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 3o4k_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 0.000 176.593 176.600 -0.012 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 D N -0.461 119.931 120.400 -0.013 0.000 2.547 2 D HA 0.296 4.935 4.640 -0.002 0.000 0.231 2 D C -1.825 174.467 176.300 -0.014 0.000 1.099 2 D CA -1.703 52.290 54.000 -0.012 0.000 0.901 2 D CB 0.979 41.774 40.800 -0.009 0.000 1.478 2 D HN -0.307 nan 8.370 nan 0.000 0.471 3 P HA -0.064 nan 4.420 nan 0.000 0.212 3 P C -1.452 175.838 177.300 -0.017 0.000 1.174 3 P CA 1.486 64.577 63.100 -0.015 0.000 0.934 3 P CB -1.730 29.964 31.700 -0.010 0.000 0.791 4 P HA 0.288 nan 4.420 nan 0.000 0.214 4 P C -0.323 176.970 177.300 -0.012 0.000 1.826 4 P CA -0.028 63.067 63.100 -0.008 0.000 0.977 4 P CB -0.386 31.314 31.700 0.002 0.000 1.930 5 A N 0.616 123.423 122.820 -0.021 0.000 2.503 5 A HA 0.371 4.690 4.320 -0.002 0.000 0.263 5 A C 0.700 178.267 177.584 -0.028 0.000 1.360 5 A CA -0.158 51.865 52.037 -0.024 0.000 0.969 5 A CB -0.998 17.986 19.000 -0.027 0.000 1.000 5 A HN 0.592 nan 8.150 nan 0.000 0.530 6 c N -3.753 114.833 118.600 -0.024 0.000 3.239 6 c HA 0.812 5.381 4.570 -0.002 0.000 0.317 6 c C 0.796 174.877 174.090 -0.014 0.000 1.310 6 c CA -0.570 55.743 56.329 -0.026 0.000 1.371 6 c CB 0.593 43.078 42.510 -0.043 0.000 1.714 6 c HN 1.334 nan 8.230 nan 0.000 0.473 7 G N 2.367 111.153 108.800 -0.024 0.000 2.983 7 G HA2 0.265 4.223 3.960 -0.002 0.000 0.234 7 G HA3 0.265 4.223 3.960 -0.002 0.000 0.234 7 G C 0.065 174.951 174.900 -0.024 0.000 0.734 7 G CA 0.317 45.398 45.100 -0.032 0.000 1.049 7 G HN 1.318 nan 8.290 nan 0.000 0.348 8 S N 0.413 116.089 115.700 -0.040 0.000 2.525 8 S HA 0.594 5.063 4.470 -0.002 0.000 0.278 8 S C 0.345 174.903 174.600 -0.069 0.000 1.234 8 S CA -0.306 57.870 58.200 -0.040 0.000 1.058 8 S CB 0.792 63.967 63.200 -0.041 0.000 0.983 8 S HN 0.479 nan 8.310 nan 0.000 0.495 9 I N 2.174 122.713 120.570 -0.051 0.000 2.608 9 I HA 0.349 4.518 4.170 -0.002 0.000 0.295 9 I C -0.715 175.360 176.117 -0.069 0.000 1.049 9 I CA -1.064 60.194 61.300 -0.071 0.000 1.063 9 I CB 2.067 40.073 38.000 0.010 0.000 1.248 9 I HN 0.223 nan 8.210 nan 0.000 0.424 10 V N 7.287 127.097 119.914 -0.173 0.000 2.427 10 V HA 0.178 4.297 4.120 -0.002 0.000 0.268 10 V C -1.801 174.364 176.094 0.119 0.000 1.046 10 V CA -1.274 60.957 62.300 -0.115 0.000 0.970 10 V CB 0.378 31.949 31.823 -0.420 0.000 1.001 10 V HN 0.556 nan 8.190 nan 0.000 0.476 11 P HA 0.169 nan 4.420 nan 0.000 0.272 11 P C 0.616 178.005 177.300 0.148 0.000 1.230 11 P CA -0.304 62.882 63.100 0.144 0.000 0.788 11 P CB 1.107 32.845 31.700 0.064 0.000 0.949 12 R N 0.796 121.303 120.500 0.012 0.000 2.096 12 R HA -0.168 4.171 4.340 -0.002 0.000 0.240 12 R C 2.493 178.458 176.300 -0.559 0.000 1.139 12 R CA 1.576 57.434 56.100 -0.403 0.000 0.952 12 R CB -0.347 29.794 30.300 -0.267 0.000 0.854 12 R HN 0.463 nan 8.270 nan 0.000 0.436 13 R N 0.686 121.037 120.500 -0.249 0.000 2.091 13 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 13 R C 2.134 178.359 176.300 -0.124 0.000 1.136 13 R CA 1.409 57.400 56.100 -0.182 0.000 0.959 13 R CB -0.351 29.896 30.300 -0.089 0.000 0.856 13 R HN 0.438 nan 8.270 nan 0.000 0.437 14 E N 0.158 120.338 120.200 -0.032 0.000 2.110 14 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 14 E C 1.282 177.994 176.600 0.188 0.000 0.988 14 E CA 1.133 57.581 56.400 0.079 0.000 0.804 14 E CB -0.023 29.750 29.700 0.122 0.000 0.745 14 E HN 0.509 nan 8.360 nan 0.000 0.458 15 W N 0.031 121.397 121.300 0.109 0.000 3.325 15 W HA 0.365 5.024 4.660 -0.002 0.000 0.370 15 W C -0.637 175.925 176.519 0.072 0.000 1.169 15 W CA -0.514 56.911 57.345 0.134 0.000 1.874 15 W CB -0.375 29.232 29.460 0.245 0.000 1.076 15 W HN -0.110 nan 8.180 nan 0.000 0.684 16 R N 1.048 121.477 120.500 -0.118 0.000 3.205 16 R HA -0.143 4.195 4.340 -0.002 0.000 0.249 16 R C 0.307 176.395 176.300 -0.352 0.000 0.937 16 R CA 0.692 56.683 56.100 -0.182 0.000 0.641 16 R CB -1.832 28.454 30.300 -0.023 0.000 1.114 16 R HN 0.291 nan 8.270 nan 0.000 0.451 17 A N 1.146 123.467 122.820 -0.830 0.000 2.340 17 A HA 0.524 4.843 4.320 -0.002 0.000 0.268 17 A C 0.717 178.062 177.584 -0.398 0.000 1.100 17 A CA -0.517 50.964 52.037 -0.927 0.000 0.803 17 A CB 0.545 18.545 19.000 -1.668 0.000 1.043 17 A HN 0.351 nan 8.150 nan 0.000 0.488 18 L N 1.234 122.329 121.223 -0.212 0.000 2.452 18 L HA 0.351 4.690 4.340 -0.002 0.000 0.267 18 L C 1.123 177.926 176.870 -0.112 0.000 1.188 18 L CA -0.296 54.480 54.840 -0.108 0.000 0.821 18 L CB 0.722 42.762 42.059 -0.031 0.000 1.102 18 L HN 0.826 nan 8.230 nan 0.000 0.470 19 A N 2.379 125.152 122.820 -0.079 0.000 2.477 19 A HA 0.238 4.557 4.320 -0.002 0.000 0.246 19 A C 0.310 177.874 177.584 -0.033 0.000 1.078 19 A CA -0.051 51.947 52.037 -0.065 0.000 0.770 19 A CB 0.440 19.411 19.000 -0.049 0.000 1.011 19 A HN 0.670 nan 8.150 nan 0.000 0.494 20 S N 0.859 116.542 115.700 -0.028 0.000 2.585 20 S HA 0.181 4.650 4.470 -0.002 0.000 0.273 20 S C 0.653 175.251 174.600 -0.002 0.000 1.339 20 S CA -0.038 58.159 58.200 -0.004 0.000 1.028 20 S CB 0.499 63.697 63.200 -0.004 0.000 0.906 20 S HN 0.709 nan 8.310 nan 0.000 0.528 21 E N 1.045 121.250 120.200 0.008 0.000 2.562 21 E HA 0.161 4.510 4.350 -0.002 0.000 0.214 21 E C -0.359 176.240 176.600 -0.001 0.000 0.979 21 E CA -0.221 56.181 56.400 0.005 0.000 1.002 21 E CB 0.526 30.233 29.700 0.013 0.000 1.048 21 E HN 0.657 nan 8.360 nan 0.000 0.488 22 c N 1.245 119.842 118.600 -0.005 0.000 2.653 22 c HA 0.201 4.770 4.570 -0.002 0.000 0.421 22 c C 1.542 175.624 174.090 -0.015 0.000 1.334 22 c CA -0.101 56.217 56.329 -0.018 0.000 1.885 22 c CB -0.137 42.356 42.510 -0.027 0.000 2.645 22 c HN 0.424 nan 8.230 nan 0.000 0.601 23 R N 0.090 120.580 120.500 -0.017 0.000 2.513 23 R HA 0.105 4.444 4.340 -0.002 0.000 0.245 23 R C 0.039 176.334 176.300 -0.010 0.000 0.908 23 R CA -0.283 55.811 56.100 -0.010 0.000 1.023 23 R CB 0.264 30.559 30.300 -0.008 0.000 1.338 23 R HN 0.725 nan 8.270 nan 0.000 0.575 24 E N 2.599 122.788 120.200 -0.018 0.000 2.415 24 E HA 0.040 4.389 4.350 -0.002 0.000 0.263 24 E C -0.291 176.307 176.600 -0.004 0.000 0.995 24 E CA 0.535 56.925 56.400 -0.016 0.000 0.915 24 E CB 0.773 30.454 29.700 -0.031 0.000 0.951 24 E HN 0.061 nan 8.360 nan 0.000 0.449 25 R N 2.299 122.804 120.500 0.007 0.000 2.643 25 R HA 0.507 4.846 4.340 -0.002 0.000 0.272 25 R C -0.104 176.217 176.300 0.035 0.000 0.995 25 R CA -0.814 55.300 56.100 0.024 0.000 1.032 25 R CB 1.058 31.375 30.300 0.027 0.000 1.126 25 R HN 0.335 nan 8.270 nan 0.000 0.505 26 L N 0.425 121.683 121.223 0.058 0.000 2.360 26 L HA 0.373 4.712 4.340 -0.002 0.000 0.271 26 L C 0.003 176.914 176.870 0.068 0.000 1.057 26 L CA -0.581 54.304 54.840 0.075 0.000 0.803 26 L CB 1.962 44.090 42.059 0.117 0.000 1.207 26 L HN 0.564 nan 8.230 nan 0.000 0.445 27 T N 1.904 116.496 114.554 0.063 0.000 2.738 27 T HA 0.318 4.667 4.350 -0.002 0.000 0.298 27 T C -0.092 174.640 174.700 0.054 0.000 0.962 27 T CA -0.595 61.534 62.100 0.049 0.000 0.972 27 T CB 0.310 69.200 68.868 0.037 0.000 0.928 27 T HN 0.498 nan 8.240 nan 0.000 0.474 28 R N 3.662 124.188 120.500 0.044 0.000 2.500 28 R HA 0.597 4.935 4.340 -0.002 0.000 0.275 28 R C -2.435 173.871 176.300 0.010 0.000 1.051 28 R CA -1.638 54.479 56.100 0.029 0.000 1.088 28 R CB -0.123 30.185 30.300 0.013 0.000 1.063 28 R HN 0.276 nan 8.270 nan 0.000 0.511 29 P HA 0.087 nan 4.420 nan 0.000 0.280 29 P C -0.590 176.723 177.300 0.021 0.000 1.244 29 P CA -0.498 62.597 63.100 -0.008 0.000 0.784 29 P CB 1.292 32.978 31.700 -0.023 0.000 0.913 30 V N 4.562 124.502 119.914 0.042 0.000 2.583 30 V HA 0.162 4.281 4.120 -0.002 0.000 0.287 30 V C 2.084 178.216 176.094 0.063 0.000 1.051 30 V CA -0.063 62.291 62.300 0.091 0.000 1.010 30 V CB 0.987 32.908 31.823 0.164 0.000 0.988 30 V HN 0.673 nan 8.190 nan 0.000 0.478 31 R N 2.566 123.079 120.500 0.021 0.000 2.189 31 R HA 0.118 4.457 4.340 -0.002 0.000 0.203 31 R C -0.415 175.736 176.300 -0.248 0.000 1.012 31 R CA 0.465 56.458 56.100 -0.179 0.000 1.015 31 R CB 0.286 30.322 30.300 -0.440 0.000 0.938 31 R HN 0.661 nan 8.270 nan 0.000 0.472 32 Y N -0.697 119.781 120.300 0.296 0.000 2.468 32 Y HA 0.473 5.022 4.550 -0.001 0.000 0.342 32 Y C -0.513 175.585 175.900 0.330 0.000 1.021 32 Y CA -1.019 57.297 58.100 0.359 0.000 1.079 32 Y CB 2.225 40.973 38.460 0.480 0.000 1.226 32 Y HN -0.360 nan 8.280 nan 0.000 0.460 33 V N 3.412 123.618 119.914 0.488 0.000 2.531 33 V HA 0.473 4.592 4.120 -0.002 0.000 0.301 33 V C -0.974 175.309 176.094 0.315 0.000 1.034 33 V CA -0.908 61.606 62.300 0.355 0.000 0.865 33 V CB 1.823 33.833 31.823 0.311 0.000 0.995 33 V HN 0.535 nan 8.190 nan 0.000 0.424 34 V N 5.627 125.686 119.914 0.242 0.000 2.357 34 V HA 0.429 4.548 4.120 -0.002 0.000 0.284 34 V C -0.088 176.083 176.094 0.127 0.000 1.018 34 V CA -0.676 61.727 62.300 0.173 0.000 0.841 34 V CB 1.775 33.716 31.823 0.195 0.000 0.991 34 V HN 0.591 nan 8.190 nan 0.000 0.437 35 V N 5.221 125.224 119.914 0.149 0.000 2.406 35 V HA 0.600 4.718 4.120 -0.002 0.000 0.272 35 V C 0.486 176.654 176.094 0.124 0.000 1.043 35 V CA 0.096 62.484 62.300 0.147 0.000 0.915 35 V CB 1.329 33.217 31.823 0.109 0.000 0.988 35 V HN 1.064 nan 8.190 nan 0.000 0.466 36 S N 3.788 119.561 115.700 0.122 0.000 2.740 36 S HA 0.822 5.291 4.470 -0.002 0.000 0.300 36 S C -0.958 173.789 174.600 0.246 0.000 1.147 36 S CA -0.785 57.512 58.200 0.161 0.000 0.871 36 S CB 2.362 65.623 63.200 0.102 0.000 1.173 36 S HN 0.955 nan 8.310 nan 0.000 0.510 37 H N -1.482 117.705 119.070 0.195 0.000 2.768 37 H HA 0.555 5.109 4.556 -0.003 0.000 0.371 37 H C 0.674 176.110 175.328 0.180 0.000 1.151 37 H CA -0.309 55.886 56.048 0.246 0.000 1.165 37 H CB 0.499 30.501 29.762 0.400 0.000 1.722 37 H HN 0.717 nan 8.280 nan 0.000 0.543 38 T N -1.398 113.247 114.554 0.152 0.000 3.051 38 T HA 0.160 4.509 4.350 -0.002 0.000 0.269 38 T C 1.475 176.150 174.700 -0.043 0.000 1.127 38 T CA 0.926 63.100 62.100 0.123 0.000 1.107 38 T CB -0.614 68.318 68.868 0.107 0.000 0.898 38 T HN 1.387 nan 8.240 nan 0.000 0.517 39 A N -0.017 122.512 122.820 -0.484 0.000 3.153 39 A HA -0.027 4.292 4.320 -0.002 0.000 0.265 39 A C 1.118 178.530 177.584 -0.287 0.000 1.212 39 A CA 1.353 53.005 52.037 -0.641 0.000 1.018 39 A CB -2.201 16.618 19.000 -0.301 0.000 1.130 39 A HN 1.149 nan 8.150 nan 0.000 0.873 40 G N -0.703 107.983 108.800 -0.190 0.000 2.940 40 G HA2 0.645 4.604 3.960 -0.002 0.000 0.164 40 G HA3 0.645 4.604 3.960 -0.002 0.000 0.164 40 G C 0.363 175.178 174.900 -0.143 0.000 1.326 40 G CA 0.566 45.585 45.100 -0.134 0.000 1.020 40 G HN 1.673 nan 8.290 nan 0.000 0.586 41 S N -0.777 114.842 115.700 -0.134 0.000 2.601 41 S HA 0.454 4.923 4.470 -0.002 0.000 0.271 41 S C -0.043 174.470 174.600 -0.146 0.000 1.305 41 S CA -0.491 57.597 58.200 -0.187 0.000 1.022 41 S CB 0.793 63.865 63.200 -0.213 0.000 0.940 41 S HN 0.913 nan 8.310 nan 0.000 0.525 42 H N -1.343 117.679 119.070 -0.080 0.000 2.499 42 H HA 0.768 5.322 4.556 -0.002 0.000 0.352 42 H C 0.178 175.497 175.328 -0.015 0.000 1.237 42 H CA -1.063 54.969 56.048 -0.026 0.000 1.343 42 H CB 0.420 30.187 29.762 0.007 0.000 1.578 42 H HN 0.965 nan 8.280 nan 0.000 0.577 43 c N 0.538 119.223 118.600 0.142 0.000 2.994 43 c HA 0.567 5.136 4.570 -0.002 0.000 0.304 43 c C -0.594 173.578 174.090 0.137 0.000 1.273 43 c CA -0.503 55.866 56.329 0.066 0.000 1.537 43 c CB 1.924 44.424 42.510 -0.018 0.000 2.001 43 c HN 1.075 nan 8.230 nan 0.000 0.471 44 D N -0.045 120.418 120.400 0.106 0.000 2.712 44 D HA 0.241 4.880 4.640 -0.002 0.000 0.300 44 D C -0.073 176.275 176.300 0.081 0.000 1.521 44 D CA 0.300 54.365 54.000 0.109 0.000 0.790 44 D CB -0.016 40.860 40.800 0.126 0.000 1.155 44 D HN 1.040 nan 8.370 nan 0.000 0.456 45 T N -4.014 110.584 114.554 0.073 0.000 2.932 45 T HA 0.454 4.803 4.350 -0.002 0.000 0.318 45 T C -2.599 172.154 174.700 0.088 0.000 1.265 45 T CA -1.470 60.672 62.100 0.070 0.000 1.036 45 T CB 2.465 71.364 68.868 0.053 0.000 1.209 45 T HN -0.422 nan 8.240 nan 0.000 0.484 46 P HA -0.080 nan 4.420 nan 0.000 0.217 46 P C 1.591 178.972 177.300 0.135 0.000 1.148 46 P CA 1.750 64.940 63.100 0.149 0.000 0.828 46 P CB -0.101 31.664 31.700 0.108 0.000 0.783 47 A N -0.155 122.716 122.820 0.085 0.000 1.841 47 A HA -0.172 4.147 4.320 -0.002 0.000 0.214 47 A C 2.397 180.004 177.584 0.040 0.000 1.195 47 A CA 2.373 54.449 52.037 0.064 0.000 0.611 47 A CB -1.555 17.473 19.000 0.047 0.000 0.835 47 A HN 0.322 nan 8.150 nan 0.000 0.443 48 S N -0.855 114.858 115.700 0.022 0.000 2.383 48 S HA -0.177 4.292 4.470 -0.002 0.000 0.227 48 S C 1.932 176.496 174.600 -0.060 0.000 1.026 48 S CA 1.359 59.552 58.200 -0.012 0.000 0.981 48 S CB -1.257 61.937 63.200 -0.010 0.000 0.818 48 S HN 0.552 nan 8.310 nan 0.000 0.472 49 c N 2.133 120.694 118.600 -0.064 0.000 2.440 49 c HA 0.252 4.821 4.570 -0.002 0.000 0.278 49 c C 3.299 177.096 174.090 -0.488 0.000 1.295 49 c CA 0.462 56.644 56.329 -0.245 0.000 1.738 49 c CB -1.709 40.708 42.510 -0.155 0.000 1.987 49 c HN 0.757 nan 8.230 nan 0.000 0.492 50 A N -0.001 122.702 122.820 -0.195 0.000 1.930 50 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 50 A C 2.081 179.639 177.584 -0.043 0.000 1.175 50 A CA 2.029 54.029 52.037 -0.063 0.000 0.627 50 A CB -0.602 18.536 19.000 0.231 0.000 0.815 50 A HN 0.574 nan 8.150 nan 0.000 0.443 51 Q N -0.682 119.096 119.800 -0.036 0.000 2.119 51 Q HA -0.190 4.149 4.340 -0.002 0.000 0.201 51 Q C 2.126 178.084 176.000 -0.069 0.000 0.972 51 Q CA 2.115 57.911 55.803 -0.012 0.000 0.847 51 Q CB -0.337 28.394 28.738 -0.012 0.000 0.903 51 Q HN 0.593 nan 8.270 nan 0.000 0.433 52 Q N -0.456 119.251 119.800 -0.156 0.000 2.119 52 Q HA 0.046 4.385 4.340 -0.002 0.000 0.201 52 Q C 1.772 177.630 176.000 -0.237 0.000 0.972 52 Q CA 1.751 57.448 55.803 -0.176 0.000 0.847 52 Q CB -0.608 28.014 28.738 -0.193 0.000 0.903 52 Q HN 0.450 nan 8.270 nan 0.000 0.433 53 A N -0.131 122.435 122.820 -0.424 0.000 1.969 53 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 53 A C 2.032 179.446 177.584 -0.282 0.000 1.169 53 A CA 1.483 53.136 52.037 -0.640 0.000 0.635 53 A CB -0.501 17.688 19.000 -1.351 0.000 0.810 53 A HN 0.512 nan 8.150 nan 0.000 0.445 54 Q N -0.435 119.401 119.800 0.060 0.000 2.119 54 Q HA -0.157 4.182 4.340 -0.002 0.000 0.201 54 Q C 1.600 177.682 176.000 0.136 0.000 0.972 54 Q CA 1.431 57.415 55.803 0.302 0.000 0.847 54 Q CB -0.063 28.822 28.738 0.245 0.000 0.903 54 Q HN 0.668 nan 8.270 nan 0.000 0.433 55 N N -0.421 118.302 118.700 0.038 0.000 2.171 55 N HA -0.115 4.624 4.740 -0.002 0.000 0.184 55 N C 1.795 177.323 175.510 0.030 0.000 1.021 55 N CA 0.956 54.021 53.050 0.024 0.000 0.854 55 N CB -0.333 38.146 38.487 -0.014 0.000 0.994 55 N HN 0.048 nan 8.380 nan 0.000 0.426 56 V N 1.683 121.584 119.914 -0.023 0.000 2.295 56 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 56 V C 2.589 178.559 176.094 -0.206 0.000 1.049 56 V CA 1.653 63.912 62.300 -0.069 0.000 1.024 56 V CB -0.599 31.168 31.823 -0.093 0.000 0.648 56 V HN 0.385 nan 8.190 nan 0.000 0.447 57 Q N -0.489 119.263 119.800 -0.079 0.000 2.124 57 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 57 Q C 2.488 178.521 176.000 0.056 0.000 0.977 57 Q CA 2.051 57.858 55.803 0.006 0.000 0.850 57 Q CB -0.202 28.703 28.738 0.278 0.000 0.901 57 Q HN 0.599 nan 8.270 nan 0.000 0.429 58 S N -0.439 115.315 115.700 0.091 0.000 2.353 58 S HA -0.211 4.258 4.470 -0.002 0.000 0.222 58 S C 1.785 176.464 174.600 0.132 0.000 1.035 58 S CA 1.400 59.659 58.200 0.098 0.000 1.025 58 S CB -0.626 62.626 63.200 0.087 0.000 0.902 58 S HN 0.660 nan 8.310 nan 0.000 0.440 59 Y N 2.025 122.324 120.300 -0.001 0.000 2.128 59 Y HA -0.195 4.353 4.550 -0.002 0.000 0.284 59 Y C 2.094 178.012 175.900 0.030 0.000 1.154 59 Y CA 2.249 60.358 58.100 0.014 0.000 1.149 59 Y CB -1.287 37.201 38.460 0.048 0.000 0.976 59 Y HN 0.572 nan 8.280 nan 0.000 0.505 60 H N -1.814 117.064 119.070 -0.320 0.000 2.389 60 H HA -0.081 4.474 4.556 -0.002 0.000 0.299 60 H C 2.236 177.394 175.328 -0.283 0.000 1.081 60 H CA 1.187 56.904 56.048 -0.552 0.000 1.345 60 H CB 0.147 29.764 29.762 -0.242 0.000 1.393 60 H HN 0.279 nan 8.280 nan 0.000 0.520 61 V N 0.777 120.726 119.914 0.059 0.000 2.426 61 V HA -0.120 3.999 4.120 -0.002 0.000 0.242 61 V C 2.358 178.469 176.094 0.028 0.000 1.036 61 V CA 1.063 63.407 62.300 0.074 0.000 1.044 61 V CB -0.078 31.799 31.823 0.091 0.000 0.688 61 V HN 0.290 nan 8.190 nan 0.000 0.462 62 R N 1.013 121.532 120.500 0.031 0.000 2.055 62 R HA -0.035 4.304 4.340 -0.002 0.000 0.228 62 R C 1.965 178.270 176.300 0.009 0.000 1.143 62 R CA 1.896 58.014 56.100 0.030 0.000 0.945 62 R CB -1.173 29.156 30.300 0.049 0.000 0.841 62 R HN 0.645 nan 8.270 nan 0.000 0.429 63 N N 0.394 119.106 118.700 0.019 0.000 2.173 63 N HA 0.005 4.744 4.740 -0.002 0.000 0.184 63 N C 1.773 177.210 175.510 -0.122 0.000 1.025 63 N CA 0.618 53.676 53.050 0.013 0.000 0.852 63 N CB -0.011 38.593 38.487 0.197 0.000 0.998 63 N HN 0.043 nan 8.380 nan 0.000 0.427 64 L N -0.147 120.866 121.223 -0.351 0.000 2.509 64 L HA 0.227 4.565 4.340 -0.002 0.000 0.222 64 L C 1.037 177.697 176.870 -0.350 0.000 1.123 64 L CA 0.099 54.592 54.840 -0.577 0.000 0.856 64 L CB -0.278 40.938 42.059 -1.404 0.000 0.985 64 L HN 0.282 nan 8.230 nan 0.000 0.456 65 G N -0.819 107.886 108.800 -0.159 0.000 2.176 65 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.252 65 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.252 65 G C -0.247 174.777 174.900 0.207 0.000 1.024 65 G CA -0.347 44.769 45.100 0.025 0.000 0.755 65 G HN 0.150 nan 8.290 nan 0.000 0.507 66 W N -0.859 120.415 121.300 -0.043 0.000 2.283 66 W HA 0.526 5.185 4.660 -0.002 0.000 0.341 66 W C 1.948 178.457 176.519 -0.017 0.000 1.206 66 W CA -1.146 56.174 57.345 -0.042 0.000 1.294 66 W CB -0.062 29.359 29.460 -0.065 0.000 1.154 66 W HN 0.531 nan 8.180 nan 0.000 0.613 67 c N -1.227 117.476 118.600 0.172 0.000 2.419 67 c HA -0.012 4.557 4.570 -0.002 0.000 0.283 67 c C 0.404 174.550 174.090 0.093 0.000 1.373 67 c CA 0.920 57.301 56.329 0.087 0.000 1.781 67 c CB -1.204 41.318 42.510 0.020 0.000 1.886 67 c HN 0.609 nan 8.230 nan 0.000 0.520 68 D N -2.063 118.423 120.400 0.143 0.000 2.764 68 D HA 0.240 4.879 4.640 -0.002 0.000 0.293 68 D C -1.017 175.414 176.300 0.218 0.000 1.287 68 D CA -0.362 53.721 54.000 0.137 0.000 0.768 68 D CB 1.324 42.169 40.800 0.075 0.000 1.288 68 D HN 0.085 nan 8.370 nan 0.000 0.426 69 V N 1.602 121.631 119.914 0.192 0.000 2.694 69 V HA 0.382 4.501 4.120 -0.002 0.000 0.306 69 V C 1.627 177.845 176.094 0.206 0.000 1.054 69 V CA 1.487 63.890 62.300 0.172 0.000 1.161 69 V CB 0.873 32.751 31.823 0.092 0.000 0.916 69 V HN 0.711 nan 8.190 nan 0.000 0.490 70 G N 5.718 114.755 108.800 0.395 0.000 2.450 70 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.220 70 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.220 70 G C 0.296 175.186 174.900 -0.017 0.000 1.130 70 G CA 0.680 45.828 45.100 0.080 0.000 0.760 70 G HN 0.749 nan 8.290 nan 0.000 0.557 71 Y N 0.428 120.862 120.300 0.224 0.000 2.336 71 Y HA 0.255 4.804 4.550 -0.002 0.000 0.331 71 Y C 1.527 177.382 175.900 -0.076 0.000 1.211 71 Y CA -1.047 57.089 58.100 0.060 0.000 1.346 71 Y CB 0.427 38.907 38.460 0.033 0.000 1.271 71 Y HN -0.098 nan 8.280 nan 0.000 0.538 72 N N 0.931 119.613 118.700 -0.030 0.000 2.250 72 N HA -0.027 4.712 4.740 -0.002 0.000 0.181 72 N C -0.755 174.280 175.510 -0.791 0.000 1.017 72 N CA 1.193 54.020 53.050 -0.372 0.000 0.866 72 N CB 0.113 38.427 38.487 -0.288 0.000 0.985 72 N HN 0.410 nan 8.380 nan 0.000 0.429 73 F N -0.345 119.543 119.950 -0.102 0.000 2.631 73 F HA 0.455 4.980 4.527 -0.002 0.000 0.308 73 F C -0.890 174.836 175.800 -0.124 0.000 1.097 73 F CA -0.866 57.044 58.000 -0.149 0.000 0.952 73 F CB 1.356 40.183 39.000 -0.288 0.000 1.307 73 F HN -0.330 nan 8.300 nan 0.000 0.450 74 L N 3.821 125.092 121.223 0.079 0.000 2.362 74 L HA 0.623 4.962 4.340 -0.002 0.000 0.271 74 L C -1.027 175.805 176.870 -0.064 0.000 1.002 74 L CA -0.533 54.273 54.840 -0.057 0.000 0.818 74 L CB 1.811 43.808 42.059 -0.103 0.000 1.298 74 L HN 0.302 nan 8.230 nan 0.000 0.420 75 I N 1.864 122.300 120.570 -0.223 0.000 2.355 75 I HA 0.495 4.664 4.170 -0.002 0.000 0.288 75 I C 0.640 176.677 176.117 -0.134 0.000 0.999 75 I CA -0.268 60.854 61.300 -0.296 0.000 1.163 75 I CB 1.044 38.523 38.000 -0.868 0.000 1.316 75 I HN 0.647 nan 8.210 nan 0.000 0.454 76 G N 4.193 113.019 108.800 0.044 0.000 2.477 76 G HA2 0.367 4.326 3.960 -0.002 0.000 0.304 76 G HA3 0.367 4.326 3.960 -0.002 0.000 0.304 76 G C 0.360 175.319 174.900 0.099 0.000 1.175 76 G CA -0.338 44.810 45.100 0.081 0.000 0.907 76 G HN 0.683 nan 8.290 nan 0.000 0.509 77 E N -0.124 120.158 120.200 0.136 0.000 2.511 77 E HA -0.071 4.278 4.350 -0.002 0.000 0.196 77 E C 0.965 177.631 176.600 0.110 0.000 1.066 77 E CA 0.406 56.891 56.400 0.142 0.000 0.871 77 E CB 0.325 30.132 29.700 0.178 0.000 0.863 77 E HN 0.640 nan 8.360 nan 0.000 0.520 78 D N -0.425 120.042 120.400 0.112 0.000 2.363 78 D HA -0.032 4.607 4.640 -0.002 0.000 0.220 78 D C 1.324 177.667 176.300 0.072 0.000 0.994 78 D CA 0.757 54.816 54.000 0.098 0.000 0.890 78 D CB -0.045 40.831 40.800 0.127 0.000 0.906 78 D HN 0.158 nan 8.370 nan 0.000 0.530 79 G N -0.110 108.728 108.800 0.063 0.000 2.143 79 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.249 79 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.249 79 G C -0.080 174.815 174.900 -0.009 0.000 0.981 79 G CA 0.315 45.431 45.100 0.026 0.000 0.665 79 G HN 0.406 nan 8.290 nan 0.000 0.528 80 L N -0.098 121.125 121.223 -0.001 0.000 2.330 80 L HA 0.764 5.102 4.340 -0.002 0.000 0.271 80 L C 0.429 177.219 176.870 -0.135 0.000 1.013 80 L CA -1.446 53.332 54.840 -0.102 0.000 0.816 80 L CB 2.078 44.035 42.059 -0.171 0.000 1.287 80 L HN -0.083 nan 8.230 nan 0.000 0.435 81 V N 1.201 120.971 119.914 -0.241 0.000 2.472 81 V HA 0.336 4.455 4.120 -0.002 0.000 0.290 81 V C -0.988 174.905 176.094 -0.335 0.000 1.037 81 V CA -0.502 61.681 62.300 -0.196 0.000 0.908 81 V CB 1.453 33.154 31.823 -0.204 0.000 0.985 81 V HN 0.392 nan 8.190 nan 0.000 0.454 82 Y N 1.831 122.083 120.300 -0.081 0.000 2.335 82 Y HA 0.341 4.890 4.550 -0.002 0.000 0.338 82 Y C 0.564 176.492 175.900 0.047 0.000 0.977 82 Y CA -0.531 57.498 58.100 -0.117 0.000 1.114 82 Y CB 1.369 39.553 38.460 -0.461 0.000 1.182 82 Y HN 0.660 nan 8.280 nan 0.000 0.463 83 E N 2.645 123.021 120.200 0.293 0.000 2.328 83 E HA 0.225 4.574 4.350 -0.002 0.000 0.265 83 E C 0.211 176.957 176.600 0.243 0.000 1.057 83 E CA 0.089 56.647 56.400 0.263 0.000 0.916 83 E CB 0.483 30.341 29.700 0.264 0.000 0.993 83 E HN 0.938 nan 8.360 nan 0.000 0.446 84 G N 4.075 112.807 108.800 -0.112 0.000 3.365 84 G HA2 0.030 3.989 3.960 -0.002 0.000 0.185 84 G HA3 0.030 3.989 3.960 -0.002 0.000 0.185 84 G C 0.634 175.458 174.900 -0.127 0.000 1.565 84 G CA -0.413 44.669 45.100 -0.029 0.000 0.984 84 G HN 0.594 nan 8.290 nan 0.000 0.604 85 R N 0.258 120.652 120.500 -0.178 0.000 2.280 85 R HA 0.230 4.569 4.340 -0.002 0.000 0.207 85 R C 1.297 177.448 176.300 -0.248 0.000 1.043 85 R CA 0.643 56.656 56.100 -0.144 0.000 1.006 85 R CB -0.401 29.851 30.300 -0.080 0.000 0.885 85 R HN 0.828 nan 8.270 nan 0.000 0.467 86 G N -0.121 108.327 108.800 -0.587 0.000 2.698 86 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.225 86 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.225 86 G C -0.085 174.584 174.900 -0.385 0.000 1.345 86 G CA -0.230 44.484 45.100 -0.643 0.000 0.871 86 G HN 0.380 nan 8.290 nan 0.000 0.540 87 W N -0.009 121.317 121.300 0.045 0.000 2.584 87 W HA 0.147 4.806 4.660 -0.002 0.000 0.264 87 W C 2.278 178.840 176.519 0.071 0.000 1.264 87 W CA 0.797 58.230 57.345 0.146 0.000 1.306 87 W CB 0.040 29.608 29.460 0.179 0.000 1.110 87 W HN 0.563 nan 8.180 nan 0.000 0.606 88 N N -0.565 118.283 118.700 0.247 0.000 2.220 88 N HA 0.079 4.818 4.740 -0.002 0.000 0.195 88 N C -0.029 175.535 175.510 0.089 0.000 1.123 88 N CA 0.054 53.197 53.050 0.155 0.000 0.874 88 N CB 0.469 39.033 38.487 0.129 0.000 0.995 88 N HN -0.174 nan 8.380 nan 0.000 0.498 89 I N 1.388 121.991 120.570 0.055 0.000 2.377 89 I HA 0.173 4.342 4.170 -0.002 0.000 0.293 89 I C 0.378 176.511 176.117 0.027 0.000 0.987 89 I CA -0.973 60.341 61.300 0.024 0.000 1.185 89 I CB 1.440 39.436 38.000 -0.006 0.000 1.341 89 I HN 0.032 nan 8.210 nan 0.000 0.455 90 K N 3.728 124.139 120.400 0.018 0.000 2.451 90 K HA 0.264 4.583 4.320 -0.002 0.000 0.280 90 K C 0.358 176.953 176.600 -0.008 0.000 1.020 90 K CA 0.057 56.354 56.287 0.017 0.000 1.008 90 K CB 0.622 33.112 32.500 -0.016 0.000 0.917 90 K HN 0.903 nan 8.250 nan 0.000 0.478 91 G N 1.603 110.432 108.800 0.048 0.000 2.535 91 G HA2 0.582 4.541 3.960 -0.002 0.000 0.303 91 G HA3 0.582 4.541 3.960 -0.002 0.000 0.303 91 G C -1.186 173.635 174.900 -0.132 0.000 1.237 91 G CA -0.640 44.496 45.100 0.060 0.000 0.986 91 G HN 0.676 nan 8.290 nan 0.000 0.494 92 A N -0.307 122.388 122.820 -0.209 0.000 2.893 92 A HA 0.622 4.941 4.320 -0.002 0.000 0.333 92 A C -0.087 177.345 177.584 -0.254 0.000 1.152 92 A CA -0.317 51.419 52.037 -0.502 0.000 0.782 92 A CB -0.063 18.238 19.000 -1.166 0.000 1.108 92 A HN 1.083 nan 8.150 nan 0.000 0.469 93 H N -2.101 116.935 119.070 -0.057 0.000 3.935 93 H HA 0.550 5.105 4.556 -0.002 0.000 0.264 93 H C 0.460 175.797 175.328 0.015 0.000 1.148 93 H CA 0.684 56.764 56.048 0.054 0.000 1.177 93 H CB 0.474 30.347 29.762 0.185 0.000 1.511 93 H HN 0.555 nan 8.280 nan 0.000 0.745 94 A N 0.646 123.297 122.820 -0.281 0.000 2.622 94 A HA 0.700 5.019 4.320 -0.002 0.000 0.283 94 A C 0.978 178.631 177.584 0.115 0.000 0.998 94 A CA 0.211 52.270 52.037 0.038 0.000 0.985 94 A CB -0.135 18.931 19.000 0.110 0.000 1.236 94 A HN 1.119 nan 8.150 nan 0.000 0.559 95 G N 0.288 109.103 108.800 0.025 0.000 2.662 95 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.686 95 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.686 95 G C -1.662 173.241 174.900 0.007 0.000 1.271 95 G CA -0.208 44.924 45.100 0.053 0.000 0.816 95 G HN 0.109 nan 8.290 nan 0.000 0.608 96 P HA -0.073 nan 4.420 nan 0.000 0.221 96 P C 1.512 178.776 177.300 -0.060 0.000 1.145 96 P CA 2.065 65.139 63.100 -0.044 0.000 0.795 96 P CB 0.033 31.712 31.700 -0.035 0.000 0.775 97 T N -1.942 112.584 114.554 -0.046 0.000 2.894 97 T HA -0.031 4.318 4.350 -0.002 0.000 0.258 97 T C 1.221 175.703 174.700 -0.362 0.000 1.043 97 T CA 1.065 63.042 62.100 -0.204 0.000 1.141 97 T CB -0.541 68.195 68.868 -0.219 0.000 0.873 97 T HN 0.193 nan 8.240 nan 0.000 0.449 98 W N 1.609 122.874 121.300 -0.058 0.000 2.996 98 W HA 0.311 4.970 4.660 -0.002 0.000 0.270 98 W C 1.975 178.467 176.519 -0.045 0.000 1.280 98 W CA -0.637 56.682 57.345 -0.042 0.000 1.549 98 W CB -0.337 29.112 29.460 -0.020 0.000 1.079 98 W HN 0.110 nan 8.180 nan 0.000 0.629 99 N N 1.291 120.004 118.700 0.021 0.000 2.084 99 N HA -0.124 4.615 4.740 -0.002 0.000 0.190 99 N C -0.773 174.749 175.510 0.019 0.000 1.030 99 N CA 1.558 54.554 53.050 -0.090 0.000 0.849 99 N CB -1.976 36.398 38.487 -0.188 0.000 1.012 99 N HN 0.098 nan 8.380 nan 0.000 0.423 100 P HA 0.020 nan 4.420 nan 0.000 0.242 100 P C 0.792 178.128 177.300 0.059 0.000 1.197 100 P CA 0.904 64.012 63.100 0.014 0.000 0.765 100 P CB -0.136 31.548 31.700 -0.026 0.000 0.936 101 I N -4.063 116.569 120.570 0.104 0.000 3.994 101 I HA 0.336 4.505 4.170 -0.002 0.000 0.323 101 I C -0.023 176.303 176.117 0.348 0.000 1.501 101 I CA -0.567 60.842 61.300 0.181 0.000 1.112 101 I CB 0.414 38.487 38.000 0.122 0.000 1.254 101 I HN -0.171 nan 8.210 nan 0.000 0.495 102 S N 0.518 116.436 115.700 0.363 0.000 2.671 102 S HA 0.697 5.166 4.470 -0.002 0.000 0.277 102 S C -1.048 173.791 174.600 0.398 0.000 1.165 102 S CA -0.755 57.718 58.200 0.455 0.000 0.822 102 S CB 2.527 66.082 63.200 0.591 0.000 1.150 102 S HN 0.074 nan 8.310 nan 0.000 0.479 103 I N 1.607 122.388 120.570 0.350 0.000 2.362 103 I HA 0.476 4.645 4.170 -0.002 0.000 0.289 103 I C 0.608 176.759 176.117 0.056 0.000 0.994 103 I CA -0.238 61.210 61.300 0.247 0.000 1.158 103 I CB 0.859 39.045 38.000 0.310 0.000 1.315 103 I HN 1.009 nan 8.210 nan 0.000 0.451 104 G N 7.890 116.485 108.800 -0.341 0.000 2.356 104 G HA2 0.604 4.563 3.960 -0.002 0.000 0.312 104 G HA3 0.604 4.563 3.960 -0.002 0.000 0.312 104 G C -0.276 174.474 174.900 -0.251 0.000 1.096 104 G CA -0.385 44.224 45.100 -0.820 0.000 0.950 104 G HN 0.615 nan 8.290 nan 0.000 0.428 105 I N 0.289 120.807 120.570 -0.087 0.000 2.377 105 I HA 0.763 4.932 4.170 -0.002 0.000 0.293 105 I C -0.356 175.708 176.117 -0.088 0.000 0.987 105 I CA -0.787 60.497 61.300 -0.027 0.000 1.185 105 I CB 2.420 40.437 38.000 0.029 0.000 1.341 105 I HN 0.291 nan 8.210 nan 0.000 0.455 106 S N 5.705 121.258 115.700 -0.244 0.000 2.519 106 S HA 0.597 5.066 4.470 -0.002 0.000 0.309 106 S C -0.866 173.652 174.600 -0.136 0.000 1.100 106 S CA -0.513 57.498 58.200 -0.315 0.000 1.059 106 S CB 0.673 63.173 63.200 -1.167 0.000 1.008 106 S HN 0.498 nan 8.310 nan 0.000 0.478 107 F N 4.211 124.138 119.950 -0.039 0.000 2.445 107 F HA 0.331 4.857 4.527 -0.001 0.000 0.359 107 F C 0.993 176.911 175.800 0.196 0.000 1.101 107 F CA -0.362 57.671 58.000 0.054 0.000 1.177 107 F CB 0.826 39.795 39.000 -0.052 0.000 1.110 107 F HN 0.370 nan 8.300 nan 0.000 0.522 108 M N 4.372 124.109 119.600 0.228 0.000 2.429 108 M HA 0.357 4.836 4.480 -0.002 0.000 0.334 108 M C 0.521 176.980 176.300 0.264 0.000 1.560 108 M CA 0.373 55.772 55.300 0.165 0.000 1.291 108 M CB -0.409 32.199 32.600 0.012 0.000 1.754 108 M HN 0.867 nan 8.290 nan 0.000 0.456 109 G N 2.381 111.258 108.800 0.128 0.000 2.340 109 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.282 109 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.282 109 G C -1.998 172.634 174.900 -0.447 0.000 1.312 109 G CA -0.940 44.079 45.100 -0.134 0.000 0.942 109 G HN 0.575 nan 8.290 nan 0.000 0.495 110 N N -0.269 118.034 118.700 -0.663 0.000 2.399 110 N HA 0.508 5.247 4.740 -0.002 0.000 0.280 110 N C -1.156 174.020 175.510 -0.557 0.000 1.008 110 N CA -0.489 52.242 53.050 -0.531 0.000 0.894 110 N CB 1.328 39.635 38.487 -0.300 0.000 1.273 110 N HN 0.462 nan 8.380 nan 0.000 0.486 111 Y N 3.061 123.568 120.300 0.345 0.000 2.774 111 Y HA 0.273 4.822 4.550 -0.002 0.000 0.305 111 Y C 1.617 177.564 175.900 0.079 0.000 1.067 111 Y CA -0.462 57.725 58.100 0.146 0.000 1.304 111 Y CB 0.400 38.897 38.460 0.061 0.000 1.209 111 Y HN 0.423 nan 8.280 nan 0.000 0.543 112 M N 0.512 120.194 119.600 0.136 0.000 2.156 112 M HA -0.103 4.376 4.480 -0.002 0.000 0.264 112 M C 0.585 176.913 176.300 0.047 0.000 1.067 112 M CA 1.583 56.931 55.300 0.080 0.000 1.131 112 M CB -0.620 32.020 32.600 0.065 0.000 1.368 112 M HN 0.544 nan 8.290 nan 0.000 0.416 113 N N -0.648 118.074 118.700 0.036 0.000 2.238 113 N HA 0.166 4.905 4.740 -0.002 0.000 0.235 113 N C 0.031 175.557 175.510 0.027 0.000 1.209 113 N CA -0.308 52.756 53.050 0.023 0.000 0.879 113 N CB 0.773 39.266 38.487 0.011 0.000 1.136 113 N HN 0.131 nan 8.380 nan 0.000 0.517 114 R N 1.025 121.557 120.500 0.053 0.000 2.651 114 R HA 0.499 4.838 4.340 -0.002 0.000 0.278 114 R C -1.538 174.869 176.300 0.177 0.000 1.010 114 R CA -0.767 55.374 56.100 0.069 0.000 0.896 114 R CB 1.750 32.056 30.300 0.011 0.000 1.211 114 R HN -0.014 nan 8.270 nan 0.000 0.456 115 V N 1.053 121.037 119.914 0.117 0.000 2.612 115 V HA 0.670 4.789 4.120 -0.002 0.000 0.301 115 V C -2.495 173.653 176.094 0.091 0.000 1.046 115 V CA -2.318 60.028 62.300 0.077 0.000 0.946 115 V CB 1.055 32.874 31.823 -0.007 0.000 1.003 115 V HN 0.679 nan 8.190 nan 0.000 0.459 116 P HA 0.323 nan 4.420 nan 0.000 0.272 116 P C -2.611 174.707 177.300 0.030 0.000 1.223 116 P CA -1.141 61.937 63.100 -0.037 0.000 0.784 116 P CB -0.209 31.332 31.700 -0.265 0.000 0.923 117 P HA 0.102 nan 4.420 nan 0.000 0.272 117 P C -2.125 175.214 177.300 0.065 0.000 1.223 117 P CA -1.396 61.738 63.100 0.057 0.000 0.784 117 P CB -0.142 31.595 31.700 0.061 0.000 0.923 118 P HA -0.198 nan 4.420 nan 0.000 0.216 118 P C 1.622 178.958 177.300 0.061 0.000 1.154 118 P CA 1.993 65.125 63.100 0.053 0.000 0.865 118 P CB -0.243 31.478 31.700 0.036 0.000 0.789 119 R N -0.593 119.938 120.500 0.052 0.000 2.152 119 R HA -0.000 4.338 4.340 -0.002 0.000 0.232 119 R C 2.002 178.335 176.300 0.055 0.000 1.117 119 R CA 1.561 57.688 56.100 0.044 0.000 0.981 119 R CB -1.259 29.062 30.300 0.036 0.000 0.870 119 R HN 0.083 nan 8.270 nan 0.000 0.451 120 A N 1.897 124.774 122.820 0.095 0.000 1.898 120 A HA 0.080 4.399 4.320 -0.002 0.000 0.214 120 A C 2.263 179.968 177.584 0.202 0.000 1.183 120 A CA 0.618 52.727 52.037 0.121 0.000 0.622 120 A CB -0.304 18.816 19.000 0.200 0.000 0.824 120 A HN 0.248 nan 8.150 nan 0.000 0.444 121 L N -0.880 120.495 121.223 0.253 0.000 2.083 121 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 121 L C 2.832 179.790 176.870 0.147 0.000 1.083 121 L CA 1.276 56.302 54.840 0.309 0.000 0.752 121 L CB -0.489 41.710 42.059 0.234 0.000 0.899 121 L HN 0.345 nan 8.230 nan 0.000 0.433 122 R N -0.055 120.484 120.500 0.065 0.000 2.075 122 R HA -0.099 4.240 4.340 -0.002 0.000 0.232 122 R C 2.467 178.748 176.300 -0.032 0.000 1.126 122 R CA 1.247 57.344 56.100 -0.004 0.000 0.963 122 R CB -0.433 29.863 30.300 -0.005 0.000 0.858 122 R HN 0.344 nan 8.270 nan 0.000 0.435 123 A N 1.270 124.075 122.820 -0.025 0.000 1.902 123 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 123 A C 2.351 179.870 177.584 -0.108 0.000 1.181 123 A CA 1.764 53.756 52.037 -0.075 0.000 0.623 123 A CB -0.558 18.389 19.000 -0.088 0.000 0.818 123 A HN 0.399 nan 8.150 nan 0.000 0.443 124 A N -0.998 121.776 122.820 -0.076 0.000 1.898 124 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 124 A C 2.103 179.633 177.584 -0.090 0.000 1.181 124 A CA 1.528 53.528 52.037 -0.062 0.000 0.620 124 A CB -0.512 18.586 19.000 0.164 0.000 0.819 124 A HN 0.619 nan 8.150 nan 0.000 0.442 125 Q N -1.022 118.685 119.800 -0.155 0.000 2.297 125 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 125 Q C 1.796 177.688 176.000 -0.179 0.000 0.962 125 Q CA 1.227 56.853 55.803 -0.294 0.000 0.879 125 Q CB -0.147 28.330 28.738 -0.434 0.000 0.947 125 Q HN 0.749 nan 8.270 nan 0.000 0.462 126 N N 0.333 118.956 118.700 -0.129 0.000 2.250 126 N HA -0.125 4.614 4.740 -0.002 0.000 0.181 126 N C 1.537 176.989 175.510 -0.097 0.000 1.017 126 N CA 0.365 53.355 53.050 -0.100 0.000 0.866 126 N CB 0.052 38.490 38.487 -0.083 0.000 0.985 126 N HN 0.135 nan 8.380 nan 0.000 0.429 127 L N 0.408 121.558 121.223 -0.121 0.000 2.056 127 L HA 0.047 4.386 4.340 -0.002 0.000 0.207 127 L C 1.752 178.607 176.870 -0.025 0.000 1.078 127 L CA 1.405 56.170 54.840 -0.125 0.000 0.749 127 L CB -0.426 41.463 42.059 -0.283 0.000 0.901 127 L HN 0.229 nan 8.230 nan 0.000 0.433 128 L N -0.524 120.647 121.223 -0.086 0.000 2.056 128 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 128 L C 2.713 179.468 176.870 -0.192 0.000 1.078 128 L CA 1.134 55.878 54.840 -0.159 0.000 0.749 128 L CB -1.076 40.852 42.059 -0.217 0.000 0.901 128 L HN 0.371 nan 8.230 nan 0.000 0.433 129 A N -0.892 121.856 122.820 -0.120 0.000 1.972 129 A HA -0.274 4.045 4.320 -0.002 0.000 0.219 129 A C 2.480 179.996 177.584 -0.114 0.000 1.169 129 A CA 1.799 53.782 52.037 -0.090 0.000 0.635 129 A CB -1.173 17.790 19.000 -0.062 0.000 0.810 129 A HN 0.601 nan 8.150 nan 0.000 0.446 130 c N -0.710 117.828 118.600 -0.102 0.000 2.440 130 c HA 0.089 4.658 4.570 -0.002 0.000 0.278 130 c C 2.905 176.829 174.090 -0.277 0.000 1.295 130 c CA 1.065 57.331 56.329 -0.104 0.000 1.738 130 c CB -1.520 40.989 42.510 -0.002 0.000 1.987 130 c HN 0.603 nan 8.230 nan 0.000 0.492 131 G N -0.018 108.521 108.800 -0.435 0.000 2.432 131 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.219 131 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.219 131 G C 1.679 176.191 174.900 -0.647 0.000 1.135 131 G CA 1.325 45.766 45.100 -1.098 0.000 0.767 131 G HN 0.462 nan 8.290 nan 0.000 0.550 132 V N 1.356 121.047 119.914 -0.372 0.000 2.323 132 V HA -0.045 4.074 4.120 -0.002 0.000 0.244 132 V C 3.284 179.272 176.094 -0.178 0.000 1.041 132 V CA 1.844 64.018 62.300 -0.209 0.000 1.025 132 V CB -0.756 31.022 31.823 -0.074 0.000 0.656 132 V HN 0.436 nan 8.190 nan 0.000 0.451 133 A N -0.450 122.269 122.820 -0.168 0.000 1.972 133 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 133 A C 2.156 179.649 177.584 -0.151 0.000 1.169 133 A CA 1.577 53.537 52.037 -0.127 0.000 0.635 133 A CB -0.479 18.460 19.000 -0.101 0.000 0.810 133 A HN 0.518 nan 8.150 nan 0.000 0.446 134 L N -1.783 119.299 121.223 -0.236 0.000 2.418 134 L HA 0.151 4.489 4.340 -0.002 0.000 0.218 134 L C 1.795 178.528 176.870 -0.227 0.000 1.125 134 L CA 0.646 55.340 54.840 -0.242 0.000 0.835 134 L CB -0.099 41.741 42.059 -0.366 0.000 0.953 134 L HN 0.594 nan 8.230 nan 0.000 0.454 135 G N -0.748 107.910 108.800 -0.236 0.000 2.157 135 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.248 135 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.248 135 G C 0.983 175.757 174.900 -0.209 0.000 0.979 135 G CA 0.454 45.450 45.100 -0.174 0.000 0.650 135 G HN 0.405 nan 8.290 nan 0.000 0.529 136 A N -0.807 121.788 122.820 -0.375 0.000 1.970 136 A HA 0.618 4.937 4.320 -0.002 0.000 0.216 136 A C 1.202 178.642 177.584 -0.241 0.000 1.170 136 A CA 1.270 53.082 52.037 -0.376 0.000 0.645 136 A CB 0.078 18.551 19.000 -0.878 0.000 0.816 136 A HN 0.740 nan 8.150 nan 0.000 0.447 137 L N -0.558 120.483 121.223 -0.304 0.000 2.333 137 L HA 0.423 4.762 4.340 -0.002 0.000 0.269 137 L C 0.008 176.833 176.870 -0.075 0.000 1.010 137 L CA -1.027 53.711 54.840 -0.170 0.000 0.818 137 L CB 1.772 43.636 42.059 -0.325 0.000 1.306 137 L HN 0.192 nan 8.230 nan 0.000 0.430 138 R N 0.066 120.583 120.500 0.028 0.000 2.641 138 R HA 0.056 4.395 4.340 -0.002 0.000 0.269 138 R C 1.267 177.659 176.300 0.153 0.000 1.074 138 R CA 0.242 56.379 56.100 0.062 0.000 1.133 138 R CB 0.818 31.149 30.300 0.051 0.000 1.029 138 R HN 0.815 nan 8.270 nan 0.000 0.488 139 S N 1.093 116.854 115.700 0.101 0.000 2.419 139 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 139 S C 0.928 175.644 174.600 0.194 0.000 1.016 139 S CA 1.140 59.420 58.200 0.134 0.000 0.974 139 S CB -0.167 63.074 63.200 0.068 0.000 0.786 139 S HN 0.783 nan 8.310 nan 0.000 0.492 140 N N 1.006 119.782 118.700 0.127 0.000 2.538 140 N HA 0.119 4.858 4.740 -0.002 0.000 0.291 140 N C -0.220 175.328 175.510 0.064 0.000 1.323 140 N CA -0.900 52.194 53.050 0.074 0.000 0.934 140 N CB -0.930 37.560 38.487 0.005 0.000 1.255 140 N HN 0.666 nan 8.380 nan 0.000 0.509 141 Y N -0.047 120.334 120.300 0.134 0.000 2.385 141 Y HA 0.412 4.961 4.550 -0.002 0.000 0.346 141 Y C -0.146 175.854 175.900 0.167 0.000 1.270 141 Y CA -0.734 57.387 58.100 0.035 0.000 1.472 141 Y CB 0.492 38.928 38.460 -0.040 0.000 1.354 141 Y HN 0.016 nan 8.280 nan 0.000 0.611 142 E N 1.234 121.554 120.200 0.201 0.000 2.210 142 E HA 0.511 4.860 4.350 -0.002 0.000 0.266 142 E C -1.484 175.357 176.600 0.402 0.000 0.883 142 E CA -1.105 55.430 56.400 0.226 0.000 0.761 142 E CB 2.522 32.361 29.700 0.232 0.000 1.156 142 E HN 0.517 nan 8.360 nan 0.000 0.412 143 V N 4.163 124.278 119.914 0.336 0.000 2.439 143 V HA 0.291 4.410 4.120 -0.002 0.000 0.282 143 V C -0.009 176.165 176.094 0.133 0.000 1.039 143 V CA -0.471 62.053 62.300 0.373 0.000 0.913 143 V CB 1.077 33.237 31.823 0.563 0.000 0.983 143 V HN 0.522 nan 8.190 nan 0.000 0.460 144 K N 2.769 123.246 120.400 0.129 0.000 2.340 144 K HA 0.630 4.949 4.320 -0.002 0.000 0.244 144 K C 0.092 176.783 176.600 0.151 0.000 0.973 144 K CA -0.517 55.771 56.287 0.001 0.000 0.828 144 K CB 2.477 34.860 32.500 -0.195 0.000 1.226 144 K HN 0.781 nan 8.250 nan 0.000 0.437 145 G N -0.522 108.432 108.800 0.257 0.000 2.425 145 G HA2 0.101 4.060 3.960 -0.002 0.000 0.302 145 G HA3 0.101 4.060 3.960 -0.002 0.000 0.302 145 G C 0.652 175.663 174.900 0.186 0.000 1.159 145 G CA -0.218 45.056 45.100 0.291 0.000 0.865 145 G HN 0.846 nan 8.290 nan 0.000 0.515 146 H N 0.985 120.083 119.070 0.047 0.000 2.353 146 H HA -0.177 4.379 4.556 -0.001 0.000 0.298 146 H C 2.534 177.835 175.328 -0.046 0.000 1.103 146 H CA 1.623 57.681 56.048 0.017 0.000 1.293 146 H CB 0.305 30.108 29.762 0.069 0.000 1.372 146 H HN 0.590 nan 8.280 nan 0.000 0.501 147 R N 0.178 120.640 120.500 -0.063 0.000 2.328 147 R HA -0.059 4.280 4.340 -0.002 0.000 0.207 147 R C 0.661 176.878 176.300 -0.139 0.000 1.056 147 R CA 1.380 57.360 56.100 -0.199 0.000 1.016 147 R CB 0.101 30.199 30.300 -0.336 0.000 0.872 147 R HN 0.326 nan 8.270 nan 0.000 0.471 148 D N 0.840 121.206 120.400 -0.057 0.000 2.333 148 D HA -0.034 4.605 4.640 -0.002 0.000 0.208 148 D C 1.637 177.848 176.300 -0.150 0.000 0.984 148 D CA 1.064 55.035 54.000 -0.048 0.000 0.873 148 D CB 0.904 41.714 40.800 0.017 0.000 0.935 148 D HN 0.328 nan 8.370 nan 0.000 0.521 149 V N -3.412 116.378 119.914 -0.206 0.000 3.502 149 V HA 0.309 4.428 4.120 -0.002 0.000 0.288 149 V C 0.130 176.181 176.094 -0.072 0.000 1.461 149 V CA -0.120 62.005 62.300 -0.291 0.000 1.029 149 V CB 0.810 32.082 31.823 -0.918 0.000 0.843 149 V HN -0.188 nan 8.190 nan 0.000 0.438 150 Q N 1.386 121.153 119.800 -0.055 0.000 2.418 150 Q HA 0.468 4.807 4.340 -0.002 0.000 0.282 150 Q C -3.170 172.754 176.000 -0.126 0.000 1.044 150 Q CA -1.506 54.272 55.803 -0.042 0.000 0.813 150 Q CB 2.906 31.643 28.738 -0.002 0.000 1.428 150 Q HN 0.178 nan 8.270 nan 0.000 0.402 151 P HA 0.172 nan 4.420 nan 0.000 0.286 151 P C -0.543 176.672 177.300 -0.141 0.000 1.321 151 P CA 0.200 63.241 63.100 -0.100 0.000 0.790 151 P CB 0.919 32.589 31.700 -0.049 0.000 0.897 152 T N 2.069 116.513 114.554 -0.183 0.000 2.774 152 T HA 0.183 4.532 4.350 -0.002 0.000 0.325 152 T C 0.414 175.011 174.700 -0.171 0.000 1.753 152 T CA -0.597 61.395 62.100 -0.181 0.000 1.024 152 T CB 0.236 68.898 68.868 -0.343 0.000 1.628 152 T HN 0.090 nan 8.240 nan 0.000 0.497 153 L N 1.525 122.689 121.223 -0.099 0.000 2.509 153 L HA 0.291 4.630 4.340 -0.002 0.000 0.222 153 L C 1.605 178.375 176.870 -0.166 0.000 1.123 153 L CA 0.054 54.828 54.840 -0.111 0.000 0.856 153 L CB 0.007 42.048 42.059 -0.029 0.000 0.985 153 L HN 0.631 nan 8.230 nan 0.000 0.456 154 S N 1.618 117.244 115.700 -0.123 0.000 2.558 154 S HA 0.064 4.533 4.470 -0.002 0.000 0.288 154 S C -1.462 173.029 174.600 -0.182 0.000 1.318 154 S CA -0.959 57.105 58.200 -0.227 0.000 1.056 154 S CB 0.621 63.954 63.200 0.222 0.000 0.853 154 S HN 0.052 nan 8.310 nan 0.000 0.505 155 P HA 0.244 nan 4.420 nan 0.000 0.256 155 P C 0.321 177.229 177.300 -0.653 0.000 1.384 155 P CA 0.291 63.115 63.100 -0.460 0.000 0.879 155 P CB -0.772 30.839 31.700 -0.149 0.000 1.403 156 G N 1.047 109.555 108.800 -0.486 0.000 2.911 156 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.686 156 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.686 156 G C -0.005 174.868 174.900 -0.046 0.000 1.136 156 G CA -0.476 44.531 45.100 -0.155 0.000 0.764 156 G HN -0.060 nan 8.290 nan 0.000 0.626 157 D N 0.729 121.119 120.400 -0.016 0.000 2.126 157 D HA -0.156 4.483 4.640 -0.002 0.000 0.190 157 D C 2.609 178.921 176.300 0.021 0.000 1.001 157 D CA 1.727 55.732 54.000 0.008 0.000 0.841 157 D CB 0.081 40.882 40.800 0.001 0.000 0.949 157 D HN 0.485 nan 8.370 nan 0.000 0.446 158 R N -0.172 120.335 120.500 0.013 0.000 2.066 158 R HA -0.058 4.280 4.340 -0.002 0.000 0.232 158 R C 2.320 178.565 176.300 -0.092 0.000 1.131 158 R CA 0.423 56.512 56.100 -0.018 0.000 0.955 158 R CB -1.066 29.246 30.300 0.020 0.000 0.851 158 R HN 0.259 nan 8.270 nan 0.000 0.432 159 L N 0.206 121.362 121.223 -0.112 0.000 2.072 159 L HA -0.125 4.214 4.340 -0.002 0.000 0.205 159 L C 2.244 178.919 176.870 -0.325 0.000 1.079 159 L CA 1.501 56.157 54.840 -0.306 0.000 0.752 159 L CB -0.862 40.948 42.059 -0.416 0.000 0.906 159 L HN 0.086 nan 8.230 nan 0.000 0.436 160 Y N 0.678 120.791 120.300 -0.312 0.000 2.207 160 Y HA -0.278 4.271 4.550 -0.001 0.000 0.287 160 Y C 2.596 178.283 175.900 -0.355 0.000 1.156 160 Y CA 2.219 60.131 58.100 -0.313 0.000 1.182 160 Y CB -0.193 38.139 38.460 -0.214 0.000 0.979 160 Y HN 0.493 nan 8.280 nan 0.000 0.521 161 E N -0.040 120.010 120.200 -0.251 0.000 2.110 161 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 161 E C 2.114 178.475 176.600 -0.399 0.000 0.988 161 E CA 1.589 57.809 56.400 -0.300 0.000 0.804 161 E CB -0.287 29.328 29.700 -0.141 0.000 0.745 161 E HN 0.623 nan 8.360 nan 0.000 0.458 162 I N 1.498 121.828 120.570 -0.399 0.000 2.163 162 I HA -0.246 3.923 4.170 -0.002 0.000 0.240 162 I C 2.609 178.299 176.117 -0.712 0.000 1.081 162 I CA 1.065 62.120 61.300 -0.409 0.000 1.353 162 I CB -0.408 37.387 38.000 -0.342 0.000 1.054 162 I HN 0.288 nan 8.210 nan 0.000 0.407 163 I N -1.174 118.761 120.570 -1.058 0.000 2.567 163 I HA -0.248 3.921 4.170 -0.002 0.000 0.257 163 I C 2.169 177.647 176.117 -1.065 0.000 1.184 163 I CA 1.325 61.705 61.300 -1.534 0.000 1.451 163 I CB -0.644 36.577 38.000 -1.299 0.000 1.089 163 I HN 0.296 nan 8.210 nan 0.000 0.441 164 Q N 1.293 120.404 119.800 -1.149 0.000 2.291 164 Q HA -0.145 4.194 4.340 -0.002 0.000 0.206 164 Q C 2.186 177.840 176.000 -0.578 0.000 0.976 164 Q CA 2.090 57.088 55.803 -1.342 0.000 0.875 164 Q CB -0.144 27.961 28.738 -1.054 0.000 0.927 164 Q HN 0.814 nan 8.270 nan 0.000 0.450 165 T N -3.274 111.081 114.554 -0.331 0.000 3.081 165 T HA -0.029 4.320 4.350 -0.002 0.000 0.255 165 T C 0.211 175.010 174.700 0.165 0.000 1.113 165 T CA -0.464 61.601 62.100 -0.058 0.000 1.082 165 T CB 0.003 68.859 68.868 -0.020 0.000 0.939 165 T HN 0.072 nan 8.240 nan 0.000 0.506 166 W N 2.537 123.802 121.300 -0.058 0.000 2.193 166 W HA 0.445 5.105 4.660 -0.000 0.000 0.338 166 W C 1.956 178.518 176.519 0.071 0.000 1.310 166 W CA -1.169 56.200 57.345 0.040 0.000 1.243 166 W CB 0.243 29.764 29.460 0.102 0.000 1.165 166 W HN 0.155 nan 8.180 nan 0.000 0.566 167 S N 1.662 117.497 115.700 0.225 0.000 2.380 167 S HA -0.287 4.182 4.470 -0.002 0.000 0.229 167 S C 1.319 175.882 174.600 -0.062 0.000 1.043 167 S CA 1.989 60.217 58.200 0.046 0.000 1.038 167 S CB -0.265 62.927 63.200 -0.013 0.000 0.872 167 S HN 0.527 nan 8.310 nan 0.000 0.456 168 H N -1.481 117.618 119.070 0.048 0.000 2.526 168 H HA 0.296 4.851 4.556 -0.002 0.000 0.274 168 H C -0.253 175.128 175.328 0.089 0.000 0.999 168 H CA -0.147 55.851 56.048 -0.083 0.000 1.157 168 H CB -0.139 29.330 29.762 -0.489 0.000 1.407 168 H HN 0.470 nan 8.280 nan 0.000 0.568 169 Y N 1.792 122.200 120.300 0.180 0.000 2.425 169 Y HA 0.217 4.766 4.550 -0.002 0.000 0.331 169 Y C 0.138 176.079 175.900 0.069 0.000 1.157 169 Y CA -0.167 58.010 58.100 0.128 0.000 1.372 169 Y CB 0.323 38.816 38.460 0.055 0.000 1.253 169 Y HN 0.013 nan 8.280 nan 0.000 0.536 170 R N 5.059 125.169 120.500 -0.650 0.000 2.695 170 R HA 0.565 4.903 4.340 -0.002 0.000 0.288 170 R C -0.981 174.971 176.300 -0.580 0.000 1.344 170 R CA -0.405 55.456 56.100 -0.399 0.000 1.005 170 R CB 0.585 30.824 30.300 -0.101 0.000 1.233 170 R HN 0.872 nan 8.270 nan 0.000 0.442 171 A N 0.000 122.503 122.820 -0.529 0.000 2.254 171 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 171 A CA 0.000 51.884 52.037 -0.255 0.000 0.836 171 A CB 0.000 19.046 19.000 0.076 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486