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 1ecp_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGMGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTHE QTTAAERQTT FNDMIKIALE SVLLGDK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.649 177.584 0.108 0.000 1.274 1 A CA 0.000 52.132 52.037 0.159 0.000 0.836 1 A CB 0.000 19.060 19.000 0.099 0.000 0.831 2 T N -0.854 113.827 114.554 0.212 0.000 2.902 2 T HA 0.527 4.877 4.350 -0.001 0.000 0.280 2 T C -1.489 173.261 174.700 0.083 0.000 0.992 2 T CA -0.984 61.197 62.100 0.135 0.000 1.015 2 T CB 1.312 70.315 68.868 0.226 0.000 1.044 2 T HN 0.133 nan 8.240 nan 0.000 0.520 3 P HA -0.062 nan 4.420 nan 0.000 0.228 3 P C 0.326 177.411 177.300 -0.358 0.000 1.151 3 P CA 1.186 64.172 63.100 -0.190 0.000 0.770 3 P CB -0.121 31.418 31.700 -0.269 0.000 0.786 4 H N -1.621 117.475 119.070 0.043 0.000 3.058 4 H HA 0.388 4.943 4.556 -0.001 0.000 0.266 4 H C 0.554 175.975 175.328 0.154 0.000 1.135 4 H CA -0.073 56.007 56.048 0.053 0.000 1.174 4 H CB 0.531 30.231 29.762 -0.103 0.000 1.581 4 H HN 0.051 nan 8.280 nan 0.000 0.553 5 I N 2.299 123.011 120.570 0.237 0.000 2.497 5 I HA 0.104 4.274 4.170 -0.001 0.000 0.284 5 I C -0.342 175.893 176.117 0.196 0.000 1.060 5 I CA -0.827 60.589 61.300 0.194 0.000 1.071 5 I CB 1.559 39.612 38.000 0.088 0.000 1.216 5 I HN 0.197 nan 8.210 nan 0.000 0.442 6 N N 5.122 123.896 118.700 0.124 0.000 2.466 6 N HA 0.231 4.971 4.740 -0.001 0.000 0.251 6 N C -0.099 175.475 175.510 0.107 0.000 1.164 6 N CA -0.279 52.835 53.050 0.108 0.000 0.888 6 N CB 0.384 38.903 38.487 0.053 0.000 1.177 6 N HN 0.587 nan 8.380 nan 0.000 0.498 7 A N -0.196 122.724 122.820 0.167 0.000 2.420 7 A HA 0.743 5.063 4.320 -0.001 0.000 0.291 7 A C 0.008 177.810 177.584 0.363 0.000 1.228 7 A CA -0.442 51.684 52.037 0.148 0.000 0.933 7 A CB 1.211 20.234 19.000 0.039 0.000 1.428 7 A HN 0.221 nan 8.150 nan 0.000 0.493 8 E N -1.085 119.314 120.200 0.333 0.000 2.423 8 E HA 0.424 4.773 4.350 -0.001 0.000 0.269 8 E C -0.980 175.866 176.600 0.410 0.000 0.948 8 E CA -1.117 55.491 56.400 0.348 0.000 0.802 8 E CB 1.381 31.175 29.700 0.155 0.000 1.339 8 E HN 0.580 nan 8.360 nan 0.000 0.445 9 M N 0.507 120.258 119.600 0.251 0.000 2.251 9 M HA 0.229 4.709 4.480 -0.001 0.000 0.343 9 M C 1.036 177.446 176.300 0.185 0.000 1.245 9 M CA 1.682 57.109 55.300 0.212 0.000 1.061 9 M CB -0.322 32.322 32.600 0.073 0.000 1.723 9 M HN 0.715 nan 8.290 nan 0.000 0.449 10 G N 3.110 112.033 108.800 0.205 0.000 2.225 10 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.254 10 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.254 10 G C 0.678 175.638 174.900 0.099 0.000 0.988 10 G CA 0.397 45.577 45.100 0.133 0.000 0.625 10 G HN 0.699 nan 8.290 nan 0.000 0.527 11 D N -0.267 120.192 120.400 0.098 0.000 2.347 11 D HA 0.233 4.872 4.640 -0.001 0.000 0.215 11 D C 0.479 176.594 176.300 -0.308 0.000 0.976 11 D CA 0.572 54.501 54.000 -0.118 0.000 0.884 11 D CB -0.009 40.667 40.800 -0.207 0.000 0.915 11 D HN 0.394 nan 8.370 nan 0.000 0.526 12 F N 0.003 119.982 119.950 0.049 0.000 2.508 12 F HA 0.562 5.089 4.527 -0.001 0.000 0.325 12 F C 0.591 176.423 175.800 0.053 0.000 1.090 12 F CA -1.352 56.664 58.000 0.026 0.000 0.945 12 F CB 1.342 40.345 39.000 0.005 0.000 1.156 12 F HN -0.290 nan 8.300 nan 0.000 0.463 13 A N 1.334 124.295 122.820 0.236 0.000 2.313 13 A HA 0.215 4.535 4.320 -0.001 0.000 0.261 13 A C 1.026 178.709 177.584 0.165 0.000 1.090 13 A CA -0.159 51.973 52.037 0.158 0.000 0.807 13 A CB 0.093 19.165 19.000 0.120 0.000 1.055 13 A HN 0.827 nan 8.150 nan 0.000 0.492 14 D N -0.252 120.218 120.400 0.118 0.000 2.371 14 D HA -0.043 4.596 4.640 -0.001 0.000 0.221 14 D C 0.343 176.693 176.300 0.084 0.000 0.986 14 D CA 0.863 54.923 54.000 0.099 0.000 0.899 14 D CB -0.224 40.623 40.800 0.078 0.000 0.902 14 D HN 0.267 nan 8.370 nan 0.000 0.530 15 V N -0.052 119.914 119.914 0.086 0.000 2.789 15 V HA 0.572 4.692 4.120 -0.001 0.000 0.311 15 V C -1.495 174.646 176.094 0.079 0.000 1.073 15 V CA -0.934 61.407 62.300 0.068 0.000 0.921 15 V CB 2.383 34.236 31.823 0.050 0.000 1.009 15 V HN -0.013 nan 8.190 nan 0.000 0.426 16 V N 7.510 127.462 119.914 0.063 0.000 2.668 16 V HA 0.613 4.732 4.120 -0.001 0.000 0.304 16 V C -1.305 174.816 176.094 0.044 0.000 1.071 16 V CA -0.537 61.805 62.300 0.071 0.000 0.894 16 V CB 1.831 33.700 31.823 0.076 0.000 1.008 16 V HN 0.885 nan 8.190 nan 0.000 0.425 17 L N 7.415 128.656 121.223 0.029 0.000 2.350 17 L HA 0.622 4.961 4.340 -0.001 0.000 0.275 17 L C 0.201 177.092 176.870 0.034 0.000 1.099 17 L CA 0.414 55.257 54.840 0.004 0.000 0.808 17 L CB 1.363 43.391 42.059 -0.053 0.000 1.149 17 L HN 0.637 nan 8.230 nan 0.000 0.442 18 M N 5.555 125.186 119.600 0.052 0.000 2.031 18 M HA 0.339 4.819 4.480 -0.001 0.000 0.273 18 M C -2.509 173.810 176.300 0.031 0.000 0.904 18 M CA -1.453 53.890 55.300 0.073 0.000 0.963 18 M CB 2.039 34.765 32.600 0.210 0.000 1.707 18 M HN 0.295 nan 8.290 nan 0.000 0.427 19 P HA 0.234 nan 4.420 nan 0.000 0.282 19 P C 0.389 177.436 177.300 -0.421 0.000 1.287 19 P CA -0.097 62.972 63.100 -0.052 0.000 0.792 19 P CB 1.114 32.873 31.700 0.098 0.000 1.163 20 G N -0.753 107.864 108.800 -0.305 0.000 2.426 20 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.214 20 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.214 20 G C 0.240 174.973 174.900 -0.278 0.000 1.156 20 G CA 0.502 45.345 45.100 -0.429 0.000 0.802 20 G HN 0.523 nan 8.290 nan 0.000 0.534 21 D N 0.229 120.531 120.400 -0.163 0.000 2.249 21 D HA 0.281 4.920 4.640 -0.001 0.000 0.246 21 D C -1.067 175.183 176.300 -0.082 0.000 1.114 21 D CA -2.572 51.362 54.000 -0.111 0.000 0.854 21 D CB 2.182 42.919 40.800 -0.106 0.000 1.132 21 D HN -0.015 nan 8.370 nan 0.000 0.461 22 P HA -0.130 nan 4.420 nan 0.000 0.222 22 P C 1.444 178.771 177.300 0.045 0.000 1.147 22 P CA 0.402 63.494 63.100 -0.014 0.000 0.790 22 P CB 0.490 32.176 31.700 -0.022 0.000 0.780 23 L N -0.206 121.025 121.223 0.013 0.000 2.141 23 L HA -0.037 4.302 4.340 -0.001 0.000 0.209 23 L C 2.884 179.779 176.870 0.041 0.000 1.094 23 L CA 1.642 56.497 54.840 0.026 0.000 0.763 23 L CB -1.107 40.941 42.059 -0.018 0.000 0.908 23 L HN -0.131 nan 8.230 nan 0.000 0.437 24 R N -0.937 119.570 120.500 0.013 0.000 2.073 24 R HA -0.057 4.283 4.340 -0.001 0.000 0.229 24 R C 2.336 178.750 176.300 0.190 0.000 1.120 24 R CA 1.088 57.230 56.100 0.071 0.000 0.967 24 R CB -0.542 29.761 30.300 0.005 0.000 0.862 24 R HN 0.356 nan 8.270 nan 0.000 0.436 25 A N 1.852 124.750 122.820 0.129 0.000 1.892 25 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 25 A C 2.083 179.694 177.584 0.044 0.000 1.188 25 A CA 1.823 53.945 52.037 0.142 0.000 0.631 25 A CB -0.499 18.611 19.000 0.184 0.000 0.822 25 A HN 0.260 nan 8.150 nan 0.000 0.447 26 K N -1.845 118.584 120.400 0.048 0.000 2.063 26 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 26 K C 1.971 178.436 176.600 -0.224 0.000 1.048 26 K CA 1.949 58.089 56.287 -0.245 0.000 0.928 26 K CB -0.428 32.097 32.500 0.042 0.000 0.713 26 K HN 0.549 nan 8.250 nan 0.000 0.442 27 Y N 1.583 121.823 120.300 -0.101 0.000 2.097 27 Y HA -0.225 4.325 4.550 -0.001 0.000 0.282 27 Y C 1.837 177.757 175.900 0.035 0.000 1.152 27 Y CA 1.901 59.982 58.100 -0.032 0.000 1.136 27 Y CB -0.284 38.193 38.460 0.029 0.000 0.975 27 Y HN 0.027 nan 8.280 nan 0.000 0.498 28 I N 0.354 120.972 120.570 0.079 0.000 2.163 28 I HA -0.362 3.807 4.170 -0.001 0.000 0.243 28 I C 2.669 178.764 176.117 -0.038 0.000 1.085 28 I CA 1.417 62.785 61.300 0.113 0.000 1.347 28 I CB -0.875 37.210 38.000 0.142 0.000 1.044 28 I HN 0.365 nan 8.210 nan 0.000 0.408 29 A N 0.194 122.892 122.820 -0.204 0.000 2.019 29 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 29 A C 1.994 179.405 177.584 -0.288 0.000 1.164 29 A CA 1.451 53.313 52.037 -0.291 0.000 0.644 29 A CB -0.426 18.178 19.000 -0.661 0.000 0.805 29 A HN 0.510 nan 8.150 nan 0.000 0.449 30 E N -1.301 118.692 120.200 -0.345 0.000 2.476 30 E HA 0.078 4.428 4.350 -0.001 0.000 0.196 30 E C 0.530 176.933 176.600 -0.328 0.000 1.029 30 E CA 0.480 56.709 56.400 -0.285 0.000 0.896 30 E CB 0.324 29.876 29.700 -0.247 0.000 1.012 30 E HN 0.521 nan 8.360 nan 0.000 0.475 31 T N -0.919 113.369 114.554 -0.444 0.000 2.980 31 T HA 0.141 4.490 4.350 -0.001 0.000 0.252 31 T C 0.865 175.129 174.700 -0.726 0.000 0.962 31 T CA -0.013 61.682 62.100 -0.675 0.000 0.932 31 T CB 0.204 68.381 68.868 -1.152 0.000 1.188 31 T HN 0.052 nan 8.240 nan 0.000 0.500 32 F N 0.232 120.070 119.950 -0.186 0.000 2.752 32 F HA 0.506 5.032 4.527 -0.001 0.000 0.310 32 F C 0.034 175.861 175.800 0.045 0.000 1.097 32 F CA -0.441 57.520 58.000 -0.065 0.000 1.238 32 F CB 0.433 39.334 39.000 -0.165 0.000 1.061 32 F HN -0.030 nan 8.300 nan 0.000 0.591 33 L N 0.453 121.752 121.223 0.128 0.000 2.344 33 L HA 0.367 4.706 4.340 -0.001 0.000 0.272 33 L C -0.147 176.753 176.870 0.050 0.000 1.035 33 L CA -0.715 54.193 54.840 0.113 0.000 0.807 33 L CB 1.073 43.169 42.059 0.061 0.000 1.237 33 L HN -0.044 nan 8.230 nan 0.000 0.442 34 E N 1.390 121.626 120.200 0.059 0.000 2.191 34 E HA 0.257 4.606 4.350 -0.001 0.000 0.278 34 E C -0.910 175.703 176.600 0.021 0.000 0.972 34 E CA -0.579 55.835 56.400 0.024 0.000 0.804 34 E CB 0.745 30.456 29.700 0.018 0.000 1.110 34 E HN 0.477 nan 8.360 nan 0.000 0.394 35 D N 0.887 121.292 120.400 0.009 0.000 2.686 35 D HA -0.211 4.429 4.640 -0.001 0.000 0.235 35 D C -0.565 175.753 176.300 0.030 0.000 1.160 35 D CA 0.975 54.984 54.000 0.014 0.000 0.645 35 D CB -1.294 39.513 40.800 0.012 0.000 1.039 35 D HN 0.518 nan 8.370 nan 0.000 0.423 36 A N 1.267 124.108 122.820 0.035 0.000 2.454 36 A HA 0.408 4.727 4.320 -0.001 0.000 0.260 36 A C 0.954 178.625 177.584 0.146 0.000 1.106 36 A CA -0.224 51.861 52.037 0.081 0.000 0.780 36 A CB 0.509 19.526 19.000 0.028 0.000 1.044 36 A HN 0.332 nan 8.150 nan 0.000 0.498 37 R N 2.691 123.285 120.500 0.156 0.000 2.562 37 R HA 0.505 4.844 4.340 -0.001 0.000 0.298 37 R C -0.524 175.807 176.300 0.051 0.000 0.961 37 R CA -0.685 55.479 56.100 0.106 0.000 0.881 37 R CB 1.520 31.826 30.300 0.009 0.000 1.159 37 R HN 0.728 nan 8.270 nan 0.000 0.450 38 E N 2.179 122.329 120.200 -0.083 0.000 2.366 38 E HA 0.022 4.371 4.350 -0.001 0.000 0.266 38 E C -0.103 176.262 176.600 -0.392 0.000 1.015 38 E CA -0.162 55.898 56.400 -0.566 0.000 0.906 38 E CB 1.085 30.507 29.700 -0.464 0.000 0.979 38 E HN 0.554 nan 8.360 nan 0.000 0.443 39 V N 4.197 123.824 119.914 -0.479 0.000 3.523 39 V HA 0.131 4.251 4.120 -0.001 0.000 0.255 39 V C 0.470 176.381 176.094 -0.305 0.000 1.226 39 V CA 0.288 62.344 62.300 -0.407 0.000 1.092 39 V CB -0.047 31.390 31.823 -0.644 0.000 0.817 39 V HN 0.702 nan 8.190 nan 0.000 0.458 40 N N 0.240 118.769 118.700 -0.285 0.000 2.405 40 N HA 0.276 5.015 4.740 -0.001 0.000 0.274 40 N C -0.593 174.820 175.510 -0.162 0.000 1.170 40 N CA 0.140 53.104 53.050 -0.143 0.000 0.848 40 N CB 1.602 40.076 38.487 -0.022 0.000 1.629 40 N HN 0.310 nan 8.380 nan 0.000 0.481 41 N N 0.530 119.179 118.700 -0.085 0.000 1.958 41 N HA 0.035 4.775 4.740 -0.001 0.000 0.223 41 N C 1.273 176.777 175.510 -0.011 0.000 1.395 41 N CA -0.105 52.906 53.050 -0.066 0.000 0.737 41 N CB 0.388 38.826 38.487 -0.082 0.000 1.155 41 N HN 0.236 nan 8.380 nan 0.000 0.529 42 V N 0.708 120.632 119.914 0.018 0.000 2.232 42 V HA -0.318 3.802 4.120 -0.001 0.000 0.254 42 V C 1.404 177.530 176.094 0.054 0.000 1.058 42 V CA 1.495 63.822 62.300 0.044 0.000 1.048 42 V CB -0.792 31.077 31.823 0.076 0.000 0.668 42 V HN 0.284 nan 8.190 nan 0.000 0.462 43 R N 1.138 121.693 120.500 0.091 0.000 2.978 43 R HA 0.441 4.780 4.340 -0.001 0.000 0.298 43 R C 1.415 177.753 176.300 0.064 0.000 1.296 43 R CA 0.552 56.708 56.100 0.092 0.000 1.181 43 R CB 0.143 30.535 30.300 0.155 0.000 1.348 43 R HN 0.981 nan 8.270 nan 0.000 0.585 44 G N 0.904 109.725 108.800 0.034 0.000 2.184 44 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.264 44 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.264 44 G C 0.217 175.117 174.900 0.000 0.000 0.975 44 G CA 0.169 45.279 45.100 0.016 0.000 0.642 44 G HN 0.308 nan 8.290 nan 0.000 0.536 45 M N 1.995 121.591 119.600 -0.006 0.000 2.775 45 M HA 0.513 4.993 4.480 -0.001 0.000 0.313 45 M C 0.688 176.936 176.300 -0.087 0.000 1.429 45 M CA -0.759 54.493 55.300 -0.079 0.000 1.494 45 M CB -0.492 32.006 32.600 -0.169 0.000 1.274 45 M HN 0.172 nan 8.290 nan 0.000 0.491 46 L N 3.398 124.592 121.223 -0.047 0.000 2.534 46 L HA 0.293 4.632 4.340 -0.001 0.000 0.271 46 L C 0.937 177.767 176.870 -0.065 0.000 1.178 46 L CA -0.164 54.637 54.840 -0.065 0.000 0.907 46 L CB -0.262 41.866 42.059 0.114 0.000 1.164 46 L HN 0.743 nan 8.230 nan 0.000 0.482 47 G N 3.323 111.981 108.800 -0.236 0.000 2.513 47 G HA2 0.688 4.647 3.960 -0.001 0.000 0.317 47 G HA3 0.688 4.647 3.960 -0.001 0.000 0.317 47 G C -1.247 173.420 174.900 -0.388 0.000 1.277 47 G CA -0.301 44.732 45.100 -0.112 0.000 0.955 47 G HN 0.284 nan 8.290 nan 0.000 0.484 48 F N -0.091 119.835 119.950 -0.040 0.000 2.611 48 F HA 0.743 5.270 4.527 -0.001 0.000 0.324 48 F C 0.353 176.093 175.800 -0.100 0.000 1.061 48 F CA -0.645 57.308 58.000 -0.078 0.000 0.954 48 F CB 3.101 42.081 39.000 -0.033 0.000 1.301 48 F HN 0.332 nan 8.300 nan 0.000 0.482 49 T N 0.567 115.181 114.554 0.100 0.000 2.991 49 T HA 0.692 5.042 4.350 -0.001 0.000 0.303 49 T C -0.305 174.431 174.700 0.061 0.000 1.015 49 T CA -0.817 61.295 62.100 0.021 0.000 1.007 49 T CB 1.629 70.426 68.868 -0.119 0.000 1.034 49 T HN 0.966 nan 8.240 nan 0.000 0.446 50 G N 1.284 110.123 108.800 0.066 0.000 2.846 50 G HA2 0.735 4.695 3.960 -0.001 0.000 0.299 50 G HA3 0.735 4.695 3.960 -0.001 0.000 0.299 50 G C -1.398 173.544 174.900 0.070 0.000 1.242 50 G CA -0.582 44.556 45.100 0.063 0.000 0.800 50 G HN 0.658 nan 8.290 nan 0.000 0.538 51 T N -0.171 114.431 114.554 0.080 0.000 2.886 51 T HA 0.517 4.866 4.350 -0.001 0.000 0.292 51 T C -2.000 172.790 174.700 0.149 0.000 1.012 51 T CA -0.142 62.012 62.100 0.091 0.000 0.982 51 T CB 1.767 70.663 68.868 0.048 0.000 1.018 51 T HN 0.499 nan 8.240 nan 0.000 0.451 52 Y N 2.831 123.142 120.300 0.018 0.000 2.363 52 Y HA 0.405 4.954 4.550 -0.001 0.000 0.325 52 Y C 0.312 176.221 175.900 0.015 0.000 0.984 52 Y CA -1.081 57.032 58.100 0.022 0.000 1.248 52 Y CB 0.534 39.007 38.460 0.021 0.000 1.116 52 Y HN 0.772 nan 8.280 nan 0.000 0.470 53 K N 4.832 124.979 120.400 -0.423 0.000 3.150 53 K HA -0.245 4.074 4.320 -0.001 0.000 0.267 53 K C 0.998 177.516 176.600 -0.138 0.000 1.028 53 K CA 0.956 57.036 56.287 -0.345 0.000 0.753 53 K CB -1.467 30.739 32.500 -0.490 0.000 1.288 53 K HN 1.317 nan 8.250 nan 0.000 0.473 54 G N -0.120 108.636 108.800 -0.074 0.000 2.396 54 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.242 54 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.242 54 G C 0.126 175.030 174.900 0.008 0.000 1.069 54 G CA 0.380 45.464 45.100 -0.026 0.000 0.633 54 G HN 0.282 nan 8.290 nan 0.000 0.517 55 R N 1.655 122.171 120.500 0.026 0.000 2.316 55 R HA 0.310 4.650 4.340 -0.001 0.000 0.314 55 R C 0.448 176.798 176.300 0.084 0.000 1.069 55 R CA -0.205 55.932 56.100 0.061 0.000 0.959 55 R CB 0.644 30.997 30.300 0.089 0.000 0.987 55 R HN 0.498 nan 8.270 nan 0.000 0.446 56 K N 5.509 125.949 120.400 0.068 0.000 2.349 56 K HA 0.166 4.485 4.320 -0.001 0.000 0.288 56 K C -0.191 176.457 176.600 0.081 0.000 1.058 56 K CA -0.231 56.098 56.287 0.070 0.000 0.953 56 K CB 0.275 32.809 32.500 0.056 0.000 0.997 56 K HN 0.599 nan 8.250 nan 0.000 0.477 57 I N -0.315 120.307 120.570 0.086 0.000 2.969 57 I HA 0.477 4.647 4.170 -0.001 0.000 0.307 57 I C -1.098 175.072 176.117 0.089 0.000 1.149 57 I CA -0.574 60.776 61.300 0.083 0.000 1.008 57 I CB 2.503 40.541 38.000 0.064 0.000 1.232 57 I HN 0.359 nan 8.210 nan 0.000 0.435 58 S N 2.047 117.814 115.700 0.111 0.000 2.648 58 S HA 0.892 5.361 4.470 -0.001 0.000 0.305 58 S C -0.946 173.734 174.600 0.133 0.000 1.094 58 S CA -0.627 57.662 58.200 0.148 0.000 0.983 58 S CB 2.152 65.517 63.200 0.276 0.000 1.101 58 S HN 0.547 nan 8.310 nan 0.000 0.514 59 V N 2.363 122.376 119.914 0.165 0.000 2.808 59 V HA 0.659 4.778 4.120 -0.001 0.000 0.308 59 V C -0.671 175.528 176.094 0.175 0.000 1.099 59 V CA -0.501 61.880 62.300 0.135 0.000 0.920 59 V CB 1.722 33.611 31.823 0.111 0.000 1.014 59 V HN 0.906 nan 8.190 nan 0.000 0.425 60 M N 2.526 122.186 119.600 0.100 0.000 2.414 60 M HA 0.662 5.141 4.480 -0.001 0.000 0.287 60 M C -0.057 176.200 176.300 -0.070 0.000 1.181 60 M CA -0.273 55.052 55.300 0.041 0.000 0.933 60 M CB 2.202 34.822 32.600 0.034 0.000 1.732 60 M HN 0.892 nan 8.290 nan 0.000 0.486 61 G N 1.098 109.813 108.800 -0.141 0.000 2.527 61 G HA2 0.335 4.294 3.960 -0.001 0.000 0.248 61 G HA3 0.335 4.294 3.960 -0.001 0.000 0.248 61 G C -0.179 174.507 174.900 -0.357 0.000 1.231 61 G CA -0.042 44.904 45.100 -0.257 0.000 0.838 61 G HN 1.002 nan 8.290 nan 0.000 0.570 62 H N -1.027 117.941 119.070 -0.170 0.000 2.893 62 H HA 0.462 5.017 4.556 -0.001 0.000 0.270 62 H C 1.095 176.448 175.328 0.043 0.000 1.095 62 H CA -0.203 55.769 56.048 -0.126 0.000 1.186 62 H CB -0.104 29.658 29.762 0.001 0.000 1.562 62 H HN 1.273 nan 8.280 nan 0.000 0.536 63 G N 0.771 109.638 108.800 0.113 0.000 2.760 63 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.246 63 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.246 63 G C -0.556 174.486 174.900 0.236 0.000 1.359 63 G CA -0.336 44.866 45.100 0.170 0.000 0.861 63 G HN 0.348 nan 8.290 nan 0.000 0.541 64 M N 1.145 120.829 119.600 0.141 0.000 2.180 64 M HA 0.562 5.042 4.480 -0.001 0.000 0.350 64 M C 0.673 177.028 176.300 0.092 0.000 1.125 64 M CA 0.629 55.997 55.300 0.112 0.000 1.031 64 M CB 1.185 33.810 32.600 0.042 0.000 1.623 64 M HN 2.532 nan 8.290 nan 0.000 0.451 65 G N 2.154 111.000 108.800 0.077 0.000 2.719 65 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.686 65 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.686 65 G C 0.204 175.104 174.900 0.000 0.000 1.201 65 G CA -0.899 44.225 45.100 0.040 0.000 0.768 65 G HN 0.822 nan 8.290 nan 0.000 0.629 66 I N 1.290 121.845 120.570 -0.025 0.000 2.145 66 I HA -0.196 3.974 4.170 -0.001 0.000 0.244 66 I C 0.276 176.369 176.117 -0.041 0.000 1.075 66 I CA 2.327 63.596 61.300 -0.052 0.000 1.332 66 I CB -0.964 37.007 38.000 -0.049 0.000 1.033 66 I HN 0.445 nan 8.210 nan 0.000 0.410 67 P HA -0.158 nan 4.420 nan 0.000 0.215 67 P C 1.925 179.189 177.300 -0.059 0.000 1.153 67 P CA 1.548 64.626 63.100 -0.037 0.000 0.853 67 P CB 0.056 31.744 31.700 -0.021 0.000 0.788 68 S N -0.749 114.940 115.700 -0.018 0.000 2.338 68 S HA -0.167 4.302 4.470 -0.001 0.000 0.218 68 S C 2.137 176.769 174.600 0.053 0.000 1.032 68 S CA 1.616 59.821 58.200 0.007 0.000 0.999 68 S CB -1.315 61.958 63.200 0.121 0.000 0.905 68 S HN 0.354 nan 8.310 nan 0.000 0.439 69 C N 1.162 120.509 119.300 0.078 0.000 2.419 69 C HA 0.095 4.554 4.460 -0.001 0.000 0.281 69 C C 2.701 177.693 174.990 0.004 0.000 1.336 69 C CA 0.812 59.870 59.018 0.065 0.000 1.770 69 C CB -1.807 25.805 27.740 -0.215 0.000 1.929 69 C HN 0.478 nan 8.230 nan 0.000 0.509 70 S N 1.446 117.117 115.700 -0.047 0.000 2.402 70 S HA 0.002 4.471 4.470 -0.001 0.000 0.229 70 S C 1.704 176.250 174.600 -0.090 0.000 1.021 70 S CA 1.675 59.846 58.200 -0.048 0.000 0.974 70 S CB -0.377 62.797 63.200 -0.042 0.000 0.800 70 S HN 0.719 nan 8.310 nan 0.000 0.484 71 I N 0.046 120.498 120.570 -0.197 0.000 2.163 71 I HA -0.184 3.986 4.170 -0.001 0.000 0.240 71 I C 2.025 177.946 176.117 -0.326 0.000 1.081 71 I CA 1.376 62.458 61.300 -0.362 0.000 1.353 71 I CB -0.427 37.158 38.000 -0.690 0.000 1.054 71 I HN 0.248 nan 8.210 nan 0.000 0.407 72 Y N 1.084 121.313 120.300 -0.119 0.000 2.145 72 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 72 Y C 2.918 178.764 175.900 -0.089 0.000 1.145 72 Y CA 1.693 59.742 58.100 -0.085 0.000 1.148 72 Y CB -1.433 37.001 38.460 -0.043 0.000 0.981 72 Y HN 0.116 nan 8.280 nan 0.000 0.507 73 T N 0.102 114.702 114.554 0.076 0.000 2.684 73 T HA -0.261 4.088 4.350 -0.001 0.000 0.267 73 T C 1.915 176.586 174.700 -0.048 0.000 1.036 73 T CA 1.975 64.088 62.100 0.021 0.000 1.148 73 T CB -0.311 68.574 68.868 0.028 0.000 0.863 73 T HN 0.155 nan 8.240 nan 0.000 0.436 74 K N 1.666 121.998 120.400 -0.113 0.000 2.032 74 K HA -0.123 4.197 4.320 -0.001 0.000 0.209 74 K C 2.040 178.460 176.600 -0.299 0.000 1.048 74 K CA 1.783 57.872 56.287 -0.330 0.000 0.927 74 K CB -0.423 31.870 32.500 -0.345 0.000 0.712 74 K HN 0.427 nan 8.250 nan 0.000 0.441 75 E N 0.192 120.310 120.200 -0.137 0.000 2.106 75 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 75 E C 2.088 178.754 176.600 0.110 0.000 0.984 75 E CA 1.295 57.688 56.400 -0.012 0.000 0.806 75 E CB -0.159 29.604 29.700 0.106 0.000 0.750 75 E HN 0.273 nan 8.360 nan 0.000 0.458 76 L N 0.623 121.869 121.223 0.039 0.000 2.017 76 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 76 L C 2.437 179.323 176.870 0.026 0.000 1.073 76 L CA 1.022 55.864 54.840 0.003 0.000 0.745 76 L CB -0.386 41.581 42.059 -0.154 0.000 0.894 76 L HN 0.147 nan 8.230 nan 0.000 0.432 77 I N -0.577 119.973 120.570 -0.033 0.000 2.090 77 I HA -0.281 3.889 4.170 -0.001 0.000 0.236 77 I C 2.453 178.536 176.117 -0.057 0.000 1.064 77 I CA 1.837 63.120 61.300 -0.028 0.000 1.324 77 I CB -0.560 37.423 38.000 -0.028 0.000 1.044 77 I HN 0.210 nan 8.210 nan 0.000 0.399 78 T N -0.634 113.822 114.554 -0.163 0.000 2.951 78 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 78 T C 1.284 175.890 174.700 -0.157 0.000 1.073 78 T CA 1.134 63.135 62.100 -0.165 0.000 1.134 78 T CB -0.101 68.592 68.868 -0.292 0.000 0.884 78 T HN 0.304 nan 8.240 nan 0.000 0.479 79 D N -0.721 119.562 120.400 -0.194 0.000 2.454 79 D HA 0.192 4.832 4.640 -0.001 0.000 0.214 79 D C 0.317 176.219 176.300 -0.664 0.000 1.088 79 D CA 0.279 54.031 54.000 -0.412 0.000 0.855 79 D CB 0.470 40.951 40.800 -0.531 0.000 1.025 79 D HN 0.377 nan 8.370 nan 0.000 0.502 80 F N -0.157 119.762 119.950 -0.052 0.000 2.729 80 F HA 0.276 4.802 4.527 -0.001 0.000 0.315 80 F C 1.453 177.262 175.800 0.015 0.000 1.102 80 F CA -0.192 57.803 58.000 -0.008 0.000 1.204 80 F CB 1.031 39.978 39.000 -0.088 0.000 1.052 80 F HN -0.120 nan 8.300 nan 0.000 0.551 81 G N 1.450 110.307 108.800 0.094 0.000 2.249 81 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.273 81 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.273 81 G C 0.019 174.974 174.900 0.092 0.000 1.036 81 G CA 0.166 45.315 45.100 0.081 0.000 0.824 81 G HN 0.167 nan 8.290 nan 0.000 0.504 82 V N -0.026 119.937 119.914 0.081 0.000 2.555 82 V HA 0.215 4.335 4.120 -0.001 0.000 0.286 82 V C 1.546 177.676 176.094 0.060 0.000 1.044 82 V CA 0.748 63.088 62.300 0.067 0.000 1.026 82 V CB 1.470 33.309 31.823 0.026 0.000 0.981 82 V HN 0.453 nan 8.190 nan 0.000 0.480 83 K N 3.436 123.873 120.400 0.063 0.000 2.242 83 K HA 0.131 4.450 4.320 -0.001 0.000 0.200 83 K C 0.348 176.984 176.600 0.059 0.000 1.050 83 K CA 0.563 56.886 56.287 0.060 0.000 0.981 83 K CB 0.285 32.818 32.500 0.055 0.000 0.795 83 K HN 0.748 nan 8.250 nan 0.000 0.477 84 K N 0.453 120.887 120.400 0.056 0.000 2.527 84 K HA 0.446 4.766 4.320 -0.001 0.000 0.260 84 K C -1.224 175.408 176.600 0.054 0.000 0.937 84 K CA -0.666 55.654 56.287 0.056 0.000 0.826 84 K CB 1.897 34.424 32.500 0.045 0.000 1.359 84 K HN -0.158 nan 8.250 nan 0.000 0.434 85 I N 3.120 123.728 120.570 0.063 0.000 2.545 85 I HA 0.438 4.608 4.170 -0.001 0.000 0.292 85 I C -0.727 175.429 176.117 0.065 0.000 1.040 85 I CA -1.157 60.179 61.300 0.060 0.000 1.068 85 I CB 1.912 39.950 38.000 0.063 0.000 1.251 85 I HN 0.528 nan 8.210 nan 0.000 0.424 86 I N 5.652 126.250 120.570 0.048 0.000 2.418 86 I HA 0.408 4.578 4.170 -0.001 0.000 0.287 86 I C -0.160 175.982 176.117 0.042 0.000 1.008 86 I CA -0.614 60.709 61.300 0.038 0.000 1.104 86 I CB 1.892 39.892 38.000 0.000 0.000 1.264 86 I HN 0.541 nan 8.210 nan 0.000 0.438 87 R N 6.616 127.145 120.500 0.048 0.000 2.265 87 R HA 0.626 4.966 4.340 -0.001 0.000 0.319 87 R C -1.183 175.151 176.300 0.057 0.000 1.006 87 R CA -0.460 55.689 56.100 0.081 0.000 0.880 87 R CB 1.369 31.696 30.300 0.045 0.000 1.077 87 R HN 0.523 nan 8.270 nan 0.000 0.454 88 V N 1.981 121.934 119.914 0.065 0.000 2.350 88 V HA 0.887 5.006 4.120 -0.001 0.000 0.285 88 V C 0.050 176.207 176.094 0.106 0.000 1.014 88 V CA -0.199 62.114 62.300 0.022 0.000 0.831 88 V CB 0.940 32.711 31.823 -0.086 0.000 1.000 88 V HN 0.937 nan 8.190 nan 0.000 0.433 89 G N 3.154 112.017 108.800 0.105 0.000 2.846 89 G HA2 0.751 4.711 3.960 -0.001 0.000 0.299 89 G HA3 0.751 4.711 3.960 -0.001 0.000 0.299 89 G C -0.999 173.972 174.900 0.119 0.000 1.242 89 G CA -0.464 44.722 45.100 0.142 0.000 0.800 89 G HN 0.798 nan 8.290 nan 0.000 0.538 90 S N -1.607 114.152 115.700 0.097 0.000 2.599 90 S HA 0.743 5.212 4.470 -0.001 0.000 0.294 90 S C -0.541 174.088 174.600 0.049 0.000 1.094 90 S CA -0.340 57.902 58.200 0.069 0.000 0.931 90 S CB 1.312 64.549 63.200 0.062 0.000 1.093 90 S HN 1.567 nan 8.310 nan 0.000 0.488 91 C N -0.495 118.817 119.300 0.020 0.000 3.086 91 C HA 0.958 5.417 4.460 -0.001 0.000 0.311 91 C C 0.312 175.273 174.990 -0.048 0.000 1.260 91 C CA -0.860 58.158 59.018 0.000 0.000 1.426 91 C CB 0.524 28.264 27.740 0.001 0.000 1.826 91 C HN 0.964 nan 8.230 nan 0.000 0.474 92 G N 0.908 109.661 108.800 -0.079 0.000 2.356 92 G HA2 0.698 4.658 3.960 -0.001 0.000 0.298 92 G HA3 0.698 4.658 3.960 -0.001 0.000 0.298 92 G C -0.138 174.638 174.900 -0.207 0.000 1.145 92 G CA 0.092 45.105 45.100 -0.146 0.000 0.850 92 G HN 1.679 nan 8.290 nan 0.000 0.487 93 A N 1.675 124.294 122.820 -0.334 0.000 2.306 93 A HA 0.632 4.951 4.320 -0.001 0.000 0.314 93 A C 0.759 178.117 177.584 -0.376 0.000 1.164 93 A CA -0.530 51.258 52.037 -0.416 0.000 0.822 93 A CB 1.928 20.554 19.000 -0.624 0.000 1.130 93 A HN 1.175 nan 8.150 nan 0.000 0.496 94 V N 2.454 122.241 119.914 -0.212 0.000 3.048 94 V HA 0.181 4.300 4.120 -0.001 0.000 0.241 94 V C 0.233 176.321 176.094 -0.011 0.000 1.129 94 V CA 0.410 62.651 62.300 -0.100 0.000 1.128 94 V CB -0.225 31.544 31.823 -0.090 0.000 0.849 94 V HN 0.692 nan 8.190 nan 0.000 0.475 95 L N 2.020 123.203 121.223 -0.067 0.000 2.499 95 L HA 0.227 4.567 4.340 -0.001 0.000 0.273 95 L C -1.318 175.557 176.870 0.008 0.000 1.195 95 L CA -0.976 53.812 54.840 -0.087 0.000 0.882 95 L CB 0.270 42.150 42.059 -0.297 0.000 1.133 95 L HN 0.113 nan 8.230 nan 0.000 0.483 96 P HA -0.157 nan 4.420 nan 0.000 0.216 96 P C 1.295 178.643 177.300 0.079 0.000 1.153 96 P CA 1.504 64.639 63.100 0.058 0.000 0.848 96 P CB 0.049 31.768 31.700 0.031 0.000 0.787 97 H N -2.358 116.752 119.070 0.066 0.000 2.545 97 H HA 0.071 4.626 4.556 -0.001 0.000 0.282 97 H C 0.134 175.507 175.328 0.075 0.000 1.020 97 H CA 0.071 56.151 56.048 0.054 0.000 1.243 97 H CB -1.277 28.503 29.762 0.031 0.000 1.377 97 H HN -0.128 nan 8.280 nan 0.000 0.581 98 V N 3.293 123.067 119.914 -0.234 0.000 2.405 98 V HA 0.088 4.207 4.120 -0.001 0.000 0.264 98 V C 0.130 176.252 176.094 0.047 0.000 1.048 98 V CA -0.507 61.709 62.300 -0.140 0.000 0.966 98 V CB 0.466 32.136 31.823 -0.254 0.000 1.015 98 V HN 0.321 nan 8.190 nan 0.000 0.477 99 K N 3.869 124.311 120.400 0.069 0.000 2.090 99 K HA 0.514 4.834 4.320 -0.001 0.000 0.249 99 K C -0.336 176.298 176.600 0.057 0.000 0.995 99 K CA -0.986 55.367 56.287 0.110 0.000 0.914 99 K CB 1.485 34.035 32.500 0.083 0.000 1.057 99 K HN 0.283 nan 8.250 nan 0.000 0.462 100 L N 1.661 122.934 121.223 0.085 0.000 2.483 100 L HA 0.011 4.350 4.340 -0.001 0.000 0.275 100 L C 1.033 177.923 176.870 0.034 0.000 1.220 100 L CA 1.008 55.877 54.840 0.049 0.000 0.833 100 L CB -0.123 41.978 42.059 0.070 0.000 1.102 100 L HN 0.630 nan 8.230 nan 0.000 0.490 101 R N -0.980 119.534 120.500 0.024 0.000 3.922 101 R HA -0.186 4.153 4.340 -0.001 0.000 0.447 101 R C -0.468 175.845 176.300 0.022 0.000 1.035 101 R CA 0.937 57.054 56.100 0.028 0.000 1.289 101 R CB -1.693 28.627 30.300 0.033 0.000 1.906 101 R HN 0.605 nan 8.270 nan 0.000 0.540 102 D N 0.128 120.537 120.400 0.014 0.000 2.339 102 D HA 0.295 4.934 4.640 -0.001 0.000 0.245 102 D C -0.091 176.212 176.300 0.005 0.000 1.115 102 D CA -0.127 53.880 54.000 0.012 0.000 0.917 102 D CB 1.117 41.923 40.800 0.010 0.000 1.192 102 D HN -0.130 nan 8.370 nan 0.000 0.428 103 V N 2.382 122.299 119.914 0.005 0.000 2.370 103 V HA 0.265 4.385 4.120 -0.001 0.000 0.279 103 V C 0.095 176.191 176.094 0.003 0.000 1.029 103 V CA -0.636 61.664 62.300 -0.001 0.000 0.870 103 V CB 1.566 33.384 31.823 -0.008 0.000 0.984 103 V HN 0.217 nan 8.190 nan 0.000 0.451 104 V N 6.767 126.683 119.914 0.004 0.000 2.435 104 V HA 0.515 4.634 4.120 -0.001 0.000 0.290 104 V C -0.119 175.987 176.094 0.020 0.000 1.030 104 V CA -0.474 61.834 62.300 0.012 0.000 0.881 104 V CB 1.906 33.734 31.823 0.008 0.000 0.983 104 V HN 0.660 nan 8.190 nan 0.000 0.445 105 I N 3.524 124.111 120.570 0.028 0.000 2.362 105 I HA 0.424 4.593 4.170 -0.001 0.000 0.289 105 I C 0.943 177.098 176.117 0.064 0.000 0.994 105 I CA -0.399 60.924 61.300 0.038 0.000 1.158 105 I CB 1.715 39.727 38.000 0.020 0.000 1.315 105 I HN 0.745 nan 8.210 nan 0.000 0.451 106 G N 6.060 114.922 108.800 0.103 0.000 2.605 106 G HA2 0.155 4.114 3.960 -0.001 0.000 0.301 106 G HA3 0.155 4.114 3.960 -0.001 0.000 0.301 106 G C 0.692 175.686 174.900 0.157 0.000 0.881 106 G CA -0.348 44.846 45.100 0.157 0.000 1.553 106 G HN 0.781 nan 8.290 nan 0.000 0.483 107 M N 2.731 122.376 119.600 0.076 0.000 2.254 107 M HA 0.164 4.644 4.480 -0.001 0.000 0.265 107 M C 1.089 177.366 176.300 -0.037 0.000 1.066 107 M CA 1.399 56.705 55.300 0.009 0.000 1.123 107 M CB 0.251 32.866 32.600 0.025 0.000 1.388 107 M HN 0.449 nan 8.290 nan 0.000 0.425 108 G N -0.448 108.378 108.800 0.043 0.000 2.642 108 G HA2 0.706 4.666 3.960 -0.001 0.000 0.293 108 G HA3 0.706 4.666 3.960 -0.001 0.000 0.293 108 G C -2.025 172.966 174.900 0.150 0.000 1.341 108 G CA -0.392 44.732 45.100 0.041 0.000 0.916 108 G HN 0.331 nan 8.290 nan 0.000 0.474 109 A N -0.149 122.759 122.820 0.147 0.000 2.446 109 A HA 0.577 4.896 4.320 -0.001 0.000 0.282 109 A C -0.094 177.483 177.584 -0.011 0.000 1.102 109 A CA -0.531 51.566 52.037 0.100 0.000 0.737 109 A CB 0.216 19.293 19.000 0.129 0.000 1.212 109 A HN 0.976 nan 8.150 nan 0.000 0.434 110 C N 0.843 120.108 119.300 -0.059 0.000 2.580 110 C HA 0.868 5.328 4.460 -0.001 0.000 0.371 110 C C 1.115 175.812 174.990 -0.489 0.000 1.308 110 C CA 0.026 58.948 59.018 -0.160 0.000 2.428 110 C CB 0.956 28.690 27.740 -0.010 0.000 2.529 110 C HN 0.931 nan 8.230 nan 0.000 0.657 111 T N -0.712 113.506 114.554 -0.561 0.000 2.853 111 T HA 0.230 4.580 4.350 -0.001 0.000 0.311 111 T C 0.048 174.457 174.700 -0.485 0.000 1.307 111 T CA -0.323 61.346 62.100 -0.719 0.000 1.019 111 T CB 1.542 70.215 68.868 -0.325 0.000 1.264 111 T HN 0.695 nan 8.240 nan 0.000 0.497 112 D N 0.919 121.111 120.400 -0.346 0.000 2.271 112 D HA 0.188 4.828 4.640 -0.001 0.000 0.206 112 D C 1.087 177.387 176.300 -0.000 0.000 0.967 112 D CA 0.549 54.562 54.000 0.023 0.000 0.867 112 D CB 0.333 41.243 40.800 0.184 0.000 0.960 112 D HN 0.424 nan 8.370 nan 0.000 0.509 113 S N -0.129 115.542 115.700 -0.049 0.000 2.587 113 S HA 0.032 4.501 4.470 -0.001 0.000 0.260 113 S C 0.967 175.559 174.600 -0.014 0.000 1.353 113 S CA 0.030 58.215 58.200 -0.024 0.000 0.995 113 S CB 0.944 64.121 63.200 -0.040 0.000 0.912 113 S HN -0.009 nan 8.310 nan 0.000 0.568 114 K N 1.040 121.436 120.400 -0.006 0.000 2.374 114 K HA 0.150 4.469 4.320 -0.001 0.000 0.202 114 K C 1.560 178.155 176.600 -0.009 0.000 1.040 114 K CA 0.446 56.732 56.287 -0.002 0.000 1.085 114 K CB 0.025 32.526 32.500 0.002 0.000 0.873 114 K HN 0.598 nan 8.250 nan 0.000 0.539 115 V N -1.390 118.513 119.914 -0.018 0.000 2.332 115 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 115 V C 1.592 177.661 176.094 -0.043 0.000 1.055 115 V CA 1.966 64.248 62.300 -0.030 0.000 1.038 115 V CB -0.808 30.993 31.823 -0.035 0.000 0.651 115 V HN 0.338 nan 8.190 nan 0.000 0.450 116 N N 0.105 118.785 118.700 -0.033 0.000 2.188 116 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 116 N C 2.138 177.659 175.510 0.018 0.000 1.018 116 N CA 1.336 54.359 53.050 -0.046 0.000 0.858 116 N CB -0.111 38.401 38.487 0.042 0.000 0.989 116 N HN 0.507 nan 8.380 nan 0.000 0.426 117 R N 0.652 121.177 120.500 0.042 0.000 2.081 117 R HA -0.058 4.282 4.340 -0.001 0.000 0.235 117 R C 2.163 178.475 176.300 0.019 0.000 1.131 117 R CA 0.914 57.048 56.100 0.056 0.000 0.960 117 R CB -0.290 30.028 30.300 0.030 0.000 0.856 117 R HN 0.298 nan 8.270 nan 0.000 0.436 118 I N 0.461 121.027 120.570 -0.006 0.000 2.208 118 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 118 I C 2.350 178.452 176.117 -0.025 0.000 1.097 118 I CA 1.497 62.783 61.300 -0.022 0.000 1.363 118 I CB -0.221 37.763 38.000 -0.026 0.000 1.051 118 I HN 0.152 nan 8.210 nan 0.000 0.413 119 R N -0.463 120.018 120.500 -0.031 0.000 2.127 119 R HA -0.033 4.307 4.340 -0.001 0.000 0.217 119 R C 0.850 177.194 176.300 0.073 0.000 1.074 119 R CA 0.793 56.867 56.100 -0.043 0.000 0.991 119 R CB 0.033 30.239 30.300 -0.157 0.000 0.895 119 R HN 0.153 nan 8.270 nan 0.000 0.450 120 F N 1.766 121.653 119.950 -0.105 0.000 2.983 120 F HA 0.261 4.787 4.527 -0.002 0.000 0.307 120 F C -0.164 175.621 175.800 -0.026 0.000 1.218 120 F CA -0.917 57.070 58.000 -0.021 0.000 1.323 120 F CB -0.220 38.827 39.000 0.078 0.000 0.989 120 F HN -0.184 nan 8.300 nan 0.000 0.509 121 K N 1.331 121.672 120.400 -0.100 0.000 3.078 121 K HA -0.323 3.996 4.320 -0.001 0.000 0.261 121 K C 0.279 176.616 176.600 -0.438 0.000 0.947 121 K CA 1.225 57.365 56.287 -0.245 0.000 0.702 121 K CB -1.203 31.138 32.500 -0.265 0.000 1.318 121 K HN 0.595 nan 8.250 nan 0.000 0.473 122 D N -1.241 119.031 120.400 -0.214 0.000 2.945 122 D HA -0.189 4.451 4.640 -0.001 0.000 0.225 122 D C -0.263 175.935 176.300 -0.171 0.000 1.158 122 D CA 1.371 55.265 54.000 -0.177 0.000 0.805 122 D CB -0.277 40.411 40.800 -0.187 0.000 1.098 122 D HN 0.516 nan 8.370 nan 0.000 0.426 123 H N -0.316 118.834 119.070 0.134 0.000 2.649 123 H HA 0.468 5.024 4.556 0.000 0.000 0.337 123 H C -0.133 175.383 175.328 0.313 0.000 1.282 123 H CA -0.567 55.593 56.048 0.186 0.000 1.333 123 H CB 0.537 30.378 29.762 0.131 0.000 1.787 123 H HN -0.037 nan 8.280 nan 0.000 0.632 124 D N 0.997 121.651 120.400 0.423 0.000 2.365 124 D HA 0.097 4.736 4.640 -0.001 0.000 0.237 124 D C -0.516 175.919 176.300 0.224 0.000 1.190 124 D CA -0.040 54.115 54.000 0.258 0.000 0.867 124 D CB -0.194 40.683 40.800 0.129 0.000 1.050 124 D HN 0.170 nan 8.370 nan 0.000 0.491 125 F N 2.287 122.185 119.950 -0.086 0.000 2.405 125 F HA 0.493 5.020 4.527 -0.001 0.000 0.355 125 F C 0.005 175.652 175.800 -0.256 0.000 1.121 125 F CA -1.363 56.342 58.000 -0.493 0.000 1.112 125 F CB 0.891 39.512 39.000 -0.632 0.000 1.126 125 F HN 0.329 nan 8.300 nan 0.000 0.481 126 A N 6.106 128.393 122.820 -0.888 0.000 2.544 126 A HA 0.567 4.886 4.320 -0.001 0.000 0.301 126 A C 0.205 177.292 177.584 -0.828 0.000 1.368 126 A CA -0.089 51.574 52.037 -0.623 0.000 1.045 126 A CB -0.985 17.744 19.000 -0.450 0.000 1.129 126 A HN 1.114 nan 8.150 nan 0.000 0.540 127 A N 4.056 126.660 122.820 -0.360 0.000 2.475 127 A HA 0.499 4.818 4.320 -0.001 0.000 0.293 127 A C 0.375 177.914 177.584 -0.076 0.000 1.252 127 A CA -0.104 51.907 52.037 -0.043 0.000 0.920 127 A CB -0.885 18.251 19.000 0.227 0.000 1.125 127 A HN 1.194 nan 8.150 nan 0.000 0.528 128 I N -0.854 119.559 120.570 -0.262 0.000 3.067 128 I HA 0.924 5.094 4.170 -0.001 0.000 0.312 128 I C 0.237 175.880 176.117 -0.790 0.000 1.073 128 I CA -1.239 59.818 61.300 -0.406 0.000 1.016 128 I CB 2.120 39.947 38.000 -0.289 0.000 1.227 128 I HN 0.462 nan 8.210 nan 0.000 0.456 129 A N 1.480 123.822 122.820 -0.796 0.000 2.247 129 A HA 0.440 4.759 4.320 -0.001 0.000 0.313 129 A C -0.896 176.522 177.584 -0.276 0.000 1.109 129 A CA -0.388 51.198 52.037 -0.752 0.000 0.890 129 A CB 0.584 19.264 19.000 -0.534 0.000 1.239 129 A HN 0.849 nan 8.150 nan 0.000 0.506 130 D N -0.686 119.624 120.400 -0.150 0.000 2.325 130 D HA 0.242 4.881 4.640 -0.001 0.000 0.251 130 D C 0.738 177.032 176.300 -0.010 0.000 1.196 130 D CA -0.239 53.737 54.000 -0.040 0.000 0.866 130 D CB 0.094 40.885 40.800 -0.015 0.000 1.101 130 D HN 0.360 nan 8.370 nan 0.000 0.476 131 F N 4.069 123.974 119.950 -0.075 0.000 2.063 131 F HA -0.270 4.257 4.527 0.000 0.000 0.298 131 F C 1.620 177.399 175.800 -0.035 0.000 1.109 131 F CA 1.828 59.794 58.000 -0.056 0.000 1.212 131 F CB -0.132 38.839 39.000 -0.048 0.000 0.973 131 F HN 0.452 nan 8.300 nan 0.000 0.480 132 D N 0.302 120.535 120.400 -0.278 0.000 2.116 132 D HA -0.254 4.385 4.640 -0.001 0.000 0.193 132 D C 2.393 178.521 176.300 -0.287 0.000 0.998 132 D CA 2.111 55.902 54.000 -0.348 0.000 0.836 132 D CB -0.383 40.365 40.800 -0.087 0.000 0.951 132 D HN 0.400 nan 8.370 nan 0.000 0.449 133 M N 0.345 119.847 119.600 -0.163 0.000 2.213 133 M HA -0.146 4.333 4.480 -0.001 0.000 0.263 133 M C 2.355 178.571 176.300 -0.140 0.000 1.062 133 M CA 0.788 56.021 55.300 -0.113 0.000 1.105 133 M CB 0.017 32.587 32.600 -0.050 0.000 1.385 133 M HN -0.091 nan 8.290 nan 0.000 0.417 134 V N 0.772 120.574 119.914 -0.188 0.000 2.270 134 V HA -0.278 3.841 4.120 -0.001 0.000 0.245 134 V C 2.300 178.270 176.094 -0.206 0.000 1.043 134 V CA 2.353 64.557 62.300 -0.160 0.000 1.014 134 V CB -0.970 30.780 31.823 -0.123 0.000 0.645 134 V HN 0.548 nan 8.190 nan 0.000 0.447 135 R N 1.034 121.303 120.500 -0.385 0.000 2.152 135 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 135 R C 1.845 178.029 176.300 -0.193 0.000 1.117 135 R CA 1.926 57.835 56.100 -0.318 0.000 0.981 135 R CB -0.675 29.320 30.300 -0.507 0.000 0.870 135 R HN 0.446 nan 8.270 nan 0.000 0.451 136 N N 1.271 119.860 118.700 -0.185 0.000 2.142 136 N HA -0.082 4.657 4.740 -0.001 0.000 0.186 136 N C 1.733 177.195 175.510 -0.081 0.000 1.023 136 N CA 1.768 54.751 53.050 -0.111 0.000 0.852 136 N CB -0.401 38.029 38.487 -0.095 0.000 0.998 136 N HN 0.435 nan 8.380 nan 0.000 0.424 137 A N 0.572 123.341 122.820 -0.085 0.000 1.898 137 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 137 A C 2.413 179.966 177.584 -0.053 0.000 1.181 137 A CA 1.284 53.282 52.037 -0.064 0.000 0.620 137 A CB -0.956 18.008 19.000 -0.059 0.000 0.819 137 A HN 0.145 nan 8.150 nan 0.000 0.442 138 V N 0.489 120.370 119.914 -0.056 0.000 2.407 138 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 138 V C 1.901 177.977 176.094 -0.030 0.000 1.055 138 V CA 2.842 65.121 62.300 -0.036 0.000 1.049 138 V CB -0.676 31.129 31.823 -0.031 0.000 0.662 138 V HN 0.557 nan 8.190 nan 0.000 0.455 139 D N 0.509 120.885 120.400 -0.040 0.000 2.117 139 D HA -0.058 4.581 4.640 -0.001 0.000 0.198 139 D C 2.239 178.526 176.300 -0.021 0.000 0.982 139 D CA 1.647 55.631 54.000 -0.028 0.000 0.828 139 D CB -0.488 40.292 40.800 -0.034 0.000 0.967 139 D HN 0.541 nan 8.370 nan 0.000 0.464 140 A N 0.997 123.801 122.820 -0.027 0.000 1.933 140 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 140 A C 2.280 179.853 177.584 -0.018 0.000 1.175 140 A CA 2.226 54.251 52.037 -0.020 0.000 0.628 140 A CB -0.654 18.328 19.000 -0.030 0.000 0.814 140 A HN 0.238 nan 8.150 nan 0.000 0.444 141 A N 0.862 123.668 122.820 -0.023 0.000 1.898 141 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 141 A C 2.120 179.700 177.584 -0.007 0.000 1.181 141 A CA 1.900 53.927 52.037 -0.018 0.000 0.620 141 A CB -0.499 18.489 19.000 -0.020 0.000 0.819 141 A HN 0.718 nan 8.150 nan 0.000 0.442 142 K N -0.131 120.265 120.400 -0.006 0.000 2.057 142 K HA -0.007 4.312 4.320 -0.001 0.000 0.207 142 K C 1.987 178.588 176.600 0.002 0.000 1.049 142 K CA 1.538 57.824 56.287 -0.000 0.000 0.931 142 K CB -0.551 31.949 32.500 -0.001 0.000 0.714 142 K HN 0.231 nan 8.250 nan 0.000 0.440 143 A N 1.689 124.510 122.820 0.001 0.000 1.972 143 A HA -0.028 4.291 4.320 -0.001 0.000 0.219 143 A C 2.111 179.700 177.584 0.009 0.000 1.169 143 A CA 1.116 53.157 52.037 0.005 0.000 0.635 143 A CB -0.519 18.485 19.000 0.006 0.000 0.810 143 A HN 0.349 nan 8.150 nan 0.000 0.446 144 L N -1.401 119.826 121.223 0.007 0.000 2.599 144 L HA 0.172 4.511 4.340 -0.001 0.000 0.230 144 L C 1.651 178.528 176.870 0.012 0.000 1.141 144 L CA 0.535 55.382 54.840 0.011 0.000 0.877 144 L CB -0.156 41.908 42.059 0.007 0.000 1.009 144 L HN 0.591 nan 8.230 nan 0.000 0.447 145 G N 0.748 109.554 108.800 0.010 0.000 2.141 145 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.242 145 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.242 145 G C 0.138 175.044 174.900 0.011 0.000 0.982 145 G CA -0.255 44.852 45.100 0.011 0.000 0.662 145 G HN 0.279 nan 8.290 nan 0.000 0.527 146 I N 1.231 121.806 120.570 0.008 0.000 2.354 146 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 146 I C -0.870 175.252 176.117 0.008 0.000 0.989 146 I CA -0.805 60.500 61.300 0.008 0.000 1.188 146 I CB 1.500 39.502 38.000 0.003 0.000 1.342 146 I HN -0.127 nan 8.210 nan 0.000 0.457 147 D N 6.718 127.126 120.400 0.013 0.000 2.456 147 D HA 0.367 5.006 4.640 -0.001 0.000 0.219 147 D C 0.194 176.504 176.300 0.017 0.000 1.126 147 D CA -0.001 54.008 54.000 0.015 0.000 0.890 147 D CB 1.441 42.252 40.800 0.019 0.000 1.025 147 D HN 0.542 nan 8.370 nan 0.000 0.511 148 A N 3.473 126.300 122.820 0.012 0.000 2.386 148 A HA 0.423 4.742 4.320 -0.001 0.000 0.248 148 A C 0.439 178.037 177.584 0.023 0.000 1.082 148 A CA -0.410 51.635 52.037 0.012 0.000 0.789 148 A CB 0.582 19.583 19.000 0.002 0.000 1.025 148 A HN 0.443 nan 8.150 nan 0.000 0.490 149 R N 0.683 121.200 120.500 0.028 0.000 2.338 149 R HA 0.507 4.847 4.340 -0.001 0.000 0.317 149 R C -1.472 174.851 176.300 0.039 0.000 0.968 149 R CA -0.610 55.515 56.100 0.042 0.000 0.849 149 R CB 1.559 31.890 30.300 0.052 0.000 1.128 149 R HN 0.392 nan 8.270 nan 0.000 0.448 150 V N 2.450 122.391 119.914 0.044 0.000 2.370 150 V HA 0.752 4.871 4.120 -0.001 0.000 0.283 150 V C 0.571 176.697 176.094 0.054 0.000 1.023 150 V CA -0.307 62.020 62.300 0.045 0.000 0.857 150 V CB 1.161 33.009 31.823 0.041 0.000 0.985 150 V HN 1.086 nan 8.190 nan 0.000 0.443 151 G N 4.039 112.873 108.800 0.057 0.000 2.562 151 G HA2 0.247 4.206 3.960 -0.001 0.000 0.190 151 G HA3 0.247 4.206 3.960 -0.001 0.000 0.190 151 G C -1.409 173.532 174.900 0.070 0.000 1.196 151 G CA -0.589 44.549 45.100 0.063 0.000 0.986 151 G HN 0.457 nan 8.290 nan 0.000 0.512 152 N N 0.198 118.945 118.700 0.079 0.000 2.473 152 N HA 0.744 5.484 4.740 -0.001 0.000 0.291 152 N C -0.463 175.108 175.510 0.103 0.000 1.083 152 N CA -0.279 52.826 53.050 0.091 0.000 0.951 152 N CB 1.509 40.055 38.487 0.098 0.000 1.164 152 N HN 0.404 nan 8.380 nan 0.000 0.480 153 L N 0.739 122.028 121.223 0.110 0.000 2.286 153 L HA 0.588 4.927 4.340 -0.001 0.000 0.265 153 L C -0.889 176.075 176.870 0.156 0.000 1.012 153 L CA -0.997 53.913 54.840 0.117 0.000 0.818 153 L CB 1.443 43.550 42.059 0.080 0.000 1.337 153 L HN 0.386 nan 8.230 nan 0.000 0.438 154 F N 0.209 120.180 119.950 0.034 0.000 2.496 154 F HA 0.379 4.905 4.527 -0.002 0.000 0.341 154 F C -0.345 175.472 175.800 0.029 0.000 1.134 154 F CA -0.455 57.569 58.000 0.040 0.000 0.968 154 F CB 1.552 40.587 39.000 0.060 0.000 1.205 154 F HN 0.210 nan 8.300 nan 0.000 0.436 155 S N 5.520 121.057 115.700 -0.273 0.000 2.411 155 S HA 0.653 5.123 4.470 -0.001 0.000 0.304 155 S C 0.144 174.666 174.600 -0.131 0.000 1.098 155 S CA -0.483 57.636 58.200 -0.135 0.000 1.068 155 S CB 0.378 63.475 63.200 -0.173 0.000 1.032 155 S HN 0.768 nan 8.310 nan 0.000 0.511 156 A N 2.474 125.415 122.820 0.202 0.000 2.304 156 A HA 0.442 4.762 4.320 -0.001 0.000 0.301 156 A C 0.737 178.420 177.584 0.164 0.000 1.132 156 A CA -0.577 51.653 52.037 0.320 0.000 0.819 156 A CB 0.382 19.626 19.000 0.406 0.000 1.094 156 A HN 0.623 nan 8.150 nan 0.000 0.492 157 D N 0.116 120.604 120.400 0.148 0.000 2.162 157 D HA 0.057 4.696 4.640 -0.001 0.000 0.205 157 D C -0.055 176.323 176.300 0.130 0.000 0.964 157 D CA 1.165 55.228 54.000 0.105 0.000 0.847 157 D CB 0.082 40.930 40.800 0.080 0.000 0.988 157 D HN 0.268 nan 8.370 nan 0.000 0.480 158 L N 1.370 122.679 121.223 0.145 0.000 2.280 158 L HA 0.188 4.527 4.340 -0.001 0.000 0.287 158 L C 0.743 177.706 176.870 0.155 0.000 1.023 158 L CA -0.391 54.543 54.840 0.156 0.000 0.819 158 L CB 0.785 42.922 42.059 0.130 0.000 1.212 158 L HN -0.081 nan 8.230 nan 0.000 0.420 159 F N 3.994 123.934 119.950 -0.017 0.000 2.186 159 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 159 F C 0.501 176.127 175.800 -0.290 0.000 1.090 159 F CA 1.144 59.033 58.000 -0.185 0.000 1.307 159 F CB 0.197 38.998 39.000 -0.332 0.000 1.019 159 F HN 0.371 nan 8.300 nan 0.000 0.489 160 Y N 0.887 121.343 120.300 0.261 0.000 2.958 160 Y HA 0.306 4.855 4.550 -0.001 0.000 0.336 160 Y C 0.351 176.300 175.900 0.082 0.000 1.160 160 Y CA -0.786 57.405 58.100 0.151 0.000 1.292 160 Y CB 0.173 38.750 38.460 0.194 0.000 1.306 160 Y HN -0.204 nan 8.280 nan 0.000 0.547 161 S N 3.564 119.331 115.700 0.112 0.000 2.545 161 S HA 0.244 4.713 4.470 -0.001 0.000 0.275 161 S C -0.831 173.775 174.600 0.010 0.000 1.299 161 S CA -1.269 56.955 58.200 0.039 0.000 1.048 161 S CB 0.767 63.934 63.200 -0.056 0.000 0.938 161 S HN 0.508 nan 8.310 nan 0.000 0.496 162 P HA 0.053 nan 4.420 nan 0.000 0.227 162 P C -0.202 177.063 177.300 -0.059 0.000 1.161 162 P CA 0.434 63.531 63.100 -0.006 0.000 0.788 162 P CB -0.050 31.654 31.700 0.008 0.000 0.822 163 D N 0.595 120.929 120.400 -0.109 0.000 2.453 163 D HA 0.248 4.888 4.640 -0.001 0.000 0.223 163 D C 1.506 177.614 176.300 -0.319 0.000 1.183 163 D CA -0.211 53.691 54.000 -0.164 0.000 0.933 163 D CB 0.015 40.729 40.800 -0.143 0.000 1.038 163 D HN 0.003 nan 8.370 nan 0.000 0.513 164 G N 2.762 111.406 108.800 -0.261 0.000 2.484 164 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 164 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 164 G C 1.171 175.853 174.900 -0.365 0.000 1.130 164 G CA 0.122 45.008 45.100 -0.356 0.000 0.784 164 G HN 0.556 nan 8.290 nan 0.000 0.543 165 E N -0.205 119.857 120.200 -0.230 0.000 2.153 165 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 165 E C 2.331 178.826 176.600 -0.174 0.000 0.988 165 E CA 0.512 56.827 56.400 -0.142 0.000 0.811 165 E CB -0.119 29.530 29.700 -0.084 0.000 0.746 165 E HN 0.191 nan 8.360 nan 0.000 0.466 166 M N 0.215 119.631 119.600 -0.307 0.000 2.192 166 M HA -0.181 4.298 4.480 -0.001 0.000 0.259 166 M C 1.707 177.896 176.300 -0.185 0.000 1.071 166 M CA 1.244 56.374 55.300 -0.283 0.000 1.082 166 M CB -0.883 31.472 32.600 -0.409 0.000 1.373 166 M HN 0.187 nan 8.290 nan 0.000 0.408 167 F N 0.640 120.509 119.950 -0.135 0.000 2.202 167 F HA -0.208 4.319 4.527 -0.001 0.000 0.301 167 F C 2.261 178.019 175.800 -0.070 0.000 1.082 167 F CA 0.830 58.756 58.000 -0.123 0.000 1.313 167 F CB -1.268 37.672 39.000 -0.100 0.000 1.024 167 F HN 0.262 nan 8.300 nan 0.000 0.495 168 D N -0.213 120.258 120.400 0.118 0.000 2.194 168 D HA -0.065 4.574 4.640 -0.001 0.000 0.204 168 D C 2.504 178.846 176.300 0.069 0.000 0.964 168 D CA 0.950 54.993 54.000 0.072 0.000 0.846 168 D CB -0.167 40.660 40.800 0.044 0.000 0.962 168 D HN 0.140 nan 8.370 nan 0.000 0.490 169 V N 1.374 121.338 119.914 0.083 0.000 2.358 169 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 169 V C 2.564 178.805 176.094 0.244 0.000 1.047 169 V CA 1.206 63.609 62.300 0.172 0.000 1.035 169 V CB -0.427 31.483 31.823 0.144 0.000 0.658 169 V HN 0.165 nan 8.190 nan 0.000 0.452 170 M N -0.246 119.439 119.600 0.142 0.000 2.117 170 M HA -0.219 4.260 4.480 -0.001 0.000 0.262 170 M C 2.309 178.688 176.300 0.131 0.000 1.065 170 M CA 2.111 57.498 55.300 0.146 0.000 1.114 170 M CB -0.547 32.086 32.600 0.055 0.000 1.361 170 M HN 0.403 nan 8.290 nan 0.000 0.408 171 E N 0.940 121.189 120.200 0.081 0.000 2.085 171 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 171 E C 2.014 178.618 176.600 0.006 0.000 0.994 171 E CA 1.444 57.868 56.400 0.041 0.000 0.801 171 E CB 0.017 29.735 29.700 0.030 0.000 0.743 171 E HN 0.360 nan 8.360 nan 0.000 0.453 172 K N -0.587 119.790 120.400 -0.039 0.000 2.097 172 K HA -0.165 4.155 4.320 -0.001 0.000 0.206 172 K C 1.073 177.439 176.600 -0.389 0.000 1.049 172 K CA 1.341 57.492 56.287 -0.228 0.000 0.933 172 K CB -0.063 32.240 32.500 -0.328 0.000 0.717 172 K HN 0.214 nan 8.250 nan 0.000 0.442 173 Y N -0.132 120.198 120.300 0.049 0.000 2.470 173 Y HA 0.223 4.772 4.550 -0.002 0.000 0.284 173 Y C 1.068 177.005 175.900 0.061 0.000 1.188 173 Y CA 0.281 58.414 58.100 0.054 0.000 1.269 173 Y CB 0.659 39.155 38.460 0.060 0.000 1.094 173 Y HN 0.280 nan 8.280 nan 0.000 0.518 174 G N 1.671 110.540 108.800 0.114 0.000 2.198 174 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.260 174 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.260 174 G C 0.351 175.317 174.900 0.109 0.000 1.025 174 G CA 0.334 45.498 45.100 0.107 0.000 0.769 174 G HN 0.607 nan 8.290 nan 0.000 0.507 175 I N -1.980 118.664 120.570 0.122 0.000 2.648 175 I HA 0.412 4.582 4.170 -0.001 0.000 0.284 175 I C 1.614 177.763 176.117 0.054 0.000 1.153 175 I CA -0.673 60.696 61.300 0.114 0.000 1.426 175 I CB 0.511 38.610 38.000 0.165 0.000 1.381 175 I HN -0.002 nan 8.210 nan 0.000 0.571 176 L N 5.684 126.935 121.223 0.045 0.000 2.109 176 L HA 0.280 4.619 4.340 -0.001 0.000 0.207 176 L C 1.257 178.109 176.870 -0.031 0.000 1.086 176 L CA 0.904 55.743 54.840 -0.002 0.000 0.760 176 L CB -0.658 41.412 42.059 0.018 0.000 0.910 176 L HN 0.961 nan 8.230 nan 0.000 0.437 177 G N -1.364 107.441 108.800 0.009 0.000 2.673 177 G HA2 0.503 4.463 3.960 -0.001 0.000 0.292 177 G HA3 0.503 4.463 3.960 -0.001 0.000 0.292 177 G C -1.912 173.017 174.900 0.049 0.000 1.450 177 G CA -0.408 44.686 45.100 -0.011 0.000 0.837 177 G HN -0.286 nan 8.290 nan 0.000 0.505 178 V N 0.970 120.897 119.914 0.022 0.000 2.513 178 V HA 0.782 4.901 4.120 -0.001 0.000 0.299 178 V C -0.002 176.138 176.094 0.076 0.000 1.035 178 V CA -0.351 62.003 62.300 0.090 0.000 0.889 178 V CB 1.150 32.985 31.823 0.021 0.000 0.988 178 V HN 1.148 nan 8.190 nan 0.000 0.440 179 E N 3.856 124.131 120.200 0.125 0.000 2.343 179 E HA 0.553 4.902 4.350 -0.001 0.000 0.257 179 E C -0.578 176.091 176.600 0.114 0.000 1.079 179 E CA -0.784 55.676 56.400 0.101 0.000 0.891 179 E CB 1.328 31.067 29.700 0.065 0.000 1.732 179 E HN 0.305 nan 8.360 nan 0.000 0.465 180 M N 0.257 119.908 119.600 0.086 0.000 2.347 180 M HA 0.269 4.749 4.480 -0.001 0.000 0.324 180 M C 0.140 176.434 176.300 -0.010 0.000 1.028 180 M CA 0.002 55.342 55.300 0.068 0.000 0.988 180 M CB 0.800 33.467 32.600 0.112 0.000 1.528 180 M HN 0.654 nan 8.290 nan 0.000 0.550 181 E N -0.697 119.459 120.200 -0.074 0.000 2.703 181 E HA 0.276 4.625 4.350 -0.001 0.000 0.214 181 E C 1.110 177.557 176.600 -0.255 0.000 0.944 181 E CA 0.563 56.863 56.400 -0.167 0.000 1.299 181 E CB -0.228 29.322 29.700 -0.249 0.000 1.189 181 E HN 0.179 nan 8.360 nan 0.000 0.597 182 A N 2.254 124.909 122.820 -0.276 0.000 1.873 182 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 182 A C 2.493 179.735 177.584 -0.569 0.000 1.193 182 A CA 2.726 54.456 52.037 -0.511 0.000 0.629 182 A CB -0.910 17.846 19.000 -0.406 0.000 0.826 182 A HN 0.363 nan 8.150 nan 0.000 0.447 183 A N -0.835 121.825 122.820 -0.267 0.000 2.024 183 A HA 0.116 4.435 4.320 -0.001 0.000 0.220 183 A C 2.304 179.849 177.584 -0.065 0.000 1.164 183 A CA 1.964 53.944 52.037 -0.096 0.000 0.643 183 A CB -1.183 17.764 19.000 -0.087 0.000 0.806 183 A HN 0.747 nan 8.150 nan 0.000 0.451 184 G N -0.103 108.621 108.800 -0.126 0.000 2.395 184 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.214 184 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.214 184 G C 1.515 176.375 174.900 -0.066 0.000 1.177 184 G CA 0.928 45.978 45.100 -0.084 0.000 0.794 184 G HN 0.455 nan 8.290 nan 0.000 0.532 185 I N -0.179 120.303 120.570 -0.146 0.000 2.179 185 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 185 I C 2.403 178.568 176.117 0.080 0.000 1.088 185 I CA 0.918 62.166 61.300 -0.086 0.000 1.357 185 I CB -0.291 37.594 38.000 -0.193 0.000 1.051 185 I HN 0.086 nan 8.210 nan 0.000 0.409 186 Y N 1.120 121.436 120.300 0.028 0.000 2.333 186 Y HA -0.131 4.419 4.550 -0.001 0.000 0.290 186 Y C 2.570 178.530 175.900 0.100 0.000 1.144 186 Y CA 0.821 58.961 58.100 0.067 0.000 1.228 186 Y CB -1.614 36.887 38.460 0.068 0.000 0.985 186 Y HN 0.134 nan 8.280 nan 0.000 0.542 187 G N -0.794 108.123 108.800 0.195 0.000 2.394 187 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.215 187 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.215 187 G C 1.816 176.713 174.900 -0.006 0.000 1.165 187 G CA 1.099 46.217 45.100 0.029 0.000 0.784 187 G HN 0.290 nan 8.290 nan 0.000 0.535 188 V N 1.557 121.519 119.914 0.080 0.000 2.379 188 V HA -0.047 4.073 4.120 -0.001 0.000 0.245 188 V C 3.307 179.538 176.094 0.228 0.000 1.044 188 V CA 1.763 64.174 62.300 0.185 0.000 1.036 188 V CB -0.806 31.135 31.823 0.197 0.000 0.664 188 V HN 0.436 nan 8.190 nan 0.000 0.453 189 A N 0.221 123.152 122.820 0.186 0.000 1.940 189 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 189 A C 2.384 180.045 177.584 0.128 0.000 1.176 189 A CA 2.299 54.442 52.037 0.177 0.000 0.631 189 A CB -0.683 18.429 19.000 0.186 0.000 0.814 189 A HN 0.578 nan 8.150 nan 0.000 0.446 190 A N -0.764 122.112 122.820 0.093 0.000 1.897 190 A HA -0.087 4.232 4.320 -0.001 0.000 0.215 190 A C 2.015 179.548 177.584 -0.085 0.000 1.181 190 A CA 1.554 53.619 52.037 0.047 0.000 0.620 190 A CB -0.450 18.625 19.000 0.125 0.000 0.821 190 A HN 0.635 nan 8.150 nan 0.000 0.443 191 E N -1.274 118.793 120.200 -0.221 0.000 2.106 191 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 191 E C 0.259 176.439 176.600 -0.700 0.000 0.984 191 E CA 0.995 57.079 56.400 -0.526 0.000 0.806 191 E CB -0.072 29.166 29.700 -0.768 0.000 0.750 191 E HN 0.629 nan 8.360 nan 0.000 0.458 192 F N -0.407 119.544 119.950 0.002 0.000 2.708 192 F HA 0.357 4.884 4.527 -0.000 0.000 0.300 192 F C 0.973 176.785 175.800 0.020 0.000 1.118 192 F CA 0.151 58.157 58.000 0.009 0.000 1.307 192 F CB 0.989 39.993 39.000 0.006 0.000 0.986 192 F HN 0.018 nan 8.300 nan 0.000 0.522 193 G N 1.343 110.200 108.800 0.095 0.000 2.395 193 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.300 193 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.300 193 G C 0.237 175.197 174.900 0.100 0.000 0.998 193 G CA 0.287 45.438 45.100 0.084 0.000 1.046 193 G HN 0.729 nan 8.290 nan 0.000 0.513 194 A N -0.718 122.173 122.820 0.118 0.000 2.312 194 A HA 0.937 5.256 4.320 -0.001 0.000 0.310 194 A C 0.227 177.865 177.584 0.090 0.000 1.139 194 A CA -0.667 51.432 52.037 0.103 0.000 0.886 194 A CB 1.192 20.262 19.000 0.117 0.000 1.350 194 A HN 0.396 nan 8.150 nan 0.000 0.479 195 K N -0.443 120.004 120.400 0.079 0.000 2.207 195 K HA 0.706 5.026 4.320 -0.001 0.000 0.255 195 K C -0.605 176.048 176.600 0.089 0.000 0.941 195 K CA -0.288 56.039 56.287 0.067 0.000 0.825 195 K CB 2.206 34.733 32.500 0.046 0.000 1.119 195 K HN 0.874 nan 8.250 nan 0.000 0.430 196 A N 2.097 124.982 122.820 0.107 0.000 2.566 196 A HA 0.873 5.193 4.320 -0.001 0.000 0.292 196 A C -1.959 175.755 177.584 0.217 0.000 1.112 196 A CA -0.669 51.481 52.037 0.188 0.000 0.707 196 A CB 1.491 20.679 19.000 0.313 0.000 1.302 196 A HN 0.538 nan 8.150 nan 0.000 0.409 197 L N 0.108 121.499 121.223 0.280 0.000 2.591 197 L HA 0.727 5.066 4.340 -0.001 0.000 0.257 197 L C -0.617 176.380 176.870 0.211 0.000 0.935 197 L CA 0.352 55.351 54.840 0.264 0.000 0.873 197 L CB 2.424 44.539 42.059 0.093 0.000 1.397 197 L HN 1.111 nan 8.230 nan 0.000 0.414 198 T N 2.386 117.071 114.554 0.219 0.000 2.841 198 T HA 0.791 5.141 4.350 -0.001 0.000 0.285 198 T C -0.421 174.319 174.700 0.066 0.000 0.991 198 T CA -0.452 61.692 62.100 0.072 0.000 0.966 198 T CB 0.908 69.743 68.868 -0.054 0.000 0.962 198 T HN 0.502 nan 8.240 nan 0.000 0.438 199 I N 2.114 122.700 120.570 0.028 0.000 2.474 199 I HA 0.655 4.825 4.170 -0.001 0.000 0.294 199 I C -0.319 175.803 176.117 0.008 0.000 1.005 199 I CA -0.883 60.422 61.300 0.008 0.000 1.113 199 I CB 1.858 39.841 38.000 -0.028 0.000 1.289 199 I HN 0.678 nan 8.210 nan 0.000 0.436 200 C N 2.450 121.757 119.300 0.011 0.000 3.090 200 C HA 0.721 5.180 4.460 -0.001 0.000 0.305 200 C C 0.091 175.088 174.990 0.013 0.000 1.292 200 C CA -0.473 58.557 59.018 0.021 0.000 1.482 200 C CB 2.306 30.062 27.740 0.026 0.000 1.897 200 C HN 0.847 nan 8.230 nan 0.000 0.469 201 T N -0.941 113.628 114.554 0.025 0.000 2.856 201 T HA 0.615 4.965 4.350 -0.001 0.000 0.283 201 T C -0.681 174.025 174.700 0.011 0.000 1.008 201 T CA -0.526 61.586 62.100 0.020 0.000 0.997 201 T CB 1.122 70.014 68.868 0.041 0.000 0.992 201 T HN 0.429 nan 8.240 nan 0.000 0.454 202 V N 4.087 123.994 119.914 -0.011 0.000 2.403 202 V HA 0.115 4.234 4.120 -0.001 0.000 0.265 202 V C 1.756 177.839 176.094 -0.018 0.000 1.034 202 V CA 0.448 62.723 62.300 -0.042 0.000 1.036 202 V CB -0.295 31.477 31.823 -0.084 0.000 1.032 202 V HN 1.175 nan 8.190 nan 0.000 0.478 203 S N 2.814 118.507 115.700 -0.013 0.000 2.414 203 S HA 0.007 4.477 4.470 -0.001 0.000 0.227 203 S C 0.521 175.122 174.600 0.002 0.000 1.022 203 S CA 0.583 58.785 58.200 0.003 0.000 0.958 203 S CB 0.021 63.226 63.200 0.009 0.000 0.797 203 S HN 0.901 nan 8.310 nan 0.000 0.493 204 D N -1.170 119.218 120.400 -0.019 0.000 2.725 204 D HA 0.152 4.792 4.640 -0.001 0.000 0.292 204 D C -1.754 174.531 176.300 -0.026 0.000 1.288 204 D CA -0.609 53.401 54.000 0.015 0.000 0.784 204 D CB 0.178 40.996 40.800 0.031 0.000 1.308 204 D HN 0.121 nan 8.370 nan 0.000 0.429 205 H N 0.625 119.701 119.070 0.011 0.000 2.517 205 H HA 0.357 4.912 4.556 -0.001 0.000 0.317 205 H C 1.061 176.387 175.328 -0.003 0.000 1.080 205 H CA -0.300 55.730 56.048 -0.030 0.000 1.301 205 H CB 1.901 31.635 29.762 -0.048 0.000 1.425 205 H HN 0.315 nan 8.280 nan 0.000 0.471 206 I N 2.117 122.656 120.570 -0.051 0.000 2.394 206 I HA -0.224 3.946 4.170 -0.001 0.000 0.251 206 I C 2.218 178.181 176.117 -0.257 0.000 1.136 206 I CA 0.621 61.824 61.300 -0.161 0.000 1.425 206 I CB -0.015 37.648 38.000 -0.562 0.000 1.079 206 I HN 0.410 nan 8.210 nan 0.000 0.425 207 R N 1.144 121.550 120.500 -0.157 0.000 2.088 207 R HA 0.014 4.353 4.340 -0.001 0.000 0.195 207 R C 0.993 177.106 176.300 -0.311 0.000 1.137 207 R CA 1.327 57.313 56.100 -0.190 0.000 1.057 207 R CB -1.477 28.780 30.300 -0.072 0.000 0.748 207 R HN 0.269 nan 8.270 nan 0.000 0.511 208 T N 1.316 115.748 114.554 -0.204 0.000 2.738 208 T HA 0.078 4.427 4.350 -0.001 0.000 0.293 208 T C 0.237 174.890 174.700 -0.079 0.000 0.913 208 T CA -0.350 61.639 62.100 -0.184 0.000 1.103 208 T CB -0.002 68.762 68.868 -0.173 0.000 0.880 208 T HN 0.143 nan 8.240 nan 0.000 0.526 209 H N 2.243 121.308 119.070 -0.009 0.000 3.792 209 H HA 0.177 4.732 4.556 -0.001 0.000 0.229 209 H C 0.529 175.863 175.328 0.011 0.000 1.632 209 H CA -0.025 56.026 56.048 0.005 0.000 1.522 209 H CB -0.591 29.171 29.762 -0.000 0.000 1.822 209 H HN 0.725 nan 8.280 nan 0.000 0.672 210 E N 2.553 122.836 120.200 0.138 0.000 2.223 210 E HA 0.068 4.418 4.350 -0.001 0.000 0.282 210 E C -0.475 176.176 176.600 0.085 0.000 1.046 210 E CA -0.462 55.989 56.400 0.085 0.000 0.857 210 E CB 0.466 30.206 29.700 0.066 0.000 1.055 210 E HN 0.268 nan 8.360 nan 0.000 0.409 211 Q N 2.843 122.677 119.800 0.056 0.000 2.316 211 Q HA 0.304 4.643 4.340 -0.001 0.000 0.264 211 Q C -0.425 175.591 176.000 0.027 0.000 0.987 211 Q CA -0.543 55.281 55.803 0.036 0.000 0.852 211 Q CB 1.768 30.519 28.738 0.022 0.000 1.287 211 Q HN 0.599 nan 8.270 nan 0.000 0.448 212 T N 0.901 115.469 114.554 0.023 0.000 2.918 212 T HA 0.404 4.754 4.350 -0.001 0.000 0.283 212 T C 0.109 174.814 174.700 0.008 0.000 1.001 212 T CA -0.282 61.829 62.100 0.019 0.000 1.041 212 T CB 0.716 69.598 68.868 0.023 0.000 1.028 212 T HN 0.701 nan 8.240 nan 0.000 0.511 213 T N 1.438 115.995 114.554 0.007 0.000 2.860 213 T HA 0.439 4.789 4.350 -0.001 0.000 0.299 213 T C 1.712 176.406 174.700 -0.009 0.000 1.045 213 T CA -0.219 61.880 62.100 -0.001 0.000 1.071 213 T CB 0.599 69.468 68.868 0.000 0.000 0.985 213 T HN 0.713 nan 8.240 nan 0.000 0.537 214 A N 1.880 124.687 122.820 -0.021 0.000 1.978 214 A HA 0.128 4.447 4.320 -0.001 0.000 0.220 214 A C 2.607 180.171 177.584 -0.034 0.000 1.170 214 A CA 1.839 53.852 52.037 -0.039 0.000 0.636 214 A CB -1.453 17.517 19.000 -0.049 0.000 0.810 214 A HN 1.247 nan 8.150 nan 0.000 0.448 215 A N -0.098 122.711 122.820 -0.018 0.000 1.873 215 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 215 A C 1.921 179.510 177.584 0.009 0.000 1.186 215 A CA 1.542 53.575 52.037 -0.006 0.000 0.616 215 A CB -0.509 18.491 19.000 -0.000 0.000 0.823 215 A HN 0.622 nan 8.150 nan 0.000 0.442 216 E N -0.457 119.750 120.200 0.012 0.000 2.106 216 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 216 E C 2.311 178.931 176.600 0.034 0.000 0.984 216 E CA 1.048 57.463 56.400 0.025 0.000 0.806 216 E CB -0.163 29.551 29.700 0.023 0.000 0.750 216 E HN 0.526 nan 8.360 nan 0.000 0.458 217 R N 0.695 121.206 120.500 0.019 0.000 2.080 217 R HA -0.210 4.130 4.340 -0.001 0.000 0.236 217 R C 2.477 178.808 176.300 0.051 0.000 1.137 217 R CA 1.723 57.837 56.100 0.024 0.000 0.943 217 R CB -0.297 29.991 30.300 -0.019 0.000 0.846 217 R HN 0.047 nan 8.270 nan 0.000 0.431 218 Q N 0.403 120.208 119.800 0.008 0.000 2.062 218 Q HA -0.187 4.152 4.340 -0.001 0.000 0.209 218 Q C 1.832 177.918 176.000 0.144 0.000 0.996 218 Q CA 2.709 58.525 55.803 0.020 0.000 0.859 218 Q CB -0.535 28.187 28.738 -0.028 0.000 0.920 218 Q HN 0.266 nan 8.270 nan 0.000 0.415 219 T N -0.180 114.439 114.554 0.108 0.000 2.622 219 T HA -0.175 4.174 4.350 -0.001 0.000 0.266 219 T C 1.807 176.589 174.700 0.136 0.000 1.047 219 T CA 2.045 64.217 62.100 0.121 0.000 1.159 219 T CB -0.857 68.058 68.868 0.078 0.000 0.863 219 T HN 0.465 nan 8.240 nan 0.000 0.422 220 T N 1.835 116.458 114.554 0.115 0.000 2.759 220 T HA -0.081 4.269 4.350 -0.001 0.000 0.269 220 T C 1.559 176.334 174.700 0.126 0.000 1.042 220 T CA 1.075 63.234 62.100 0.099 0.000 1.140 220 T CB -0.556 68.360 68.868 0.080 0.000 0.864 220 T HN 0.359 nan 8.240 nan 0.000 0.455 221 F N 2.566 122.530 119.950 0.024 0.000 2.102 221 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 221 F C 1.955 177.790 175.800 0.059 0.000 1.105 221 F CA 1.255 59.270 58.000 0.025 0.000 1.239 221 F CB -0.664 38.341 39.000 0.008 0.000 0.991 221 F HN 0.184 nan 8.300 nan 0.000 0.474 222 N N -0.078 118.739 118.700 0.196 0.000 2.120 222 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 222 N C 1.267 176.770 175.510 -0.012 0.000 1.024 222 N CA 1.256 54.423 53.050 0.195 0.000 0.852 222 N CB -0.302 38.444 38.487 0.431 0.000 1.003 222 N HN 0.278 nan 8.380 nan 0.000 0.424 223 D N 1.178 121.583 120.400 0.009 0.000 2.092 223 D HA -0.193 4.447 4.640 -0.001 0.000 0.193 223 D C 1.895 178.120 176.300 -0.124 0.000 0.994 223 D CA 0.922 54.905 54.000 -0.028 0.000 0.828 223 D CB -0.263 40.537 40.800 0.001 0.000 0.963 223 D HN 0.221 nan 8.370 nan 0.000 0.450 224 M N 0.135 119.636 119.600 -0.166 0.000 2.080 224 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 224 M C 1.585 177.682 176.300 -0.337 0.000 1.068 224 M CA 1.394 56.563 55.300 -0.218 0.000 1.109 224 M CB 0.032 32.502 32.600 -0.217 0.000 1.342 224 M HN -0.042 nan 8.290 nan 0.000 0.405 225 I N 0.494 120.748 120.570 -0.525 0.000 2.208 225 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 225 I C 2.318 178.047 176.117 -0.647 0.000 1.097 225 I CA 1.591 62.468 61.300 -0.705 0.000 1.363 225 I CB -1.536 35.814 38.000 -1.084 0.000 1.051 225 I HN 0.424 nan 8.210 nan 0.000 0.413 226 K N 0.780 120.881 120.400 -0.498 0.000 2.097 226 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 226 K C 2.182 178.654 176.600 -0.213 0.000 1.049 226 K CA 1.118 57.216 56.287 -0.314 0.000 0.933 226 K CB -0.010 32.434 32.500 -0.093 0.000 0.717 226 K HN 0.241 nan 8.250 nan 0.000 0.442 227 I N 0.603 121.065 120.570 -0.181 0.000 2.179 227 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 227 I C 2.457 178.490 176.117 -0.141 0.000 1.088 227 I CA 1.212 62.438 61.300 -0.123 0.000 1.357 227 I CB -0.424 37.514 38.000 -0.102 0.000 1.051 227 I HN 0.171 nan 8.210 nan 0.000 0.409 228 A N 1.089 123.792 122.820 -0.195 0.000 1.908 228 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 228 A C 2.316 179.787 177.584 -0.188 0.000 1.181 228 A CA 1.532 53.462 52.037 -0.180 0.000 0.627 228 A CB -0.897 17.975 19.000 -0.213 0.000 0.818 228 A HN 0.384 nan 8.150 nan 0.000 0.445 229 L N -0.770 120.277 121.223 -0.294 0.000 2.056 229 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 229 L C 2.692 179.505 176.870 -0.096 0.000 1.078 229 L CA 1.221 55.863 54.840 -0.330 0.000 0.749 229 L CB -0.541 41.018 42.059 -0.834 0.000 0.901 229 L HN 0.336 nan 8.230 nan 0.000 0.433 230 E N 0.103 120.275 120.200 -0.047 0.000 2.072 230 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 230 E C 2.395 179.003 176.600 0.013 0.000 0.985 230 E CA 1.601 58.030 56.400 0.049 0.000 0.801 230 E CB -0.354 29.367 29.700 0.036 0.000 0.750 230 E HN 0.525 nan 8.360 nan 0.000 0.452 231 S N 0.756 116.439 115.700 -0.028 0.000 2.387 231 S HA -0.145 4.324 4.470 -0.001 0.000 0.230 231 S C 2.268 176.856 174.600 -0.020 0.000 1.035 231 S CA 1.488 59.668 58.200 -0.034 0.000 1.014 231 S CB -0.722 62.445 63.200 -0.054 0.000 0.836 231 S HN 0.057 nan 8.310 nan 0.000 0.466 232 V N 2.312 122.218 119.914 -0.014 0.000 2.343 232 V HA -0.130 3.990 4.120 -0.001 0.000 0.247 232 V C 2.595 178.704 176.094 0.027 0.000 1.051 232 V CA 1.908 64.211 62.300 0.005 0.000 1.036 232 V CB -0.895 30.933 31.823 0.008 0.000 0.654 232 V HN 0.499 nan 8.190 nan 0.000 0.451 233 L N -0.993 120.259 121.223 0.049 0.000 2.093 233 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 233 L C 2.387 179.272 176.870 0.025 0.000 1.085 233 L CA 1.039 55.910 54.840 0.050 0.000 0.755 233 L CB -0.603 41.500 42.059 0.073 0.000 0.904 233 L HN 0.292 nan 8.230 nan 0.000 0.435 234 L N 0.132 121.363 121.223 0.014 0.000 2.201 234 L HA -0.062 4.277 4.340 -0.001 0.000 0.212 234 L C 2.540 179.406 176.870 -0.006 0.000 1.105 234 L CA 1.686 56.526 54.840 -0.000 0.000 0.775 234 L CB -1.338 40.714 42.059 -0.012 0.000 0.913 234 L HN 0.176 nan 8.230 nan 0.000 0.440 235 G N -1.546 107.251 108.800 -0.006 0.000 2.598 235 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.215 235 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.215 235 G C 1.092 175.994 174.900 0.005 0.000 1.131 235 G CA 0.377 45.472 45.100 -0.008 0.000 0.785 235 G HN 0.328 nan 8.290 nan 0.000 0.539 236 D N 0.240 120.647 120.400 0.011 0.000 2.340 236 D HA 0.212 4.851 4.640 -0.001 0.000 0.220 236 D C 1.654 177.962 176.300 0.013 0.000 1.039 236 D CA 0.643 54.653 54.000 0.016 0.000 0.866 236 D CB 0.407 41.220 40.800 0.021 0.000 0.913 236 D HN 0.475 nan 8.370 nan 0.000 0.523 237 K N 0.000 120.405 120.400 0.009 0.000 2.780 237 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 237 K CA 0.000 56.292 56.287 0.008 0.000 0.838 237 K CB 0.000 32.503 32.500 0.006 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543