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 2gxs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEFKDFPLKP EILEALHGRG LTTPTPIQAA ALPLALEGKD LIGQARTGTG DATA SEQUENCE KTLAFALPIA ERLAPSQERG RKPRALVLTP TRELALQVAS ELTAVAPHLK DATA SEQUENCE VVAVYGGTGY GKQKEALLRG ADAVVATPGR ALDYLRQGVL DLSRVEVAVL DATA SEQUENCE DEADEMLSMG FEEEVEALLS ATPPSRQTLL FSATLPSWAK RLAERYMKNP DATA SEQUENCE VLINVIK 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 E N 0.575 120.801 120.200 0.044 0.000 2.250 2 E HA 0.407 4.756 4.350 -0.001 0.000 0.265 2 E C -0.109 176.583 176.600 0.153 0.000 1.033 2 E CA -0.595 55.812 56.400 0.012 0.000 0.888 2 E CB 1.142 30.872 29.700 0.050 0.000 1.151 2 E HN 0.468 nan 8.360 nan 0.000 0.412 3 F N 1.446 121.484 119.950 0.146 0.000 2.147 3 F HA -0.243 4.283 4.527 -0.001 0.000 0.301 3 F C 2.239 178.160 175.800 0.203 0.000 1.084 3 F CA 1.651 59.727 58.000 0.126 0.000 1.268 3 F CB -0.541 38.409 39.000 -0.082 0.000 1.009 3 F HN 0.474 nan 8.300 nan 0.000 0.486 4 K N -0.507 120.071 120.400 0.296 0.000 2.360 4 K HA -0.140 4.180 4.320 -0.001 0.000 0.201 4 K C 0.871 177.575 176.600 0.173 0.000 1.046 4 K CA 1.724 58.145 56.287 0.223 0.000 0.945 4 K CB -0.347 32.277 32.500 0.206 0.000 0.750 4 K HN 0.169 nan 8.250 nan 0.000 0.464 5 D N 0.094 120.592 120.400 0.163 0.000 2.348 5 D HA 0.075 4.714 4.640 -0.001 0.000 0.211 5 D C -0.165 176.073 176.300 -0.104 0.000 0.998 5 D CA 0.404 54.398 54.000 -0.010 0.000 0.873 5 D CB 0.045 40.773 40.800 -0.121 0.000 0.925 5 D HN 0.111 nan 8.370 nan 0.000 0.524 6 F N 1.115 121.101 119.950 0.060 0.000 2.403 6 F HA 0.289 4.815 4.527 -0.001 0.000 0.326 6 F C -1.611 174.225 175.800 0.059 0.000 1.081 6 F CA -2.464 55.574 58.000 0.064 0.000 1.041 6 F CB 0.878 39.940 39.000 0.102 0.000 1.234 6 F HN -0.273 nan 8.300 nan 0.000 0.503 7 P HA 0.198 nan 4.420 nan 0.000 0.252 7 P C -1.080 176.297 177.300 0.129 0.000 1.727 7 P CA 0.465 63.648 63.100 0.137 0.000 1.134 7 P CB -0.043 31.716 31.700 0.100 0.000 1.876 8 L N 2.430 123.725 121.223 0.121 0.000 2.386 8 L HA 0.423 4.762 4.340 -0.001 0.000 0.271 8 L C 0.732 177.626 176.870 0.041 0.000 0.993 8 L CA -1.187 53.698 54.840 0.075 0.000 0.819 8 L CB 2.492 44.598 42.059 0.077 0.000 1.294 8 L HN 0.042 nan 8.230 nan 0.000 0.414 9 K N 2.848 123.249 120.400 0.003 0.000 2.485 9 K HA 0.009 4.329 4.320 -0.001 0.000 0.277 9 K C -1.631 174.962 176.600 -0.012 0.000 0.990 9 K CA -1.101 55.172 56.287 -0.023 0.000 0.994 9 K CB 0.464 32.913 32.500 -0.085 0.000 0.906 9 K HN 0.266 nan 8.250 nan 0.000 0.488 10 P HA -0.217 nan 4.420 nan 0.000 0.216 10 P C 0.388 177.694 177.300 0.010 0.000 1.154 10 P CA 1.422 64.532 63.100 0.017 0.000 0.865 10 P CB 0.245 31.951 31.700 0.009 0.000 0.789 11 E N -0.936 119.249 120.200 -0.024 0.000 2.110 11 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 11 E C 1.995 178.582 176.600 -0.021 0.000 0.988 11 E CA 0.922 57.306 56.400 -0.027 0.000 0.804 11 E CB -0.806 28.854 29.700 -0.067 0.000 0.745 11 E HN 0.282 nan 8.360 nan 0.000 0.458 12 I N 0.156 120.701 120.570 -0.041 0.000 2.202 12 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 12 I C 2.075 178.154 176.117 -0.064 0.000 1.091 12 I CA 0.867 62.138 61.300 -0.048 0.000 1.368 12 I CB -0.210 37.757 38.000 -0.055 0.000 1.058 12 I HN 0.097 nan 8.210 nan 0.000 0.410 13 L N 0.413 121.621 121.223 -0.025 0.000 2.012 13 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 13 L C 2.645 179.570 176.870 0.090 0.000 1.073 13 L CA 1.514 56.348 54.840 -0.010 0.000 0.748 13 L CB -0.687 41.431 42.059 0.098 0.000 0.891 13 L HN 0.320 nan 8.230 nan 0.000 0.431 14 E N 0.451 120.732 120.200 0.135 0.000 2.070 14 E HA -0.303 4.047 4.350 -0.001 0.000 0.197 14 E C 2.173 178.823 176.600 0.084 0.000 1.004 14 E CA 1.520 58.005 56.400 0.141 0.000 0.805 14 E CB -0.010 29.730 29.700 0.066 0.000 0.744 14 E HN 0.490 nan 8.360 nan 0.000 0.451 15 A N 0.884 123.714 122.820 0.017 0.000 1.933 15 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 15 A C 2.231 179.783 177.584 -0.053 0.000 1.175 15 A CA 1.053 53.081 52.037 -0.014 0.000 0.628 15 A CB -0.584 18.398 19.000 -0.030 0.000 0.814 15 A HN 0.297 nan 8.150 nan 0.000 0.444 16 L N -1.372 119.775 121.223 -0.126 0.000 2.017 16 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 16 L C 2.720 179.516 176.870 -0.123 0.000 1.073 16 L CA 1.428 56.134 54.840 -0.224 0.000 0.745 16 L CB -0.737 41.064 42.059 -0.431 0.000 0.894 16 L HN 0.469 nan 8.230 nan 0.000 0.432 17 H N -0.400 118.658 119.070 -0.020 0.000 2.319 17 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 17 H C 2.205 177.534 175.328 0.003 0.000 1.092 17 H CA 1.639 57.694 56.048 0.013 0.000 1.302 17 H CB -0.469 29.305 29.762 0.019 0.000 1.373 17 H HN 0.383 nan 8.280 nan 0.000 0.497 18 G N 0.615 109.489 108.800 0.124 0.000 2.422 18 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 18 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 18 G C 1.689 176.607 174.900 0.031 0.000 1.146 18 G CA 0.200 45.336 45.100 0.061 0.000 0.769 18 G HN 0.329 nan 8.290 nan 0.000 0.547 19 R N 0.062 120.566 120.500 0.007 0.000 2.335 19 R HA 0.269 4.608 4.340 -0.001 0.000 0.223 19 R C 1.550 177.850 176.300 -0.001 0.000 0.940 19 R CA 0.403 56.496 56.100 -0.011 0.000 1.086 19 R CB 0.047 30.320 30.300 -0.044 0.000 1.073 19 R HN 0.352 nan 8.270 nan 0.000 0.504 20 G N 0.983 109.799 108.800 0.027 0.000 2.147 20 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 20 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 20 G C -0.084 174.843 174.900 0.045 0.000 1.005 20 G CA -0.231 44.893 45.100 0.040 0.000 0.713 20 G HN 0.222 nan 8.290 nan 0.000 0.515 21 L N 0.897 122.140 121.223 0.033 0.000 2.319 21 L HA 0.575 4.915 4.340 -0.001 0.000 0.281 21 L C 1.349 178.311 176.870 0.153 0.000 1.005 21 L CA -0.002 54.888 54.840 0.083 0.000 0.828 21 L CB 1.712 43.765 42.059 -0.010 0.000 1.227 21 L HN 0.347 nan 8.230 nan 0.000 0.415 22 T N -2.911 111.773 114.554 0.217 0.000 2.989 22 T HA 0.117 4.467 4.350 -0.001 0.000 0.250 22 T C 0.649 175.360 174.700 0.019 0.000 0.981 22 T CA 0.038 62.241 62.100 0.172 0.000 0.980 22 T CB 0.626 69.562 68.868 0.114 0.000 1.133 22 T HN 0.372 nan 8.240 nan 0.000 0.489 23 T N 4.507 118.976 114.554 -0.142 0.000 2.840 23 T HA 0.577 4.926 4.350 -0.001 0.000 0.287 23 T C -3.040 171.313 174.700 -0.579 0.000 0.991 23 T CA -1.295 60.580 62.100 -0.375 0.000 0.964 23 T CB 2.024 70.803 68.868 -0.147 0.000 0.954 23 T HN 0.081 nan 8.240 nan 0.000 0.438 24 P HA 0.142 nan 4.420 nan 0.000 0.268 24 P C 0.524 177.688 177.300 -0.227 0.000 1.205 24 P CA -0.254 62.464 63.100 -0.638 0.000 0.771 24 P CB 0.188 31.510 31.700 -0.631 0.000 0.858 25 T N 0.313 114.811 114.554 -0.093 0.000 2.748 25 T HA 0.122 4.472 4.350 -0.001 0.000 0.304 25 T C -1.720 172.962 174.700 -0.030 0.000 1.041 25 T CA -1.177 60.898 62.100 -0.041 0.000 1.033 25 T CB -0.508 68.355 68.868 -0.008 0.000 0.995 25 T HN 0.171 nan 8.240 nan 0.000 0.536 26 P HA -0.039 nan 4.420 nan 0.000 0.215 26 P C 1.666 178.983 177.300 0.028 0.000 1.157 26 P CA 0.668 63.775 63.100 0.011 0.000 0.874 26 P CB -0.068 31.642 31.700 0.017 0.000 0.790 27 I N -0.964 119.630 120.570 0.041 0.000 2.286 27 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 27 I C 2.159 178.318 176.117 0.071 0.000 1.115 27 I CA 1.651 62.996 61.300 0.076 0.000 1.392 27 I CB -0.189 37.882 38.000 0.119 0.000 1.065 27 I HN -0.058 nan 8.210 nan 0.000 0.418 28 Q N 0.296 120.112 119.800 0.028 0.000 2.079 28 Q HA -0.155 4.184 4.340 -0.001 0.000 0.200 28 Q C 2.343 178.306 176.000 -0.062 0.000 0.974 28 Q CA 1.687 57.483 55.803 -0.012 0.000 0.840 28 Q CB -0.328 28.398 28.738 -0.020 0.000 0.898 28 Q HN 0.646 nan 8.270 nan 0.000 0.430 29 A N 0.852 123.646 122.820 -0.043 0.000 1.969 29 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 29 A C 2.193 179.857 177.584 0.133 0.000 1.169 29 A CA 1.521 53.586 52.037 0.046 0.000 0.635 29 A CB -0.552 18.487 19.000 0.066 0.000 0.810 29 A HN 0.380 nan 8.150 nan 0.000 0.445 30 A N -0.671 122.199 122.820 0.084 0.000 1.935 30 A HA 0.406 4.726 4.320 -0.001 0.000 0.214 30 A C 2.363 180.002 177.584 0.091 0.000 1.178 30 A CA 1.484 53.573 52.037 0.087 0.000 0.640 30 A CB -0.626 18.410 19.000 0.060 0.000 0.825 30 A HN 0.861 nan 8.150 nan 0.000 0.447 31 A N -0.280 122.593 122.820 0.087 0.000 1.935 31 A HA 0.193 4.513 4.320 -0.001 0.000 0.214 31 A C 2.063 179.708 177.584 0.102 0.000 1.178 31 A CA 0.918 53.013 52.037 0.096 0.000 0.640 31 A CB -0.503 18.580 19.000 0.139 0.000 0.825 31 A HN 0.399 nan 8.150 nan 0.000 0.447 32 L N -0.190 121.079 121.223 0.077 0.000 2.042 32 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 32 L C -0.578 176.399 176.870 0.179 0.000 1.076 32 L CA 1.501 56.383 54.840 0.071 0.000 0.749 32 L CB -1.421 40.547 42.059 -0.150 0.000 0.893 32 L HN 0.244 nan 8.230 nan 0.000 0.432 33 P HA -0.164 nan 4.420 nan 0.000 0.218 33 P C 1.726 179.103 177.300 0.128 0.000 1.148 33 P CA 1.430 64.660 63.100 0.216 0.000 0.822 33 P CB 0.119 31.928 31.700 0.181 0.000 0.784 34 L N -1.506 119.780 121.223 0.105 0.000 2.200 34 L HA 0.096 4.436 4.340 -0.001 0.000 0.200 34 L C 2.532 179.446 176.870 0.073 0.000 1.072 34 L CA 1.048 55.932 54.840 0.072 0.000 0.787 34 L CB -1.243 40.848 42.059 0.054 0.000 0.957 34 L HN -0.132 nan 8.230 nan 0.000 0.459 35 A N 0.478 123.349 122.820 0.085 0.000 1.940 35 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 35 A C 2.190 179.827 177.584 0.089 0.000 1.176 35 A CA 1.488 53.580 52.037 0.091 0.000 0.631 35 A CB -0.788 18.285 19.000 0.122 0.000 0.814 35 A HN 0.376 nan 8.150 nan 0.000 0.446 36 L N -0.954 120.328 121.223 0.097 0.000 2.362 36 L HA -0.081 4.259 4.340 -0.001 0.000 0.219 36 L C 2.246 179.163 176.870 0.079 0.000 1.134 36 L CA 1.220 56.116 54.840 0.094 0.000 0.807 36 L CB -0.264 41.867 42.059 0.121 0.000 0.927 36 L HN 0.538 nan 8.230 nan 0.000 0.447 37 E N 0.182 120.425 120.200 0.072 0.000 2.465 37 E HA 0.032 4.382 4.350 -0.001 0.000 0.191 37 E C 1.267 177.895 176.600 0.046 0.000 1.053 37 E CA 0.441 56.875 56.400 0.056 0.000 0.869 37 E CB 0.203 29.933 29.700 0.051 0.000 0.977 37 E HN 0.405 nan 8.360 nan 0.000 0.483 38 G N 1.766 110.596 108.800 0.051 0.000 2.157 38 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.248 38 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.248 38 G C 0.011 174.933 174.900 0.036 0.000 0.979 38 G CA 0.322 45.448 45.100 0.043 0.000 0.650 38 G HN 0.217 nan 8.290 nan 0.000 0.529 39 K N 0.721 121.143 120.400 0.036 0.000 2.185 39 K HA 0.411 4.731 4.320 -0.001 0.000 0.271 39 K C -0.357 176.254 176.600 0.019 0.000 1.013 39 K CA -0.703 55.598 56.287 0.024 0.000 0.943 39 K CB 0.611 33.124 32.500 0.023 0.000 0.998 39 K HN 0.103 nan 8.250 nan 0.000 0.468 40 D N 1.855 122.257 120.400 0.004 0.000 2.341 40 D HA 0.310 4.950 4.640 -0.001 0.000 0.245 40 D C -0.418 175.863 176.300 -0.032 0.000 1.106 40 D CA -0.094 53.898 54.000 -0.013 0.000 0.905 40 D CB 0.587 41.376 40.800 -0.020 0.000 1.202 40 D HN 0.270 nan 8.370 nan 0.000 0.426 41 L N -1.400 119.783 121.223 -0.067 0.000 2.540 41 L HA 0.631 4.970 4.340 -0.001 0.000 0.256 41 L C -1.398 175.340 176.870 -0.220 0.000 1.001 41 L CA -0.843 53.930 54.840 -0.113 0.000 0.843 41 L CB 1.341 43.350 42.059 -0.084 0.000 1.436 41 L HN 0.247 nan 8.230 nan 0.000 0.410 42 I N 1.223 121.659 120.570 -0.222 0.000 2.378 42 I HA 0.720 4.889 4.170 -0.001 0.000 0.291 42 I C 0.332 176.254 176.117 -0.325 0.000 0.992 42 I CA -0.499 60.626 61.300 -0.292 0.000 1.154 42 I CB 1.907 39.803 38.000 -0.173 0.000 1.315 42 I HN 0.899 nan 8.210 nan 0.000 0.448 43 G N 4.899 113.372 108.800 -0.545 0.000 2.502 43 G HA2 0.456 4.415 3.960 -0.001 0.000 0.311 43 G HA3 0.456 4.415 3.960 -0.001 0.000 0.311 43 G C -1.047 173.812 174.900 -0.069 0.000 1.270 43 G CA -0.358 44.541 45.100 -0.334 0.000 0.948 43 G HN 0.592 nan 8.290 nan 0.000 0.487 44 Q N 1.430 121.239 119.800 0.014 0.000 2.381 44 Q HA 0.658 4.997 4.340 -0.001 0.000 0.263 44 Q C -0.722 175.331 176.000 0.089 0.000 1.030 44 Q CA -0.613 55.224 55.803 0.055 0.000 0.772 44 Q CB 1.322 30.073 28.738 0.021 0.000 1.232 44 Q HN 0.755 nan 8.270 nan 0.000 0.476 45 A N 3.444 126.337 122.820 0.121 0.000 2.604 45 A HA 0.648 4.968 4.320 -0.001 0.000 0.295 45 A C -1.246 176.390 177.584 0.088 0.000 1.067 45 A CA -0.975 51.121 52.037 0.099 0.000 0.683 45 A CB 1.197 20.264 19.000 0.112 0.000 1.281 45 A HN 0.683 nan 8.150 nan 0.000 0.407 46 R N 0.903 121.440 120.500 0.062 0.000 2.697 46 R HA 0.218 4.558 4.340 -0.001 0.000 0.265 46 R C 0.331 176.662 176.300 0.052 0.000 1.009 46 R CA 0.216 56.346 56.100 0.052 0.000 1.099 46 R CB -0.504 29.818 30.300 0.037 0.000 0.965 46 R HN 0.742 nan 8.270 nan 0.000 0.428 47 T N 0.804 115.385 114.554 0.046 0.000 2.900 47 T HA 0.285 4.634 4.350 -0.001 0.000 0.307 47 T C 1.207 175.919 174.700 0.020 0.000 1.065 47 T CA 1.023 63.145 62.100 0.036 0.000 1.105 47 T CB 0.557 69.447 68.868 0.036 0.000 0.979 47 T HN 0.721 nan 8.240 nan 0.000 0.544 48 G N 1.412 110.216 108.800 0.007 0.000 2.148 48 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.254 48 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.254 48 G C 0.810 175.711 174.900 0.001 0.000 0.981 48 G CA 0.769 45.868 45.100 -0.001 0.000 0.670 48 G HN 1.013 nan 8.290 nan 0.000 0.528 49 T N -2.388 112.171 114.554 0.008 0.000 3.107 49 T HA 0.455 4.805 4.350 -0.001 0.000 0.249 49 T C 2.022 176.722 174.700 0.000 0.000 1.096 49 T CA 1.264 63.371 62.100 0.013 0.000 1.012 49 T CB 0.498 69.386 68.868 0.034 0.000 0.977 49 T HN 2.159 nan 8.240 nan 0.000 0.527 50 G N 1.743 110.528 108.800 -0.026 0.000 2.140 50 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.211 50 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.211 50 G C 0.649 175.481 174.900 -0.113 0.000 1.013 50 G CA 0.194 45.258 45.100 -0.059 0.000 0.705 50 G HN 0.509 nan 8.290 nan 0.000 0.508 51 K N -0.488 119.837 120.400 -0.125 0.000 2.097 51 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 51 K C 2.601 178.858 176.600 -0.572 0.000 1.049 51 K CA 1.761 57.905 56.287 -0.239 0.000 0.933 51 K CB -0.230 32.185 32.500 -0.141 0.000 0.717 51 K HN 0.389 nan 8.250 nan 0.000 0.442 52 T N 2.009 116.239 114.554 -0.540 0.000 2.684 52 T HA -0.106 4.244 4.350 -0.001 0.000 0.267 52 T C 1.640 175.701 174.700 -1.065 0.000 1.036 52 T CA 0.901 62.416 62.100 -0.975 0.000 1.148 52 T CB -0.057 68.502 68.868 -0.514 0.000 0.863 52 T HN 0.042 nan 8.240 nan 0.000 0.436 53 L N 0.994 121.885 121.223 -0.553 0.000 2.275 53 L HA 0.098 4.438 4.340 -0.001 0.000 0.215 53 L C 2.866 179.540 176.870 -0.328 0.000 1.119 53 L CA 1.157 55.751 54.840 -0.410 0.000 0.790 53 L CB -1.719 40.189 42.059 -0.251 0.000 0.919 53 L HN 0.264 nan 8.230 nan 0.000 0.443 54 A N 0.119 122.761 122.820 -0.297 0.000 2.019 54 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 54 A C 1.975 179.604 177.584 0.076 0.000 1.164 54 A CA 1.640 53.646 52.037 -0.051 0.000 0.644 54 A CB -0.571 18.493 19.000 0.107 0.000 0.805 54 A HN 0.528 nan 8.150 nan 0.000 0.449 55 F N -2.950 116.950 119.950 -0.084 0.000 2.602 55 F HA 0.565 5.092 4.527 -0.001 0.000 0.284 55 F C 2.147 177.929 175.800 -0.030 0.000 1.111 55 F CA 0.279 58.280 58.000 0.002 0.000 1.405 55 F CB -0.408 38.603 39.000 0.018 0.000 1.121 55 F HN 0.092 nan 8.300 nan 0.000 0.603 56 A N 2.068 124.705 122.820 -0.304 0.000 1.902 56 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 56 A C 2.257 179.800 177.584 -0.068 0.000 1.181 56 A CA 1.780 53.731 52.037 -0.144 0.000 0.623 56 A CB -1.155 17.662 19.000 -0.306 0.000 0.818 56 A HN 0.519 nan 8.150 nan 0.000 0.443 57 L N -0.685 120.472 121.223 -0.110 0.000 2.027 57 L HA -0.108 4.232 4.340 -0.001 0.000 0.206 57 L C -0.447 176.425 176.870 0.003 0.000 1.074 57 L CA 1.396 56.189 54.840 -0.079 0.000 0.745 57 L CB -1.342 40.637 42.059 -0.134 0.000 0.898 57 L HN 0.235 nan 8.230 nan 0.000 0.433 58 P HA -0.195 nan 4.420 nan 0.000 0.215 58 P C 1.801 179.151 177.300 0.084 0.000 1.153 58 P CA 1.560 64.707 63.100 0.079 0.000 0.853 58 P CB 0.057 31.827 31.700 0.116 0.000 0.788 59 I N -0.617 120.011 120.570 0.095 0.000 2.163 59 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 59 I C 2.360 178.523 176.117 0.076 0.000 1.085 59 I CA 1.696 63.046 61.300 0.084 0.000 1.347 59 I CB -0.887 37.169 38.000 0.094 0.000 1.044 59 I HN -0.084 nan 8.210 nan 0.000 0.408 60 A N 0.229 123.094 122.820 0.075 0.000 1.908 60 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 60 A C 2.216 179.919 177.584 0.199 0.000 1.181 60 A CA 2.274 54.400 52.037 0.149 0.000 0.627 60 A CB -0.566 18.502 19.000 0.114 0.000 0.818 60 A HN 0.442 nan 8.150 nan 0.000 0.445 61 E N -0.145 120.117 120.200 0.102 0.000 2.072 61 E HA -0.134 4.215 4.350 -0.001 0.000 0.190 61 E C 2.166 178.814 176.600 0.080 0.000 0.982 61 E CA 1.383 57.825 56.400 0.070 0.000 0.803 61 E CB -0.263 29.469 29.700 0.053 0.000 0.755 61 E HN 0.574 nan 8.360 nan 0.000 0.453 62 R N -0.310 120.241 120.500 0.085 0.000 2.092 62 R HA 0.044 4.383 4.340 -0.001 0.000 0.231 62 R C 0.178 176.527 176.300 0.082 0.000 1.119 62 R CA 0.577 56.720 56.100 0.073 0.000 0.970 62 R CB -0.114 30.225 30.300 0.066 0.000 0.864 62 R HN 0.157 nan 8.270 nan 0.000 0.440 63 L N 2.065 123.356 121.223 0.113 0.000 2.265 63 L HA 0.355 4.695 4.340 -0.001 0.000 0.288 63 L C 0.093 177.074 176.870 0.184 0.000 1.058 63 L CA -0.813 54.093 54.840 0.110 0.000 0.809 63 L CB 1.463 43.560 42.059 0.063 0.000 1.179 63 L HN 0.198 nan 8.230 nan 0.000 0.429 64 A N 6.724 129.619 122.820 0.123 0.000 2.332 64 A HA 0.621 4.941 4.320 -0.001 0.000 0.258 64 A C -2.149 175.530 177.584 0.159 0.000 1.087 64 A CA -1.117 51.001 52.037 0.135 0.000 0.802 64 A CB -0.165 18.875 19.000 0.067 0.000 1.042 64 A HN 0.494 nan 8.150 nan 0.000 0.489 65 P HA 0.307 nan 4.420 nan 0.000 0.272 65 P C -0.456 176.880 177.300 0.061 0.000 1.240 65 P CA -0.110 63.072 63.100 0.137 0.000 0.791 65 P CB 1.180 32.971 31.700 0.152 0.000 0.978 66 S N -0.323 115.397 115.700 0.033 0.000 2.543 66 S HA 0.292 4.762 4.470 -0.001 0.000 0.271 66 S C -0.296 174.309 174.600 0.009 0.000 1.148 66 S CA -0.448 57.763 58.200 0.018 0.000 0.914 66 S CB 1.167 64.374 63.200 0.011 0.000 1.096 66 S HN 0.249 nan 8.310 nan 0.000 0.471 67 Q N 1.584 121.389 119.800 0.008 0.000 2.219 67 Q HA 0.198 4.537 4.340 -0.001 0.000 0.209 67 Q C 0.079 176.078 176.000 -0.001 0.000 0.854 67 Q CA -0.084 55.721 55.803 0.004 0.000 0.960 67 Q CB 0.613 29.355 28.738 0.006 0.000 1.116 67 Q HN 0.811 nan 8.270 nan 0.000 0.500 68 E N 1.131 121.330 120.200 -0.001 0.000 2.324 68 E HA 0.116 4.465 4.350 -0.001 0.000 0.271 68 E C -0.648 175.947 176.600 -0.009 0.000 1.028 68 E CA -0.286 56.111 56.400 -0.004 0.000 0.890 68 E CB 0.646 30.344 29.700 -0.003 0.000 1.004 68 E HN 0.056 nan 8.360 nan 0.000 0.431 69 R N 2.308 122.802 120.500 -0.010 0.000 2.543 69 R HA 0.244 4.583 4.340 -0.001 0.000 0.277 69 R C 0.996 177.286 176.300 -0.017 0.000 1.074 69 R CA 0.469 56.561 56.100 -0.014 0.000 1.076 69 R CB 0.553 30.845 30.300 -0.012 0.000 0.993 69 R HN 0.965 nan 8.270 nan 0.000 0.459 70 G N 1.872 110.658 108.800 -0.023 0.000 2.168 70 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.257 70 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.257 70 G C 0.176 175.060 174.900 -0.026 0.000 0.997 70 G CA 0.694 45.777 45.100 -0.028 0.000 0.708 70 G HN 0.739 nan 8.290 nan 0.000 0.520 71 R N -0.277 120.210 120.500 -0.022 0.000 2.694 71 R HA 0.520 4.860 4.340 -0.001 0.000 0.268 71 R C 0.066 176.352 176.300 -0.023 0.000 1.061 71 R CA -0.049 56.039 56.100 -0.019 0.000 1.133 71 R CB 0.690 30.982 30.300 -0.014 0.000 1.020 71 R HN 0.243 nan 8.270 nan 0.000 0.475 72 K N 1.895 122.284 120.400 -0.019 0.000 2.098 72 K HA 0.355 4.674 4.320 -0.001 0.000 0.261 72 K C -2.182 174.407 176.600 -0.017 0.000 0.987 72 K CA -1.984 54.290 56.287 -0.021 0.000 0.916 72 K CB 1.051 33.542 32.500 -0.016 0.000 1.039 72 K HN 0.524 nan 8.250 nan 0.000 0.455 73 P HA 0.081 nan 4.420 nan 0.000 0.271 73 P C -0.622 176.673 177.300 -0.009 0.000 1.218 73 P CA -0.091 63.000 63.100 -0.016 0.000 0.780 73 P CB 0.827 32.518 31.700 -0.016 0.000 0.901 74 R N 0.835 121.331 120.500 -0.007 0.000 2.362 74 R HA 0.425 4.764 4.340 -0.001 0.000 0.227 74 R C 0.414 176.716 176.300 0.005 0.000 0.905 74 R CA 0.041 56.141 56.100 0.001 0.000 1.067 74 R CB 0.664 30.968 30.300 0.005 0.000 1.078 74 R HN 0.531 nan 8.270 nan 0.000 0.516 75 A N 0.996 123.816 122.820 0.001 0.000 2.475 75 A HA 0.621 4.940 4.320 -0.001 0.000 0.301 75 A C -1.805 175.776 177.584 -0.005 0.000 1.059 75 A CA -0.620 51.419 52.037 0.004 0.000 0.710 75 A CB 1.632 20.642 19.000 0.016 0.000 1.288 75 A HN 0.090 nan 8.150 nan 0.000 0.408 76 L N 2.219 123.432 121.223 -0.016 0.000 2.409 76 L HA 0.756 5.096 4.340 -0.001 0.000 0.272 76 L C -1.410 175.425 176.870 -0.058 0.000 0.980 76 L CA -0.362 54.461 54.840 -0.028 0.000 0.826 76 L CB 2.122 44.162 42.059 -0.031 0.000 1.268 76 L HN 0.463 nan 8.230 nan 0.000 0.407 77 V N 6.171 126.048 119.914 -0.062 0.000 2.409 77 V HA 0.494 4.614 4.120 -0.001 0.000 0.291 77 V C -0.162 175.875 176.094 -0.094 0.000 1.020 77 V CA -0.543 61.684 62.300 -0.122 0.000 0.848 77 V CB 1.527 33.288 31.823 -0.104 0.000 0.990 77 V HN 0.612 nan 8.190 nan 0.000 0.430 78 L N 5.051 126.204 121.223 -0.117 0.000 2.317 78 L HA 0.802 5.142 4.340 -0.001 0.000 0.281 78 L C 0.295 177.117 176.870 -0.081 0.000 1.024 78 L CA -0.211 54.572 54.840 -0.095 0.000 0.810 78 L CB 2.079 44.081 42.059 -0.094 0.000 1.240 78 L HN 0.824 nan 8.230 nan 0.000 0.427 79 T N -1.508 113.005 114.554 -0.069 0.000 2.906 79 T HA 0.451 4.801 4.350 -0.001 0.000 0.295 79 T C -2.259 172.415 174.700 -0.043 0.000 1.061 79 T CA -1.712 60.372 62.100 -0.026 0.000 1.000 79 T CB 2.384 71.254 68.868 0.002 0.000 1.103 79 T HN 0.329 nan 8.240 nan 0.000 0.486 80 P HA 0.077 nan 4.420 nan 0.000 0.222 80 P C 0.651 178.019 177.300 0.113 0.000 1.153 80 P CA 0.741 63.898 63.100 0.095 0.000 0.798 80 P CB 0.004 31.804 31.700 0.167 0.000 0.796 81 T N -4.530 110.064 114.554 0.066 0.000 2.916 81 T HA 0.406 4.756 4.350 -0.001 0.000 0.292 81 T C 1.048 175.762 174.700 0.024 0.000 1.055 81 T CA -0.960 61.178 62.100 0.063 0.000 1.009 81 T CB 2.572 71.470 68.868 0.050 0.000 1.118 81 T HN -0.165 nan 8.240 nan 0.000 0.497 82 R N 0.534 121.044 120.500 0.016 0.000 2.091 82 R HA -0.156 4.183 4.340 -0.001 0.000 0.238 82 R C 2.093 178.304 176.300 -0.148 0.000 1.136 82 R CA 2.112 58.170 56.100 -0.070 0.000 0.959 82 R CB -0.346 29.905 30.300 -0.083 0.000 0.856 82 R HN 0.925 nan 8.270 nan 0.000 0.437 83 E N 0.491 120.639 120.200 -0.087 0.000 2.058 83 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 83 E C 2.052 178.614 176.600 -0.064 0.000 0.997 83 E CA 1.497 57.846 56.400 -0.085 0.000 0.801 83 E CB -0.113 29.560 29.700 -0.045 0.000 0.746 83 E HN 0.452 nan 8.360 nan 0.000 0.450 84 L N 0.350 121.557 121.223 -0.027 0.000 2.093 84 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 84 L C 2.735 179.604 176.870 -0.000 0.000 1.085 84 L CA 0.800 55.638 54.840 -0.004 0.000 0.755 84 L CB -0.488 41.584 42.059 0.022 0.000 0.904 84 L HN 0.209 nan 8.230 nan 0.000 0.435 85 A N 0.464 123.280 122.820 -0.007 0.000 1.902 85 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 85 A C 2.275 179.860 177.584 0.000 0.000 1.181 85 A CA 1.487 53.539 52.037 0.024 0.000 0.623 85 A CB -0.663 18.385 19.000 0.080 0.000 0.818 85 A HN 0.344 nan 8.150 nan 0.000 0.443 86 L N -0.901 120.267 121.223 -0.092 0.000 2.056 86 L HA -0.243 4.096 4.340 -0.001 0.000 0.207 86 L C 2.940 179.782 176.870 -0.047 0.000 1.078 86 L CA 1.579 56.357 54.840 -0.103 0.000 0.749 86 L CB -0.547 41.388 42.059 -0.206 0.000 0.901 86 L HN 0.480 nan 8.230 nan 0.000 0.433 87 Q N -0.716 119.058 119.800 -0.043 0.000 2.050 87 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 87 Q C 2.348 178.337 176.000 -0.018 0.000 0.980 87 Q CA 1.572 57.357 55.803 -0.031 0.000 0.840 87 Q CB -0.265 28.456 28.738 -0.029 0.000 0.898 87 Q HN 0.339 nan 8.270 nan 0.000 0.424 88 V N 1.103 121.023 119.914 0.010 0.000 2.343 88 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 88 V C 2.278 178.391 176.094 0.032 0.000 1.051 88 V CA 1.794 64.117 62.300 0.039 0.000 1.036 88 V CB -0.990 30.913 31.823 0.134 0.000 0.654 88 V HN 0.397 nan 8.190 nan 0.000 0.451 89 A N -0.677 122.163 122.820 0.034 0.000 1.902 89 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 89 A C 2.559 180.146 177.584 0.006 0.000 1.181 89 A CA 2.166 54.222 52.037 0.033 0.000 0.623 89 A CB -0.794 18.239 19.000 0.055 0.000 0.818 89 A HN 0.479 nan 8.150 nan 0.000 0.443 90 S N -0.674 115.022 115.700 -0.007 0.000 2.359 90 S HA -0.249 4.221 4.470 -0.001 0.000 0.224 90 S C 2.044 176.622 174.600 -0.036 0.000 1.035 90 S CA 1.929 60.117 58.200 -0.020 0.000 1.018 90 S CB -0.319 62.866 63.200 -0.026 0.000 0.876 90 S HN 0.688 nan 8.310 nan 0.000 0.448 91 E N -0.243 119.926 120.200 -0.051 0.000 2.072 91 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 91 E C 2.079 178.627 176.600 -0.086 0.000 0.985 91 E CA 1.195 57.545 56.400 -0.084 0.000 0.801 91 E CB -0.279 29.350 29.700 -0.118 0.000 0.750 91 E HN 0.451 nan 8.360 nan 0.000 0.452 92 L N 0.711 121.897 121.223 -0.062 0.000 2.046 92 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 92 L C 2.211 179.053 176.870 -0.046 0.000 1.077 92 L CA 2.063 56.873 54.840 -0.049 0.000 0.747 92 L CB -0.912 41.148 42.059 0.003 0.000 0.896 92 L HN 0.116 nan 8.230 nan 0.000 0.432 93 T N 0.022 114.555 114.554 -0.035 0.000 2.699 93 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 93 T C 1.857 176.536 174.700 -0.034 0.000 1.036 93 T CA 1.619 63.699 62.100 -0.034 0.000 1.147 93 T CB -0.548 68.308 68.868 -0.020 0.000 0.862 93 T HN 0.555 nan 8.240 nan 0.000 0.446 94 A N 0.983 123.779 122.820 -0.040 0.000 1.929 94 A HA 0.039 4.359 4.320 -0.001 0.000 0.216 94 A C 2.501 180.056 177.584 -0.049 0.000 1.176 94 A CA 1.493 53.505 52.037 -0.041 0.000 0.628 94 A CB -0.562 18.407 19.000 -0.051 0.000 0.816 94 A HN 0.518 nan 8.150 nan 0.000 0.444 95 V N -4.528 115.344 119.914 -0.069 0.000 3.608 95 V HA 0.607 4.726 4.120 -0.001 0.000 0.269 95 V C 1.059 177.146 176.094 -0.011 0.000 1.245 95 V CA 0.668 62.924 62.300 -0.074 0.000 1.138 95 V CB -0.280 31.459 31.823 -0.140 0.000 0.841 95 V HN 0.600 nan 8.190 nan 0.000 0.451 96 A N 1.796 124.614 122.820 -0.004 0.000 3.215 96 A HA 0.631 4.950 4.320 -0.001 0.000 0.320 96 A C -0.937 176.643 177.584 -0.008 0.000 1.084 96 A CA -0.991 51.056 52.037 0.018 0.000 0.969 96 A CB 0.088 19.015 19.000 -0.121 0.000 1.064 96 A HN 0.426 nan 8.150 nan 0.000 0.513 97 P HA -0.203 nan 4.420 nan 0.000 0.222 97 P C 0.815 178.167 177.300 0.087 0.000 1.147 97 P CA 1.255 64.397 63.100 0.071 0.000 0.790 97 P CB -0.204 31.540 31.700 0.074 0.000 0.780 98 H N -1.562 117.503 119.070 -0.009 0.000 2.547 98 H HA 0.238 4.793 4.556 -0.001 0.000 0.266 98 H C 0.585 175.912 175.328 -0.003 0.000 0.988 98 H CA -0.119 55.926 56.048 -0.005 0.000 1.147 98 H CB -0.692 29.068 29.762 -0.003 0.000 1.365 98 H HN 0.148 nan 8.280 nan 0.000 0.589 99 L N 1.183 122.167 121.223 -0.398 0.000 2.334 99 L HA 0.347 4.686 4.340 -0.001 0.000 0.273 99 L C -0.037 176.746 176.870 -0.145 0.000 1.013 99 L CA -1.278 53.372 54.840 -0.317 0.000 0.816 99 L CB 2.127 43.934 42.059 -0.421 0.000 1.278 99 L HN -0.091 nan 8.230 nan 0.000 0.431 100 K N 1.835 122.179 120.400 -0.094 0.000 2.234 100 K HA 0.457 4.776 4.320 -0.001 0.000 0.277 100 K C -1.210 175.360 176.600 -0.049 0.000 1.038 100 K CA -0.279 55.974 56.287 -0.056 0.000 0.888 100 K CB 1.128 33.605 32.500 -0.039 0.000 1.091 100 K HN 0.292 nan 8.250 nan 0.000 0.467 101 V N 5.199 125.092 119.914 -0.035 0.000 2.417 101 V HA 0.441 4.561 4.120 -0.001 0.000 0.291 101 V C -0.693 175.401 176.094 -0.001 0.000 1.024 101 V CA -0.975 61.314 62.300 -0.018 0.000 0.861 101 V CB 1.698 33.513 31.823 -0.013 0.000 0.985 101 V HN 0.499 nan 8.190 nan 0.000 0.436 102 V N 4.134 124.050 119.914 0.004 0.000 2.409 102 V HA 0.740 4.859 4.120 -0.001 0.000 0.291 102 V C 0.378 176.495 176.094 0.038 0.000 1.020 102 V CA -0.545 61.761 62.300 0.010 0.000 0.848 102 V CB 1.748 33.560 31.823 -0.019 0.000 0.990 102 V HN 0.987 nan 8.190 nan 0.000 0.430 103 A N 4.981 127.849 122.820 0.080 0.000 2.309 103 A HA 0.850 5.170 4.320 -0.001 0.000 0.298 103 A C -0.324 177.302 177.584 0.070 0.000 1.165 103 A CA -0.431 51.700 52.037 0.158 0.000 0.821 103 A CB 1.266 20.451 19.000 0.308 0.000 1.102 103 A HN 1.447 nan 8.150 nan 0.000 0.500 104 V N 0.908 120.862 119.914 0.067 0.000 2.735 104 V HA 0.977 5.097 4.120 -0.001 0.000 0.310 104 V C -0.960 175.120 176.094 -0.023 0.000 1.061 104 V CA -0.752 61.482 62.300 -0.111 0.000 0.913 104 V CB 0.767 32.646 31.823 0.094 0.000 1.005 104 V HN 1.364 nan 8.190 nan 0.000 0.428 105 Y N 1.743 122.084 120.300 0.067 0.000 2.779 105 Y HA 0.900 5.450 4.550 -0.001 0.000 0.340 105 Y C 0.257 176.169 175.900 0.021 0.000 1.252 105 Y CA -0.596 57.516 58.100 0.021 0.000 1.072 105 Y CB 0.541 39.011 38.460 0.017 0.000 1.343 105 Y HN 1.007 nan 8.280 nan 0.000 0.450 106 G N -0.423 108.512 108.800 0.225 0.000 2.508 106 G HA2 0.444 4.404 3.960 -0.001 0.000 0.278 106 G HA3 0.444 4.404 3.960 -0.001 0.000 0.278 106 G C 0.830 175.831 174.900 0.169 0.000 1.389 106 G CA -0.524 44.649 45.100 0.121 0.000 1.050 106 G HN 2.069 nan 8.290 nan 0.000 0.522 107 G N -2.481 106.366 108.800 0.078 0.000 2.143 107 G HA2 0.029 3.989 3.960 -0.001 0.000 0.249 107 G HA3 0.029 3.989 3.960 -0.001 0.000 0.249 107 G C 0.369 175.306 174.900 0.061 0.000 0.981 107 G CA 1.398 46.539 45.100 0.070 0.000 0.665 107 G HN 1.693 nan 8.290 nan 0.000 0.528 108 T N -1.917 112.651 114.554 0.024 0.000 2.749 108 T HA 0.663 5.013 4.350 -0.001 0.000 0.310 108 T C 0.891 175.530 174.700 -0.102 0.000 1.496 108 T CA 0.777 62.873 62.100 -0.008 0.000 1.006 108 T CB 0.933 69.834 68.868 0.054 0.000 1.457 108 T HN 1.482 nan 8.240 nan 0.000 0.497 109 G N 0.316 109.051 108.800 -0.108 0.000 2.631 109 G HA2 0.319 4.278 3.960 -0.001 0.000 0.271 109 G HA3 0.319 4.278 3.960 -0.001 0.000 0.271 109 G C -0.048 174.779 174.900 -0.122 0.000 1.302 109 G CA 0.135 45.120 45.100 -0.192 0.000 1.002 109 G HN 0.715 nan 8.290 nan 0.000 0.519 110 Y N 0.001 120.337 120.300 0.061 0.000 2.510 110 Y HA 0.153 4.702 4.550 -0.001 0.000 0.273 110 Y C 2.720 178.655 175.900 0.060 0.000 1.119 110 Y CA 0.221 58.401 58.100 0.133 0.000 1.286 110 Y CB -0.437 38.130 38.460 0.179 0.000 1.061 110 Y HN 0.493 nan 8.280 nan 0.000 0.542 111 G N 0.506 109.400 108.800 0.157 0.000 2.433 111 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.216 111 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.216 111 G C 1.836 176.754 174.900 0.029 0.000 1.186 111 G CA 0.717 45.867 45.100 0.082 0.000 0.779 111 G HN 0.114 nan 8.290 nan 0.000 0.543 112 K N 0.529 120.941 120.400 0.020 0.000 2.097 112 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 112 K C 2.630 179.209 176.600 -0.036 0.000 1.050 112 K CA 1.034 57.318 56.287 -0.006 0.000 0.938 112 K CB -0.508 31.992 32.500 0.001 0.000 0.718 112 K HN 0.455 nan 8.250 nan 0.000 0.442 113 Q N 0.674 120.451 119.800 -0.038 0.000 2.079 113 Q HA -0.077 4.263 4.340 -0.001 0.000 0.200 113 Q C 2.087 177.954 176.000 -0.222 0.000 0.974 113 Q CA 1.273 57.015 55.803 -0.102 0.000 0.840 113 Q CB -0.026 28.699 28.738 -0.022 0.000 0.898 113 Q HN 0.258 nan 8.270 nan 0.000 0.430 114 K N 0.790 121.048 120.400 -0.238 0.000 2.057 114 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 114 K C 1.957 178.453 176.600 -0.174 0.000 1.049 114 K CA 1.227 57.335 56.287 -0.298 0.000 0.931 114 K CB -0.038 32.340 32.500 -0.203 0.000 0.714 114 K HN 0.275 nan 8.250 nan 0.000 0.440 115 E N 0.594 120.733 120.200 -0.103 0.000 2.058 115 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 115 E C 2.095 178.651 176.600 -0.073 0.000 0.997 115 E CA 1.194 57.553 56.400 -0.070 0.000 0.801 115 E CB -0.155 29.520 29.700 -0.041 0.000 0.746 115 E HN 0.324 nan 8.360 nan 0.000 0.450 116 A N 1.192 123.965 122.820 -0.078 0.000 1.883 116 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 116 A C 2.211 179.744 177.584 -0.084 0.000 1.186 116 A CA 1.231 53.227 52.037 -0.069 0.000 0.624 116 A CB -0.689 18.275 19.000 -0.061 0.000 0.822 116 A HN 0.143 nan 8.150 nan 0.000 0.444 117 L N -0.789 120.358 121.223 -0.127 0.000 2.093 117 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 117 L C 2.536 179.344 176.870 -0.103 0.000 1.085 117 L CA 0.832 55.593 54.840 -0.131 0.000 0.755 117 L CB -0.479 41.455 42.059 -0.208 0.000 0.904 117 L HN 0.376 nan 8.230 nan 0.000 0.435 118 L N -0.656 120.505 121.223 -0.104 0.000 2.046 118 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 118 L C 2.782 179.619 176.870 -0.055 0.000 1.077 118 L CA 1.259 56.053 54.840 -0.076 0.000 0.747 118 L CB -0.502 41.513 42.059 -0.072 0.000 0.896 118 L HN 0.197 nan 8.230 nan 0.000 0.432 119 R N 0.065 120.535 120.500 -0.050 0.000 2.152 119 R HA 0.029 4.369 4.340 -0.001 0.000 0.232 119 R C 0.630 176.910 176.300 -0.034 0.000 1.117 119 R CA 0.703 56.781 56.100 -0.037 0.000 0.981 119 R CB -0.242 30.038 30.300 -0.033 0.000 0.870 119 R HN 0.469 nan 8.270 nan 0.000 0.451 120 G N -0.799 107.976 108.800 -0.040 0.000 2.528 120 G HA2 0.291 4.251 3.960 -0.001 0.000 0.681 120 G HA3 0.291 4.251 3.960 -0.001 0.000 0.681 120 G C -1.643 173.236 174.900 -0.036 0.000 1.340 120 G CA -0.556 44.523 45.100 -0.035 0.000 0.855 120 G HN 0.361 nan 8.290 nan 0.000 0.649 121 A N 0.625 123.425 122.820 -0.035 0.000 2.547 121 A HA 0.807 5.127 4.320 -0.001 0.000 0.297 121 A C 0.161 177.726 177.584 -0.031 0.000 1.056 121 A CA 0.156 52.173 52.037 -0.034 0.000 0.688 121 A CB 1.519 20.497 19.000 -0.037 0.000 1.282 121 A HN 0.522 nan 8.150 nan 0.000 0.400 122 D N 0.540 120.917 120.400 -0.037 0.000 2.324 122 D HA 0.346 4.985 4.640 -0.001 0.000 0.212 122 D C 0.736 177.016 176.300 -0.032 0.000 0.984 122 D CA 1.605 55.582 54.000 -0.039 0.000 0.885 122 D CB 0.721 41.482 40.800 -0.065 0.000 0.996 122 D HN 0.783 nan 8.370 nan 0.000 0.505 123 A N 0.564 123.365 122.820 -0.031 0.000 2.449 123 A HA 0.586 4.906 4.320 -0.001 0.000 0.302 123 A C -0.952 176.627 177.584 -0.007 0.000 1.048 123 A CA -0.514 51.515 52.037 -0.015 0.000 0.708 123 A CB 2.085 21.079 19.000 -0.010 0.000 1.274 123 A HN -0.096 nan 8.150 nan 0.000 0.410 124 V N 1.880 121.793 119.914 -0.001 0.000 2.495 124 V HA 0.545 4.664 4.120 -0.001 0.000 0.298 124 V C -0.536 175.568 176.094 0.017 0.000 1.031 124 V CA -0.513 61.792 62.300 0.008 0.000 0.871 124 V CB 1.734 33.559 31.823 0.004 0.000 0.988 124 V HN 0.684 nan 8.190 nan 0.000 0.432 125 V N 3.871 123.807 119.914 0.037 0.000 2.409 125 V HA 0.904 5.023 4.120 -0.001 0.000 0.291 125 V C 0.148 176.279 176.094 0.062 0.000 1.020 125 V CA -0.294 62.032 62.300 0.044 0.000 0.848 125 V CB 1.362 33.225 31.823 0.067 0.000 0.990 125 V HN 1.042 nan 8.190 nan 0.000 0.430 126 A N 3.099 125.936 122.820 0.028 0.000 2.515 126 A HA 0.872 5.191 4.320 -0.001 0.000 0.298 126 A C -0.057 177.507 177.584 -0.033 0.000 1.059 126 A CA -0.487 51.565 52.037 0.025 0.000 0.698 126 A CB 1.842 20.848 19.000 0.009 0.000 1.289 126 A HN 0.870 nan 8.150 nan 0.000 0.404 127 T N -0.050 114.478 114.554 -0.042 0.000 2.910 127 T HA 0.479 4.829 4.350 -0.001 0.000 0.293 127 T C -2.077 172.437 174.700 -0.311 0.000 1.015 127 T CA -1.275 60.712 62.100 -0.189 0.000 1.094 127 T CB 1.008 69.803 68.868 -0.122 0.000 0.968 127 T HN 0.247 nan 8.240 nan 0.000 0.521 128 P HA 0.067 nan 4.420 nan 0.000 0.217 128 P C 1.857 178.987 177.300 -0.284 0.000 1.151 128 P CA 0.888 63.710 63.100 -0.463 0.000 0.828 128 P CB -0.287 31.049 31.700 -0.607 0.000 0.788 129 G N 0.360 108.992 108.800 -0.279 0.000 2.459 129 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 129 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 129 G C 1.866 176.721 174.900 -0.075 0.000 1.183 129 G CA 0.875 45.979 45.100 0.008 0.000 0.776 129 G HN 0.154 nan 8.290 nan 0.000 0.552 130 R N 1.150 121.577 120.500 -0.121 0.000 2.081 130 R HA 0.104 4.444 4.340 -0.001 0.000 0.235 130 R C 2.771 178.893 176.300 -0.297 0.000 1.131 130 R CA 1.853 57.812 56.100 -0.235 0.000 0.960 130 R CB -0.955 29.245 30.300 -0.167 0.000 0.856 130 R HN 0.258 nan 8.270 nan 0.000 0.436 131 A N 0.367 123.105 122.820 -0.138 0.000 1.902 131 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 131 A C 2.050 179.611 177.584 -0.039 0.000 1.181 131 A CA 1.529 53.543 52.037 -0.038 0.000 0.623 131 A CB -0.725 18.253 19.000 -0.036 0.000 0.818 131 A HN 0.356 nan 8.150 nan 0.000 0.443 132 L N 0.081 121.264 121.223 -0.066 0.000 2.093 132 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 132 L C 1.968 178.806 176.870 -0.054 0.000 1.085 132 L CA 2.414 57.232 54.840 -0.036 0.000 0.755 132 L CB -0.707 41.341 42.059 -0.018 0.000 0.904 132 L HN 0.447 nan 8.230 nan 0.000 0.435 133 D N -1.051 119.275 120.400 -0.122 0.000 2.126 133 D HA -0.290 4.350 4.640 -0.001 0.000 0.190 133 D C 2.083 178.294 176.300 -0.148 0.000 1.001 133 D CA 1.846 55.735 54.000 -0.185 0.000 0.841 133 D CB -0.159 40.450 40.800 -0.318 0.000 0.949 133 D HN 0.413 nan 8.370 nan 0.000 0.446 134 Y N 0.114 120.348 120.300 -0.110 0.000 2.293 134 Y HA -0.029 4.520 4.550 -0.001 0.000 0.291 134 Y C 2.161 178.008 175.900 -0.087 0.000 1.137 134 Y CA 0.227 58.252 58.100 -0.125 0.000 1.202 134 Y CB -0.882 37.516 38.460 -0.103 0.000 0.990 134 Y HN 0.036 nan 8.280 nan 0.000 0.537 135 L N 0.532 121.808 121.223 0.088 0.000 1.994 135 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 135 L C 2.332 179.213 176.870 0.019 0.000 1.071 135 L CA 1.733 56.597 54.840 0.039 0.000 0.745 135 L CB -0.510 41.562 42.059 0.022 0.000 0.892 135 L HN 0.005 nan 8.230 nan 0.000 0.431 136 R N -0.811 119.693 120.500 0.006 0.000 2.091 136 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 136 R C 2.203 178.497 176.300 -0.010 0.000 1.136 136 R CA 1.875 57.972 56.100 -0.005 0.000 0.959 136 R CB -0.435 29.857 30.300 -0.015 0.000 0.856 136 R HN 0.577 nan 8.270 nan 0.000 0.437 137 Q N -0.777 119.016 119.800 -0.012 0.000 2.364 137 Q HA -0.007 4.333 4.340 -0.001 0.000 0.207 137 Q C 1.028 177.017 176.000 -0.018 0.000 0.970 137 Q CA 0.844 56.634 55.803 -0.023 0.000 0.888 137 Q CB 0.381 29.100 28.738 -0.032 0.000 0.951 137 Q HN 0.635 nan 8.270 nan 0.000 0.469 138 G N -0.348 108.447 108.800 -0.009 0.000 2.157 138 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.248 138 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.248 138 G C 0.739 175.619 174.900 -0.033 0.000 0.979 138 G CA 0.313 45.403 45.100 -0.017 0.000 0.650 138 G HN 0.270 nan 8.290 nan 0.000 0.529 139 V N -0.315 119.573 119.914 -0.044 0.000 2.599 139 V HA 0.322 4.441 4.120 -0.001 0.000 0.245 139 V C 1.295 177.325 176.094 -0.106 0.000 1.046 139 V CA 1.442 63.677 62.300 -0.108 0.000 1.065 139 V CB 0.113 31.811 31.823 -0.207 0.000 0.703 139 V HN 0.415 nan 8.190 nan 0.000 0.464 140 L N 1.763 122.959 121.223 -0.043 0.000 2.257 140 L HA 0.485 4.825 4.340 -0.001 0.000 0.290 140 L C -0.671 176.194 176.870 -0.009 0.000 1.044 140 L CA 0.071 54.900 54.840 -0.019 0.000 0.810 140 L CB 0.702 42.793 42.059 0.054 0.000 1.193 140 L HN 0.071 nan 8.230 nan 0.000 0.425 141 D N 4.813 125.201 120.400 -0.020 0.000 2.303 141 D HA 0.245 4.885 4.640 -0.001 0.000 0.236 141 D C 0.271 176.567 176.300 -0.008 0.000 1.068 141 D CA -0.169 53.823 54.000 -0.013 0.000 0.830 141 D CB 1.290 42.079 40.800 -0.018 0.000 1.109 141 D HN 0.655 nan 8.370 nan 0.000 0.496 142 L N 2.781 124.003 121.223 -0.002 0.000 2.728 142 L HA 0.033 4.373 4.340 -0.001 0.000 0.238 142 L C 2.062 178.933 176.870 0.003 0.000 1.143 142 L CA -0.043 54.797 54.840 -0.000 0.000 0.937 142 L CB 0.154 42.214 42.059 0.002 0.000 1.225 142 L HN 0.328 nan 8.230 nan 0.000 0.507 143 S N -0.343 115.359 115.700 0.002 0.000 2.507 143 S HA -0.053 4.416 4.470 -0.001 0.000 0.235 143 S C 1.709 176.312 174.600 0.005 0.000 0.988 143 S CA 0.471 58.674 58.200 0.005 0.000 0.944 143 S CB -0.068 63.134 63.200 0.003 0.000 0.762 143 S HN 0.383 nan 8.310 nan 0.000 0.526 144 R N 0.678 121.180 120.500 0.003 0.000 2.472 144 R HA 0.360 4.700 4.340 -0.001 0.000 0.279 144 R C -0.412 175.892 176.300 0.005 0.000 0.953 144 R CA -0.095 56.007 56.100 0.004 0.000 1.088 144 R CB 0.175 30.476 30.300 0.001 0.000 1.197 144 R HN 0.315 nan 8.270 nan 0.000 0.536 145 V N 2.479 122.396 119.914 0.005 0.000 2.493 145 V HA -0.057 4.063 4.120 -0.001 0.000 0.292 145 V C 1.304 177.404 176.094 0.010 0.000 1.016 145 V CA 0.872 63.175 62.300 0.005 0.000 1.097 145 V CB 0.768 32.591 31.823 0.001 0.000 0.947 145 V HN 0.280 nan 8.190 nan 0.000 0.479 146 E N 3.174 123.382 120.200 0.013 0.000 2.340 146 E HA 0.169 4.519 4.350 -0.001 0.000 0.198 146 E C -0.383 176.230 176.600 0.021 0.000 0.961 146 E CA 0.283 56.694 56.400 0.018 0.000 0.905 146 E CB 1.069 30.782 29.700 0.022 0.000 0.884 146 E HN 0.542 nan 8.360 nan 0.000 0.491 147 V N 1.151 121.077 119.914 0.019 0.000 2.569 147 V HA 0.568 4.688 4.120 -0.001 0.000 0.301 147 V C -0.900 175.195 176.094 0.002 0.000 1.044 147 V CA -0.942 61.371 62.300 0.021 0.000 0.874 147 V CB 1.617 33.464 31.823 0.041 0.000 1.002 147 V HN 0.101 nan 8.190 nan 0.000 0.424 148 A N 4.502 127.316 122.820 -0.011 0.000 2.331 148 A HA 0.925 5.244 4.320 -0.001 0.000 0.320 148 A C -0.893 176.651 177.584 -0.067 0.000 1.138 148 A CA -0.587 51.424 52.037 -0.043 0.000 0.790 148 A CB 1.642 20.614 19.000 -0.046 0.000 1.206 148 A HN 0.735 nan 8.150 nan 0.000 0.470 149 V N 3.428 123.265 119.914 -0.128 0.000 2.540 149 V HA 0.393 4.513 4.120 -0.001 0.000 0.302 149 V C -0.412 175.558 176.094 -0.208 0.000 1.035 149 V CA -0.351 61.821 62.300 -0.212 0.000 0.873 149 V CB 1.538 33.051 31.823 -0.517 0.000 0.992 149 V HN 0.760 nan 8.190 nan 0.000 0.428 150 L N 3.917 125.058 121.223 -0.137 0.000 2.277 150 L HA 0.517 4.857 4.340 -0.001 0.000 0.284 150 L C -0.566 176.285 176.870 -0.032 0.000 1.028 150 L CA -0.289 54.498 54.840 -0.088 0.000 0.835 150 L CB 1.234 43.246 42.059 -0.079 0.000 1.215 150 L HN 0.570 nan 8.230 nan 0.000 0.425 151 D N 4.026 124.383 120.400 -0.072 0.000 2.232 151 D HA 0.147 4.787 4.640 -0.001 0.000 0.242 151 D C 0.015 176.367 176.300 0.087 0.000 1.093 151 D CA -0.056 53.945 54.000 0.000 0.000 0.845 151 D CB 0.867 41.616 40.800 -0.084 0.000 1.124 151 D HN 0.502 nan 8.370 nan 0.000 0.467 152 E N 1.956 122.245 120.200 0.147 0.000 2.240 152 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 152 E C 0.600 177.299 176.600 0.166 0.000 1.385 152 E CA 0.376 56.864 56.400 0.147 0.000 0.686 152 E CB -1.060 28.712 29.700 0.120 0.000 1.125 152 E HN 0.535 nan 8.360 nan 0.000 0.359 153 A N 1.657 124.584 122.820 0.177 0.000 1.978 153 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 153 A C 1.826 179.625 177.584 0.358 0.000 1.170 153 A CA 2.082 54.275 52.037 0.259 0.000 0.636 153 A CB -0.200 18.872 19.000 0.121 0.000 0.810 153 A HN 0.579 nan 8.150 nan 0.000 0.448 154 D N -0.457 120.085 120.400 0.236 0.000 2.183 154 D HA -0.159 4.481 4.640 -0.001 0.000 0.203 154 D C 1.683 178.075 176.300 0.153 0.000 0.969 154 D CA 1.286 55.411 54.000 0.208 0.000 0.842 154 D CB -0.677 40.210 40.800 0.145 0.000 0.957 154 D HN 0.667 nan 8.370 nan 0.000 0.484 155 E N -0.207 120.078 120.200 0.141 0.000 2.107 155 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 155 E C 2.115 178.796 176.600 0.135 0.000 0.982 155 E CA 0.504 56.971 56.400 0.112 0.000 0.809 155 E CB -0.075 29.687 29.700 0.103 0.000 0.756 155 E HN 0.206 nan 8.360 nan 0.000 0.459 156 M N 0.163 119.883 119.600 0.200 0.000 2.213 156 M HA -0.149 4.331 4.480 -0.001 0.000 0.263 156 M C 2.271 178.603 176.300 0.053 0.000 1.062 156 M CA 0.740 56.197 55.300 0.261 0.000 1.105 156 M CB -0.099 32.691 32.600 0.315 0.000 1.385 156 M HN 0.226 nan 8.290 nan 0.000 0.417 157 L N -0.373 120.827 121.223 -0.040 0.000 2.027 157 L HA -0.129 4.211 4.340 -0.001 0.000 0.206 157 L C 2.539 179.298 176.870 -0.185 0.000 1.074 157 L CA 1.948 56.610 54.840 -0.296 0.000 0.745 157 L CB -0.777 41.225 42.059 -0.095 0.000 0.898 157 L HN 0.199 nan 8.230 nan 0.000 0.433 158 S N -1.507 114.152 115.700 -0.068 0.000 2.474 158 S HA -0.100 4.369 4.470 -0.001 0.000 0.235 158 S C 1.772 176.308 174.600 -0.106 0.000 0.997 158 S CA 0.966 59.126 58.200 -0.066 0.000 0.949 158 S CB -0.255 62.937 63.200 -0.013 0.000 0.766 158 S HN 0.511 nan 8.310 nan 0.000 0.517 159 M N 0.009 119.530 119.600 -0.131 0.000 2.428 159 M HA 0.248 4.728 4.480 -0.001 0.000 0.239 159 M C 1.206 177.199 176.300 -0.511 0.000 1.121 159 M CA 0.573 55.721 55.300 -0.253 0.000 1.019 159 M CB 0.576 33.085 32.600 -0.151 0.000 1.485 159 M HN 0.482 nan 8.290 nan 0.000 0.484 160 G N 0.524 109.074 108.800 -0.418 0.000 2.142 160 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.225 160 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.225 160 G C -0.003 174.626 174.900 -0.451 0.000 1.015 160 G CA -0.431 44.413 45.100 -0.426 0.000 0.716 160 G HN 0.426 nan 8.290 nan 0.000 0.508 161 F N 0.980 120.808 119.950 -0.204 0.000 2.660 161 F HA 0.329 4.856 4.527 -0.001 0.000 0.297 161 F C 1.886 177.568 175.800 -0.198 0.000 1.132 161 F CA 0.193 58.103 58.000 -0.149 0.000 1.372 161 F CB 0.221 39.177 39.000 -0.073 0.000 1.003 161 F HN 0.275 nan 8.300 nan 0.000 0.524 162 E N 0.673 120.712 120.200 -0.269 0.000 2.049 162 E HA -0.236 4.114 4.350 -0.001 0.000 0.198 162 E C 1.860 178.499 176.600 0.065 0.000 1.007 162 E CA 1.979 58.172 56.400 -0.344 0.000 0.809 162 E CB -0.286 29.035 29.700 -0.633 0.000 0.749 162 E HN 0.474 nan 8.360 nan 0.000 0.450 163 E N 0.552 120.771 120.200 0.032 0.000 2.110 163 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 163 E C 2.060 178.719 176.600 0.099 0.000 0.988 163 E CA 1.171 57.620 56.400 0.082 0.000 0.804 163 E CB -0.101 29.626 29.700 0.045 0.000 0.745 163 E HN 0.249 nan 8.360 nan 0.000 0.458 164 E N 0.585 120.852 120.200 0.112 0.000 2.051 164 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 164 E C 2.175 178.816 176.600 0.068 0.000 0.991 164 E CA 0.929 57.387 56.400 0.096 0.000 0.799 164 E CB -0.207 29.578 29.700 0.141 0.000 0.748 164 E HN 0.017 nan 8.360 nan 0.000 0.449 165 V N 1.384 121.368 119.914 0.117 0.000 2.255 165 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 165 V C 2.024 178.113 176.094 -0.009 0.000 1.051 165 V CA 2.115 64.470 62.300 0.092 0.000 1.018 165 V CB -0.507 31.491 31.823 0.291 0.000 0.641 165 V HN 0.288 nan 8.190 nan 0.000 0.445 166 E N 0.228 120.467 120.200 0.065 0.000 2.110 166 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 166 E C 2.303 178.907 176.600 0.006 0.000 0.988 166 E CA 1.290 57.669 56.400 -0.035 0.000 0.804 166 E CB -0.325 29.501 29.700 0.209 0.000 0.745 166 E HN 0.615 nan 8.360 nan 0.000 0.458 167 A N 1.284 124.133 122.820 0.049 0.000 1.898 167 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 167 A C 2.214 179.809 177.584 0.018 0.000 1.181 167 A CA 0.987 53.054 52.037 0.050 0.000 0.620 167 A CB -0.592 18.437 19.000 0.047 0.000 0.819 167 A HN 0.110 nan 8.150 nan 0.000 0.442 168 L N -0.671 120.543 121.223 -0.014 0.000 2.017 168 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 168 L C 2.579 179.420 176.870 -0.049 0.000 1.073 168 L CA 1.137 55.958 54.840 -0.031 0.000 0.745 168 L CB -0.519 41.513 42.059 -0.046 0.000 0.894 168 L HN 0.364 nan 8.230 nan 0.000 0.432 169 L N -1.111 120.035 121.223 -0.129 0.000 2.046 169 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 169 L C 2.661 179.550 176.870 0.032 0.000 1.077 169 L CA 1.076 55.819 54.840 -0.163 0.000 0.747 169 L CB -0.474 41.230 42.059 -0.593 0.000 0.896 169 L HN 0.187 nan 8.230 nan 0.000 0.432 170 S N -0.178 115.588 115.700 0.109 0.000 2.419 170 S HA -0.122 4.348 4.470 -0.001 0.000 0.233 170 S C 1.941 176.597 174.600 0.093 0.000 1.016 170 S CA 1.096 59.406 58.200 0.184 0.000 0.974 170 S CB -0.184 63.130 63.200 0.190 0.000 0.786 170 S HN 0.498 nan 8.310 nan 0.000 0.492 171 A N 1.306 124.158 122.820 0.054 0.000 2.208 171 A HA 0.163 4.482 4.320 -0.001 0.000 0.209 171 A C 1.320 178.921 177.584 0.028 0.000 1.161 171 A CA 0.548 52.605 52.037 0.034 0.000 0.782 171 A CB -0.451 18.562 19.000 0.022 0.000 0.816 171 A HN 0.513 nan 8.150 nan 0.000 0.477 172 T N -1.836 112.737 114.554 0.031 0.000 2.918 172 T HA 0.542 4.892 4.350 -0.001 0.000 0.283 172 T C -3.026 171.695 174.700 0.035 0.000 1.001 172 T CA -2.207 59.908 62.100 0.025 0.000 1.041 172 T CB 1.041 69.918 68.868 0.015 0.000 1.028 172 T HN -0.028 nan 8.240 nan 0.000 0.511 173 P HA 0.206 nan 4.420 nan 0.000 0.271 173 P C -1.743 175.576 177.300 0.031 0.000 1.216 173 P CA -1.605 61.510 63.100 0.025 0.000 0.771 173 P CB 0.184 31.895 31.700 0.018 0.000 0.864 174 P HA -0.119 nan 4.420 nan 0.000 0.234 174 P C 0.942 178.254 177.300 0.020 0.000 1.167 174 P CA 0.975 64.092 63.100 0.029 0.000 0.763 174 P CB -0.122 31.589 31.700 0.017 0.000 0.835 175 S N -0.012 115.699 115.700 0.017 0.000 2.481 175 S HA -0.112 4.357 4.470 -0.001 0.000 0.231 175 S C 1.304 175.914 174.600 0.017 0.000 0.996 175 S CA -0.365 57.844 58.200 0.015 0.000 0.942 175 S CB -1.030 62.178 63.200 0.013 0.000 0.768 175 S HN 0.304 nan 8.310 nan 0.000 0.520 176 R N 1.290 121.802 120.500 0.021 0.000 2.861 176 R HA 0.147 4.487 4.340 -0.001 0.000 0.268 176 R C 0.070 176.382 176.300 0.021 0.000 1.027 176 R CA -0.385 55.728 56.100 0.021 0.000 1.163 176 R CB 0.161 30.473 30.300 0.021 0.000 1.060 176 R HN 0.390 nan 8.270 nan 0.000 0.483 177 Q N 0.926 120.739 119.800 0.022 0.000 2.243 177 Q HA 0.190 4.530 4.340 -0.001 0.000 0.252 177 Q C -1.179 174.831 176.000 0.017 0.000 0.909 177 Q CA -0.373 55.443 55.803 0.022 0.000 0.922 177 Q CB 1.563 30.321 28.738 0.033 0.000 1.215 177 Q HN 0.698 nan 8.270 nan 0.000 0.427 178 T N 4.768 119.327 114.554 0.008 0.000 2.848 178 T HA 0.514 4.864 4.350 -0.001 0.000 0.285 178 T C -0.773 173.913 174.700 -0.022 0.000 0.995 178 T CA -0.565 61.529 62.100 -0.009 0.000 0.970 178 T CB 0.633 69.495 68.868 -0.010 0.000 0.976 178 T HN 0.507 nan 8.240 nan 0.000 0.441 179 L N 3.474 124.685 121.223 -0.021 0.000 2.341 179 L HA 0.697 5.037 4.340 -0.001 0.000 0.278 179 L C -0.815 176.003 176.870 -0.087 0.000 1.005 179 L CA -0.968 53.847 54.840 -0.041 0.000 0.818 179 L CB 2.027 44.170 42.059 0.140 0.000 1.259 179 L HN 0.419 nan 8.230 nan 0.000 0.418 180 L N 2.891 123.967 121.223 -0.243 0.000 2.376 180 L HA 0.618 4.957 4.340 -0.001 0.000 0.275 180 L C -1.592 175.052 176.870 -0.377 0.000 0.987 180 L CA -0.228 54.495 54.840 -0.196 0.000 0.828 180 L CB 1.493 43.444 42.059 -0.179 0.000 1.249 180 L HN 0.382 nan 8.230 nan 0.000 0.409 181 F N 3.336 123.271 119.950 -0.025 0.000 2.467 181 F HA 0.622 5.149 4.527 -0.000 0.000 0.336 181 F C 0.198 176.017 175.800 0.033 0.000 1.123 181 F CA -0.474 57.544 58.000 0.031 0.000 0.964 181 F CB 2.187 41.243 39.000 0.094 0.000 1.136 181 F HN 0.363 nan 8.300 nan 0.000 0.447 182 S N 1.479 117.277 115.700 0.164 0.000 2.616 182 S HA 0.554 5.024 4.470 -0.001 0.000 0.276 182 S C 0.386 175.048 174.600 0.104 0.000 1.159 182 S CA -0.077 58.199 58.200 0.125 0.000 1.000 182 S CB 1.029 64.278 63.200 0.081 0.000 1.117 182 S HN 0.820 nan 8.310 nan 0.000 0.464 183 A N 3.287 126.172 122.820 0.109 0.000 1.892 183 A HA 0.083 4.402 4.320 -0.001 0.000 0.218 183 A C 1.424 179.048 177.584 0.067 0.000 1.188 183 A CA 2.231 54.319 52.037 0.086 0.000 0.631 183 A CB -1.006 18.041 19.000 0.078 0.000 0.822 183 A HN 1.171 nan 8.150 nan 0.000 0.447 184 T N -3.938 110.657 114.554 0.069 0.000 2.950 184 T HA 0.605 4.955 4.350 -0.001 0.000 0.288 184 T C -0.482 174.255 174.700 0.061 0.000 1.035 184 T CA -0.702 61.433 62.100 0.058 0.000 1.028 184 T CB 1.492 70.395 68.868 0.058 0.000 1.109 184 T HN 0.278 nan 8.240 nan 0.000 0.514 185 L N 2.663 123.916 121.223 0.050 0.000 2.556 185 L HA 0.396 4.736 4.340 -0.001 0.000 0.243 185 L C -2.157 174.745 176.870 0.053 0.000 1.331 185 L CA -2.000 52.864 54.840 0.040 0.000 0.927 185 L CB 1.147 43.216 42.059 0.016 0.000 1.219 185 L HN 0.651 nan 8.230 nan 0.000 0.490 186 P HA 0.064 nan 4.420 nan 0.000 0.275 186 P C 0.801 178.168 177.300 0.111 0.000 1.266 186 P CA -0.218 62.943 63.100 0.101 0.000 0.793 186 P CB 1.181 32.962 31.700 0.136 0.000 1.074 187 S N -0.309 115.458 115.700 0.112 0.000 2.389 187 S HA -0.223 4.246 4.470 -0.001 0.000 0.231 187 S C 1.634 176.331 174.600 0.162 0.000 1.052 187 S CA 1.682 59.949 58.200 0.112 0.000 1.053 187 S CB -1.050 62.213 63.200 0.106 0.000 0.886 187 S HN 0.609 nan 8.310 nan 0.000 0.456 188 W N 2.076 123.392 121.300 0.025 0.000 2.355 188 W HA 0.003 4.662 4.660 -0.001 0.000 0.309 188 W C 2.561 179.103 176.519 0.038 0.000 1.206 188 W CA 1.529 58.895 57.345 0.034 0.000 1.284 188 W CB -1.129 28.351 29.460 0.033 0.000 1.145 188 W HN 0.377 nan 8.180 nan 0.000 0.502 189 A N 0.666 123.465 122.820 -0.036 0.000 1.917 189 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 189 A C 2.021 179.497 177.584 -0.181 0.000 1.182 189 A CA 2.326 54.240 52.037 -0.206 0.000 0.633 189 A CB -0.769 18.199 19.000 -0.054 0.000 0.819 189 A HN 0.414 nan 8.150 nan 0.000 0.448 190 K N -1.002 119.352 120.400 -0.077 0.000 2.057 190 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 190 K C 2.370 178.929 176.600 -0.068 0.000 1.049 190 K CA 1.301 57.554 56.287 -0.057 0.000 0.931 190 K CB -0.201 32.291 32.500 -0.014 0.000 0.714 190 K HN 0.432 nan 8.250 nan 0.000 0.440 191 R N 1.282 121.744 120.500 -0.063 0.000 2.083 191 R HA -0.103 4.237 4.340 -0.001 0.000 0.237 191 R C 2.345 178.595 176.300 -0.084 0.000 1.137 191 R CA 1.186 57.259 56.100 -0.046 0.000 0.951 191 R CB -0.267 30.048 30.300 0.025 0.000 0.851 191 R HN 0.146 nan 8.270 nan 0.000 0.434 192 L N -0.072 121.022 121.223 -0.214 0.000 2.012 192 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 192 L C 2.696 179.542 176.870 -0.040 0.000 1.073 192 L CA 1.379 56.132 54.840 -0.144 0.000 0.748 192 L CB -0.624 41.155 42.059 -0.468 0.000 0.891 192 L HN 0.326 nan 8.230 nan 0.000 0.431 193 A N -0.513 122.247 122.820 -0.100 0.000 1.883 193 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 193 A C 2.317 179.870 177.584 -0.052 0.000 1.186 193 A CA 1.904 53.900 52.037 -0.069 0.000 0.624 193 A CB -0.506 18.448 19.000 -0.077 0.000 0.822 193 A HN 0.380 nan 8.150 nan 0.000 0.444 194 E N -0.272 119.892 120.200 -0.060 0.000 2.047 194 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 194 E C 2.095 178.632 176.600 -0.105 0.000 0.987 194 E CA 0.916 57.276 56.400 -0.067 0.000 0.799 194 E CB -0.161 29.505 29.700 -0.057 0.000 0.752 194 E HN 0.408 nan 8.360 nan 0.000 0.449 195 R N -0.935 119.477 120.500 -0.146 0.000 2.210 195 R HA -0.016 4.324 4.340 -0.001 0.000 0.203 195 R C 1.029 176.989 176.300 -0.566 0.000 1.010 195 R CA 0.582 56.466 56.100 -0.361 0.000 1.008 195 R CB -0.110 29.921 30.300 -0.448 0.000 0.923 195 R HN 0.285 nan 8.270 nan 0.000 0.469 196 Y N -1.414 118.843 120.300 -0.073 0.000 2.563 196 Y HA 0.405 4.956 4.550 0.000 0.000 0.250 196 Y C 0.507 176.367 175.900 -0.066 0.000 1.126 196 Y CA -0.209 57.851 58.100 -0.067 0.000 1.231 196 Y CB 0.729 39.138 38.460 -0.085 0.000 1.288 196 Y HN -0.210 nan 8.280 nan 0.000 0.537 197 M N -0.158 119.462 119.600 0.033 0.000 2.619 197 M HA 0.420 4.900 4.480 -0.001 0.000 0.297 197 M C -0.960 175.330 176.300 -0.016 0.000 1.229 197 M CA -0.789 54.514 55.300 0.005 0.000 0.860 197 M CB 2.671 35.259 32.600 -0.019 0.000 1.741 197 M HN -0.188 nan 8.290 nan 0.000 0.462 198 K N 1.745 122.136 120.400 -0.014 0.000 2.357 198 K HA 0.360 4.679 4.320 -0.001 0.000 0.251 198 K C -0.847 175.742 176.600 -0.018 0.000 1.069 198 K CA -0.289 55.989 56.287 -0.016 0.000 0.994 198 K CB -0.122 32.373 32.500 -0.008 0.000 1.411 198 K HN 0.688 nan 8.250 nan 0.000 0.450 199 N N 1.704 120.390 118.700 -0.023 0.000 2.714 199 N HA -0.155 4.585 4.740 -0.001 0.000 0.252 199 N C -2.552 172.944 175.510 -0.023 0.000 1.014 199 N CA -0.073 52.964 53.050 -0.022 0.000 0.735 199 N CB -1.014 37.464 38.487 -0.015 0.000 0.924 199 N HN 0.442 nan 8.380 nan 0.000 0.540 200 P HA 0.063 nan 4.420 nan 0.000 0.268 200 P C 0.223 177.500 177.300 -0.038 0.000 1.205 200 P CA -0.057 63.019 63.100 -0.040 0.000 0.771 200 P CB 0.917 32.581 31.700 -0.060 0.000 0.858 201 V N 4.012 123.905 119.914 -0.034 0.000 2.686 201 V HA 0.036 4.155 4.120 -0.001 0.000 0.295 201 V C 0.792 176.857 176.094 -0.047 0.000 1.055 201 V CA -0.237 62.046 62.300 -0.029 0.000 1.050 201 V CB 0.833 32.647 31.823 -0.014 0.000 0.984 201 V HN 0.444 nan 8.190 nan 0.000 0.482 202 L N 6.386 127.585 121.223 -0.040 0.000 2.282 202 L HA 0.574 4.914 4.340 -0.001 0.000 0.288 202 L C -0.632 176.218 176.870 -0.032 0.000 1.033 202 L CA 0.246 55.057 54.840 -0.048 0.000 0.807 202 L CB 0.963 43.000 42.059 -0.038 0.000 1.209 202 L HN 0.390 nan 8.230 nan 0.000 0.423 203 I N 4.841 125.388 120.570 -0.039 0.000 2.389 203 I HA 0.423 4.592 4.170 -0.001 0.000 0.288 203 I C -0.590 175.527 176.117 -0.001 0.000 0.999 203 I CA -0.494 60.801 61.300 -0.009 0.000 1.129 203 I CB 1.135 39.139 38.000 0.008 0.000 1.288 203 I HN 0.657 nan 8.210 nan 0.000 0.444 204 N N 6.234 124.941 118.700 0.012 0.000 2.448 204 N HA 0.387 5.127 4.740 -0.001 0.000 0.279 204 N C -1.062 174.465 175.510 0.028 0.000 1.025 204 N CA -0.486 52.576 53.050 0.020 0.000 0.898 204 N CB 1.916 40.410 38.487 0.012 0.000 1.303 204 N HN 0.355 nan 8.380 nan 0.000 0.495 205 V N 2.373 122.311 119.914 0.039 0.000 2.368 205 V HA 0.567 4.686 4.120 -0.001 0.000 0.266 205 V C 0.299 176.412 176.094 0.032 0.000 1.045 205 V CA -0.640 61.682 62.300 0.037 0.000 0.899 205 V CB -0.257 31.593 31.823 0.045 0.000 1.006 205 V HN 0.456 nan 8.190 nan 0.000 0.470 206 I N 5.816 126.401 120.570 0.025 0.000 2.365 206 I HA 0.648 4.817 4.170 -0.001 0.000 0.291 206 I C 0.399 176.528 176.117 0.020 0.000 1.004 206 I CA -0.043 61.270 61.300 0.022 0.000 1.311 206 I CB 0.849 38.859 38.000 0.018 0.000 1.401 206 I HN 0.813 nan 8.210 nan 0.000 0.491 207 K N 0.000 120.412 120.400 0.020 0.000 2.780 207 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 207 K CA 0.000 56.297 56.287 0.017 0.000 0.838 207 K CB 0.000 32.509 32.500 0.015 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543