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 2wsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYRTVFRLD GACAAVTGAG SGIGLEICRA FAASGARLIL IDREAAALDR DATA SEQUENCE AAQELGAAVA ARIVADVTDA EAMTAAAAEA EAVAPVSILV NSAGIARLHD DATA SEQUENCE ALETDDATWR QVMAVNVDGM FWASRAFGRA MVARGAGAIV NLGSMSGTIV DATA SEQUENCE NRPQFASSYM ASKGAVHQLT RALAAEWAGR GVRVNALAPG YVATEMTLKM DATA SEQUENCE RERPELFETW LDMTPMGRCG EPSEIAAAAL FLASPAASYV TGAILAVDGG DATA SEQUENCE YTVW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.035 176.300 -0.443 0.000 1.140 1 M CA 0.000 55.037 55.300 -0.439 0.000 0.988 1 M CB 0.000 32.146 32.600 -0.756 0.000 1.302 2 D N 2.760 122.954 120.400 -0.344 0.000 2.441 2 D HA 0.267 4.907 4.640 -0.000 0.000 0.221 2 D C -0.079 176.081 176.300 -0.234 0.000 1.156 2 D CA 0.247 54.121 54.000 -0.210 0.000 0.896 2 D CB 0.132 40.861 40.800 -0.119 0.000 1.028 2 D HN 0.600 nan 8.370 nan 0.000 0.509 3 Y N 2.173 122.449 120.300 -0.040 0.000 2.571 3 Y HA 0.025 4.575 4.550 -0.000 0.000 0.294 3 Y C 2.249 178.151 175.900 0.003 0.000 1.141 3 Y CA 0.500 58.571 58.100 -0.048 0.000 1.308 3 Y CB 0.081 38.542 38.460 0.002 0.000 1.002 3 Y HN 0.308 nan 8.280 nan 0.000 0.551 4 R N -0.694 119.885 120.500 0.133 0.000 2.148 4 R HA -0.078 4.262 4.340 -0.000 0.000 0.227 4 R C 1.652 178.008 176.300 0.095 0.000 1.103 4 R CA 1.753 57.925 56.100 0.121 0.000 0.983 4 R CB -0.334 30.013 30.300 0.078 0.000 0.874 4 R HN 0.377 nan 8.270 nan 0.000 0.451 5 T N -3.673 110.897 114.554 0.026 0.000 3.040 5 T HA 0.119 4.469 4.350 -0.000 0.000 0.266 5 T C 1.450 176.118 174.700 -0.054 0.000 1.005 5 T CA -0.218 61.885 62.100 0.005 0.000 0.906 5 T CB 0.582 69.438 68.868 -0.020 0.000 1.082 5 T HN -0.037 nan 8.240 nan 0.000 0.531 6 V N 0.598 120.418 119.914 -0.157 0.000 2.913 6 V HA 0.131 4.250 4.120 -0.000 0.000 0.260 6 V C 1.195 177.073 176.094 -0.360 0.000 1.098 6 V CA 1.246 63.356 62.300 -0.318 0.000 1.121 6 V CB -0.858 30.684 31.823 -0.467 0.000 0.714 6 V HN 0.586 nan 8.190 nan 0.000 0.487 7 F N 0.015 119.996 119.950 0.051 0.000 2.765 7 F HA 0.348 4.875 4.527 -0.000 0.000 0.302 7 F C 1.426 177.221 175.800 -0.009 0.000 1.111 7 F CA -0.337 57.692 58.000 0.049 0.000 1.359 7 F CB -0.157 38.897 39.000 0.090 0.000 1.097 7 F HN -0.017 nan 8.300 nan 0.000 0.577 8 R N 0.809 121.369 120.500 0.100 0.000 2.577 8 R HA 0.385 4.725 4.340 -0.000 0.000 0.269 8 R C 0.287 176.565 176.300 -0.036 0.000 1.084 8 R CA -0.215 55.907 56.100 0.037 0.000 1.163 8 R CB 0.729 31.044 30.300 0.025 0.000 1.100 8 R HN 0.205 nan 8.270 nan 0.000 0.547 9 L N 1.290 122.475 121.223 -0.063 0.000 3.288 9 L HA 0.203 4.543 4.340 -0.000 0.000 0.293 9 L C -0.427 176.406 176.870 -0.061 0.000 1.294 9 L CA -0.376 54.399 54.840 -0.108 0.000 1.006 9 L CB 0.475 42.410 42.059 -0.208 0.000 1.407 9 L HN 0.330 nan 8.230 nan 0.000 0.592 10 D N 1.969 122.348 120.400 -0.036 0.000 2.581 10 D HA 0.087 4.727 4.640 -0.000 0.000 0.238 10 D C 1.335 177.620 176.300 -0.024 0.000 1.145 10 D CA 1.682 55.670 54.000 -0.021 0.000 0.866 10 D CB 1.270 42.060 40.800 -0.018 0.000 1.151 10 D HN 0.502 nan 8.370 nan 0.000 0.500 11 G N 1.495 110.286 108.800 -0.015 0.000 2.225 11 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 11 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 11 G C 0.504 175.395 174.900 -0.015 0.000 0.988 11 G CA 0.319 45.411 45.100 -0.014 0.000 0.625 11 G HN 0.867 nan 8.290 nan 0.000 0.527 12 A N -0.853 121.953 122.820 -0.024 0.000 2.304 12 A HA 0.679 4.999 4.320 -0.000 0.000 0.271 12 A C 0.550 178.134 177.584 0.000 0.000 1.091 12 A CA 0.464 52.486 52.037 -0.025 0.000 0.812 12 A CB 1.106 20.071 19.000 -0.058 0.000 1.056 12 A HN 1.655 nan 8.150 nan 0.000 0.489 13 C N 1.302 120.610 119.300 0.013 0.000 2.369 13 C HA 0.778 5.238 4.460 -0.000 0.000 0.322 13 C C 0.247 175.263 174.990 0.044 0.000 1.258 13 C CA 0.087 59.126 59.018 0.035 0.000 1.487 13 C CB -0.198 27.565 27.740 0.038 0.000 2.165 13 C HN 1.172 nan 8.230 nan 0.000 0.483 14 A N 4.653 127.517 122.820 0.073 0.000 2.303 14 A HA 0.831 5.151 4.320 -0.000 0.000 0.320 14 A C -0.056 177.536 177.584 0.013 0.000 1.192 14 A CA -0.144 51.950 52.037 0.096 0.000 0.821 14 A CB 0.922 20.106 19.000 0.307 0.000 1.188 14 A HN 1.692 nan 8.150 nan 0.000 0.492 15 A N 1.945 124.697 122.820 -0.114 0.000 2.309 15 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 15 A C -0.490 176.949 177.584 -0.242 0.000 1.165 15 A CA -0.325 51.549 52.037 -0.272 0.000 0.821 15 A CB 0.483 19.022 19.000 -0.768 0.000 1.102 15 A HN 1.171 nan 8.150 nan 0.000 0.500 16 V N 3.132 122.931 119.914 -0.191 0.000 2.409 16 V HA 0.398 4.517 4.120 -0.000 0.000 0.290 16 V C 0.537 176.551 176.094 -0.134 0.000 1.017 16 V CA -0.196 62.006 62.300 -0.164 0.000 0.841 16 V CB 1.492 33.212 31.823 -0.172 0.000 1.003 16 V HN 1.109 nan 8.190 nan 0.000 0.426 17 T N 0.992 115.474 114.554 -0.120 0.000 2.904 17 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 17 T C 1.152 175.822 174.700 -0.050 0.000 1.018 17 T CA 0.529 62.591 62.100 -0.063 0.000 1.075 17 T CB 1.394 70.244 68.868 -0.029 0.000 0.986 17 T HN 2.029 nan 8.240 nan 0.000 0.523 18 G N 0.825 109.610 108.800 -0.026 0.000 2.198 18 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.260 18 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.260 18 G C 0.928 175.805 174.900 -0.038 0.000 1.025 18 G CA 0.181 45.267 45.100 -0.023 0.000 0.769 18 G HN 1.545 nan 8.290 nan 0.000 0.507 19 A N -0.312 122.481 122.820 -0.045 0.000 2.172 19 A HA 0.409 4.729 4.320 -0.000 0.000 0.216 19 A C 2.496 180.058 177.584 -0.037 0.000 1.154 19 A CA 1.969 53.972 52.037 -0.055 0.000 0.701 19 A CB -0.331 18.635 19.000 -0.057 0.000 0.789 19 A HN 1.537 nan 8.150 nan 0.000 0.465 20 G N -1.462 107.324 108.800 -0.022 0.000 2.744 20 G HA2 0.291 4.251 3.960 -0.000 0.000 0.211 20 G HA3 0.291 4.251 3.960 -0.000 0.000 0.211 20 G C 0.490 175.383 174.900 -0.013 0.000 1.143 20 G CA 0.998 46.089 45.100 -0.014 0.000 0.788 20 G HN 0.621 nan 8.290 nan 0.000 0.534 21 S N -2.830 112.860 115.700 -0.017 0.000 2.625 21 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 21 S C 0.614 175.204 174.600 -0.017 0.000 1.161 21 S CA 0.720 58.913 58.200 -0.012 0.000 0.820 21 S CB 0.888 64.086 63.200 -0.004 0.000 1.137 21 S HN 1.520 nan 8.310 nan 0.000 0.470 22 G N 2.483 111.277 108.800 -0.010 0.000 2.611 22 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.301 22 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.301 22 G C 0.869 175.759 174.900 -0.018 0.000 1.233 22 G CA 0.619 45.715 45.100 -0.006 0.000 0.993 22 G HN 1.014 nan 8.290 nan 0.000 0.553 23 I N 1.798 122.357 120.570 -0.018 0.000 2.226 23 I HA -0.031 4.139 4.170 -0.000 0.000 0.245 23 I C 3.119 179.193 176.117 -0.072 0.000 1.100 23 I CA 1.883 63.163 61.300 -0.034 0.000 1.374 23 I CB -0.740 37.246 38.000 -0.023 0.000 1.057 23 I HN 0.632 nan 8.210 nan 0.000 0.413 24 G N 1.045 109.802 108.800 -0.072 0.000 2.446 24 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 24 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 24 G C 1.636 176.462 174.900 -0.124 0.000 1.168 24 G CA 0.721 45.756 45.100 -0.110 0.000 0.771 24 G HN 0.249 nan 8.290 nan 0.000 0.551 25 L N 0.811 121.987 121.223 -0.079 0.000 2.012 25 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 25 L C 2.584 179.408 176.870 -0.077 0.000 1.073 25 L CA 2.667 57.467 54.840 -0.067 0.000 0.748 25 L CB -0.726 41.309 42.059 -0.039 0.000 0.891 25 L HN 0.316 nan 8.230 nan 0.000 0.431 26 E N -0.318 119.841 120.200 -0.069 0.000 2.150 26 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 26 E C 2.134 178.676 176.600 -0.097 0.000 0.985 26 E CA 1.469 57.834 56.400 -0.058 0.000 0.814 26 E CB -0.355 29.325 29.700 -0.033 0.000 0.752 26 E HN 0.630 nan 8.360 nan 0.000 0.466 27 I N -0.233 120.226 120.570 -0.184 0.000 2.226 27 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 27 I C 2.151 177.991 176.117 -0.462 0.000 1.100 27 I CA 0.773 61.837 61.300 -0.393 0.000 1.374 27 I CB -0.251 37.426 38.000 -0.538 0.000 1.057 27 I HN 0.288 nan 8.210 nan 0.000 0.413 28 C N 0.573 119.700 119.300 -0.289 0.000 2.413 28 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 28 C C 2.880 177.847 174.990 -0.039 0.000 1.248 28 C CA 0.897 59.819 59.018 -0.159 0.000 1.742 28 C CB -1.305 26.375 27.740 -0.099 0.000 2.017 28 C HN 0.435 nan 8.230 nan 0.000 0.481 29 R N 1.009 121.490 120.500 -0.031 0.000 2.081 29 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 29 R C 2.411 178.748 176.300 0.062 0.000 1.131 29 R CA 1.667 57.776 56.100 0.016 0.000 0.960 29 R CB -0.528 29.775 30.300 0.005 0.000 0.856 29 R HN 0.565 nan 8.270 nan 0.000 0.436 30 A N 0.735 123.600 122.820 0.075 0.000 1.898 30 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 30 A C 1.816 179.591 177.584 0.318 0.000 1.181 30 A CA 1.106 53.245 52.037 0.170 0.000 0.620 30 A CB -0.424 18.694 19.000 0.196 0.000 0.819 30 A HN 0.154 nan 8.150 nan 0.000 0.442 31 F N 0.070 120.028 119.950 0.015 0.000 2.206 31 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 31 F C 2.810 178.619 175.800 0.014 0.000 1.090 31 F CA 0.080 58.090 58.000 0.016 0.000 1.323 31 F CB -1.170 37.833 39.000 0.005 0.000 1.028 31 F HN 0.273 nan 8.300 nan 0.000 0.492 32 A N 0.136 123.077 122.820 0.202 0.000 1.908 32 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 32 A C 2.425 180.061 177.584 0.086 0.000 1.181 32 A CA 1.952 54.055 52.037 0.109 0.000 0.627 32 A CB -1.209 17.835 19.000 0.074 0.000 0.818 32 A HN 0.265 nan 8.150 nan 0.000 0.445 33 A N -0.982 121.893 122.820 0.091 0.000 2.119 33 A HA 0.091 4.410 4.320 -0.000 0.000 0.217 33 A C 2.030 179.653 177.584 0.065 0.000 1.153 33 A CA 1.557 53.636 52.037 0.068 0.000 0.692 33 A CB -0.388 18.652 19.000 0.066 0.000 0.799 33 A HN 0.411 nan 8.150 nan 0.000 0.458 34 S N -1.590 114.155 115.700 0.075 0.000 2.577 34 S HA 0.394 4.864 4.470 -0.000 0.000 0.219 34 S C 1.292 175.904 174.600 0.021 0.000 0.962 34 S CA 0.632 58.860 58.200 0.047 0.000 0.921 34 S CB 0.282 63.499 63.200 0.028 0.000 0.789 34 S HN 1.485 nan 8.310 nan 0.000 0.497 35 G N 1.116 109.936 108.800 0.032 0.000 2.176 35 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.232 35 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.232 35 G C 0.147 175.058 174.900 0.017 0.000 0.986 35 G CA -0.209 44.903 45.100 0.020 0.000 0.643 35 G HN 0.802 nan 8.290 nan 0.000 0.522 36 A N 0.297 123.135 122.820 0.029 0.000 2.302 36 A HA 0.801 5.121 4.320 -0.000 0.000 0.285 36 A C 0.731 178.351 177.584 0.059 0.000 1.105 36 A CA -0.283 51.775 52.037 0.035 0.000 0.816 36 A CB 0.505 19.535 19.000 0.049 0.000 1.067 36 A HN 0.414 nan 8.150 nan 0.000 0.489 37 R N 0.180 120.710 120.500 0.049 0.000 2.500 37 R HA 0.579 4.919 4.340 -0.000 0.000 0.275 37 R C -1.070 175.267 176.300 0.062 0.000 1.051 37 R CA -0.266 55.863 56.100 0.049 0.000 1.088 37 R CB 0.701 31.022 30.300 0.035 0.000 1.063 37 R HN 0.638 nan 8.270 nan 0.000 0.511 38 L N 2.813 124.067 121.223 0.051 0.000 2.370 38 L HA 0.502 4.842 4.340 -0.000 0.000 0.266 38 L C -0.567 176.320 176.870 0.027 0.000 1.002 38 L CA -1.028 53.839 54.840 0.044 0.000 0.818 38 L CB 2.015 44.094 42.059 0.033 0.000 1.325 38 L HN 0.355 nan 8.230 nan 0.000 0.418 39 I N 4.130 124.706 120.570 0.010 0.000 2.359 39 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 39 I C -0.154 175.952 176.117 -0.019 0.000 1.018 39 I CA -0.341 60.965 61.300 0.010 0.000 1.173 39 I CB 1.229 39.245 38.000 0.026 0.000 1.326 39 I HN 0.410 nan 8.210 nan 0.000 0.462 40 L N 7.097 128.317 121.223 -0.005 0.000 2.290 40 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 40 L C -0.098 176.770 176.870 -0.003 0.000 1.078 40 L CA -0.170 54.661 54.840 -0.016 0.000 0.815 40 L CB 0.741 42.795 42.059 -0.007 0.000 1.162 40 L HN 0.400 nan 8.230 nan 0.000 0.435 41 I N 3.352 123.912 120.570 -0.015 0.000 2.447 41 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 41 I C -0.774 175.348 176.117 0.008 0.000 1.023 41 I CA -0.269 61.038 61.300 0.012 0.000 1.083 41 I CB 2.094 40.106 38.000 0.020 0.000 1.245 41 I HN 0.609 nan 8.210 nan 0.000 0.434 42 D N 4.154 124.566 120.400 0.020 0.000 2.654 42 D HA 0.193 4.833 4.640 -0.000 0.000 0.231 42 D C 0.214 176.530 176.300 0.026 0.000 1.239 42 D CA -0.532 53.478 54.000 0.018 0.000 0.790 42 D CB 2.283 43.087 40.800 0.007 0.000 1.480 42 D HN 0.664 nan 8.370 nan 0.000 0.442 43 R N 0.868 121.384 120.500 0.028 0.000 2.236 43 R HA 0.125 4.464 4.340 -0.000 0.000 0.208 43 R C 0.026 176.340 176.300 0.022 0.000 1.036 43 R CA 0.628 56.745 56.100 0.029 0.000 1.001 43 R CB 0.229 30.548 30.300 0.032 0.000 0.896 43 R HN 0.195 nan 8.270 nan 0.000 0.464 44 E N 1.012 121.222 120.200 0.017 0.000 2.014 44 E HA 0.223 4.573 4.350 -0.000 0.000 0.275 44 E C 0.234 176.841 176.600 0.012 0.000 0.997 44 E CA -0.167 56.241 56.400 0.014 0.000 0.804 44 E CB 1.560 31.266 29.700 0.011 0.000 1.090 44 E HN 0.361 nan 8.360 nan 0.000 0.401 45 A N 3.539 126.366 122.820 0.012 0.000 1.917 45 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 45 A C 2.187 179.776 177.584 0.008 0.000 1.182 45 A CA 2.111 54.155 52.037 0.011 0.000 0.633 45 A CB -0.340 18.666 19.000 0.011 0.000 0.819 45 A HN 0.647 nan 8.150 nan 0.000 0.448 46 A N -0.599 122.225 122.820 0.007 0.000 1.969 46 A HA 0.229 4.549 4.320 -0.000 0.000 0.218 46 A C 2.409 179.995 177.584 0.004 0.000 1.169 46 A CA 1.874 53.914 52.037 0.005 0.000 0.635 46 A CB -0.755 18.247 19.000 0.005 0.000 0.810 46 A HN 1.035 nan 8.150 nan 0.000 0.445 47 A N -0.376 122.447 122.820 0.004 0.000 1.930 47 A HA 0.122 4.442 4.320 -0.000 0.000 0.215 47 A C 2.051 179.635 177.584 0.001 0.000 1.176 47 A CA 1.099 53.137 52.037 0.002 0.000 0.632 47 A CB -0.448 18.553 19.000 0.001 0.000 0.819 47 A HN 0.442 nan 8.150 nan 0.000 0.445 48 L N -0.423 120.802 121.223 0.003 0.000 2.201 48 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 48 L C 1.852 178.724 176.870 0.004 0.000 1.105 48 L CA 0.959 55.800 54.840 0.003 0.000 0.775 48 L CB -0.588 41.475 42.059 0.007 0.000 0.913 48 L HN 0.292 nan 8.230 nan 0.000 0.440 49 D N 0.115 120.518 120.400 0.005 0.000 2.092 49 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 49 D C 2.231 178.533 176.300 0.003 0.000 0.994 49 D CA 1.224 55.227 54.000 0.005 0.000 0.828 49 D CB -0.061 40.742 40.800 0.005 0.000 0.963 49 D HN 0.157 nan 8.370 nan 0.000 0.450 50 R N 0.369 120.870 120.500 0.002 0.000 2.066 50 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 50 R C 2.141 178.441 176.300 -0.000 0.000 1.131 50 R CA 1.445 57.546 56.100 0.001 0.000 0.955 50 R CB -0.173 30.127 30.300 -0.000 0.000 0.851 50 R HN 0.117 nan 8.270 nan 0.000 0.432 51 A N 0.502 123.321 122.820 -0.002 0.000 1.902 51 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 51 A C 2.306 179.889 177.584 -0.001 0.000 1.181 51 A CA 1.622 53.656 52.037 -0.004 0.000 0.623 51 A CB -0.736 18.259 19.000 -0.009 0.000 0.818 51 A HN 0.522 nan 8.150 nan 0.000 0.443 52 A N -0.951 121.869 122.820 0.001 0.000 1.930 52 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 52 A C 2.133 179.720 177.584 0.006 0.000 1.175 52 A CA 2.029 54.068 52.037 0.005 0.000 0.627 52 A CB -0.440 18.564 19.000 0.007 0.000 0.815 52 A HN 0.542 nan 8.150 nan 0.000 0.443 53 Q N 0.270 120.072 119.800 0.005 0.000 2.079 53 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 53 Q C 1.920 177.924 176.000 0.005 0.000 0.974 53 Q CA 2.276 58.082 55.803 0.005 0.000 0.840 53 Q CB -0.326 28.415 28.738 0.004 0.000 0.898 53 Q HN 0.771 nan 8.270 nan 0.000 0.430 54 E N -0.611 119.591 120.200 0.004 0.000 2.046 54 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 54 E C 1.827 178.431 176.600 0.007 0.000 0.982 54 E CA 1.027 57.430 56.400 0.005 0.000 0.800 54 E CB -0.150 29.551 29.700 0.002 0.000 0.756 54 E HN 0.470 nan 8.360 nan 0.000 0.449 55 L N 0.354 121.580 121.223 0.007 0.000 2.291 55 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 55 L C 1.695 178.573 176.870 0.013 0.000 1.120 55 L CA 0.478 55.325 54.840 0.010 0.000 0.799 55 L CB -0.795 41.269 42.059 0.008 0.000 0.925 55 L HN 0.464 nan 8.230 nan 0.000 0.446 56 G N 0.398 109.205 108.800 0.012 0.000 2.583 56 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.292 56 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.292 56 G C 0.892 175.800 174.900 0.014 0.000 1.203 56 G CA 0.499 45.606 45.100 0.012 0.000 0.987 56 G HN 0.383 nan 8.290 nan 0.000 0.554 57 A N -0.002 122.828 122.820 0.015 0.000 2.168 57 A HA 0.500 4.820 4.320 -0.000 0.000 0.215 57 A C 2.755 180.351 177.584 0.020 0.000 1.152 57 A CA 2.227 54.274 52.037 0.016 0.000 0.716 57 A CB -0.687 18.322 19.000 0.015 0.000 0.794 57 A HN 2.175 nan 8.150 nan 0.000 0.465 58 A N -0.367 122.466 122.820 0.023 0.000 2.067 58 A HA 0.206 4.526 4.320 -0.000 0.000 0.219 58 A C 0.970 178.571 177.584 0.029 0.000 1.158 58 A CA 0.656 52.711 52.037 0.030 0.000 0.661 58 A CB -0.529 18.493 19.000 0.036 0.000 0.801 58 A HN 0.283 nan 8.150 nan 0.000 0.452 59 V N 0.638 120.565 119.914 0.023 0.000 2.421 59 V HA 0.250 4.370 4.120 -0.000 0.000 0.271 59 V C 1.476 177.584 176.094 0.024 0.000 1.031 59 V CA 0.386 62.699 62.300 0.022 0.000 1.032 59 V CB 0.386 32.219 31.823 0.017 0.000 1.009 59 V HN 0.467 nan 8.190 nan 0.000 0.477 60 A N 4.408 127.245 122.820 0.028 0.000 1.984 60 A HA 0.666 4.986 4.320 -0.000 0.000 0.214 60 A C 1.059 178.661 177.584 0.031 0.000 1.173 60 A CA 0.998 53.053 52.037 0.029 0.000 0.673 60 A CB 0.147 19.167 19.000 0.034 0.000 0.830 60 A HN 1.194 nan 8.150 nan 0.000 0.453 61 A N -0.503 122.337 122.820 0.033 0.000 2.604 61 A HA 0.649 4.969 4.320 -0.000 0.000 0.295 61 A C -0.850 176.752 177.584 0.031 0.000 1.067 61 A CA -0.820 51.238 52.037 0.035 0.000 0.683 61 A CB 0.856 19.885 19.000 0.048 0.000 1.281 61 A HN 0.567 nan 8.150 nan 0.000 0.407 62 R N 0.780 121.297 120.500 0.029 0.000 2.534 62 R HA 0.830 5.170 4.340 -0.000 0.000 0.301 62 R C -1.602 174.717 176.300 0.032 0.000 0.961 62 R CA -0.484 55.631 56.100 0.025 0.000 0.871 62 R CB 1.302 31.613 30.300 0.017 0.000 1.170 62 R HN 0.460 nan 8.270 nan 0.000 0.446 63 I N 3.353 123.946 120.570 0.039 0.000 2.468 63 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 63 I C -0.542 175.601 176.117 0.042 0.000 1.038 63 I CA -1.392 59.937 61.300 0.047 0.000 1.083 63 I CB 2.328 40.373 38.000 0.075 0.000 1.223 63 I HN 0.420 nan 8.210 nan 0.000 0.443 64 V N 5.827 125.762 119.914 0.034 0.000 2.427 64 V HA 0.671 4.791 4.120 -0.000 0.000 0.268 64 V C 0.484 176.601 176.094 0.038 0.000 1.046 64 V CA 0.074 62.393 62.300 0.032 0.000 0.970 64 V CB 0.649 32.487 31.823 0.024 0.000 1.001 64 V HN 0.858 nan 8.190 nan 0.000 0.476 65 A N 4.096 126.943 122.820 0.045 0.000 2.604 65 A HA 0.626 4.945 4.320 -0.000 0.000 0.295 65 A C -1.325 176.295 177.584 0.060 0.000 1.067 65 A CA -0.662 51.408 52.037 0.055 0.000 0.683 65 A CB 1.722 20.766 19.000 0.074 0.000 1.281 65 A HN 0.612 nan 8.150 nan 0.000 0.407 66 D N 1.524 121.962 120.400 0.064 0.000 2.274 66 D HA 0.331 4.971 4.640 -0.000 0.000 0.239 66 D C 1.435 177.801 176.300 0.110 0.000 1.104 66 D CA 0.217 54.262 54.000 0.075 0.000 0.840 66 D CB 1.722 42.560 40.800 0.064 0.000 1.100 66 D HN 0.736 nan 8.370 nan 0.000 0.477 67 V N 2.150 122.138 119.914 0.123 0.000 2.867 67 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 67 V C 1.773 178.037 176.094 0.283 0.000 1.099 67 V CA 2.021 64.430 62.300 0.183 0.000 1.122 67 V CB -1.474 30.430 31.823 0.137 0.000 0.708 67 V HN 0.681 nan 8.190 nan 0.000 0.490 68 T N -2.779 111.915 114.554 0.233 0.000 3.118 68 T HA -0.034 4.316 4.350 -0.000 0.000 0.260 68 T C 0.766 175.639 174.700 0.289 0.000 1.139 68 T CA 0.773 63.065 62.100 0.320 0.000 1.085 68 T CB -0.469 68.515 68.868 0.194 0.000 0.934 68 T HN 0.563 nan 8.240 nan 0.000 0.518 69 D N 1.012 121.505 120.400 0.155 0.000 2.428 69 D HA 0.566 5.206 4.640 -0.000 0.000 0.221 69 D C 1.211 177.455 176.300 -0.094 0.000 1.123 69 D CA -0.182 53.820 54.000 0.003 0.000 0.869 69 D CB 1.162 41.971 40.800 0.015 0.000 1.032 69 D HN 0.180 nan 8.370 nan 0.000 0.506 70 A N 4.280 126.842 122.820 -0.430 0.000 1.908 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 70 A C 1.851 179.269 177.584 -0.277 0.000 1.181 70 A CA 1.331 52.987 52.037 -0.634 0.000 0.627 70 A CB -0.289 17.887 19.000 -1.373 0.000 0.818 70 A HN 0.679 nan 8.150 nan 0.000 0.445 71 E N -0.427 119.637 120.200 -0.226 0.000 2.106 71 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 71 E C 2.254 178.802 176.600 -0.086 0.000 0.984 71 E CA 0.796 57.112 56.400 -0.141 0.000 0.806 71 E CB -0.250 29.379 29.700 -0.117 0.000 0.750 71 E HN 0.631 nan 8.360 nan 0.000 0.458 72 A N 1.039 123.825 122.820 -0.057 0.000 1.969 72 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 72 A C 2.102 179.691 177.584 0.008 0.000 1.169 72 A CA 1.021 53.051 52.037 -0.013 0.000 0.635 72 A CB -0.208 18.801 19.000 0.015 0.000 0.810 72 A HN 0.105 nan 8.150 nan 0.000 0.445 73 M N -0.413 119.203 119.600 0.026 0.000 2.132 73 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 73 M C 2.148 178.399 176.300 -0.082 0.000 1.065 73 M CA 1.964 57.302 55.300 0.063 0.000 1.122 73 M CB -2.003 30.695 32.600 0.163 0.000 1.365 73 M HN 0.398 nan 8.290 nan 0.000 0.411 74 T N 1.133 115.625 114.554 -0.103 0.000 2.833 74 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 74 T C 1.867 176.465 174.700 -0.171 0.000 1.054 74 T CA 1.527 63.531 62.100 -0.160 0.000 1.135 74 T CB -0.239 68.555 68.868 -0.123 0.000 0.869 74 T HN 0.484 nan 8.240 nan 0.000 0.466 75 A N 1.148 123.902 122.820 -0.110 0.000 1.930 75 A HA 0.356 4.676 4.320 -0.000 0.000 0.215 75 A C 2.617 180.149 177.584 -0.087 0.000 1.176 75 A CA 1.418 53.403 52.037 -0.086 0.000 0.632 75 A CB -0.906 18.064 19.000 -0.050 0.000 0.819 75 A HN 0.477 nan 8.150 nan 0.000 0.445 76 A N 0.087 122.867 122.820 -0.067 0.000 1.902 76 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 76 A C 2.470 179.990 177.584 -0.107 0.000 1.181 76 A CA 2.015 54.061 52.037 0.014 0.000 0.623 76 A CB -0.931 18.175 19.000 0.177 0.000 0.818 76 A HN 0.989 nan 8.150 nan 0.000 0.443 77 A N -0.234 122.238 122.820 -0.580 0.000 1.930 77 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 77 A C 2.478 179.857 177.584 -0.342 0.000 1.175 77 A CA 1.931 53.378 52.037 -0.983 0.000 0.627 77 A CB -0.920 17.336 19.000 -1.240 0.000 0.815 77 A HN 1.019 nan 8.150 nan 0.000 0.443 78 A N -0.281 122.398 122.820 -0.236 0.000 1.930 78 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 78 A C 2.027 179.571 177.584 -0.068 0.000 1.175 78 A CA 1.757 53.717 52.037 -0.128 0.000 0.627 78 A CB -0.490 18.447 19.000 -0.104 0.000 0.815 78 A HN 0.686 nan 8.150 nan 0.000 0.443 79 E N -0.033 120.139 120.200 -0.047 0.000 2.072 79 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 79 E C 2.124 178.739 176.600 0.026 0.000 0.985 79 E CA 1.038 57.436 56.400 -0.003 0.000 0.801 79 E CB -0.273 29.436 29.700 0.015 0.000 0.750 79 E HN 0.508 nan 8.360 nan 0.000 0.452 80 A N 1.471 124.328 122.820 0.063 0.000 1.877 80 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 80 A C 2.053 179.681 177.584 0.073 0.000 1.186 80 A CA 1.549 53.657 52.037 0.118 0.000 0.620 80 A CB -0.541 18.633 19.000 0.291 0.000 0.822 80 A HN 0.257 nan 8.150 nan 0.000 0.443 81 E N -0.098 120.124 120.200 0.035 0.000 2.204 81 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 81 E C 2.231 178.835 176.600 0.005 0.000 0.990 81 E CA 1.087 57.495 56.400 0.014 0.000 0.821 81 E CB -0.451 29.233 29.700 -0.025 0.000 0.750 81 E HN 0.597 nan 8.360 nan 0.000 0.477 82 A N 0.736 123.556 122.820 0.000 0.000 2.019 82 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 82 A C 2.488 180.077 177.584 0.008 0.000 1.164 82 A CA 1.115 53.151 52.037 -0.001 0.000 0.644 82 A CB -0.216 18.782 19.000 -0.004 0.000 0.805 82 A HN 0.128 nan 8.150 nan 0.000 0.449 83 V N -1.685 118.241 119.914 0.020 0.000 2.426 83 V HA 0.408 4.528 4.120 -0.000 0.000 0.242 83 V C 1.060 177.167 176.094 0.022 0.000 1.036 83 V CA 1.308 63.621 62.300 0.022 0.000 1.044 83 V CB -0.543 31.299 31.823 0.031 0.000 0.688 83 V HN 0.746 nan 8.190 nan 0.000 0.462 84 A N -0.796 122.042 122.820 0.029 0.000 2.605 84 A HA 0.700 5.020 4.320 -0.000 0.000 0.294 84 A C -3.192 174.411 177.584 0.032 0.000 1.062 84 A CA -1.175 50.878 52.037 0.025 0.000 0.682 84 A CB 0.925 19.942 19.000 0.028 0.000 1.278 84 A HN 0.071 nan 8.150 nan 0.000 0.410 85 P HA 0.268 nan 4.420 nan 0.000 0.267 85 P C -0.434 176.891 177.300 0.041 0.000 1.205 85 P CA 0.125 63.239 63.100 0.022 0.000 0.765 85 P CB 0.570 32.273 31.700 0.005 0.000 0.828 86 V N 3.576 123.534 119.914 0.074 0.000 2.389 86 V HA 0.088 4.208 4.120 -0.000 0.000 0.264 86 V C 1.349 177.481 176.094 0.063 0.000 1.049 86 V CA 0.486 62.844 62.300 0.097 0.000 0.932 86 V CB 0.470 32.426 31.823 0.223 0.000 1.011 86 V HN 0.678 nan 8.190 nan 0.000 0.475 87 S N 4.400 120.118 115.700 0.029 0.000 2.539 87 S HA 0.447 4.916 4.470 -0.000 0.000 0.221 87 S C 0.171 174.773 174.600 0.004 0.000 0.987 87 S CA -0.128 58.075 58.200 0.006 0.000 0.929 87 S CB 0.105 63.296 63.200 -0.015 0.000 0.832 87 S HN 0.496 nan 8.310 nan 0.000 0.492 88 I N 1.621 122.200 120.570 0.016 0.000 2.569 88 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 88 I C -1.636 174.492 176.117 0.017 0.000 1.088 88 I CA -0.991 60.325 61.300 0.027 0.000 1.047 88 I CB 2.387 40.410 38.000 0.037 0.000 1.237 88 I HN 0.092 nan 8.210 nan 0.000 0.421 89 L N 7.576 128.808 121.223 0.015 0.000 2.362 89 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 89 L C -1.282 175.585 176.870 -0.005 0.000 0.998 89 L CA -0.467 54.333 54.840 -0.066 0.000 0.820 89 L CB 1.982 44.000 42.059 -0.069 0.000 1.270 89 L HN 0.318 nan 8.230 nan 0.000 0.415 90 V N 4.543 124.430 119.914 -0.046 0.000 2.350 90 V HA 0.406 4.526 4.120 -0.000 0.000 0.285 90 V C -0.249 175.805 176.094 -0.066 0.000 1.014 90 V CA -0.538 61.740 62.300 -0.036 0.000 0.831 90 V CB 1.292 33.064 31.823 -0.086 0.000 1.000 90 V HN 0.796 nan 8.190 nan 0.000 0.433 91 N N 2.752 121.432 118.700 -0.033 0.000 2.719 91 N HA 0.186 4.926 4.740 -0.000 0.000 0.243 91 N C 0.841 176.334 175.510 -0.029 0.000 1.104 91 N CA -0.127 52.907 53.050 -0.027 0.000 0.981 91 N CB 0.986 39.470 38.487 -0.005 0.000 1.290 91 N HN 0.596 nan 8.380 nan 0.000 0.513 92 S N 1.075 116.750 115.700 -0.040 0.000 2.512 92 S HA 0.275 4.744 4.470 -0.000 0.000 0.216 92 S C 0.660 175.251 174.600 -0.016 0.000 1.006 92 S CA -0.490 57.690 58.200 -0.033 0.000 0.915 92 S CB 0.205 63.371 63.200 -0.056 0.000 0.824 92 S HN 0.606 nan 8.310 nan 0.000 0.497 93 A N 0.923 123.737 122.820 -0.011 0.000 2.520 93 A HA 0.593 4.913 4.320 -0.000 0.000 0.245 93 A C 0.632 178.224 177.584 0.012 0.000 1.072 93 A CA 0.557 52.597 52.037 0.005 0.000 0.761 93 A CB -0.364 18.646 19.000 0.016 0.000 1.004 93 A HN 0.661 nan 8.150 nan 0.000 0.499 94 G N 0.602 109.417 108.800 0.026 0.000 2.579 94 G HA2 0.581 4.541 3.960 -0.000 0.000 0.292 94 G HA3 0.581 4.541 3.960 -0.000 0.000 0.292 94 G C -0.935 174.005 174.900 0.067 0.000 1.484 94 G CA -0.092 45.034 45.100 0.044 0.000 0.813 94 G HN 1.539 nan 8.290 nan 0.000 0.515 95 I N -2.134 118.493 120.570 0.095 0.000 2.969 95 I HA 0.959 5.129 4.170 -0.000 0.000 0.307 95 I C -0.292 175.916 176.117 0.152 0.000 1.149 95 I CA -1.582 59.771 61.300 0.089 0.000 1.008 95 I CB 2.464 40.495 38.000 0.052 0.000 1.232 95 I HN 0.967 nan 8.210 nan 0.000 0.435 96 A N 3.452 126.299 122.820 0.045 0.000 2.374 96 A HA 0.899 5.219 4.320 -0.000 0.000 0.305 96 A C -0.916 176.659 177.584 -0.016 0.000 1.053 96 A CA -0.749 51.239 52.037 -0.082 0.000 0.726 96 A CB 1.526 20.271 19.000 -0.425 0.000 1.229 96 A HN 0.659 nan 8.150 nan 0.000 0.431 97 R N 2.167 122.697 120.500 0.049 0.000 2.532 97 R HA 0.429 4.769 4.340 -0.000 0.000 0.297 97 R C -1.320 175.099 176.300 0.198 0.000 0.984 97 R CA -0.584 55.579 56.100 0.105 0.000 0.884 97 R CB 1.502 31.862 30.300 0.101 0.000 1.182 97 R HN 0.722 nan 8.270 nan 0.000 0.442 98 L N 5.163 126.479 121.223 0.154 0.000 2.331 98 L HA 0.368 4.708 4.340 -0.000 0.000 0.278 98 L C 0.397 177.426 176.870 0.264 0.000 1.106 98 L CA -0.122 54.816 54.840 0.163 0.000 0.824 98 L CB 0.334 42.453 42.059 0.100 0.000 1.142 98 L HN 0.600 nan 8.230 nan 0.000 0.443 99 H N 0.409 119.569 119.070 0.150 0.000 3.123 99 H HA 0.312 4.868 4.556 -0.000 0.000 0.346 99 H C -1.800 173.645 175.328 0.195 0.000 1.138 99 H CA -1.027 55.113 56.048 0.152 0.000 1.273 99 H CB 1.207 31.052 29.762 0.139 0.000 1.926 99 H HN 0.389 nan 8.280 nan 0.000 0.524 100 D N 1.921 122.435 120.400 0.191 0.000 2.308 100 D HA 0.298 4.938 4.640 -0.000 0.000 0.251 100 D C 1.338 177.697 176.300 0.099 0.000 1.127 100 D CA 0.275 54.339 54.000 0.107 0.000 0.876 100 D CB 1.778 42.646 40.800 0.113 0.000 1.176 100 D HN 0.698 nan 8.370 nan 0.000 0.446 101 A N 3.006 125.820 122.820 -0.011 0.000 1.883 101 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 101 A C 2.085 179.708 177.584 0.064 0.000 1.186 101 A CA 1.131 53.201 52.037 0.055 0.000 0.624 101 A CB -0.585 18.393 19.000 -0.037 0.000 0.822 101 A HN 0.652 nan 8.150 nan 0.000 0.444 102 L N -0.959 120.268 121.223 0.007 0.000 2.201 102 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 102 L C 2.037 178.925 176.870 0.030 0.000 1.105 102 L CA 1.092 55.934 54.840 0.003 0.000 0.775 102 L CB -0.318 41.730 42.059 -0.017 0.000 0.913 102 L HN 0.472 nan 8.230 nan 0.000 0.440 103 E N -0.822 119.414 120.200 0.061 0.000 2.479 103 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 103 E C 0.151 176.807 176.600 0.093 0.000 1.049 103 E CA -0.179 56.262 56.400 0.068 0.000 0.870 103 E CB 0.302 30.047 29.700 0.075 0.000 0.944 103 E HN 0.309 nan 8.360 nan 0.000 0.492 104 T N 3.169 117.804 114.554 0.135 0.000 2.934 104 T HA -0.030 4.320 4.350 -0.000 0.000 0.306 104 T C 0.058 174.796 174.700 0.064 0.000 1.042 104 T CA -0.007 62.176 62.100 0.139 0.000 1.145 104 T CB 0.410 69.409 68.868 0.217 0.000 0.982 104 T HN 0.184 nan 8.240 nan 0.000 0.544 105 D N 2.478 122.903 120.400 0.042 0.000 2.313 105 D HA 0.100 4.740 4.640 -0.000 0.000 0.247 105 D C 0.421 176.747 176.300 0.043 0.000 1.094 105 D CA -0.681 53.339 54.000 0.033 0.000 0.925 105 D CB 0.858 41.676 40.800 0.029 0.000 1.188 105 D HN 0.263 nan 8.370 nan 0.000 0.430 106 D N 1.255 121.682 120.400 0.045 0.000 2.149 106 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 106 D C 1.967 178.332 176.300 0.108 0.000 0.990 106 D CA 2.017 56.060 54.000 0.071 0.000 0.839 106 D CB -0.474 40.354 40.800 0.047 0.000 0.948 106 D HN 0.623 nan 8.370 nan 0.000 0.460 107 A N 0.193 123.053 122.820 0.068 0.000 1.933 107 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 107 A C 2.358 179.969 177.584 0.044 0.000 1.175 107 A CA 2.013 54.085 52.037 0.058 0.000 0.628 107 A CB -0.830 18.193 19.000 0.038 0.000 0.814 107 A HN 0.216 nan 8.150 nan 0.000 0.444 108 T N -1.379 113.185 114.554 0.016 0.000 2.737 108 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 108 T C 1.603 176.270 174.700 -0.055 0.000 1.038 108 T CA 1.101 63.169 62.100 -0.053 0.000 1.144 108 T CB -0.329 68.436 68.868 -0.172 0.000 0.866 108 T HN 0.707 nan 8.240 nan 0.000 0.434 109 W N 2.555 123.759 121.300 -0.161 0.000 2.333 109 W HA -0.181 4.479 4.660 -0.000 0.000 0.316 109 W C 2.050 178.550 176.519 -0.032 0.000 1.215 109 W CA 1.217 58.508 57.345 -0.091 0.000 1.278 109 W CB -0.303 29.126 29.460 -0.051 0.000 1.154 109 W HN 0.086 nan 8.180 nan 0.000 0.486 110 R N 0.303 120.903 120.500 0.167 0.000 2.096 110 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 110 R C 2.024 178.313 176.300 -0.019 0.000 1.127 110 R CA 1.925 58.081 56.100 0.093 0.000 0.968 110 R CB -1.091 29.295 30.300 0.143 0.000 0.861 110 R HN 0.325 nan 8.270 nan 0.000 0.440 111 Q N 0.325 120.113 119.800 -0.019 0.000 2.245 111 Q HA 0.003 4.343 4.340 -0.000 0.000 0.201 111 Q C 1.863 177.828 176.000 -0.057 0.000 0.955 111 Q CA 0.793 56.585 55.803 -0.018 0.000 0.870 111 Q CB 0.153 28.894 28.738 0.005 0.000 0.945 111 Q HN 0.049 nan 8.270 nan 0.000 0.461 112 V N 0.143 119.988 119.914 -0.115 0.000 2.358 112 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 112 V C 2.178 178.153 176.094 -0.199 0.000 1.047 112 V CA 1.521 63.745 62.300 -0.127 0.000 1.035 112 V CB -0.481 31.267 31.823 -0.125 0.000 0.658 112 V HN 0.434 nan 8.190 nan 0.000 0.452 113 M N -0.060 119.347 119.600 -0.321 0.000 2.175 113 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 113 M C 2.423 178.624 176.300 -0.165 0.000 1.063 113 M CA 2.098 57.217 55.300 -0.303 0.000 1.119 113 M CB -1.443 30.933 32.600 -0.373 0.000 1.377 113 M HN 0.405 nan 8.290 nan 0.000 0.415 114 A N -0.066 122.698 122.820 -0.093 0.000 1.877 114 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 114 A C 2.432 180.002 177.584 -0.023 0.000 1.186 114 A CA 1.871 53.896 52.037 -0.020 0.000 0.620 114 A CB -0.884 18.145 19.000 0.047 0.000 0.822 114 A HN 0.303 nan 8.150 nan 0.000 0.443 115 V N 0.516 120.416 119.914 -0.024 0.000 2.323 115 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 115 V C 2.090 178.158 176.094 -0.044 0.000 1.041 115 V CA 2.063 64.359 62.300 -0.006 0.000 1.025 115 V CB -0.931 30.898 31.823 0.009 0.000 0.656 115 V HN 0.516 nan 8.190 nan 0.000 0.451 116 N N -0.431 118.220 118.700 -0.082 0.000 2.354 116 N HA -0.024 4.716 4.740 -0.000 0.000 0.179 116 N C 1.347 176.776 175.510 -0.134 0.000 1.021 116 N CA 0.943 53.930 53.050 -0.105 0.000 0.887 116 N CB 0.334 38.729 38.487 -0.153 0.000 0.974 116 N HN 0.383 nan 8.380 nan 0.000 0.437 117 V N -0.059 119.759 119.914 -0.161 0.000 3.001 117 V HA 0.063 4.183 4.120 -0.000 0.000 0.228 117 V C 1.222 177.174 176.094 -0.237 0.000 1.204 117 V CA 0.593 62.784 62.300 -0.182 0.000 1.247 117 V CB -0.269 31.436 31.823 -0.198 0.000 1.093 117 V HN -0.033 nan 8.190 nan 0.000 0.504 118 D N 1.616 121.837 120.400 -0.299 0.000 2.117 118 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 118 D C 2.124 177.950 176.300 -0.791 0.000 0.987 118 D CA 1.810 55.442 54.000 -0.613 0.000 0.829 118 D CB -0.617 39.921 40.800 -0.435 0.000 0.961 118 D HN 0.439 nan 8.370 nan 0.000 0.460 119 G N 0.679 109.286 108.800 -0.321 0.000 2.422 119 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 119 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 119 G C 1.558 176.428 174.900 -0.050 0.000 1.146 119 G CA 0.722 45.777 45.100 -0.075 0.000 0.769 119 G HN 0.230 nan 8.290 nan 0.000 0.547 120 M N -0.755 118.795 119.600 -0.082 0.000 2.175 120 M HA 0.072 4.552 4.480 -0.000 0.000 0.264 120 M C 2.196 178.492 176.300 -0.007 0.000 1.063 120 M CA 1.251 56.537 55.300 -0.024 0.000 1.119 120 M CB -0.144 32.435 32.600 -0.036 0.000 1.377 120 M HN 0.211 nan 8.290 nan 0.000 0.415 121 F N -0.069 119.739 119.950 -0.237 0.000 2.113 121 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 121 F C 1.433 177.245 175.800 0.019 0.000 1.103 121 F CA 1.700 59.580 58.000 -0.201 0.000 1.248 121 F CB -0.733 38.018 39.000 -0.414 0.000 0.999 121 F HN 0.225 nan 8.300 nan 0.000 0.475 122 W N 0.002 121.289 121.300 -0.023 0.000 2.363 122 W HA -0.116 4.544 4.660 -0.000 0.000 0.296 122 W C 2.558 179.033 176.519 -0.073 0.000 1.212 122 W CA 0.635 57.925 57.345 -0.093 0.000 1.260 122 W CB -0.698 28.782 29.460 0.034 0.000 1.131 122 W HN 0.081 nan 8.180 nan 0.000 0.530 123 A N 0.052 123.013 122.820 0.235 0.000 1.897 123 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 123 A C 1.977 179.725 177.584 0.272 0.000 1.181 123 A CA 1.893 54.105 52.037 0.291 0.000 0.620 123 A CB -0.971 18.173 19.000 0.239 0.000 0.821 123 A HN 0.161 nan 8.150 nan 0.000 0.443 124 S N -0.716 115.057 115.700 0.122 0.000 2.368 124 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 124 S C 2.086 176.797 174.600 0.185 0.000 1.029 124 S CA 1.317 59.617 58.200 0.167 0.000 0.988 124 S CB -0.336 62.932 63.200 0.113 0.000 0.838 124 S HN 0.657 nan 8.310 nan 0.000 0.462 125 R N 1.256 121.705 120.500 -0.085 0.000 2.081 125 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 125 R C 2.351 178.655 176.300 0.006 0.000 1.131 125 R CA 1.388 57.460 56.100 -0.047 0.000 0.960 125 R CB -0.476 29.615 30.300 -0.348 0.000 0.856 125 R HN 0.385 nan 8.270 nan 0.000 0.436 126 A N 0.203 123.017 122.820 -0.011 0.000 1.858 126 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 126 A C 1.948 179.393 177.584 -0.231 0.000 1.190 126 A CA 1.279 53.233 52.037 -0.138 0.000 0.617 126 A CB -0.699 18.187 19.000 -0.190 0.000 0.827 126 A HN 0.384 nan 8.150 nan 0.000 0.443 127 F N 0.034 119.980 119.950 -0.007 0.000 2.293 127 F HA 0.112 4.639 4.527 -0.000 0.000 0.297 127 F C 2.602 178.361 175.800 -0.069 0.000 1.089 127 F CA 0.860 58.847 58.000 -0.021 0.000 1.377 127 F CB -0.542 38.462 39.000 0.006 0.000 1.051 127 F HN 0.291 nan 8.300 nan 0.000 0.511 128 G N -0.404 108.441 108.800 0.074 0.000 2.471 128 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 128 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 128 G C 1.746 176.409 174.900 -0.396 0.000 1.125 128 G CA 0.389 45.358 45.100 -0.218 0.000 0.775 128 G HN 0.202 nan 8.290 nan 0.000 0.548 129 R N 0.461 120.825 120.500 -0.226 0.000 2.094 129 R HA -0.093 4.246 4.340 -0.000 0.000 0.239 129 R C 2.795 178.975 176.300 -0.200 0.000 1.137 129 R CA 1.754 57.728 56.100 -0.210 0.000 0.943 129 R CB -0.366 29.859 30.300 -0.125 0.000 0.850 129 R HN 0.283 nan 8.270 nan 0.000 0.433 130 A N 0.355 123.086 122.820 -0.148 0.000 1.968 130 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 130 A C 2.177 179.687 177.584 -0.124 0.000 1.169 130 A CA 1.228 53.198 52.037 -0.113 0.000 0.638 130 A CB -0.325 18.631 19.000 -0.074 0.000 0.812 130 A HN 0.351 nan 8.150 nan 0.000 0.446 131 M N -0.691 118.820 119.600 -0.148 0.000 2.067 131 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 131 M C 2.084 178.253 176.300 -0.219 0.000 1.069 131 M CA 1.566 56.773 55.300 -0.155 0.000 1.117 131 M CB -0.574 31.933 32.600 -0.156 0.000 1.334 131 M HN 0.223 nan 8.290 nan 0.000 0.407 132 V N 0.575 120.269 119.914 -0.366 0.000 2.392 132 V HA -0.279 3.840 4.120 -0.000 0.000 0.249 132 V C 2.613 178.585 176.094 -0.203 0.000 1.059 132 V CA 2.031 64.107 62.300 -0.373 0.000 1.051 132 V CB -1.290 30.171 31.823 -0.603 0.000 0.658 132 V HN 0.546 nan 8.190 nan 0.000 0.455 133 A N -0.370 122.349 122.820 -0.169 0.000 1.969 133 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 133 A C 2.347 179.882 177.584 -0.083 0.000 1.169 133 A CA 1.353 53.326 52.037 -0.107 0.000 0.635 133 A CB -0.417 18.529 19.000 -0.090 0.000 0.810 133 A HN 0.497 nan 8.150 nan 0.000 0.445 134 R N -1.385 119.064 120.500 -0.085 0.000 2.276 134 R HA 0.120 4.460 4.340 -0.000 0.000 0.203 134 R C 1.228 177.492 176.300 -0.059 0.000 1.017 134 R CA 0.531 56.593 56.100 -0.062 0.000 1.010 134 R CB -0.165 30.102 30.300 -0.055 0.000 0.900 134 R HN 0.670 nan 8.270 nan 0.000 0.469 135 G N 0.519 109.274 108.800 -0.074 0.000 2.198 135 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 135 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 135 G C -0.187 174.683 174.900 -0.050 0.000 1.025 135 G CA 0.285 45.350 45.100 -0.058 0.000 0.769 135 G HN 0.582 nan 8.290 nan 0.000 0.507 136 A N -1.605 121.179 122.820 -0.061 0.000 2.577 136 A HA 1.095 5.415 4.320 -0.000 0.000 0.297 136 A C 0.151 177.706 177.584 -0.049 0.000 1.060 136 A CA 0.385 52.395 52.037 -0.044 0.000 0.697 136 A CB 1.385 20.362 19.000 -0.038 0.000 1.281 136 A HN 2.306 nan 8.150 nan 0.000 0.402 137 G N -0.862 107.920 108.800 -0.031 0.000 2.355 137 G HA2 0.795 4.755 3.960 -0.000 0.000 0.296 137 G HA3 0.795 4.755 3.960 -0.000 0.000 0.296 137 G C -1.038 173.863 174.900 0.001 0.000 1.507 137 G CA 0.386 45.474 45.100 -0.020 0.000 0.823 137 G HN 2.223 nan 8.290 nan 0.000 0.569 138 A N 0.196 123.021 122.820 0.008 0.000 2.422 138 A HA 0.865 5.184 4.320 -0.000 0.000 0.302 138 A C -0.857 176.755 177.584 0.046 0.000 1.041 138 A CA -0.555 51.492 52.037 0.016 0.000 0.708 138 A CB 1.161 20.144 19.000 -0.028 0.000 1.257 138 A HN 0.895 nan 8.150 nan 0.000 0.414 139 I N 1.959 122.570 120.570 0.068 0.000 2.509 139 I HA 0.495 4.665 4.170 -0.000 0.000 0.293 139 I C -0.929 175.224 176.117 0.060 0.000 1.020 139 I CA -1.045 60.303 61.300 0.081 0.000 1.088 139 I CB 2.272 40.351 38.000 0.131 0.000 1.267 139 I HN 0.312 nan 8.210 nan 0.000 0.430 140 V N 5.491 125.442 119.914 0.061 0.000 2.376 140 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 140 V C -0.354 175.759 176.094 0.031 0.000 1.015 140 V CA -0.776 61.555 62.300 0.052 0.000 0.834 140 V CB 1.435 33.315 31.823 0.094 0.000 1.001 140 V HN 0.631 nan 8.190 nan 0.000 0.428 141 N N 4.031 122.741 118.700 0.017 0.000 2.487 141 N HA 0.437 5.177 4.740 -0.000 0.000 0.292 141 N C -0.741 174.771 175.510 0.003 0.000 1.108 141 N CA -0.624 52.431 53.050 0.009 0.000 0.956 141 N CB 2.158 40.651 38.487 0.010 0.000 1.176 141 N HN 0.385 nan 8.380 nan 0.000 0.484 142 L N 2.407 123.629 121.223 -0.001 0.000 2.334 142 L HA 0.292 4.632 4.340 -0.000 0.000 0.286 142 L C 1.402 178.278 176.870 0.010 0.000 1.108 142 L CA 0.147 54.987 54.840 0.000 0.000 0.875 142 L CB -0.357 41.699 42.059 -0.006 0.000 1.246 142 L HN 0.595 nan 8.230 nan 0.000 0.439 143 G N 2.524 111.355 108.800 0.052 0.000 2.624 143 G HA2 0.378 4.337 3.960 -0.000 0.000 0.217 143 G HA3 0.378 4.337 3.960 -0.000 0.000 0.217 143 G C -0.368 174.595 174.900 0.106 0.000 1.506 143 G CA -0.092 45.113 45.100 0.176 0.000 1.072 143 G HN 0.514 nan 8.290 nan 0.000 0.568 144 S N -2.362 113.476 115.700 0.230 0.000 2.578 144 S HA 0.215 4.685 4.470 -0.000 0.000 0.272 144 S C 0.999 175.617 174.600 0.029 0.000 1.145 144 S CA 0.239 58.452 58.200 0.022 0.000 0.835 144 S CB 0.956 64.100 63.200 -0.094 0.000 1.104 144 S HN 0.909 nan 8.310 nan 0.000 0.458 145 M N 1.700 121.249 119.600 -0.085 0.000 2.346 145 M HA 0.020 4.500 4.480 -0.000 0.000 0.263 145 M C 1.232 177.472 176.300 -0.101 0.000 1.064 145 M CA 2.105 57.349 55.300 -0.094 0.000 1.083 145 M CB -0.833 31.624 32.600 -0.239 0.000 1.399 145 M HN 0.367 nan 8.290 nan 0.000 0.435 146 S N 0.993 116.608 115.700 -0.142 0.000 2.595 146 S HA 0.065 4.535 4.470 -0.000 0.000 0.235 146 S C 1.777 176.254 174.600 -0.205 0.000 0.974 146 S CA 0.849 58.978 58.200 -0.118 0.000 0.942 146 S CB -0.459 62.742 63.200 0.003 0.000 0.766 146 S HN 0.808 nan 8.310 nan 0.000 0.536 147 G N 0.672 109.278 108.800 -0.324 0.000 2.777 147 G HA2 0.030 3.990 3.960 -0.000 0.000 0.211 147 G HA3 0.030 3.990 3.960 -0.000 0.000 0.211 147 G C 1.089 175.845 174.900 -0.239 0.000 1.149 147 G CA 0.539 45.288 45.100 -0.585 0.000 0.785 147 G HN 0.483 nan 8.290 nan 0.000 0.536 148 T N 0.260 114.791 114.554 -0.039 0.000 3.085 148 T HA 0.293 4.643 4.350 -0.000 0.000 0.241 148 T C 0.597 175.317 174.700 0.034 0.000 0.988 148 T CA 0.717 62.844 62.100 0.045 0.000 1.117 148 T CB 0.235 69.161 68.868 0.096 0.000 0.978 148 T HN 0.294 nan 8.240 nan 0.000 0.454 149 I N -1.099 119.491 120.570 0.034 0.000 3.445 149 I HA 0.787 4.957 4.170 -0.000 0.000 0.303 149 I C -1.128 175.018 176.117 0.049 0.000 1.129 149 I CA -1.741 59.600 61.300 0.068 0.000 0.989 149 I CB 0.974 39.059 38.000 0.141 0.000 1.314 149 I HN -0.256 nan 8.210 nan 0.000 0.488 150 V N 2.536 122.503 119.914 0.089 0.000 2.495 150 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 150 V C 0.002 176.164 176.094 0.114 0.000 1.031 150 V CA -0.736 61.621 62.300 0.095 0.000 0.871 150 V CB 1.070 32.965 31.823 0.121 0.000 0.988 150 V HN 0.770 nan 8.190 nan 0.000 0.432 151 N N 4.348 123.087 118.700 0.066 0.000 2.371 151 N HA 0.370 5.110 4.740 -0.000 0.000 0.243 151 N C -0.213 175.373 175.510 0.127 0.000 1.287 151 N CA -0.158 52.927 53.050 0.058 0.000 0.911 151 N CB 0.817 39.296 38.487 -0.013 0.000 1.142 151 N HN 0.728 nan 8.380 nan 0.000 0.451 152 R N -0.191 120.419 120.500 0.182 0.000 2.668 152 R HA 0.392 4.732 4.340 -0.000 0.000 0.272 152 R C -2.706 173.734 176.300 0.234 0.000 1.019 152 R CA -1.435 54.744 56.100 0.131 0.000 0.894 152 R CB 1.968 32.356 30.300 0.148 0.000 1.228 152 R HN 0.230 nan 8.270 nan 0.000 0.460 153 P HA -0.055 nan 4.420 nan 0.000 0.252 153 P C -0.496 176.535 177.300 -0.448 0.000 1.218 153 P CA 0.456 63.477 63.100 -0.132 0.000 0.807 153 P CB 0.453 32.098 31.700 -0.092 0.000 1.072 154 Q N 1.020 120.692 119.800 -0.213 0.000 2.373 154 Q HA 0.145 4.484 4.340 -0.000 0.000 0.255 154 Q C -0.989 174.778 176.000 -0.389 0.000 0.980 154 Q CA 0.081 55.722 55.803 -0.271 0.000 0.882 154 Q CB 0.313 29.068 28.738 0.029 0.000 1.249 154 Q HN 0.123 nan 8.270 nan 0.000 0.438 155 F N 0.110 120.082 119.950 0.037 0.000 2.450 155 F HA 0.634 5.160 4.527 -0.000 0.000 0.332 155 F C 0.329 176.064 175.800 -0.108 0.000 1.093 155 F CA -0.820 57.163 58.000 -0.028 0.000 1.003 155 F CB 2.093 41.062 39.000 -0.053 0.000 1.151 155 F HN 0.739 nan 8.300 nan 0.000 0.474 156 A N 0.941 123.798 122.820 0.063 0.000 3.411 156 A HA 0.276 4.596 4.320 -0.000 0.000 0.238 156 A C 0.677 178.295 177.584 0.058 0.000 1.140 156 A CA -0.162 51.844 52.037 -0.052 0.000 0.980 156 A CB -0.543 18.502 19.000 0.075 0.000 1.371 156 A HN 0.736 nan 8.150 nan 0.000 0.700 157 S N 0.223 115.898 115.700 -0.041 0.000 2.399 157 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 157 S C 2.049 176.835 174.600 0.309 0.000 1.022 157 S CA 1.928 60.244 58.200 0.194 0.000 0.983 157 S CB -0.650 62.694 63.200 0.239 0.000 0.803 157 S HN 1.522 nan 8.310 nan 0.000 0.480 158 S N 0.576 116.532 115.700 0.426 0.000 2.402 158 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 158 S C 1.713 176.246 174.600 -0.112 0.000 1.021 158 S CA 0.861 58.980 58.200 -0.135 0.000 0.974 158 S CB -1.034 62.075 63.200 -0.151 0.000 0.800 158 S HN 0.593 nan 8.310 nan 0.000 0.484 159 Y N 2.266 122.546 120.300 -0.033 0.000 2.200 159 Y HA -0.047 4.503 4.550 -0.000 0.000 0.290 159 Y C 2.428 178.270 175.900 -0.098 0.000 1.137 159 Y CA 1.628 59.684 58.100 -0.074 0.000 1.163 159 Y CB -0.307 38.140 38.460 -0.021 0.000 0.988 159 Y HN 0.123 nan 8.280 nan 0.000 0.518 160 M N -0.077 119.561 119.600 0.063 0.000 2.086 160 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 160 M C 2.493 178.715 176.300 -0.130 0.000 1.067 160 M CA 1.693 56.965 55.300 -0.047 0.000 1.116 160 M CB -2.004 30.628 32.600 0.053 0.000 1.348 160 M HN 0.401 nan 8.290 nan 0.000 0.407 161 A N 0.890 123.665 122.820 -0.075 0.000 1.902 161 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 161 A C 2.506 179.968 177.584 -0.204 0.000 1.181 161 A CA 2.637 54.625 52.037 -0.081 0.000 0.623 161 A CB -1.000 18.015 19.000 0.025 0.000 0.818 161 A HN 0.632 nan 8.150 nan 0.000 0.443 162 S N -0.523 114.993 115.700 -0.307 0.000 2.383 162 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 162 S C 1.795 176.184 174.600 -0.352 0.000 1.026 162 S CA 1.379 59.381 58.200 -0.330 0.000 0.981 162 S CB -0.218 62.766 63.200 -0.359 0.000 0.818 162 S HN 0.431 nan 8.310 nan 0.000 0.472 163 K N 1.274 121.397 120.400 -0.462 0.000 2.228 163 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 163 K C 2.310 178.567 176.600 -0.571 0.000 1.051 163 K CA 0.975 56.948 56.287 -0.524 0.000 0.960 163 K CB -1.207 30.917 32.500 -0.626 0.000 0.743 163 K HN 0.534 nan 8.250 nan 0.000 0.458 164 G N 1.383 109.942 108.800 -0.402 0.000 2.422 164 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 164 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 164 G C 1.679 176.459 174.900 -0.200 0.000 1.146 164 G CA 1.116 46.041 45.100 -0.292 0.000 0.769 164 G HN 0.360 nan 8.290 nan 0.000 0.547 165 A N 0.088 122.798 122.820 -0.182 0.000 1.898 165 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 165 A C 2.595 180.109 177.584 -0.118 0.000 1.181 165 A CA 1.613 53.569 52.037 -0.136 0.000 0.620 165 A CB -0.585 18.328 19.000 -0.146 0.000 0.819 165 A HN 0.231 nan 8.150 nan 0.000 0.442 166 V N 0.048 119.878 119.914 -0.141 0.000 2.252 166 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 166 V C 2.327 178.457 176.094 0.060 0.000 1.056 166 V CA 2.435 64.702 62.300 -0.056 0.000 1.022 166 V CB -1.237 30.550 31.823 -0.061 0.000 0.641 166 V HN 0.734 nan 8.190 nan 0.000 0.445 167 H N -0.996 118.017 119.070 -0.096 0.000 2.353 167 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 167 H C 2.495 177.780 175.328 -0.071 0.000 1.090 167 H CA 1.329 57.332 56.048 -0.075 0.000 1.327 167 H CB 0.119 29.840 29.762 -0.069 0.000 1.383 167 H HN 0.372 nan 8.280 nan 0.000 0.508 168 Q N 0.546 120.376 119.800 0.050 0.000 2.245 168 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 168 Q C 2.432 178.405 176.000 -0.045 0.000 0.955 168 Q CA 0.450 56.248 55.803 -0.009 0.000 0.870 168 Q CB -0.125 28.593 28.738 -0.033 0.000 0.945 168 Q HN 0.355 nan 8.270 nan 0.000 0.461 169 L N 0.533 121.726 121.223 -0.051 0.000 2.109 169 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 169 L C 1.984 178.819 176.870 -0.059 0.000 1.086 169 L CA 1.726 56.526 54.840 -0.066 0.000 0.760 169 L CB -0.819 41.207 42.059 -0.055 0.000 0.910 169 L HN 0.037 nan 8.230 nan 0.000 0.437 170 T N -0.064 114.470 114.554 -0.033 0.000 2.635 170 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 170 T C 2.001 176.664 174.700 -0.061 0.000 1.040 170 T CA 2.135 64.213 62.100 -0.037 0.000 1.156 170 T CB -0.225 68.628 68.868 -0.024 0.000 0.863 170 T HN 0.375 nan 8.240 nan 0.000 0.430 171 R N 0.793 121.260 120.500 -0.055 0.000 2.092 171 R HA 0.107 4.447 4.340 -0.000 0.000 0.231 171 R C 2.806 179.054 176.300 -0.088 0.000 1.119 171 R CA 1.108 57.170 56.100 -0.063 0.000 0.970 171 R CB -0.431 29.841 30.300 -0.046 0.000 0.864 171 R HN 0.360 nan 8.270 nan 0.000 0.440 172 A N 1.163 123.920 122.820 -0.103 0.000 1.902 172 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 172 A C 2.122 179.575 177.584 -0.218 0.000 1.181 172 A CA 1.176 53.131 52.037 -0.137 0.000 0.623 172 A CB -0.483 18.436 19.000 -0.135 0.000 0.818 172 A HN 0.178 nan 8.150 nan 0.000 0.443 173 L N -0.991 120.065 121.223 -0.278 0.000 2.156 173 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 173 L C 3.062 179.742 176.870 -0.318 0.000 1.095 173 L CA 0.754 55.273 54.840 -0.536 0.000 0.770 173 L CB -0.557 41.133 42.059 -0.615 0.000 0.914 173 L HN 0.441 nan 8.230 nan 0.000 0.439 174 A N 0.434 123.173 122.820 -0.135 0.000 1.908 174 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 174 A C 2.542 180.105 177.584 -0.036 0.000 1.181 174 A CA 1.907 53.920 52.037 -0.040 0.000 0.627 174 A CB -0.647 18.328 19.000 -0.041 0.000 0.818 174 A HN 0.395 nan 8.150 nan 0.000 0.445 175 A N -0.570 122.206 122.820 -0.074 0.000 1.898 175 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 175 A C 2.041 179.605 177.584 -0.033 0.000 1.181 175 A CA 1.786 53.794 52.037 -0.049 0.000 0.620 175 A CB -0.488 18.477 19.000 -0.058 0.000 0.819 175 A HN 0.671 nan 8.150 nan 0.000 0.442 176 E N -1.809 118.326 120.200 -0.108 0.000 2.152 176 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 176 E C 1.093 177.768 176.600 0.124 0.000 0.983 176 E CA 0.908 57.265 56.400 -0.073 0.000 0.818 176 E CB -0.066 29.479 29.700 -0.259 0.000 0.758 176 E HN 0.766 nan 8.360 nan 0.000 0.467 177 W N -0.416 120.895 121.300 0.018 0.000 3.220 177 W HA 0.440 5.100 4.660 -0.000 0.000 0.328 177 W C 1.695 178.218 176.519 0.005 0.000 1.205 177 W CA -0.063 57.291 57.345 0.015 0.000 1.773 177 W CB -0.281 29.190 29.460 0.018 0.000 1.086 177 W HN 0.148 nan 8.180 nan 0.000 0.622 178 A N 0.610 123.542 122.820 0.186 0.000 1.902 178 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 178 A C 2.362 180.000 177.584 0.090 0.000 1.181 178 A CA 2.133 54.233 52.037 0.105 0.000 0.623 178 A CB -1.130 17.900 19.000 0.050 0.000 0.818 178 A HN 0.216 nan 8.150 nan 0.000 0.443 179 G N -1.181 107.674 108.800 0.092 0.000 2.534 179 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 179 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 179 G C 1.423 176.360 174.900 0.062 0.000 1.128 179 G CA 0.424 45.565 45.100 0.068 0.000 0.784 179 G HN 0.542 nan 8.290 nan 0.000 0.542 180 R N -0.468 120.079 120.500 0.078 0.000 2.507 180 R HA 0.318 4.658 4.340 -0.000 0.000 0.298 180 R C 1.465 177.771 176.300 0.011 0.000 0.999 180 R CA 0.378 56.498 56.100 0.032 0.000 1.082 180 R CB 0.443 30.747 30.300 0.007 0.000 1.246 180 R HN 0.267 nan 8.270 nan 0.000 0.553 181 G N 0.404 109.226 108.800 0.037 0.000 2.176 181 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.253 181 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.253 181 G C 0.055 174.968 174.900 0.023 0.000 0.979 181 G CA -0.031 45.081 45.100 0.020 0.000 0.641 181 G HN 0.154 nan 8.290 nan 0.000 0.530 182 V N 1.825 121.776 119.914 0.061 0.000 2.350 182 V HA 0.522 4.641 4.120 -0.000 0.000 0.276 182 V C 0.840 177.017 176.094 0.138 0.000 1.028 182 V CA -0.764 61.587 62.300 0.085 0.000 0.860 182 V CB 1.280 33.151 31.823 0.080 0.000 0.990 182 V HN 0.368 nan 8.190 nan 0.000 0.453 183 R N 3.170 123.719 120.500 0.080 0.000 2.457 183 R HA 0.767 5.107 4.340 -0.000 0.000 0.284 183 R C -1.231 175.115 176.300 0.077 0.000 1.024 183 R CA -0.554 55.580 56.100 0.056 0.000 1.025 183 R CB 1.827 32.128 30.300 0.000 0.000 1.063 183 R HN 0.510 nan 8.270 nan 0.000 0.493 184 V N 3.102 123.048 119.914 0.054 0.000 2.612 184 V HA 0.350 4.470 4.120 -0.000 0.000 0.301 184 V C -0.692 175.404 176.094 0.003 0.000 1.059 184 V CA -0.966 61.365 62.300 0.051 0.000 0.886 184 V CB 1.767 33.628 31.823 0.064 0.000 1.007 184 V HN 0.799 nan 8.190 nan 0.000 0.426 185 N N 1.987 120.685 118.700 -0.004 0.000 2.455 185 N HA 0.877 5.617 4.740 -0.000 0.000 0.278 185 N C -0.765 174.728 175.510 -0.028 0.000 1.291 185 N CA -0.428 52.606 53.050 -0.027 0.000 0.780 185 N CB 2.795 41.264 38.487 -0.030 0.000 1.520 185 N HN 0.811 nan 8.380 nan 0.000 0.486 186 A N 0.718 123.501 122.820 -0.062 0.000 2.401 186 A HA 0.717 5.037 4.320 -0.000 0.000 0.310 186 A C -0.776 176.759 177.584 -0.082 0.000 1.075 186 A CA -0.573 51.418 52.037 -0.077 0.000 0.746 186 A CB 0.925 19.843 19.000 -0.136 0.000 1.277 186 A HN 0.526 nan 8.150 nan 0.000 0.425 187 L N 1.094 122.290 121.223 -0.046 0.000 2.334 187 L HA 0.614 4.954 4.340 -0.000 0.000 0.277 187 L C 0.561 177.395 176.870 -0.060 0.000 1.075 187 L CA -0.413 54.405 54.840 -0.036 0.000 0.804 187 L CB 1.775 43.835 42.059 0.001 0.000 1.174 187 L HN 0.798 nan 8.230 nan 0.000 0.438 188 A N 4.367 127.147 122.820 -0.067 0.000 2.802 188 A HA 0.625 4.945 4.320 -0.000 0.000 0.344 188 A C -2.539 175.023 177.584 -0.038 0.000 1.215 188 A CA -1.430 50.592 52.037 -0.026 0.000 0.821 188 A CB -0.007 18.967 19.000 -0.043 0.000 1.099 188 A HN 0.336 nan 8.150 nan 0.000 0.479 189 P HA 0.320 nan 4.420 nan 0.000 0.274 189 P C 0.929 178.135 177.300 -0.157 0.000 1.231 189 P CA 0.185 63.242 63.100 -0.072 0.000 0.790 189 P CB 1.124 32.795 31.700 -0.049 0.000 0.951 190 G N 0.417 109.115 108.800 -0.169 0.000 2.494 190 G HA2 0.175 4.135 3.960 -0.000 0.000 0.270 190 G HA3 0.175 4.135 3.960 -0.000 0.000 0.270 190 G C -0.868 173.831 174.900 -0.335 0.000 1.423 190 G CA -0.341 44.563 45.100 -0.327 0.000 1.055 190 G HN 0.334 nan 8.290 nan 0.000 0.536 191 Y N -0.906 119.264 120.300 -0.217 0.000 2.620 191 Y HA 0.337 4.887 4.550 -0.000 0.000 0.330 191 Y C 0.690 176.578 175.900 -0.021 0.000 1.186 191 Y CA 0.139 58.133 58.100 -0.177 0.000 1.467 191 Y CB 0.702 39.058 38.460 -0.174 0.000 1.262 191 Y HN 0.056 nan 8.280 nan 0.000 0.550 192 V N 2.406 122.420 119.914 0.167 0.000 2.680 192 V HA 0.626 4.746 4.120 -0.000 0.000 0.309 192 V C -0.181 176.002 176.094 0.149 0.000 1.052 192 V CA -1.495 60.880 62.300 0.125 0.000 0.908 192 V CB 1.892 33.751 31.823 0.060 0.000 1.001 192 V HN 0.839 nan 8.190 nan 0.000 0.431 193 A N 3.207 126.103 122.820 0.127 0.000 2.805 193 A HA 0.616 4.936 4.320 -0.000 0.000 0.301 193 A C 0.528 178.149 177.584 0.062 0.000 1.557 193 A CA 0.265 52.364 52.037 0.103 0.000 1.254 193 A CB -0.684 18.372 19.000 0.094 0.000 1.114 193 A HN 1.059 nan 8.150 nan 0.000 0.553 194 T N -1.909 112.681 114.554 0.060 0.000 2.804 194 T HA 0.477 4.826 4.350 -0.000 0.000 0.290 194 T C 0.713 175.430 174.700 0.028 0.000 1.099 194 T CA -0.160 61.961 62.100 0.035 0.000 1.011 194 T CB 1.084 69.972 68.868 0.034 0.000 1.291 194 T HN 0.223 nan 8.240 nan 0.000 0.523 195 E N 0.089 120.299 120.200 0.016 0.000 2.204 195 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 195 E C 1.952 178.563 176.600 0.017 0.000 0.990 195 E CA 1.561 57.966 56.400 0.009 0.000 0.821 195 E CB -0.421 29.281 29.700 0.005 0.000 0.750 195 E HN 0.669 nan 8.360 nan 0.000 0.477 196 M N -0.329 119.287 119.600 0.028 0.000 2.159 196 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 196 M C 1.508 177.839 176.300 0.051 0.000 1.063 196 M CA 2.144 57.462 55.300 0.030 0.000 1.110 196 M CB -0.078 32.541 32.600 0.032 0.000 1.374 196 M HN 0.250 nan 8.290 nan 0.000 0.411 197 T N -2.034 112.570 114.554 0.084 0.000 3.069 197 T HA 0.088 4.438 4.350 -0.000 0.000 0.252 197 T C 1.349 176.090 174.700 0.068 0.000 1.053 197 T CA 0.015 62.209 62.100 0.157 0.000 0.964 197 T CB -0.148 68.893 68.868 0.288 0.000 1.005 197 T HN 0.359 nan 8.240 nan 0.000 0.532 198 L N 1.810 123.036 121.223 0.005 0.000 1.970 198 L HA 0.023 4.363 4.340 -0.000 0.000 0.212 198 L C 2.418 179.223 176.870 -0.109 0.000 1.071 198 L CA 1.852 56.655 54.840 -0.062 0.000 0.751 198 L CB -0.530 41.501 42.059 -0.046 0.000 0.889 198 L HN 0.020 nan 8.230 nan 0.000 0.432 199 K N -0.775 119.582 120.400 -0.072 0.000 2.044 199 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 199 K C 2.103 178.621 176.600 -0.137 0.000 1.049 199 K CA 2.277 58.511 56.287 -0.089 0.000 0.927 199 K CB -0.447 32.023 32.500 -0.050 0.000 0.713 199 K HN 0.438 nan 8.250 nan 0.000 0.443 200 M N 0.189 119.721 119.600 -0.113 0.000 2.149 200 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 200 M C 2.080 178.092 176.300 -0.480 0.000 1.064 200 M CA 1.582 56.755 55.300 -0.212 0.000 1.102 200 M CB -0.332 32.260 32.600 -0.014 0.000 1.369 200 M HN 0.083 nan 8.290 nan 0.000 0.408 201 R N 0.285 120.504 120.500 -0.468 0.000 2.237 201 R HA -0.103 4.237 4.340 -0.000 0.000 0.219 201 R C 1.299 177.167 176.300 -0.720 0.000 1.080 201 R CA 0.840 56.439 56.100 -0.835 0.000 0.995 201 R CB -0.245 29.526 30.300 -0.882 0.000 0.875 201 R HN 0.536 nan 8.270 nan 0.000 0.462 202 E N 0.410 120.360 120.200 -0.416 0.000 2.489 202 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 202 E C -0.097 176.371 176.600 -0.220 0.000 1.057 202 E CA 0.129 56.360 56.400 -0.282 0.000 0.866 202 E CB 0.313 29.899 29.700 -0.190 0.000 0.916 202 E HN 0.159 nan 8.360 nan 0.000 0.500 203 R N 1.083 121.428 120.500 -0.258 0.000 2.280 203 R HA 0.147 4.487 4.340 -0.000 0.000 0.326 203 R C -2.057 174.128 176.300 -0.192 0.000 1.080 203 R CA -1.788 54.193 56.100 -0.199 0.000 1.002 203 R CB 0.810 30.989 30.300 -0.202 0.000 1.136 203 R HN -0.071 nan 8.270 nan 0.000 0.509 204 P HA -0.291 nan 4.420 nan 0.000 0.216 204 P C 1.101 178.337 177.300 -0.107 0.000 1.154 204 P CA 1.270 64.327 63.100 -0.072 0.000 0.865 204 P CB 0.261 31.933 31.700 -0.047 0.000 0.789 205 E N -0.078 120.054 120.200 -0.113 0.000 2.267 205 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 205 E C 1.783 178.288 176.600 -0.159 0.000 0.998 205 E CA 1.226 57.562 56.400 -0.108 0.000 0.830 205 E CB -1.188 28.464 29.700 -0.081 0.000 0.751 205 E HN 0.314 nan 8.360 nan 0.000 0.491 206 L N -1.031 120.025 121.223 -0.277 0.000 2.185 206 L HA 0.081 4.420 4.340 -0.000 0.000 0.198 206 L C 2.543 178.951 176.870 -0.769 0.000 1.079 206 L CA 0.664 55.211 54.840 -0.490 0.000 0.780 206 L CB -0.511 41.163 42.059 -0.641 0.000 0.955 206 L HN -0.023 nan 8.230 nan 0.000 0.462 207 F N 1.517 120.950 119.950 -0.861 0.000 2.186 207 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 207 F C 2.372 177.993 175.800 -0.297 0.000 1.090 207 F CA 1.393 58.940 58.000 -0.754 0.000 1.307 207 F CB -0.149 38.535 39.000 -0.528 0.000 1.019 207 F HN 0.071 nan 8.300 nan 0.000 0.489 208 E N -0.915 119.161 120.200 -0.207 0.000 2.110 208 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 208 E C 2.075 178.613 176.600 -0.102 0.000 0.988 208 E CA 1.743 58.045 56.400 -0.164 0.000 0.804 208 E CB -0.336 29.316 29.700 -0.079 0.000 0.745 208 E HN 0.333 nan 8.360 nan 0.000 0.458 209 T N 0.217 114.741 114.554 -0.050 0.000 2.812 209 T HA -0.116 4.234 4.350 -0.000 0.000 0.264 209 T C 1.212 176.056 174.700 0.240 0.000 1.042 209 T CA 0.784 62.936 62.100 0.086 0.000 1.140 209 T CB -0.176 68.767 68.868 0.125 0.000 0.870 209 T HN 0.262 nan 8.240 nan 0.000 0.445 210 W N 1.660 122.908 121.300 -0.087 0.000 2.335 210 W HA 0.052 4.712 4.660 -0.000 0.000 0.311 210 W C 2.077 178.590 176.519 -0.011 0.000 1.213 210 W CA 0.167 57.476 57.345 -0.059 0.000 1.274 210 W CB -1.440 27.711 29.460 -0.514 0.000 1.148 210 W HN 0.246 nan 8.180 nan 0.000 0.498 211 L N -0.420 120.798 121.223 -0.008 0.000 2.093 211 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 211 L C 2.106 179.027 176.870 0.084 0.000 1.085 211 L CA 1.907 56.718 54.840 -0.049 0.000 0.755 211 L CB -1.015 40.871 42.059 -0.289 0.000 0.904 211 L HN -0.045 nan 8.230 nan 0.000 0.435 212 D N 0.212 120.657 120.400 0.075 0.000 2.178 212 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 212 D C 2.195 178.625 176.300 0.216 0.000 0.980 212 D CA 1.215 55.276 54.000 0.102 0.000 0.842 212 D CB 0.101 40.926 40.800 0.042 0.000 0.948 212 D HN 0.187 nan 8.370 nan 0.000 0.472 213 M N -0.447 119.300 119.600 0.245 0.000 2.595 213 M HA 0.051 4.531 4.480 -0.000 0.000 0.248 213 M C 0.102 176.531 176.300 0.216 0.000 1.119 213 M CA 0.535 55.973 55.300 0.230 0.000 1.079 213 M CB 0.325 33.014 32.600 0.148 0.000 1.472 213 M HN -0.136 nan 8.290 nan 0.000 0.501 214 T N 1.745 116.467 114.554 0.280 0.000 2.743 214 T HA 0.211 4.561 4.350 -0.000 0.000 0.292 214 T C -1.882 172.770 174.700 -0.081 0.000 0.972 214 T CA -1.296 60.882 62.100 0.129 0.000 0.967 214 T CB 1.732 70.738 68.868 0.231 0.000 0.926 214 T HN -0.060 nan 8.240 nan 0.000 0.459 215 P HA -0.087 nan 4.420 nan 0.000 0.216 215 P C 1.668 178.850 177.300 -0.197 0.000 1.153 215 P CA 1.253 63.971 63.100 -0.635 0.000 0.858 215 P CB 0.036 31.160 31.700 -0.960 0.000 0.789 216 M N -2.484 117.031 119.600 -0.141 0.000 2.346 216 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 216 M C 1.341 177.641 176.300 0.000 0.000 1.064 216 M CA 1.672 56.942 55.300 -0.051 0.000 1.083 216 M CB -1.008 31.570 32.600 -0.036 0.000 1.399 216 M HN 0.116 nan 8.290 nan 0.000 0.435 217 G N 2.210 111.025 108.800 0.025 0.000 2.143 217 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 217 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 217 G C 0.050 174.968 174.900 0.030 0.000 0.991 217 G CA 0.609 45.734 45.100 0.041 0.000 0.689 217 G HN 0.602 nan 8.290 nan 0.000 0.522 218 R N -1.936 118.595 120.500 0.052 0.000 2.710 218 R HA 0.674 5.014 4.340 -0.000 0.000 0.270 218 R C -0.041 176.335 176.300 0.126 0.000 1.021 218 R CA -0.577 55.568 56.100 0.076 0.000 0.889 218 R CB 0.267 30.611 30.300 0.074 0.000 1.243 218 R HN 0.213 nan 8.270 nan 0.000 0.464 219 C N 1.219 120.632 119.300 0.189 0.000 2.700 219 C HA 0.482 4.941 4.460 -0.000 0.000 0.397 219 C C 1.438 176.516 174.990 0.146 0.000 1.301 219 C CA 0.480 59.634 59.018 0.226 0.000 2.219 219 C CB 0.505 28.434 27.740 0.315 0.000 2.699 219 C HN 0.835 nan 8.230 nan 0.000 0.669 220 G N 1.242 110.115 108.800 0.123 0.000 2.503 220 G HA2 0.428 4.388 3.960 -0.000 0.000 0.257 220 G HA3 0.428 4.388 3.960 -0.000 0.000 0.257 220 G C -0.401 174.544 174.900 0.075 0.000 1.214 220 G CA -0.144 45.002 45.100 0.076 0.000 0.839 220 G HN 0.743 nan 8.290 nan 0.000 0.559 221 E N 1.303 121.534 120.200 0.052 0.000 2.283 221 E HA 0.181 4.531 4.350 -0.000 0.000 0.267 221 E C -1.518 175.101 176.600 0.032 0.000 1.045 221 E CA -1.960 54.466 56.400 0.044 0.000 0.884 221 E CB 1.655 31.375 29.700 0.034 0.000 1.106 221 E HN 0.092 nan 8.360 nan 0.000 0.408 222 P HA -0.153 nan 4.420 nan 0.000 0.217 222 P C 1.336 178.642 177.300 0.009 0.000 1.150 222 P CA 1.643 64.751 63.100 0.014 0.000 0.832 222 P CB 0.218 31.923 31.700 0.008 0.000 0.787 223 S N -0.339 115.367 115.700 0.011 0.000 2.399 223 S HA -0.195 4.274 4.470 -0.000 0.000 0.231 223 S C 1.800 176.408 174.600 0.014 0.000 1.022 223 S CA 1.150 59.357 58.200 0.012 0.000 0.983 223 S CB -1.174 62.033 63.200 0.012 0.000 0.803 223 S HN 0.268 nan 8.310 nan 0.000 0.480 224 E N 0.711 120.918 120.200 0.012 0.000 2.150 224 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 224 E C 1.741 178.349 176.600 0.013 0.000 0.985 224 E CA 0.993 57.397 56.400 0.007 0.000 0.814 224 E CB -0.184 29.520 29.700 0.007 0.000 0.752 224 E HN 0.495 nan 8.360 nan 0.000 0.466 225 I N 0.790 121.369 120.570 0.015 0.000 2.400 225 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 225 I C 2.448 178.584 176.117 0.032 0.000 1.109 225 I CA 0.765 62.076 61.300 0.018 0.000 1.425 225 I CB -1.446 36.559 38.000 0.008 0.000 1.094 225 I HN -0.027 nan 8.210 nan 0.000 0.425 226 A N 1.145 123.980 122.820 0.025 0.000 1.933 226 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 226 A C 2.553 180.200 177.584 0.105 0.000 1.175 226 A CA 1.849 53.910 52.037 0.039 0.000 0.628 226 A CB -0.705 18.299 19.000 0.006 0.000 0.814 226 A HN 0.388 nan 8.150 nan 0.000 0.444 227 A N -0.174 122.690 122.820 0.075 0.000 1.933 227 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 227 A C 2.458 180.111 177.584 0.116 0.000 1.175 227 A CA 1.941 54.024 52.037 0.076 0.000 0.628 227 A CB -0.873 18.132 19.000 0.009 0.000 0.814 227 A HN 1.013 nan 8.150 nan 0.000 0.444 228 A N -0.233 122.650 122.820 0.105 0.000 1.930 228 A HA 0.235 4.555 4.320 -0.000 0.000 0.217 228 A C 2.454 180.175 177.584 0.227 0.000 1.175 228 A CA 1.788 53.921 52.037 0.160 0.000 0.627 228 A CB -0.862 18.196 19.000 0.097 0.000 0.815 228 A HN 0.985 nan 8.150 nan 0.000 0.443 229 A N -0.369 122.564 122.820 0.189 0.000 1.933 229 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 229 A C 2.104 179.885 177.584 0.328 0.000 1.175 229 A CA 1.661 53.836 52.037 0.230 0.000 0.628 229 A CB -0.568 18.539 19.000 0.179 0.000 0.814 229 A HN 0.703 nan 8.150 nan 0.000 0.444 230 L N -1.306 120.141 121.223 0.374 0.000 2.046 230 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 230 L C 2.154 179.132 176.870 0.180 0.000 1.077 230 L CA 2.259 57.246 54.840 0.246 0.000 0.747 230 L CB -0.838 41.378 42.059 0.262 0.000 0.896 230 L HN 0.427 nan 8.230 nan 0.000 0.432 231 F N 0.110 120.132 119.950 0.120 0.000 2.065 231 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 231 F C 2.052 177.933 175.800 0.136 0.000 1.112 231 F CA 2.155 60.261 58.000 0.178 0.000 1.212 231 F CB -0.634 38.444 39.000 0.131 0.000 0.975 231 F HN 0.076 nan 8.300 nan 0.000 0.476 232 L N -0.149 120.966 121.223 -0.180 0.000 2.141 232 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 232 L C 2.625 179.374 176.870 -0.202 0.000 1.094 232 L CA 1.058 55.710 54.840 -0.314 0.000 0.763 232 L CB -1.011 41.015 42.059 -0.056 0.000 0.908 232 L HN 0.311 nan 8.230 nan 0.000 0.437 233 A N -0.649 122.110 122.820 -0.102 0.000 2.123 233 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 233 A C 1.408 178.879 177.584 -0.187 0.000 1.152 233 A CA 0.661 52.621 52.037 -0.128 0.000 0.728 233 A CB -0.261 18.630 19.000 -0.182 0.000 0.814 233 A HN 0.443 nan 8.150 nan 0.000 0.464 234 S N -1.166 114.427 115.700 -0.179 0.000 2.693 234 S HA 0.460 4.930 4.470 -0.000 0.000 0.276 234 S C -2.040 172.469 174.600 -0.152 0.000 1.192 234 S CA -1.142 56.974 58.200 -0.140 0.000 0.994 234 S CB 1.004 64.189 63.200 -0.026 0.000 1.012 234 S HN -0.018 nan 8.310 nan 0.000 0.550 235 P HA 0.059 nan 4.420 nan 0.000 0.225 235 P C 1.326 178.535 177.300 -0.151 0.000 1.148 235 P CA 1.282 64.302 63.100 -0.133 0.000 0.779 235 P CB -0.229 31.394 31.700 -0.128 0.000 0.780 236 A N 0.367 123.078 122.820 -0.182 0.000 2.024 236 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 236 A C 1.969 179.519 177.584 -0.056 0.000 1.164 236 A CA 1.738 53.692 52.037 -0.139 0.000 0.643 236 A CB -1.302 17.633 19.000 -0.108 0.000 0.806 236 A HN 0.228 nan 8.150 nan 0.000 0.451 237 A N 0.331 122.972 122.820 -0.299 0.000 2.476 237 A HA 0.373 4.693 4.320 -0.000 0.000 0.263 237 A C 1.793 179.296 177.584 -0.134 0.000 1.342 237 A CA 0.773 52.576 52.037 -0.390 0.000 0.926 237 A CB -0.860 17.651 19.000 -0.814 0.000 1.019 237 A HN 0.766 nan 8.150 nan 0.000 0.515 238 S N -1.326 114.348 115.700 -0.044 0.000 2.442 238 S HA -0.180 4.289 4.470 -0.000 0.000 0.236 238 S C 1.284 175.955 174.600 0.118 0.000 1.007 238 S CA 1.192 59.399 58.200 0.011 0.000 0.965 238 S CB -0.512 62.691 63.200 0.005 0.000 0.773 238 S HN 0.604 nan 8.310 nan 0.000 0.504 239 Y N 1.787 122.075 120.300 -0.019 0.000 2.524 239 Y HA 0.503 5.052 4.550 -0.000 0.000 0.266 239 Y C -0.201 175.705 175.900 0.010 0.000 1.180 239 Y CA -1.289 56.813 58.100 0.003 0.000 1.244 239 Y CB 0.305 38.778 38.460 0.021 0.000 1.125 239 Y HN 0.051 nan 8.280 nan 0.000 0.524 240 V N 0.763 120.670 119.914 -0.011 0.000 2.347 240 V HA 0.482 4.602 4.120 -0.000 0.000 0.280 240 V C -0.018 176.026 176.094 -0.084 0.000 1.021 240 V CA -0.351 61.915 62.300 -0.056 0.000 0.847 240 V CB 1.347 33.153 31.823 -0.029 0.000 0.990 240 V HN 0.162 nan 8.190 nan 0.000 0.444 241 T N 2.917 117.409 114.554 -0.103 0.000 2.982 241 T HA 0.585 4.935 4.350 -0.000 0.000 0.321 241 T C 0.560 175.217 174.700 -0.072 0.000 1.229 241 T CA 0.646 62.703 62.100 -0.072 0.000 1.044 241 T CB 1.345 70.180 68.868 -0.056 0.000 1.184 241 T HN 1.515 nan 8.240 nan 0.000 0.477 242 G N 2.046 110.814 108.800 -0.054 0.000 2.148 242 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.254 242 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.254 242 G C 0.340 175.203 174.900 -0.061 0.000 0.981 242 G CA 0.302 45.367 45.100 -0.057 0.000 0.670 242 G HN 1.285 nan 8.290 nan 0.000 0.528 243 A N 0.104 122.890 122.820 -0.057 0.000 2.316 243 A HA 0.731 5.051 4.320 -0.000 0.000 0.284 243 A C 0.284 177.818 177.584 -0.084 0.000 1.115 243 A CA -0.325 51.680 52.037 -0.052 0.000 0.812 243 A CB 0.491 19.481 19.000 -0.018 0.000 1.064 243 A HN 0.615 nan 8.150 nan 0.000 0.489 244 I N 3.167 123.670 120.570 -0.111 0.000 2.371 244 I HA 0.191 4.361 4.170 -0.000 0.000 0.282 244 I C -0.579 175.463 176.117 -0.126 0.000 1.031 244 I CA -0.440 60.737 61.300 -0.205 0.000 1.180 244 I CB 0.667 38.474 38.000 -0.322 0.000 1.336 244 I HN 0.520 nan 8.210 nan 0.000 0.467 245 L N 6.779 127.952 121.223 -0.084 0.000 2.261 245 L HA 0.633 4.973 4.340 -0.000 0.000 0.289 245 L C 0.516 177.363 176.870 -0.039 0.000 1.059 245 L CA -0.197 54.628 54.840 -0.025 0.000 0.816 245 L CB 0.931 43.016 42.059 0.045 0.000 1.191 245 L HN 0.638 nan 8.230 nan 0.000 0.431 246 A N 4.981 127.779 122.820 -0.036 0.000 2.450 246 A HA 0.547 4.867 4.320 -0.000 0.000 0.255 246 A C -0.308 177.260 177.584 -0.026 0.000 1.096 246 A CA -0.262 51.756 52.037 -0.032 0.000 0.778 246 A CB 0.184 19.170 19.000 -0.023 0.000 1.031 246 A HN 0.659 nan 8.150 nan 0.000 0.494 247 V N 3.924 123.821 119.914 -0.028 0.000 2.465 247 V HA 0.271 4.391 4.120 -0.000 0.000 0.263 247 V C -0.746 175.330 176.094 -0.030 0.000 0.981 247 V CA -0.065 62.220 62.300 -0.024 0.000 0.838 247 V CB 0.683 32.499 31.823 -0.011 0.000 1.068 247 V HN 1.034 nan 8.190 nan 0.000 0.458 248 D N 1.128 121.511 120.400 -0.028 0.000 2.602 248 D HA 0.207 4.846 4.640 -0.000 0.000 0.265 248 D C 1.314 177.618 176.300 0.006 0.000 1.454 248 D CA 0.303 54.289 54.000 -0.023 0.000 0.795 248 D CB 0.458 41.244 40.800 -0.023 0.000 1.140 248 D HN 0.634 nan 8.370 nan 0.000 0.486 249 G N 0.287 109.077 108.800 -0.018 0.000 2.187 249 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.261 249 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.261 249 G C 1.271 176.108 174.900 -0.105 0.000 1.000 249 G CA 0.776 45.854 45.100 -0.036 0.000 0.718 249 G HN 1.515 nan 8.290 nan 0.000 0.519 250 G N -2.066 106.667 108.800 -0.111 0.000 2.157 250 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.239 250 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.239 250 G C 0.861 175.635 174.900 -0.211 0.000 0.982 250 G CA 1.223 46.196 45.100 -0.213 0.000 0.650 250 G HN 1.408 nan 8.290 nan 0.000 0.527 251 Y N 1.993 122.189 120.300 -0.174 0.000 2.114 251 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 251 Y C 3.055 178.930 175.900 -0.042 0.000 1.165 251 Y CA 3.350 61.395 58.100 -0.092 0.000 1.148 251 Y CB -0.088 38.328 38.460 -0.074 0.000 0.972 251 Y HN 0.510 nan 8.280 nan 0.000 0.504 252 T N -3.071 111.580 114.554 0.163 0.000 3.160 252 T HA -0.004 4.346 4.350 -0.000 0.000 0.257 252 T C 1.596 176.316 174.700 0.034 0.000 1.147 252 T CA 0.777 62.951 62.100 0.123 0.000 1.064 252 T CB -0.580 68.350 68.868 0.103 0.000 0.949 252 T HN 0.160 nan 8.240 nan 0.000 0.526 253 V N -0.606 119.274 119.914 -0.057 0.000 2.591 253 V HA 0.103 4.223 4.120 -0.000 0.000 0.249 253 V C 1.487 177.606 176.094 0.043 0.000 1.053 253 V CA 0.238 62.495 62.300 -0.070 0.000 1.068 253 V CB -0.499 31.194 31.823 -0.217 0.000 0.689 253 V HN 0.524 nan 8.190 nan 0.000 0.462 254 W N 0.000 121.252 121.300 -0.081 0.000 2.388 254 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 254 W CA 0.000 57.289 57.345 -0.094 0.000 1.226 254 W CB 0.000 29.369 29.460 -0.152 0.000 1.126 254 W HN 0.000 nan 8.180 nan 0.000 0.535