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 5mba_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAAEADLA GKSWAPVFAN KNANGLDFLV ALFEKFPDSA NFFADFKGKS DATA SEQUENCE VADIKASPKL RDVSSRIFTR LNEFVNNAAN AGKMSAMLSQ FAKEHVGFGV DATA SEQUENCE GSAQFENVRS MFPGFVASVA APPAGADAAW TKLFGLIIDA LKAAGA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.531 174.600 -0.114 0.000 1.055 1 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 1 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 2 L N 2.291 123.432 121.223 -0.136 0.000 2.358 2 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 2 L C 0.974 177.776 176.870 -0.114 0.000 1.032 2 L CA 0.015 54.770 54.840 -0.142 0.000 0.805 2 L CB 1.626 43.568 42.059 -0.195 0.000 1.253 2 L HN 1.036 nan 8.230 nan 0.000 0.452 3 S N 0.064 115.702 115.700 -0.102 0.000 2.655 3 S HA 0.480 4.950 4.470 -0.000 0.000 0.265 3 S C 1.074 175.619 174.600 -0.091 0.000 1.240 3 S CA -0.097 58.053 58.200 -0.083 0.000 0.986 3 S CB 0.877 64.036 63.200 -0.068 0.000 0.985 3 S HN 0.696 nan 8.310 nan 0.000 0.562 4 A N 0.876 123.651 122.820 -0.074 0.000 1.930 4 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 4 A C 2.348 179.887 177.584 -0.074 0.000 1.175 4 A CA 1.636 53.629 52.037 -0.073 0.000 0.627 4 A CB -1.673 17.294 19.000 -0.056 0.000 0.815 4 A HN 1.248 nan 8.150 nan 0.000 0.443 5 A N 0.060 122.841 122.820 -0.065 0.000 1.858 5 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 5 A C 1.922 179.458 177.584 -0.081 0.000 1.190 5 A CA 1.706 53.706 52.037 -0.061 0.000 0.617 5 A CB -0.599 18.372 19.000 -0.048 0.000 0.827 5 A HN 0.627 nan 8.150 nan 0.000 0.443 6 E N -0.233 119.909 120.200 -0.098 0.000 2.051 6 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 6 E C 2.311 178.798 176.600 -0.188 0.000 0.991 6 E CA 0.993 57.313 56.400 -0.134 0.000 0.799 6 E CB -0.339 29.277 29.700 -0.140 0.000 0.748 6 E HN 0.605 nan 8.360 nan 0.000 0.449 7 A N 1.773 124.484 122.820 -0.182 0.000 1.978 7 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 7 A C 1.688 179.162 177.584 -0.183 0.000 1.170 7 A CA 1.798 53.704 52.037 -0.218 0.000 0.636 7 A CB -0.384 18.510 19.000 -0.177 0.000 0.810 7 A HN 0.123 nan 8.150 nan 0.000 0.448 8 D N 0.072 120.398 120.400 -0.123 0.000 2.144 8 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 8 D C 1.952 178.208 176.300 -0.073 0.000 0.978 8 D CA 1.058 55.010 54.000 -0.081 0.000 0.833 8 D CB -0.304 40.465 40.800 -0.051 0.000 0.961 8 D HN 0.491 nan 8.370 nan 0.000 0.470 9 L N 0.733 121.900 121.223 -0.094 0.000 2.083 9 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 9 L C 2.585 179.398 176.870 -0.095 0.000 1.083 9 L CA 1.049 55.848 54.840 -0.068 0.000 0.752 9 L CB -0.430 41.591 42.059 -0.063 0.000 0.899 9 L HN -0.039 nan 8.230 nan 0.000 0.433 10 A N 0.454 123.110 122.820 -0.273 0.000 1.898 10 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 10 A C 2.428 179.936 177.584 -0.127 0.000 1.181 10 A CA 1.627 53.360 52.037 -0.506 0.000 0.620 10 A CB -1.230 17.188 19.000 -0.969 0.000 0.819 10 A HN 0.420 nan 8.150 nan 0.000 0.442 11 G N -0.540 108.200 108.800 -0.099 0.000 2.422 11 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 11 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 11 G C 1.673 176.676 174.900 0.172 0.000 1.146 11 G CA 1.204 46.345 45.100 0.069 0.000 0.769 11 G HN 0.544 nan 8.290 nan 0.000 0.547 12 K N 0.713 121.177 120.400 0.106 0.000 2.057 12 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 12 K C 2.925 179.634 176.600 0.180 0.000 1.049 12 K CA 1.546 57.903 56.287 0.117 0.000 0.931 12 K CB -0.060 32.481 32.500 0.069 0.000 0.714 12 K HN 0.467 nan 8.250 nan 0.000 0.440 13 S N -0.215 115.643 115.700 0.264 0.000 2.461 13 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 13 S C 1.715 176.564 174.600 0.415 0.000 1.005 13 S CA 0.155 58.554 58.200 0.332 0.000 0.942 13 S CB -0.508 62.973 63.200 0.469 0.000 0.776 13 S HN 0.527 nan 8.310 nan 0.000 0.514 14 W N 2.379 123.856 121.300 0.296 0.000 2.453 14 W HA 0.057 4.717 4.660 0.000 0.000 0.289 14 W C 2.298 178.928 176.519 0.184 0.000 1.215 14 W CA 0.696 58.206 57.345 0.276 0.000 1.297 14 W CB -0.314 29.343 29.460 0.328 0.000 1.113 14 W HN 0.432 nan 8.180 nan 0.000 0.551 15 A N 2.029 124.938 122.820 0.148 0.000 1.869 15 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 15 A C -0.226 177.334 177.584 -0.041 0.000 1.203 15 A CA 2.509 54.566 52.037 0.034 0.000 0.638 15 A CB -2.306 16.748 19.000 0.090 0.000 0.831 15 A HN 0.241 nan 8.150 nan 0.000 0.450 16 P HA -0.087 nan 4.420 nan 0.000 0.218 16 P C 1.616 178.851 177.300 -0.109 0.000 1.148 16 P CA 1.354 64.425 63.100 -0.049 0.000 0.822 16 P CB -0.223 31.458 31.700 -0.031 0.000 0.784 17 V N -0.958 118.851 119.914 -0.176 0.000 2.270 17 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 17 V C 2.229 178.160 176.094 -0.271 0.000 1.043 17 V CA 1.595 63.754 62.300 -0.235 0.000 1.014 17 V CB -1.404 30.230 31.823 -0.316 0.000 0.645 17 V HN -0.035 nan 8.190 nan 0.000 0.447 18 F N 1.454 120.917 119.950 -0.812 0.000 2.250 18 F HA -0.132 4.395 4.527 0.000 0.000 0.301 18 F C 2.270 177.942 175.800 -0.214 0.000 1.077 18 F CA 0.757 58.380 58.000 -0.628 0.000 1.348 18 F CB -0.637 37.839 39.000 -0.874 0.000 1.040 18 F HN 0.083 nan 8.300 nan 0.000 0.509 19 A N -0.221 122.510 122.820 -0.149 0.000 1.986 19 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 19 A C 1.001 178.497 177.584 -0.146 0.000 1.171 19 A CA 1.899 53.862 52.037 -0.123 0.000 0.640 19 A CB -0.847 18.113 19.000 -0.065 0.000 0.811 19 A HN 0.546 nan 8.150 nan 0.000 0.451 20 N N -1.263 117.359 118.700 -0.131 0.000 2.844 20 N HA 0.194 4.934 4.740 -0.000 0.000 0.268 20 N C 0.578 176.036 175.510 -0.087 0.000 1.574 20 N CA -0.222 52.768 53.050 -0.100 0.000 0.838 20 N CB 0.987 39.439 38.487 -0.059 0.000 1.177 20 N HN 0.388 nan 8.380 nan 0.000 0.495 21 K N 1.188 121.485 120.400 -0.172 0.000 2.057 21 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 21 K C 0.932 177.472 176.600 -0.100 0.000 1.049 21 K CA 1.525 57.748 56.287 -0.108 0.000 0.931 21 K CB 0.101 32.379 32.500 -0.369 0.000 0.714 21 K HN 0.449 nan 8.250 nan 0.000 0.440 22 N N 0.067 118.706 118.700 -0.101 0.000 2.028 22 N HA -0.177 4.563 4.740 -0.000 0.000 0.194 22 N C 1.937 177.388 175.510 -0.098 0.000 1.050 22 N CA 1.251 54.247 53.050 -0.090 0.000 0.848 22 N CB -0.219 38.231 38.487 -0.061 0.000 1.038 22 N HN 0.254 nan 8.380 nan 0.000 0.423 23 A N 1.137 123.917 122.820 -0.066 0.000 1.933 23 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 23 A C 1.813 179.383 177.584 -0.024 0.000 1.175 23 A CA 1.505 53.515 52.037 -0.045 0.000 0.628 23 A CB -0.674 18.309 19.000 -0.028 0.000 0.814 23 A HN 0.356 nan 8.150 nan 0.000 0.444 24 N N -0.625 118.076 118.700 0.003 0.000 2.250 24 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 24 N C 1.855 177.345 175.510 -0.032 0.000 1.017 24 N CA 0.639 53.781 53.050 0.154 0.000 0.866 24 N CB -0.240 38.428 38.487 0.301 0.000 0.985 24 N HN 0.469 nan 8.380 nan 0.000 0.429 25 G N 1.228 109.652 108.800 -0.627 0.000 2.418 25 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 25 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 25 G C 1.397 176.021 174.900 -0.461 0.000 1.158 25 G CA 0.524 44.822 45.100 -1.335 0.000 0.771 25 G HN 0.044 nan 8.290 nan 0.000 0.545 26 L N 1.051 122.125 121.223 -0.248 0.000 2.017 26 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 26 L C 2.431 179.218 176.870 -0.139 0.000 1.073 26 L CA 1.520 56.262 54.840 -0.163 0.000 0.745 26 L CB -0.626 41.368 42.059 -0.108 0.000 0.894 26 L HN 0.123 nan 8.230 nan 0.000 0.432 27 D N -1.186 119.190 120.400 -0.040 0.000 2.123 27 D HA -0.261 4.379 4.640 -0.000 0.000 0.196 27 D C 2.108 178.404 176.300 -0.008 0.000 0.992 27 D CA 1.253 55.289 54.000 0.061 0.000 0.833 27 D CB -0.122 40.825 40.800 0.244 0.000 0.954 27 D HN 0.302 nan 8.370 nan 0.000 0.455 28 F N 1.192 120.961 119.950 -0.301 0.000 2.134 28 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 28 F C 2.084 177.590 175.800 -0.491 0.000 1.097 28 F CA 0.797 58.329 58.000 -0.780 0.000 1.264 28 F CB -0.450 38.170 39.000 -0.632 0.000 1.001 28 F HN -0.125 nan 8.300 nan 0.000 0.479 29 L N -0.052 120.805 121.223 -0.611 0.000 2.017 29 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 29 L C 2.424 178.705 176.870 -0.983 0.000 1.073 29 L CA 1.488 55.788 54.840 -0.901 0.000 0.745 29 L CB -0.937 40.747 42.059 -0.626 0.000 0.894 29 L HN 0.085 nan 8.230 nan 0.000 0.432 30 V N -0.392 119.201 119.914 -0.535 0.000 2.287 30 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 30 V C 2.714 178.656 176.094 -0.254 0.000 1.053 30 V CA 1.717 63.830 62.300 -0.313 0.000 1.027 30 V CB -1.204 30.519 31.823 -0.167 0.000 0.646 30 V HN 0.573 nan 8.190 nan 0.000 0.447 31 A N -0.407 122.258 122.820 -0.258 0.000 1.908 31 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 31 A C 2.172 179.635 177.584 -0.201 0.000 1.181 31 A CA 2.251 54.187 52.037 -0.168 0.000 0.627 31 A CB -0.607 18.337 19.000 -0.093 0.000 0.818 31 A HN 0.460 nan 8.150 nan 0.000 0.445 32 L N -1.353 119.609 121.223 -0.435 0.000 1.994 32 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 32 L C 2.174 179.059 176.870 0.024 0.000 1.071 32 L CA 2.007 56.667 54.840 -0.300 0.000 0.745 32 L CB -0.732 40.905 42.059 -0.703 0.000 0.892 32 L HN 0.343 nan 8.230 nan 0.000 0.431 33 F N 0.441 120.310 119.950 -0.136 0.000 2.216 33 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 33 F C 2.501 178.257 175.800 -0.073 0.000 1.085 33 F CA 1.191 59.141 58.000 -0.084 0.000 1.326 33 F CB -1.073 37.834 39.000 -0.156 0.000 1.027 33 F HN 0.302 nan 8.300 nan 0.000 0.497 34 E N 0.095 120.343 120.200 0.079 0.000 2.072 34 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 34 E C 1.999 178.551 176.600 -0.079 0.000 0.982 34 E CA 0.972 57.370 56.400 -0.005 0.000 0.803 34 E CB -0.157 29.521 29.700 -0.036 0.000 0.755 34 E HN 0.387 nan 8.360 nan 0.000 0.453 35 K N -0.154 120.168 120.400 -0.130 0.000 2.243 35 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 35 K C -0.009 176.105 176.600 -0.810 0.000 1.051 35 K CA 0.573 56.590 56.287 -0.450 0.000 0.970 35 K CB 0.336 32.559 32.500 -0.461 0.000 0.755 35 K HN -0.002 nan 8.250 nan 0.000 0.465 36 F N 0.464 120.433 119.950 0.033 0.000 2.809 36 F HA 0.246 4.773 4.527 -0.000 0.000 0.369 36 F C -2.098 173.763 175.800 0.101 0.000 1.225 36 F CA -2.352 55.682 58.000 0.057 0.000 1.201 36 F CB 1.526 40.552 39.000 0.044 0.000 1.527 36 F HN -0.173 nan 8.300 nan 0.000 0.565 37 P HA -0.225 nan 4.420 nan 0.000 0.216 37 P C 1.350 178.707 177.300 0.094 0.000 1.150 37 P CA 1.709 64.861 63.100 0.087 0.000 0.843 37 P CB 0.158 31.871 31.700 0.022 0.000 0.787 38 D N 0.071 120.558 120.400 0.146 0.000 2.218 38 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 38 D C 1.533 177.978 176.300 0.242 0.000 0.976 38 D CA 1.563 55.645 54.000 0.137 0.000 0.853 38 D CB -0.903 39.998 40.800 0.168 0.000 0.939 38 D HN 0.260 nan 8.370 nan 0.000 0.481 39 S N 1.239 117.157 115.700 0.363 0.000 2.400 39 S HA -0.064 4.406 4.470 -0.000 0.000 0.232 39 S C 2.315 177.244 174.600 0.548 0.000 1.025 39 S CA 1.012 59.547 58.200 0.558 0.000 0.993 39 S CB -0.562 62.948 63.200 0.517 0.000 0.808 39 S HN 0.442 nan 8.310 nan 0.000 0.478 40 A N 2.610 125.460 122.820 0.051 0.000 2.067 40 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 40 A C 1.949 179.592 177.584 0.098 0.000 1.158 40 A CA 1.318 53.185 52.037 -0.283 0.000 0.661 40 A CB -0.725 17.738 19.000 -0.895 0.000 0.801 40 A HN 0.502 nan 8.150 nan 0.000 0.452 41 N N -0.809 117.911 118.700 0.033 0.000 2.453 41 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 41 N C 0.808 176.238 175.510 -0.134 0.000 1.041 41 N CA 0.913 53.909 53.050 -0.091 0.000 0.900 41 N CB -0.492 37.868 38.487 -0.212 0.000 0.961 41 N HN 0.567 nan 8.380 nan 0.000 0.443 42 F N -0.603 119.383 119.950 0.060 0.000 2.615 42 F HA 0.170 4.697 4.527 -0.000 0.000 0.297 42 F C 0.335 176.014 175.800 -0.201 0.000 1.124 42 F CA 0.048 58.003 58.000 -0.074 0.000 1.451 42 F CB -0.109 38.811 39.000 -0.134 0.000 1.103 42 F HN -0.171 nan 8.300 nan 0.000 0.569 43 F N -0.186 119.847 119.950 0.138 0.000 2.424 43 F HA 0.406 4.933 4.527 0.000 0.000 0.356 43 F C 1.278 176.992 175.800 -0.142 0.000 1.110 43 F CA -0.653 57.331 58.000 -0.028 0.000 1.161 43 F CB 0.760 39.761 39.000 0.002 0.000 1.115 43 F HN -0.103 nan 8.300 nan 0.000 0.507 44 A N 2.583 125.370 122.820 -0.055 0.000 1.883 44 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 44 A C 1.967 179.476 177.584 -0.124 0.000 1.186 44 A CA 2.042 54.024 52.037 -0.092 0.000 0.624 44 A CB -0.497 18.427 19.000 -0.126 0.000 0.822 44 A HN 0.757 nan 8.150 nan 0.000 0.444 45 D N -1.329 118.906 120.400 -0.275 0.000 2.264 45 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 45 D C 0.762 176.906 176.300 -0.260 0.000 0.966 45 D CA 1.041 54.806 54.000 -0.392 0.000 0.864 45 D CB -0.161 40.229 40.800 -0.683 0.000 0.933 45 D HN 0.529 nan 8.370 nan 0.000 0.499 46 F N 0.479 120.446 119.950 0.027 0.000 2.728 46 F HA 0.213 4.740 4.527 -0.000 0.000 0.314 46 F C 0.965 176.705 175.800 -0.101 0.000 1.094 46 F CA -0.973 56.983 58.000 -0.073 0.000 1.217 46 F CB -0.233 38.642 39.000 -0.208 0.000 1.056 46 F HN -0.336 nan 8.300 nan 0.000 0.577 47 K N 0.906 121.358 120.400 0.087 0.000 2.491 47 K HA 0.288 4.608 4.320 -0.000 0.000 0.279 47 K C 1.365 177.962 176.600 -0.006 0.000 1.026 47 K CA 1.280 57.575 56.287 0.012 0.000 1.070 47 K CB 0.001 32.491 32.500 -0.016 0.000 0.887 47 K HN 0.455 nan 8.250 nan 0.000 0.481 48 G N 3.468 112.249 108.800 -0.031 0.000 2.299 48 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.237 48 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.237 48 G C -0.217 174.666 174.900 -0.028 0.000 1.027 48 G CA 0.253 45.335 45.100 -0.029 0.000 0.619 48 G HN 0.605 nan 8.290 nan 0.000 0.513 49 K N 1.564 121.952 120.400 -0.020 0.000 2.202 49 K HA 0.540 4.859 4.320 -0.000 0.000 0.264 49 K C 0.982 177.544 176.600 -0.063 0.000 1.010 49 K CA 0.261 56.533 56.287 -0.025 0.000 0.940 49 K CB 1.090 33.594 32.500 0.007 0.000 0.983 49 K HN 0.494 nan 8.250 nan 0.000 0.475 50 S N -0.065 115.603 115.700 -0.053 0.000 2.681 50 S HA 0.098 4.568 4.470 -0.000 0.000 0.270 50 S C 1.358 175.914 174.600 -0.073 0.000 1.209 50 S CA -0.956 57.209 58.200 -0.059 0.000 0.988 50 S CB 1.143 64.320 63.200 -0.040 0.000 1.006 50 S HN 0.307 nan 8.310 nan 0.000 0.558 51 V N 1.359 121.238 119.914 -0.059 0.000 2.332 51 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 51 V C 2.954 179.015 176.094 -0.056 0.000 1.055 51 V CA 2.369 64.639 62.300 -0.050 0.000 1.038 51 V CB -1.755 30.055 31.823 -0.022 0.000 0.651 51 V HN 1.000 nan 8.190 nan 0.000 0.450 52 A N -0.269 122.524 122.820 -0.044 0.000 1.902 52 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 52 A C 2.036 179.596 177.584 -0.040 0.000 1.181 52 A CA 2.024 54.038 52.037 -0.038 0.000 0.623 52 A CB -0.607 18.376 19.000 -0.028 0.000 0.818 52 A HN 0.555 nan 8.150 nan 0.000 0.443 53 D N -0.041 120.336 120.400 -0.039 0.000 2.117 53 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 53 D C 1.896 178.171 176.300 -0.041 0.000 0.987 53 D CA 1.317 55.300 54.000 -0.028 0.000 0.829 53 D CB -0.293 40.497 40.800 -0.017 0.000 0.961 53 D HN 0.539 nan 8.370 nan 0.000 0.460 54 I N 1.162 121.675 120.570 -0.096 0.000 2.202 54 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 54 I C 2.346 178.369 176.117 -0.156 0.000 1.091 54 I CA 1.060 62.236 61.300 -0.207 0.000 1.368 54 I CB -0.109 37.664 38.000 -0.377 0.000 1.058 54 I HN -0.085 nan 8.210 nan 0.000 0.410 55 K N 0.987 121.323 120.400 -0.107 0.000 2.103 55 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 55 K C 2.036 178.605 176.600 -0.051 0.000 1.048 55 K CA 1.610 57.848 56.287 -0.082 0.000 0.930 55 K CB -0.307 32.157 32.500 -0.061 0.000 0.716 55 K HN 0.326 nan 8.250 nan 0.000 0.444 56 A N 1.262 124.061 122.820 -0.034 0.000 2.206 56 A HA -0.005 4.315 4.320 -0.000 0.000 0.211 56 A C 1.098 178.685 177.584 0.005 0.000 1.158 56 A CA 0.091 52.120 52.037 -0.013 0.000 0.761 56 A CB 0.004 18.998 19.000 -0.010 0.000 0.801 56 A HN 0.167 nan 8.150 nan 0.000 0.473 57 S N 0.643 116.351 115.700 0.014 0.000 2.531 57 S HA 0.322 4.792 4.470 -0.000 0.000 0.279 57 S C -1.384 173.256 174.600 0.067 0.000 1.305 57 S CA -1.217 57.022 58.200 0.064 0.000 1.058 57 S CB 0.731 64.016 63.200 0.141 0.000 0.899 57 S HN 0.235 nan 8.310 nan 0.000 0.493 58 P HA 0.061 nan 4.420 nan 0.000 0.237 58 P C 0.333 177.679 177.300 0.076 0.000 1.178 58 P CA 0.720 63.853 63.100 0.054 0.000 0.766 58 P CB 0.084 31.809 31.700 0.041 0.000 0.876 59 K N -0.904 119.570 120.400 0.123 0.000 2.379 59 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 59 K C 1.752 178.485 176.600 0.223 0.000 1.031 59 K CA -0.039 56.336 56.287 0.147 0.000 1.037 59 K CB -0.325 32.264 32.500 0.147 0.000 0.824 59 K HN 0.050 nan 8.250 nan 0.000 0.516 60 L N 1.885 123.237 121.223 0.215 0.000 2.012 60 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 60 L C 2.411 179.341 176.870 0.099 0.000 1.073 60 L CA 1.796 56.731 54.840 0.158 0.000 0.748 60 L CB -0.344 41.707 42.059 -0.013 0.000 0.891 60 L HN -0.021 nan 8.230 nan 0.000 0.431 61 R N -0.185 120.352 120.500 0.063 0.000 2.096 61 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 61 R C 1.897 178.237 176.300 0.068 0.000 1.127 61 R CA 1.888 58.011 56.100 0.039 0.000 0.968 61 R CB -0.755 29.558 30.300 0.021 0.000 0.861 61 R HN 0.434 nan 8.270 nan 0.000 0.440 62 D N -0.770 119.684 120.400 0.089 0.000 2.104 62 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 62 D C 1.808 178.190 176.300 0.136 0.000 0.994 62 D CA 1.677 55.737 54.000 0.100 0.000 0.830 62 D CB -0.030 40.821 40.800 0.085 0.000 0.959 62 D HN 0.078 nan 8.370 nan 0.000 0.452 63 V N 0.636 120.649 119.914 0.165 0.000 2.261 63 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 63 V C 2.538 178.757 176.094 0.209 0.000 1.047 63 V CA 2.009 64.438 62.300 0.215 0.000 1.015 63 V CB -0.938 31.052 31.823 0.279 0.000 0.642 63 V HN 0.310 nan 8.190 nan 0.000 0.446 64 S N 1.231 117.007 115.700 0.126 0.000 2.399 64 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 64 S C 2.122 176.782 174.600 0.100 0.000 1.022 64 S CA 1.762 60.003 58.200 0.069 0.000 0.983 64 S CB -0.652 62.498 63.200 -0.084 0.000 0.803 64 S HN 0.748 nan 8.310 nan 0.000 0.480 65 S N 3.368 119.137 115.700 0.115 0.000 2.371 65 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 65 S C 2.104 176.870 174.600 0.276 0.000 1.029 65 S CA 0.766 59.066 58.200 0.168 0.000 0.978 65 S CB -0.740 62.531 63.200 0.117 0.000 0.833 65 S HN 0.859 nan 8.310 nan 0.000 0.466 66 R N 1.251 121.907 120.500 0.260 0.000 2.115 66 R HA 0.112 4.452 4.340 -0.000 0.000 0.230 66 R C 2.138 178.671 176.300 0.387 0.000 1.111 66 R CA 1.422 57.698 56.100 0.293 0.000 0.976 66 R CB -0.768 29.686 30.300 0.257 0.000 0.870 66 R HN 0.443 nan 8.270 nan 0.000 0.445 67 I N 0.297 121.132 120.570 0.442 0.000 2.202 67 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 67 I C 1.855 178.354 176.117 0.637 0.000 1.091 67 I CA 1.160 62.790 61.300 0.550 0.000 1.368 67 I CB -0.218 38.140 38.000 0.597 0.000 1.058 67 I HN 0.087 nan 8.210 nan 0.000 0.410 68 F N 1.006 121.196 119.950 0.399 0.000 2.234 68 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 68 F C 2.695 178.830 175.800 0.558 0.000 1.087 68 F CA 1.216 59.539 58.000 0.539 0.000 1.340 68 F CB -1.244 38.106 39.000 0.584 0.000 1.031 68 F HN 0.024 nan 8.300 nan 0.000 0.500 69 T N -0.719 114.206 114.554 0.620 0.000 2.777 69 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 69 T C 2.108 176.975 174.700 0.279 0.000 1.040 69 T CA 1.499 63.875 62.100 0.459 0.000 1.141 69 T CB -0.142 68.933 68.868 0.344 0.000 0.868 69 T HN 0.020 nan 8.240 nan 0.000 0.444 70 R N 0.808 121.472 120.500 0.273 0.000 2.115 70 R HA 0.204 4.544 4.340 -0.000 0.000 0.226 70 R C 2.220 178.552 176.300 0.052 0.000 1.100 70 R CA 0.922 57.106 56.100 0.139 0.000 0.980 70 R CB -0.782 29.672 30.300 0.257 0.000 0.875 70 R HN 0.336 nan 8.270 nan 0.000 0.445 71 L N 0.725 122.016 121.223 0.114 0.000 2.093 71 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 71 L C 2.207 178.850 176.870 -0.378 0.000 1.085 71 L CA 1.686 56.451 54.840 -0.125 0.000 0.755 71 L CB -0.536 41.316 42.059 -0.344 0.000 0.904 71 L HN 0.502 nan 8.230 nan 0.000 0.435 72 N N -0.230 118.335 118.700 -0.224 0.000 2.120 72 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 72 N C 1.514 176.870 175.510 -0.258 0.000 1.024 72 N CA 1.136 54.000 53.050 -0.310 0.000 0.852 72 N CB 0.194 38.432 38.487 -0.415 0.000 1.003 72 N HN 0.306 nan 8.380 nan 0.000 0.424 73 E N 0.199 120.284 120.200 -0.191 0.000 2.150 73 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 73 E C 1.756 178.181 176.600 -0.292 0.000 0.985 73 E CA 0.653 56.918 56.400 -0.226 0.000 0.814 73 E CB -0.449 29.113 29.700 -0.229 0.000 0.752 73 E HN 0.431 nan 8.360 nan 0.000 0.466 74 F N 0.530 120.294 119.950 -0.309 0.000 2.146 74 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 74 F C 2.442 177.994 175.800 -0.413 0.000 1.096 74 F CA 0.594 58.370 58.000 -0.375 0.000 1.275 74 F CB -0.614 38.095 39.000 -0.486 0.000 1.008 74 F HN -0.158 nan 8.300 nan 0.000 0.480 75 V N 0.150 119.883 119.914 -0.301 0.000 2.343 75 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 75 V C 2.110 178.047 176.094 -0.261 0.000 1.051 75 V CA 1.945 64.003 62.300 -0.403 0.000 1.036 75 V CB -0.699 30.792 31.823 -0.553 0.000 0.654 75 V HN 0.301 nan 8.190 nan 0.000 0.451 76 N N 0.736 119.314 118.700 -0.205 0.000 2.223 76 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 76 N C 1.393 176.825 175.510 -0.130 0.000 1.016 76 N CA 1.173 54.140 53.050 -0.139 0.000 0.863 76 N CB -0.339 38.081 38.487 -0.113 0.000 0.983 76 N HN 0.477 nan 8.380 nan 0.000 0.429 77 N N -0.120 118.494 118.700 -0.143 0.000 2.205 77 N HA 0.200 4.940 4.740 -0.000 0.000 0.201 77 N C 1.133 176.574 175.510 -0.115 0.000 1.128 77 N CA 0.069 53.046 53.050 -0.120 0.000 0.867 77 N CB 0.404 38.812 38.487 -0.131 0.000 0.996 77 N HN 0.090 nan 8.380 nan 0.000 0.503 78 A N 1.083 123.817 122.820 -0.144 0.000 1.997 78 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 78 A C 1.997 179.495 177.584 -0.144 0.000 1.172 78 A CA 2.063 54.001 52.037 -0.165 0.000 0.645 78 A CB -0.367 18.481 19.000 -0.254 0.000 0.813 78 A HN 0.278 nan 8.150 nan 0.000 0.454 79 A N -1.337 121.407 122.820 -0.127 0.000 2.307 79 A HA 0.208 4.528 4.320 -0.000 0.000 0.218 79 A C 0.692 178.226 177.584 -0.083 0.000 1.228 79 A CA 0.118 52.091 52.037 -0.106 0.000 0.857 79 A CB -0.263 18.678 19.000 -0.099 0.000 0.897 79 A HN 0.379 nan 8.150 nan 0.000 0.495 80 N N 0.417 119.068 118.700 -0.081 0.000 2.626 80 N HA 0.442 5.182 4.740 -0.000 0.000 0.242 80 N C 0.841 176.314 175.510 -0.062 0.000 1.005 80 N CA 0.436 53.447 53.050 -0.066 0.000 0.905 80 N CB 1.282 39.730 38.487 -0.064 0.000 1.128 80 N HN 0.076 nan 8.380 nan 0.000 0.512 81 A N 2.796 125.582 122.820 -0.057 0.000 1.986 81 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 81 A C 1.882 179.440 177.584 -0.043 0.000 1.171 81 A CA 2.054 54.060 52.037 -0.051 0.000 0.640 81 A CB -0.792 18.179 19.000 -0.047 0.000 0.811 81 A HN 0.646 nan 8.150 nan 0.000 0.451 82 G N -0.478 108.297 108.800 -0.042 0.000 2.414 82 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 82 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 82 G C 1.683 176.559 174.900 -0.039 0.000 1.188 82 G CA 1.055 46.133 45.100 -0.036 0.000 0.783 82 G HN 0.566 nan 8.290 nan 0.000 0.537 83 K N -0.498 119.873 120.400 -0.049 0.000 2.097 83 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 83 K C 2.670 179.236 176.600 -0.057 0.000 1.050 83 K CA 0.923 57.174 56.287 -0.060 0.000 0.938 83 K CB -0.162 32.293 32.500 -0.075 0.000 0.718 83 K HN 0.151 nan 8.250 nan 0.000 0.442 84 M N 0.616 120.189 119.600 -0.045 0.000 2.108 84 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 84 M C 2.253 178.554 176.300 0.001 0.000 1.066 84 M CA 1.427 56.719 55.300 -0.013 0.000 1.107 84 M CB -0.979 31.603 32.600 -0.030 0.000 1.356 84 M HN 0.041 nan 8.290 nan 0.000 0.406 85 S N 0.704 116.394 115.700 -0.017 0.000 2.377 85 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 85 S C 2.013 176.614 174.600 0.001 0.000 1.042 85 S CA 1.961 60.154 58.200 -0.011 0.000 1.086 85 S CB -0.392 62.797 63.200 -0.018 0.000 0.995 85 S HN 0.587 nan 8.310 nan 0.000 0.428 86 A N 0.843 123.657 122.820 -0.009 0.000 1.877 86 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 86 A C 2.211 179.797 177.584 0.003 0.000 1.186 86 A CA 1.772 53.804 52.037 -0.008 0.000 0.620 86 A CB -0.642 18.344 19.000 -0.023 0.000 0.822 86 A HN 0.534 nan 8.150 nan 0.000 0.443 87 M N -0.806 118.782 119.600 -0.020 0.000 2.086 87 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 87 M C 2.155 178.538 176.300 0.138 0.000 1.067 87 M CA 1.482 56.752 55.300 -0.050 0.000 1.116 87 M CB -0.444 32.001 32.600 -0.259 0.000 1.348 87 M HN 0.420 nan 8.290 nan 0.000 0.407 88 L N -1.253 120.075 121.223 0.175 0.000 2.046 88 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 88 L C 2.580 179.546 176.870 0.159 0.000 1.077 88 L CA 1.004 55.953 54.840 0.182 0.000 0.747 88 L CB -0.704 41.386 42.059 0.051 0.000 0.896 88 L HN 0.232 nan 8.230 nan 0.000 0.432 89 S N -0.492 115.261 115.700 0.089 0.000 2.351 89 S HA -0.310 4.160 4.470 -0.000 0.000 0.220 89 S C 1.913 176.560 174.600 0.079 0.000 1.035 89 S CA 1.859 60.094 58.200 0.059 0.000 1.031 89 S CB -0.267 62.949 63.200 0.027 0.000 0.928 89 S HN 0.401 nan 8.310 nan 0.000 0.433 90 Q N 0.329 120.182 119.800 0.089 0.000 2.096 90 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 90 Q C 1.780 177.874 176.000 0.157 0.000 0.982 90 Q CA 1.742 57.597 55.803 0.087 0.000 0.850 90 Q CB -0.569 28.209 28.738 0.065 0.000 0.901 90 Q HN 0.517 nan 8.270 nan 0.000 0.422 91 F N 0.266 120.268 119.950 0.086 0.000 2.102 91 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 91 F C 2.012 177.899 175.800 0.146 0.000 1.105 91 F CA 1.533 59.637 58.000 0.173 0.000 1.239 91 F CB -0.867 38.272 39.000 0.231 0.000 0.991 91 F HN 0.178 nan 8.300 nan 0.000 0.474 92 A N 0.504 123.424 122.820 0.167 0.000 1.873 92 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 92 A C 2.274 179.824 177.584 -0.058 0.000 1.193 92 A CA 2.197 54.239 52.037 0.008 0.000 0.629 92 A CB -0.893 18.123 19.000 0.027 0.000 0.826 92 A HN 0.457 nan 8.150 nan 0.000 0.447 93 K N -0.519 119.853 120.400 -0.046 0.000 2.034 93 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 93 K C 2.071 178.546 176.600 -0.208 0.000 1.051 93 K CA 2.054 58.284 56.287 -0.095 0.000 0.931 93 K CB -0.295 32.167 32.500 -0.064 0.000 0.715 93 K HN 0.663 nan 8.250 nan 0.000 0.446 94 E N -0.340 119.722 120.200 -0.230 0.000 2.038 94 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 94 E C 2.080 178.225 176.600 -0.759 0.000 1.000 94 E CA 1.516 57.640 56.400 -0.460 0.000 0.803 94 E CB -0.131 29.403 29.700 -0.276 0.000 0.750 94 E HN 0.398 nan 8.360 nan 0.000 0.448 95 H N -0.494 118.303 119.070 -0.456 0.000 2.389 95 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 95 H C 2.075 177.272 175.328 -0.218 0.000 1.081 95 H CA 1.025 56.901 56.048 -0.287 0.000 1.345 95 H CB -0.105 29.514 29.762 -0.238 0.000 1.393 95 H HN -0.034 nan 8.280 nan 0.000 0.520 96 V N 0.021 119.859 119.914 -0.127 0.000 2.343 96 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 96 V C 2.575 178.595 176.094 -0.123 0.000 1.051 96 V CA 2.024 64.277 62.300 -0.080 0.000 1.036 96 V CB -0.986 30.799 31.823 -0.064 0.000 0.654 96 V HN 0.681 nan 8.190 nan 0.000 0.451 97 G N -0.987 107.639 108.800 -0.291 0.000 2.470 97 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 97 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 97 G C 1.147 175.946 174.900 -0.170 0.000 1.121 97 G CA 0.591 45.514 45.100 -0.295 0.000 0.766 97 G HN 0.538 nan 8.290 nan 0.000 0.553 98 F N 0.121 120.031 119.950 -0.067 0.000 2.765 98 F HA 0.365 4.893 4.527 0.000 0.000 0.302 98 F C 2.023 177.845 175.800 0.038 0.000 1.111 98 F CA -0.414 57.552 58.000 -0.057 0.000 1.359 98 F CB 0.086 38.995 39.000 -0.152 0.000 1.097 98 F HN 0.243 nan 8.300 nan 0.000 0.577 99 G N 0.145 109.052 108.800 0.179 0.000 2.176 99 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.232 99 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.232 99 G C -0.047 175.012 174.900 0.266 0.000 0.986 99 G CA 0.004 45.247 45.100 0.237 0.000 0.643 99 G HN 0.143 nan 8.290 nan 0.000 0.522 100 V N 0.675 120.642 119.914 0.089 0.000 2.509 100 V HA 0.785 4.905 4.120 -0.000 0.000 0.284 100 V C 1.044 177.147 176.094 0.015 0.000 1.047 100 V CA 0.409 62.615 62.300 -0.156 0.000 0.952 100 V CB 1.330 33.093 31.823 -0.101 0.000 0.988 100 V HN 0.834 nan 8.190 nan 0.000 0.469 101 G N 1.626 110.425 108.800 -0.001 0.000 3.015 101 G HA2 0.469 4.429 3.960 -0.000 0.000 0.281 101 G HA3 0.469 4.429 3.960 -0.000 0.000 0.281 101 G C 0.839 175.817 174.900 0.131 0.000 1.386 101 G CA 0.237 45.383 45.100 0.076 0.000 0.959 101 G HN 0.779 nan 8.290 nan 0.000 0.522 102 S N -0.856 114.913 115.700 0.116 0.000 2.400 102 S HA -0.103 4.367 4.470 -0.000 0.000 0.232 102 S C 2.463 177.125 174.600 0.104 0.000 1.025 102 S CA 1.972 60.251 58.200 0.133 0.000 0.993 102 S CB -0.491 62.751 63.200 0.071 0.000 0.808 102 S HN 1.252 nan 8.310 nan 0.000 0.478 103 A N 1.221 124.075 122.820 0.056 0.000 1.933 103 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 103 A C 2.274 179.819 177.584 -0.064 0.000 1.175 103 A CA 1.678 53.724 52.037 0.015 0.000 0.628 103 A CB -0.796 18.228 19.000 0.039 0.000 0.814 103 A HN 0.539 nan 8.150 nan 0.000 0.444 104 Q N -1.279 118.456 119.800 -0.109 0.000 2.224 104 Q HA 0.005 4.345 4.340 -0.000 0.000 0.203 104 Q C 1.473 177.196 176.000 -0.462 0.000 0.970 104 Q CA 1.295 56.914 55.803 -0.308 0.000 0.865 104 Q CB -0.465 27.986 28.738 -0.478 0.000 0.922 104 Q HN 0.737 nan 8.270 nan 0.000 0.445 105 F N 0.276 120.134 119.950 -0.153 0.000 2.367 105 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 105 F C 1.827 177.504 175.800 -0.205 0.000 1.094 105 F CA 0.734 58.643 58.000 -0.152 0.000 1.409 105 F CB 0.088 39.056 39.000 -0.054 0.000 1.064 105 F HN 0.111 nan 8.300 nan 0.000 0.528 106 E N 0.169 120.341 120.200 -0.046 0.000 2.106 106 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 106 E C 1.661 178.120 176.600 -0.235 0.000 0.984 106 E CA 1.371 57.720 56.400 -0.085 0.000 0.806 106 E CB -0.299 29.379 29.700 -0.037 0.000 0.750 106 E HN 0.556 nan 8.360 nan 0.000 0.458 107 N N -0.002 118.444 118.700 -0.423 0.000 2.106 107 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 107 N C 1.878 176.971 175.510 -0.696 0.000 1.029 107 N CA 0.961 53.484 53.050 -0.878 0.000 0.848 107 N CB 0.044 37.669 38.487 -1.438 0.000 1.007 107 N HN -0.082 nan 8.380 nan 0.000 0.423 108 V N 1.679 121.262 119.914 -0.551 0.000 2.252 108 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 108 V C 2.410 178.232 176.094 -0.453 0.000 1.056 108 V CA 1.727 63.769 62.300 -0.430 0.000 1.022 108 V CB -0.621 30.904 31.823 -0.496 0.000 0.641 108 V HN 0.326 nan 8.190 nan 0.000 0.445 109 R N 0.073 120.237 120.500 -0.561 0.000 2.117 109 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 109 R C 2.362 178.625 176.300 -0.061 0.000 1.143 109 R CA 2.100 57.990 56.100 -0.350 0.000 0.968 109 R CB -0.310 29.924 30.300 -0.110 0.000 0.863 109 R HN 0.574 nan 8.270 nan 0.000 0.444 110 S N 0.303 115.968 115.700 -0.059 0.000 2.402 110 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 110 S C 1.691 176.377 174.600 0.144 0.000 1.021 110 S CA 1.310 59.551 58.200 0.067 0.000 0.974 110 S CB -0.012 63.252 63.200 0.107 0.000 0.800 110 S HN 0.451 nan 8.310 nan 0.000 0.484 111 M N -0.147 119.544 119.600 0.152 0.000 2.414 111 M HA 0.239 4.719 4.480 -0.000 0.000 0.251 111 M C 1.303 177.748 176.300 0.241 0.000 1.116 111 M CA 0.482 55.916 55.300 0.223 0.000 1.056 111 M CB -0.594 32.197 32.600 0.319 0.000 1.388 111 M HN 0.219 nan 8.290 nan 0.000 0.487 112 F N 2.950 122.941 119.950 0.069 0.000 2.026 112 F HA -0.079 4.447 4.527 -0.000 0.000 0.296 112 F C -0.919 174.940 175.800 0.098 0.000 1.133 112 F CA 2.466 60.520 58.000 0.089 0.000 1.188 112 F CB -1.683 37.291 39.000 -0.044 0.000 0.968 112 F HN 0.177 nan 8.300 nan 0.000 0.476 113 P HA -0.144 nan 4.420 nan 0.000 0.216 113 P C 1.630 178.941 177.300 0.018 0.000 1.150 113 P CA 2.221 65.379 63.100 0.096 0.000 0.843 113 P CB -0.566 31.244 31.700 0.183 0.000 0.787 114 G N -1.519 107.316 108.800 0.059 0.000 2.421 114 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 114 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 114 G C 1.328 176.233 174.900 0.008 0.000 1.143 114 G CA 0.133 45.259 45.100 0.042 0.000 0.784 114 G HN 0.207 nan 8.290 nan 0.000 0.541 115 F N 1.336 121.205 119.950 -0.135 0.000 2.128 115 F HA -0.000 4.527 4.527 -0.000 0.000 0.295 115 F C 2.576 178.245 175.800 -0.218 0.000 1.100 115 F CA 1.054 58.959 58.000 -0.158 0.000 1.260 115 F CB -0.377 38.519 39.000 -0.172 0.000 1.009 115 F HN -0.011 nan 8.300 nan 0.000 0.476 116 V N 0.971 120.558 119.914 -0.543 0.000 2.255 116 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 116 V C 2.815 178.723 176.094 -0.309 0.000 1.051 116 V CA 2.042 64.055 62.300 -0.479 0.000 1.018 116 V CB -1.656 29.967 31.823 -0.334 0.000 0.641 116 V HN 0.489 nan 8.190 nan 0.000 0.445 117 A N 0.532 123.242 122.820 -0.184 0.000 2.024 117 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 117 A C 2.444 179.945 177.584 -0.140 0.000 1.164 117 A CA 2.136 54.109 52.037 -0.107 0.000 0.643 117 A CB -0.679 18.295 19.000 -0.043 0.000 0.806 117 A HN 0.734 nan 8.150 nan 0.000 0.451 118 S N -1.084 114.486 115.700 -0.216 0.000 2.515 118 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 118 S C 1.492 175.961 174.600 -0.218 0.000 0.987 118 S CA 1.113 59.197 58.200 -0.193 0.000 0.936 118 S CB -0.237 62.840 63.200 -0.205 0.000 0.766 118 S HN 0.228 nan 8.310 nan 0.000 0.528 119 V N 0.721 120.468 119.914 -0.279 0.000 2.492 119 V HA 0.581 4.701 4.120 -0.000 0.000 0.241 119 V C 1.020 177.037 176.094 -0.129 0.000 1.041 119 V CA 0.960 63.129 62.300 -0.220 0.000 1.057 119 V CB -0.246 31.415 31.823 -0.269 0.000 0.711 119 V HN 0.773 nan 8.190 nan 0.000 0.468 120 A N -0.728 122.026 122.820 -0.109 0.000 2.582 120 A HA 0.760 5.080 4.320 -0.000 0.000 0.297 120 A C -0.564 177.001 177.584 -0.032 0.000 1.059 120 A CA -0.027 51.977 52.037 -0.055 0.000 0.705 120 A CB 0.798 19.776 19.000 -0.037 0.000 1.279 120 A HN 0.655 nan 8.150 nan 0.000 0.404 121 A N 3.270 126.082 122.820 -0.013 0.000 2.545 121 A HA 0.559 4.879 4.320 -0.000 0.000 0.253 121 A C -1.779 175.825 177.584 0.034 0.000 1.074 121 A CA -0.402 51.639 52.037 0.008 0.000 0.760 121 A CB -0.811 18.195 19.000 0.010 0.000 1.005 121 A HN 0.592 nan 8.150 nan 0.000 0.506 122 P HA 0.394 nan 4.420 nan 0.000 0.276 122 P C -2.632 174.719 177.300 0.085 0.000 1.244 122 P CA -1.375 61.784 63.100 0.100 0.000 0.801 122 P CB -0.242 31.551 31.700 0.155 0.000 1.006 123 P HA 0.159 nan 4.420 nan 0.000 0.272 123 P C -0.365 176.973 177.300 0.064 0.000 1.230 123 P CA -0.240 62.897 63.100 0.063 0.000 0.788 123 P CB 0.159 31.892 31.700 0.054 0.000 0.949 124 A N 1.186 124.034 122.820 0.047 0.000 2.531 124 A HA 0.404 4.724 4.320 -0.000 0.000 0.236 124 A C 1.530 179.138 177.584 0.041 0.000 1.062 124 A CA 0.797 52.861 52.037 0.044 0.000 0.760 124 A CB -1.287 17.732 19.000 0.031 0.000 0.995 124 A HN 0.923 nan 8.150 nan 0.000 0.501 125 G N 0.502 109.329 108.800 0.045 0.000 2.253 125 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.251 125 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.251 125 G C 1.331 176.253 174.900 0.038 0.000 0.998 125 G CA 1.281 46.400 45.100 0.031 0.000 0.621 125 G HN 1.974 nan 8.290 nan 0.000 0.524 126 A N 0.449 123.313 122.820 0.074 0.000 1.898 126 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 126 A C 1.966 179.687 177.584 0.229 0.000 1.181 126 A CA 2.343 54.444 52.037 0.107 0.000 0.620 126 A CB -0.456 18.665 19.000 0.202 0.000 0.819 126 A HN 0.396 nan 8.150 nan 0.000 0.442 127 D N 0.254 120.814 120.400 0.267 0.000 2.123 127 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 127 D C 2.198 178.655 176.300 0.262 0.000 0.992 127 D CA 1.657 55.855 54.000 0.329 0.000 0.833 127 D CB -0.458 40.477 40.800 0.225 0.000 0.954 127 D HN 0.427 nan 8.370 nan 0.000 0.455 128 A N 0.808 123.714 122.820 0.142 0.000 1.933 128 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 128 A C 2.292 179.899 177.584 0.038 0.000 1.175 128 A CA 2.094 54.183 52.037 0.088 0.000 0.628 128 A CB -0.621 18.409 19.000 0.050 0.000 0.814 128 A HN 0.238 nan 8.150 nan 0.000 0.444 129 A N -1.292 121.509 122.820 -0.032 0.000 1.902 129 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 129 A C 1.984 179.427 177.584 -0.235 0.000 1.181 129 A CA 1.280 53.204 52.037 -0.189 0.000 0.623 129 A CB -0.862 17.950 19.000 -0.314 0.000 0.818 129 A HN 0.750 nan 8.150 nan 0.000 0.443 130 W N 0.398 121.698 121.300 0.001 0.000 2.381 130 W HA -0.138 4.522 4.660 -0.000 0.000 0.301 130 W C 2.921 179.479 176.519 0.064 0.000 1.205 130 W CA 1.862 59.205 57.345 -0.003 0.000 1.285 130 W CB -0.468 29.134 29.460 0.238 0.000 1.133 130 W HN 0.482 nan 8.180 nan 0.000 0.521 131 T N -1.376 113.390 114.554 0.354 0.000 2.867 131 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 131 T C 1.780 176.559 174.700 0.131 0.000 1.057 131 T CA 1.323 63.584 62.100 0.268 0.000 1.136 131 T CB -0.257 68.730 68.868 0.198 0.000 0.874 131 T HN 0.063 nan 8.240 nan 0.000 0.466 132 K N -0.014 120.403 120.400 0.029 0.000 2.062 132 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 132 K C 2.266 178.792 176.600 -0.124 0.000 1.051 132 K CA 0.963 57.221 56.287 -0.048 0.000 0.941 132 K CB -0.331 32.121 32.500 -0.080 0.000 0.719 132 K HN 0.332 nan 8.250 nan 0.000 0.440 133 L N 0.793 121.885 121.223 -0.218 0.000 2.017 133 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 133 L C 1.943 178.548 176.870 -0.441 0.000 1.073 133 L CA 1.719 56.312 54.840 -0.412 0.000 0.745 133 L CB -0.680 41.000 42.059 -0.631 0.000 0.894 133 L HN 0.070 nan 8.230 nan 0.000 0.432 134 F N -0.061 119.789 119.950 -0.167 0.000 2.293 134 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 134 F C 2.417 178.130 175.800 -0.145 0.000 1.086 134 F CA 1.054 58.950 58.000 -0.174 0.000 1.375 134 F CB -1.311 37.644 39.000 -0.074 0.000 1.045 134 F HN 0.184 nan 8.300 nan 0.000 0.516 135 G N 0.011 108.838 108.800 0.046 0.000 2.418 135 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 135 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 135 G C 1.774 176.636 174.900 -0.064 0.000 1.158 135 G CA 0.700 45.803 45.100 0.004 0.000 0.771 135 G HN 0.340 nan 8.290 nan 0.000 0.545 136 L N 0.028 121.169 121.223 -0.137 0.000 2.141 136 L HA 0.068 4.408 4.340 -0.000 0.000 0.209 136 L C 2.762 179.510 176.870 -0.202 0.000 1.094 136 L CA 0.440 55.180 54.840 -0.167 0.000 0.763 136 L CB -0.220 41.713 42.059 -0.211 0.000 0.908 136 L HN 0.203 nan 8.230 nan 0.000 0.437 137 I N -0.362 120.039 120.570 -0.280 0.000 2.286 137 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 137 I C 2.372 178.354 176.117 -0.224 0.000 1.104 137 I CA 1.279 62.364 61.300 -0.358 0.000 1.397 137 I CB -0.080 37.597 38.000 -0.538 0.000 1.072 137 I HN 0.168 nan 8.210 nan 0.000 0.417 138 I N 0.795 121.301 120.570 -0.107 0.000 2.208 138 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 138 I C 2.061 178.156 176.117 -0.037 0.000 1.097 138 I CA 1.413 62.696 61.300 -0.029 0.000 1.363 138 I CB -0.459 37.560 38.000 0.032 0.000 1.051 138 I HN 0.229 nan 8.210 nan 0.000 0.413 139 D N 1.046 121.417 120.400 -0.049 0.000 2.117 139 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 139 D C 2.272 178.548 176.300 -0.040 0.000 0.987 139 D CA 1.580 55.557 54.000 -0.038 0.000 0.829 139 D CB -0.244 40.531 40.800 -0.041 0.000 0.961 139 D HN 0.356 nan 8.370 nan 0.000 0.460 140 A N 0.710 123.494 122.820 -0.060 0.000 1.908 140 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 140 A C 2.403 179.968 177.584 -0.031 0.000 1.181 140 A CA 1.042 53.054 52.037 -0.041 0.000 0.627 140 A CB -0.857 18.121 19.000 -0.036 0.000 0.818 140 A HN 0.206 nan 8.150 nan 0.000 0.445 141 L N -0.568 120.626 121.223 -0.048 0.000 2.042 141 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 141 L C 2.623 179.488 176.870 -0.007 0.000 1.076 141 L CA 1.798 56.620 54.840 -0.031 0.000 0.749 141 L CB -0.402 41.639 42.059 -0.029 0.000 0.893 141 L HN 0.338 nan 8.230 nan 0.000 0.432 142 K N -0.104 120.293 120.400 -0.005 0.000 2.026 142 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 142 K C 2.204 178.803 176.600 -0.002 0.000 1.048 142 K CA 1.457 57.745 56.287 0.002 0.000 0.929 142 K CB -0.310 32.191 32.500 0.002 0.000 0.713 142 K HN 0.301 nan 8.250 nan 0.000 0.439 143 A N 1.366 124.181 122.820 -0.009 0.000 2.015 143 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 143 A C 2.231 179.810 177.584 -0.008 0.000 1.163 143 A CA 1.578 53.610 52.037 -0.008 0.000 0.646 143 A CB -0.432 18.561 19.000 -0.011 0.000 0.806 143 A HN 0.331 nan 8.150 nan 0.000 0.448 144 A N -1.723 121.091 122.820 -0.010 0.000 2.209 144 A HA 0.371 4.691 4.320 -0.000 0.000 0.212 144 A C 1.741 179.318 177.584 -0.012 0.000 1.158 144 A CA 1.391 53.419 52.037 -0.014 0.000 0.742 144 A CB -0.788 18.200 19.000 -0.019 0.000 0.790 144 A HN 1.852 nan 8.150 nan 0.000 0.472 145 G N -3.253 105.545 108.800 -0.004 0.000 2.138 145 G HA2 0.314 4.274 3.960 -0.000 0.000 0.193 145 G HA3 0.314 4.274 3.960 -0.000 0.000 0.193 145 G C 0.116 175.023 174.900 0.011 0.000 0.998 145 G CA 0.315 45.416 45.100 0.002 0.000 0.668 145 G HN 1.748 nan 8.290 nan 0.000 0.516 146 A N 0.000 122.830 122.820 0.016 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 52.056 52.037 0.031 0.000 0.836 146 A CB 0.000 19.023 19.000 0.038 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486