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 1c8s_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LNLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLI 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.635 174.700 -0.109 0.000 1.109 5 T CA 0.000 61.844 62.100 -0.427 0.000 1.349 5 T CB 0.000 68.553 68.868 -0.525 0.000 0.612 6 G N 0.592 109.376 108.800 -0.026 0.000 2.564 6 G HA2 0.046 4.005 3.960 -0.001 0.000 0.216 6 G HA3 0.046 4.005 3.960 -0.001 0.000 0.216 6 G C 0.607 175.585 174.900 0.130 0.000 1.124 6 G CA 0.157 45.292 45.100 0.060 0.000 0.764 6 G HN 0.759 nan 8.290 nan 0.000 0.550 7 R N 0.295 120.913 120.500 0.197 0.000 2.233 7 R HA 0.223 4.562 4.340 -0.001 0.000 0.334 7 R C -1.583 174.928 176.300 0.351 0.000 1.037 7 R CA -1.817 54.435 56.100 0.253 0.000 0.920 7 R CB 1.366 31.818 30.300 0.254 0.000 1.137 7 R HN -0.019 nan 8.270 nan 0.000 0.492 8 P HA -0.304 nan 4.420 nan 0.000 0.222 8 P C 0.892 178.241 177.300 0.081 0.000 1.157 8 P CA 1.516 64.710 63.100 0.157 0.000 0.905 8 P CB 0.248 32.041 31.700 0.156 0.000 0.792 9 E N -0.360 119.955 120.200 0.193 0.000 2.463 9 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 9 E C 1.729 178.373 176.600 0.073 0.000 1.083 9 E CA 0.129 56.683 56.400 0.257 0.000 0.872 9 E CB -1.352 28.553 29.700 0.340 0.000 0.966 9 E HN 0.563 nan 8.360 nan 0.000 0.491 10 W N 0.434 121.721 121.300 -0.023 0.000 2.342 10 W HA -0.145 4.515 4.660 -0.001 0.000 0.297 10 W C 1.353 177.795 176.519 -0.128 0.000 1.213 10 W CA 0.063 57.383 57.345 -0.042 0.000 1.251 10 W CB -0.756 28.686 29.460 -0.029 0.000 1.136 10 W HN -0.041 nan 8.180 nan 0.000 0.526 11 I N 1.055 120.927 120.570 -1.162 0.000 2.361 11 I HA -0.199 3.970 4.170 -0.001 0.000 0.251 11 I C 2.004 177.691 176.117 -0.716 0.000 1.133 11 I CA 1.416 61.944 61.300 -1.287 0.000 1.413 11 I CB -1.067 35.930 38.000 -1.671 0.000 1.073 11 I HN 0.097 nan 8.210 nan 0.000 0.424 12 W N 0.477 121.664 121.300 -0.189 0.000 2.436 12 W HA -0.081 4.579 4.660 -0.001 0.000 0.284 12 W C 2.397 178.922 176.519 0.011 0.000 1.225 12 W CA 0.099 57.396 57.345 -0.080 0.000 1.271 12 W CB -0.686 28.744 29.460 -0.049 0.000 1.114 12 W HN -0.007 nan 8.180 nan 0.000 0.559 13 L N 0.386 121.744 121.223 0.224 0.000 2.056 13 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 13 L C 2.730 179.726 176.870 0.210 0.000 1.078 13 L CA 1.255 56.263 54.840 0.280 0.000 0.749 13 L CB -1.410 40.763 42.059 0.191 0.000 0.901 13 L HN 0.011 nan 8.230 nan 0.000 0.433 14 A N 0.274 123.181 122.820 0.145 0.000 1.877 14 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 14 A C 2.296 179.914 177.584 0.056 0.000 1.186 14 A CA 1.486 53.605 52.037 0.136 0.000 0.620 14 A CB -0.790 18.325 19.000 0.192 0.000 0.822 14 A HN 0.325 nan 8.150 nan 0.000 0.443 15 L N -0.562 120.657 121.223 -0.008 0.000 2.079 15 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 15 L C 2.700 179.548 176.870 -0.038 0.000 1.081 15 L CA 1.288 56.124 54.840 -0.006 0.000 0.752 15 L CB -0.452 41.628 42.059 0.036 0.000 0.896 15 L HN 0.497 nan 8.230 nan 0.000 0.433 16 G N -1.761 106.977 108.800 -0.103 0.000 2.414 16 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.215 16 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.215 16 G C 1.480 176.205 174.900 -0.292 0.000 1.188 16 G CA 1.073 45.896 45.100 -0.462 0.000 0.783 16 G HN 0.298 nan 8.290 nan 0.000 0.537 17 T N 1.965 116.494 114.554 -0.043 0.000 2.597 17 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 17 T C 2.777 177.615 174.700 0.230 0.000 1.053 17 T CA 2.173 64.384 62.100 0.186 0.000 1.165 17 T CB -0.616 68.373 68.868 0.203 0.000 0.863 17 T HN 0.404 nan 8.240 nan 0.000 0.427 18 A N 1.337 124.231 122.820 0.124 0.000 1.865 18 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 18 A C 2.384 179.995 177.584 0.045 0.000 1.191 18 A CA 1.523 53.610 52.037 0.083 0.000 0.623 18 A CB -0.968 18.061 19.000 0.048 0.000 0.826 18 A HN 0.508 nan 8.150 nan 0.000 0.444 19 L N -1.157 120.075 121.223 0.014 0.000 2.131 19 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 19 L C 2.796 179.689 176.870 0.037 0.000 1.092 19 L CA 1.032 55.875 54.840 0.006 0.000 0.759 19 L CB -0.661 41.387 42.059 -0.018 0.000 0.903 19 L HN 0.374 nan 8.230 nan 0.000 0.435 20 M N -0.180 119.460 119.600 0.067 0.000 2.123 20 M HA -0.048 4.432 4.480 -0.001 0.000 0.263 20 M C 2.455 178.825 176.300 0.116 0.000 1.069 20 M CA 1.713 57.099 55.300 0.143 0.000 1.133 20 M CB -1.831 30.909 32.600 0.233 0.000 1.356 20 M HN 0.257 nan 8.290 nan 0.000 0.415 21 G N 1.204 110.031 108.800 0.044 0.000 2.514 21 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 21 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 21 G C 1.456 176.283 174.900 -0.122 0.000 1.198 21 G CA 0.858 45.781 45.100 -0.295 0.000 0.780 21 G HN 0.284 nan 8.290 nan 0.000 0.565 22 L N 1.681 122.876 121.223 -0.046 0.000 1.990 22 L HA -0.008 4.332 4.340 -0.001 0.000 0.213 22 L C 3.153 180.048 176.870 0.042 0.000 1.072 22 L CA 1.863 56.695 54.840 -0.012 0.000 0.755 22 L CB -1.469 40.581 42.059 -0.016 0.000 0.889 22 L HN 0.286 nan 8.230 nan 0.000 0.432 23 G N -1.953 106.890 108.800 0.070 0.000 2.432 23 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 23 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 23 G C 1.522 176.600 174.900 0.297 0.000 1.135 23 G CA 1.270 46.465 45.100 0.159 0.000 0.767 23 G HN 0.422 nan 8.290 nan 0.000 0.550 24 T N 1.642 116.320 114.554 0.207 0.000 2.643 24 T HA -0.089 4.261 4.350 -0.001 0.000 0.264 24 T C 2.397 177.190 174.700 0.154 0.000 1.045 24 T CA 1.058 63.278 62.100 0.201 0.000 1.155 24 T CB -0.392 68.523 68.868 0.079 0.000 0.863 24 T HN 0.154 nan 8.240 nan 0.000 0.420 25 L N -0.264 120.996 121.223 0.061 0.000 2.034 25 L HA -0.250 4.089 4.340 -0.001 0.000 0.217 25 L C 2.419 179.325 176.870 0.060 0.000 1.077 25 L CA 2.089 56.950 54.840 0.036 0.000 0.769 25 L CB -0.666 41.395 42.059 0.003 0.000 0.890 25 L HN 0.298 nan 8.230 nan 0.000 0.435 26 Y N -0.232 120.039 120.300 -0.047 0.000 2.114 26 Y HA -0.287 4.262 4.550 -0.001 0.000 0.284 26 Y C 2.269 178.098 175.900 -0.119 0.000 1.143 26 Y CA 1.670 59.691 58.100 -0.131 0.000 1.135 26 Y CB -0.438 37.869 38.460 -0.255 0.000 0.980 26 Y HN -0.030 nan 8.280 nan 0.000 0.499 27 F N -0.401 119.596 119.950 0.078 0.000 2.325 27 F HA -0.129 4.397 4.527 -0.002 0.000 0.299 27 F C 2.131 177.932 175.800 0.002 0.000 1.090 27 F CA 0.979 58.990 58.000 0.018 0.000 1.392 27 F CB -0.625 38.462 39.000 0.145 0.000 1.053 27 F HN 0.070 nan 8.300 nan 0.000 0.521 28 L N -0.959 120.358 121.223 0.157 0.000 1.994 28 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 28 L C 2.415 179.281 176.870 -0.006 0.000 1.071 28 L CA 0.883 55.771 54.840 0.079 0.000 0.745 28 L CB -0.798 41.294 42.059 0.053 0.000 0.892 28 L HN -0.106 nan 8.230 nan 0.000 0.431 29 V N -0.269 119.607 119.914 -0.063 0.000 2.392 29 V HA -0.313 3.806 4.120 -0.001 0.000 0.249 29 V C 2.486 178.491 176.094 -0.148 0.000 1.059 29 V CA 1.655 63.892 62.300 -0.106 0.000 1.051 29 V CB -0.549 31.201 31.823 -0.122 0.000 0.658 29 V HN 0.383 nan 8.190 nan 0.000 0.455 30 K N -0.013 120.259 120.400 -0.213 0.000 2.365 30 K HA -0.029 4.291 4.320 -0.001 0.000 0.199 30 K C 2.082 178.597 176.600 -0.142 0.000 1.045 30 K CA 1.012 57.188 56.287 -0.186 0.000 0.962 30 K CB -0.271 32.066 32.500 -0.272 0.000 0.759 30 K HN 0.573 nan 8.250 nan 0.000 0.469 31 G N 1.069 109.800 108.800 -0.114 0.000 2.448 31 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.218 31 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.218 31 G C 0.752 175.446 174.900 -0.343 0.000 1.135 31 G CA -0.055 44.855 45.100 -0.317 0.000 0.784 31 G HN 0.165 nan 8.290 nan 0.000 0.543 32 M N 0.065 119.550 119.600 -0.192 0.000 2.252 32 M HA 0.383 4.862 4.480 -0.001 0.000 0.333 32 M C 1.611 177.813 176.300 -0.165 0.000 1.111 32 M CA 1.253 56.465 55.300 -0.146 0.000 1.140 32 M CB 0.697 33.241 32.600 -0.093 0.000 1.538 32 M HN 0.278 nan 8.290 nan 0.000 0.448 33 G N 0.779 109.505 108.800 -0.123 0.000 2.317 33 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.227 33 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.227 33 G C 0.054 174.886 174.900 -0.114 0.000 1.042 33 G CA -0.145 44.894 45.100 -0.103 0.000 0.623 33 G HN 0.620 nan 8.290 nan 0.000 0.509 34 V N 3.019 122.817 119.914 -0.194 0.000 2.441 34 V HA 0.331 4.451 4.120 -0.001 0.000 0.279 34 V C 1.616 177.667 176.094 -0.071 0.000 0.990 34 V CA 1.609 63.808 62.300 -0.169 0.000 1.116 34 V CB 0.821 32.454 31.823 -0.316 0.000 0.977 34 V HN 1.001 nan 8.190 nan 0.000 0.470 35 S N 2.061 117.743 115.700 -0.028 0.000 2.539 35 S HA 0.034 4.503 4.470 -0.001 0.000 0.226 35 S C 0.747 175.358 174.600 0.019 0.000 1.054 35 S CA -0.128 58.069 58.200 -0.006 0.000 0.910 35 S CB 0.030 63.226 63.200 -0.007 0.000 0.818 35 S HN 0.776 nan 8.310 nan 0.000 0.490 36 D N 3.952 124.372 120.400 0.034 0.000 2.451 36 D HA 0.086 4.726 4.640 -0.001 0.000 0.254 36 D C -1.659 174.686 176.300 0.074 0.000 1.204 36 D CA -1.135 52.898 54.000 0.056 0.000 0.896 36 D CB 1.308 42.151 40.800 0.073 0.000 1.136 36 D HN 0.034 nan 8.370 nan 0.000 0.499 37 P HA -0.161 nan 4.420 nan 0.000 0.214 37 P C 0.671 178.019 177.300 0.079 0.000 1.163 37 P CA 1.161 64.295 63.100 0.057 0.000 0.889 37 P CB 0.204 31.928 31.700 0.040 0.000 0.790 38 D N 0.072 120.525 120.400 0.089 0.000 2.106 38 D HA -0.195 4.444 4.640 -0.001 0.000 0.191 38 D C 2.071 178.491 176.300 0.201 0.000 0.997 38 D CA 1.870 55.938 54.000 0.114 0.000 0.834 38 D CB -1.417 39.461 40.800 0.129 0.000 0.956 38 D HN 0.097 nan 8.370 nan 0.000 0.448 39 A N 0.907 123.870 122.820 0.238 0.000 1.948 39 A HA -0.290 4.029 4.320 -0.001 0.000 0.220 39 A C 1.974 179.808 177.584 0.417 0.000 1.177 39 A CA 2.121 54.370 52.037 0.352 0.000 0.636 39 A CB -0.586 18.597 19.000 0.305 0.000 0.815 39 A HN 0.264 nan 8.150 nan 0.000 0.449 40 K N -0.326 120.220 120.400 0.243 0.000 2.097 40 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 40 K C 2.143 178.857 176.600 0.191 0.000 1.049 40 K CA 1.578 57.984 56.287 0.200 0.000 0.933 40 K CB -0.166 32.391 32.500 0.094 0.000 0.717 40 K HN 0.501 nan 8.250 nan 0.000 0.442 41 K N 0.443 120.916 120.400 0.121 0.000 2.057 41 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 41 K C 1.922 178.525 176.600 0.005 0.000 1.049 41 K CA 1.269 57.568 56.287 0.019 0.000 0.931 41 K CB -0.104 32.350 32.500 -0.077 0.000 0.714 41 K HN -0.032 nan 8.250 nan 0.000 0.440 42 F N 0.096 120.071 119.950 0.041 0.000 2.134 42 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 42 F C 1.950 177.690 175.800 -0.099 0.000 1.097 42 F CA 1.389 59.359 58.000 -0.050 0.000 1.264 42 F CB -0.531 38.411 39.000 -0.097 0.000 1.001 42 F HN 0.081 nan 8.300 nan 0.000 0.479 43 Y N -0.529 119.887 120.300 0.193 0.000 2.163 43 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 43 Y C 2.527 178.454 175.900 0.046 0.000 1.136 43 Y CA 1.372 59.536 58.100 0.107 0.000 1.147 43 Y CB -1.139 37.382 38.460 0.101 0.000 0.987 43 Y HN 0.015 nan 8.280 nan 0.000 0.509 44 A N 0.303 123.241 122.820 0.197 0.000 1.892 44 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 44 A C 2.241 179.848 177.584 0.039 0.000 1.188 44 A CA 2.140 54.236 52.037 0.099 0.000 0.631 44 A CB -1.191 17.849 19.000 0.067 0.000 0.822 44 A HN 0.494 nan 8.150 nan 0.000 0.447 45 I N -0.222 120.352 120.570 0.008 0.000 2.226 45 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 45 I C 2.487 178.560 176.117 -0.074 0.000 1.100 45 I CA 1.830 63.110 61.300 -0.032 0.000 1.374 45 I CB -0.694 37.268 38.000 -0.063 0.000 1.057 45 I HN 0.307 nan 8.210 nan 0.000 0.413 46 T N -0.595 113.887 114.554 -0.120 0.000 2.915 46 T HA -0.120 4.229 4.350 -0.001 0.000 0.269 46 T C 1.825 176.302 174.700 -0.372 0.000 1.071 46 T CA 1.698 63.595 62.100 -0.339 0.000 1.132 46 T CB -0.394 68.129 68.868 -0.576 0.000 0.878 46 T HN 0.358 nan 8.240 nan 0.000 0.479 47 T N 1.923 116.402 114.554 -0.125 0.000 2.896 47 T HA 0.193 4.543 4.350 -0.001 0.000 0.263 47 T C 1.903 176.630 174.700 0.045 0.000 1.050 47 T CA 0.457 62.574 62.100 0.029 0.000 1.140 47 T CB -0.262 68.683 68.868 0.129 0.000 0.877 47 T HN 0.216 nan 8.240 nan 0.000 0.457 48 L N 0.801 122.037 121.223 0.022 0.000 2.109 48 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 48 L C 2.499 179.399 176.870 0.049 0.000 1.086 48 L CA 0.682 55.545 54.840 0.040 0.000 0.760 48 L CB -0.278 41.797 42.059 0.027 0.000 0.910 48 L HN 0.134 nan 8.230 nan 0.000 0.437 49 V N 0.775 120.701 119.914 0.020 0.000 2.261 49 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 49 V C -0.444 175.702 176.094 0.087 0.000 1.047 49 V CA 2.123 64.446 62.300 0.037 0.000 1.015 49 V CB -1.731 30.078 31.823 -0.024 0.000 0.642 49 V HN 0.390 nan 8.190 nan 0.000 0.446 50 P HA -0.026 nan 4.420 nan 0.000 0.225 50 P C 1.548 178.972 177.300 0.206 0.000 1.156 50 P CA 1.679 64.879 63.100 0.166 0.000 0.787 50 P CB -0.059 31.761 31.700 0.200 0.000 0.802 51 A N 0.701 123.624 122.820 0.171 0.000 1.851 51 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 51 A C 2.290 180.013 177.584 0.231 0.000 1.195 51 A CA 1.740 53.897 52.037 0.200 0.000 0.622 51 A CB -1.663 17.416 19.000 0.132 0.000 0.831 51 A HN 0.100 nan 8.150 nan 0.000 0.444 52 I N -0.204 120.452 120.570 0.143 0.000 2.118 52 I HA -0.336 3.834 4.170 -0.001 0.000 0.241 52 I C 2.988 179.178 176.117 0.122 0.000 1.070 52 I CA 1.330 62.691 61.300 0.102 0.000 1.327 52 I CB -0.508 37.542 38.000 0.083 0.000 1.034 52 I HN 0.378 nan 8.210 nan 0.000 0.405 53 A N 0.731 123.650 122.820 0.165 0.000 1.933 53 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 53 A C 2.242 179.982 177.584 0.260 0.000 1.175 53 A CA 1.549 53.709 52.037 0.206 0.000 0.628 53 A CB -1.005 18.139 19.000 0.239 0.000 0.814 53 A HN 0.501 nan 8.150 nan 0.000 0.444 54 F N 2.282 122.312 119.950 0.134 0.000 2.095 54 F HA -0.241 4.284 4.527 -0.003 0.000 0.298 54 F C 2.616 178.484 175.800 0.113 0.000 1.104 54 F CA 2.641 60.714 58.000 0.121 0.000 1.232 54 F CB -0.908 38.143 39.000 0.085 0.000 0.987 54 F HN 0.323 nan 8.300 nan 0.000 0.475 55 T N -1.755 112.658 114.554 -0.235 0.000 2.867 55 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 55 T C 1.926 176.478 174.700 -0.248 0.000 1.057 55 T CA 1.331 63.194 62.100 -0.395 0.000 1.136 55 T CB -0.420 68.371 68.868 -0.128 0.000 0.874 55 T HN 0.240 nan 8.240 nan 0.000 0.466 56 M N 0.009 119.534 119.600 -0.124 0.000 2.175 56 M HA 0.110 4.589 4.480 -0.001 0.000 0.264 56 M C 2.101 178.268 176.300 -0.222 0.000 1.063 56 M CA 1.230 56.428 55.300 -0.171 0.000 1.119 56 M CB -1.225 31.269 32.600 -0.177 0.000 1.377 56 M HN 0.312 nan 8.290 nan 0.000 0.415 57 Y N 0.309 120.502 120.300 -0.178 0.000 2.200 57 Y HA -0.237 4.312 4.550 -0.002 0.000 0.290 57 Y C 2.359 178.169 175.900 -0.151 0.000 1.137 57 Y CA 1.148 59.166 58.100 -0.138 0.000 1.163 57 Y CB -0.403 38.024 38.460 -0.056 0.000 0.988 57 Y HN 0.088 nan 8.280 nan 0.000 0.518 58 L N -0.063 121.085 121.223 -0.125 0.000 2.081 58 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 58 L C 2.531 179.342 176.870 -0.098 0.000 1.080 58 L CA 2.273 57.015 54.840 -0.164 0.000 0.754 58 L CB -1.030 40.781 42.059 -0.414 0.000 0.893 58 L HN 0.309 nan 8.230 nan 0.000 0.433 59 S N -1.422 114.205 115.700 -0.121 0.000 2.387 59 S HA -0.197 4.273 4.470 -0.001 0.000 0.226 59 S C 1.941 176.528 174.600 -0.021 0.000 1.026 59 S CA 1.318 59.497 58.200 -0.036 0.000 0.972 59 S CB -0.565 62.637 63.200 0.003 0.000 0.814 59 S HN 0.528 nan 8.310 nan 0.000 0.477 60 M N 0.682 120.228 119.600 -0.089 0.000 2.175 60 M HA 0.071 4.550 4.480 -0.001 0.000 0.264 60 M C 2.286 178.661 176.300 0.124 0.000 1.063 60 M CA 1.125 56.440 55.300 0.026 0.000 1.119 60 M CB -0.683 31.860 32.600 -0.095 0.000 1.377 60 M HN 0.396 nan 8.290 nan 0.000 0.415 61 L N 1.320 122.585 121.223 0.070 0.000 2.012 61 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 61 L C 1.950 178.880 176.870 0.101 0.000 1.073 61 L CA 1.908 56.822 54.840 0.124 0.000 0.748 61 L CB -0.712 41.425 42.059 0.129 0.000 0.891 61 L HN 0.284 nan 8.230 nan 0.000 0.431 62 L N -0.060 121.198 121.223 0.060 0.000 2.622 62 L HA 0.074 4.414 4.340 -0.001 0.000 0.233 62 L C 1.441 178.353 176.870 0.069 0.000 1.156 62 L CA 0.695 55.560 54.840 0.043 0.000 0.866 62 L CB -1.128 40.940 42.059 0.014 0.000 0.980 62 L HN 0.706 nan 8.230 nan 0.000 0.448 63 G N -0.609 108.249 108.800 0.096 0.000 2.160 63 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.244 63 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.244 63 G C 0.304 175.242 174.900 0.062 0.000 1.022 63 G CA 0.557 45.703 45.100 0.077 0.000 0.741 63 G HN 0.454 nan 8.290 nan 0.000 0.508 64 Y N -0.063 120.195 120.300 -0.070 0.000 2.559 64 Y HA 0.411 4.962 4.550 0.001 0.000 0.279 64 Y C 2.110 177.925 175.900 -0.142 0.000 1.117 64 Y CA 1.244 59.310 58.100 -0.057 0.000 1.263 64 Y CB 0.168 38.605 38.460 -0.037 0.000 1.230 64 Y HN 0.247 nan 8.280 nan 0.000 0.528 65 G N 2.408 110.904 108.800 -0.506 0.000 3.474 65 G HA2 0.283 4.242 3.960 -0.001 0.000 0.269 65 G HA3 0.283 4.242 3.960 -0.001 0.000 0.269 65 G C -0.480 173.780 174.900 -1.067 0.000 1.339 65 G CA 0.035 44.388 45.100 -1.245 0.000 1.258 65 G HN 0.359 nan 8.290 nan 0.000 0.560 66 L N -1.229 119.611 121.223 -0.638 0.000 2.401 66 L HA 0.975 5.315 4.340 -0.001 0.000 0.266 66 L C -1.021 175.728 176.870 -0.202 0.000 0.991 66 L CA -0.631 53.863 54.840 -0.577 0.000 0.818 66 L CB 2.872 44.486 42.059 -0.740 0.000 1.321 66 L HN -0.032 nan 8.230 nan 0.000 0.413 67 T N 3.629 118.113 114.554 -0.118 0.000 2.802 67 T HA 0.527 4.876 4.350 -0.001 0.000 0.311 67 T C -0.791 173.897 174.700 -0.021 0.000 1.405 67 T CA -0.725 61.379 62.100 0.007 0.000 1.016 67 T CB 1.536 70.490 68.868 0.144 0.000 1.352 67 T HN 0.764 nan 8.240 nan 0.000 0.498 68 M N 3.489 123.082 119.600 -0.012 0.000 3.106 68 M HA 0.380 4.859 4.480 -0.001 0.000 0.213 68 M C -0.163 176.145 176.300 0.013 0.000 1.117 68 M CA -0.748 54.542 55.300 -0.016 0.000 0.900 68 M CB -0.612 31.967 32.600 -0.036 0.000 1.339 68 M HN 0.289 nan 8.290 nan 0.000 0.542 69 V N 2.531 122.484 119.914 0.065 0.000 2.539 69 V HA 0.112 4.232 4.120 -0.001 0.000 0.300 69 V C -2.009 174.180 176.094 0.158 0.000 1.019 69 V CA -0.780 61.591 62.300 0.118 0.000 1.160 69 V CB -0.880 31.040 31.823 0.163 0.000 0.901 69 V HN 0.459 nan 8.190 nan 0.000 0.481 70 P HA 0.607 nan 4.420 nan 0.000 0.285 70 P C -0.898 176.505 177.300 0.171 0.000 1.259 70 P CA -0.110 63.007 63.100 0.028 0.000 0.794 70 P CB 1.008 32.714 31.700 0.010 0.000 0.940 71 F N -2.468 117.427 119.950 -0.091 0.000 2.765 71 F HA 0.541 5.067 4.527 -0.001 0.000 0.313 71 F C 0.331 176.023 175.800 -0.181 0.000 1.136 71 F CA -0.395 57.533 58.000 -0.120 0.000 0.952 71 F CB 0.208 39.111 39.000 -0.160 0.000 1.268 71 F HN 0.584 nan 8.300 nan 0.000 0.441 72 G N 0.689 109.518 108.800 0.048 0.000 2.221 72 G HA2 0.267 4.227 3.960 -0.001 0.000 0.265 72 G HA3 0.267 4.227 3.960 -0.001 0.000 0.265 72 G C 1.297 176.171 174.900 -0.043 0.000 1.041 72 G CA 1.052 46.165 45.100 0.021 0.000 0.807 72 G HN 2.917 nan 8.290 nan 0.000 0.502 73 G N -1.577 107.205 108.800 -0.030 0.000 2.168 73 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.263 73 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.263 73 G C 0.108 174.948 174.900 -0.099 0.000 0.977 73 G CA 1.341 46.416 45.100 -0.042 0.000 0.659 73 G HN 1.150 nan 8.290 nan 0.000 0.533 74 E N -0.343 119.741 120.200 -0.194 0.000 2.256 74 E HA 0.486 4.836 4.350 -0.001 0.000 0.267 74 E C -0.260 176.165 176.600 -0.291 0.000 0.892 74 E CA -0.756 55.489 56.400 -0.258 0.000 0.775 74 E CB 0.819 30.294 29.700 -0.375 0.000 1.207 74 E HN 0.104 nan 8.360 nan 0.000 0.420 75 Q N 2.584 122.260 119.800 -0.207 0.000 2.406 75 Q HA 0.273 4.612 4.340 -0.001 0.000 0.242 75 Q C -0.997 174.885 176.000 -0.197 0.000 1.036 75 Q CA -0.143 55.562 55.803 -0.164 0.000 0.904 75 Q CB 0.650 29.332 28.738 -0.093 0.000 1.244 75 Q HN 0.372 nan 8.270 nan 0.000 0.478 76 N N 3.746 122.300 118.700 -0.244 0.000 2.400 76 N HA 0.395 5.135 4.740 -0.001 0.000 0.288 76 N C -2.615 172.857 175.510 -0.063 0.000 1.024 76 N CA -1.588 51.331 53.050 -0.218 0.000 0.894 76 N CB 1.914 40.142 38.487 -0.432 0.000 1.173 76 N HN 0.104 nan 8.380 nan 0.000 0.487 77 P HA 0.268 nan 4.420 nan 0.000 0.276 77 P C -0.439 176.858 177.300 -0.005 0.000 1.243 77 P CA 0.103 63.170 63.100 -0.056 0.000 0.768 77 P CB 0.787 32.457 31.700 -0.050 0.000 0.856 78 I N 4.283 124.829 120.570 -0.040 0.000 2.439 78 I HA 0.183 4.353 4.170 -0.001 0.000 0.285 78 I C -0.307 175.790 176.117 -0.033 0.000 1.021 78 I CA -0.771 60.573 61.300 0.074 0.000 1.091 78 I CB 1.567 39.667 38.000 0.166 0.000 1.242 78 I HN 0.332 nan 8.210 nan 0.000 0.439 79 Y N 6.325 126.661 120.300 0.061 0.000 2.530 79 Y HA -0.006 4.543 4.550 -0.001 0.000 0.340 79 Y C 1.507 177.379 175.900 -0.045 0.000 1.247 79 Y CA -0.205 57.832 58.100 -0.106 0.000 1.727 79 Y CB 0.084 38.427 38.460 -0.194 0.000 1.613 79 Y HN 0.643 nan 8.280 nan 0.000 0.464 80 W N 0.410 121.759 121.300 0.081 0.000 2.424 80 W HA -0.146 4.512 4.660 -0.002 0.000 0.264 80 W C 0.930 177.496 176.519 0.078 0.000 1.229 80 W CA 0.903 58.339 57.345 0.151 0.000 1.208 80 W CB -0.654 28.805 29.460 -0.002 0.000 1.127 80 W HN 0.497 nan 8.180 nan 0.000 0.588 81 A N 1.560 124.023 122.820 -0.596 0.000 2.119 81 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 81 A C 2.193 179.507 177.584 -0.449 0.000 1.153 81 A CA 0.756 52.449 52.037 -0.572 0.000 0.692 81 A CB -0.625 17.915 19.000 -0.767 0.000 0.799 81 A HN 0.287 nan 8.150 nan 0.000 0.458 82 R N -1.224 118.918 120.500 -0.596 0.000 2.080 82 R HA -0.204 4.135 4.340 -0.001 0.000 0.236 82 R C 1.881 177.360 176.300 -1.367 0.000 1.137 82 R CA 2.113 57.501 56.100 -1.185 0.000 0.943 82 R CB -0.621 28.796 30.300 -1.471 0.000 0.846 82 R HN 0.707 nan 8.270 nan 0.000 0.431 83 Y N 0.339 120.324 120.300 -0.526 0.000 2.224 83 Y HA -0.148 4.401 4.550 -0.001 0.000 0.289 83 Y C 2.562 178.413 175.900 -0.082 0.000 1.146 83 Y CA 0.935 58.946 58.100 -0.149 0.000 1.182 83 Y CB -0.589 37.907 38.460 0.060 0.000 0.983 83 Y HN 0.140 nan 8.280 nan 0.000 0.524 84 A N 0.051 122.951 122.820 0.134 0.000 1.940 84 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 84 A C 1.934 179.632 177.584 0.189 0.000 1.176 84 A CA 2.133 54.307 52.037 0.228 0.000 0.631 84 A CB -0.758 18.463 19.000 0.368 0.000 0.814 84 A HN 0.461 nan 8.150 nan 0.000 0.446 85 D N -1.482 118.879 120.400 -0.065 0.000 2.123 85 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 85 D C 1.734 178.045 176.300 0.018 0.000 0.976 85 D CA 0.968 54.940 54.000 -0.047 0.000 0.831 85 D CB -0.253 40.385 40.800 -0.270 0.000 0.974 85 D HN 0.563 nan 8.370 nan 0.000 0.469 86 W N 0.391 121.641 121.300 -0.083 0.000 2.402 86 W HA -0.008 4.652 4.660 -0.000 0.000 0.286 86 W C 2.073 178.495 176.519 -0.161 0.000 1.221 86 W CA -0.100 57.143 57.345 -0.170 0.000 1.257 86 W CB -1.257 28.047 29.460 -0.261 0.000 1.120 86 W HN 0.108 nan 8.180 nan 0.000 0.551 87 L N -0.394 120.830 121.223 0.001 0.000 2.081 87 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 87 L C 1.915 178.525 176.870 -0.433 0.000 1.080 87 L CA 2.035 56.686 54.840 -0.314 0.000 0.754 87 L CB -1.066 40.620 42.059 -0.622 0.000 0.893 87 L HN -0.162 nan 8.230 nan 0.000 0.433 88 F N -2.241 117.748 119.950 0.066 0.000 2.622 88 F HA 0.065 4.593 4.527 0.001 0.000 0.288 88 F C 2.395 178.216 175.800 0.036 0.000 1.120 88 F CA 0.819 58.847 58.000 0.046 0.000 1.423 88 F CB -1.096 37.928 39.000 0.041 0.000 1.127 88 F HN 0.083 nan 8.300 nan 0.000 0.588 89 T N -2.806 111.862 114.554 0.191 0.000 2.937 89 T HA -0.110 4.240 4.350 -0.001 0.000 0.260 89 T C 2.028 176.743 174.700 0.024 0.000 1.051 89 T CA 1.490 63.651 62.100 0.102 0.000 1.141 89 T CB -1.095 67.831 68.868 0.097 0.000 0.879 89 T HN 0.288 nan 8.240 nan 0.000 0.459 90 T N 0.970 115.517 114.554 -0.011 0.000 2.746 90 T HA 0.003 4.352 4.350 -0.001 0.000 0.267 90 T C -0.577 174.173 174.700 0.084 0.000 1.039 90 T CA 0.961 63.019 62.100 -0.070 0.000 1.142 90 T CB -1.793 66.968 68.868 -0.179 0.000 0.866 90 T HN 0.350 nan 8.240 nan 0.000 0.444 91 P HA 0.143 nan 4.420 nan 0.000 0.221 91 P C 1.551 178.893 177.300 0.070 0.000 1.150 91 P CA 0.546 63.700 63.100 0.089 0.000 0.800 91 P CB -0.247 31.490 31.700 0.062 0.000 0.787 92 L N -1.735 119.520 121.223 0.053 0.000 2.056 92 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 92 L C 2.336 179.204 176.870 -0.004 0.000 1.078 92 L CA 0.997 55.850 54.840 0.021 0.000 0.749 92 L CB -1.104 40.969 42.059 0.022 0.000 0.901 92 L HN -0.084 nan 8.230 nan 0.000 0.433 93 L N -0.416 120.800 121.223 -0.011 0.000 1.978 93 L HA -0.302 4.037 4.340 -0.001 0.000 0.218 93 L C 2.458 179.366 176.870 0.063 0.000 1.075 93 L CA 1.918 56.730 54.840 -0.047 0.000 0.767 93 L CB -0.518 41.518 42.059 -0.039 0.000 0.890 93 L HN 0.136 nan 8.230 nan 0.000 0.434 94 L N -1.581 119.732 121.223 0.149 0.000 2.079 94 L HA -0.273 4.067 4.340 -0.001 0.000 0.210 94 L C 2.436 179.337 176.870 0.051 0.000 1.081 94 L CA 1.053 55.965 54.840 0.121 0.000 0.752 94 L CB -0.458 41.678 42.059 0.130 0.000 0.896 94 L HN 0.269 nan 8.230 nan 0.000 0.433 95 L N -0.289 120.947 121.223 0.021 0.000 2.021 95 L HA -0.321 4.019 4.340 -0.001 0.000 0.215 95 L C 2.461 179.285 176.870 -0.077 0.000 1.074 95 L CA 1.471 56.290 54.840 -0.035 0.000 0.760 95 L CB -0.361 41.667 42.059 -0.052 0.000 0.889 95 L HN 0.418 nan 8.230 nan 0.000 0.433 96 N N -0.246 118.429 118.700 -0.042 0.000 2.084 96 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 96 N C 1.855 177.467 175.510 0.169 0.000 1.030 96 N CA 1.343 54.409 53.050 0.027 0.000 0.849 96 N CB -0.363 38.213 38.487 0.149 0.000 1.012 96 N HN 0.308 nan 8.380 nan 0.000 0.423 97 L N 0.576 121.898 121.223 0.164 0.000 2.127 97 L HA -0.126 4.214 4.340 -0.001 0.000 0.211 97 L C 2.313 179.241 176.870 0.095 0.000 1.089 97 L CA 1.091 56.033 54.840 0.170 0.000 0.757 97 L CB -0.543 41.609 42.059 0.156 0.000 0.899 97 L HN 0.115 nan 8.230 nan 0.000 0.434 98 A N 0.363 123.210 122.820 0.045 0.000 1.969 98 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 98 A C 2.209 179.801 177.584 0.014 0.000 1.169 98 A CA 1.204 53.247 52.037 0.011 0.000 0.635 98 A CB -0.479 18.513 19.000 -0.013 0.000 0.810 98 A HN 0.396 nan 8.150 nan 0.000 0.445 99 L N -0.806 120.422 121.223 0.008 0.000 2.109 99 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 99 L C 2.195 179.176 176.870 0.185 0.000 1.086 99 L CA 0.212 55.071 54.840 0.031 0.000 0.760 99 L CB -0.678 41.242 42.059 -0.232 0.000 0.910 99 L HN 0.177 nan 8.230 nan 0.000 0.437 100 L N 0.383 121.755 121.223 0.248 0.000 1.943 100 L HA -0.150 4.190 4.340 -0.001 0.000 0.215 100 L C 2.607 179.529 176.870 0.087 0.000 1.074 100 L CA 2.101 57.048 54.840 0.178 0.000 0.759 100 L CB -1.451 40.697 42.059 0.149 0.000 0.888 100 L HN 0.304 nan 8.230 nan 0.000 0.433 101 V N -2.105 117.842 119.914 0.055 0.000 3.592 101 V HA 0.038 4.158 4.120 -0.001 0.000 0.272 101 V C 0.397 176.501 176.094 0.016 0.000 1.228 101 V CA 0.138 62.449 62.300 0.018 0.000 1.173 101 V CB -1.238 30.581 31.823 -0.006 0.000 0.873 101 V HN 0.579 nan 8.190 nan 0.000 0.476 102 D N 1.277 121.696 120.400 0.032 0.000 3.218 102 D HA -0.167 4.473 4.640 -0.001 0.000 0.213 102 D C 0.240 176.542 176.300 0.003 0.000 1.192 102 D CA 1.087 55.099 54.000 0.021 0.000 0.940 102 D CB -0.874 39.940 40.800 0.023 0.000 0.841 102 D HN 1.084 nan 8.370 nan 0.000 0.391 103 A N 3.491 126.309 122.820 -0.003 0.000 2.309 103 A HA 0.523 4.842 4.320 -0.001 0.000 0.298 103 A C 0.285 177.862 177.584 -0.012 0.000 1.165 103 A CA -0.417 51.612 52.037 -0.013 0.000 0.821 103 A CB 0.649 19.639 19.000 -0.018 0.000 1.102 103 A HN 0.501 nan 8.150 nan 0.000 0.500 104 D N 1.100 121.493 120.400 -0.012 0.000 2.363 104 D HA 0.123 4.763 4.640 -0.001 0.000 0.240 104 D C 0.975 177.271 176.300 -0.007 0.000 1.236 104 D CA -0.331 53.664 54.000 -0.008 0.000 0.927 104 D CB 0.489 41.285 40.800 -0.007 0.000 1.150 104 D HN 0.667 nan 8.370 nan 0.000 0.458 105 Q N 0.215 120.013 119.800 -0.004 0.000 2.124 105 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 105 Q C 2.160 178.162 176.000 0.003 0.000 0.977 105 Q CA 1.529 57.331 55.803 -0.002 0.000 0.850 105 Q CB -0.413 28.324 28.738 -0.002 0.000 0.901 105 Q HN 0.732 nan 8.270 nan 0.000 0.429 106 G N 0.171 108.972 108.800 0.003 0.000 2.628 106 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.217 106 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.217 106 G C 1.346 176.254 174.900 0.014 0.000 1.240 106 G CA 1.690 46.794 45.100 0.007 0.000 0.792 106 G HN 0.421 nan 8.290 nan 0.000 0.593 107 T N 1.554 116.111 114.554 0.004 0.000 2.665 107 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 107 T C 2.332 177.040 174.700 0.013 0.000 1.035 107 T CA 1.205 63.306 62.100 0.001 0.000 1.151 107 T CB -0.184 68.668 68.868 -0.026 0.000 0.862 107 T HN 0.174 nan 8.240 nan 0.000 0.438 108 I N 0.612 121.186 120.570 0.007 0.000 2.127 108 I HA -0.136 4.033 4.170 -0.001 0.000 0.241 108 I C 2.429 178.561 176.117 0.025 0.000 1.075 108 I CA 1.254 62.561 61.300 0.012 0.000 1.334 108 I CB -0.649 37.352 38.000 0.002 0.000 1.040 108 I HN 0.224 nan 8.210 nan 0.000 0.405 109 L N 1.315 122.552 121.223 0.022 0.000 2.083 109 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 109 L C 2.567 179.459 176.870 0.037 0.000 1.083 109 L CA 2.138 56.992 54.840 0.024 0.000 0.752 109 L CB -1.190 40.877 42.059 0.014 0.000 0.899 109 L HN 0.171 nan 8.230 nan 0.000 0.433 110 A N -0.650 122.205 122.820 0.058 0.000 1.898 110 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 110 A C 2.298 179.976 177.584 0.156 0.000 1.181 110 A CA 1.673 53.765 52.037 0.092 0.000 0.620 110 A CB -0.736 18.360 19.000 0.161 0.000 0.819 110 A HN 0.460 nan 8.150 nan 0.000 0.442 111 L N -0.496 120.819 121.223 0.153 0.000 1.971 111 L HA -0.220 4.119 4.340 -0.001 0.000 0.215 111 L C 2.552 179.481 176.870 0.098 0.000 1.072 111 L CA 1.623 56.538 54.840 0.126 0.000 0.758 111 L CB -0.613 41.473 42.059 0.044 0.000 0.889 111 L HN 0.264 nan 8.230 nan 0.000 0.433 112 V N -0.179 119.775 119.914 0.067 0.000 2.515 112 V HA -0.174 3.946 4.120 -0.001 0.000 0.250 112 V C 2.532 178.652 176.094 0.042 0.000 1.058 112 V CA 1.812 64.146 62.300 0.057 0.000 1.064 112 V CB -1.129 30.719 31.823 0.041 0.000 0.675 112 V HN 0.594 nan 8.190 nan 0.000 0.461 113 G N -0.194 108.624 108.800 0.030 0.000 2.404 113 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.215 113 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.215 113 G C 1.784 176.679 174.900 -0.008 0.000 1.174 113 G CA 0.942 46.043 45.100 0.002 0.000 0.780 113 G HN 0.586 nan 8.290 nan 0.000 0.537 114 A N 0.746 123.566 122.820 0.001 0.000 1.940 114 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 114 A C 2.103 179.711 177.584 0.040 0.000 1.176 114 A CA 2.110 54.142 52.037 -0.008 0.000 0.631 114 A CB -0.521 18.517 19.000 0.064 0.000 0.814 114 A HN 0.365 nan 8.150 nan 0.000 0.446 115 D N -0.391 120.054 120.400 0.075 0.000 2.144 115 D HA -0.099 4.541 4.640 -0.001 0.000 0.199 115 D C 2.002 178.326 176.300 0.041 0.000 0.984 115 D CA 1.530 55.585 54.000 0.093 0.000 0.834 115 D CB -0.300 40.577 40.800 0.128 0.000 0.955 115 D HN 0.376 nan 8.370 nan 0.000 0.465 116 G N 0.720 109.527 108.800 0.011 0.000 2.403 116 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.216 116 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.216 116 G C 1.939 176.826 174.900 -0.022 0.000 1.154 116 G CA 0.434 45.522 45.100 -0.020 0.000 0.784 116 G HN 0.357 nan 8.290 nan 0.000 0.538 117 I N 0.127 120.688 120.570 -0.015 0.000 2.286 117 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 117 I C 2.807 178.921 176.117 -0.005 0.000 1.115 117 I CA 0.763 62.056 61.300 -0.012 0.000 1.392 117 I CB -0.389 37.604 38.000 -0.013 0.000 1.065 117 I HN 0.102 nan 8.210 nan 0.000 0.418 118 M N 1.134 120.734 119.600 0.000 0.000 2.255 118 M HA -0.274 4.205 4.480 -0.001 0.000 0.260 118 M C 2.459 178.758 176.300 -0.002 0.000 1.069 118 M CA 2.469 57.767 55.300 -0.005 0.000 1.089 118 M CB -0.286 32.327 32.600 0.020 0.000 1.269 118 M HN 0.169 nan 8.290 nan 0.000 0.434 119 I N -0.404 120.179 120.570 0.021 0.000 2.439 119 I HA -0.100 4.070 4.170 -0.001 0.000 0.251 119 I C 2.530 178.678 176.117 0.052 0.000 1.139 119 I CA 1.263 62.621 61.300 0.097 0.000 1.438 119 I CB -1.086 37.000 38.000 0.144 0.000 1.085 119 I HN 0.396 nan 8.210 nan 0.000 0.427 120 G N 0.626 109.415 108.800 -0.019 0.000 2.446 120 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 120 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 120 G C 1.771 176.586 174.900 -0.141 0.000 1.168 120 G CA 1.744 46.794 45.100 -0.084 0.000 0.771 120 G HN 0.453 nan 8.290 nan 0.000 0.551 121 T N -0.865 113.641 114.554 -0.081 0.000 2.821 121 T HA 0.070 4.420 4.350 -0.001 0.000 0.267 121 T C 2.445 177.073 174.700 -0.120 0.000 1.046 121 T CA 1.475 63.532 62.100 -0.072 0.000 1.139 121 T CB -0.559 68.404 68.868 0.159 0.000 0.871 121 T HN 0.272 nan 8.240 nan 0.000 0.454 122 G N 1.427 110.173 108.800 -0.090 0.000 2.422 122 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.218 122 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.218 122 G C 1.447 176.184 174.900 -0.272 0.000 1.140 122 G CA 0.742 45.760 45.100 -0.136 0.000 0.775 122 G HN 0.509 nan 8.290 nan 0.000 0.545 123 L N 0.798 121.798 121.223 -0.372 0.000 2.083 123 L HA -0.022 4.318 4.340 -0.001 0.000 0.209 123 L C 2.809 179.396 176.870 -0.472 0.000 1.083 123 L CA 1.256 55.689 54.840 -0.678 0.000 0.752 123 L CB -0.181 41.627 42.059 -0.419 0.000 0.899 123 L HN 0.066 nan 8.230 nan 0.000 0.433 124 V N 0.246 119.870 119.914 -0.482 0.000 2.295 124 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 124 V C 2.689 178.455 176.094 -0.546 0.000 1.049 124 V CA 1.819 63.720 62.300 -0.664 0.000 1.024 124 V CB -1.806 29.254 31.823 -1.271 0.000 0.648 124 V HN 0.632 nan 8.190 nan 0.000 0.447 125 G N -0.095 108.491 108.800 -0.356 0.000 2.469 125 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 125 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 125 G C 1.787 176.759 174.900 0.119 0.000 1.150 125 G CA 1.238 46.350 45.100 0.019 0.000 0.763 125 G HN 0.635 nan 8.290 nan 0.000 0.561 126 A N 0.243 123.114 122.820 0.086 0.000 1.948 126 A HA 0.041 4.360 4.320 -0.001 0.000 0.220 126 A C 2.267 179.845 177.584 -0.010 0.000 1.177 126 A CA 1.477 53.596 52.037 0.135 0.000 0.636 126 A CB -0.291 18.594 19.000 -0.192 0.000 0.815 126 A HN 0.400 nan 8.150 nan 0.000 0.449 127 L N -0.767 120.390 121.223 -0.110 0.000 2.640 127 L HA 0.095 4.435 4.340 -0.001 0.000 0.230 127 L C 0.149 176.976 176.870 -0.072 0.000 1.123 127 L CA -0.271 54.515 54.840 -0.090 0.000 0.900 127 L CB 0.108 42.080 42.059 -0.146 0.000 1.146 127 L HN 0.100 nan 8.230 nan 0.000 0.484 128 T N 0.954 115.463 114.554 -0.075 0.000 2.884 128 T HA 0.082 4.431 4.350 -0.001 0.000 0.298 128 T C 1.198 175.901 174.700 0.006 0.000 0.998 128 T CA -0.253 61.855 62.100 0.013 0.000 1.124 128 T CB 1.072 70.024 68.868 0.140 0.000 0.931 128 T HN 0.140 nan 8.240 nan 0.000 0.531 129 K N 1.430 121.880 120.400 0.083 0.000 2.426 129 K HA 0.123 4.442 4.320 -0.001 0.000 0.193 129 K C 0.184 176.866 176.600 0.137 0.000 1.028 129 K CA 0.153 56.520 56.287 0.132 0.000 1.047 129 K CB 0.271 32.844 32.500 0.121 0.000 0.821 129 K HN 0.306 nan 8.250 nan 0.000 0.513 130 V N 3.523 123.500 119.914 0.105 0.000 2.270 130 V HA 0.001 4.120 4.120 -0.001 0.000 0.263 130 V C 0.999 177.090 176.094 -0.005 0.000 1.066 130 V CA -0.550 61.746 62.300 -0.006 0.000 0.857 130 V CB -0.103 31.588 31.823 -0.220 0.000 1.099 130 V HN 0.172 nan 8.190 nan 0.000 0.476 131 Y N 4.240 124.508 120.300 -0.054 0.000 2.096 131 Y HA -0.339 4.210 4.550 -0.001 0.000 0.276 131 Y C 2.554 178.448 175.900 -0.010 0.000 1.209 131 Y CA 2.162 60.241 58.100 -0.034 0.000 1.137 131 Y CB -0.600 37.952 38.460 0.153 0.000 0.956 131 Y HN 0.649 nan 8.280 nan 0.000 0.506 132 S N -0.603 115.110 115.700 0.020 0.000 2.374 132 S HA -0.260 4.210 4.470 -0.001 0.000 0.227 132 S C 1.791 176.486 174.600 0.159 0.000 1.037 132 S CA 1.692 59.895 58.200 0.006 0.000 1.024 132 S CB -1.056 62.056 63.200 -0.147 0.000 0.861 132 S HN 0.501 nan 8.310 nan 0.000 0.456 133 Y N 2.195 122.590 120.300 0.158 0.000 2.373 133 Y HA 0.142 4.692 4.550 -0.001 0.000 0.293 133 Y C 2.413 178.433 175.900 0.199 0.000 1.129 133 Y CA -0.338 57.844 58.100 0.137 0.000 1.226 133 Y CB -0.768 37.797 38.460 0.174 0.000 1.000 133 Y HN 0.195 nan 8.280 nan 0.000 0.549 134 R N -0.645 120.020 120.500 0.275 0.000 2.119 134 R HA -0.213 4.127 4.340 -0.001 0.000 0.246 134 R C 1.786 178.159 176.300 0.121 0.000 1.146 134 R CA 2.068 58.263 56.100 0.158 0.000 0.962 134 R CB -0.831 29.395 30.300 -0.124 0.000 0.863 134 R HN 0.288 nan 8.270 nan 0.000 0.442 135 F N 0.082 120.237 119.950 0.342 0.000 2.293 135 F HA -0.061 4.466 4.527 -0.001 0.000 0.297 135 F C 2.384 178.365 175.800 0.301 0.000 1.089 135 F CA 0.480 58.670 58.000 0.316 0.000 1.377 135 F CB -0.560 38.516 39.000 0.126 0.000 1.051 135 F HN -0.246 nan 8.300 nan 0.000 0.511 136 V N -1.041 119.056 119.914 0.305 0.000 2.287 136 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 136 V C 2.019 178.102 176.094 -0.019 0.000 1.053 136 V CA 1.758 64.094 62.300 0.060 0.000 1.027 136 V CB -1.098 30.628 31.823 -0.162 0.000 0.646 136 V HN 0.401 nan 8.190 nan 0.000 0.447 137 W N -1.097 120.270 121.300 0.111 0.000 2.381 137 W HA -0.135 4.525 4.660 -0.000 0.000 0.301 137 W C 2.504 179.007 176.519 -0.026 0.000 1.205 137 W CA 0.970 58.321 57.345 0.010 0.000 1.285 137 W CB -0.602 28.842 29.460 -0.027 0.000 1.133 137 W HN 0.339 nan 8.180 nan 0.000 0.521 138 W N 1.297 122.603 121.300 0.009 0.000 2.335 138 W HA -0.284 4.375 4.660 -0.001 0.000 0.311 138 W C 2.346 178.856 176.519 -0.016 0.000 1.213 138 W CA 3.102 60.349 57.345 -0.163 0.000 1.274 138 W CB -0.603 28.771 29.460 -0.143 0.000 1.148 138 W HN -0.137 nan 8.180 nan 0.000 0.498 139 A N 0.078 123.058 122.820 0.267 0.000 1.930 139 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 139 A C 1.904 179.402 177.584 -0.144 0.000 1.175 139 A CA 1.771 53.784 52.037 -0.040 0.000 0.627 139 A CB -0.932 18.194 19.000 0.210 0.000 0.815 139 A HN 0.382 nan 8.150 nan 0.000 0.443 140 I N -0.569 119.965 120.570 -0.059 0.000 2.286 140 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 140 I C 2.811 178.880 176.117 -0.078 0.000 1.115 140 I CA 1.504 62.768 61.300 -0.060 0.000 1.392 140 I CB -0.161 37.826 38.000 -0.023 0.000 1.065 140 I HN 0.376 nan 8.210 nan 0.000 0.418 141 S N -0.057 115.581 115.700 -0.104 0.000 2.356 141 S HA -0.201 4.269 4.470 -0.001 0.000 0.223 141 S C 2.147 176.611 174.600 -0.227 0.000 1.032 141 S CA 2.234 60.347 58.200 -0.145 0.000 1.005 141 S CB -0.416 62.678 63.200 -0.176 0.000 0.867 141 S HN 0.448 nan 8.310 nan 0.000 0.449 142 T N 1.988 116.280 114.554 -0.437 0.000 2.803 142 T HA -0.006 4.344 4.350 -0.001 0.000 0.269 142 T C 1.971 176.536 174.700 -0.225 0.000 1.052 142 T CA 1.268 63.107 62.100 -0.435 0.000 1.136 142 T CB -0.605 67.763 68.868 -0.834 0.000 0.864 142 T HN 0.536 nan 8.240 nan 0.000 0.467 143 A N 1.085 123.795 122.820 -0.182 0.000 1.969 143 A HA 0.299 4.618 4.320 -0.001 0.000 0.218 143 A C 2.574 180.145 177.584 -0.022 0.000 1.169 143 A CA 1.484 53.471 52.037 -0.083 0.000 0.635 143 A CB -0.786 18.173 19.000 -0.067 0.000 0.810 143 A HN 0.502 nan 8.150 nan 0.000 0.445 144 A N -0.694 122.107 122.820 -0.032 0.000 1.968 144 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 144 A C 2.178 179.806 177.584 0.074 0.000 1.169 144 A CA 1.479 53.529 52.037 0.023 0.000 0.638 144 A CB -0.510 18.487 19.000 -0.004 0.000 0.812 144 A HN 0.570 nan 8.150 nan 0.000 0.446 145 M N -0.260 119.357 119.600 0.028 0.000 2.106 145 M HA -0.169 4.311 4.480 -0.001 0.000 0.259 145 M C 1.781 178.114 176.300 0.055 0.000 1.068 145 M CA 1.791 57.129 55.300 0.063 0.000 1.100 145 M CB -0.321 32.306 32.600 0.045 0.000 1.351 145 M HN 0.431 nan 8.290 nan 0.000 0.404 146 L N -1.195 120.052 121.223 0.041 0.000 2.141 146 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 146 L C 2.477 179.411 176.870 0.106 0.000 1.094 146 L CA 1.132 55.996 54.840 0.039 0.000 0.763 146 L CB -1.007 41.052 42.059 0.001 0.000 0.908 146 L HN 0.363 nan 8.230 nan 0.000 0.437 147 Y N 0.982 121.304 120.300 0.037 0.000 2.128 147 Y HA -0.293 4.256 4.550 -0.001 0.000 0.284 147 Y C 2.347 178.261 175.900 0.023 0.000 1.154 147 Y CA 1.730 59.872 58.100 0.070 0.000 1.149 147 Y CB -0.130 38.346 38.460 0.028 0.000 0.976 147 Y HN -0.012 nan 8.280 nan 0.000 0.505 148 I N -0.280 120.337 120.570 0.078 0.000 2.163 148 I HA -0.335 3.835 4.170 -0.001 0.000 0.240 148 I C 2.375 178.377 176.117 -0.192 0.000 1.081 148 I CA 1.334 62.587 61.300 -0.079 0.000 1.353 148 I CB -0.512 37.455 38.000 -0.054 0.000 1.054 148 I HN 0.225 nan 8.210 nan 0.000 0.407 149 L N -0.575 120.560 121.223 -0.148 0.000 2.081 149 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 149 L C 2.686 179.552 176.870 -0.006 0.000 1.080 149 L CA 1.504 56.271 54.840 -0.121 0.000 0.754 149 L CB -0.865 41.157 42.059 -0.063 0.000 0.893 149 L HN 0.341 nan 8.230 nan 0.000 0.433 150 Y N 0.442 120.635 120.300 -0.180 0.000 2.163 150 Y HA -0.153 4.397 4.550 -0.001 0.000 0.288 150 Y C 2.380 178.154 175.900 -0.209 0.000 1.136 150 Y CA 1.172 59.151 58.100 -0.202 0.000 1.147 150 Y CB -0.568 37.762 38.460 -0.217 0.000 0.987 150 Y HN -0.161 nan 8.280 nan 0.000 0.509 151 V N 0.669 120.279 119.914 -0.507 0.000 2.407 151 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 151 V C 1.950 177.898 176.094 -0.243 0.000 1.055 151 V CA 1.412 63.398 62.300 -0.524 0.000 1.049 151 V CB -0.836 30.649 31.823 -0.562 0.000 0.662 151 V HN 0.318 nan 8.190 nan 0.000 0.455 152 L N 0.412 121.535 121.223 -0.167 0.000 3.168 152 L HA 0.159 4.498 4.340 -0.001 0.000 0.253 152 L C -0.250 176.652 176.870 0.054 0.000 1.384 152 L CA 0.586 55.371 54.840 -0.091 0.000 1.131 152 L CB -0.537 41.419 42.059 -0.171 0.000 1.552 152 L HN 0.285 nan 8.230 nan 0.000 0.431 177 V N -0.042 119.821 119.914 -0.085 0.000 3.052 177 V HA 0.049 4.168 4.120 -0.001 0.000 0.254 177 V C 2.209 178.317 176.094 0.023 0.000 1.100 177 V CA 1.320 63.590 62.300 -0.049 0.000 1.112 177 V CB -0.186 31.566 31.823 -0.119 0.000 0.738 177 V HN 0.123 nan 8.190 nan 0.000 0.469 178 T N 0.910 115.459 114.554 -0.008 0.000 2.708 178 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 178 T C 2.006 176.838 174.700 0.220 0.000 1.037 178 T CA 1.922 64.150 62.100 0.212 0.000 1.146 178 T CB -0.172 68.733 68.868 0.061 0.000 0.865 178 T HN 0.280 nan 8.240 nan 0.000 0.435 179 V N 1.368 121.319 119.914 0.061 0.000 2.220 179 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 179 V C 2.646 178.847 176.094 0.178 0.000 1.056 179 V CA 2.104 64.464 62.300 0.100 0.000 1.016 179 V CB -0.955 30.940 31.823 0.120 0.000 0.639 179 V HN 0.358 nan 8.190 nan 0.000 0.446 180 V N -0.440 119.564 119.914 0.149 0.000 2.407 180 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 180 V C 2.264 178.475 176.094 0.195 0.000 1.055 180 V CA 2.160 64.545 62.300 0.142 0.000 1.049 180 V CB -0.638 31.240 31.823 0.092 0.000 0.662 180 V HN 0.530 nan 8.190 nan 0.000 0.455 181 L N -0.907 120.475 121.223 0.266 0.000 2.005 181 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 181 L C 2.229 179.367 176.870 0.447 0.000 1.072 181 L CA 1.993 57.023 54.840 0.316 0.000 0.744 181 L CB -0.424 41.858 42.059 0.372 0.000 0.895 181 L HN 0.341 nan 8.230 nan 0.000 0.433 182 W N -0.034 121.408 121.300 0.236 0.000 2.363 182 W HA -0.077 4.583 4.660 -0.000 0.000 0.296 182 W C 2.792 179.449 176.519 0.230 0.000 1.212 182 W CA 1.232 58.725 57.345 0.247 0.000 1.260 182 W CB -1.344 28.186 29.460 0.117 0.000 1.131 182 W HN 0.146 nan 8.180 nan 0.000 0.530 183 S N 0.171 116.097 115.700 0.377 0.000 2.474 183 S HA -0.036 4.433 4.470 -0.001 0.000 0.235 183 S C 1.964 176.700 174.600 0.228 0.000 0.997 183 S CA 1.029 59.379 58.200 0.250 0.000 0.949 183 S CB -0.653 62.651 63.200 0.173 0.000 0.766 183 S HN 0.250 nan 8.310 nan 0.000 0.517 184 A N 0.510 123.449 122.820 0.198 0.000 2.014 184 A HA 0.041 4.360 4.320 -0.001 0.000 0.218 184 A C 1.720 179.348 177.584 0.073 0.000 1.163 184 A CA 0.748 52.833 52.037 0.079 0.000 0.652 184 A CB -0.724 18.254 19.000 -0.037 0.000 0.808 184 A HN 0.490 nan 8.150 nan 0.000 0.449 185 Y N 0.714 121.106 120.300 0.152 0.000 2.097 185 Y HA -0.137 4.412 4.550 -0.001 0.000 0.282 185 Y C -0.066 176.059 175.900 0.375 0.000 1.152 185 Y CA 2.211 60.471 58.100 0.267 0.000 1.136 185 Y CB -1.387 37.055 38.460 -0.031 0.000 0.975 185 Y HN 0.319 nan 8.280 nan 0.000 0.498 186 P HA -0.128 nan 4.420 nan 0.000 0.218 186 P C 1.714 179.433 177.300 0.700 0.000 1.149 186 P CA 1.495 64.922 63.100 0.544 0.000 0.817 186 P CB -0.056 31.789 31.700 0.242 0.000 0.785 187 V N 0.160 120.334 119.914 0.433 0.000 2.270 187 V HA -0.175 3.945 4.120 -0.001 0.000 0.245 187 V C 2.736 178.985 176.094 0.258 0.000 1.043 187 V CA 1.715 64.212 62.300 0.329 0.000 1.014 187 V CB -1.226 30.702 31.823 0.175 0.000 0.645 187 V HN -0.060 nan 8.190 nan 0.000 0.447 188 V N -1.377 118.618 119.914 0.134 0.000 2.490 188 V HA -0.276 3.843 4.120 -0.001 0.000 0.250 188 V C 1.988 178.198 176.094 0.192 0.000 1.061 188 V CA 2.061 64.329 62.300 -0.053 0.000 1.064 188 V CB -0.857 30.624 31.823 -0.571 0.000 0.670 188 V HN 0.738 nan 8.190 nan 0.000 0.461 189 W N 0.195 121.716 121.300 0.369 0.000 2.355 189 W HA -0.216 4.443 4.660 -0.001 0.000 0.309 189 W C 2.235 178.956 176.519 0.336 0.000 1.206 189 W CA 1.770 59.430 57.345 0.524 0.000 1.284 189 W CB -0.236 29.640 29.460 0.693 0.000 1.145 189 W HN 0.174 nan 8.180 nan 0.000 0.502 190 L N 1.416 123.039 121.223 0.667 0.000 1.994 190 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 190 L C 2.442 179.410 176.870 0.164 0.000 1.071 190 L CA 2.359 57.387 54.840 0.314 0.000 0.745 190 L CB -1.368 40.727 42.059 0.059 0.000 0.892 190 L HN 0.302 nan 8.230 nan 0.000 0.431 191 I N -2.383 118.258 120.570 0.120 0.000 2.928 191 I HA 0.142 4.311 4.170 -0.001 0.000 0.266 191 I C 1.271 177.410 176.117 0.037 0.000 1.234 191 I CA 0.514 61.848 61.300 0.057 0.000 1.483 191 I CB -1.556 36.459 38.000 0.025 0.000 1.097 191 I HN 0.204 nan 8.210 nan 0.000 0.455 192 G N 1.510 110.329 108.800 0.032 0.000 2.771 192 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.242 192 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.242 192 G C 0.958 175.837 174.900 -0.035 0.000 1.233 192 G CA 0.429 45.523 45.100 -0.009 0.000 0.858 192 G HN 0.519 nan 8.290 nan 0.000 0.591 193 S N -1.522 114.169 115.700 -0.016 0.000 2.607 193 S HA 0.030 4.500 4.470 -0.001 0.000 0.224 193 S C 1.336 175.928 174.600 -0.013 0.000 0.969 193 S CA 1.053 59.258 58.200 0.008 0.000 0.927 193 S CB 0.034 63.255 63.200 0.035 0.000 0.772 193 S HN 0.688 nan 8.310 nan 0.000 0.533 194 E N 0.284 120.345 120.200 -0.232 0.000 2.452 194 E HA 0.245 4.595 4.350 -0.001 0.000 0.197 194 E C 1.327 177.383 176.600 -0.906 0.000 1.022 194 E CA 0.256 56.356 56.400 -0.500 0.000 0.890 194 E CB 0.442 29.714 29.700 -0.714 0.000 0.918 194 E HN 0.662 nan 8.360 nan 0.000 0.496 195 G N 0.457 108.916 108.800 -0.568 0.000 3.414 195 G HA2 0.326 4.286 3.960 -0.001 0.000 0.196 195 G HA3 0.326 4.286 3.960 -0.001 0.000 0.196 195 G C 1.057 176.219 174.900 0.437 0.000 1.486 195 G CA 0.237 45.262 45.100 -0.125 0.000 0.811 195 G HN 0.133 nan 8.290 nan 0.000 0.704 196 A N -0.994 122.072 122.820 0.410 0.000 2.019 196 A HA 0.377 4.696 4.320 -0.001 0.000 0.219 196 A C 1.892 179.646 177.584 0.284 0.000 1.164 196 A CA 1.963 54.198 52.037 0.330 0.000 0.644 196 A CB -0.920 18.130 19.000 0.083 0.000 0.805 196 A HN 2.352 nan 8.150 nan 0.000 0.449 197 G N -1.255 107.656 108.800 0.185 0.000 2.291 197 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.271 197 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.271 197 G C 0.280 175.224 174.900 0.073 0.000 1.099 197 G CA 0.209 45.380 45.100 0.117 0.000 0.919 197 G HN 0.266 nan 8.290 nan 0.000 0.496 198 I N -0.426 120.175 120.570 0.051 0.000 3.035 198 I HA 0.182 4.352 4.170 -0.001 0.000 0.271 198 I C 1.570 177.693 176.117 0.011 0.000 1.190 198 I CA 0.846 62.162 61.300 0.028 0.000 1.472 198 I CB 0.207 38.218 38.000 0.018 0.000 1.116 198 I HN 0.663 nan 8.210 nan 0.000 0.443 199 V N -1.047 118.869 119.914 0.004 0.000 2.604 199 V HA 0.665 4.785 4.120 -0.001 0.000 0.305 199 V C -2.770 173.323 176.094 -0.002 0.000 1.043 199 V CA -2.084 60.210 62.300 -0.010 0.000 0.888 199 V CB 1.569 33.370 31.823 -0.037 0.000 0.995 199 V HN -0.114 nan 8.190 nan 0.000 0.429 200 P HA 0.229 nan 4.420 nan 0.000 0.272 200 P C 1.089 178.406 177.300 0.028 0.000 1.240 200 P CA -0.387 62.725 63.100 0.019 0.000 0.791 200 P CB 0.777 32.493 31.700 0.027 0.000 0.978 201 L N 1.506 122.762 121.223 0.055 0.000 2.043 201 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 201 L C 1.947 178.873 176.870 0.094 0.000 1.075 201 L CA 2.328 57.222 54.840 0.091 0.000 0.752 201 L CB -1.012 41.125 42.059 0.130 0.000 0.891 201 L HN 0.261 nan 8.230 nan 0.000 0.432 202 N N 0.025 118.790 118.700 0.108 0.000 2.247 202 N HA -0.267 4.473 4.740 -0.001 0.000 0.189 202 N C 1.480 177.002 175.510 0.020 0.000 1.009 202 N CA 2.229 55.372 53.050 0.155 0.000 0.872 202 N CB -0.268 38.328 38.487 0.183 0.000 0.980 202 N HN 0.565 nan 8.380 nan 0.000 0.436 203 I N 0.002 120.533 120.570 -0.064 0.000 3.339 203 I HA 0.048 4.218 4.170 -0.001 0.000 0.285 203 I C 2.145 178.138 176.117 -0.207 0.000 1.201 203 I CA 0.223 61.400 61.300 -0.205 0.000 1.434 203 I CB -0.230 37.683 38.000 -0.144 0.000 1.152 203 I HN 0.255 nan 8.210 nan 0.000 0.443 204 E N 0.112 120.253 120.200 -0.100 0.000 2.118 204 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 204 E C 1.749 178.331 176.600 -0.029 0.000 0.992 204 E CA 2.041 58.386 56.400 -0.093 0.000 0.804 204 E CB -0.110 29.608 29.700 0.030 0.000 0.741 204 E HN 0.400 nan 8.360 nan 0.000 0.458 205 T N 1.817 116.390 114.554 0.031 0.000 2.708 205 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 205 T C 1.792 176.496 174.700 0.006 0.000 1.037 205 T CA 1.227 63.379 62.100 0.087 0.000 1.146 205 T CB -0.412 68.500 68.868 0.073 0.000 0.865 205 T HN 0.171 nan 8.240 nan 0.000 0.435 206 L N 1.770 122.803 121.223 -0.317 0.000 1.971 206 L HA -0.098 4.241 4.340 -0.001 0.000 0.215 206 L C 2.188 178.868 176.870 -0.317 0.000 1.072 206 L CA 1.800 56.275 54.840 -0.610 0.000 0.758 206 L CB -1.034 40.345 42.059 -1.133 0.000 0.889 206 L HN 0.292 nan 8.230 nan 0.000 0.433 207 L N -2.125 118.911 121.223 -0.311 0.000 2.083 207 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 207 L C 2.526 179.263 176.870 -0.222 0.000 1.083 207 L CA 1.113 55.777 54.840 -0.293 0.000 0.752 207 L CB -0.958 40.876 42.059 -0.374 0.000 0.899 207 L HN 0.183 nan 8.230 nan 0.000 0.433 208 F N -0.061 119.882 119.950 -0.012 0.000 2.146 208 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 208 F C 2.668 178.570 175.800 0.170 0.000 1.096 208 F CA 1.297 59.357 58.000 0.100 0.000 1.275 208 F CB -0.527 38.617 39.000 0.241 0.000 1.008 208 F HN 0.023 nan 8.300 nan 0.000 0.480 209 M N 0.127 119.936 119.600 0.347 0.000 2.073 209 M HA -0.217 4.262 4.480 -0.001 0.000 0.258 209 M C 2.170 178.546 176.300 0.127 0.000 1.070 209 M CA 1.906 57.363 55.300 0.261 0.000 1.103 209 M CB -0.606 32.099 32.600 0.174 0.000 1.321 209 M HN 0.036 nan 8.290 nan 0.000 0.405 210 V N 1.216 121.158 119.914 0.047 0.000 2.324 210 V HA -0.317 3.802 4.120 -0.001 0.000 0.250 210 V C 2.580 178.703 176.094 0.048 0.000 1.060 210 V CA 1.819 64.127 62.300 0.014 0.000 1.042 210 V CB -0.936 30.856 31.823 -0.052 0.000 0.650 210 V HN 0.519 nan 8.190 nan 0.000 0.450 211 L N -0.330 120.917 121.223 0.040 0.000 2.017 211 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 211 L C 2.476 179.499 176.870 0.255 0.000 1.073 211 L CA 1.715 56.574 54.840 0.031 0.000 0.745 211 L CB -0.755 41.120 42.059 -0.306 0.000 0.894 211 L HN 0.332 nan 8.230 nan 0.000 0.432 212 D N -0.307 120.325 120.400 0.387 0.000 2.117 212 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 212 D C 2.325 178.779 176.300 0.256 0.000 0.987 212 D CA 1.222 55.484 54.000 0.437 0.000 0.829 212 D CB -0.167 40.951 40.800 0.531 0.000 0.961 212 D HN 0.115 nan 8.370 nan 0.000 0.460 213 V N 1.546 121.556 119.914 0.160 0.000 2.343 213 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 213 V C 2.491 178.672 176.094 0.144 0.000 1.051 213 V CA 1.932 64.298 62.300 0.110 0.000 1.036 213 V CB -0.703 31.148 31.823 0.046 0.000 0.654 213 V HN 0.163 nan 8.190 nan 0.000 0.451 214 S N 0.981 116.771 115.700 0.149 0.000 2.402 214 S HA -0.101 4.369 4.470 -0.001 0.000 0.229 214 S C 2.130 176.879 174.600 0.248 0.000 1.021 214 S CA 1.239 59.540 58.200 0.169 0.000 0.974 214 S CB -0.482 62.801 63.200 0.138 0.000 0.800 214 S HN 0.630 nan 8.310 nan 0.000 0.484 215 A N 1.954 124.932 122.820 0.263 0.000 1.898 215 A HA 0.073 4.393 4.320 -0.001 0.000 0.214 215 A C 2.159 179.840 177.584 0.161 0.000 1.183 215 A CA 1.237 53.446 52.037 0.288 0.000 0.622 215 A CB -0.366 18.763 19.000 0.215 0.000 0.824 215 A HN 0.395 nan 8.150 nan 0.000 0.444 216 K N -0.729 119.764 120.400 0.156 0.000 2.062 216 K HA 0.026 4.345 4.320 -0.001 0.000 0.205 216 K C 1.721 178.409 176.600 0.145 0.000 1.051 216 K CA 1.524 57.878 56.287 0.111 0.000 0.941 216 K CB -0.073 32.514 32.500 0.145 0.000 0.719 216 K HN 0.307 nan 8.250 nan 0.000 0.440 217 V N -0.939 119.100 119.914 0.208 0.000 2.599 217 V HA 0.082 4.201 4.120 -0.001 0.000 0.237 217 V C 2.137 178.420 176.094 0.315 0.000 1.081 217 V CA 1.488 63.969 62.300 0.303 0.000 1.107 217 V CB -0.583 31.375 31.823 0.225 0.000 0.808 217 V HN 0.384 nan 8.190 nan 0.000 0.486 218 G N -0.017 108.923 108.800 0.233 0.000 2.421 218 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.216 218 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.216 218 G C 1.576 176.653 174.900 0.295 0.000 1.171 218 G CA 1.135 46.365 45.100 0.217 0.000 0.775 218 G HN 0.377 nan 8.290 nan 0.000 0.543 219 F N 2.856 122.885 119.950 0.132 0.000 2.126 219 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 219 F C 2.478 178.345 175.800 0.110 0.000 1.096 219 F CA 1.137 59.210 58.000 0.120 0.000 1.255 219 F CB -0.829 38.252 39.000 0.135 0.000 0.997 219 F HN 0.115 nan 8.300 nan 0.000 0.479 220 G N 0.702 109.690 108.800 0.313 0.000 2.418 220 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 220 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 220 G C 1.956 177.084 174.900 0.379 0.000 1.158 220 G CA 0.934 46.107 45.100 0.121 0.000 0.771 220 G HN 0.436 nan 8.290 nan 0.000 0.545 221 L N 0.049 121.615 121.223 0.571 0.000 1.970 221 L HA 0.000 4.340 4.340 -0.001 0.000 0.212 221 L C 1.574 178.598 176.870 0.257 0.000 1.071 221 L CA 0.114 55.225 54.840 0.452 0.000 0.751 221 L CB -0.495 41.710 42.059 0.243 0.000 0.889 221 L HN 0.119 nan 8.230 nan 0.000 0.432 222 I N 0.000 120.691 120.570 0.201 0.000 2.984 222 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 222 I CA 0.000 61.370 61.300 0.117 0.000 1.566 222 I CB 0.000 38.045 38.000 0.075 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494