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 2x7f_1_D DATA FIRST_RESID 17 DATA SEQUENCE ALRDPXXXXX XXXXXXXXXX XXVYKGRHVK TGQLAAIKVM DXXXXXXEEI DATA SEQUENCE KQEINMLKKY SHHRNIATYY GAFIXXXXXX XXDQLWLVME FCGAGSVTDL DATA SEQUENCE IKNTKGNTLK EEWIAYICRE ILRGLSHLHQ HKVIHRDIKG QNVLLTENAE DATA SEQUENCE VKLVDFGVSX XXXXXXXXXX XXXXTPYWMA PEVIAXXXXX XXXYDFKSDL DATA SEQUENCE WSLGITAIEM AEGAPPLCDM HPMRALFLIP RNPAPRLKSK KWSKKFQSFI DATA SEQUENCE ESCLVKNHSQ RPATEQLMKH PFIRDQPNER QVRIQLKDHI 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.587 177.584 0.006 0.000 1.274 17 A CA 0.000 52.040 52.037 0.004 0.000 0.836 17 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 18 L N 0.769 121.995 121.223 0.005 0.000 2.322 18 L HA 1.001 5.334 4.340 -0.010 0.000 0.279 18 L C 0.773 177.632 176.870 -0.018 0.000 1.036 18 L CA -0.444 54.400 54.840 0.006 0.000 0.807 18 L CB 0.305 42.377 42.059 0.022 0.000 1.226 18 L HN 1.899 nan 8.230 nan 0.000 0.433 19 R N 1.659 122.146 120.500 -0.023 0.000 2.343 19 R HA 0.499 4.833 4.340 -0.010 0.000 0.326 19 R C 0.234 176.485 176.300 -0.083 0.000 1.055 19 R CA 0.353 56.426 56.100 -0.045 0.000 0.961 19 R CB -1.617 28.660 30.300 -0.037 0.000 0.978 19 R HN 1.843 nan 8.270 nan 0.000 0.443 20 D N 4.215 124.550 120.400 -0.108 0.000 2.414 20 D HA 0.429 5.063 4.640 -0.010 0.000 0.242 20 D C -0.802 175.365 176.300 -0.223 0.000 1.129 20 D CA -0.602 53.289 54.000 -0.181 0.000 0.885 20 D CB 0.236 40.942 40.800 -0.157 0.000 1.198 20 D HN 0.726 nan 8.370 nan 0.000 0.437 40 Y N 1.038 121.268 120.300 -0.118 0.000 2.496 40 Y HA 0.849 5.393 4.550 -0.010 0.000 0.331 40 Y C 0.320 176.159 175.900 -0.101 0.000 1.140 40 Y CA -0.887 57.142 58.100 -0.120 0.000 1.166 40 Y CB 1.609 39.943 38.460 -0.210 0.000 1.249 40 Y HN 0.587 nan 8.280 nan 0.000 0.479 41 K N 1.625 121.954 120.400 -0.119 0.000 2.285 41 K HA 0.588 4.902 4.320 -0.010 0.000 0.286 41 K C 0.077 176.521 176.600 -0.259 0.000 1.072 41 K CA 0.248 56.360 56.287 -0.292 0.000 0.913 41 K CB 0.341 32.639 32.500 -0.336 0.000 1.067 41 K HN 1.870 nan 8.250 nan 0.000 0.479 42 G N 1.430 110.082 108.800 -0.248 0.000 2.489 42 G HA2 0.694 4.648 3.960 -0.010 0.000 0.327 42 G HA3 0.694 4.648 3.960 -0.010 0.000 0.327 42 G C -0.662 174.168 174.900 -0.118 0.000 1.189 42 G CA -0.739 44.292 45.100 -0.114 0.000 0.962 42 G HN 0.990 nan 8.290 nan 0.000 0.486 43 R N -1.849 118.627 120.500 -0.039 0.000 2.621 43 R HA 0.749 5.083 4.340 -0.010 0.000 0.292 43 R C 0.215 176.516 176.300 0.001 0.000 0.969 43 R CA -0.052 56.027 56.100 -0.034 0.000 0.887 43 R CB -0.690 29.587 30.300 -0.037 0.000 1.180 43 R HN 1.843 nan 8.270 nan 0.000 0.450 44 H N 0.397 119.463 119.070 -0.007 0.000 3.070 44 H HA 0.487 5.037 4.556 -0.010 0.000 0.313 44 H C 2.014 177.335 175.328 -0.011 0.000 0.997 44 H CA 0.367 56.409 56.048 -0.010 0.000 1.438 44 H CB 0.225 29.967 29.762 -0.032 0.000 1.455 44 H HN 1.551 nan 8.280 nan 0.000 0.575 45 V N 1.971 121.880 119.914 -0.009 0.000 2.370 45 V HA -0.160 3.954 4.120 -0.010 0.000 0.252 45 V C 2.175 178.258 176.094 -0.017 0.000 1.068 45 V CA 4.562 66.855 62.300 -0.013 0.000 1.061 45 V CB -1.479 30.332 31.823 -0.020 0.000 0.656 45 V HN 1.171 nan 8.190 nan 0.000 0.455 46 K N -1.924 118.463 120.400 -0.022 0.000 2.363 46 K HA 0.405 4.719 4.320 -0.010 0.000 0.215 46 K C 2.469 179.055 176.600 -0.024 0.000 1.179 46 K CA 1.893 58.166 56.287 -0.023 0.000 0.856 46 K CB -1.385 31.100 32.500 -0.025 0.000 1.371 46 K HN 0.812 nan 8.250 nan 0.000 0.455 47 T N -0.559 113.977 114.554 -0.031 0.000 2.620 47 T HA 0.163 4.507 4.350 -0.010 0.000 0.267 47 T C 2.435 177.120 174.700 -0.026 0.000 1.044 47 T CA 3.796 65.877 62.100 -0.033 0.000 1.161 47 T CB -0.638 68.202 68.868 -0.048 0.000 0.862 47 T HN 1.703 nan 8.240 nan 0.000 0.438 48 G N -1.526 107.260 108.800 -0.024 0.000 2.561 48 G HA2 0.302 4.256 3.960 -0.010 0.000 0.203 48 G HA3 0.302 4.256 3.960 -0.010 0.000 0.203 48 G C 0.713 175.602 174.900 -0.018 0.000 1.101 48 G CA 0.770 45.859 45.100 -0.019 0.000 0.711 48 G HN 1.603 nan 8.290 nan 0.000 0.511 49 Q N 0.446 120.237 119.800 -0.015 0.000 2.354 49 Q HA 0.700 5.034 4.340 -0.010 0.000 0.310 49 Q C 0.983 176.983 176.000 -0.001 0.000 1.104 49 Q CA 1.292 57.095 55.803 0.000 0.000 0.968 49 Q CB -0.630 28.112 28.738 0.006 0.000 1.251 49 Q HN 2.411 nan 8.270 nan 0.000 0.411 50 L N 0.011 121.237 121.223 0.004 0.000 2.436 50 L HA 0.886 5.220 4.340 -0.010 0.000 0.265 50 L C 0.729 177.624 176.870 0.042 0.000 1.168 50 L CA -0.062 54.734 54.840 -0.074 0.000 0.815 50 L CB 0.171 42.105 42.059 -0.208 0.000 1.109 50 L HN 1.927 nan 8.230 nan 0.000 0.462 51 A N 1.602 124.400 122.820 -0.037 0.000 2.587 51 A HA 0.959 5.273 4.320 -0.010 0.000 0.293 51 A C -0.065 177.541 177.584 0.038 0.000 1.087 51 A CA -0.167 51.953 52.037 0.138 0.000 0.692 51 A CB 0.923 20.057 19.000 0.222 0.000 1.291 51 A HN 2.721 nan 8.150 nan 0.000 0.407 52 A N -0.008 122.916 122.820 0.172 0.000 2.301 52 A HA 0.758 5.072 4.320 -0.010 0.000 0.312 52 A C -0.083 177.526 177.584 0.042 0.000 1.182 52 A CA 0.358 52.493 52.037 0.163 0.000 0.826 52 A CB 0.181 19.323 19.000 0.236 0.000 1.134 52 A HN 2.394 nan 8.150 nan 0.000 0.501 53 I N 0.952 121.499 120.570 -0.039 0.000 2.448 53 I HA 0.805 4.969 4.170 -0.010 0.000 0.281 53 I C 0.248 176.245 176.117 -0.200 0.000 1.027 53 I CA -0.452 60.781 61.300 -0.112 0.000 1.111 53 I CB 0.458 38.351 38.000 -0.178 0.000 1.236 53 I HN 1.066 nan 8.210 nan 0.000 0.452 54 K N 4.585 124.922 120.400 -0.105 0.000 2.284 54 K HA 0.676 4.990 4.320 -0.010 0.000 0.287 54 K C -0.436 176.084 176.600 -0.133 0.000 1.081 54 K CA -0.228 56.000 56.287 -0.099 0.000 0.910 54 K CB 0.746 33.235 32.500 -0.018 0.000 1.088 54 K HN 1.466 nan 8.250 nan 0.000 0.478 55 V N 3.017 122.800 119.914 -0.218 0.000 2.284 55 V HA 0.518 4.632 4.120 -0.010 0.000 0.260 55 V C 0.986 177.051 176.094 -0.049 0.000 1.084 55 V CA -0.107 62.072 62.300 -0.202 0.000 0.894 55 V CB -0.254 31.332 31.823 -0.394 0.000 1.119 55 V HN 0.966 nan 8.190 nan 0.000 0.484 56 M N 2.441 122.052 119.600 0.019 0.000 2.310 56 M HA 0.739 5.212 4.480 -0.010 0.000 0.241 56 M C -0.107 176.229 176.300 0.060 0.000 1.162 56 M CA -0.203 55.119 55.300 0.036 0.000 0.958 56 M CB 0.386 33.011 32.600 0.043 0.000 1.348 56 M HN 0.563 nan 8.290 nan 0.000 0.541 65 E N 0.512 120.724 120.200 0.020 0.000 2.106 65 E HA 0.224 4.567 4.350 -0.010 0.000 0.192 65 E C 2.504 179.119 176.600 0.025 0.000 0.984 65 E CA 3.182 59.595 56.400 0.022 0.000 0.806 65 E CB -1.305 28.408 29.700 0.021 0.000 0.750 65 E HN 1.612 nan 8.360 nan 0.000 0.458 66 I N 1.292 121.880 120.570 0.029 0.000 2.252 66 I HA 0.154 4.318 4.170 -0.010 0.000 0.245 66 I C 2.953 179.087 176.117 0.028 0.000 1.102 66 I CA 2.839 64.161 61.300 0.036 0.000 1.385 66 I CB -1.820 36.208 38.000 0.046 0.000 1.064 66 I HN 0.653 nan 8.210 nan 0.000 0.414 67 K N 0.351 120.763 120.400 0.021 0.000 2.097 67 K HA -0.117 4.197 4.320 -0.010 0.000 0.206 67 K C 2.349 178.945 176.600 -0.006 0.000 1.049 67 K CA 2.435 58.727 56.287 0.009 0.000 0.933 67 K CB -1.659 30.847 32.500 0.011 0.000 0.717 67 K HN 1.109 nan 8.250 nan 0.000 0.442 68 Q N -0.327 119.476 119.800 0.004 0.000 2.119 68 Q HA -0.048 4.286 4.340 -0.010 0.000 0.201 68 Q C 2.404 178.403 176.000 -0.001 0.000 0.972 68 Q CA 2.397 58.203 55.803 0.005 0.000 0.847 68 Q CB -1.347 27.402 28.738 0.018 0.000 0.903 68 Q HN 0.919 nan 8.270 nan 0.000 0.433 69 E N 0.116 120.319 120.200 0.006 0.000 2.072 69 E HA 0.061 4.404 4.350 -0.010 0.000 0.191 69 E C 2.336 178.896 176.600 -0.065 0.000 0.985 69 E CA 2.562 58.967 56.400 0.008 0.000 0.801 69 E CB -1.434 28.291 29.700 0.040 0.000 0.750 69 E HN 1.280 nan 8.360 nan 0.000 0.452 70 I N 1.798 122.315 120.570 -0.088 0.000 2.163 70 I HA -0.302 3.861 4.170 -0.010 0.000 0.243 70 I C 2.385 178.301 176.117 -0.335 0.000 1.085 70 I CA 2.720 63.886 61.300 -0.223 0.000 1.347 70 I CB -1.603 36.329 38.000 -0.114 0.000 1.044 70 I HN 0.549 nan 8.210 nan 0.000 0.408 71 N N 0.585 119.169 118.700 -0.193 0.000 2.104 71 N HA -0.111 4.623 4.740 -0.010 0.000 0.190 71 N C 2.206 177.590 175.510 -0.210 0.000 1.024 71 N CA 2.784 55.725 53.050 -0.182 0.000 0.853 71 N CB -0.472 37.960 38.487 -0.091 0.000 1.008 71 N HN 0.687 nan 8.380 nan 0.000 0.424 72 M N 0.949 120.471 119.600 -0.130 0.000 2.086 72 M HA 0.150 4.624 4.480 -0.010 0.000 0.261 72 M C 2.819 178.966 176.300 -0.256 0.000 1.067 72 M CA 2.156 57.426 55.300 -0.049 0.000 1.116 72 M CB -2.119 30.482 32.600 0.001 0.000 1.348 72 M HN 0.297 nan 8.290 nan 0.000 0.407 73 L N 0.276 121.275 121.223 -0.374 0.000 2.027 73 L HA 0.114 4.448 4.340 -0.010 0.000 0.206 73 L C 2.892 179.487 176.870 -0.457 0.000 1.074 73 L CA 3.364 57.934 54.840 -0.449 0.000 0.745 73 L CB -2.502 39.347 42.059 -0.351 0.000 0.898 73 L HN 0.820 nan 8.230 nan 0.000 0.433 74 K N -0.252 119.809 120.400 -0.566 0.000 2.103 74 K HA -0.192 4.122 4.320 -0.010 0.000 0.207 74 K C 2.477 179.001 176.600 -0.127 0.000 1.048 74 K CA 2.011 58.098 56.287 -0.334 0.000 0.930 74 K CB -0.915 31.373 32.500 -0.353 0.000 0.716 74 K HN 0.648 nan 8.250 nan 0.000 0.444 75 K N -1.139 119.045 120.400 -0.361 0.000 2.128 75 K HA 0.119 4.433 4.320 -0.010 0.000 0.202 75 K C 2.069 178.333 176.600 -0.561 0.000 1.050 75 K CA 1.208 57.160 56.287 -0.558 0.000 0.966 75 K CB -0.235 31.622 32.500 -1.070 0.000 0.759 75 K HN 0.764 nan 8.250 nan 0.000 0.454 76 Y N 0.375 120.575 120.300 -0.167 0.000 2.444 76 Y HA 0.210 4.754 4.550 -0.010 0.000 0.249 76 Y C 2.118 177.906 175.900 -0.186 0.000 1.134 76 Y CA 0.218 58.202 58.100 -0.194 0.000 1.261 76 Y CB -0.039 38.271 38.460 -0.249 0.000 1.143 76 Y HN 0.184 nan 8.280 nan 0.000 0.523 77 S N -1.033 114.505 115.700 -0.271 0.000 2.603 77 S HA -0.056 4.408 4.470 -0.010 0.000 0.220 77 S C 0.558 174.933 174.600 -0.375 0.000 0.967 77 S CA 0.068 58.067 58.200 -0.336 0.000 0.920 77 S CB -0.758 62.219 63.200 -0.371 0.000 0.773 77 S HN 0.429 nan 8.310 nan 0.000 0.529 78 H N 1.640 120.719 119.070 0.014 0.000 2.813 78 H HA 0.254 4.803 4.556 -0.011 0.000 0.312 78 H C 0.111 175.405 175.328 -0.056 0.000 1.228 78 H CA 0.146 56.202 56.048 0.013 0.000 1.154 78 H CB -0.528 29.259 29.762 0.041 0.000 1.418 78 H HN 0.556 nan 8.280 nan 0.000 0.525 79 H N 0.900 119.829 119.070 -0.235 0.000 2.679 79 H HA 0.131 4.681 4.556 -0.010 0.000 0.367 79 H C 1.080 176.325 175.328 -0.139 0.000 1.162 79 H CA -0.640 55.213 56.048 -0.326 0.000 1.181 79 H CB 1.780 31.081 29.762 -0.767 0.000 1.693 79 H HN 0.294 nan 8.280 nan 0.000 0.538 80 R N 1.848 122.055 120.500 -0.488 0.000 2.193 80 R HA -0.055 4.279 4.340 -0.010 0.000 0.229 80 R C 0.156 176.442 176.300 -0.024 0.000 1.110 80 R CA 1.725 57.694 56.100 -0.217 0.000 0.988 80 R CB -0.200 29.953 30.300 -0.245 0.000 0.871 80 R HN 0.427 nan 8.270 nan 0.000 0.458 81 N N 0.203 119.024 118.700 0.201 0.000 2.235 81 N HA 0.272 5.006 4.740 -0.010 0.000 0.209 81 N C -0.863 174.736 175.510 0.148 0.000 1.122 81 N CA -0.073 53.090 53.050 0.188 0.000 0.845 81 N CB 0.646 39.267 38.487 0.222 0.000 1.004 81 N HN 0.116 nan 8.380 nan 0.000 0.499 82 I N 0.442 121.095 120.570 0.138 0.000 2.499 82 I HA 0.365 4.528 4.170 -0.010 0.000 0.288 82 I C -0.357 175.791 176.117 0.052 0.000 1.048 82 I CA -1.232 60.145 61.300 0.127 0.000 1.062 82 I CB 1.912 40.005 38.000 0.156 0.000 1.238 82 I HN -0.102 nan 8.210 nan 0.000 0.426 83 A N 4.630 127.480 122.820 0.051 0.000 2.507 83 A HA 0.220 4.534 4.320 -0.010 0.000 0.281 83 A C 0.555 178.081 177.584 -0.096 0.000 1.154 83 A CA 0.112 52.133 52.037 -0.027 0.000 0.828 83 A CB -0.855 18.135 19.000 -0.018 0.000 1.069 83 A HN 0.720 nan 8.150 nan 0.000 0.522 84 T N 3.070 117.529 114.554 -0.158 0.000 2.905 84 T HA 0.026 4.370 4.350 -0.010 0.000 0.299 84 T C 0.038 174.541 174.700 -0.328 0.000 1.024 84 T CA 0.775 62.753 62.100 -0.204 0.000 1.151 84 T CB -0.200 68.660 68.868 -0.014 0.000 0.987 84 T HN 0.475 nan 8.240 nan 0.000 0.535 85 Y N 3.509 123.635 120.300 -0.289 0.000 2.402 85 Y HA 0.203 4.748 4.550 -0.009 0.000 0.333 85 Y C 0.318 176.283 175.900 0.108 0.000 1.076 85 Y CA -0.526 57.485 58.100 -0.148 0.000 1.299 85 Y CB 0.213 38.606 38.460 -0.112 0.000 1.197 85 Y HN 0.782 nan 8.280 nan 0.000 0.517 86 Y N 3.759 123.752 120.300 -0.512 0.000 2.558 86 Y HA 0.394 4.939 4.550 -0.009 0.000 0.273 86 Y C 1.303 176.859 175.900 -0.574 0.000 1.100 86 Y CA -0.202 57.677 58.100 -0.369 0.000 1.276 86 Y CB 1.060 39.419 38.460 -0.168 0.000 1.196 86 Y HN 0.784 nan 8.280 nan 0.000 0.527 87 G N -0.026 108.238 108.800 -0.893 0.000 2.337 87 G HA2 0.468 4.421 3.960 -0.010 0.000 0.298 87 G HA3 0.468 4.421 3.960 -0.010 0.000 0.298 87 G C -2.200 172.559 174.900 -0.235 0.000 1.335 87 G CA -0.326 44.444 45.100 -0.549 0.000 0.875 87 G HN 0.191 nan 8.290 nan 0.000 0.579 88 A N -1.577 121.284 122.820 0.067 0.000 2.449 88 A HA 1.143 5.457 4.320 -0.010 0.000 0.302 88 A C -0.543 177.105 177.584 0.105 0.000 1.048 88 A CA 0.155 52.288 52.037 0.161 0.000 0.708 88 A CB 0.850 20.005 19.000 0.259 0.000 1.274 88 A HN 2.488 nan 8.150 nan 0.000 0.410 89 F N 0.125 120.137 119.950 0.103 0.000 2.620 89 F HA 0.908 5.429 4.527 -0.010 0.000 0.320 89 F C 0.242 176.046 175.800 0.007 0.000 1.069 89 F CA -0.707 57.299 58.000 0.010 0.000 0.953 89 F CB 0.476 39.421 39.000 -0.091 0.000 1.322 89 F HN 1.461 nan 8.300 nan 0.000 0.479 100 Q N -0.216 119.658 119.800 0.124 0.000 2.257 100 Q HA 0.810 5.144 4.340 -0.010 0.000 0.255 100 Q C -0.258 175.900 176.000 0.264 0.000 0.920 100 Q CA -0.644 55.277 55.803 0.197 0.000 0.927 100 Q CB 0.977 29.878 28.738 0.272 0.000 1.229 100 Q HN 0.929 nan 8.270 nan 0.000 0.433 101 L N 1.571 122.939 121.223 0.242 0.000 2.264 101 L HA 0.820 5.153 4.340 -0.010 0.000 0.289 101 L C -0.604 176.488 176.870 0.370 0.000 1.044 101 L CA -0.942 54.047 54.840 0.249 0.000 0.807 101 L CB -0.108 42.041 42.059 0.150 0.000 1.192 101 L HN 0.898 nan 8.230 nan 0.000 0.425 102 W N 2.692 124.013 121.300 0.035 0.000 2.390 102 W HA 0.692 5.348 4.660 -0.005 0.000 0.312 102 W C 0.120 176.667 176.519 0.048 0.000 1.123 102 W CA -0.736 56.630 57.345 0.034 0.000 1.202 102 W CB 1.449 30.922 29.460 0.022 0.000 1.251 102 W HN 0.815 nan 8.180 nan 0.000 0.511 103 L N 4.105 125.453 121.223 0.208 0.000 2.313 103 L HA 0.818 5.151 4.340 -0.010 0.000 0.273 103 L C -0.071 176.862 176.870 0.105 0.000 1.028 103 L CA -1.192 53.748 54.840 0.167 0.000 0.871 103 L CB -0.150 41.998 42.059 0.148 0.000 1.242 103 L HN 0.571 nan 8.230 nan 0.000 0.434 104 V N 3.308 123.267 119.914 0.075 0.000 2.427 104 V HA 0.746 4.859 4.120 -0.010 0.000 0.268 104 V C 0.232 176.277 176.094 -0.082 0.000 1.046 104 V CA -0.210 62.116 62.300 0.043 0.000 0.970 104 V CB 0.770 32.649 31.823 0.092 0.000 1.001 104 V HN 0.878 nan 8.190 nan 0.000 0.476 105 M N 2.988 122.527 119.600 -0.102 0.000 2.727 105 M HA 0.464 4.938 4.480 -0.010 0.000 0.300 105 M C -0.116 175.883 176.300 -0.501 0.000 1.246 105 M CA -0.716 54.393 55.300 -0.319 0.000 0.835 105 M CB 2.085 34.615 32.600 -0.115 0.000 1.755 105 M HN 0.881 nan 8.290 nan 0.000 0.473 106 E N 1.077 120.824 120.200 -0.755 0.000 2.417 106 E HA 0.052 4.396 4.350 -0.010 0.000 0.261 106 E C -1.433 175.156 176.600 -0.019 0.000 1.000 106 E CA -0.039 56.100 56.400 -0.434 0.000 0.919 106 E CB 0.554 30.071 29.700 -0.305 0.000 0.955 106 E HN 0.364 nan 8.360 nan 0.000 0.455 107 F N 4.867 124.805 119.950 -0.019 0.000 2.412 107 F HA 0.231 4.753 4.527 -0.008 0.000 0.348 107 F C -0.549 175.251 175.800 -0.000 0.000 1.102 107 F CA -0.940 57.059 58.000 -0.001 0.000 1.196 107 F CB 0.659 39.678 39.000 0.032 0.000 1.144 107 F HN 0.425 nan 8.300 nan 0.000 0.541 108 C N 6.348 125.210 119.300 -0.731 0.000 2.492 108 C HA 0.310 4.764 4.460 -0.010 0.000 0.284 108 C C 1.683 176.161 174.990 -0.852 0.000 1.082 108 C CA -0.533 58.147 59.018 -0.562 0.000 1.555 108 C CB -0.192 27.365 27.740 -0.305 0.000 1.798 108 C HN 1.104 nan 8.230 nan 0.000 0.413 109 G N 1.912 110.231 108.800 -0.802 0.000 2.475 109 G HA2 -0.151 3.803 3.960 -0.010 0.000 0.220 109 G HA3 -0.151 3.803 3.960 -0.010 0.000 0.220 109 G C 1.599 176.364 174.900 -0.225 0.000 1.125 109 G CA 1.210 46.022 45.100 -0.481 0.000 0.755 109 G HN 0.816 nan 8.290 nan 0.000 0.565 110 A N -0.384 122.328 122.820 -0.181 0.000 2.167 110 A HA 0.497 4.811 4.320 -0.010 0.000 0.214 110 A C 1.702 179.225 177.584 -0.102 0.000 1.151 110 A CA 1.418 53.393 52.037 -0.103 0.000 0.735 110 A CB -0.555 18.398 19.000 -0.078 0.000 0.802 110 A HN 1.828 nan 8.150 nan 0.000 0.467 111 G N -0.784 107.926 108.800 -0.150 0.000 2.615 111 G HA2 0.006 3.960 3.960 -0.010 0.000 0.218 111 G HA3 0.006 3.960 3.960 -0.010 0.000 0.218 111 G C 0.189 175.030 174.900 -0.098 0.000 1.339 111 G CA 0.066 45.097 45.100 -0.115 0.000 0.884 111 G HN 1.630 nan 8.290 nan 0.000 0.559 112 S N -1.179 114.477 115.700 -0.073 0.000 2.652 112 S HA 0.601 5.065 4.470 -0.010 0.000 0.270 112 S C 1.406 175.975 174.600 -0.051 0.000 1.243 112 S CA 0.171 58.331 58.200 -0.067 0.000 0.999 112 S CB 1.780 64.940 63.200 -0.067 0.000 0.973 112 S HN 1.559 nan 8.310 nan 0.000 0.544 113 V N 1.599 121.484 119.914 -0.049 0.000 2.490 113 V HA -0.148 3.965 4.120 -0.010 0.000 0.250 113 V C 2.665 178.753 176.094 -0.010 0.000 1.061 113 V CA 2.407 64.689 62.300 -0.029 0.000 1.064 113 V CB -1.459 30.347 31.823 -0.029 0.000 0.670 113 V HN 1.054 nan 8.190 nan 0.000 0.461 114 T N -0.112 114.433 114.554 -0.014 0.000 2.708 114 T HA -0.204 4.140 4.350 -0.010 0.000 0.266 114 T C 1.891 176.596 174.700 0.007 0.000 1.037 114 T CA 1.882 63.986 62.100 0.008 0.000 1.146 114 T CB -0.648 68.219 68.868 -0.003 0.000 0.865 114 T HN 0.809 nan 8.240 nan 0.000 0.435 115 D N 1.171 121.567 120.400 -0.008 0.000 2.117 115 D HA 0.116 4.750 4.640 -0.010 0.000 0.197 115 D C 2.453 178.751 176.300 -0.002 0.000 0.987 115 D CA 1.692 55.688 54.000 -0.006 0.000 0.829 115 D CB -1.106 39.684 40.800 -0.017 0.000 0.961 115 D HN 0.446 nan 8.370 nan 0.000 0.460 116 L N 0.444 121.664 121.223 -0.006 0.000 2.079 116 L HA 0.232 4.566 4.340 -0.010 0.000 0.210 116 L C 3.325 180.202 176.870 0.011 0.000 1.081 116 L CA 3.235 58.074 54.840 -0.002 0.000 0.752 116 L CB -1.810 40.243 42.059 -0.010 0.000 0.896 116 L HN 0.821 nan 8.230 nan 0.000 0.433 117 I N -0.350 120.231 120.570 0.019 0.000 2.286 117 I HA 0.013 4.177 4.170 -0.010 0.000 0.245 117 I C 3.010 179.145 176.117 0.030 0.000 1.104 117 I CA 2.980 64.299 61.300 0.033 0.000 1.397 117 I CB -1.808 36.219 38.000 0.045 0.000 1.072 117 I HN 0.663 nan 8.210 nan 0.000 0.417 118 K N 1.134 121.548 120.400 0.024 0.000 2.097 118 K HA -0.192 4.122 4.320 -0.010 0.000 0.206 118 K C 2.060 178.671 176.600 0.017 0.000 1.049 118 K CA 2.227 58.526 56.287 0.021 0.000 0.933 118 K CB -2.301 30.210 32.500 0.017 0.000 0.717 118 K HN 1.082 nan 8.250 nan 0.000 0.442 119 N N 0.585 119.293 118.700 0.013 0.000 2.376 119 N HA 0.167 4.901 4.740 -0.010 0.000 0.177 119 N C 1.676 177.194 175.510 0.013 0.000 1.024 119 N CA 1.115 54.172 53.050 0.011 0.000 0.893 119 N CB -0.646 37.845 38.487 0.006 0.000 0.980 119 N HN 0.870 nan 8.380 nan 0.000 0.439 120 T N 0.251 114.815 114.554 0.017 0.000 2.901 120 T HA 0.518 4.862 4.350 -0.010 0.000 0.301 120 T C 0.648 175.362 174.700 0.023 0.000 1.012 120 T CA 0.262 62.374 62.100 0.021 0.000 1.135 120 T CB -0.435 68.449 68.868 0.028 0.000 0.936 120 T HN 0.891 nan 8.240 nan 0.000 0.539 121 K N 1.410 121.822 120.400 0.020 0.000 2.447 121 K HA 0.526 4.839 4.320 -0.010 0.000 0.281 121 K C 1.538 178.152 176.600 0.024 0.000 1.031 121 K CA 0.221 56.519 56.287 0.018 0.000 1.019 121 K CB -0.720 31.788 32.500 0.012 0.000 0.918 121 K HN 2.393 nan 8.250 nan 0.000 0.476 122 G N 0.338 109.152 108.800 0.023 0.000 2.159 122 G HA2 -0.019 3.934 3.960 -0.010 0.000 0.256 122 G HA3 -0.019 3.934 3.960 -0.010 0.000 0.256 122 G C 1.071 175.997 174.900 0.044 0.000 0.977 122 G CA 1.226 46.343 45.100 0.029 0.000 0.652 122 G HN 2.578 nan 8.290 nan 0.000 0.531 123 N N -1.882 116.845 118.700 0.044 0.000 2.716 123 N HA 0.384 5.118 4.740 -0.010 0.000 0.250 123 N C 1.121 176.679 175.510 0.080 0.000 1.033 123 N CA 2.631 55.712 53.050 0.052 0.000 0.727 123 N CB -1.917 36.595 38.487 0.042 0.000 0.950 123 N HN 2.766 nan 8.380 nan 0.000 0.541 124 T N -2.486 112.126 114.554 0.098 0.000 2.912 124 T HA 1.048 5.392 4.350 -0.010 0.000 0.299 124 T C 0.326 175.112 174.700 0.143 0.000 1.052 124 T CA 0.225 62.420 62.100 0.158 0.000 0.996 124 T CB 0.628 69.630 68.868 0.224 0.000 1.070 124 T HN 1.990 nan 8.240 nan 0.000 0.465 125 L N 1.024 122.343 121.223 0.160 0.000 2.334 125 L HA 1.046 5.380 4.340 -0.010 0.000 0.275 125 L C 0.783 177.750 176.870 0.162 0.000 1.036 125 L CA -0.953 53.955 54.840 0.112 0.000 0.807 125 L CB -0.533 41.561 42.059 0.057 0.000 1.231 125 L HN 1.390 nan 8.230 nan 0.000 0.438 126 K N 0.582 121.042 120.400 0.101 0.000 2.448 126 K HA 0.335 4.649 4.320 -0.010 0.000 0.278 126 K C 1.136 177.789 176.600 0.088 0.000 1.009 126 K CA 0.503 56.851 56.287 0.102 0.000 0.995 126 K CB 0.034 32.559 32.500 0.041 0.000 0.917 126 K HN 1.149 nan 8.250 nan 0.000 0.481 127 E N 1.620 121.911 120.200 0.152 0.000 2.147 127 E HA -0.230 4.114 4.350 -0.010 0.000 0.199 127 E C 2.604 179.166 176.600 -0.064 0.000 1.005 127 E CA 2.438 58.865 56.400 0.044 0.000 0.810 127 E CB -0.338 29.476 29.700 0.190 0.000 0.736 127 E HN 0.929 nan 8.360 nan 0.000 0.460 128 E N -1.554 118.618 120.200 -0.046 0.000 2.150 128 E HA -0.131 4.212 4.350 -0.010 0.000 0.193 128 E C 2.037 178.554 176.600 -0.138 0.000 0.985 128 E CA 1.801 58.136 56.400 -0.108 0.000 0.814 128 E CB -1.472 28.189 29.700 -0.064 0.000 0.752 128 E HN 0.880 nan 8.360 nan 0.000 0.466 129 W N 0.563 121.810 121.300 -0.089 0.000 2.409 129 W HA 0.215 4.868 4.660 -0.010 0.000 0.299 129 W C 2.954 179.407 176.519 -0.109 0.000 1.203 129 W CA 2.762 60.058 57.345 -0.082 0.000 1.298 129 W CB -0.929 28.507 29.460 -0.039 0.000 1.127 129 W HN 0.655 nan 8.180 nan 0.000 0.528 130 I N 1.212 121.709 120.570 -0.122 0.000 2.163 130 I HA 0.135 4.299 4.170 -0.010 0.000 0.243 130 I C 2.514 178.523 176.117 -0.180 0.000 1.085 130 I CA 3.583 64.807 61.300 -0.127 0.000 1.347 130 I CB -1.724 36.144 38.000 -0.221 0.000 1.044 130 I HN 0.686 nan 8.210 nan 0.000 0.408 131 A N -0.609 121.975 122.820 -0.392 0.000 1.908 131 A HA -0.074 4.239 4.320 -0.010 0.000 0.218 131 A C 2.599 179.912 177.584 -0.451 0.000 1.181 131 A CA 2.951 54.504 52.037 -0.808 0.000 0.627 131 A CB -1.550 16.755 19.000 -1.157 0.000 0.818 131 A HN 1.571 nan 8.150 nan 0.000 0.445 132 Y N -1.264 118.866 120.300 -0.283 0.000 2.133 132 Y HA 0.082 4.625 4.550 -0.010 0.000 0.287 132 Y C 3.085 178.906 175.900 -0.131 0.000 1.134 132 Y CA 2.522 60.513 58.100 -0.182 0.000 1.133 132 Y CB -1.301 37.079 38.460 -0.132 0.000 0.987 132 Y HN 0.571 nan 8.280 nan 0.000 0.502 133 I N 0.101 120.607 120.570 -0.107 0.000 2.163 133 I HA -0.201 3.962 4.170 -0.010 0.000 0.243 133 I C 2.933 179.020 176.117 -0.050 0.000 1.085 133 I CA 2.500 63.761 61.300 -0.065 0.000 1.347 133 I CB -2.067 35.905 38.000 -0.047 0.000 1.044 133 I HN 0.908 nan 8.210 nan 0.000 0.408 134 C N 0.791 120.058 119.300 -0.056 0.000 2.429 134 C HA 0.055 4.509 4.460 -0.010 0.000 0.277 134 C C 3.253 178.228 174.990 -0.026 0.000 1.262 134 C CA 3.468 62.483 59.018 -0.004 0.000 1.733 134 C CB -1.520 26.225 27.740 0.009 0.000 2.010 134 C HN 0.843 nan 8.230 nan 0.000 0.483 135 R N 0.386 120.825 120.500 -0.102 0.000 2.081 135 R HA -0.100 4.234 4.340 -0.010 0.000 0.235 135 R C 1.978 178.266 176.300 -0.021 0.000 1.131 135 R CA 1.959 58.015 56.100 -0.074 0.000 0.960 135 R CB -1.146 29.081 30.300 -0.122 0.000 0.856 135 R HN 0.784 nan 8.270 nan 0.000 0.436 136 E N 0.149 120.333 120.200 -0.026 0.000 2.106 136 E HA -0.071 4.273 4.350 -0.010 0.000 0.192 136 E C 2.434 179.040 176.600 0.009 0.000 0.984 136 E CA 1.583 57.983 56.400 0.001 0.000 0.806 136 E CB -0.716 28.977 29.700 -0.013 0.000 0.750 136 E HN 0.606 nan 8.360 nan 0.000 0.458 137 I N 1.598 122.163 120.570 -0.007 0.000 2.202 137 I HA -0.149 4.015 4.170 -0.010 0.000 0.242 137 I C 3.030 179.136 176.117 -0.018 0.000 1.091 137 I CA 2.087 63.374 61.300 -0.021 0.000 1.368 137 I CB -1.900 36.087 38.000 -0.022 0.000 1.058 137 I HN 0.200 nan 8.210 nan 0.000 0.410 138 L N 0.668 121.903 121.223 0.019 0.000 2.042 138 L HA -0.031 4.303 4.340 -0.010 0.000 0.210 138 L C 3.049 179.922 176.870 0.005 0.000 1.076 138 L CA 3.719 58.580 54.840 0.033 0.000 0.749 138 L CB -2.447 39.664 42.059 0.088 0.000 0.893 138 L HN 0.850 nan 8.230 nan 0.000 0.432 139 R N 0.020 120.534 120.500 0.023 0.000 2.075 139 R HA 0.062 4.395 4.340 -0.010 0.000 0.232 139 R C 2.775 179.033 176.300 -0.070 0.000 1.126 139 R CA 2.119 58.246 56.100 0.045 0.000 0.963 139 R CB -2.043 28.335 30.300 0.130 0.000 0.858 139 R HN 0.869 nan 8.270 nan 0.000 0.435 140 G N 0.548 109.306 108.800 -0.070 0.000 2.418 140 G HA2 0.062 4.016 3.960 -0.010 0.000 0.217 140 G HA3 0.062 4.016 3.960 -0.010 0.000 0.217 140 G C 1.991 176.801 174.900 -0.150 0.000 1.158 140 G CA 2.037 47.045 45.100 -0.153 0.000 0.771 140 G HN 0.919 nan 8.290 nan 0.000 0.545 141 L N 0.573 121.694 121.223 -0.171 0.000 2.046 141 L HA 0.089 4.423 4.340 -0.010 0.000 0.208 141 L C 3.012 179.584 176.870 -0.496 0.000 1.077 141 L CA 2.880 57.494 54.840 -0.376 0.000 0.747 141 L CB -1.604 40.246 42.059 -0.348 0.000 0.896 141 L HN 0.426 nan 8.230 nan 0.000 0.432 142 S N -1.849 113.720 115.700 -0.219 0.000 2.374 142 S HA -0.344 4.120 4.470 -0.010 0.000 0.227 142 S C 2.174 176.764 174.600 -0.016 0.000 1.037 142 S CA 2.149 60.307 58.200 -0.070 0.000 1.024 142 S CB -0.625 62.583 63.200 0.014 0.000 0.861 142 S HN 0.911 nan 8.310 nan 0.000 0.456 143 H N 0.853 119.826 119.070 -0.163 0.000 2.290 143 H HA 0.036 4.586 4.556 -0.010 0.000 0.298 143 H C 2.023 177.402 175.328 0.085 0.000 1.087 143 H CA 2.232 58.235 56.048 -0.076 0.000 1.291 143 H CB -0.522 28.995 29.762 -0.408 0.000 1.369 143 H HN 0.364 nan 8.280 nan 0.000 0.492 144 L N -0.580 120.652 121.223 0.016 0.000 2.042 144 L HA -0.239 4.095 4.340 -0.010 0.000 0.210 144 L C 2.460 179.386 176.870 0.094 0.000 1.076 144 L CA 1.865 56.718 54.840 0.021 0.000 0.749 144 L CB -0.605 41.514 42.059 0.099 0.000 0.893 144 L HN 0.550 nan 8.230 nan 0.000 0.432 145 H N -1.183 117.896 119.070 0.015 0.000 2.389 145 H HA -0.155 4.395 4.556 -0.010 0.000 0.299 145 H C 2.319 177.634 175.328 -0.020 0.000 1.081 145 H CA 0.714 56.765 56.048 0.005 0.000 1.345 145 H CB 0.152 29.932 29.762 0.029 0.000 1.393 145 H HN 0.416 nan 8.280 nan 0.000 0.520 146 Q N 0.202 120.055 119.800 0.089 0.000 2.170 146 Q HA -0.156 4.178 4.340 -0.010 0.000 0.203 146 Q C 1.018 176.922 176.000 -0.160 0.000 0.976 146 Q CA 1.268 57.050 55.803 -0.035 0.000 0.858 146 Q CB 0.112 28.813 28.738 -0.062 0.000 0.907 146 Q HN 0.653 nan 8.270 nan 0.000 0.433 147 H N -0.645 118.358 119.070 -0.112 0.000 2.524 147 H HA 0.164 4.714 4.556 -0.010 0.000 0.280 147 H C 0.419 175.662 175.328 -0.142 0.000 1.018 147 H CA 0.807 56.788 56.048 -0.111 0.000 1.165 147 H CB 0.256 29.925 29.762 -0.155 0.000 1.411 147 H HN 0.159 nan 8.280 nan 0.000 0.569 148 K N -0.033 120.354 120.400 -0.021 0.000 3.096 148 K HA -0.136 4.178 4.320 -0.010 0.000 0.266 148 K C -0.394 176.160 176.600 -0.076 0.000 1.043 148 K CA 0.971 57.236 56.287 -0.037 0.000 0.758 148 K CB -2.868 29.613 32.500 -0.031 0.000 1.260 148 K HN 0.195 nan 8.250 nan 0.000 0.481 149 V N 0.391 120.259 119.914 -0.077 0.000 2.487 149 V HA 0.707 4.821 4.120 -0.010 0.000 0.298 149 V C 0.330 176.487 176.094 0.105 0.000 1.028 149 V CA -0.872 61.371 62.300 -0.095 0.000 0.860 149 V CB 1.906 33.518 31.823 -0.353 0.000 0.991 149 V HN 0.459 nan 8.190 nan 0.000 0.427 150 I N 3.885 124.515 120.570 0.100 0.000 2.336 150 I HA 0.358 4.521 4.170 -0.010 0.000 0.292 150 I C 1.399 177.630 176.117 0.191 0.000 0.991 150 I CA -0.562 60.845 61.300 0.178 0.000 1.227 150 I CB 1.149 39.224 38.000 0.126 0.000 1.366 150 I HN 0.728 nan 8.210 nan 0.000 0.466 151 H N 6.772 125.914 119.070 0.121 0.000 2.357 151 H HA -0.154 4.395 4.556 -0.010 0.000 0.301 151 H C 1.776 177.073 175.328 -0.051 0.000 1.082 151 H CA 2.177 58.205 56.048 -0.033 0.000 1.342 151 H CB 0.418 30.101 29.762 -0.132 0.000 1.389 151 H HN 0.784 nan 8.280 nan 0.000 0.511 152 R N 0.271 120.886 120.500 0.192 0.000 3.977 152 R HA -0.210 4.124 4.340 -0.010 0.000 0.428 152 R C 0.581 176.948 176.300 0.112 0.000 1.079 152 R CA 1.916 58.087 56.100 0.118 0.000 1.269 152 R CB -3.003 27.344 30.300 0.078 0.000 1.856 152 R HN 0.539 nan 8.270 nan 0.000 0.551 153 D N -0.552 120.007 120.400 0.265 0.000 3.100 153 D HA 0.322 4.956 4.640 -0.010 0.000 0.350 153 D C -0.626 175.673 176.300 -0.003 0.000 1.310 153 D CA -0.445 53.628 54.000 0.122 0.000 0.741 153 D CB -0.097 40.721 40.800 0.030 0.000 1.248 153 D HN 0.445 nan 8.370 nan 0.000 0.527 154 I N 2.576 123.080 120.570 -0.111 0.000 2.436 154 I HA 0.214 4.378 4.170 -0.010 0.000 0.289 154 I C 0.532 176.466 176.117 -0.306 0.000 1.083 154 I CA 0.248 61.375 61.300 -0.289 0.000 1.372 154 I CB 0.024 37.900 38.000 -0.208 0.000 1.408 154 I HN 0.218 nan 8.210 nan 0.000 0.516 155 K N 2.986 123.113 120.400 -0.455 0.000 2.597 155 K HA 0.454 4.768 4.320 -0.010 0.000 0.282 155 K C 0.631 176.977 176.600 -0.422 0.000 0.975 155 K CA -0.702 55.128 56.287 -0.762 0.000 0.867 155 K CB 0.560 32.101 32.500 -1.599 0.000 1.465 155 K HN 0.317 nan 8.250 nan 0.000 0.417 156 G N 0.356 108.990 108.800 -0.276 0.000 2.503 156 G HA2 -0.343 3.611 3.960 -0.010 0.000 0.221 156 G HA3 -0.343 3.611 3.960 -0.010 0.000 0.221 156 G C 1.228 176.038 174.900 -0.151 0.000 1.131 156 G CA 1.456 46.481 45.100 -0.125 0.000 0.756 156 G HN 0.521 nan 8.290 nan 0.000 0.572 157 Q N 0.430 120.099 119.800 -0.219 0.000 2.170 157 Q HA -0.060 4.273 4.340 -0.010 0.000 0.203 157 Q C 2.219 178.126 176.000 -0.155 0.000 0.976 157 Q CA 1.609 57.309 55.803 -0.172 0.000 0.858 157 Q CB -0.383 28.232 28.738 -0.205 0.000 0.907 157 Q HN 0.695 nan 8.270 nan 0.000 0.433 158 N N -0.702 117.881 118.700 -0.194 0.000 2.270 158 N HA 0.150 4.884 4.740 -0.010 0.000 0.198 158 N C -0.909 174.514 175.510 -0.145 0.000 1.117 158 N CA 0.145 53.103 53.050 -0.154 0.000 0.845 158 N CB 1.254 39.647 38.487 -0.157 0.000 0.980 158 N HN 0.192 nan 8.380 nan 0.000 0.486 159 V N 2.422 122.253 119.914 -0.138 0.000 2.326 159 V HA 0.401 4.515 4.120 -0.010 0.000 0.281 159 V C 0.051 176.093 176.094 -0.087 0.000 1.015 159 V CA -0.624 61.610 62.300 -0.110 0.000 0.823 159 V CB 1.515 33.275 31.823 -0.105 0.000 1.009 159 V HN -0.018 nan 8.190 nan 0.000 0.436 160 L N 5.304 126.480 121.223 -0.079 0.000 2.332 160 L HA 0.714 5.048 4.340 -0.010 0.000 0.269 160 L C -0.706 176.113 176.870 -0.085 0.000 1.016 160 L CA -0.829 53.958 54.840 -0.089 0.000 0.809 160 L CB 1.918 43.913 42.059 -0.106 0.000 1.280 160 L HN 0.391 nan 8.230 nan 0.000 0.447 161 L N 0.224 121.388 121.223 -0.099 0.000 2.362 161 L HA 0.531 4.865 4.340 -0.010 0.000 0.271 161 L C 0.348 177.147 176.870 -0.118 0.000 1.002 161 L CA -0.509 54.278 54.840 -0.089 0.000 0.818 161 L CB 2.154 44.170 42.059 -0.070 0.000 1.298 161 L HN 0.681 nan 8.230 nan 0.000 0.420 162 T N -2.333 112.165 114.554 -0.093 0.000 2.824 162 T HA 0.380 4.724 4.350 -0.010 0.000 0.277 162 T C 1.177 175.837 174.700 -0.067 0.000 0.975 162 T CA 0.122 62.165 62.100 -0.095 0.000 0.966 162 T CB 1.279 70.116 68.868 -0.051 0.000 1.054 162 T HN 0.709 nan 8.240 nan 0.000 0.533 163 E N 0.595 120.769 120.200 -0.043 0.000 2.204 163 E HA -0.132 4.212 4.350 -0.010 0.000 0.195 163 E C 1.651 178.245 176.600 -0.011 0.000 0.990 163 E CA 1.265 57.655 56.400 -0.016 0.000 0.821 163 E CB -0.860 28.851 29.700 0.017 0.000 0.750 163 E HN 0.701 nan 8.360 nan 0.000 0.477 164 N N -0.491 118.203 118.700 -0.010 0.000 2.314 164 N HA 0.355 5.089 4.740 -0.010 0.000 0.200 164 N C 0.657 176.156 175.510 -0.019 0.000 1.135 164 N CA 0.746 53.790 53.050 -0.010 0.000 0.835 164 N CB 0.903 39.388 38.487 -0.003 0.000 0.989 164 N HN 0.653 nan 8.380 nan 0.000 0.478 165 A N -0.140 122.664 122.820 -0.027 0.000 2.872 165 A HA -0.209 4.104 4.320 -0.010 0.000 0.273 165 A C 0.083 177.646 177.584 -0.034 0.000 1.442 165 A CA 0.766 52.783 52.037 -0.033 0.000 0.801 165 A CB -2.246 16.736 19.000 -0.030 0.000 1.031 165 A HN 0.181 nan 8.150 nan 0.000 0.582 166 E N -1.046 119.134 120.200 -0.033 0.000 2.301 166 E HA 0.468 4.812 4.350 -0.010 0.000 0.275 166 E C 0.184 176.763 176.600 -0.036 0.000 1.030 166 E CA -0.046 56.336 56.400 -0.030 0.000 0.852 166 E CB 1.996 31.682 29.700 -0.023 0.000 1.060 166 E HN 0.886 nan 8.360 nan 0.000 0.401 167 V N 1.836 121.733 119.914 -0.029 0.000 2.407 167 V HA 0.693 4.807 4.120 -0.010 0.000 0.278 167 V C 0.451 176.536 176.094 -0.015 0.000 1.037 167 V CA -0.412 61.870 62.300 -0.030 0.000 0.900 167 V CB 0.724 32.528 31.823 -0.031 0.000 0.983 167 V HN 0.809 nan 8.190 nan 0.000 0.459 168 K N 4.969 125.355 120.400 -0.024 0.000 2.443 168 K HA 0.802 5.116 4.320 -0.010 0.000 0.252 168 K C -1.045 175.551 176.600 -0.006 0.000 0.933 168 K CA -0.647 55.638 56.287 -0.003 0.000 0.792 168 K CB 1.442 33.935 32.500 -0.012 0.000 1.185 168 K HN 0.654 nan 8.250 nan 0.000 0.425 169 L N 2.325 123.566 121.223 0.029 0.000 2.326 169 L HA 0.691 5.024 4.340 -0.010 0.000 0.278 169 L C 0.710 177.644 176.870 0.108 0.000 1.092 169 L CA -0.984 53.866 54.840 0.017 0.000 0.810 169 L CB 1.289 43.352 42.059 0.007 0.000 1.153 169 L HN 0.693 nan 8.230 nan 0.000 0.439 170 V N -1.208 118.742 119.914 0.060 0.000 3.181 170 V HA 0.628 4.741 4.120 -0.010 0.000 0.314 170 V C -0.712 175.395 176.094 0.022 0.000 1.173 170 V CA -0.913 61.445 62.300 0.096 0.000 1.052 170 V CB 1.655 33.501 31.823 0.038 0.000 1.123 170 V HN 0.818 nan 8.190 nan 0.000 0.454 171 D N -0.529 119.887 120.400 0.026 0.000 4.733 171 D HA -0.206 4.428 4.640 -0.010 0.000 0.239 171 D C -0.737 175.318 176.300 -0.409 0.000 1.075 171 D CA 0.976 54.930 54.000 -0.076 0.000 1.258 171 D CB -0.923 39.835 40.800 -0.070 0.000 0.761 171 D HN 0.665 nan 8.370 nan 0.000 0.378 172 F N 1.742 121.599 119.950 -0.155 0.000 2.708 172 F HA 0.390 4.910 4.527 -0.010 0.000 0.300 172 F C 2.055 177.777 175.800 -0.129 0.000 1.118 172 F CA -0.009 57.861 58.000 -0.216 0.000 1.307 172 F CB 0.732 39.650 39.000 -0.136 0.000 0.986 172 F HN 0.427 nan 8.300 nan 0.000 0.522 173 G N 0.599 109.396 108.800 -0.005 0.000 2.404 173 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.215 173 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.215 173 G C 1.817 176.710 174.900 -0.011 0.000 1.174 173 G CA 1.186 46.288 45.100 0.004 0.000 0.780 173 G HN 0.327 nan 8.290 nan 0.000 0.537 174 V N 0.437 120.321 119.914 -0.051 0.000 2.667 174 V HA 0.131 4.245 4.120 -0.010 0.000 0.252 174 V C 2.050 178.133 176.094 -0.019 0.000 1.065 174 V CA 1.929 64.209 62.300 -0.033 0.000 1.083 174 V CB -0.534 31.264 31.823 -0.041 0.000 0.692 174 V HN 0.377 nan 8.190 nan 0.000 0.468 192 P HA 0.182 nan 4.420 nan 0.000 0.261 192 P C 0.679 177.881 177.300 -0.162 0.000 1.268 192 P CA 0.101 63.074 63.100 -0.212 0.000 0.833 192 P CB -0.116 31.440 31.700 -0.239 0.000 1.231 193 Y N -1.252 119.070 120.300 0.037 0.000 2.241 193 Y HA -0.136 4.408 4.550 -0.011 0.000 0.286 193 Y C 2.191 177.940 175.900 -0.252 0.000 1.166 193 Y CA 0.988 58.938 58.100 -0.250 0.000 1.203 193 Y CB -1.130 36.923 38.460 -0.679 0.000 0.977 193 Y HN 0.104 nan 8.280 nan 0.000 0.529 194 W N -1.325 120.084 121.300 0.183 0.000 3.114 194 W HA 0.237 4.891 4.660 -0.010 0.000 0.279 194 W C 0.176 176.822 176.519 0.212 0.000 1.277 194 W CA -0.349 57.103 57.345 0.179 0.000 1.630 194 W CB -0.113 29.412 29.460 0.109 0.000 1.087 194 W HN 0.019 nan 8.180 nan 0.000 0.637 195 M N 0.959 120.719 119.600 0.265 0.000 2.248 195 M HA 0.180 4.654 4.480 -0.010 0.000 0.345 195 M C 0.705 176.912 176.300 -0.155 0.000 1.243 195 M CA 0.161 55.487 55.300 0.044 0.000 1.090 195 M CB 0.692 33.253 32.600 -0.065 0.000 1.683 195 M HN -0.227 nan 8.290 nan 0.000 0.450 196 A N 5.479 128.054 122.820 -0.410 0.000 2.351 196 A HA 0.362 4.676 4.320 -0.010 0.000 0.257 196 A C -1.833 175.252 177.584 -0.833 0.000 1.087 196 A CA -1.413 49.993 52.037 -1.051 0.000 0.798 196 A CB -0.224 18.414 19.000 -0.603 0.000 1.033 196 A HN 0.627 nan 8.150 nan 0.000 0.488 197 P HA -0.212 nan 4.420 nan 0.000 0.216 197 P C 1.295 178.369 177.300 -0.378 0.000 1.150 197 P CA 1.685 64.444 63.100 -0.568 0.000 0.843 197 P CB 0.096 31.472 31.700 -0.539 0.000 0.787 198 E N -0.180 119.797 120.200 -0.372 0.000 2.204 198 E HA -0.095 4.249 4.350 -0.010 0.000 0.194 198 E C 1.759 178.185 176.600 -0.290 0.000 0.989 198 E CA 1.249 57.480 56.400 -0.280 0.000 0.824 198 E CB -1.291 28.188 29.700 -0.368 0.000 0.756 198 E HN 0.119 nan 8.360 nan 0.000 0.477 199 V N 1.570 121.214 119.914 -0.450 0.000 2.488 199 V HA -0.160 3.954 4.120 -0.010 0.000 0.246 199 V C 2.532 178.443 176.094 -0.305 0.000 1.046 199 V CA 1.252 63.205 62.300 -0.579 0.000 1.053 199 V CB -0.435 30.956 31.823 -0.720 0.000 0.679 199 V HN 0.163 nan 8.190 nan 0.000 0.458 200 I N 0.317 120.733 120.570 -0.257 0.000 2.286 200 I HA -0.039 4.124 4.170 -0.010 0.000 0.245 200 I C 1.815 177.861 176.117 -0.118 0.000 1.104 200 I CA 0.687 61.886 61.300 -0.168 0.000 1.397 200 I CB -0.468 37.429 38.000 -0.171 0.000 1.072 200 I HN 0.269 nan 8.210 nan 0.000 0.417 211 D N 0.283 120.685 120.400 0.003 0.000 3.096 211 D HA 0.400 5.034 4.640 -0.010 0.000 0.277 211 D C 1.186 177.482 176.300 -0.007 0.000 1.256 211 D CA -0.047 53.926 54.000 -0.046 0.000 1.044 211 D CB -0.561 40.217 40.800 -0.037 0.000 1.318 211 D HN 0.761 nan 8.370 nan 0.000 0.622 212 F N -0.077 119.781 119.950 -0.153 0.000 2.269 212 F HA -0.012 4.509 4.527 -0.010 0.000 0.301 212 F C 2.097 177.763 175.800 -0.222 0.000 1.082 212 F CA 1.903 59.645 58.000 -0.431 0.000 1.360 212 F CB -1.220 37.295 39.000 -0.808 0.000 1.041 212 F HN 0.242 nan 8.300 nan 0.000 0.512 213 K N 0.784 121.160 120.400 -0.040 0.000 2.280 213 K HA -0.145 4.169 4.320 -0.010 0.000 0.202 213 K C 2.312 178.981 176.600 0.115 0.000 1.047 213 K CA 1.377 57.708 56.287 0.074 0.000 0.942 213 K CB -0.381 32.197 32.500 0.130 0.000 0.739 213 K HN 0.662 nan 8.250 nan 0.000 0.457 214 S N 1.231 116.978 115.700 0.079 0.000 2.399 214 S HA -0.158 4.305 4.470 -0.010 0.000 0.231 214 S C 1.421 176.111 174.600 0.150 0.000 1.022 214 S CA 1.256 59.494 58.200 0.062 0.000 0.983 214 S CB -0.171 62.999 63.200 -0.050 0.000 0.803 214 S HN 0.175 nan 8.310 nan 0.000 0.480 215 D N 1.889 122.392 120.400 0.172 0.000 2.219 215 D HA 0.052 4.686 4.640 -0.010 0.000 0.205 215 D C 1.815 178.229 176.300 0.190 0.000 0.970 215 D CA 0.728 54.849 54.000 0.202 0.000 0.851 215 D CB -0.295 40.688 40.800 0.305 0.000 0.943 215 D HN 0.435 nan 8.370 nan 0.000 0.488 216 L N -0.413 120.929 121.223 0.198 0.000 2.240 216 L HA -0.033 4.301 4.340 -0.010 0.000 0.211 216 L C 2.453 179.386 176.870 0.105 0.000 1.106 216 L CA 0.407 55.331 54.840 0.140 0.000 0.793 216 L CB -0.266 41.870 42.059 0.128 0.000 0.927 216 L HN 0.182 nan 8.230 nan 0.000 0.446 217 W N 1.285 122.582 121.300 -0.006 0.000 2.378 217 W HA -0.177 4.477 4.660 -0.011 0.000 0.313 217 W C 2.357 178.879 176.519 0.006 0.000 1.197 217 W CA 1.748 59.076 57.345 -0.028 0.000 1.304 217 W CB -0.261 29.182 29.460 -0.029 0.000 1.148 217 W HN 0.092 nan 8.180 nan 0.000 0.494 218 S N 1.524 117.412 115.700 0.314 0.000 2.383 218 S HA -0.254 4.210 4.470 -0.010 0.000 0.229 218 S C 1.735 176.431 174.600 0.159 0.000 1.030 218 S CA 1.689 60.057 58.200 0.280 0.000 1.002 218 S CB -0.848 62.502 63.200 0.250 0.000 0.829 218 S HN 0.309 nan 8.310 nan 0.000 0.467 219 L N 2.107 123.379 121.223 0.083 0.000 2.046 219 L HA 0.036 4.370 4.340 -0.010 0.000 0.208 219 L C 2.220 179.107 176.870 0.027 0.000 1.077 219 L CA 2.066 56.948 54.840 0.069 0.000 0.747 219 L CB -1.314 40.800 42.059 0.090 0.000 0.896 219 L HN 0.276 nan 8.230 nan 0.000 0.432 220 G N 0.019 108.737 108.800 -0.137 0.000 2.422 220 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.218 220 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.218 220 G C 1.491 176.229 174.900 -0.270 0.000 1.146 220 G CA 0.975 45.895 45.100 -0.300 0.000 0.769 220 G HN 0.396 nan 8.290 nan 0.000 0.547 221 I N 1.483 121.906 120.570 -0.244 0.000 2.353 221 I HA -0.079 4.085 4.170 -0.010 0.000 0.248 221 I C 2.791 178.930 176.117 0.036 0.000 1.119 221 I CA 1.318 62.509 61.300 -0.182 0.000 1.417 221 I CB -1.533 36.355 38.000 -0.187 0.000 1.078 221 I HN 0.102 nan 8.210 nan 0.000 0.421 222 T N 1.453 116.133 114.554 0.210 0.000 2.821 222 T HA -0.041 4.302 4.350 -0.010 0.000 0.267 222 T C 2.118 176.900 174.700 0.137 0.000 1.046 222 T CA 1.343 63.593 62.100 0.250 0.000 1.139 222 T CB -0.218 68.751 68.868 0.170 0.000 0.871 222 T HN 0.423 nan 8.240 nan 0.000 0.454 223 A N 1.200 124.088 122.820 0.112 0.000 1.902 223 A HA 0.001 4.314 4.320 -0.010 0.000 0.217 223 A C 2.275 179.902 177.584 0.071 0.000 1.181 223 A CA 1.138 53.271 52.037 0.160 0.000 0.623 223 A CB -0.754 18.429 19.000 0.305 0.000 0.818 223 A HN 0.510 nan 8.150 nan 0.000 0.443 224 I N -0.692 119.839 120.570 -0.065 0.000 2.252 224 I HA -0.234 3.930 4.170 -0.010 0.000 0.245 224 I C 2.548 178.623 176.117 -0.070 0.000 1.102 224 I CA 1.630 62.839 61.300 -0.152 0.000 1.385 224 I CB -0.267 37.596 38.000 -0.228 0.000 1.064 224 I HN 0.536 nan 8.210 nan 0.000 0.414 225 E N 1.083 121.281 120.200 -0.002 0.000 2.118 225 E HA -0.256 4.087 4.350 -0.010 0.000 0.195 225 E C 2.339 178.977 176.600 0.065 0.000 0.992 225 E CA 1.385 57.821 56.400 0.061 0.000 0.804 225 E CB 0.002 29.833 29.700 0.218 0.000 0.741 225 E HN 0.436 nan 8.360 nan 0.000 0.458 226 M N -0.147 119.490 119.600 0.061 0.000 2.200 226 M HA -0.063 4.410 4.480 -0.010 0.000 0.265 226 M C 2.381 178.710 176.300 0.047 0.000 1.066 226 M CA 1.230 56.561 55.300 0.052 0.000 1.127 226 M CB 0.004 32.628 32.600 0.040 0.000 1.379 226 M HN 0.198 nan 8.290 nan 0.000 0.420 227 A N 0.377 123.189 122.820 -0.012 0.000 1.872 227 A HA -0.112 4.201 4.320 -0.010 0.000 0.214 227 A C 1.810 179.500 177.584 0.177 0.000 1.187 227 A CA 1.429 53.407 52.037 -0.098 0.000 0.614 227 A CB -0.372 18.306 19.000 -0.536 0.000 0.826 227 A HN 0.510 nan 8.150 nan 0.000 0.442 228 E N -2.245 118.009 120.200 0.090 0.000 2.460 228 E HA 0.304 4.648 4.350 -0.010 0.000 0.200 228 E C 1.114 177.761 176.600 0.078 0.000 1.011 228 E CA 0.327 56.796 56.400 0.116 0.000 0.912 228 E CB 0.343 30.072 29.700 0.049 0.000 0.953 228 E HN 0.707 nan 8.360 nan 0.000 0.494 229 G N 1.042 109.881 108.800 0.065 0.000 2.217 229 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.246 229 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.246 229 G C 0.182 175.102 174.900 0.032 0.000 0.990 229 G CA -0.021 45.111 45.100 0.053 0.000 0.627 229 G HN 0.559 nan 8.290 nan 0.000 0.522 230 A N -0.088 122.732 122.820 0.000 0.000 2.604 230 A HA 0.855 5.169 4.320 -0.010 0.000 0.295 230 A C -2.934 174.573 177.584 -0.129 0.000 1.067 230 A CA -0.587 51.421 52.037 -0.048 0.000 0.683 230 A CB 1.886 20.836 19.000 -0.084 0.000 1.281 230 A HN 0.312 nan 8.150 nan 0.000 0.407 231 P HA 0.418 nan 4.420 nan 0.000 0.274 231 P C -2.751 174.337 177.300 -0.353 0.000 1.237 231 P CA -1.223 61.621 63.100 -0.426 0.000 0.793 231 P CB -0.386 30.739 31.700 -0.958 0.000 0.977 232 P HA 0.117 nan 4.420 nan 0.000 0.268 232 P C 0.442 177.645 177.300 -0.161 0.000 1.205 232 P CA 0.268 63.257 63.100 -0.184 0.000 0.771 232 P CB 0.040 31.653 31.700 -0.144 0.000 0.858 233 L N -0.323 120.834 121.223 -0.111 0.000 4.759 233 L HA -0.305 4.029 4.340 -0.010 0.000 0.419 233 L C 1.767 178.536 176.870 -0.168 0.000 1.093 233 L CA 0.612 55.430 54.840 -0.038 0.000 1.037 233 L CB -2.880 39.238 42.059 0.098 0.000 2.095 233 L HN 0.523 nan 8.230 nan 0.000 0.739 234 C N -1.577 117.460 119.300 -0.439 0.000 2.413 234 C HA -0.101 4.353 4.460 -0.010 0.000 0.277 234 C C 2.418 177.178 174.990 -0.384 0.000 1.265 234 C CA 1.416 59.986 59.018 -0.748 0.000 1.752 234 C CB -1.669 25.741 27.740 -0.550 0.000 1.998 234 C HN 0.690 nan 8.230 nan 0.000 0.489 235 D N 0.555 120.848 120.400 -0.178 0.000 2.350 235 D HA 0.234 4.868 4.640 -0.010 0.000 0.216 235 D C 1.034 177.336 176.300 0.003 0.000 0.968 235 D CA 1.017 54.974 54.000 -0.070 0.000 0.894 235 D CB -0.266 40.507 40.800 -0.045 0.000 0.909 235 D HN 0.736 nan 8.370 nan 0.000 0.520 236 M N -0.353 119.276 119.600 0.047 0.000 2.444 236 M HA 0.282 4.756 4.480 -0.010 0.000 0.319 236 M C 0.272 176.706 176.300 0.224 0.000 1.183 236 M CA -0.853 54.531 55.300 0.140 0.000 1.032 236 M CB 1.758 34.451 32.600 0.156 0.000 1.569 236 M HN 0.203 nan 8.290 nan 0.000 0.468 237 H N 2.158 121.300 119.070 0.120 0.000 2.815 237 H HA 0.075 4.625 4.556 -0.010 0.000 0.350 237 H C -1.968 173.424 175.328 0.106 0.000 1.080 237 H CA -0.777 55.336 56.048 0.109 0.000 1.433 237 H CB 1.101 30.897 29.762 0.057 0.000 1.432 237 H HN 0.316 nan 8.280 nan 0.000 0.592 238 P HA -0.199 nan 4.420 nan 0.000 0.217 238 P C 1.804 179.122 177.300 0.030 0.000 1.148 238 P CA 1.233 64.239 63.100 -0.157 0.000 0.828 238 P CB 0.215 31.761 31.700 -0.256 0.000 0.783 239 M N -1.379 118.403 119.600 0.302 0.000 2.159 239 M HA -0.128 4.346 4.480 -0.010 0.000 0.263 239 M C 2.473 178.872 176.300 0.165 0.000 1.063 239 M CA 2.041 57.468 55.300 0.212 0.000 1.110 239 M CB -1.558 31.153 32.600 0.184 0.000 1.374 239 M HN -0.103 nan 8.290 nan 0.000 0.411 240 R N 0.067 120.684 120.500 0.195 0.000 2.090 240 R HA 0.189 4.522 4.340 -0.010 0.000 0.228 240 R C 2.260 178.679 176.300 0.198 0.000 1.110 240 R CA 1.659 57.870 56.100 0.186 0.000 0.973 240 R CB -1.658 28.736 30.300 0.158 0.000 0.869 240 R HN 0.525 nan 8.270 nan 0.000 0.440 241 A N 0.781 123.687 122.820 0.143 0.000 1.898 241 A HA 0.240 4.554 4.320 -0.010 0.000 0.216 241 A C 2.904 180.508 177.584 0.032 0.000 1.181 241 A CA 2.304 54.394 52.037 0.089 0.000 0.620 241 A CB -0.928 18.088 19.000 0.027 0.000 0.819 241 A HN 1.123 nan 8.150 nan 0.000 0.442 242 L N -1.675 119.558 121.223 0.016 0.000 2.079 242 L HA -0.027 4.306 4.340 -0.010 0.000 0.210 242 L C 2.624 179.527 176.870 0.056 0.000 1.081 242 L CA 2.794 57.637 54.840 0.004 0.000 0.752 242 L CB -1.924 40.139 42.059 0.007 0.000 0.896 242 L HN 0.590 nan 8.230 nan 0.000 0.433 243 F N -0.592 119.343 119.950 -0.026 0.000 2.163 243 F HA -0.018 4.502 4.527 -0.011 0.000 0.297 243 F C 2.044 177.832 175.800 -0.019 0.000 1.094 243 F CA 1.489 59.477 58.000 -0.021 0.000 1.290 243 F CB -0.078 38.916 39.000 -0.010 0.000 1.017 243 F HN 0.111 nan 8.300 nan 0.000 0.483 244 L N 0.633 121.823 121.223 -0.055 0.000 2.072 244 L HA -0.070 4.263 4.340 -0.010 0.000 0.205 244 L C 3.002 179.798 176.870 -0.124 0.000 1.079 244 L CA 1.672 56.438 54.840 -0.124 0.000 0.752 244 L CB -1.938 40.140 42.059 0.032 0.000 0.906 244 L HN 0.267 nan 8.230 nan 0.000 0.436 245 I N 0.144 120.671 120.570 -0.072 0.000 2.113 245 I HA -0.233 3.931 4.170 -0.010 0.000 0.242 245 I C 0.262 176.295 176.117 -0.139 0.000 1.064 245 I CA 2.507 63.771 61.300 -0.061 0.000 1.320 245 I CB -2.679 35.289 38.000 -0.053 0.000 1.028 245 I HN 0.271 nan 8.210 nan 0.000 0.406 246 P HA -0.035 nan 4.420 nan 0.000 0.225 246 P C 1.627 178.815 177.300 -0.186 0.000 1.156 246 P CA 1.095 64.070 63.100 -0.208 0.000 0.787 246 P CB -0.096 31.483 31.700 -0.201 0.000 0.802 247 R N -1.456 118.908 120.500 -0.227 0.000 2.087 247 R HA 0.115 4.449 4.340 -0.010 0.000 0.216 247 R C 0.625 176.848 176.300 -0.128 0.000 1.114 247 R CA 0.202 56.170 56.100 -0.219 0.000 1.002 247 R CB -0.328 29.743 30.300 -0.382 0.000 0.903 247 R HN 0.137 nan 8.270 nan 0.000 0.445 248 N N 1.997 120.637 118.700 -0.099 0.000 2.453 248 N HA 0.061 4.795 4.740 -0.010 0.000 0.253 248 N C -2.311 173.194 175.510 -0.008 0.000 1.252 248 N CA -0.890 52.135 53.050 -0.041 0.000 0.917 248 N CB 0.151 38.629 38.487 -0.016 0.000 1.117 248 N HN 0.049 nan 8.380 nan 0.000 0.442 249 P HA 0.129 nan 4.420 nan 0.000 0.274 249 P C -0.888 176.439 177.300 0.044 0.000 1.231 249 P CA -0.481 62.629 63.100 0.016 0.000 0.790 249 P CB 0.319 32.018 31.700 -0.003 0.000 0.951 250 A N 3.745 126.611 122.820 0.076 0.000 2.591 250 A HA 0.150 4.464 4.320 -0.010 0.000 0.244 250 A C -1.681 175.869 177.584 -0.058 0.000 1.031 250 A CA -0.436 51.645 52.037 0.074 0.000 0.767 250 A CB -1.815 17.206 19.000 0.036 0.000 0.942 250 A HN 0.432 nan 8.150 nan 0.000 0.514 251 P HA 0.515 nan 4.420 nan 0.000 0.270 251 P C 0.272 177.444 177.300 -0.213 0.000 1.223 251 P CA 0.277 63.281 63.100 -0.159 0.000 0.785 251 P CB 0.423 32.009 31.700 -0.189 0.000 0.923 252 R N -0.619 119.772 120.500 -0.181 0.000 2.855 252 R HA 0.790 5.124 4.340 -0.010 0.000 0.266 252 R C -0.543 175.643 176.300 -0.191 0.000 1.034 252 R CA -0.278 55.703 56.100 -0.199 0.000 0.944 252 R CB 0.087 30.305 30.300 -0.137 0.000 1.219 252 R HN 0.560 nan 8.270 nan 0.000 0.474 253 L N 1.098 122.189 121.223 -0.220 0.000 2.410 253 L HA 0.671 5.005 4.340 -0.010 0.000 0.273 253 L C 1.850 178.720 176.870 -0.001 0.000 1.152 253 L CA 0.414 55.157 54.840 -0.161 0.000 0.855 253 L CB -0.917 40.978 42.059 -0.275 0.000 1.129 253 L HN 1.489 nan 8.230 nan 0.000 0.463 254 K N 2.679 123.108 120.400 0.048 0.000 2.057 254 K HA 0.300 4.614 4.320 -0.010 0.000 0.207 254 K C 1.427 178.085 176.600 0.097 0.000 1.049 254 K CA 1.659 57.982 56.287 0.060 0.000 0.931 254 K CB -1.136 31.395 32.500 0.052 0.000 0.714 254 K HN 2.025 nan 8.250 nan 0.000 0.440 255 S N -0.104 115.713 115.700 0.196 0.000 2.584 255 S HA 0.525 4.989 4.470 -0.010 0.000 0.273 255 S C 1.299 175.967 174.600 0.114 0.000 1.311 255 S CA 0.181 58.448 58.200 0.111 0.000 1.034 255 S CB 0.848 64.052 63.200 0.007 0.000 0.939 255 S HN 0.750 nan 8.310 nan 0.000 0.513 256 K N 0.626 121.033 120.400 0.012 0.000 2.404 256 K HA 0.122 4.435 4.320 -0.010 0.000 0.194 256 K C 1.841 178.422 176.600 -0.032 0.000 1.023 256 K CA 1.010 57.307 56.287 0.017 0.000 1.094 256 K CB -0.833 31.668 32.500 0.002 0.000 0.841 256 K HN 0.825 nan 8.250 nan 0.000 0.523 257 K N -0.861 119.434 120.400 -0.175 0.000 2.211 257 K HA -0.073 4.241 4.320 -0.010 0.000 0.203 257 K C 0.570 177.032 176.600 -0.230 0.000 1.050 257 K CA 0.269 56.392 56.287 -0.273 0.000 0.945 257 K CB -1.140 31.104 32.500 -0.428 0.000 0.732 257 K HN 0.706 nan 8.250 nan 0.000 0.451 258 W N 2.945 124.292 121.300 0.078 0.000 2.158 258 W HA 0.279 4.933 4.660 -0.010 0.000 0.339 258 W C 1.044 177.637 176.519 0.123 0.000 1.294 258 W CA -0.199 57.238 57.345 0.153 0.000 1.231 258 W CB 0.252 29.828 29.460 0.193 0.000 1.143 258 W HN 0.313 nan 8.180 nan 0.000 0.571 259 S N 1.300 117.253 115.700 0.422 0.000 2.576 259 S HA 0.237 4.700 4.470 -0.010 0.000 0.272 259 S C 1.264 176.002 174.600 0.230 0.000 1.352 259 S CA 0.014 58.379 58.200 0.276 0.000 1.021 259 S CB 1.219 64.588 63.200 0.282 0.000 0.887 259 S HN 0.679 nan 8.310 nan 0.000 0.542 260 K N 1.472 121.969 120.400 0.161 0.000 2.148 260 K HA 0.013 4.327 4.320 -0.010 0.000 0.204 260 K C 2.569 179.257 176.600 0.145 0.000 1.050 260 K CA 1.969 58.328 56.287 0.120 0.000 0.942 260 K CB -1.943 30.612 32.500 0.092 0.000 0.724 260 K HN 0.962 nan 8.250 nan 0.000 0.446 261 K N 0.197 120.720 120.400 0.206 0.000 2.057 261 K HA 0.057 4.371 4.320 -0.010 0.000 0.206 261 K C 2.061 178.817 176.600 0.260 0.000 1.050 261 K CA 1.527 57.990 56.287 0.293 0.000 0.935 261 K CB -0.964 31.748 32.500 0.354 0.000 0.715 261 K HN 0.614 nan 8.250 nan 0.000 0.439 262 F N 1.538 121.413 119.950 -0.126 0.000 2.146 262 F HA -0.177 4.344 4.527 -0.010 0.000 0.298 262 F C 3.176 178.772 175.800 -0.340 0.000 1.096 262 F CA 1.863 59.469 58.000 -0.658 0.000 1.275 262 F CB -0.120 38.591 39.000 -0.483 0.000 1.008 262 F HN 0.400 nan 8.300 nan 0.000 0.480 263 Q N 0.449 120.138 119.800 -0.185 0.000 2.084 263 Q HA -0.193 4.140 4.340 -0.010 0.000 0.202 263 Q C 2.251 178.157 176.000 -0.157 0.000 0.978 263 Q CA 2.236 57.898 55.803 -0.236 0.000 0.844 263 Q CB -1.733 26.958 28.738 -0.078 0.000 0.898 263 Q HN 0.681 nan 8.270 nan 0.000 0.426 264 S N -0.540 115.160 115.700 0.001 0.000 2.383 264 S HA 0.042 4.506 4.470 -0.010 0.000 0.227 264 S C 1.833 176.466 174.600 0.055 0.000 1.026 264 S CA 1.516 59.781 58.200 0.107 0.000 0.981 264 S CB -0.430 62.930 63.200 0.268 0.000 0.818 264 S HN 0.665 nan 8.310 nan 0.000 0.472 265 F N 2.552 122.346 119.950 -0.260 0.000 2.075 265 F HA -0.072 4.449 4.527 -0.010 0.000 0.297 265 F C 2.663 178.223 175.800 -0.400 0.000 1.113 265 F CA 1.683 59.322 58.000 -0.602 0.000 1.218 265 F CB -0.619 38.045 39.000 -0.559 0.000 0.984 265 F HN 0.236 nan 8.300 nan 0.000 0.472 266 I N 0.548 120.812 120.570 -0.511 0.000 2.226 266 I HA -0.162 4.002 4.170 -0.010 0.000 0.245 266 I C 2.306 178.137 176.117 -0.477 0.000 1.100 266 I CA 2.692 63.645 61.300 -0.578 0.000 1.374 266 I CB -2.203 35.436 38.000 -0.602 0.000 1.057 266 I HN 0.415 nan 8.210 nan 0.000 0.413 267 E N 0.078 120.077 120.200 -0.336 0.000 2.153 267 E HA -0.204 4.140 4.350 -0.010 0.000 0.194 267 E C 2.305 178.786 176.600 -0.199 0.000 0.988 267 E CA 1.597 57.863 56.400 -0.225 0.000 0.811 267 E CB -1.153 28.468 29.700 -0.133 0.000 0.746 267 E HN 0.816 nan 8.360 nan 0.000 0.466 268 S N -0.443 115.116 115.700 -0.235 0.000 2.371 268 S HA -0.116 4.348 4.470 -0.010 0.000 0.224 268 S C 2.265 176.721 174.600 -0.241 0.000 1.029 268 S CA 0.940 59.032 58.200 -0.180 0.000 0.978 268 S CB -0.474 62.645 63.200 -0.135 0.000 0.833 268 S HN 0.770 nan 8.310 nan 0.000 0.466 269 C N 1.257 120.287 119.300 -0.449 0.000 2.453 269 C HA 0.113 4.567 4.460 -0.010 0.000 0.277 269 C C 1.310 176.140 174.990 -0.268 0.000 1.262 269 C CA 0.292 59.065 59.018 -0.408 0.000 1.718 269 C CB -1.181 26.175 27.740 -0.639 0.000 2.031 269 C HN 0.451 nan 8.230 nan 0.000 0.480 270 L N 1.652 122.648 121.223 -0.377 0.000 2.466 270 L HA 0.321 4.655 4.340 -0.010 0.000 0.248 270 L C -0.700 176.145 176.870 -0.042 0.000 1.240 270 L CA 0.047 54.627 54.840 -0.434 0.000 1.180 270 L CB -0.325 41.263 42.059 -0.785 0.000 1.413 270 L HN 0.033 nan 8.230 nan 0.000 0.406 271 V N 1.550 121.566 119.914 0.171 0.000 2.334 271 V HA 0.261 4.374 4.120 -0.010 0.000 0.281 271 V C 1.211 177.479 176.094 0.289 0.000 1.016 271 V CA -0.251 62.149 62.300 0.167 0.000 0.832 271 V CB 1.104 32.975 31.823 0.081 0.000 0.999 271 V HN 0.699 nan 8.190 nan 0.000 0.439 272 K N 4.125 124.674 120.400 0.249 0.000 2.044 272 K HA -0.167 4.147 4.320 -0.010 0.000 0.210 272 K C 1.064 177.682 176.600 0.031 0.000 1.049 272 K CA 2.009 58.354 56.287 0.098 0.000 0.927 272 K CB -0.431 32.096 32.500 0.044 0.000 0.713 272 K HN 0.688 nan 8.250 nan 0.000 0.443 273 N N 1.079 119.804 118.700 0.041 0.000 2.402 273 N HA -0.046 4.688 4.740 -0.010 0.000 0.259 273 N C 1.037 176.558 175.510 0.020 0.000 1.167 273 N CA 0.058 53.115 53.050 0.012 0.000 0.949 273 N CB 0.190 38.662 38.487 -0.025 0.000 1.212 273 N HN 0.604 nan 8.380 nan 0.000 0.493 274 H N 1.981 121.044 119.070 -0.012 0.000 2.456 274 H HA -0.120 4.430 4.556 -0.010 0.000 0.296 274 H C 1.263 176.599 175.328 0.013 0.000 1.079 274 H CA 1.643 57.696 56.048 0.008 0.000 1.322 274 H CB -0.368 29.392 29.762 -0.003 0.000 1.388 274 H HN 0.534 nan 8.280 nan 0.000 0.538 275 S N 0.195 115.573 115.700 -0.536 0.000 2.399 275 S HA -0.165 4.299 4.470 -0.010 0.000 0.231 275 S C 2.289 176.813 174.600 -0.127 0.000 1.022 275 S CA 1.501 59.500 58.200 -0.334 0.000 0.983 275 S CB -0.694 62.311 63.200 -0.326 0.000 0.803 275 S HN 0.748 nan 8.310 nan 0.000 0.480 276 Q N 0.713 120.463 119.800 -0.082 0.000 2.392 276 Q HA 0.360 4.694 4.340 -0.010 0.000 0.203 276 Q C 1.233 177.237 176.000 0.007 0.000 0.917 276 Q CA 0.040 55.826 55.803 -0.028 0.000 0.939 276 Q CB -0.458 28.267 28.738 -0.022 0.000 1.063 276 Q HN 0.717 nan 8.270 nan 0.000 0.516 277 R N 1.493 122.011 120.500 0.029 0.000 2.438 277 R HA 0.273 4.607 4.340 -0.010 0.000 0.287 277 R C -2.532 173.800 176.300 0.054 0.000 1.077 277 R CA -1.755 54.381 56.100 0.059 0.000 1.034 277 R CB 0.650 31.019 30.300 0.114 0.000 0.993 277 R HN 0.177 nan 8.270 nan 0.000 0.459 278 P HA 0.079 nan 4.420 nan 0.000 0.272 278 P C -1.069 176.277 177.300 0.077 0.000 1.223 278 P CA -0.174 62.963 63.100 0.062 0.000 0.784 278 P CB 0.935 32.677 31.700 0.071 0.000 0.923 279 A N 1.631 124.499 122.820 0.081 0.000 2.280 279 A HA 0.269 4.583 4.320 -0.010 0.000 0.268 279 A C 1.498 179.159 177.584 0.128 0.000 1.111 279 A CA 0.241 52.335 52.037 0.096 0.000 0.814 279 A CB -0.945 18.103 19.000 0.080 0.000 1.093 279 A HN 0.588 nan 8.150 nan 0.000 0.498 280 T N 0.245 114.901 114.554 0.171 0.000 2.684 280 T HA -0.062 4.282 4.350 -0.010 0.000 0.267 280 T C 2.161 176.946 174.700 0.142 0.000 1.036 280 T CA 2.234 64.445 62.100 0.185 0.000 1.148 280 T CB -0.763 68.255 68.868 0.250 0.000 0.863 280 T HN 0.952 nan 8.240 nan 0.000 0.436 281 E N 1.732 122.006 120.200 0.123 0.000 2.153 281 E HA -0.223 4.120 4.350 -0.010 0.000 0.194 281 E C 2.001 178.665 176.600 0.107 0.000 0.988 281 E CA 1.447 57.908 56.400 0.103 0.000 0.811 281 E CB -0.999 28.752 29.700 0.085 0.000 0.746 281 E HN 0.764 nan 8.360 nan 0.000 0.466 282 Q N -0.848 119.019 119.800 0.111 0.000 2.049 282 Q HA 0.074 4.408 4.340 -0.010 0.000 0.198 282 Q C 2.819 178.916 176.000 0.161 0.000 0.971 282 Q CA 1.690 57.563 55.803 0.116 0.000 0.833 282 Q CB -0.402 28.396 28.738 0.100 0.000 0.896 282 Q HN 0.636 nan 8.270 nan 0.000 0.434 283 L N 0.051 121.379 121.223 0.176 0.000 2.131 283 L HA -0.065 4.269 4.340 -0.010 0.000 0.210 283 L C 2.738 179.777 176.870 0.282 0.000 1.092 283 L CA 2.455 57.440 54.840 0.241 0.000 0.759 283 L CB -2.247 39.933 42.059 0.202 0.000 0.903 283 L HN 0.467 nan 8.230 nan 0.000 0.435 284 M N 0.063 119.781 119.600 0.197 0.000 2.229 284 M HA 0.110 4.584 4.480 -0.010 0.000 0.264 284 M C 2.626 179.013 176.300 0.145 0.000 1.063 284 M CA 2.655 58.047 55.300 0.153 0.000 1.114 284 M CB -1.978 30.688 32.600 0.111 0.000 1.387 284 M HN 0.786 nan 8.290 nan 0.000 0.420 285 K N -0.014 120.476 120.400 0.150 0.000 2.459 285 K HA 0.038 4.352 4.320 -0.010 0.000 0.193 285 K C 0.952 177.643 176.600 0.152 0.000 1.030 285 K CA 0.490 56.850 56.287 0.122 0.000 1.026 285 K CB -1.172 31.385 32.500 0.094 0.000 0.809 285 K HN 0.891 nan 8.250 nan 0.000 0.504 286 H N 1.029 120.184 119.070 0.141 0.000 2.964 286 H HA 0.062 4.612 4.556 -0.010 0.000 0.328 286 H C -1.882 173.539 175.328 0.154 0.000 1.030 286 H CA -1.742 54.415 56.048 0.182 0.000 1.445 286 H CB 1.689 31.641 29.762 0.316 0.000 1.449 286 H HN -0.054 nan 8.280 nan 0.000 0.581 287 P HA -0.220 nan 4.420 nan 0.000 0.217 287 P C 1.401 178.833 177.300 0.220 0.000 1.148 287 P CA 1.174 64.304 63.100 0.049 0.000 0.834 287 P CB -0.186 31.486 31.700 -0.047 0.000 0.783 288 F N -0.064 120.086 119.950 0.333 0.000 2.171 288 F HA -0.164 4.357 4.527 -0.010 0.000 0.300 288 F C 2.342 178.098 175.800 -0.072 0.000 1.090 288 F CA 1.573 59.645 58.000 0.121 0.000 1.293 288 F CB -0.808 38.240 39.000 0.080 0.000 1.013 288 F HN -0.155 nan 8.300 nan 0.000 0.486 289 I N -0.177 120.352 120.570 -0.068 0.000 2.429 289 I HA 0.077 4.241 4.170 -0.010 0.000 0.247 289 I C 2.449 178.505 176.117 -0.101 0.000 1.099 289 I CA 1.803 62.990 61.300 -0.187 0.000 1.422 289 I CB -1.974 35.998 38.000 -0.046 0.000 1.112 289 I HN 0.208 nan 8.210 nan 0.000 0.430 290 R N 1.248 121.748 120.500 0.000 0.000 2.075 290 R HA 0.053 4.387 4.340 -0.010 0.000 0.232 290 R C 1.482 177.767 176.300 -0.025 0.000 1.126 290 R CA 1.706 57.807 56.100 0.002 0.000 0.963 290 R CB -2.027 28.295 30.300 0.037 0.000 0.858 290 R HN 1.093 nan 8.270 nan 0.000 0.435 291 D N -0.084 120.298 120.400 -0.029 0.000 2.557 291 D HA 0.526 5.159 4.640 -0.010 0.000 0.236 291 D C 0.071 176.327 176.300 -0.074 0.000 1.154 291 D CA 0.322 54.302 54.000 -0.033 0.000 0.985 291 D CB 0.155 40.954 40.800 -0.002 0.000 1.010 291 D HN 0.866 nan 8.370 nan 0.000 0.516 292 Q N 1.526 121.270 119.800 -0.094 0.000 2.700 292 Q HA 0.525 4.858 4.340 -0.010 0.000 0.249 292 Q C -1.773 174.181 176.000 -0.077 0.000 1.033 292 Q CA -1.038 54.694 55.803 -0.119 0.000 0.804 292 Q CB 0.689 29.321 28.738 -0.176 0.000 1.164 292 Q HN 0.466 nan 8.270 nan 0.000 0.500 293 P HA -0.013 nan 4.420 nan 0.000 0.230 293 P C 0.290 177.567 177.300 -0.039 0.000 1.158 293 P CA 1.252 64.329 63.100 -0.038 0.000 0.769 293 P CB -0.173 31.512 31.700 -0.025 0.000 0.807 294 N N -0.407 118.263 118.700 -0.051 0.000 2.817 294 N HA 0.448 5.181 4.740 -0.010 0.000 0.234 294 N C 0.862 176.335 175.510 -0.061 0.000 1.066 294 N CA 0.258 53.279 53.050 -0.048 0.000 0.926 294 N CB -0.220 38.239 38.487 -0.046 0.000 1.176 294 N HN 0.264 nan 8.380 nan 0.000 0.506 295 E N -0.196 119.972 120.200 -0.053 0.000 2.228 295 E HA 0.195 4.539 4.350 -0.010 0.000 0.197 295 E C 2.285 178.858 176.600 -0.044 0.000 0.909 295 E CA 1.154 57.520 56.400 -0.056 0.000 0.911 295 E CB -0.677 28.993 29.700 -0.050 0.000 0.887 295 E HN 0.791 nan 8.360 nan 0.000 0.481 296 R N 0.102 120.581 120.500 -0.034 0.000 2.093 296 R HA 0.121 4.455 4.340 -0.010 0.000 0.224 296 R C 2.671 178.955 176.300 -0.027 0.000 1.101 296 R CA 2.285 58.368 56.100 -0.028 0.000 0.979 296 R CB -1.539 28.748 30.300 -0.022 0.000 0.877 296 R HN 0.683 nan 8.270 nan 0.000 0.441 297 Q N 0.123 119.907 119.800 -0.028 0.000 2.123 297 Q HA 0.306 4.640 4.340 -0.010 0.000 0.199 297 Q C 2.736 178.718 176.000 -0.030 0.000 0.966 297 Q CA 1.948 57.735 55.803 -0.026 0.000 0.845 297 Q CB -1.202 27.522 28.738 -0.024 0.000 0.907 297 Q HN 0.977 nan 8.270 nan 0.000 0.439 298 V N 0.660 120.551 119.914 -0.040 0.000 2.407 298 V HA -0.108 4.006 4.120 -0.010 0.000 0.248 298 V C 2.706 178.775 176.094 -0.042 0.000 1.055 298 V CA 3.471 65.743 62.300 -0.046 0.000 1.049 298 V CB -1.499 30.283 31.823 -0.067 0.000 0.662 298 V HN 0.713 nan 8.190 nan 0.000 0.455 299 R N -0.175 120.301 120.500 -0.040 0.000 2.081 299 R HA 0.035 4.369 4.340 -0.010 0.000 0.235 299 R C 2.452 178.736 176.300 -0.027 0.000 1.131 299 R CA 2.914 58.993 56.100 -0.034 0.000 0.960 299 R CB -1.789 28.491 30.300 -0.033 0.000 0.856 299 R HN 1.375 nan 8.270 nan 0.000 0.436 300 I N 0.110 120.666 120.570 -0.023 0.000 2.226 300 I HA -0.055 4.108 4.170 -0.010 0.000 0.245 300 I C 2.873 178.980 176.117 -0.017 0.000 1.100 300 I CA 2.793 64.083 61.300 -0.018 0.000 1.374 300 I CB -1.774 36.217 38.000 -0.016 0.000 1.057 300 I HN 0.679 nan 8.210 nan 0.000 0.413 301 Q N 0.172 119.960 119.800 -0.019 0.000 2.084 301 Q HA 0.013 4.346 4.340 -0.010 0.000 0.202 301 Q C 2.559 178.549 176.000 -0.016 0.000 0.978 301 Q CA 3.348 59.141 55.803 -0.017 0.000 0.844 301 Q CB -1.703 27.023 28.738 -0.019 0.000 0.898 301 Q HN 1.692 nan 8.270 nan 0.000 0.426 302 L N 0.376 121.587 121.223 -0.021 0.000 2.056 302 L HA 0.112 4.446 4.340 -0.010 0.000 0.207 302 L C 2.970 179.829 176.870 -0.018 0.000 1.078 302 L CA 3.207 58.034 54.840 -0.021 0.000 0.749 302 L CB -2.180 39.861 42.059 -0.029 0.000 0.901 302 L HN 0.786 nan 8.230 nan 0.000 0.433 303 K N 0.234 120.624 120.400 -0.018 0.000 2.057 303 K HA -0.159 4.154 4.320 -0.010 0.000 0.207 303 K C 2.147 178.741 176.600 -0.010 0.000 1.049 303 K CA 2.539 58.818 56.287 -0.014 0.000 0.931 303 K CB -2.152 30.340 32.500 -0.013 0.000 0.714 303 K HN 0.913 nan 8.250 nan 0.000 0.440 304 D N -1.095 119.299 120.400 -0.009 0.000 2.178 304 D HA -0.104 4.530 4.640 -0.010 0.000 0.202 304 D C 2.157 178.454 176.300 -0.005 0.000 0.974 304 D CA 2.141 56.137 54.000 -0.006 0.000 0.841 304 D CB -1.074 39.722 40.800 -0.006 0.000 0.953 304 D HN 0.934 nan 8.370 nan 0.000 0.478 305 H N -0.894 118.172 119.070 -0.007 0.000 2.357 305 H HA 0.433 4.982 4.556 -0.010 0.000 0.301 305 H C 1.939 177.265 175.328 -0.005 0.000 1.082 305 H CA 2.050 58.096 56.048 -0.004 0.000 1.342 305 H CB -0.806 28.953 29.762 -0.005 0.000 1.389 305 H HN 0.874 nan 8.280 nan 0.000 0.511 306 I N 0.000 120.565 120.570 -0.008 0.000 2.984 306 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 306 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 306 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494