.975 115.700 -0.012 0.000 2.811 36 S HA 0.778 5.248 4.470 0.000 0.000 0.311 36 S C -0.803 173.864 174.600 0.113 0.000 1.152 36 S CA -0.877 57.312 58.200 -0.017 0.000 0.864 36 S CB 2.004 65.082 63.200 -0.204 0.000 1.226 36 S HN 0.990 nan 8.310 nan 0.000 0.541 37 H N -2.518 116.585 119.070 0.055 0.000 2.865 37 H HA 0.645 5.201 4.556 0.000 0.000 0.372 37 H C 0.545 175.951 175.328 0.130 0.000 1.173 37 H CA -0.537 55.594 56.048 0.138 0.000 1.147 37 H CB 1.636 31.579 29.762 0.302 0.000 1.805 37 H HN 0.664 nan 8.280 nan 0.000 0.553 38 T N -1.028 113.567 114.554 0.068 0.000 3.113 38 T HA 0.190 4.540 4.350 0.000 0.000 0.256 38 T C 1.628 176.232 174.700 -0.160 0.000 1.131 38 T CA 0.219 62.348 62.100 0.047 0.000 1.074 38 T CB -0.333 68.591 68.868 0.094 0.000 0.944 38 T HN 1.101 nan 8.240 nan 0.000 0.516 39 A N 0.335 122.799 122.820 -0.593 0.000 3.052 39 A HA -0.068 4.252 4.320 0.000 0.000 0.271 39 A C 1.164 178.610 177.584 -0.231 0.000 1.246 39 A CA 1.304 52.984 52.037 -0.593 0.000 0.966 39 A CB -2.240 16.501 19.000 -0.431 0.000 1.024 39 A HN 1.110 nan 8.150 nan 0.000 0.736 40 G N -1.254 107.458 108.800 -0.148 0.000 2.543 40 G HA2 0.522 4.482 3.960 0.000 0.000 0.267 40 G HA3 0.522 4.482 3.960 0.000 0.000 0.267 40 G C 0.287 175.133 174.900 -0.089 0.000 1.406 40 G CA 0.387 45.420 45.100 -0.111 0.000 1.048 40 G HN 0.778 nan 8.290 nan 0.000 0.548 41 S N 0.221 115.863 115.700 -0.097 0.000 2.573 41 S HA 0.242 4.712 4.470 0.000 0.000 0.277 41 S C 0.172 174.729 174.600 -0.072 0.000 1.346 41 S CA -0.350 57.780 58.200 -0.117 0.000 1.034 41 S CB 0.102 63.215 63.200 -0.146 0.000 0.879 41 S HN 0.680 nan 8.310 nan 0.000 0.528 42 H N -0.874 118.140 119.070 -0.093 0.000 2.615 42 H HA 0.765 5.321 4.556 0.000 0.000 0.346 42 H C -0.524 174.775 175.328 -0.049 0.000 1.200 42 H CA -1.179 54.830 56.048 -0.064 0.000 1.264 42 H CB 0.645 30.367 29.762 -0.065 0.000 1.699 42 H HN 0.747 nan 8.280 nan 0.000 0.567 43 c N 0.676 119.335 118.600 0.099 0.000 2.880 43 c HA 0.296 4.866 4.570 0.000 0.000 0.320 43 c C 0.009 174.149 174.090 0.082 0.000 1.176 43 c CA -0.689 55.654 56.329 0.024 0.000 1.390 43 c CB 1.392 43.873 42.510 -0.047 0.000 1.846 43 c HN 0.965 nan 8.230 nan 0.000 0.478 44 D N 0.237 120.678 120.400 0.069 0.000 2.431 44 D HA 0.240 4.880 4.640 0.000 0.000 0.213 44 D C 0.494 176.831 176.300 0.061 0.000 1.130 44 D CA 0.241 54.288 54.000 0.079 0.000 0.834 44 D CB 0.232 41.084 40.800 0.087 0.000 0.985 44 D HN 0.907 nan 8.370 nan 0.000 0.504 45 T N -4.062 110.521 114.554 0.049 0.000 2.907 45 T HA 0.486 4.836 4.350 0.000 0.000 0.292 45 T C -2.308 172.437 174.700 0.076 0.000 1.043 45 T CA -2.047 60.086 62.100 0.055 0.000 1.003 45 T CB 2.574 71.466 68.868 0.040 0.000 1.084 45 T HN -0.416 nan 8.240 nan 0.000 0.483 46 P HA -0.044 nan 4.420 nan 0.000 0.216 46 P C 1.689 179.075 177.300 0.145 0.000 1.150 46 P CA 1.519 64.718 63.100 0.165 0.000 0.837 46 P CB -0.178 31.595 31.700 0.122 0.000 0.786 47 A N 0.213 123.086 122.820 0.088 0.000 1.865 47 A HA -0.215 4.105 4.320 0.000 0.000 0.217 47 A C 2.349 179.958 177.584 0.041 0.000 1.191 47 A CA 2.641 54.718 52.037 0.068 0.000 0.623 47 A CB -1.658 17.370 19.000 0.047 0.000 0.826 47 A HN 0.351 nan 8.150 nan 0.000 0.444 48 S N -1.782 113.927 115.700 0.015 0.000 2.489 48 S HA -0.077 4.393 4.470 0.000 0.000 0.228 48 S C 1.663 176.214 174.600 -0.082 0.000 0.995 48 S CA 1.016 59.202 58.200 -0.024 0.000 0.934 48 S CB -0.875 62.308 63.200 -0.027 0.000 0.771 48 S HN 0.546 nan 8.310 nan 0.000 0.522 49 c N 1.474 120.003 118.600 -0.118 0.000 2.512 49 c HA 0.494 5.064 4.570 0.000 0.000 0.276 49 c C 3.138 176.933 174.090 -0.492 0.000 1.368 49 c CA 0.126 56.243 56.329 -0.352 0.000 1.755 49 c CB -1.289 40.943 42.510 -0.464 0.000 2.008 49 c HN 0.750 nan 8.230 nan 0.000 0.511 50 A N -0.073 122.648 122.820 -0.164 0.000 1.969 50 A HA -0.172 4.148 4.320 0.000 0.000 0.218 50 A C 2.173 179.769 177.584 0.019 0.000 1.169 50 A CA 1.403 53.465 52.037 0.040 0.000 0.635 50 A CB -0.372 18.786 19.000 0.263 0.000 0.810 50 A HN 0.572 nan 8.150 nan 0.000 0.445 51 Q N -1.007 118.780 119.800 -0.022 0.000 2.137 51 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 51 Q C 2.122 178.081 176.000 -0.069 0.000 0.960 51 Q CA 1.638 57.437 55.803 -0.007 0.000 0.847 51 Q CB -0.290 28.440 28.738 -0.013 0.000 0.915 51 Q HN 0.748 nan 8.270 nan 0.000 0.448 52 Q N 0.307 120.014 119.800 -0.156 0.000 2.167 52 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 52 Q C 1.733 177.578 176.000 -0.258 0.000 0.970 52 Q CA 1.449 57.138 55.803 -0.190 0.000 0.855 52 Q CB -0.242 28.367 28.738 -0.214 0.000 0.911 52 Q HN 0.327 nan 8.270 nan 0.000 0.438 53 A N -0.089 122.482 122.820 -0.415 0.000 1.873 53 A HA -0.218 4.102 4.320 0.000 0.000 0.215 53 A C 2.025 179.416 177.584 -0.321 0.000 1.186 53 A CA 1.459 53.114 52.037 -0.635 0.000 0.616 53 A CB -0.598 17.624 19.000 -1.297 0.000 0.823 53 A HN 0.481 nan 8.150 nan 0.000 0.442 54 Q N -0.230 119.569 119.800 -0.003 0.000 2.096 54 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 54 Q C 1.990 178.045 176.000 0.092 0.000 0.993 54 Q CA 1.810 57.751 55.803 0.230 0.000 0.862 54 Q CB -0.250 28.614 28.738 0.210 0.000 0.915 54 Q HN 0.660 nan 8.270 nan 0.000 0.416 55 N N -0.227 118.477 118.700 0.007 0.000 2.018 55 N HA -0.163 4.577 4.740 0.000 0.000 0.196 55 N C 1.902 177.409 175.510 -0.005 0.000 1.043 55 N CA 1.540 54.587 53.050 -0.006 0.000 0.856 55 N CB -0.657 37.799 38.487 -0.051 0.000 1.042 55 N HN 0.078 nan 8.380 nan 0.000 0.423 56 V N 1.660 121.530 119.914 -0.073 0.000 2.332 56 V HA -0.231 3.889 4.120 0.000 0.000 0.248 56 V C 2.575 178.565 176.094 -0.173 0.000 1.055 56 V CA 1.755 63.989 62.300 -0.110 0.000 1.038 56 V CB -0.656 31.079 31.823 -0.147 0.000 0.651 56 V HN 0.418 nan 8.190 nan 0.000 0.450 57 Q N 0.385 120.138 119.800 -0.078 0.000 2.123 57 Q HA -0.180 4.160 4.340 0.000 0.000 0.199 57 Q C 2.432 178.488 176.000 0.093 0.000 0.966 57 Q CA 1.985 57.800 55.803 0.020 0.000 0.845 57 Q CB -0.088 28.815 28.738 0.275 0.000 0.907 57 Q HN 0.796 nan 8.270 nan 0.000 0.439 58 S N -0.559 115.208 115.700 0.112 0.000 2.406 58 S HA -0.172 4.298 4.470 0.000 0.000 0.228 58 S C 1.834 176.497 174.600 0.105 0.000 1.020 58 S CA 0.803 59.064 58.200 0.100 0.000 0.965 58 S CB -0.707 62.548 63.200 0.092 0.000 0.798 58 S HN 0.580 nan 8.310 nan 0.000 0.488 59 Y N 2.351 122.657 120.300 0.009 0.000 2.242 59 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 59 Y C 2.260 178.179 175.900 0.031 0.000 1.137 59 Y CA 1.817 59.925 58.100 0.013 0.000 1.181 59 Y CB -0.625 37.851 38.460 0.027 0.000 0.989 59 Y HN 0.309 nan 8.280 nan 0.000 0.527 60 H N -1.369 117.565 119.070 -0.227 0.000 2.395 60 H HA -0.043 4.514 4.556 0.000 0.000 0.299 60 H C 2.315 177.460 175.328 -0.304 0.000 1.070 60 H CA 1.686 57.498 56.048 -0.393 0.000 1.356 60 H CB -0.505 29.232 29.762 -0.042 0.000 1.401 60 H HN 0.287 nan 8.280 nan 0.000 0.524 61 V N 0.434 120.358 119.914 0.017 0.000 2.326 61 V HA -0.094 4.026 4.120 0.000 0.000 0.238 61 V C 2.407 178.466 176.094 -0.057 0.000 1.038 61 V CA 1.127 63.435 62.300 0.013 0.000 1.032 61 V CB -0.041 31.823 31.823 0.068 0.000 0.675 61 V HN 0.220 nan 8.190 nan 0.000 0.467 62 R N 1.302 121.774 120.500 -0.048 0.000 2.070 62 R HA -0.054 4.286 4.340 0.000 0.000 0.233 62 R C 1.952 178.179 176.300 -0.121 0.000 1.137 62 R CA 1.540 57.606 56.100 -0.055 0.000 0.945 62 R CB -1.352 28.938 30.300 -0.016 0.000 0.845 62 R HN 0.547 nan 8.270 nan 0.000 0.430 63 N N 0.571 119.146 118.700 -0.208 0.000 2.182 63 N HA 0.001 4.741 4.740 0.000 0.000 0.186 63 N C 1.924 177.191 175.510 -0.404 0.000 1.036 63 N CA 0.854 53.733 53.050 -0.285 0.000 0.850 63 N CB -0.345 37.965 38.487 -0.296 0.000 1.010 63 N HN 0.133 nan 8.380 nan 0.000 0.432 64 L N 0.433 121.254 121.223 -0.670 0.000 2.610 64 L HA 0.168 4.508 4.340 0.000 0.000 0.232 64 L C 0.892 177.402 176.870 -0.599 0.000 1.149 64 L CA 0.270 54.650 54.840 -0.767 0.000 0.872 64 L CB -0.673 40.588 42.059 -1.330 0.000 0.992 64 L HN 0.279 nan 8.230 nan 0.000 0.447 65 G N -1.040 107.542 108.800 -0.363 0.000 2.221 65 G HA2 -0.240 3.720 3.960 0.000 0.000 0.265 65 G HA3 -0.240 3.720 3.960 0.000 0.000 0.265 65 G C -0.162 174.780 174.900 0.070 0.000 1.041 65 G CA -0.260 44.764 45.100 -0.125 0.000 0.807 65 G HN 0.178 nan 8.290 nan 0.000 0.502 66 W N -1.401 119.857 121.300 -0.071 0.000 2.260 66 W HA 0.570 5.230 4.660 -0.000 0.000 0.366 66 W C 1.879 178.386 176.519 -0.019 0.000 1.315 66 W CA -0.964 56.351 57.345 -0.051 0.000 1.458 66 W CB -0.157 29.263 29.460 -0.067 0.000 1.255 66 W HN 0.499 nan 8.180 nan 0.000 0.671 67 c N -1.520 117.222 118.600 0.237 0.000 2.468 67 c HA 0.111 4.681 4.570 0.000 0.000 0.277 67 c C 0.246 174.415 174.090 0.133 0.000 1.400 67 c CA 0.654 57.060 56.329 0.129 0.000 1.770 67 c CB -0.929 41.621 42.510 0.068 0.000 1.905 67 c HN 0.552 nan 8.230 nan 0.000 0.519 68 D N -1.596 118.921 120.400 0.195 0.000 2.710 68 D HA 0.208 4.848 4.640 0.000 0.000 0.276 68 D C -0.971 175.498 176.300 0.283 0.000 1.267 68 D CA -0.377 53.734 54.000 0.185 0.000 0.772 68 D CB 1.627 42.492 40.800 0.109 0.000 1.299 68 D HN 0.100 nan 8.370 nan 0.000 0.421 69 V N 2.031 122.086 119.914 0.236 0.000 2.583 69 V HA 0.285 4.405 4.120 0.000 0.000 0.302 69 V C 1.554 177.790 176.094 0.236 0.000 1.033 69 V CA 1.668 64.081 62.300 0.188 0.000 1.194 69 V CB 0.536 32.421 31.823 0.103 0.000 0.879 69 V HN 0.705 nan 8.190 nan 0.000 0.482 70 G N 5.973 115.062 108.800 0.480 0.000 2.498 70 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 70 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 70 G C 0.385 175.248 174.900 -0.062 0.000 1.119 70 G CA 0.536 45.692 45.100 0.093 0.000 0.766 70 G HN 0.782 nan 8.290 nan 0.000 0.552 71 Y N -0.739 119.671 120.300 0.184 0.000 2.354 71 Y HA 0.310 4.860 4.550 0.000 0.000 0.322 71 Y C 1.389 177.229 175.900 -0.099 0.000 1.253 71 Y CA -0.890 57.227 58.100 0.029 0.000 1.272 71 Y CB 1.050 39.520 38.460 0.016 0.000 1.255 71 Y HN -0.108 nan 8.280 nan 0.000 0.500 72 N N 0.392 119.065 118.700 -0.044 0.000 2.250 72 N HA 0.057 4.797 4.740 0.000 0.000 0.181 72 N C -1.205 173.858 175.510 -0.746 0.000 1.017 72 N CA 0.943 53.758 53.050 -0.390 0.000 0.866 72 N CB 0.171 38.442 38.487 -0.361 0.000 0.985 72 N HN 0.362 nan 8.380 nan 0.000 0.429 73 F N -0.362 119.516 119.950 -0.120 0.000 2.596 73 F HA 0.446 4.973 4.527 0.000 0.000 0.311 73 F C -1.046 174.681 175.800 -0.121 0.000 1.116 73 F CA -0.918 56.996 58.000 -0.142 0.000 0.957 73 F CB 1.430 40.276 39.000 -0.257 0.000 1.250 73 F HN -0.289 nan 8.300 nan 0.000 0.444 74 L N 3.840 125.114 121.223 0.086 0.000 2.317 74 L HA 0.647 4.987 4.340 0.000 0.000 0.281 74 L C -0.949 175.888 176.870 -0.054 0.000 1.024 74 L CA -0.528 54.286 54.840 -0.043 0.000 0.810 74 L CB 1.504 43.508 42.059 -0.092 0.000 1.240 74 L HN 0.392 nan 8.230 nan 0.000 0.427 75 I N 1.812 122.259 120.570 -0.204 0.000 2.406 75 I HA 0.581 4.751 4.170 0.000 0.000 0.290 75 I C 0.531 176.558 176.117 -0.151 0.000 0.999 75 I CA -0.069 61.070 61.300 -0.269 0.000 1.124 75 I CB 1.803 39.328 38.000 -0.792 0.000 1.289 75 I HN 0.549 nan 8.210 nan 0.000 0.441 76 G N 3.561 112.366 108.800 0.009 0.000 2.410 76 G HA2 0.413 4.373 3.960 0.000 0.000 0.330 76 G HA3 0.413 4.373 3.960 0.000 0.000 0.330 76 G C 0.288 175.234 174.900 0.077 0.000 1.142 76 G CA -0.404 44.720 45.100 0.041 0.000 0.902 76 G HN 0.705 nan 8.290 nan 0.000 0.491 77 E N 0.546 120.815 120.200 0.115 0.000 2.516 77 E HA -0.091 4.259 4.350 0.000 0.000 0.199 77 E C 0.886 177.548 176.600 0.104 0.000 1.069 77 E CA 0.625 57.104 56.400 0.132 0.000 0.876 77 E CB 0.306 30.107 29.700 0.167 0.000 0.843 77 E HN 0.679 nan 8.360 nan 0.000 0.530 78 D N 0.048 120.509 120.400 0.101 0.000 2.349 78 D HA -0.022 4.618 4.640 0.000 0.000 0.224 78 D C 1.363 177.713 176.300 0.084 0.000 1.029 78 D CA 0.752 54.809 54.000 0.096 0.000 0.879 78 D CB 0.044 40.915 40.800 0.118 0.000 0.906 78 D HN 0.184 nan 8.370 nan 0.000 0.528 79 G N -0.225 108.621 108.800 0.077 0.000 2.157 79 G HA2 -0.216 3.744 3.960 0.000 0.000 0.239 79 G HA3 -0.216 3.744 3.960 0.000 0.000 0.239 79 G C -0.051 174.859 174.900 0.017 0.000 0.982 79 G CA 0.310 45.436 45.100 0.043 0.000 0.650 79 G HN 0.407 nan 8.290 nan 0.000 0.527 80 L N 0.039 121.290 121.223 0.047 0.000 2.322 80 L HA 0.777 5.117 4.340 0.000 0.000 0.269 80 L C 0.366 177.200 176.870 -0.060 0.000 1.012 80 L CA -1.530 53.281 54.840 -0.048 0.000 0.815 80 L CB 2.079 44.049 42.059 -0.148 0.000 1.295 80 L HN -0.109 nan 8.230 nan 0.000 0.438 81 V N 1.167 120.977 119.914 -0.174 0.000 2.407 81 V HA 0.279 4.399 4.120 0.000 0.000 0.278 81 V C -0.796 175.174 176.094 -0.206 0.000 1.037 81 V CA -0.471 61.756 62.300 -0.122 0.000 0.900 81 V CB 0.840 32.567 31.823 -0.160 0.000 0.983 81 V HN 0.356 nan 8.190 nan 0.000 0.459 82 Y N 2.479 122.745 120.300 -0.057 0.000 2.320 82 Y HA 0.355 4.905 4.550 0.000 0.000 0.334 82 Y C 0.648 176.601 175.900 0.087 0.000 1.055 82 Y CA -0.799 57.259 58.100 -0.071 0.000 1.143 82 Y CB 1.042 39.252 38.460 -0.417 0.000 1.193 82 Y HN 0.705 nan 8.280 nan 0.000 0.477 83 E N 2.335 122.744 120.200 0.348 0.000 2.223 83 E HA 0.405 4.755 4.350 0.000 0.000 0.282 83 E C 0.084 176.878 176.600 0.323 0.000 1.046 83 E CA -0.018 56.558 56.400 0.293 0.000 0.857 83 E CB 0.653 30.499 29.700 0.243 0.000 1.055 83 E HN 0.906 nan 8.360 nan 0.000 0.409 84 G N 4.310 113.101 108.800 -0.014 0.000 2.601 84 G HA2 0.013 3.973 3.960 0.000 0.000 0.214 84 G HA3 0.013 3.973 3.960 0.000 0.000 0.214 84 G C 0.912 175.770 174.900 -0.070 0.000 2.067 84 G CA -0.332 44.813 45.100 0.076 0.000 0.774 84 G HN 0.538 nan 8.290 nan 0.000 0.729 85 R N 0.451 120.827 120.500 -0.208 0.000 2.297 85 R HA 0.280 4.620 4.340 0.000 0.000 0.197 85 R C 1.360 177.464 176.300 -0.327 0.000 0.943 85 R CA 0.538 56.528 56.100 -0.184 0.000 1.038 85 R CB 0.023 30.257 30.300 -0.109 0.000 0.957 85 R HN 0.667 nan 8.270 nan 0.000 0.484 86 G N 0.647 109.005 108.800 -0.737 0.000 2.645 86 G HA2 -0.305 3.655 3.960 0.000 0.000 0.239 86 G HA3 -0.305 3.655 3.960 0.000 0.000 0.239 86 G C -0.017 174.514 174.900 -0.614 0.000 1.331 86 G CA 0.021 44.587 45.100 -0.891 0.000 0.890 86 G HN 0.465 nan 8.290 nan 0.000 0.572 87 W N 0.177 121.489 121.300 0.020 0.000 3.047 87 W HA 0.242 4.902 4.660 -0.000 0.000 0.250 87 W C 2.287 178.842 176.519 0.060 0.000 1.314 87 W CA 0.399 57.814 57.345 0.116 0.000 1.540 87 W CB 0.149 29.705 29.460 0.160 0.000 1.127 87 W HN 0.410 nan 8.180 nan 0.000 0.679 88 N N -0.321 118.504 118.700 0.208 0.000 2.382 88 N HA 0.098 4.838 4.740 0.000 0.000 0.200 88 N C -0.168 175.393 175.510 0.084 0.000 1.122 88 N CA 0.270 53.409 53.050 0.149 0.000 0.870 88 N CB 0.566 39.133 38.487 0.134 0.000 1.176 88 N HN -0.027 nan 8.380 nan 0.000 0.474 89 I N 2.100 122.694 120.570 0.040 0.000 2.395 89 I HA 0.065 4.235 4.170 0.000 0.000 0.289 89 I C 0.829 176.962 176.117 0.026 0.000 1.023 89 I CA -0.401 60.911 61.300 0.020 0.000 1.350 89 I CB 0.956 38.953 38.000 -0.005 0.000 1.409 89 I HN -0.171 nan 8.210 nan 0.000 0.507 90 K N 5.036 125.457 120.400 0.035 0.000 2.412 90 K HA 0.242 4.562 4.320 0.000 0.000 0.281 90 K C 0.396 177.023 176.600 0.045 0.000 1.027 90 K CA -0.144 56.175 56.287 0.053 0.000 0.989 90 K CB 0.388 32.911 32.500 0.039 0.000 0.935 90 K HN 0.847 nan 8.250 nan 0.000 0.475 91 G N 1.832 110.709 108.800 0.129 0.000 2.684 91 G HA2 0.387 4.347 3.960 0.000 0.000 0.255 91 G HA3 0.387 4.347 3.960 0.000 0.000 0.255 91 G C -0.597 174.338 174.900 0.059 0.000 1.219 91 G CA -0.210 45.016 45.100 0.210 0.000 0.901 91 G HN 0.704 nan 8.290 nan 0.000 0.548 92 A N -0.121 122.692 122.820 -0.012 0.000 3.410 92 A HA 0.556 4.876 4.320 0.000 0.000 0.276 92 A C 0.185 177.646 177.584 -0.206 0.000 0.995 92 A CA -0.065 51.769 52.037 -0.338 0.000 0.934 92 A CB -0.185 18.353 19.000 -0.770 0.000 1.191 92 A HN 0.982 nan 8.150 nan 0.000 0.511 93 H N -3.667 115.379 119.070 -0.041 0.000 3.255 93 H HA 0.639 5.195 4.556 0.000 0.000 0.256 93 H C 0.752 176.166 175.328 0.143 0.000 1.049 93 H CA 0.784 56.893 56.048 0.102 0.000 1.202 93 H CB 0.732 30.627 29.762 0.222 0.000 1.497 93 H HN 0.425 nan 8.280 nan 0.000 0.503 94 A N 0.527 123.209 122.820 -0.230 0.000 2.674 94 A HA 0.660 4.980 4.320 0.000 0.000 0.274 94 A C 0.877 178.513 177.584 0.088 0.000 1.065 94 A CA 0.154 52.211 52.037 0.033 0.000 0.978 94 A CB -0.063 18.916 19.000 -0.036 0.000 1.242 94 A HN 0.968 nan 8.150 nan 0.000 0.583 95 G N 0.312 109.118 108.800 0.009 0.000 2.662 95 G HA2 -0.008 3.952 3.960 0.000 0.000 0.686 95 G HA3 -0.008 3.952 3.960 0.000 0.000 0.686 95 G C -1.483 173.425 174.900 0.014 0.000 1.271 95 G CA -0.197 44.929 45.100 0.042 0.000 0.816 95 G HN 0.139 nan 8.290 nan 0.000 0.608 96 P HA -0.129 nan 4.420 nan 0.000 0.219 96 P C 1.681 178.948 177.300 -0.055 0.000 1.146 96 P CA 2.352 65.429 63.100 -0.037 0.000 0.808 96 P CB -0.155 31.523 31.700 -0.036 0.000 0.779 97 T N -2.065 112.454 114.554 -0.058 0.000 2.777 97 T HA -0.117 4.233 4.350 0.000 0.000 0.266 97 T C 1.330 175.816 174.700 -0.358 0.000 1.040 97 T CA 1.426 63.380 62.100 -0.244 0.000 1.141 97 T CB -0.724 67.939 68.868 -0.341 0.000 0.868 97 T HN 0.258 nan 8.240 nan 0.000 0.444 98 W N 0.965 122.218 121.300 -0.078 0.000 2.808 98 W HA 0.336 4.996 4.660 0.000 0.000 0.266 98 W C 2.011 178.486 176.519 -0.073 0.000 1.247 98 W CA -0.731 56.570 57.345 -0.073 0.000 1.440 98 W CB -0.400 29.015 29.460 -0.075 0.000 1.040 98 W HN 0.050 nan 8.180 nan 0.000 0.606 99 N N 1.463 120.186 118.700 0.037 0.000 2.060 99 N HA -0.185 4.555 4.740 0.000 0.000 0.195 99 N C -0.682 174.872 175.510 0.072 0.000 1.028 99 N CA 2.012 55.025 53.050 -0.063 0.000 0.861 99 N CB -2.032 36.371 38.487 -0.141 0.000 1.029 99 N HN 0.136 nan 8.380 nan 0.000 0.428 100 P HA -0.000 nan 4.420 nan 0.000 0.229 100 P C 1.049 178.420 177.300 0.118 0.000 1.160 100 P CA 0.928 64.067 63.100 0.066 0.000 0.777 100 P CB 0.070 31.782 31.700 0.020 0.000 0.814 101 I N -3.203 117.464 120.570 0.161 0.000 3.854 101 I HA 0.228 4.398 4.170 0.000 0.000 0.312 101 I C 0.692 177.034 176.117 0.375 0.000 1.273 101 I CA -0.427 61.014 61.300 0.235 0.000 1.298 101 I CB -0.625 37.491 38.000 0.193 0.000 1.071 101 I HN -0.146 nan 8.210 nan 0.000 0.428 102 S N 0.274 116.227 115.700 0.421 0.000 2.599 102 S HA 0.677 5.147 4.470 0.000 0.000 0.287 102 S C -0.681 174.182 174.600 0.439 0.000 1.105 102 S CA -0.779 57.710 58.200 0.481 0.000 0.899 102 S CB 1.908 65.455 63.200 0.579 0.000 1.100 102 S HN 0.078 nan 8.310 nan 0.000 0.482 103 I N 1.689 122.455 120.570 0.326 0.000 2.396 103 I HA 0.449 4.619 4.170 0.000 0.000 0.292 103 I C 0.727 176.785 176.117 -0.098 0.000 0.999 103 I CA -0.062 61.335 61.300 0.162 0.000 1.310 103 I CB 1.133 39.277 38.000 0.240 0.000 1.404 103 I HN 1.018 nan 8.210 nan 0.000 0.496 104 G N 8.042 116.529 108.800 -0.521 0.000 2.437 104 G HA2 0.549 4.509 3.960 0.000 0.000 0.315 104 G HA3 0.549 4.509 3.960 0.000 0.000 0.315 104 G C -0.531 174.252 174.900 -0.194 0.000 1.210 104 G CA -0.282 44.423 45.100 -0.659 0.000 0.943 104 G HN 0.458 nan 8.290 nan 0.000 0.471 105 I N 0.413 120.947 120.570 -0.059 0.000 2.404 105 I HA 0.760 4.930 4.170 0.000 0.000 0.293 105 I C -0.741 175.342 176.117 -0.056 0.000 0.992 105 I CA -1.267 60.026 61.300 -0.012 0.000 1.149 105 I CB 1.366 39.389 38.000 0.037 0.000 1.315 105 I HN 0.275 nan 8.210 nan 0.000 0.446 106 S N 5.993 121.568 115.700 -0.209 0.000 2.502 106 S HA 0.723 5.193 4.470 0.000 0.000 0.304 106 S C -1.097 173.448 174.600 -0.093 0.000 1.097 106 S CA -0.386 57.659 58.200 -0.257 0.000 1.045 106 S CB 0.715 63.288 63.200 -1.045 0.000 1.019 106 S HN 0.375 nan 8.310 nan 0.000 0.481 107 F N 3.464 123.350 119.950 -0.107 0.000 2.410 107 F HA 0.427 4.955 4.527 0.000 0.000 0.348 107 F C 0.813 176.696 175.800 0.138 0.000 1.106 107 F CA -0.632 57.359 58.000 -0.015 0.000 1.163 107 F CB 0.862 39.762 39.000 -0.168 0.000 1.129 107 F HN 0.457 nan 8.300 nan 0.000 0.516 108 M N 3.562 123.301 119.600 0.231 0.000 2.455 108 M HA 0.438 4.918 4.480 0.000 0.000 0.331 108 M C 0.381 176.836 176.300 0.257 0.000 1.481 108 M CA 0.466 55.862 55.300 0.161 0.000 1.362 108 M CB -0.510 32.086 32.600 -0.006 0.000 1.564 108 M HN 0.832 nan 8.290 nan 0.000 0.458 109 G N 1.858 110.779 108.800 0.201 0.000 2.352 109 G HA2 -0.030 3.930 3.960 0.000 0.000 0.283 109 G HA3 -0.030 3.930 3.960 0.000 0.000 0.283 109 G C -2.042 172.738 174.900 -0.200 0.000 1.308 109 G CA -0.949 44.129 45.100 -0.037 0.000 0.892 109 G HN 0.477 nan 8.290 nan 0.000 0.504 110 N N -0.316 118.145 118.700 -0.398 0.000 2.417 110 N HA 0.538 5.278 4.740 0.000 0.000 0.274 110 N C -1.249 174.058 175.510 -0.338 0.000 0.987 110 N CA -0.506 52.465 53.050 -0.131 0.000 0.912 110 N CB 1.188 39.632 38.487 -0.073 0.000 1.177 110 N HN 0.444 nan 8.380 nan 0.000 0.490 111 Y N 3.339 123.809 120.300 0.282 0.000 2.764 111 Y HA 0.284 4.834 4.550 0.000 0.000 0.350 111 Y C 1.371 177.228 175.900 -0.071 0.000 0.982 111 Y CA -0.450 57.645 58.100 -0.007 0.000 1.431 111 Y CB 0.434 38.828 38.460 -0.110 0.000 1.326 111 Y HN 0.413 nan 8.280 nan 0.000 0.550 112 M N 0.193 119.825 119.600 0.053 0.000 2.276 112 M HA 0.059 4.539 4.480 0.000 0.000 0.262 112 M C 0.400 176.705 176.300 0.009 0.000 1.098 112 M CA 1.384 56.699 55.300 0.024 0.000 1.167 112 M CB -0.250 32.373 32.600 0.038 0.000 1.337 112 M HN 0.423 nan 8.290 nan 0.000 0.446 113 N N 0.487 119.187 118.700 -0.001 0.000 2.599 113 N HA 0.286 5.026 4.740 0.000 0.000 0.309 113 N C -0.704 174.797 175.510 -0.015 0.000 1.743 113 N CA -0.054 52.993 53.050 -0.006 0.000 0.918 113 N CB 1.558 40.041 38.487 -0.006 0.000 1.339 113 N HN 0.161 nan 8.380 nan 0.000 0.493 114 R N 0.760 121.256 120.500 -0.007 0.000 2.566 114 R HA 0.374 4.714 4.340 0.000 0.000 0.271 114 R C -1.072 175.294 176.300 0.110 0.000 1.071 114 R CA -0.596 55.496 56.100 -0.013 0.000 0.915 114 R CB 2.583 32.792 30.300 -0.152 0.000 1.228 114 R HN -0.066 nan 8.270 nan 0.000 0.449 115 V N 1.645 121.612 119.914 0.088 0.000 2.630 115 V HA 0.578 4.698 4.120 0.000 0.000 0.305 115 V C -2.229 173.954 176.094 0.148 0.000 1.046 115 V CA -2.250 60.107 62.300 0.095 0.000 0.934 115 V CB 1.436 33.266 31.823 0.013 0.000 1.003 115 V HN 0.635 nan 8.190 nan 0.000 0.451 116 P HA 0.461 nan 4.420 nan 0.000 0.282 116 P C -2.736 174.609 177.300 0.074 0.000 1.249 116 P CA -1.799 61.362 63.100 0.102 0.000 0.806 116 P CB -0.005 31.620 31.700 -0.124 0.000 0.984 117 P HA 0.117 nan 4.420 nan 0.000 0.271 117 P C -1.923 175.427 177.300 0.084 0.000 1.233 117 P CA -1.143 62.005 63.100 0.079 0.000 0.789 117 P CB -0.707 31.043 31.700 0.083 0.000 0.951 118 P HA -0.101 nan 4.420 nan 0.000 0.219 118 P C 1.266 178.612 177.300 0.076 0.000 1.150 118 P CA 1.280 64.423 63.100 0.073 0.000 0.814 118 P CB -0.158 31.573 31.700 0.051 0.000 0.787 119 R N 0.144 120.683 120.500 0.064 0.000 2.159 119 R HA -0.017 4.323 4.340 0.000 0.000 0.237 119 R C 1.890 178.226 176.300 0.061 0.000 1.131 119 R CA 1.718 57.849 56.100 0.052 0.000 0.982 119 R CB -1.434 28.893 30.300 0.045 0.000 0.868 119 R HN 0.077 nan 8.270 nan 0.000 0.453 120 A N 0.816 123.694 122.820 0.098 0.000 2.195 120 A HA 0.233 4.553 4.320 0.000 0.000 0.210 120 A C 1.985 179.688 177.584 0.197 0.000 1.165 120 A CA 0.102 52.199 52.037 0.101 0.000 0.806 120 A CB 0.017 19.092 19.000 0.126 0.000 0.847 120 A HN 0.257 nan 8.150 nan 0.000 0.482 121 L N -1.561 119.810 121.223 0.246 0.000 2.202 121 L HA 0.061 4.401 4.340 0.000 0.000 0.205 121 L C 2.601 179.570 176.870 0.165 0.000 1.083 121 L CA 0.747 55.802 54.840 0.360 0.000 0.790 121 L CB -0.292 41.962 42.059 0.325 0.000 0.942 121 L HN 0.332 nan 8.230 nan 0.000 0.452 122 R N 0.340 120.887 120.500 0.078 0.000 2.070 122 R HA -0.174 4.167 4.340 0.000 0.000 0.233 122 R C 2.416 178.692 176.300 -0.039 0.000 1.137 122 R CA 1.619 57.718 56.100 -0.002 0.000 0.945 122 R CB -0.393 29.910 30.300 0.005 0.000 0.845 122 R HN 0.333 nan 8.270 nan 0.000 0.430 123 A N 0.707 123.512 122.820 -0.026 0.000 1.884 123 A HA -0.278 4.042 4.320 0.000 0.000 0.219 123 A C 2.350 179.866 177.584 -0.113 0.000 1.197 123 A CA 2.299 54.292 52.037 -0.073 0.000 0.637 123 A CB -1.255 17.698 19.000 -0.079 0.000 0.827 123 A HN 0.558 nan 8.150 nan 0.000 0.450 124 A N -1.220 121.548 122.820 -0.087 0.000 1.849 124 A HA -0.282 4.038 4.320 0.000 0.000 0.217 124 A C 2.144 179.627 177.584 -0.169 0.000 1.202 124 A CA 2.073 54.063 52.037 -0.077 0.000 0.629 124 A CB -0.898 18.247 19.000 0.243 0.000 0.834 124 A HN 0.648 nan 8.150 nan 0.000 0.447 125 Q N -0.945 118.677 119.800 -0.296 0.000 2.062 125 Q HA -0.279 4.061 4.340 0.000 0.000 0.209 125 Q C 2.099 177.959 176.000 -0.234 0.000 0.996 125 Q CA 2.008 57.562 55.803 -0.414 0.000 0.859 125 Q CB -0.327 28.113 28.738 -0.497 0.000 0.920 125 Q HN 0.808 nan 8.270 nan 0.000 0.415 126 N N 0.158 118.756 118.700 -0.170 0.000 2.348 126 N HA -0.184 4.556 4.740 0.000 0.000 0.185 126 N C 1.448 176.882 175.510 -0.126 0.000 1.019 126 N CA 0.631 53.606 53.050 -0.125 0.000 0.880 126 N CB -0.097 38.333 38.487 -0.095 0.000 0.965 126 N HN 0.213 nan 8.380 nan 0.000 0.437 127 L N 0.095 121.224 121.223 -0.156 0.000 2.072 127 L HA 0.088 4.428 4.340 0.000 0.000 0.205 127 L C 1.818 178.639 176.870 -0.082 0.000 1.079 127 L CA 1.370 56.110 54.840 -0.166 0.000 0.752 127 L CB -0.417 41.451 42.059 -0.319 0.000 0.906 127 L HN 0.254 nan 8.230 nan 0.000 0.436 128 L N -0.579 120.556 121.223 -0.146 0.000 2.141 128 L HA -0.088 4.252 4.340 0.000 0.000 0.209 128 L C 2.710 179.449 176.870 -0.218 0.000 1.094 128 L CA 0.921 55.619 54.840 -0.236 0.000 0.763 128 L CB -1.170 40.678 42.059 -0.351 0.000 0.908 128 L HN 0.343 nan 8.230 nan 0.000 0.437 129 A N 0.034 122.772 122.820 -0.137 0.000 1.908 129 A HA -0.290 4.030 4.320 0.000 0.000 0.218 129 A C 2.514 180.028 177.584 -0.116 0.000 1.181 129 A CA 1.956 53.939 52.037 -0.091 0.000 0.627 129 A CB -1.207 17.748 19.000 -0.075 0.000 0.818 129 A HN 0.660 nan 8.150 nan 0.000 0.445 130 c N -0.489 118.040 118.600 -0.119 0.000 2.448 130 c HA 0.232 4.802 4.570 0.000 0.000 0.280 130 c C 2.725 176.630 174.090 -0.308 0.000 1.398 130 c CA 0.575 56.822 56.329 -0.137 0.000 1.774 130 c CB -1.661 40.817 42.510 -0.053 0.000 1.888 130 c HN 0.568 nan 8.230 nan 0.000 0.519 131 G N 1.423 109.987 108.800 -0.394 0.000 2.514 131 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 131 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 131 G C 1.710 176.242 174.900 -0.614 0.000 1.198 131 G CA 1.787 46.354 45.100 -0.889 0.000 0.780 131 G HN 0.473 nan 8.290 nan 0.000 0.565 132 V N 1.874 121.591 119.914 -0.328 0.000 2.233 132 V HA -0.188 3.932 4.120 0.000 0.000 0.247 132 V C 3.387 179.379 176.094 -0.171 0.000 1.050 132 V CA 2.271 64.472 62.300 -0.165 0.000 1.010 132 V CB -1.268 30.549 31.823 -0.010 0.000 0.637 132 V HN 0.547 nan 8.190 nan 0.000 0.444 133 A N -0.067 122.656 122.820 -0.161 0.000 1.909 133 A HA -0.289 4.031 4.320 0.000 0.000 0.221 133 A C 2.178 179.669 177.584 -0.156 0.000 1.223 133 A CA 2.592 54.550 52.037 -0.132 0.000 0.658 133 A CB -0.789 18.140 19.000 -0.117 0.000 0.831 133 A HN 0.544 nan 8.150 nan 0.000 0.462 134 L N -1.936 119.138 121.223 -0.248 0.000 2.395 134 L HA 0.123 4.463 4.340 0.000 0.000 0.218 134 L C 1.828 178.564 176.870 -0.224 0.000 1.130 134 L CA 0.632 55.321 54.840 -0.252 0.000 0.826 134 L CB -0.498 41.331 42.059 -0.383 0.000 0.941 134 L HN 0.724 nan 8.230 nan 0.000 0.451 135 G N -0.601 108.059 108.800 -0.234 0.000 2.132 135 G HA2 -0.300 3.660 3.960 0.000 0.000 0.234 135 G HA3 -0.300 3.660 3.960 0.000 0.000 0.234 135 G C 0.897 175.707 174.900 -0.151 0.000 0.989 135 G CA 0.400 45.408 45.100 -0.152 0.000 0.676 135 G HN 0.423 nan 8.290 nan 0.000 0.522 136 A N -0.914 121.742 122.820 -0.272 0.000 2.021 136 A HA 0.650 4.970 4.320 0.000 0.000 0.216 136 A C 1.132 178.668 177.584 -0.080 0.000 1.163 136 A CA 0.985 52.922 52.037 -0.167 0.000 0.676 136 A CB 0.169 18.988 19.000 -0.302 0.000 0.818 136 A HN 0.691 nan 8.150 nan 0.000 0.453 137 L N -0.107 121.011 121.223 -0.175 0.000 2.346 137 L HA 0.421 4.761 4.340 0.000 0.000 0.274 137 L C -0.053 176.821 176.870 0.008 0.000 1.007 137 L CA -0.784 54.014 54.840 -0.070 0.000 0.818 137 L CB 1.914 43.843 42.059 -0.217 0.000 1.284 137 L HN 0.163 nan 8.230 nan 0.000 0.424 138 R N 0.675 121.238 120.500 0.104 0.000 2.267 138 R HA 0.073 4.413 4.340 0.000 0.000 0.319 138 R C 1.418 177.855 176.300 0.229 0.000 1.067 138 R CA 0.115 56.286 56.100 0.118 0.000 0.936 138 R CB 1.161 31.515 30.300 0.090 0.000 1.006 138 R HN 0.858 nan 8.270 nan 0.000 0.452 139 S N 2.786 118.583 115.700 0.161 0.000 2.414 139 S HA -0.273 4.197 4.470 0.000 0.000 0.241 139 S C 0.919 175.607 174.600 0.147 0.000 1.079 139 S CA 1.757 60.063 58.200 0.176 0.000 1.087 139 S CB -0.415 62.829 63.200 0.074 0.000 0.927 139 S HN 0.796 nan 8.310 nan 0.000 0.456 140 N N 1.535 120.279 118.700 0.073 0.000 3.250 140 N HA 0.142 4.882 4.740 0.000 0.000 0.307 140 N C -0.407 175.128 175.510 0.042 0.000 1.355 140 N CA -0.593 52.441 53.050 -0.027 0.000 1.192 140 N CB -0.508 37.948 38.487 -0.052 0.000 1.478 140 N HN 0.710 nan 8.380 nan 0.000 0.543 141 Y N -0.732 119.689 120.300 0.200 0.000 2.301 141 Y HA 0.483 5.033 4.550 0.000 0.000 0.328 141 Y C -0.025 176.009 175.900 0.223 0.000 1.242 141 Y CA -1.118 57.072 58.100 0.149 0.000 1.323 141 Y CB 0.708 39.235 38.460 0.113 0.000 1.266 141 Y HN 0.026 nan 8.280 nan 0.000 0.527 142 E N 1.893 122.259 120.200 0.276 0.000 2.183 142 E HA 0.494 4.844 4.350 0.000 0.000 0.271 142 E C -1.408 175.434 176.600 0.403 0.000 0.919 142 E CA -1.120 55.433 56.400 0.254 0.000 0.781 142 E CB 2.516 32.287 29.700 0.119 0.000 1.140 142 E HN 0.532 nan 8.360 nan 0.000 0.402 143 V N 4.598 124.740 119.914 0.380 0.000 2.294 143 V HA 0.182 4.302 4.120 0.000 0.000 0.272 143 V C 0.018 176.303 176.094 0.318 0.000 1.027 143 V CA -0.645 61.905 62.300 0.416 0.000 0.823 143 V CB 0.518 32.676 31.823 0.559 0.000 1.030 143 V HN 0.471 nan 8.190 nan 0.000 0.457 144 K N 2.665 123.197 120.400 0.219 0.000 2.098 144 K HA 0.585 4.905 4.320 0.000 0.000 0.258 144 K C 0.547 177.269 176.600 0.203 0.000 0.973 144 K CA -0.288 56.064 56.287 0.107 0.000 0.898 144 K CB 2.342 34.760 32.500 -0.137 0.000 1.057 144 K HN 0.712 nan 8.250 nan 0.000 0.447 145 G N -0.417 108.574 108.800 0.318 0.000 2.562 145 G HA2 0.025 3.985 3.960 0.000 0.000 0.275 145 G HA3 0.025 3.985 3.960 0.000 0.000 0.275 145 G C 0.700 175.640 174.900 0.068 0.000 1.196 145 G CA -0.170 45.066 45.100 0.227 0.000 0.908 145 G HN 0.825 nan 8.290 nan 0.000 0.524 146 H N -0.316 118.707 119.070 -0.078 0.000 2.389 146 H HA -0.041 4.515 4.556 0.000 0.000 0.299 146 H C 2.695 177.930 175.328 -0.154 0.000 1.081 146 H CA 0.817 56.811 56.048 -0.090 0.000 1.345 146 H CB 0.274 30.028 29.762 -0.012 0.000 1.393 146 H HN 0.479 nan 8.280 nan 0.000 0.520 147 R N 0.499 120.893 120.500 -0.176 0.000 2.103 147 R HA -0.164 4.176 4.340 0.000 0.000 0.234 147 R C 1.759 177.935 176.300 -0.207 0.000 1.132 147 R CA 1.961 57.875 56.100 -0.311 0.000 0.925 147 R CB -0.387 29.523 30.300 -0.649 0.000 0.842 147 R HN 0.423 nan 8.270 nan 0.000 0.430 148 D N -0.278 120.034 120.400 -0.147 0.000 2.292 148 D HA -0.141 4.499 4.640 0.000 0.000 0.205 148 D C 1.531 177.731 176.300 -0.166 0.000 0.994 148 D CA 1.434 55.383 54.000 -0.084 0.000 0.897 148 D CB 0.028 40.810 40.800 -0.031 0.000 0.907 148 D HN 0.339 nan 8.370 nan 0.000 0.467 149 V N -4.585 115.187 119.914 -0.237 0.000 3.432 149 V HA 0.326 4.446 4.120 0.000 0.000 0.298 149 V C 0.222 176.264 176.094 -0.087 0.000 1.464 149 V CA -0.341 61.776 62.300 -0.305 0.000 1.046 149 V CB 0.144 31.416 31.823 -0.918 0.000 0.887 149 V HN -0.066 nan 8.190 nan 0.000 0.441 150 Q N 0.969 120.698 119.800 -0.118 0.000 2.545 150 Q HA 0.331 4.671 4.340 0.000 0.000 0.273 150 Q C -3.026 172.880 176.000 -0.156 0.000 0.975 150 Q CA -1.442 54.299 55.803 -0.105 0.000 0.876 150 Q CB 3.401 32.043 28.738 -0.160 0.000 1.472 150 Q HN 0.097 nan 8.270 nan 0.000 0.389 151 P HA -0.051 nan 4.420 nan 0.000 0.252 151 P C -0.655 176.569 177.300 -0.127 0.000 1.635 151 P CA 0.695 63.741 63.100 -0.090 0.000 1.206 151 P CB -0.183 31.489 31.700 -0.047 0.000 1.911 152 T N 1.748 116.190 114.554 -0.186 0.000 2.916 152 T HA 0.245 4.595 4.350 0.000 0.000 0.305 152 T C 0.692 175.303 174.700 -0.148 0.000 1.119 152 T CA -0.589 61.398 62.100 -0.188 0.000 1.008 152 T CB 1.360 70.011 68.868 -0.361 0.000 1.129 152 T HN -0.081 nan 8.240 nan 0.000 0.480 153 L N 3.807 124.993 121.223 -0.063 0.000 2.093 153 L HA 0.208 4.548 4.340 0.000 0.000 0.208 153 L C 1.677 178.530 176.870 -0.028 0.000 1.085 153 L CA 1.656 56.475 54.840 -0.034 0.000 0.755 153 L CB -0.456 41.619 42.059 0.027 0.000 0.904 153 L HN 0.808 nan 8.230 nan 0.000 0.435 154 S N -0.302 115.456 115.700 0.097 0.000 2.566 154 S HA 0.050 4.520 4.470 0.000 0.000 0.280 154 S C -1.581 173.004 174.600 -0.025 0.000 1.343 154 S CA -0.605 57.676 58.200 0.135 0.000 1.036 154 S CB 0.455 64.009 63.200 0.591 0.000 0.866 154 S HN 0.091 nan 8.310 nan 0.000 0.526 155 P HA 0.242 nan 4.420 nan 0.000 0.239 155 P C 0.521 177.332 177.300 -0.815 0.000 1.184 155 P CA 1.072 63.967 63.100 -0.341 0.000 0.760 155 P CB -0.553 31.004 31.700 -0.238 0.000 0.884 156 G N -0.379 108.113 108.800 -0.514 0.000 2.697 156 G HA2 -0.138 3.822 3.960 0.000 0.000 0.684 156 G HA3 -0.138 3.822 3.960 0.000 0.000 0.684 156 G C -0.188 174.618 174.900 -0.156 0.000 1.274 156 G CA -0.417 44.442 45.100 -0.403 0.000 0.806 156 G HN -0.115 nan 8.290 nan 0.000 0.644 157 D N 0.198 120.556 120.400 -0.071 0.000 2.156 157 D HA -0.136 4.504 4.640 0.000 0.000 0.190 157 D C 2.457 178.743 176.300 -0.024 0.000 0.998 157 D CA 1.693 55.684 54.000 -0.015 0.000 0.842 157 D CB 0.024 40.818 40.800 -0.010 0.000 0.974 157 D HN 0.520 nan 8.370 nan 0.000 0.447 158 R N -0.757 119.717 120.500 -0.042 0.000 2.249 158 R HA -0.083 4.257 4.340 0.000 0.000 0.230 158 R C 1.656 177.870 176.300 -0.143 0.000 1.121 158 R CA 0.607 56.667 56.100 -0.066 0.000 0.997 158 R CB -0.118 30.171 30.300 -0.018 0.000 0.867 158 R HN 0.185 nan 8.270 nan 0.000 0.465 159 L N -1.777 119.330 121.223 -0.194 0.000 2.575 159 L HA 0.099 4.439 4.340 0.000 0.000 0.228 159 L C 1.210 177.858 176.870 -0.370 0.000 1.075 159 L CA 1.009 55.627 54.840 -0.371 0.000 0.867 159 L CB -0.335 41.406 42.059 -0.530 0.000 1.097 159 L HN 0.082 nan 8.230 nan 0.000 0.485 160 Y N 0.526 120.609 120.300 -0.362 0.000 2.457 160 Y HA -0.017 4.534 4.550 0.000 0.000 0.292 160 Y C 2.312 178.004 175.900 -0.346 0.000 1.125 160 Y CA 1.556 59.449 58.100 -0.344 0.000 1.254 160 Y CB 0.107 38.426 38.460 -0.235 0.000 1.012 160 Y HN 0.393 nan 8.280 nan 0.000 0.555 161 E N -0.430 119.580 120.200 -0.317 0.000 2.047 161 E HA -0.168 4.182 4.350 0.000 0.000 0.191 161 E C 1.892 178.246 176.600 -0.410 0.000 0.987 161 E CA 1.465 57.663 56.400 -0.336 0.000 0.799 161 E CB -0.031 29.551 29.700 -0.197 0.000 0.752 161 E HN 0.334 nan 8.360 nan 0.000 0.449 162 I N 1.109 121.434 120.570 -0.408 0.000 2.277 162 I HA -0.185 3.985 4.170 0.000 0.000 0.243 162 I C 2.513 178.210 176.117 -0.699 0.000 1.094 162 I CA 0.746 61.783 61.300 -0.439 0.000 1.393 162 I CB -1.247 36.540 38.000 -0.355 0.000 1.078 162 I HN 0.229 nan 8.210 nan 0.000 0.417 163 I N 0.151 120.158 120.570 -0.939 0.000 2.502 163 I HA -0.260 3.910 4.170 0.000 0.000 0.258 163 I C 2.324 177.882 176.117 -0.932 0.000 1.172 163 I CA 1.464 62.000 61.300 -1.274 0.000 1.430 163 I CB -1.367 36.032 38.000 -1.001 0.000 1.086 163 I HN 0.190 nan 8.210 nan 0.000 0.440 164 Q N 0.823 120.053 119.800 -0.949 0.000 2.167 164 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 164 Q C 2.108 177.852 176.000 -0.427 0.000 0.970 164 Q CA 2.265 57.469 55.803 -0.997 0.000 0.855 164 Q CB -0.175 28.031 28.738 -0.887 0.000 0.911 164 Q HN 0.723 nan 8.270 nan 0.000 0.438 165 T N -0.473 113.898 114.554 -0.305 0.000 2.833 165 T HA -0.147 4.203 4.350 0.000 0.000 0.269 165 T C -0.126 174.656 174.700 0.138 0.000 1.054 165 T CA 0.406 62.466 62.100 -0.067 0.000 1.135 165 T CB -0.221 68.635 68.868 -0.019 0.000 0.869 165 T HN 0.256 nan 8.240 nan 0.000 0.466 166 W N 3.722 124.998 121.300 -0.040 0.000 2.417 166 W HA 0.220 4.880 4.660 0.000 0.000 0.332 166 W C 1.871 178.464 176.519 0.122 0.000 1.413 166 W CA -0.874 56.502 57.345 0.052 0.000 1.299 166 W CB -0.669 28.838 29.460 0.079 0.000 1.304 166 W HN 0.355 nan 8.180 nan 0.000 0.565 167 S N 2.292 118.183 115.700 0.318 0.000 2.393 167 S HA -0.346 4.124 4.470 0.000 0.000 0.235 167 S C 1.344 176.094 174.600 0.250 0.000 1.061 167 S CA 2.043 60.379 58.200 0.226 0.000 1.129 167 S CB -1.009 62.293 63.200 0.171 0.000 1.011 167 S HN 0.681 nan 8.310 nan 0.000 0.436 168 H N -0.624 118.505 119.070 0.098 0.000 2.563 168 H HA 0.085 4.641 4.556 0.000 0.000 0.272 168 H C 0.009 175.444 175.328 0.179 0.000 1.005 168 H CA 0.265 56.340 56.048 0.045 0.000 1.171 168 H CB -0.301 29.361 29.762 -0.167 0.000 1.351 168 H HN 0.576 nan 8.280 nan 0.000 0.602 169 Y N 3.255 123.703 120.300 0.247 0.000 2.697 169 Y HA -0.007 4.543 4.550 0.000 0.000 0.349 169 Y C 0.246 176.220 175.900 0.124 0.000 1.120 169 Y CA -0.634 57.573 58.100 0.179 0.000 1.468 169 Y CB -0.076 38.446 38.460 0.103 0.000 1.182 169 Y HN -0.040 nan 8.280 nan 0.000 0.525 170 R N 4.314 124.596 120.500 -0.363 0.000 2.459 170 R HA 0.578 4.918 4.340 0.000 0.000 0.281 170 R C -0.115 175.813 176.300 -0.619 0.000 1.050 170 R CA -0.009 55.901 56.100 -0.317 0.000 1.055 170 R CB 1.078 31.339 30.300 -0.065 0.000 1.045 170 R HN 0.814 nan 8.270 nan 0.000 0.495 171 A N 0.000 122.656 122.820 -0.274 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.938 52.037 -0.166 0.000 0.836 171 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486