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 3nxk_1_H DATA FIRST_RESID 5 DATA SEQUENCE KSRIAILGTG GTIAGFIDST IATTGYAAGA IDIDVLIKAV PQIRDLADIS DATA SEQUENCE WEQIANIDSS NXCDEIWLRL AKKIAKLFAE GIDGVVITHG TDTXEETAYF DATA SEQUENCE LNLTIKSDKP VVLVGAXRPS TAISADGPKN LYNAVALVVN KEAKNKGVXV DATA SEQUENCE AINDKILSAR GVVKTHSLNV DAFSSPDFGD LGYIVDGKVF FYNNVIKAHT DATA SEQUENCE KNAPFDVSKL TSLPKVDILY SYSNDGSGVA AKALFEHGTK GIVVAGSGAG DATA SEQUENCE SIHKNQKDVL KELLKKGLKV VVSSRVVAGC VAVSDSDEKL GFISAEDLNP DATA SEQUENCE QKARVLLXLA LTKTSDPKKI QEYFLKY 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.601 176.600 0.002 0.000 0.988 5 K CA 0.000 56.288 56.287 0.001 0.000 0.838 5 K CB 0.000 32.503 32.500 0.005 0.000 1.064 6 S N 2.625 118.325 115.700 0.001 0.000 2.632 6 S HA 0.516 4.986 4.470 0.001 0.000 0.271 6 S C -0.251 174.358 174.600 0.014 0.000 1.260 6 S CA -0.859 57.344 58.200 0.005 0.000 1.010 6 S CB 1.181 64.381 63.200 0.000 0.000 0.965 6 S HN 0.582 nan 8.310 nan 0.000 0.534 7 R N 1.027 121.542 120.500 0.024 0.000 2.246 7 R HA 0.504 4.844 4.340 0.001 0.000 0.332 7 R C -0.960 175.371 176.300 0.051 0.000 0.974 7 R CA -0.428 55.692 56.100 0.033 0.000 0.837 7 R CB 0.707 31.027 30.300 0.033 0.000 1.145 7 R HN 0.524 nan 8.270 nan 0.000 0.467 8 I N 2.331 122.929 120.570 0.046 0.000 2.436 8 I HA 0.386 4.556 4.170 0.001 0.000 0.289 8 I C 0.093 176.240 176.117 0.050 0.000 1.010 8 I CA -0.929 60.403 61.300 0.053 0.000 1.098 8 I CB 1.695 39.717 38.000 0.036 0.000 1.266 8 I HN 0.599 nan 8.210 nan 0.000 0.434 9 A N 7.846 130.692 122.820 0.042 0.000 2.260 9 A HA 0.759 5.079 4.320 0.001 0.000 0.314 9 A C -0.293 177.316 177.584 0.041 0.000 1.257 9 A CA -0.451 51.604 52.037 0.029 0.000 0.871 9 A CB 0.411 19.399 19.000 -0.020 0.000 1.166 9 A HN 0.644 nan 8.150 nan 0.000 0.522 10 I N 3.997 124.620 120.570 0.088 0.000 2.328 10 I HA 0.213 4.383 4.170 0.001 0.000 0.287 10 I C -0.640 175.545 176.117 0.113 0.000 1.012 10 I CA -0.144 61.211 61.300 0.091 0.000 1.195 10 I CB 0.999 39.061 38.000 0.103 0.000 1.350 10 I HN 0.487 nan 8.210 nan 0.000 0.464 11 L N 6.184 127.449 121.223 0.069 0.000 2.265 11 L HA 0.479 4.819 4.340 0.001 0.000 0.288 11 L C 0.849 177.765 176.870 0.078 0.000 1.058 11 L CA -0.486 54.398 54.840 0.074 0.000 0.809 11 L CB 1.003 43.085 42.059 0.039 0.000 1.179 11 L HN 0.618 nan 8.230 nan 0.000 0.429 12 G N 1.110 109.964 108.800 0.089 0.000 2.353 12 G HA2 0.378 4.338 3.960 0.001 0.000 0.284 12 G HA3 0.378 4.338 3.960 0.001 0.000 0.284 12 G C 0.343 175.272 174.900 0.048 0.000 1.172 12 G CA -0.117 45.020 45.100 0.062 0.000 0.854 12 G HN 0.646 nan 8.290 nan 0.000 0.485 13 T N 0.284 114.854 114.554 0.027 0.000 2.954 13 T HA 0.485 4.836 4.350 0.001 0.000 0.252 13 T C 1.189 175.857 174.700 -0.053 0.000 0.983 13 T CA 1.366 63.461 62.100 -0.008 0.000 0.941 13 T CB -0.024 68.840 68.868 -0.007 0.000 1.141 13 T HN 1.495 nan 8.240 nan 0.000 0.500 14 G N 0.130 108.909 108.800 -0.035 0.000 2.253 14 G HA2 0.404 4.364 3.960 0.001 0.000 0.190 14 G HA3 0.404 4.364 3.960 0.001 0.000 0.190 14 G C 0.202 175.095 174.900 -0.011 0.000 1.274 14 G CA -0.131 44.954 45.100 -0.025 0.000 1.275 14 G HN 1.220 nan 8.290 nan 0.000 0.518 15 G N -2.547 106.257 108.800 0.007 0.000 2.757 15 G HA2 0.239 4.199 3.960 0.001 0.000 0.638 15 G HA3 0.239 4.199 3.960 0.001 0.000 0.638 15 G C 0.880 175.828 174.900 0.080 0.000 1.344 15 G CA 0.729 45.861 45.100 0.054 0.000 0.855 15 G HN 1.861 nan 8.290 nan 0.000 0.537 16 T N 0.268 114.879 114.554 0.095 0.000 2.833 16 T HA -0.118 4.233 4.350 0.001 0.000 0.269 16 T C 2.468 177.087 174.700 -0.134 0.000 1.054 16 T CA 1.656 63.715 62.100 -0.069 0.000 1.135 16 T CB -0.186 68.591 68.868 -0.152 0.000 0.869 16 T HN 0.630 nan 8.240 nan 0.000 0.466 17 I N 0.914 121.455 120.570 -0.048 0.000 2.315 17 I HA -0.203 3.968 4.170 0.001 0.000 0.251 17 I C 1.964 178.061 176.117 -0.035 0.000 1.125 17 I CA 1.199 62.474 61.300 -0.042 0.000 1.392 17 I CB -0.160 37.835 38.000 -0.009 0.000 1.065 17 I HN 0.209 nan 8.210 nan 0.000 0.424 18 A N 0.331 123.144 122.820 -0.013 0.000 2.507 18 A HA 0.435 4.756 4.320 0.001 0.000 0.270 18 A C 0.915 178.521 177.584 0.036 0.000 1.318 18 A CA 0.180 52.219 52.037 0.003 0.000 0.924 18 A CB -0.834 18.169 19.000 0.005 0.000 1.061 18 A HN 0.413 nan 8.150 nan 0.000 0.516 19 G N -0.763 108.040 108.800 0.005 0.000 2.503 19 G HA2 0.453 4.413 3.960 0.001 0.000 0.257 19 G HA3 0.453 4.413 3.960 0.001 0.000 0.257 19 G C -0.795 174.181 174.900 0.126 0.000 1.214 19 G CA -0.274 44.860 45.100 0.056 0.000 0.839 19 G HN 0.364 nan 8.290 nan 0.000 0.559 20 F N 1.152 121.133 119.950 0.052 0.000 2.588 20 F HA 0.791 5.318 4.527 0.001 0.000 0.310 20 F C -0.865 174.988 175.800 0.088 0.000 1.082 20 F CA -1.244 56.781 58.000 0.041 0.000 0.929 20 F CB 1.924 40.939 39.000 0.024 0.000 1.254 20 F HN 0.478 nan 8.300 nan 0.000 0.455 21 I N 4.239 124.130 120.570 -1.132 0.000 2.828 21 I HA 0.206 4.376 4.170 0.001 0.000 0.295 21 I C -0.651 174.833 176.117 -1.055 0.000 1.459 21 I CA -0.520 60.258 61.300 -0.870 0.000 1.015 21 I CB 2.158 40.015 38.000 -0.239 0.000 1.345 21 I HN 0.778 nan 8.210 nan 0.000 0.449 22 D N 2.650 122.686 120.400 -0.607 0.000 2.117 22 D HA -0.108 4.532 4.640 0.001 0.000 0.197 22 D C 0.927 177.116 176.300 -0.185 0.000 0.987 22 D CA 0.783 54.614 54.000 -0.283 0.000 0.829 22 D CB 0.014 40.796 40.800 -0.030 0.000 0.961 22 D HN 0.286 nan 8.370 nan 0.000 0.460 23 S N -0.286 115.326 115.700 -0.147 0.000 2.509 23 S HA 0.008 4.479 4.470 0.001 0.000 0.287 23 S C 1.300 175.837 174.600 -0.106 0.000 1.248 23 S CA -0.167 57.978 58.200 -0.092 0.000 1.089 23 S CB 0.570 63.734 63.200 -0.060 0.000 0.900 23 S HN 0.117 nan 8.310 nan 0.000 0.496 24 T N 5.396 119.904 114.554 -0.077 0.000 2.867 24 T HA -0.006 4.345 4.350 0.001 0.000 0.268 24 T C 1.642 176.311 174.700 -0.052 0.000 1.057 24 T CA 1.192 63.252 62.100 -0.068 0.000 1.136 24 T CB -0.203 68.639 68.868 -0.043 0.000 0.874 24 T HN 0.697 nan 8.240 nan 0.000 0.466 25 I N 0.852 121.399 120.570 -0.039 0.000 2.353 25 I HA 0.054 4.225 4.170 0.001 0.000 0.248 25 I C 1.510 177.616 176.117 -0.018 0.000 1.119 25 I CA -0.031 61.254 61.300 -0.025 0.000 1.417 25 I CB -0.334 37.655 38.000 -0.017 0.000 1.078 25 I HN 0.178 nan 8.210 nan 0.000 0.421 26 A N -0.125 122.683 122.820 -0.020 0.000 2.406 26 A HA 0.233 4.553 4.320 0.001 0.000 0.243 26 A C 0.854 178.457 177.584 0.032 0.000 1.082 26 A CA 0.462 52.502 52.037 0.005 0.000 0.786 26 A CB 0.369 19.370 19.000 0.001 0.000 1.029 26 A HN 0.255 nan 8.150 nan 0.000 0.495 27 T N -1.273 113.334 114.554 0.088 0.000 3.147 27 T HA 0.084 4.434 4.350 0.001 0.000 0.275 27 T C 1.251 176.143 174.700 0.319 0.000 0.879 27 T CA 0.744 62.928 62.100 0.141 0.000 0.863 27 T CB 0.010 68.922 68.868 0.073 0.000 1.236 27 T HN 1.019 nan 8.240 nan 0.000 0.582 28 T N -1.879 112.800 114.554 0.208 0.000 2.975 28 T HA 0.315 4.666 4.350 0.001 0.000 0.261 28 T C 1.640 176.253 174.700 -0.145 0.000 0.984 28 T CA 0.652 62.804 62.100 0.086 0.000 0.911 28 T CB 0.336 69.225 68.868 0.034 0.000 1.127 28 T HN 0.176 nan 8.240 nan 0.000 0.514 29 G N 1.403 110.165 108.800 -0.063 0.000 3.605 29 G HA2 0.421 4.382 3.960 0.001 0.000 0.277 29 G HA3 0.421 4.382 3.960 0.001 0.000 0.277 29 G C 0.063 174.893 174.900 -0.116 0.000 1.093 29 G CA -0.736 44.287 45.100 -0.128 0.000 0.821 29 G HN 0.696 nan 8.290 nan 0.000 0.532 30 Y N -1.145 119.143 120.300 -0.021 0.000 2.298 30 Y HA 0.673 5.223 4.550 0.001 0.000 0.329 30 Y C 0.329 176.240 175.900 0.019 0.000 1.293 30 Y CA -1.856 56.233 58.100 -0.019 0.000 1.388 30 Y CB 0.945 39.389 38.460 -0.026 0.000 1.309 30 Y HN 0.047 nan 8.280 nan 0.000 0.544 31 A N 1.704 124.668 122.820 0.240 0.000 2.280 31 A HA 0.707 5.028 4.320 0.001 0.000 0.320 31 A C -0.002 177.749 177.584 0.277 0.000 1.366 31 A CA -0.425 51.721 52.037 0.182 0.000 0.938 31 A CB -0.907 18.186 19.000 0.154 0.000 1.157 31 A HN 1.116 nan 8.150 nan 0.000 0.536 32 A N 1.948 124.938 122.820 0.283 0.000 2.425 32 A HA 0.556 4.877 4.320 0.001 0.000 0.249 32 A C 1.315 178.975 177.584 0.127 0.000 1.084 32 A CA 0.464 52.655 52.037 0.256 0.000 0.781 32 A CB -0.229 18.940 19.000 0.282 0.000 1.019 32 A HN 2.642 nan 8.150 nan 0.000 0.490 33 G N 0.162 109.016 108.800 0.091 0.000 2.291 33 G HA2 0.158 4.119 3.960 0.001 0.000 0.271 33 G HA3 0.158 4.119 3.960 0.001 0.000 0.271 33 G C 0.584 175.511 174.900 0.045 0.000 1.099 33 G CA 0.560 45.688 45.100 0.047 0.000 0.919 33 G HN 1.982 nan 8.290 nan 0.000 0.496 34 A N -0.807 122.050 122.820 0.061 0.000 2.192 34 A HA 0.644 4.964 4.320 0.001 0.000 0.208 34 A C 0.852 178.434 177.584 -0.004 0.000 1.220 34 A CA 0.656 52.717 52.037 0.039 0.000 0.900 34 A CB 0.418 19.476 19.000 0.097 0.000 0.937 34 A HN 0.628 nan 8.150 nan 0.000 0.487 35 I N 2.134 122.707 120.570 0.005 0.000 2.355 35 I HA 0.278 4.448 4.170 0.001 0.000 0.288 35 I C -1.200 174.889 176.117 -0.048 0.000 0.999 35 I CA -1.159 60.124 61.300 -0.028 0.000 1.163 35 I CB 0.662 38.656 38.000 -0.010 0.000 1.316 35 I HN 0.051 nan 8.210 nan 0.000 0.454 36 D N 4.493 124.850 120.400 -0.073 0.000 2.472 36 D HA -0.049 4.591 4.640 0.001 0.000 0.237 36 D C 1.362 177.564 176.300 -0.162 0.000 1.141 36 D CA -0.054 53.889 54.000 -0.094 0.000 0.875 36 D CB 1.646 42.383 40.800 -0.106 0.000 1.192 36 D HN 0.411 nan 8.370 nan 0.000 0.450 37 I N 2.159 122.639 120.570 -0.151 0.000 2.248 37 I HA -0.291 3.879 4.170 0.001 0.000 0.248 37 I C 1.811 177.685 176.117 -0.405 0.000 1.107 37 I CA 1.587 62.779 61.300 -0.179 0.000 1.373 37 I CB -0.325 37.649 38.000 -0.043 0.000 1.055 37 I HN 0.418 nan 8.210 nan 0.000 0.418 38 D N -0.207 119.706 120.400 -0.812 0.000 2.149 38 D HA -0.173 4.467 4.640 0.001 0.000 0.198 38 D C 2.058 178.022 176.300 -0.560 0.000 0.990 38 D CA 1.644 54.933 54.000 -1.186 0.000 0.839 38 D CB -0.944 38.687 40.800 -1.948 0.000 0.948 38 D HN 0.347 nan 8.370 nan 0.000 0.460 39 V N 1.194 120.886 119.914 -0.369 0.000 2.343 39 V HA -0.213 3.908 4.120 0.001 0.000 0.247 39 V C 2.826 178.826 176.094 -0.156 0.000 1.051 39 V CA 1.120 63.294 62.300 -0.210 0.000 1.036 39 V CB -0.555 31.180 31.823 -0.146 0.000 0.654 39 V HN 0.172 nan 8.190 nan 0.000 0.451 40 L N -0.816 120.316 121.223 -0.153 0.000 2.056 40 L HA -0.132 4.209 4.340 0.001 0.000 0.207 40 L C 2.368 179.182 176.870 -0.093 0.000 1.078 40 L CA 1.506 56.288 54.840 -0.098 0.000 0.749 40 L CB -0.491 41.521 42.059 -0.078 0.000 0.901 40 L HN 0.230 nan 8.230 nan 0.000 0.433 41 I N 0.089 120.575 120.570 -0.140 0.000 2.118 41 I HA -0.357 3.814 4.170 0.001 0.000 0.241 41 I C 2.510 178.583 176.117 -0.073 0.000 1.070 41 I CA 1.637 62.873 61.300 -0.105 0.000 1.327 41 I CB -0.310 37.594 38.000 -0.161 0.000 1.034 41 I HN 0.217 nan 8.210 nan 0.000 0.405 42 K N 0.730 121.065 120.400 -0.107 0.000 2.209 42 K HA -0.108 4.213 4.320 0.001 0.000 0.204 42 K C 2.083 178.661 176.600 -0.037 0.000 1.048 42 K CA 1.267 57.517 56.287 -0.062 0.000 0.940 42 K CB -0.259 32.196 32.500 -0.075 0.000 0.729 42 K HN 0.345 nan 8.250 nan 0.000 0.451 43 A N 1.166 123.959 122.820 -0.044 0.000 2.125 43 A HA -0.042 4.278 4.320 0.001 0.000 0.219 43 A C 1.027 178.604 177.584 -0.012 0.000 1.156 43 A CA 0.775 52.796 52.037 -0.028 0.000 0.671 43 A CB 0.076 19.058 19.000 -0.031 0.000 0.794 43 A HN 0.057 nan 8.150 nan 0.000 0.459 44 V N 0.349 120.264 119.914 0.001 0.000 2.235 44 V HA 0.186 4.307 4.120 0.001 0.000 0.266 44 V C -1.997 174.125 176.094 0.047 0.000 1.055 44 V CA -1.032 61.285 62.300 0.029 0.000 0.844 44 V CB 0.955 32.818 31.823 0.067 0.000 1.097 44 V HN 0.162 nan 8.190 nan 0.000 0.453 45 P HA -0.162 nan 4.420 nan 0.000 0.215 45 P C 1.373 178.712 177.300 0.064 0.000 1.153 45 P CA 1.151 64.272 63.100 0.034 0.000 0.853 45 P CB 0.206 31.916 31.700 0.017 0.000 0.788 46 Q N -1.009 118.839 119.800 0.080 0.000 2.515 46 Q HA -0.096 4.245 4.340 0.001 0.000 0.215 46 Q C 1.973 178.113 176.000 0.233 0.000 0.983 46 Q CA 0.893 56.779 55.803 0.138 0.000 0.905 46 Q CB -1.139 27.655 28.738 0.093 0.000 0.961 46 Q HN 0.334 nan 8.270 nan 0.000 0.503 47 I N 0.062 120.746 120.570 0.190 0.000 2.252 47 I HA -0.234 3.936 4.170 0.001 0.000 0.245 47 I C 1.866 178.017 176.117 0.055 0.000 1.102 47 I CA 1.012 62.382 61.300 0.116 0.000 1.385 47 I CB -0.028 38.023 38.000 0.085 0.000 1.064 47 I HN 0.174 nan 8.210 nan 0.000 0.414 48 R N 0.332 120.868 120.500 0.060 0.000 2.316 48 R HA -0.107 4.234 4.340 0.001 0.000 0.202 48 R C 1.019 177.345 176.300 0.042 0.000 1.029 48 R CA 0.581 56.710 56.100 0.048 0.000 1.018 48 R CB -0.192 30.139 30.300 0.052 0.000 0.888 48 R HN 0.340 nan 8.270 nan 0.000 0.471 49 D N 0.275 120.706 120.400 0.052 0.000 2.333 49 D HA 0.020 4.661 4.640 0.001 0.000 0.208 49 D C 1.614 177.933 176.300 0.032 0.000 0.984 49 D CA 0.567 54.594 54.000 0.046 0.000 0.873 49 D CB 0.382 41.219 40.800 0.061 0.000 0.935 49 D HN 0.193 nan 8.370 nan 0.000 0.521 50 L N -0.343 120.889 121.223 0.015 0.000 2.307 50 L HA 0.247 4.588 4.340 0.001 0.000 0.211 50 L C 0.891 177.749 176.870 -0.021 0.000 1.099 50 L CA 0.164 54.989 54.840 -0.024 0.000 0.816 50 L CB 0.160 42.157 42.059 -0.103 0.000 0.952 50 L HN -0.106 nan 8.230 nan 0.000 0.455 51 A N -1.476 121.340 122.820 -0.006 0.000 2.566 51 A HA 0.413 4.734 4.320 0.001 0.000 0.290 51 A C -1.708 175.887 177.584 0.019 0.000 1.071 51 A CA -0.752 51.286 52.037 0.002 0.000 0.658 51 A CB 0.836 19.833 19.000 -0.005 0.000 1.285 51 A HN -0.083 nan 8.150 nan 0.000 0.427 52 D N 1.934 122.347 120.400 0.022 0.000 2.365 52 D HA 0.408 5.048 4.640 0.001 0.000 0.237 52 D C -0.237 176.088 176.300 0.041 0.000 1.190 52 D CA 0.233 54.251 54.000 0.030 0.000 0.867 52 D CB 0.673 41.487 40.800 0.023 0.000 1.050 52 D HN 0.313 nan 8.370 nan 0.000 0.491 53 I N 1.931 122.539 120.570 0.063 0.000 2.353 53 I HA 0.156 4.326 4.170 0.001 0.000 0.293 53 I C 0.948 177.133 176.117 0.114 0.000 0.992 53 I CA -0.652 60.704 61.300 0.093 0.000 1.268 53 I CB 0.881 38.954 38.000 0.122 0.000 1.387 53 I HN 0.165 nan 8.210 nan 0.000 0.478 54 S N 6.724 122.474 115.700 0.085 0.000 2.568 54 S HA 0.833 5.303 4.470 0.001 0.000 0.302 54 S C -1.055 173.606 174.600 0.100 0.000 1.082 54 S CA -0.747 57.457 58.200 0.007 0.000 1.009 54 S CB 2.603 65.755 63.200 -0.080 0.000 1.069 54 S HN 0.709 nan 8.310 nan 0.000 0.500 55 W N -0.029 121.266 121.300 -0.008 0.000 3.107 55 W HA 0.777 5.437 4.660 0.001 0.000 0.331 55 W C -1.540 174.973 176.519 -0.010 0.000 1.204 55 W CA -0.795 56.545 57.345 -0.009 0.000 1.184 55 W CB 0.782 30.239 29.460 -0.005 0.000 1.421 55 W HN 0.759 nan 8.180 nan 0.000 0.544 56 E N 1.361 121.735 120.200 0.290 0.000 2.311 56 E HA 0.067 4.418 4.350 0.001 0.000 0.281 56 E C -1.470 175.257 176.600 0.211 0.000 0.905 56 E CA -0.942 55.560 56.400 0.169 0.000 0.778 56 E CB 2.958 32.671 29.700 0.021 0.000 1.240 56 E HN 0.298 nan 8.360 nan 0.000 0.410 57 Q N 3.746 123.680 119.800 0.223 0.000 2.402 57 Q HA 0.138 4.478 4.340 0.001 0.000 0.238 57 Q C 0.542 176.592 176.000 0.084 0.000 1.126 57 Q CA 0.104 55.993 55.803 0.144 0.000 0.904 57 Q CB 0.153 28.976 28.738 0.141 0.000 1.357 57 Q HN 0.571 nan 8.270 nan 0.000 0.491 58 I N 1.415 122.024 120.570 0.066 0.000 2.353 58 I HA 0.058 4.228 4.170 0.001 0.000 0.248 58 I C 0.779 176.915 176.117 0.033 0.000 1.119 58 I CA 1.086 62.413 61.300 0.045 0.000 1.417 58 I CB -1.129 36.899 38.000 0.047 0.000 1.078 58 I HN 0.609 nan 8.210 nan 0.000 0.421 59 A N -0.042 122.795 122.820 0.028 0.000 2.564 59 A HA 0.619 4.940 4.320 0.001 0.000 0.291 59 A C -0.737 176.851 177.584 0.006 0.000 1.102 59 A CA -0.492 51.552 52.037 0.011 0.000 0.660 59 A CB 1.239 20.237 19.000 -0.003 0.000 1.283 59 A HN 0.083 nan 8.150 nan 0.000 0.430 60 N N 0.746 119.445 118.700 -0.002 0.000 2.752 60 N HA 0.413 5.154 4.740 0.001 0.000 0.260 60 N C -1.050 174.456 175.510 -0.007 0.000 1.562 60 N CA -0.030 53.019 53.050 -0.002 0.000 0.788 60 N CB 0.506 38.996 38.487 0.006 0.000 1.192 60 N HN 0.774 nan 8.380 nan 0.000 0.503 61 I N -3.172 117.384 120.570 -0.023 0.000 2.957 61 I HA 0.604 4.775 4.170 0.001 0.000 0.310 61 I C -0.105 175.999 176.117 -0.020 0.000 1.063 61 I CA -0.862 60.424 61.300 -0.022 0.000 1.033 61 I CB 1.995 39.972 38.000 -0.038 0.000 1.230 61 I HN -0.113 nan 8.210 nan 0.000 0.447 62 D N 2.229 122.628 120.400 -0.003 0.000 2.424 62 D HA 0.009 4.650 4.640 0.001 0.000 0.244 62 D C 1.131 177.425 176.300 -0.010 0.000 1.134 62 D CA 0.422 54.431 54.000 0.014 0.000 0.881 62 D CB 1.489 42.297 40.800 0.013 0.000 1.191 62 D HN 0.733 nan 8.370 nan 0.000 0.445 63 S N 1.324 117.027 115.700 0.006 0.000 2.489 63 S HA -0.140 4.331 4.470 0.001 0.000 0.228 63 S C 1.838 176.480 174.600 0.071 0.000 0.995 63 S CA 0.861 59.067 58.200 0.011 0.000 0.934 63 S CB -0.168 63.062 63.200 0.050 0.000 0.771 63 S HN 0.455 nan 8.310 nan 0.000 0.522 64 S N 1.864 117.599 115.700 0.059 0.000 2.442 64 S HA -0.000 4.470 4.470 0.001 0.000 0.236 64 S C 0.836 175.439 174.600 0.005 0.000 1.007 64 S CA 0.251 58.476 58.200 0.042 0.000 0.965 64 S CB -0.636 62.579 63.200 0.026 0.000 0.773 64 S HN 0.521 nan 8.310 nan 0.000 0.504 68 D N 1.068 121.073 120.400 -0.657 0.000 2.200 68 D HA -0.242 4.399 4.640 0.001 0.000 0.192 68 D C 1.735 177.855 176.300 -0.300 0.000 1.008 68 D CA 2.385 56.061 54.000 -0.541 0.000 0.872 68 D CB -0.049 40.580 40.800 -0.284 0.000 0.923 68 D HN 0.925 nan 8.370 nan 0.000 0.447 69 E N 0.224 120.300 120.200 -0.207 0.000 2.110 69 E HA -0.164 4.187 4.350 0.001 0.000 0.193 69 E C 2.318 178.886 176.600 -0.053 0.000 0.988 69 E CA 0.612 56.954 56.400 -0.096 0.000 0.804 69 E CB -0.114 29.539 29.700 -0.078 0.000 0.745 69 E HN 0.330 nan 8.360 nan 0.000 0.458 70 I N -0.202 120.317 120.570 -0.085 0.000 2.286 70 I HA -0.227 3.943 4.170 0.001 0.000 0.245 70 I C 2.074 178.279 176.117 0.147 0.000 1.104 70 I CA 0.593 61.900 61.300 0.012 0.000 1.397 70 I CB -0.363 37.635 38.000 -0.004 0.000 1.072 70 I HN 0.230 nan 8.210 nan 0.000 0.417 71 W N 1.148 122.344 121.300 -0.174 0.000 2.335 71 W HA -0.180 4.480 4.660 0.001 0.000 0.311 71 W C 2.421 178.896 176.519 -0.074 0.000 1.213 71 W CA 0.925 58.091 57.345 -0.299 0.000 1.274 71 W CB -1.336 27.528 29.460 -0.994 0.000 1.148 71 W HN 0.106 nan 8.180 nan 0.000 0.498 72 L N -0.494 120.831 121.223 0.170 0.000 2.017 72 L HA -0.198 4.142 4.340 0.001 0.000 0.208 72 L C 2.687 179.653 176.870 0.160 0.000 1.073 72 L CA 1.660 56.626 54.840 0.210 0.000 0.745 72 L CB -0.888 41.248 42.059 0.128 0.000 0.894 72 L HN -0.109 nan 8.230 nan 0.000 0.432 73 R N 0.230 120.794 120.500 0.107 0.000 2.083 73 R HA -0.183 4.158 4.340 0.001 0.000 0.237 73 R C 2.357 178.707 176.300 0.083 0.000 1.137 73 R CA 1.500 57.645 56.100 0.076 0.000 0.951 73 R CB -0.302 30.028 30.300 0.051 0.000 0.851 73 R HN 0.254 nan 8.270 nan 0.000 0.434 74 L N -0.284 121.009 121.223 0.117 0.000 2.046 74 L HA -0.170 4.170 4.340 0.001 0.000 0.208 74 L C 2.503 179.425 176.870 0.085 0.000 1.077 74 L CA 1.358 56.260 54.840 0.103 0.000 0.747 74 L CB -0.431 41.716 42.059 0.148 0.000 0.896 74 L HN 0.385 nan 8.230 nan 0.000 0.432 75 A N -0.078 122.833 122.820 0.151 0.000 1.873 75 A HA -0.216 4.104 4.320 0.001 0.000 0.215 75 A C 2.257 179.868 177.584 0.045 0.000 1.186 75 A CA 1.606 53.706 52.037 0.105 0.000 0.616 75 A CB -0.297 18.806 19.000 0.173 0.000 0.823 75 A HN 0.312 nan 8.150 nan 0.000 0.442 76 K N -0.475 119.961 120.400 0.060 0.000 2.057 76 K HA -0.155 4.165 4.320 0.001 0.000 0.207 76 K C 2.155 178.754 176.600 -0.002 0.000 1.049 76 K CA 1.616 57.921 56.287 0.030 0.000 0.931 76 K CB -0.111 32.413 32.500 0.040 0.000 0.714 76 K HN 0.292 nan 8.250 nan 0.000 0.440 77 K N 1.408 121.802 120.400 -0.009 0.000 2.057 77 K HA -0.057 4.264 4.320 0.001 0.000 0.207 77 K C 1.765 178.303 176.600 -0.103 0.000 1.049 77 K CA 1.201 57.463 56.287 -0.041 0.000 0.931 77 K CB -0.154 32.328 32.500 -0.030 0.000 0.714 77 K HN 0.055 nan 8.250 nan 0.000 0.440 78 I N 0.117 120.604 120.570 -0.138 0.000 2.252 78 I HA -0.249 3.921 4.170 0.001 0.000 0.245 78 I C 2.177 178.118 176.117 -0.293 0.000 1.102 78 I CA 1.202 62.314 61.300 -0.312 0.000 1.385 78 I CB -0.303 37.520 38.000 -0.295 0.000 1.064 78 I HN 0.212 nan 8.210 nan 0.000 0.414 79 A N 0.684 123.447 122.820 -0.095 0.000 1.933 79 A HA -0.210 4.110 4.320 0.001 0.000 0.218 79 A C 2.296 179.891 177.584 0.018 0.000 1.175 79 A CA 1.557 53.601 52.037 0.012 0.000 0.628 79 A CB -0.385 18.632 19.000 0.028 0.000 0.814 79 A HN 0.332 nan 8.150 nan 0.000 0.444 80 K N -0.368 120.018 120.400 -0.022 0.000 2.057 80 K HA 0.025 4.346 4.320 0.001 0.000 0.206 80 K C 1.852 178.445 176.600 -0.012 0.000 1.050 80 K CA 1.225 57.506 56.287 -0.010 0.000 0.935 80 K CB -0.383 32.106 32.500 -0.018 0.000 0.715 80 K HN 0.445 nan 8.250 nan 0.000 0.439 81 L N 0.061 121.238 121.223 -0.077 0.000 2.012 81 L HA -0.185 4.156 4.340 0.001 0.000 0.210 81 L C 2.273 179.176 176.870 0.056 0.000 1.073 81 L CA 1.113 55.908 54.840 -0.076 0.000 0.748 81 L CB -0.454 41.489 42.059 -0.195 0.000 0.891 81 L HN 0.085 nan 8.230 nan 0.000 0.431 82 F N 0.167 120.112 119.950 -0.008 0.000 2.333 82 F HA -0.109 4.418 4.527 0.001 0.000 0.300 82 F C 2.435 178.229 175.800 -0.011 0.000 1.083 82 F CA 0.679 58.673 58.000 -0.010 0.000 1.395 82 F CB -1.047 37.947 39.000 -0.011 0.000 1.056 82 F HN 0.029 nan 8.300 nan 0.000 0.529 83 A N -0.513 122.407 122.820 0.167 0.000 2.072 83 A HA -0.037 4.284 4.320 0.001 0.000 0.216 83 A C 1.773 179.393 177.584 0.060 0.000 1.156 83 A CA 0.564 52.653 52.037 0.088 0.000 0.701 83 A CB -0.488 18.547 19.000 0.058 0.000 0.816 83 A HN 0.346 nan 8.150 nan 0.000 0.458 84 E N -0.780 119.455 120.200 0.059 0.000 2.445 84 E HA 0.296 4.647 4.350 0.001 0.000 0.189 84 E C 0.904 177.531 176.600 0.046 0.000 1.069 84 E CA 0.207 56.629 56.400 0.036 0.000 0.871 84 E CB -0.114 29.595 29.700 0.015 0.000 0.991 84 E HN 0.666 nan 8.360 nan 0.000 0.481 85 G N 1.442 110.284 108.800 0.071 0.000 2.136 85 G HA2 -0.242 3.718 3.960 0.001 0.000 0.242 85 G HA3 -0.242 3.718 3.960 0.001 0.000 0.242 85 G C 0.297 175.248 174.900 0.086 0.000 0.989 85 G CA -0.405 44.732 45.100 0.061 0.000 0.682 85 G HN 0.213 nan 8.290 nan 0.000 0.522 86 I N 1.271 121.929 120.570 0.147 0.000 2.692 86 I HA 0.095 4.265 4.170 0.001 0.000 0.284 86 I C 0.971 177.240 176.117 0.253 0.000 1.159 86 I CA 0.353 61.765 61.300 0.186 0.000 1.423 86 I CB 0.675 38.778 38.000 0.172 0.000 1.380 86 I HN 0.091 nan 8.210 nan 0.000 0.580 87 D N 3.981 124.478 120.400 0.162 0.000 2.327 87 D HA 0.170 4.810 4.640 0.001 0.000 0.205 87 D C 0.874 177.242 176.300 0.114 0.000 0.989 87 D CA 0.537 54.580 54.000 0.071 0.000 0.873 87 D CB 1.113 41.928 40.800 0.025 0.000 0.955 87 D HN 0.729 nan 8.370 nan 0.000 0.515 88 G N -0.196 108.786 108.800 0.304 0.000 2.579 88 G HA2 0.435 4.395 3.960 0.001 0.000 0.292 88 G HA3 0.435 4.395 3.960 0.001 0.000 0.292 88 G C -1.733 173.324 174.900 0.262 0.000 1.484 88 G CA -0.473 44.826 45.100 0.332 0.000 0.813 88 G HN -0.070 nan 8.290 nan 0.000 0.515 89 V N 0.407 120.443 119.914 0.204 0.000 2.588 89 V HA 0.669 4.789 4.120 0.001 0.000 0.304 89 V C -0.254 175.860 176.094 0.034 0.000 1.042 89 V CA -0.769 61.552 62.300 0.034 0.000 0.877 89 V CB 1.735 33.477 31.823 -0.136 0.000 0.996 89 V HN 0.677 nan 8.190 nan 0.000 0.425 90 V N 5.926 125.851 119.914 0.018 0.000 2.459 90 V HA 0.559 4.679 4.120 0.001 0.000 0.295 90 V C -0.364 175.740 176.094 0.017 0.000 1.029 90 V CA -0.429 61.878 62.300 0.011 0.000 0.874 90 V CB 1.865 33.692 31.823 0.006 0.000 0.985 90 V HN 0.700 nan 8.190 nan 0.000 0.438 91 I N 3.937 124.518 120.570 0.018 0.000 2.410 91 I HA 0.354 4.525 4.170 0.001 0.000 0.286 91 I C 0.346 176.501 176.117 0.063 0.000 1.009 91 I CA -0.379 60.949 61.300 0.047 0.000 1.111 91 I CB 2.193 40.228 38.000 0.059 0.000 1.262 91 I HN 0.693 nan 8.210 nan 0.000 0.443 92 T N 2.253 116.848 114.554 0.069 0.000 2.817 92 T HA 0.389 4.740 4.350 0.001 0.000 0.293 92 T C -0.442 174.335 174.700 0.127 0.000 0.964 92 T CA -0.375 61.769 62.100 0.072 0.000 1.085 92 T CB 1.011 69.901 68.868 0.036 0.000 0.921 92 T HN 0.543 nan 8.240 nan 0.000 0.502 93 H N 0.934 120.016 119.070 0.019 0.000 3.012 93 H HA 0.485 5.041 4.556 0.001 0.000 0.367 93 H C 0.294 175.658 175.328 0.060 0.000 1.211 93 H CA -0.404 55.672 56.048 0.046 0.000 1.139 93 H CB 1.861 31.649 29.762 0.044 0.000 1.838 93 H HN 0.997 nan 8.280 nan 0.000 0.550 94 G N 0.259 109.107 108.800 0.080 0.000 2.594 94 G HA2 0.145 4.105 3.960 0.001 0.000 0.243 94 G HA3 0.145 4.105 3.960 0.001 0.000 0.243 94 G C 1.040 176.170 174.900 0.383 0.000 1.229 94 G CA 0.318 45.533 45.100 0.192 0.000 0.843 94 G HN 0.667 nan 8.290 nan 0.000 0.578 95 T N -1.662 113.084 114.554 0.321 0.000 3.043 95 T HA -0.032 4.318 4.350 0.001 0.000 0.263 95 T C 1.487 176.434 174.700 0.412 0.000 1.094 95 T CA 1.187 63.553 62.100 0.444 0.000 1.127 95 T CB -0.014 69.158 68.868 0.507 0.000 0.905 95 T HN 0.348 nan 8.240 nan 0.000 0.490 96 D N 2.580 123.150 120.400 0.282 0.000 2.126 96 D HA -0.055 4.586 4.640 0.001 0.000 0.190 96 D C 1.532 177.966 176.300 0.225 0.000 1.001 96 D CA 1.929 56.050 54.000 0.202 0.000 0.841 96 D CB -0.402 40.487 40.800 0.150 0.000 0.949 96 D HN 0.698 nan 8.370 nan 0.000 0.446 100 E N 1.647 121.932 120.200 0.141 0.000 2.033 100 E HA -0.027 4.324 4.350 0.001 0.000 0.189 100 E C 1.650 178.180 176.600 -0.117 0.000 0.979 100 E CA 1.906 58.413 56.400 0.179 0.000 0.802 100 E CB -0.007 29.960 29.700 0.445 0.000 0.763 100 E HN 0.212 nan 8.360 nan 0.000 0.449 101 T N 1.376 115.869 114.554 -0.101 0.000 2.684 101 T HA -0.206 4.144 4.350 0.001 0.000 0.267 101 T C 2.082 176.581 174.700 -0.336 0.000 1.036 101 T CA 1.371 63.220 62.100 -0.419 0.000 1.148 101 T CB -0.364 68.405 68.868 -0.165 0.000 0.863 101 T HN 0.253 nan 8.240 nan 0.000 0.436 102 A N 0.591 123.287 122.820 -0.207 0.000 1.908 102 A HA -0.155 4.165 4.320 0.001 0.000 0.218 102 A C 2.156 179.699 177.584 -0.068 0.000 1.181 102 A CA 1.736 53.694 52.037 -0.131 0.000 0.627 102 A CB -1.006 17.932 19.000 -0.104 0.000 0.818 102 A HN 0.565 nan 8.150 nan 0.000 0.445 103 Y N -1.118 119.063 120.300 -0.198 0.000 2.263 103 Y HA -0.073 4.477 4.550 0.001 0.000 0.292 103 Y C 1.909 177.666 175.900 -0.238 0.000 1.130 103 Y CA 0.834 58.824 58.100 -0.183 0.000 1.179 103 Y CB -0.669 37.711 38.460 -0.134 0.000 0.998 103 Y HN 0.356 nan 8.280 nan 0.000 0.532 104 F N 0.221 119.834 119.950 -0.562 0.000 2.069 104 F HA -0.253 4.275 4.527 0.001 0.000 0.298 104 F C 1.918 177.426 175.800 -0.487 0.000 1.113 104 F CA 1.946 59.524 58.000 -0.704 0.000 1.214 104 F CB -0.602 37.691 39.000 -1.179 0.000 0.978 104 F HN -0.008 nan 8.300 nan 0.000 0.474 105 L N 0.139 121.182 121.223 -0.301 0.000 2.131 105 L HA -0.230 4.110 4.340 0.001 0.000 0.210 105 L C 2.124 178.846 176.870 -0.246 0.000 1.092 105 L CA 1.550 56.241 54.840 -0.249 0.000 0.759 105 L CB -0.995 40.999 42.059 -0.109 0.000 0.903 105 L HN 0.232 nan 8.230 nan 0.000 0.435 106 N N 0.334 118.901 118.700 -0.222 0.000 2.289 106 N HA -0.149 4.591 4.740 0.001 0.000 0.184 106 N C 1.538 176.944 175.510 -0.174 0.000 1.016 106 N CA 1.129 54.092 53.050 -0.145 0.000 0.872 106 N CB 0.030 38.493 38.487 -0.040 0.000 0.973 106 N HN 0.273 nan 8.380 nan 0.000 0.433 107 L N -1.485 119.515 121.223 -0.372 0.000 2.616 107 L HA 0.217 4.557 4.340 0.001 0.000 0.229 107 L C 1.127 177.814 176.870 -0.305 0.000 1.110 107 L CA 0.655 55.284 54.840 -0.352 0.000 0.884 107 L CB 0.304 41.977 42.059 -0.643 0.000 1.115 107 L HN 0.251 nan 8.230 nan 0.000 0.481 108 T N -4.081 110.236 114.554 -0.395 0.000 3.058 108 T HA 0.359 4.710 4.350 0.001 0.000 0.278 108 T C 0.485 175.071 174.700 -0.189 0.000 0.974 108 T CA -0.130 61.754 62.100 -0.361 0.000 0.893 108 T CB 0.214 68.660 68.868 -0.702 0.000 1.138 108 T HN -0.037 nan 8.240 nan 0.000 0.529 109 I N 2.556 123.050 120.570 -0.126 0.000 2.328 109 I HA 0.387 4.558 4.170 0.001 0.000 0.287 109 I C 0.555 176.682 176.117 0.017 0.000 1.012 109 I CA -0.931 60.353 61.300 -0.025 0.000 1.195 109 I CB 1.587 39.596 38.000 0.016 0.000 1.350 109 I HN -0.140 nan 8.210 nan 0.000 0.464 110 K N 3.422 123.837 120.400 0.026 0.000 2.546 110 K HA 0.119 4.440 4.320 0.001 0.000 0.198 110 K C 0.473 177.091 176.600 0.030 0.000 1.028 110 K CA 0.092 56.390 56.287 0.019 0.000 1.150 110 K CB -0.003 32.499 32.500 0.003 0.000 0.876 110 K HN 0.501 nan 8.250 nan 0.000 0.508 111 S N 0.202 115.938 115.700 0.059 0.000 2.638 111 S HA 0.248 4.718 4.470 0.001 0.000 0.298 111 S C 0.193 174.763 174.600 -0.050 0.000 1.111 111 S CA -0.620 57.572 58.200 -0.014 0.000 1.027 111 S CB 1.279 64.457 63.200 -0.036 0.000 1.064 111 S HN 0.035 nan 8.310 nan 0.000 0.525 112 D N 1.553 121.880 120.400 -0.121 0.000 2.349 112 D HA 0.197 4.838 4.640 0.001 0.000 0.214 112 D C -0.186 176.009 176.300 -0.175 0.000 1.063 112 D CA 0.255 54.199 54.000 -0.094 0.000 0.847 112 D CB 0.305 41.064 40.800 -0.067 0.000 0.933 112 D HN 0.456 nan 8.370 nan 0.000 0.513 113 K N 2.051 122.232 120.400 -0.364 0.000 2.326 113 K HA 0.170 4.491 4.320 0.001 0.000 0.275 113 K C -2.348 174.146 176.600 -0.177 0.000 1.018 113 K CA -1.405 54.606 56.287 -0.460 0.000 0.962 113 K CB 0.531 32.334 32.500 -1.160 0.000 0.953 113 K HN -0.071 nan 8.250 nan 0.000 0.475 114 P HA -0.030 nan 4.420 nan 0.000 0.263 114 P C -0.775 176.614 177.300 0.148 0.000 1.195 114 P CA 0.028 63.149 63.100 0.035 0.000 0.762 114 P CB 0.498 32.215 31.700 0.028 0.000 0.799 115 V N 5.485 125.466 119.914 0.111 0.000 2.350 115 V HA 0.222 4.343 4.120 0.001 0.000 0.285 115 V C 0.186 176.294 176.094 0.023 0.000 1.014 115 V CA -0.603 61.755 62.300 0.097 0.000 0.831 115 V CB 2.073 33.953 31.823 0.096 0.000 1.000 115 V HN 0.236 nan 8.190 nan 0.000 0.433 116 V N 6.765 126.685 119.914 0.011 0.000 2.378 116 V HA 0.469 4.590 4.120 0.001 0.000 0.288 116 V C -0.256 175.816 176.094 -0.036 0.000 1.016 116 V CA -0.565 61.723 62.300 -0.021 0.000 0.840 116 V CB 1.567 33.377 31.823 -0.022 0.000 0.994 116 V HN 0.609 nan 8.190 nan 0.000 0.431 117 L N 5.172 126.355 121.223 -0.067 0.000 2.375 117 L HA 0.715 5.056 4.340 0.001 0.000 0.271 117 L C -0.095 176.714 176.870 -0.102 0.000 1.107 117 L CA 0.088 54.881 54.840 -0.079 0.000 0.806 117 L CB 1.666 43.644 42.059 -0.134 0.000 1.146 117 L HN 0.498 nan 8.230 nan 0.000 0.447 118 V N 1.551 121.424 119.914 -0.068 0.000 2.969 118 V HA 0.948 5.069 4.120 0.001 0.000 0.304 118 V C -0.443 175.631 176.094 -0.033 0.000 1.192 118 V CA 0.216 62.468 62.300 -0.080 0.000 0.962 118 V CB 1.867 33.657 31.823 -0.055 0.000 1.045 118 V HN 0.794 nan 8.190 nan 0.000 0.428 119 G N 3.217 111.986 108.800 -0.051 0.000 2.975 119 G HA2 1.021 4.981 3.960 0.001 0.000 0.291 119 G HA3 1.021 4.981 3.960 0.001 0.000 0.291 119 G C -0.850 174.055 174.900 0.009 0.000 1.334 119 G CA -0.112 44.994 45.100 0.010 0.000 0.843 119 G HN 1.624 nan 8.290 nan 0.000 0.548 123 P HA -0.027 nan 4.420 nan 0.000 0.272 123 P C 0.475 177.654 177.300 -0.202 0.000 1.230 123 P CA -0.105 62.727 63.100 -0.446 0.000 0.788 123 P CB 1.021 32.416 31.700 -0.508 0.000 0.949 124 S N 0.090 115.714 115.700 -0.127 0.000 2.507 124 S HA -0.105 4.365 4.470 0.001 0.000 0.235 124 S C 1.268 175.845 174.600 -0.039 0.000 0.988 124 S CA 1.517 59.681 58.200 -0.060 0.000 0.944 124 S CB -1.508 61.680 63.200 -0.020 0.000 0.762 124 S HN 0.628 nan 8.310 nan 0.000 0.526 125 T N -1.070 113.447 114.554 -0.061 0.000 3.060 125 T HA 0.589 4.940 4.350 0.001 0.000 0.249 125 T C 0.720 175.371 174.700 -0.082 0.000 1.079 125 T CA 0.155 62.217 62.100 -0.063 0.000 1.013 125 T CB -0.139 68.647 68.868 -0.136 0.000 0.975 125 T HN 0.556 nan 8.240 nan 0.000 0.518 126 A N 2.578 125.344 122.820 -0.091 0.000 2.386 126 A HA 0.598 4.919 4.320 0.001 0.000 0.248 126 A C 0.600 178.154 177.584 -0.050 0.000 1.082 126 A CA -0.899 51.095 52.037 -0.073 0.000 0.789 126 A CB -0.338 18.617 19.000 -0.075 0.000 1.025 126 A HN 0.752 nan 8.150 nan 0.000 0.490 127 I N -0.754 119.793 120.570 -0.039 0.000 2.754 127 I HA 0.339 4.510 4.170 0.001 0.000 0.285 127 I C 0.513 176.614 176.117 -0.026 0.000 1.166 127 I CA 0.598 61.882 61.300 -0.028 0.000 1.417 127 I CB 0.372 38.359 38.000 -0.022 0.000 1.382 127 I HN 0.742 nan 8.210 nan 0.000 0.588 128 S N 2.373 118.060 115.700 -0.023 0.000 3.587 128 S HA -0.202 4.268 4.470 0.001 0.000 0.337 128 S C 0.570 175.155 174.600 -0.025 0.000 1.119 128 S CA 0.598 58.785 58.200 -0.021 0.000 0.976 128 S CB -2.049 61.142 63.200 -0.016 0.000 0.922 128 S HN 1.328 nan 8.310 nan 0.000 0.503 129 A N 1.596 124.397 122.820 -0.032 0.000 2.567 129 A HA 0.289 4.610 4.320 0.001 0.000 0.240 129 A C 1.314 178.880 177.584 -0.030 0.000 1.053 129 A CA 0.496 52.509 52.037 -0.040 0.000 0.755 129 A CB 0.234 19.205 19.000 -0.048 0.000 0.978 129 A HN 0.557 nan 8.150 nan 0.000 0.507 130 D N 2.912 123.295 120.400 -0.028 0.000 2.333 130 D HA -0.027 4.613 4.640 0.001 0.000 0.208 130 D C 1.508 177.801 176.300 -0.013 0.000 0.984 130 D CA 0.989 54.980 54.000 -0.015 0.000 0.873 130 D CB -0.688 40.109 40.800 -0.005 0.000 0.935 130 D HN 0.558 nan 8.370 nan 0.000 0.521 131 G N 2.198 110.985 108.800 -0.022 0.000 2.491 131 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 131 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 131 G C -0.534 174.364 174.900 -0.004 0.000 1.180 131 G CA 0.844 45.934 45.100 -0.017 0.000 0.774 131 G HN 0.326 nan 8.290 nan 0.000 0.562 132 P HA -0.117 nan 4.420 nan 0.000 0.215 132 P C 1.744 179.067 177.300 0.039 0.000 1.157 132 P CA 1.827 64.934 63.100 0.011 0.000 0.874 132 P CB 0.010 31.707 31.700 -0.005 0.000 0.790 133 K N -0.393 120.021 120.400 0.023 0.000 2.057 133 K HA -0.112 4.208 4.320 0.001 0.000 0.207 133 K C 1.877 178.519 176.600 0.070 0.000 1.049 133 K CA 1.547 57.859 56.287 0.043 0.000 0.931 133 K CB -1.053 31.452 32.500 0.008 0.000 0.714 133 K HN -0.069 nan 8.250 nan 0.000 0.440 134 N N 0.594 119.310 118.700 0.027 0.000 2.104 134 N HA -0.173 4.567 4.740 0.001 0.000 0.190 134 N C 1.563 177.078 175.510 0.009 0.000 1.024 134 N CA 1.296 54.348 53.050 0.004 0.000 0.853 134 N CB -0.429 38.049 38.487 -0.015 0.000 1.008 134 N HN 0.166 nan 8.380 nan 0.000 0.424 135 L N 0.138 121.376 121.223 0.024 0.000 2.046 135 L HA -0.128 4.212 4.340 0.001 0.000 0.208 135 L C 2.137 179.026 176.870 0.031 0.000 1.077 135 L CA 1.473 56.324 54.840 0.018 0.000 0.747 135 L CB -1.056 41.014 42.059 0.019 0.000 0.896 135 L HN 0.177 nan 8.230 nan 0.000 0.432 136 Y N 0.569 120.851 120.300 -0.030 0.000 2.081 136 Y HA -0.333 4.217 4.550 0.001 0.000 0.280 136 Y C 2.422 178.301 175.900 -0.034 0.000 1.163 136 Y CA 2.290 60.374 58.100 -0.026 0.000 1.135 136 Y CB -0.412 38.034 38.460 -0.023 0.000 0.970 136 Y HN 0.335 nan 8.280 nan 0.000 0.498 137 N N 0.266 119.000 118.700 0.056 0.000 2.272 137 N HA -0.168 4.573 4.740 0.001 0.000 0.185 137 N C 1.773 177.205 175.510 -0.129 0.000 1.014 137 N CA 1.326 54.350 53.050 -0.043 0.000 0.870 137 N CB -0.605 37.882 38.487 -0.001 0.000 0.975 137 N HN 0.570 nan 8.380 nan 0.000 0.433 138 A N -0.100 122.656 122.820 -0.106 0.000 1.930 138 A HA 0.028 4.349 4.320 0.001 0.000 0.215 138 A C 2.382 179.900 177.584 -0.109 0.000 1.176 138 A CA 0.770 52.750 52.037 -0.095 0.000 0.632 138 A CB -0.359 18.602 19.000 -0.065 0.000 0.819 138 A HN 0.094 nan 8.150 nan 0.000 0.445 139 V N -0.135 119.687 119.914 -0.153 0.000 2.379 139 V HA -0.160 3.961 4.120 0.001 0.000 0.245 139 V C 3.041 179.010 176.094 -0.208 0.000 1.044 139 V CA 1.579 63.784 62.300 -0.158 0.000 1.036 139 V CB -1.133 30.590 31.823 -0.166 0.000 0.664 139 V HN 0.580 nan 8.190 nan 0.000 0.453 140 A N 0.340 122.957 122.820 -0.339 0.000 1.903 140 A HA -0.276 4.044 4.320 0.001 0.000 0.219 140 A C 2.194 179.677 177.584 -0.168 0.000 1.191 140 A CA 2.504 54.361 52.037 -0.300 0.000 0.638 140 A CB -0.711 18.078 19.000 -0.351 0.000 0.823 140 A HN 0.477 nan 8.150 nan 0.000 0.451 141 L N -0.611 120.525 121.223 -0.145 0.000 2.056 141 L HA -0.039 4.301 4.340 0.001 0.000 0.207 141 L C 2.299 179.148 176.870 -0.035 0.000 1.078 141 L CA 2.080 56.862 54.840 -0.096 0.000 0.749 141 L CB -0.570 41.429 42.059 -0.101 0.000 0.901 141 L HN 0.144 nan 8.230 nan 0.000 0.433 142 V N -1.200 118.690 119.914 -0.040 0.000 2.970 142 V HA -0.120 4.001 4.120 0.001 0.000 0.260 142 V C 2.118 178.208 176.094 -0.007 0.000 1.100 142 V CA 1.281 63.578 62.300 -0.004 0.000 1.122 142 V CB 0.197 32.023 31.823 0.004 0.000 0.721 142 V HN 0.344 nan 8.190 nan 0.000 0.483 143 V N 0.159 120.052 119.914 -0.033 0.000 3.506 143 V HA 0.124 4.244 4.120 0.001 0.000 0.263 143 V C 0.992 177.070 176.094 -0.027 0.000 1.203 143 V CA 0.379 62.659 62.300 -0.032 0.000 1.133 143 V CB -0.600 31.191 31.823 -0.054 0.000 0.802 143 V HN 0.635 nan 8.190 nan 0.000 0.459 144 N N 0.630 119.320 118.700 -0.018 0.000 2.492 144 N HA 0.008 4.748 4.740 0.001 0.000 0.262 144 N C 1.153 176.669 175.510 0.011 0.000 1.202 144 N CA 0.168 53.217 53.050 -0.003 0.000 0.926 144 N CB 0.612 39.113 38.487 0.023 0.000 1.078 144 N HN 0.124 nan 8.380 nan 0.000 0.454 145 K N 1.380 121.778 120.400 -0.004 0.000 2.218 145 K HA -0.133 4.188 4.320 0.001 0.000 0.205 145 K C 0.434 177.021 176.600 -0.021 0.000 1.046 145 K CA 1.084 57.361 56.287 -0.015 0.000 0.933 145 K CB 0.121 32.610 32.500 -0.019 0.000 0.728 145 K HN 0.627 nan 8.250 nan 0.000 0.454 146 E N -0.212 119.995 120.200 0.011 0.000 2.479 146 E HA 0.030 4.380 4.350 0.001 0.000 0.193 146 E C 1.208 177.703 176.600 -0.176 0.000 1.049 146 E CA 0.177 56.544 56.400 -0.056 0.000 0.870 146 E CB 0.535 30.250 29.700 0.026 0.000 0.944 146 E HN 0.265 nan 8.360 nan 0.000 0.492 147 A N 0.893 123.700 122.820 -0.022 0.000 2.238 147 A HA 0.009 4.330 4.320 0.001 0.000 0.208 147 A C 1.060 178.586 177.584 -0.097 0.000 1.177 147 A CA 0.120 52.149 52.037 -0.013 0.000 0.804 147 A CB -0.041 19.026 19.000 0.112 0.000 0.823 147 A HN -0.117 nan 8.150 nan 0.000 0.482 148 K N 0.458 120.787 120.400 -0.118 0.000 2.326 148 K HA 0.183 4.504 4.320 0.001 0.000 0.275 148 K C 0.559 177.090 176.600 -0.115 0.000 1.018 148 K CA 0.237 56.458 56.287 -0.111 0.000 0.962 148 K CB 0.108 32.548 32.500 -0.099 0.000 0.953 148 K HN 0.258 nan 8.250 nan 0.000 0.475 149 N N 1.829 120.483 118.700 -0.077 0.000 2.725 149 N HA -0.183 4.557 4.740 0.001 0.000 0.251 149 N C -0.607 174.894 175.510 -0.015 0.000 1.031 149 N CA 0.702 53.746 53.050 -0.009 0.000 0.720 149 N CB -0.330 38.155 38.487 -0.004 0.000 0.930 149 N HN 0.507 nan 8.380 nan 0.000 0.543 150 K N 0.053 120.387 120.400 -0.110 0.000 2.358 150 K HA 0.351 4.672 4.320 0.001 0.000 0.200 150 K C 1.093 177.509 176.600 -0.306 0.000 1.030 150 K CA 0.651 56.848 56.287 -0.151 0.000 1.097 150 K CB 0.165 32.561 32.500 -0.174 0.000 0.862 150 K HN 0.575 nan 8.250 nan 0.000 0.534 151 G N 1.166 109.603 108.800 -0.606 0.000 2.781 151 G HA2 -0.236 3.725 3.960 0.001 0.000 0.683 151 G HA3 -0.236 3.725 3.960 0.001 0.000 0.683 151 G C -0.037 174.677 174.900 -0.311 0.000 1.390 151 G CA -0.476 44.108 45.100 -0.859 0.000 0.850 151 G HN -0.064 nan 8.290 nan 0.000 0.557 155 A N 5.658 128.381 122.820 -0.161 0.000 2.375 155 A HA 1.004 5.325 4.320 0.001 0.000 0.291 155 A C -1.169 176.322 177.584 -0.155 0.000 1.160 155 A CA -0.346 51.605 52.037 -0.144 0.000 0.747 155 A CB 0.792 19.720 19.000 -0.120 0.000 1.170 155 A HN 1.187 nan 8.150 nan 0.000 0.458 156 I N -0.152 120.328 120.570 -0.149 0.000 2.827 156 I HA 0.601 4.771 4.170 0.001 0.000 0.298 156 I C 0.237 176.311 176.117 -0.071 0.000 1.235 156 I CA -0.745 60.489 61.300 -0.110 0.000 1.021 156 I CB 1.681 39.601 38.000 -0.132 0.000 1.259 156 I HN 0.481 nan 8.210 nan 0.000 0.427 157 N N 2.774 121.447 118.700 -0.045 0.000 2.708 157 N HA -0.244 4.497 4.740 0.001 0.000 0.249 157 N C -0.238 175.192 175.510 -0.133 0.000 1.097 157 N CA 1.528 54.555 53.050 -0.037 0.000 0.710 157 N CB -0.908 37.595 38.487 0.026 0.000 1.032 157 N HN 0.884 nan 8.380 nan 0.000 0.551 158 D N -3.238 117.031 120.400 -0.218 0.000 3.006 158 D HA -0.201 4.440 4.640 0.001 0.000 0.205 158 D C -0.442 175.430 176.300 -0.712 0.000 1.075 158 D CA 1.437 55.155 54.000 -0.470 0.000 1.000 158 D CB -1.213 39.235 40.800 -0.587 0.000 1.097 158 D HN 0.704 nan 8.370 nan 0.000 0.426 159 K N 0.240 120.425 120.400 -0.358 0.000 2.156 159 K HA 0.696 5.017 4.320 0.001 0.000 0.254 159 K C 0.261 176.781 176.600 -0.132 0.000 0.950 159 K CA -0.653 55.507 56.287 -0.212 0.000 0.849 159 K CB 1.911 34.399 32.500 -0.020 0.000 1.100 159 K HN -0.003 nan 8.250 nan 0.000 0.434 160 I N 4.333 124.858 120.570 -0.075 0.000 2.354 160 I HA 0.279 4.449 4.170 0.001 0.000 0.286 160 I C -0.916 175.218 176.117 0.029 0.000 1.007 160 I CA -0.809 60.456 61.300 -0.059 0.000 1.167 160 I CB 0.585 38.506 38.000 -0.131 0.000 1.320 160 I HN 0.257 nan 8.210 nan 0.000 0.458 161 L N 5.228 126.461 121.223 0.016 0.000 2.354 161 L HA 0.531 4.871 4.340 0.001 0.000 0.269 161 L C 0.317 177.196 176.870 0.015 0.000 1.005 161 L CA -0.555 54.311 54.840 0.043 0.000 0.819 161 L CB 2.041 44.127 42.059 0.045 0.000 1.311 161 L HN 0.592 nan 8.230 nan 0.000 0.423 162 S N 0.457 116.164 115.700 0.012 0.000 2.562 162 S HA 0.539 5.010 4.470 0.001 0.000 0.275 162 S C 1.140 175.686 174.600 -0.090 0.000 1.281 162 S CA -0.152 58.024 58.200 -0.039 0.000 1.045 162 S CB 1.607 64.782 63.200 -0.042 0.000 0.962 162 S HN 0.792 nan 8.310 nan 0.000 0.503 163 A N 2.743 125.517 122.820 -0.076 0.000 1.917 163 A HA -0.179 4.142 4.320 0.001 0.000 0.219 163 A C 2.207 179.715 177.584 -0.126 0.000 1.182 163 A CA 1.975 53.983 52.037 -0.049 0.000 0.633 163 A CB -0.850 18.160 19.000 0.016 0.000 0.819 163 A HN 0.865 nan 8.150 nan 0.000 0.448 164 R N -0.164 120.219 120.500 -0.194 0.000 2.115 164 R HA -0.019 4.321 4.340 0.001 0.000 0.230 164 R C 1.839 177.744 176.300 -0.659 0.000 1.111 164 R CA 1.765 57.595 56.100 -0.449 0.000 0.976 164 R CB -0.882 29.208 30.300 -0.350 0.000 0.870 164 R HN 0.392 nan 8.270 nan 0.000 0.445 165 G N -0.939 107.527 108.800 -0.557 0.000 2.921 165 G HA2 0.096 4.056 3.960 0.001 0.000 0.213 165 G HA3 0.096 4.056 3.960 0.001 0.000 0.213 165 G C -0.276 174.547 174.900 -0.127 0.000 1.143 165 G CA 0.054 44.898 45.100 -0.428 0.000 0.764 165 G HN 0.178 nan 8.290 nan 0.000 0.542 166 V N 1.177 121.037 119.914 -0.090 0.000 2.686 166 V HA 0.557 4.677 4.120 0.001 0.000 0.295 166 V C -0.590 175.556 176.094 0.086 0.000 1.055 166 V CA -0.091 62.236 62.300 0.045 0.000 1.050 166 V CB 1.592 33.451 31.823 0.060 0.000 0.984 166 V HN -0.021 nan 8.190 nan 0.000 0.482 167 V N 6.018 126.031 119.914 0.166 0.000 2.817 167 V HA 0.346 4.467 4.120 0.001 0.000 0.303 167 V C -0.366 175.739 176.094 0.018 0.000 1.151 167 V CA -1.151 61.210 62.300 0.102 0.000 0.929 167 V CB 1.933 33.786 31.823 0.050 0.000 1.030 167 V HN 0.929 nan 8.190 nan 0.000 0.427 168 K N 2.002 122.302 120.400 -0.166 0.000 2.383 168 K HA 0.338 4.659 4.320 0.001 0.000 0.286 168 K C 0.783 177.210 176.600 -0.289 0.000 1.051 168 K CA 0.590 56.499 56.287 -0.630 0.000 0.974 168 K CB 0.812 32.932 32.500 -0.633 0.000 0.968 168 K HN 0.955 nan 8.250 nan 0.000 0.475 169 T N 0.511 114.918 114.554 -0.245 0.000 3.043 169 T HA 0.112 4.462 4.350 0.001 0.000 0.272 169 T C -0.069 174.611 174.700 -0.034 0.000 0.990 169 T CA -0.355 61.692 62.100 -0.088 0.000 0.897 169 T CB -0.082 68.777 68.868 -0.015 0.000 1.111 169 T HN 0.547 nan 8.240 nan 0.000 0.529 170 H N 1.105 120.086 119.070 -0.147 0.000 2.759 170 H HA 0.433 4.990 4.556 0.001 0.000 0.354 170 H C 0.542 175.814 175.328 -0.092 0.000 1.074 170 H CA -0.026 55.971 56.048 -0.085 0.000 1.226 170 H CB 2.744 32.480 29.762 -0.045 0.000 1.648 170 H HN 0.162 nan 8.280 nan 0.000 0.529 171 S N 3.223 118.847 115.700 -0.127 0.000 2.527 171 S HA 0.057 4.527 4.470 0.001 0.000 0.222 171 S C 1.313 175.994 174.600 0.135 0.000 0.985 171 S CA 0.293 58.486 58.200 -0.013 0.000 0.921 171 S CB 0.348 63.500 63.200 -0.080 0.000 0.772 171 S HN 0.588 nan 8.310 nan 0.000 0.529 172 L N -0.202 121.244 121.223 0.371 0.000 2.758 172 L HA 0.339 4.679 4.340 0.001 0.000 0.234 172 L C 0.697 177.656 176.870 0.148 0.000 1.049 172 L CA -0.141 54.850 54.840 0.252 0.000 0.908 172 L CB -0.110 42.088 42.059 0.232 0.000 1.362 172 L HN 0.221 nan 8.230 nan 0.000 0.499 173 N N 1.050 119.764 118.700 0.022 0.000 2.518 173 N HA 0.012 4.752 4.740 0.001 0.000 0.266 173 N C 1.278 176.758 175.510 -0.049 0.000 1.196 173 N CA 0.249 53.178 53.050 -0.201 0.000 0.947 173 N CB 2.256 40.358 38.487 -0.641 0.000 1.098 173 N HN 0.025 nan 8.380 nan 0.000 0.450 174 V N 0.161 120.060 119.914 -0.025 0.000 2.546 174 V HA -0.152 3.969 4.120 0.001 0.000 0.254 174 V C 0.805 176.929 176.094 0.050 0.000 1.076 174 V CA 1.504 63.819 62.300 0.025 0.000 1.087 174 V CB -0.517 31.314 31.823 0.013 0.000 0.674 174 V HN 0.568 nan 8.190 nan 0.000 0.470 175 D N 0.739 121.143 120.400 0.007 0.000 2.558 175 D HA 0.561 5.201 4.640 0.001 0.000 0.221 175 D C 0.888 177.225 176.300 0.061 0.000 1.143 175 D CA 0.566 54.593 54.000 0.044 0.000 1.010 175 D CB 0.648 41.458 40.800 0.016 0.000 1.068 175 D HN 0.444 nan 8.370 nan 0.000 0.511 176 A N 2.773 125.678 122.820 0.143 0.000 2.252 176 A HA 0.243 4.563 4.320 0.001 0.000 0.213 176 A C 0.181 177.671 177.584 -0.158 0.000 1.188 176 A CA -0.001 52.059 52.037 0.039 0.000 0.863 176 A CB 0.195 19.225 19.000 0.051 0.000 0.893 176 A HN 0.379 nan 8.150 nan 0.000 0.495 177 F N -0.167 119.822 119.950 0.065 0.000 2.546 177 F HA 0.580 5.108 4.527 0.001 0.000 0.320 177 F C 0.607 176.442 175.800 0.059 0.000 1.076 177 F CA 0.050 58.084 58.000 0.057 0.000 0.928 177 F CB 2.332 41.355 39.000 0.038 0.000 1.189 177 F HN 0.133 nan 8.300 nan 0.000 0.465 178 S N 0.038 115.871 115.700 0.221 0.000 2.790 178 S HA 0.699 5.169 4.470 0.001 0.000 0.292 178 S C -1.343 173.349 174.600 0.152 0.000 1.197 178 S CA -0.909 57.392 58.200 0.168 0.000 0.851 178 S CB 1.665 64.939 63.200 0.123 0.000 1.217 178 S HN 0.334 nan 8.310 nan 0.000 0.526 179 S N 2.227 118.011 115.700 0.140 0.000 2.542 179 S HA 0.461 4.931 4.470 0.001 0.000 0.245 179 S C -2.339 172.353 174.600 0.153 0.000 1.325 179 S CA -1.077 57.210 58.200 0.145 0.000 1.176 179 S CB 1.232 64.536 63.200 0.173 0.000 1.045 179 S HN 0.551 nan 8.310 nan 0.000 0.481 180 P HA -0.081 nan 4.420 nan 0.000 0.219 180 P C 0.556 177.928 177.300 0.121 0.000 1.146 180 P CA 1.161 64.325 63.100 0.106 0.000 0.808 180 P CB 0.266 32.017 31.700 0.085 0.000 0.779 181 D N -2.618 117.895 120.400 0.188 0.000 2.463 181 D HA 0.127 4.768 4.640 0.001 0.000 0.237 181 D C 1.679 178.064 176.300 0.143 0.000 1.013 181 D CA 0.586 54.688 54.000 0.170 0.000 0.910 181 D CB -0.278 40.646 40.800 0.208 0.000 1.080 181 D HN 0.194 nan 8.370 nan 0.000 0.498 182 F N 1.356 121.332 119.950 0.044 0.000 2.387 182 F HA 0.211 4.738 4.527 0.001 0.000 0.294 182 F C 1.587 177.427 175.800 0.066 0.000 1.093 182 F CA 0.540 58.571 58.000 0.053 0.000 1.420 182 F CB 0.265 39.297 39.000 0.054 0.000 1.086 182 F HN -0.062 nan 8.300 nan 0.000 0.531 183 G N 1.266 110.220 108.800 0.257 0.000 2.881 183 G HA2 -0.228 3.733 3.960 0.001 0.000 0.681 183 G HA3 -0.228 3.733 3.960 0.001 0.000 0.681 183 G C -0.944 174.083 174.900 0.212 0.000 1.567 183 G CA -0.776 44.437 45.100 0.187 0.000 1.013 183 G HN 0.144 nan 8.290 nan 0.000 0.580 184 D N 0.115 120.634 120.400 0.198 0.000 2.548 184 D HA 0.044 4.684 4.640 0.001 0.000 0.231 184 D C 1.870 178.327 176.300 0.263 0.000 1.142 184 D CA 0.048 54.181 54.000 0.221 0.000 0.866 184 D CB 0.558 41.507 40.800 0.248 0.000 1.190 184 D HN 0.371 nan 8.370 nan 0.000 0.469 185 L N 0.626 121.988 121.223 0.233 0.000 2.109 185 L HA 0.047 4.388 4.340 0.001 0.000 0.207 185 L C 1.499 178.528 176.870 0.265 0.000 1.086 185 L CA 1.350 56.355 54.840 0.275 0.000 0.760 185 L CB -0.206 42.019 42.059 0.276 0.000 0.910 185 L HN 0.600 nan 8.230 nan 0.000 0.437 186 G N -3.109 105.778 108.800 0.145 0.000 2.427 186 G HA2 0.306 4.267 3.960 0.001 0.000 0.306 186 G HA3 0.306 4.267 3.960 0.001 0.000 0.306 186 G C -2.414 172.531 174.900 0.075 0.000 1.280 186 G CA -0.426 44.622 45.100 -0.087 0.000 0.837 186 G HN -0.213 nan 8.290 nan 0.000 0.482 187 Y N -0.995 119.214 120.300 -0.151 0.000 2.588 187 Y HA 0.765 5.316 4.550 0.001 0.000 0.343 187 Y C -0.791 175.110 175.900 0.003 0.000 1.065 187 Y CA -0.989 57.119 58.100 0.014 0.000 1.038 187 Y CB 2.148 40.699 38.460 0.151 0.000 1.297 187 Y HN 0.492 nan 8.280 nan 0.000 0.467 188 I N 4.320 124.793 120.570 -0.161 0.000 2.418 188 I HA 0.435 4.605 4.170 0.001 0.000 0.287 188 I C -1.329 174.892 176.117 0.174 0.000 1.008 188 I CA -1.010 60.296 61.300 0.009 0.000 1.104 188 I CB 1.740 39.669 38.000 -0.118 0.000 1.264 188 I HN 0.216 nan 8.210 nan 0.000 0.438 189 V N 4.760 124.879 119.914 0.341 0.000 2.304 189 V HA 0.270 4.391 4.120 0.001 0.000 0.278 189 V C -0.557 175.667 176.094 0.216 0.000 1.018 189 V CA -0.640 61.847 62.300 0.311 0.000 0.814 189 V CB 0.738 32.771 31.823 0.351 0.000 1.021 189 V HN 0.820 nan 8.190 nan 0.000 0.440 190 D N 4.474 124.966 120.400 0.153 0.000 2.737 190 D HA -0.179 4.462 4.640 0.001 0.000 0.238 190 D C 1.366 177.775 176.300 0.182 0.000 1.157 190 D CA 1.698 55.774 54.000 0.128 0.000 0.694 190 D CB -1.135 39.718 40.800 0.089 0.000 1.021 190 D HN 1.310 nan 8.370 nan 0.000 0.420 191 G N -1.112 107.836 108.800 0.246 0.000 2.304 191 G HA2 -0.403 3.558 3.960 0.001 0.000 0.252 191 G HA3 -0.403 3.558 3.960 0.001 0.000 0.252 191 G C 0.463 175.380 174.900 0.028 0.000 1.014 191 G CA 0.758 45.989 45.100 0.218 0.000 0.619 191 G HN 0.433 nan 8.290 nan 0.000 0.525 192 K N 0.819 121.236 120.400 0.027 0.000 2.258 192 K HA 0.635 4.955 4.320 0.001 0.000 0.284 192 K C 0.194 176.624 176.600 -0.284 0.000 1.051 192 K CA -0.333 55.878 56.287 -0.127 0.000 0.923 192 K CB 1.708 34.184 32.500 -0.041 0.000 1.046 192 K HN 0.171 nan 8.250 nan 0.000 0.474 193 V N 5.154 124.775 119.914 -0.489 0.000 2.439 193 V HA 0.453 4.573 4.120 0.001 0.000 0.282 193 V C -0.717 174.898 176.094 -0.799 0.000 1.039 193 V CA -0.619 61.378 62.300 -0.506 0.000 0.913 193 V CB 0.419 32.015 31.823 -0.377 0.000 0.983 193 V HN 0.486 nan 8.190 nan 0.000 0.460 194 F N 4.534 124.288 119.950 -0.327 0.000 2.499 194 F HA 0.592 5.120 4.527 0.001 0.000 0.333 194 F C -0.398 175.013 175.800 -0.648 0.000 1.138 194 F CA -0.536 57.252 58.000 -0.353 0.000 0.945 194 F CB 1.344 40.193 39.000 -0.252 0.000 1.181 194 F HN 0.274 nan 8.300 nan 0.000 0.435 195 F N 2.813 122.634 119.950 -0.216 0.000 2.408 195 F HA 0.349 4.877 4.527 0.001 0.000 0.344 195 F C 0.261 175.893 175.800 -0.280 0.000 1.112 195 F CA -0.421 57.434 58.000 -0.241 0.000 1.096 195 F CB 0.882 39.831 39.000 -0.086 0.000 1.129 195 F HN 0.456 nan 8.300 nan 0.000 0.486 196 Y N -0.059 120.421 120.300 0.301 0.000 2.464 196 Y HA 0.198 4.749 4.550 0.001 0.000 0.288 196 Y C 0.682 176.689 175.900 0.178 0.000 1.133 196 Y CA -0.038 58.183 58.100 0.201 0.000 1.223 196 Y CB -0.052 38.497 38.460 0.148 0.000 1.187 196 Y HN 0.341 nan 8.280 nan 0.000 0.539 197 N N 0.154 119.054 118.700 0.334 0.000 2.265 197 N HA 0.192 4.932 4.740 0.001 0.000 0.300 197 N C -1.380 174.234 175.510 0.174 0.000 1.148 197 N CA -0.589 52.601 53.050 0.233 0.000 0.772 197 N CB 1.303 39.931 38.487 0.234 0.000 1.434 197 N HN 0.029 nan 8.380 nan 0.000 0.481 198 N N 0.372 119.145 118.700 0.121 0.000 2.408 198 N HA 0.206 4.946 4.740 0.001 0.000 0.280 198 N C -0.712 174.883 175.510 0.142 0.000 1.002 198 N CA -0.307 52.800 53.050 0.094 0.000 0.907 198 N CB 2.318 40.836 38.487 0.052 0.000 1.161 198 N HN 0.205 nan 8.380 nan 0.000 0.488 199 V N 4.158 124.176 119.914 0.174 0.000 2.843 199 V HA 0.092 4.213 4.120 0.001 0.000 0.305 199 V C 1.413 177.635 176.094 0.213 0.000 1.065 199 V CA 0.442 62.887 62.300 0.242 0.000 1.116 199 V CB 0.493 32.455 31.823 0.233 0.000 0.968 199 V HN 0.607 nan 8.190 nan 0.000 0.487 200 I N 3.922 124.624 120.570 0.220 0.000 2.867 200 I HA 0.096 4.266 4.170 0.001 0.000 0.265 200 I C 1.008 177.198 176.117 0.122 0.000 1.162 200 I CA -0.048 61.334 61.300 0.136 0.000 1.471 200 I CB -0.199 37.857 38.000 0.093 0.000 1.123 200 I HN 0.530 nan 8.210 nan 0.000 0.440 201 K N 2.918 123.437 120.400 0.198 0.000 2.511 201 K HA 0.113 4.434 4.320 0.001 0.000 0.280 201 K C 0.094 176.747 176.600 0.088 0.000 1.008 201 K CA 0.050 56.422 56.287 0.141 0.000 1.050 201 K CB 0.339 32.960 32.500 0.202 0.000 0.889 201 K HN 0.094 nan 8.250 nan 0.000 0.484 202 A N 3.749 126.546 122.820 -0.039 0.000 2.531 202 A HA 0.200 4.521 4.320 0.001 0.000 0.236 202 A C 0.069 177.728 177.584 0.124 0.000 1.062 202 A CA 0.238 52.223 52.037 -0.087 0.000 0.760 202 A CB -0.310 18.617 19.000 -0.121 0.000 0.995 202 A HN 0.939 nan 8.150 nan 0.000 0.501 203 H N -1.744 117.411 119.070 0.141 0.000 2.981 203 H HA 0.654 5.210 4.556 0.001 0.000 0.327 203 H C 0.479 175.835 175.328 0.047 0.000 1.342 203 H CA 0.158 56.271 56.048 0.109 0.000 1.123 203 H CB -0.241 29.563 29.762 0.070 0.000 1.851 203 H HN 1.448 nan 8.280 nan 0.000 0.531 204 T N -1.324 113.379 114.554 0.249 0.000 13.815 204 T HA -0.414 3.936 4.350 0.001 0.000 0.419 204 T C 1.445 176.181 174.700 0.060 0.000 1.441 204 T CA 1.683 63.868 62.100 0.142 0.000 2.340 204 T CB -1.579 67.412 68.868 0.205 0.000 2.774 204 T HN 0.805 nan 8.240 nan 0.000 0.428 205 K N 2.156 122.587 120.400 0.053 0.000 2.218 205 K HA -0.048 4.273 4.320 0.001 0.000 0.205 205 K C 1.846 178.434 176.600 -0.019 0.000 1.046 205 K CA 1.984 58.272 56.287 0.001 0.000 0.933 205 K CB -0.432 32.064 32.500 -0.007 0.000 0.728 205 K HN 0.629 nan 8.250 nan 0.000 0.454 206 N N -0.456 118.235 118.700 -0.015 0.000 2.230 206 N HA 0.086 4.826 4.740 0.001 0.000 0.202 206 N C -0.772 174.788 175.510 0.083 0.000 1.119 206 N CA -0.254 52.794 53.050 -0.003 0.000 0.851 206 N CB 1.002 39.458 38.487 -0.051 0.000 0.990 206 N HN 0.076 nan 8.380 nan 0.000 0.497 207 A N 1.059 123.889 122.820 0.017 0.000 2.312 207 A HA 0.483 4.804 4.320 0.001 0.000 0.326 207 A C -2.053 175.294 177.584 -0.395 0.000 1.172 207 A CA -1.472 50.462 52.037 -0.172 0.000 0.821 207 A CB 0.782 19.701 19.000 -0.135 0.000 1.166 207 A HN -0.019 nan 8.150 nan 0.000 0.493 208 P HA 0.212 nan 4.420 nan 0.000 0.244 208 P C -0.980 175.760 177.300 -0.933 0.000 1.632 208 P CA 0.190 62.829 63.100 -0.769 0.000 0.944 208 P CB -0.499 30.756 31.700 -0.742 0.000 1.569 209 F N 0.586 120.343 119.950 -0.322 0.000 2.411 209 F HA 0.393 4.921 4.527 0.001 0.000 0.352 209 F C 0.669 176.343 175.800 -0.210 0.000 1.123 209 F CA -0.887 56.936 58.000 -0.294 0.000 1.044 209 F CB 1.328 40.088 39.000 -0.401 0.000 1.135 209 F HN -0.189 nan 8.300 nan 0.000 0.461 210 D N 3.242 123.642 120.400 -0.001 0.000 2.453 210 D HA 0.272 4.913 4.640 0.001 0.000 0.238 210 D C 0.347 176.659 176.300 0.019 0.000 1.088 210 D CA -0.189 53.804 54.000 -0.013 0.000 0.854 210 D CB 1.832 42.618 40.800 -0.023 0.000 1.076 210 D HN 0.400 nan 8.370 nan 0.000 0.533 211 V N 1.730 121.654 119.914 0.016 0.000 3.621 211 V HA 0.072 4.193 4.120 0.001 0.000 0.285 211 V C 1.910 178.044 176.094 0.067 0.000 1.346 211 V CA 0.710 63.048 62.300 0.064 0.000 1.104 211 V CB -0.292 31.603 31.823 0.120 0.000 0.913 211 V HN 0.458 nan 8.190 nan 0.000 0.432 212 S N 1.593 117.317 115.700 0.040 0.000 2.402 212 S HA -0.219 4.251 4.470 0.001 0.000 0.233 212 S C 1.684 176.306 174.600 0.037 0.000 1.030 212 S CA 1.879 60.101 58.200 0.036 0.000 1.003 212 S CB -0.500 62.712 63.200 0.021 0.000 0.813 212 S HN 0.678 nan 8.310 nan 0.000 0.477 213 K N 0.393 120.814 120.400 0.036 0.000 2.373 213 K HA 0.442 4.763 4.320 0.001 0.000 0.202 213 K C -0.307 176.318 176.600 0.040 0.000 1.025 213 K CA -0.155 56.152 56.287 0.033 0.000 1.115 213 K CB 0.333 32.848 32.500 0.025 0.000 0.858 213 K HN 0.388 nan 8.250 nan 0.000 0.525 214 L N 0.359 121.615 121.223 0.055 0.000 2.360 214 L HA 0.278 4.618 4.340 0.001 0.000 0.271 214 L C 1.083 177.988 176.870 0.057 0.000 1.057 214 L CA -0.377 54.499 54.840 0.061 0.000 0.803 214 L CB 1.552 43.660 42.059 0.083 0.000 1.207 214 L HN 0.099 nan 8.230 nan 0.000 0.445 215 T N -3.904 110.677 114.554 0.045 0.000 3.043 215 T HA 0.264 4.615 4.350 0.001 0.000 0.272 215 T C 0.400 175.116 174.700 0.027 0.000 0.990 215 T CA -0.255 61.865 62.100 0.034 0.000 0.897 215 T CB 0.413 69.294 68.868 0.022 0.000 1.111 215 T HN 0.385 nan 8.240 nan 0.000 0.529 216 S N 0.113 115.834 115.700 0.036 0.000 2.550 216 S HA 0.728 5.199 4.470 0.001 0.000 0.270 216 S C -1.554 173.075 174.600 0.049 0.000 1.145 216 S CA -0.850 57.366 58.200 0.026 0.000 0.852 216 S CB 1.495 64.704 63.200 0.015 0.000 1.119 216 S HN 0.357 nan 8.310 nan 0.000 0.465 217 L N 2.059 123.308 121.223 0.042 0.000 2.333 217 L HA 0.606 4.947 4.340 0.001 0.000 0.269 217 L C -2.241 174.661 176.870 0.053 0.000 1.010 217 L CA -2.228 52.655 54.840 0.071 0.000 0.818 217 L CB 0.870 42.990 42.059 0.101 0.000 1.306 217 L HN 0.417 nan 8.230 nan 0.000 0.430 218 P HA 0.031 nan 4.420 nan 0.000 0.268 218 P C -0.950 176.383 177.300 0.056 0.000 1.208 218 P CA -0.350 62.788 63.100 0.062 0.000 0.777 218 P CB 0.423 32.171 31.700 0.081 0.000 0.875 219 K N 1.764 122.192 120.400 0.047 0.000 2.338 219 K HA 0.282 4.602 4.320 0.001 0.000 0.290 219 K C -1.128 175.512 176.600 0.066 0.000 1.069 219 K CA -0.213 56.100 56.287 0.043 0.000 0.941 219 K CB -0.081 32.439 32.500 0.032 0.000 1.023 219 K HN 0.155 nan 8.250 nan 0.000 0.477 220 V N 4.816 124.772 119.914 0.070 0.000 2.444 220 V HA 0.282 4.402 4.120 0.001 0.000 0.294 220 V C -0.434 175.710 176.094 0.083 0.000 1.022 220 V CA -0.914 61.441 62.300 0.092 0.000 0.850 220 V CB 1.707 33.602 31.823 0.119 0.000 0.992 220 V HN 0.793 nan 8.190 nan 0.000 0.426 221 D N 3.361 123.814 120.400 0.088 0.000 2.467 221 D HA 0.683 5.324 4.640 0.001 0.000 0.245 221 D C -0.698 175.661 176.300 0.098 0.000 1.038 221 D CA -0.341 53.708 54.000 0.081 0.000 1.038 221 D CB 2.860 43.701 40.800 0.070 0.000 1.278 221 D HN 0.307 nan 8.370 nan 0.000 0.564 222 I N 0.986 121.615 120.570 0.099 0.000 2.545 222 I HA 0.390 4.561 4.170 0.001 0.000 0.292 222 I C -0.527 175.669 176.117 0.132 0.000 1.040 222 I CA -0.571 60.801 61.300 0.119 0.000 1.068 222 I CB 1.992 40.071 38.000 0.131 0.000 1.251 222 I HN 0.022 nan 8.210 nan 0.000 0.424 223 L N 4.648 125.960 121.223 0.149 0.000 2.303 223 L HA 0.565 4.905 4.340 0.001 0.000 0.256 223 L C -1.471 175.544 176.870 0.242 0.000 1.034 223 L CA -0.952 53.999 54.840 0.184 0.000 0.832 223 L CB 2.567 44.713 42.059 0.145 0.000 1.403 223 L HN 0.422 nan 8.230 nan 0.000 0.419 224 Y N -0.475 119.910 120.300 0.142 0.000 2.570 224 Y HA 0.569 5.119 4.550 0.001 0.000 0.345 224 Y C -0.250 175.778 175.900 0.213 0.000 1.014 224 Y CA -0.307 57.901 58.100 0.179 0.000 1.063 224 Y CB 2.360 40.938 38.460 0.197 0.000 1.272 224 Y HN 0.453 nan 8.280 nan 0.000 0.477 225 S N 3.123 118.875 115.700 0.087 0.000 2.536 225 S HA 0.819 5.289 4.470 0.001 0.000 0.298 225 S C -1.801 172.944 174.600 0.241 0.000 1.083 225 S CA -0.254 57.981 58.200 0.059 0.000 0.995 225 S CB 0.674 63.849 63.200 -0.042 0.000 1.058 225 S HN 0.619 nan 8.310 nan 0.000 0.488 226 Y N -0.368 119.995 120.300 0.104 0.000 2.788 226 Y HA 0.609 5.159 4.550 0.001 0.000 0.335 226 Y C -0.190 175.759 175.900 0.082 0.000 1.287 226 Y CA -1.270 56.898 58.100 0.113 0.000 1.068 226 Y CB 0.439 38.996 38.460 0.162 0.000 1.340 226 Y HN 0.455 nan 8.280 nan 0.000 0.449 227 S N 2.250 118.098 115.700 0.247 0.000 2.546 227 S HA 0.038 4.509 4.470 0.001 0.000 0.290 227 S C 0.751 175.380 174.600 0.047 0.000 1.290 227 S CA 0.894 59.193 58.200 0.166 0.000 1.069 227 S CB -0.486 62.811 63.200 0.162 0.000 0.846 227 S HN 0.939 nan 8.310 nan 0.000 0.495 228 N N 2.283 120.915 118.700 -0.113 0.000 2.747 228 N HA -0.198 4.543 4.740 0.001 0.000 0.249 228 N C -0.727 174.506 175.510 -0.461 0.000 1.107 228 N CA 0.810 53.715 53.050 -0.242 0.000 0.707 228 N CB -1.138 37.339 38.487 -0.017 0.000 1.054 228 N HN 0.857 nan 8.380 nan 0.000 0.555 229 D N -0.174 119.662 120.400 -0.940 0.000 2.658 229 D HA 0.014 4.654 4.640 0.001 0.000 0.230 229 D C 1.188 177.179 176.300 -0.515 0.000 1.118 229 D CA 1.412 54.792 54.000 -1.032 0.000 0.848 229 D CB 0.247 40.514 40.800 -0.889 0.000 1.160 229 D HN 0.416 nan 8.370 nan 0.000 0.497 230 G N 2.045 110.696 108.800 -0.249 0.000 3.575 230 G HA2 0.021 3.981 3.960 0.001 0.000 0.273 230 G HA3 0.021 3.981 3.960 0.001 0.000 0.273 230 G C 1.246 176.138 174.900 -0.013 0.000 1.053 230 G CA -0.220 44.840 45.100 -0.068 0.000 0.803 230 G HN 0.422 nan 8.290 nan 0.000 0.528 231 S N 0.557 116.235 115.700 -0.038 0.000 2.447 231 S HA -0.027 4.444 4.470 0.001 0.000 0.233 231 S C 2.568 177.187 174.600 0.032 0.000 1.006 231 S CA 0.783 59.006 58.200 0.039 0.000 0.957 231 S CB -0.086 63.153 63.200 0.064 0.000 0.773 231 S HN 0.514 nan 8.310 nan 0.000 0.507 232 G N 2.010 110.815 108.800 0.007 0.000 2.556 232 G HA2 -0.270 3.690 3.960 0.001 0.000 0.220 232 G HA3 -0.270 3.690 3.960 0.001 0.000 0.220 232 G C 1.437 176.356 174.900 0.031 0.000 1.156 232 G CA 1.387 46.499 45.100 0.019 0.000 0.766 232 G HN 0.439 nan 8.290 nan 0.000 0.583 233 V N 1.379 121.312 119.914 0.031 0.000 2.332 233 V HA -0.148 3.972 4.120 0.001 0.000 0.248 233 V C 3.325 179.448 176.094 0.050 0.000 1.055 233 V CA 2.228 64.552 62.300 0.039 0.000 1.038 233 V CB -0.818 31.024 31.823 0.033 0.000 0.651 233 V HN 0.538 nan 8.190 nan 0.000 0.450 234 A N -0.330 122.521 122.820 0.052 0.000 1.930 234 A HA -0.068 4.252 4.320 0.001 0.000 0.217 234 A C 2.412 180.038 177.584 0.071 0.000 1.175 234 A CA 1.910 53.981 52.037 0.057 0.000 0.627 234 A CB -0.698 18.341 19.000 0.065 0.000 0.815 234 A HN 0.569 nan 8.150 nan 0.000 0.443 235 A N 0.031 122.894 122.820 0.072 0.000 1.902 235 A HA -0.166 4.154 4.320 0.001 0.000 0.217 235 A C 2.117 179.767 177.584 0.110 0.000 1.181 235 A CA 1.773 53.858 52.037 0.080 0.000 0.623 235 A CB -0.429 18.602 19.000 0.052 0.000 0.818 235 A HN 0.533 nan 8.150 nan 0.000 0.443 236 K N -0.332 120.126 120.400 0.097 0.000 2.026 236 K HA -0.093 4.228 4.320 0.001 0.000 0.208 236 K C 2.350 179.069 176.600 0.199 0.000 1.048 236 K CA 1.194 57.562 56.287 0.136 0.000 0.929 236 K CB -0.364 32.195 32.500 0.097 0.000 0.713 236 K HN 0.440 nan 8.250 nan 0.000 0.439 237 A N 1.622 124.534 122.820 0.153 0.000 1.902 237 A HA -0.136 4.185 4.320 0.001 0.000 0.217 237 A C 2.195 179.907 177.584 0.214 0.000 1.181 237 A CA 1.243 53.387 52.037 0.179 0.000 0.623 237 A CB -0.668 18.372 19.000 0.067 0.000 0.818 237 A HN 0.138 nan 8.150 nan 0.000 0.443 238 L N -2.142 119.172 121.223 0.151 0.000 1.989 238 L HA -0.187 4.154 4.340 0.001 0.000 0.211 238 L C 2.464 179.458 176.870 0.206 0.000 1.071 238 L CA 1.878 56.806 54.840 0.146 0.000 0.749 238 L CB -0.721 41.412 42.059 0.123 0.000 0.890 238 L HN 0.458 nan 8.230 nan 0.000 0.431 239 F N 1.140 121.136 119.950 0.077 0.000 2.087 239 F HA -0.292 4.235 4.527 0.001 0.000 0.299 239 F C 2.428 178.267 175.800 0.065 0.000 1.100 239 F CA 1.969 60.005 58.000 0.059 0.000 1.226 239 F CB -0.244 38.779 39.000 0.039 0.000 0.983 239 F HN 0.094 nan 8.300 nan 0.000 0.479 240 E N -1.629 118.642 120.200 0.118 0.000 2.409 240 E HA -0.165 4.185 4.350 0.001 0.000 0.198 240 E C 1.103 177.608 176.600 -0.158 0.000 1.024 240 E CA 0.758 57.134 56.400 -0.040 0.000 0.861 240 E CB -0.224 29.515 29.700 0.065 0.000 0.788 240 E HN 0.590 nan 8.360 nan 0.000 0.521 241 H N -1.265 117.766 119.070 -0.065 0.000 2.505 241 H HA 0.201 4.758 4.556 0.001 0.000 0.286 241 H C 0.873 176.156 175.328 -0.076 0.000 1.072 241 H CA 0.467 56.482 56.048 -0.056 0.000 1.141 241 H CB 1.221 30.972 29.762 -0.020 0.000 1.550 241 H HN 0.288 nan 8.280 nan 0.000 0.547 242 G N 1.477 110.236 108.800 -0.068 0.000 2.144 242 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 242 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 242 G C 0.356 175.229 174.900 -0.044 0.000 0.988 242 G CA 0.120 45.159 45.100 -0.103 0.000 0.659 242 G HN 0.285 nan 8.290 nan 0.000 0.522 243 T N 1.618 116.179 114.554 0.012 0.000 2.853 243 T HA 0.343 4.694 4.350 0.001 0.000 0.298 243 T C 1.460 176.217 174.700 0.094 0.000 0.978 243 T CA 0.230 62.371 62.100 0.069 0.000 1.152 243 T CB 1.147 70.083 68.868 0.114 0.000 0.914 243 T HN 0.122 nan 8.240 nan 0.000 0.539 244 K N 1.893 122.345 120.400 0.088 0.000 2.284 244 K HA 0.196 4.517 4.320 0.001 0.000 0.198 244 K C 1.140 177.820 176.600 0.134 0.000 1.048 244 K CA 0.241 56.593 56.287 0.107 0.000 0.987 244 K CB 0.392 32.940 32.500 0.080 0.000 0.800 244 K HN 0.705 nan 8.250 nan 0.000 0.486 245 G N 0.688 109.561 108.800 0.122 0.000 2.682 245 G HA2 0.628 4.589 3.960 0.001 0.000 0.300 245 G HA3 0.628 4.589 3.960 0.001 0.000 0.300 245 G C -1.195 173.770 174.900 0.109 0.000 1.391 245 G CA -0.565 44.603 45.100 0.113 0.000 0.990 245 G HN -0.025 nan 8.290 nan 0.000 0.501 246 I N 1.799 122.423 120.570 0.091 0.000 2.418 246 I HA 0.296 4.467 4.170 0.001 0.000 0.287 246 I C -0.382 175.786 176.117 0.086 0.000 1.008 246 I CA -1.037 60.317 61.300 0.091 0.000 1.104 246 I CB 2.253 40.301 38.000 0.080 0.000 1.264 246 I HN 0.071 nan 8.210 nan 0.000 0.438 247 V N 7.161 127.137 119.914 0.103 0.000 2.432 247 V HA 0.272 4.392 4.120 0.001 0.000 0.275 247 V C 0.142 176.294 176.094 0.097 0.000 1.043 247 V CA -0.577 61.784 62.300 0.101 0.000 0.925 247 V CB 1.762 33.662 31.823 0.129 0.000 0.985 247 V HN 0.379 nan 8.190 nan 0.000 0.466 248 V N 4.394 124.357 119.914 0.083 0.000 2.370 248 V HA 0.489 4.610 4.120 0.001 0.000 0.279 248 V C 0.711 176.820 176.094 0.025 0.000 1.029 248 V CA -0.565 61.776 62.300 0.068 0.000 0.870 248 V CB 1.505 33.372 31.823 0.073 0.000 0.984 248 V HN 0.968 nan 8.190 nan 0.000 0.451 249 A N 4.594 127.408 122.820 -0.009 0.000 2.906 249 A HA 0.564 4.885 4.320 0.001 0.000 0.289 249 A C 1.022 178.476 177.584 -0.216 0.000 1.675 249 A CA 0.191 52.156 52.037 -0.120 0.000 1.372 249 A CB -0.745 18.136 19.000 -0.198 0.000 1.091 249 A HN 1.030 nan 8.150 nan 0.000 0.579 250 G N 0.852 109.583 108.800 -0.116 0.000 2.614 250 G HA2 0.335 4.296 3.960 0.001 0.000 0.239 250 G HA3 0.335 4.296 3.960 0.001 0.000 0.239 250 G C 0.499 175.319 174.900 -0.133 0.000 1.240 250 G CA 0.074 45.109 45.100 -0.109 0.000 0.842 250 G HN 0.671 nan 8.290 nan 0.000 0.584 251 S N 0.342 115.985 115.700 -0.095 0.000 2.562 251 S HA 0.451 4.922 4.470 0.001 0.000 0.281 251 S C 1.522 176.095 174.600 -0.045 0.000 1.333 251 S CA 0.952 59.117 58.200 -0.058 0.000 1.052 251 S CB -0.235 62.952 63.200 -0.022 0.000 0.884 251 S HN 2.025 nan 8.310 nan 0.000 0.506 252 G N 3.726 112.509 108.800 -0.029 0.000 2.652 252 G HA2 -0.283 3.677 3.960 0.001 0.000 0.318 252 G HA3 -0.283 3.677 3.960 0.001 0.000 0.318 252 G C 0.638 175.523 174.900 -0.024 0.000 1.295 252 G CA 0.339 45.426 45.100 -0.021 0.000 0.999 252 G HN 1.805 nan 8.290 nan 0.000 0.548 253 A N 0.710 123.516 122.820 -0.024 0.000 2.916 253 A HA 0.616 4.936 4.320 0.001 0.000 0.254 253 A C 1.802 179.365 177.584 -0.035 0.000 1.544 253 A CA 1.405 53.429 52.037 -0.022 0.000 1.224 253 A CB -1.337 17.652 19.000 -0.017 0.000 1.012 253 A HN 2.818 nan 8.150 nan 0.000 0.636 254 G N -0.312 108.462 108.800 -0.044 0.000 2.207 254 G HA2 -0.161 3.800 3.960 0.001 0.000 0.216 254 G HA3 -0.161 3.800 3.960 0.001 0.000 0.216 254 G C 0.034 174.883 174.900 -0.083 0.000 1.053 254 G CA 0.050 45.116 45.100 -0.056 0.000 0.764 254 G HN 0.726 nan 8.290 nan 0.000 0.495 255 S N -0.285 115.368 115.700 -0.078 0.000 2.537 255 S HA 0.734 5.204 4.470 0.001 0.000 0.275 255 S C 0.404 174.955 174.600 -0.083 0.000 1.272 255 S CA -0.272 57.873 58.200 -0.092 0.000 1.050 255 S CB 1.638 64.792 63.200 -0.076 0.000 0.961 255 S HN 0.420 nan 8.310 nan 0.000 0.496 256 I N 2.917 123.428 120.570 -0.097 0.000 2.439 256 I HA 0.203 4.373 4.170 0.001 0.000 0.285 256 I C 0.274 176.369 176.117 -0.035 0.000 1.021 256 I CA -0.670 60.596 61.300 -0.056 0.000 1.091 256 I CB 1.118 39.083 38.000 -0.059 0.000 1.242 256 I HN 0.670 nan 8.210 nan 0.000 0.439 257 H N 5.844 124.852 119.070 -0.103 0.000 3.092 257 H HA -0.081 4.475 4.556 0.001 0.000 0.332 257 H C 0.872 176.151 175.328 -0.083 0.000 1.029 257 H CA 1.040 57.026 56.048 -0.103 0.000 1.376 257 H CB 1.038 30.711 29.762 -0.148 0.000 1.329 257 H HN 0.563 nan 8.280 nan 0.000 0.598 258 K N 3.482 123.781 120.400 -0.169 0.000 2.113 258 K HA -0.182 4.138 4.320 0.001 0.000 0.208 258 K C 1.673 178.349 176.600 0.126 0.000 1.047 258 K CA 1.711 57.978 56.287 -0.032 0.000 0.928 258 K CB 0.126 32.554 32.500 -0.119 0.000 0.716 258 K HN 0.583 nan 8.250 nan 0.000 0.446 259 N N 0.393 119.304 118.700 0.353 0.000 2.084 259 N HA -0.215 4.525 4.740 0.001 0.000 0.190 259 N C 1.729 177.278 175.510 0.065 0.000 1.030 259 N CA 1.507 54.645 53.050 0.147 0.000 0.849 259 N CB -0.328 38.173 38.487 0.023 0.000 1.012 259 N HN 0.446 nan 8.380 nan 0.000 0.423 260 Q N 0.982 120.814 119.800 0.053 0.000 2.049 260 Q HA -0.064 4.276 4.340 0.001 0.000 0.198 260 Q C 2.014 178.053 176.000 0.065 0.000 0.971 260 Q CA 1.254 57.077 55.803 0.032 0.000 0.833 260 Q CB 0.035 28.778 28.738 0.007 0.000 0.896 260 Q HN 0.213 nan 8.270 nan 0.000 0.434 261 K N 0.061 120.505 120.400 0.074 0.000 2.063 261 K HA -0.206 4.115 4.320 0.001 0.000 0.208 261 K C 1.557 178.225 176.600 0.114 0.000 1.048 261 K CA 1.824 58.172 56.287 0.102 0.000 0.928 261 K CB -0.021 32.488 32.500 0.015 0.000 0.713 261 K HN 0.274 nan 8.250 nan 0.000 0.442 262 D N 0.076 120.516 120.400 0.066 0.000 2.123 262 D HA -0.157 4.484 4.640 0.001 0.000 0.196 262 D C 1.860 178.184 176.300 0.041 0.000 0.992 262 D CA 1.057 55.087 54.000 0.050 0.000 0.833 262 D CB -0.131 40.689 40.800 0.033 0.000 0.954 262 D HN 0.037 nan 8.370 nan 0.000 0.455 263 V N 0.662 120.597 119.914 0.034 0.000 2.453 263 V HA -0.151 3.970 4.120 0.001 0.000 0.247 263 V C 2.528 178.611 176.094 -0.017 0.000 1.048 263 V CA 0.831 63.134 62.300 0.006 0.000 1.049 263 V CB -0.253 31.577 31.823 0.010 0.000 0.672 263 V HN 0.193 nan 8.190 nan 0.000 0.457 264 L N -0.532 120.705 121.223 0.023 0.000 2.131 264 L HA -0.200 4.141 4.340 0.001 0.000 0.210 264 L C 2.491 179.307 176.870 -0.090 0.000 1.092 264 L CA 1.583 56.412 54.840 -0.017 0.000 0.759 264 L CB -0.562 41.557 42.059 0.100 0.000 0.903 264 L HN 0.288 nan 8.230 nan 0.000 0.435 265 K N 0.086 120.494 120.400 0.014 0.000 2.097 265 K HA -0.163 4.158 4.320 0.001 0.000 0.205 265 K C 1.967 178.522 176.600 -0.076 0.000 1.050 265 K CA 1.323 57.606 56.287 -0.007 0.000 0.938 265 K CB -0.045 32.512 32.500 0.095 0.000 0.718 265 K HN 0.343 nan 8.250 nan 0.000 0.442 266 E N 0.682 120.839 120.200 -0.072 0.000 2.208 266 E HA -0.105 4.245 4.350 0.001 0.000 0.193 266 E C 1.885 178.377 176.600 -0.181 0.000 0.988 266 E CA 0.684 57.028 56.400 -0.095 0.000 0.828 266 E CB 0.060 29.721 29.700 -0.066 0.000 0.763 266 E HN 0.224 nan 8.360 nan 0.000 0.478 267 L N 0.396 121.466 121.223 -0.255 0.000 2.095 267 L HA -0.099 4.242 4.340 0.001 0.000 0.204 267 L C 2.404 179.046 176.870 -0.380 0.000 1.080 267 L CA 0.548 55.108 54.840 -0.466 0.000 0.759 267 L CB -0.368 41.384 42.059 -0.512 0.000 0.914 267 L HN 0.172 nan 8.230 nan 0.000 0.439 268 L N 0.240 121.290 121.223 -0.288 0.000 2.021 268 L HA -0.296 4.045 4.340 0.001 0.000 0.215 268 L C 2.555 179.324 176.870 -0.169 0.000 1.074 268 L CA 1.651 56.340 54.840 -0.253 0.000 0.760 268 L CB -0.418 41.451 42.059 -0.315 0.000 0.889 268 L HN 0.269 nan 8.230 nan 0.000 0.433 269 K N -0.257 120.057 120.400 -0.144 0.000 2.442 269 K HA -0.136 4.185 4.320 0.001 0.000 0.198 269 K C 1.364 177.922 176.600 -0.069 0.000 1.042 269 K CA 0.854 57.089 56.287 -0.087 0.000 0.958 269 K CB 0.093 32.554 32.500 -0.065 0.000 0.766 269 K HN 0.320 nan 8.250 nan 0.000 0.474 270 K N -1.003 119.330 120.400 -0.112 0.000 2.373 270 K HA 0.109 4.429 4.320 0.001 0.000 0.202 270 K C 0.628 177.273 176.600 0.076 0.000 1.025 270 K CA 0.347 56.616 56.287 -0.030 0.000 1.115 270 K CB 1.393 33.846 32.500 -0.078 0.000 0.858 270 K HN 0.240 nan 8.250 nan 0.000 0.525 271 G N 1.325 110.138 108.800 0.021 0.000 2.231 271 G HA2 -0.213 3.747 3.960 0.001 0.000 0.206 271 G HA3 -0.213 3.747 3.960 0.001 0.000 0.206 271 G C -0.210 174.759 174.900 0.116 0.000 0.996 271 G CA -0.500 44.657 45.100 0.095 0.000 0.645 271 G HN 0.168 nan 8.290 nan 0.000 0.498 272 L N 1.514 122.770 121.223 0.055 0.000 2.499 272 L HA 0.654 4.995 4.340 0.001 0.000 0.273 272 L C 0.270 177.132 176.870 -0.014 0.000 1.195 272 L CA -0.219 54.658 54.840 0.061 0.000 0.882 272 L CB 0.510 42.496 42.059 -0.122 0.000 1.133 272 L HN 0.056 nan 8.230 nan 0.000 0.483 273 K N 3.658 124.077 120.400 0.032 0.000 2.234 273 K HA 0.511 4.832 4.320 0.001 0.000 0.282 273 K C -1.136 175.447 176.600 -0.029 0.000 1.039 273 K CA -0.181 56.106 56.287 -0.001 0.000 0.928 273 K CB 1.343 33.876 32.500 0.055 0.000 1.039 273 K HN 0.414 nan 8.250 nan 0.000 0.470 274 V N 3.779 123.632 119.914 -0.102 0.000 2.407 274 V HA 0.375 4.495 4.120 0.001 0.000 0.291 274 V C -0.572 175.494 176.094 -0.045 0.000 1.018 274 V CA -1.013 61.229 62.300 -0.096 0.000 0.842 274 V CB 1.820 33.494 31.823 -0.250 0.000 0.996 274 V HN 0.377 nan 8.190 nan 0.000 0.426 275 V N 5.607 125.517 119.914 -0.008 0.000 2.435 275 V HA 0.461 4.582 4.120 0.001 0.000 0.290 275 V C -0.165 175.929 176.094 -0.000 0.000 1.030 275 V CA -0.541 61.715 62.300 -0.073 0.000 0.881 275 V CB 2.252 33.993 31.823 -0.137 0.000 0.983 275 V HN 0.622 nan 8.190 nan 0.000 0.445 276 V N 4.699 124.607 119.914 -0.010 0.000 2.350 276 V HA 0.484 4.604 4.120 0.001 0.000 0.276 276 V C 0.324 176.413 176.094 -0.009 0.000 1.028 276 V CA 0.234 62.550 62.300 0.026 0.000 0.860 276 V CB 1.238 33.079 31.823 0.030 0.000 0.990 276 V HN 0.930 nan 8.190 nan 0.000 0.453 277 S N 3.303 119.011 115.700 0.013 0.000 2.786 277 S HA 0.803 5.273 4.470 0.001 0.000 0.302 277 S C -0.286 174.313 174.600 -0.002 0.000 1.080 277 S CA -0.290 57.926 58.200 0.027 0.000 0.925 277 S CB 1.937 65.175 63.200 0.064 0.000 1.325 277 S HN 0.776 nan 8.310 nan 0.000 0.576 278 S N -0.690 115.010 115.700 -0.001 0.000 2.540 278 S HA 0.386 4.857 4.470 0.001 0.000 0.275 278 S C 0.350 174.920 174.600 -0.050 0.000 1.123 278 S CA -0.719 57.460 58.200 -0.035 0.000 0.907 278 S CB 1.180 64.374 63.200 -0.010 0.000 1.081 278 S HN 0.759 nan 8.310 nan 0.000 0.476 279 R N 2.022 122.447 120.500 -0.125 0.000 2.307 279 R HA 0.184 4.525 4.340 0.001 0.000 0.199 279 R C -0.117 176.178 176.300 -0.008 0.000 1.000 279 R CA 0.283 56.315 56.100 -0.113 0.000 1.023 279 R CB -0.552 29.556 30.300 -0.320 0.000 0.908 279 R HN 0.347 nan 8.270 nan 0.000 0.473 280 V N 1.796 121.704 119.914 -0.009 0.000 2.461 280 V HA -0.006 4.115 4.120 0.001 0.000 0.275 280 V C 1.584 177.694 176.094 0.027 0.000 1.047 280 V CA -0.261 62.048 62.300 0.014 0.000 0.955 280 V CB 1.635 33.463 31.823 0.008 0.000 0.988 280 V HN 0.070 nan 8.190 nan 0.000 0.471 281 V N 4.611 124.545 119.914 0.033 0.000 2.490 281 V HA -0.010 4.110 4.120 0.001 0.000 0.250 281 V C 1.044 177.165 176.094 0.046 0.000 1.061 281 V CA 2.044 64.367 62.300 0.039 0.000 1.064 281 V CB 0.080 31.923 31.823 0.034 0.000 0.670 281 V HN 0.969 nan 8.190 nan 0.000 0.461 282 A N -1.908 120.938 122.820 0.043 0.000 2.380 282 A HA 0.816 5.137 4.320 0.001 0.000 0.315 282 A C 0.195 177.804 177.584 0.042 0.000 1.101 282 A CA 0.210 52.277 52.037 0.049 0.000 0.771 282 A CB 1.474 20.501 19.000 0.045 0.000 1.287 282 A HN 1.592 nan 8.150 nan 0.000 0.436 283 G N -1.369 107.460 108.800 0.048 0.000 2.483 283 G HA2 0.260 4.221 3.960 0.001 0.000 0.521 283 G HA3 0.260 4.221 3.960 0.001 0.000 0.521 283 G C -0.475 174.454 174.900 0.049 0.000 1.278 283 G CA -0.149 44.974 45.100 0.039 0.000 0.965 283 G HN 2.048 nan 8.290 nan 0.000 0.504 284 C N -0.424 118.899 119.300 0.039 0.000 2.563 284 C HA 0.753 5.214 4.460 0.001 0.000 0.314 284 C C 0.756 175.765 174.990 0.031 0.000 1.199 284 C CA -0.178 58.868 59.018 0.047 0.000 1.564 284 C CB 0.793 28.559 27.740 0.045 0.000 2.173 284 C HN 0.959 nan 8.230 nan 0.000 0.485 285 V N 3.942 123.876 119.914 0.034 0.000 2.953 285 V HA 0.608 4.729 4.120 0.001 0.000 0.304 285 V C 0.640 176.737 176.094 0.006 0.000 1.073 285 V CA 0.032 62.339 62.300 0.012 0.000 1.064 285 V CB 1.538 33.366 31.823 0.008 0.000 1.047 285 V HN 1.079 nan 8.190 nan 0.000 0.478 286 A N 3.906 126.718 122.820 -0.013 0.000 2.357 286 A HA 0.725 5.045 4.320 0.001 0.000 0.295 286 A C -1.018 176.543 177.584 -0.038 0.000 1.121 286 A CA -0.422 51.604 52.037 -0.017 0.000 0.742 286 A CB 1.339 20.328 19.000 -0.018 0.000 1.181 286 A HN 0.566 nan 8.150 nan 0.000 0.454 287 V N 3.187 123.083 119.914 -0.031 0.000 2.398 287 V HA 0.438 4.559 4.120 0.001 0.000 0.286 287 V C 1.015 177.086 176.094 -0.039 0.000 1.026 287 V CA -0.091 62.179 62.300 -0.051 0.000 0.868 287 V CB 1.466 33.274 31.823 -0.023 0.000 0.982 287 V HN 1.139 nan 8.190 nan 0.000 0.443 288 S N 3.018 118.682 115.700 -0.061 0.000 2.580 288 S HA 0.014 4.484 4.470 0.001 0.000 0.261 288 S C 0.797 175.388 174.600 -0.016 0.000 1.366 288 S CA 0.009 58.184 58.200 -0.042 0.000 0.996 288 S CB 0.508 63.674 63.200 -0.057 0.000 0.902 288 S HN 0.718 nan 8.310 nan 0.000 0.566 289 D N 0.753 121.148 120.400 -0.007 0.000 2.162 289 D HA -0.051 4.589 4.640 0.001 0.000 0.203 289 D C 2.322 178.631 176.300 0.015 0.000 0.967 289 D CA 1.679 55.683 54.000 0.007 0.000 0.840 289 D CB -0.468 40.335 40.800 0.005 0.000 0.972 289 D HN 0.733 nan 8.370 nan 0.000 0.482 290 S N 0.346 116.050 115.700 0.007 0.000 2.406 290 S HA -0.114 4.357 4.470 0.001 0.000 0.228 290 S C 1.544 176.170 174.600 0.042 0.000 1.020 290 S CA 0.782 58.992 58.200 0.017 0.000 0.965 290 S CB 0.024 63.227 63.200 0.005 0.000 0.798 290 S HN -0.034 nan 8.310 nan 0.000 0.488 291 D N 1.642 122.057 120.400 0.024 0.000 2.123 291 D HA -0.034 4.607 4.640 0.001 0.000 0.200 291 D C 1.954 178.373 176.300 0.198 0.000 0.976 291 D CA 1.199 55.244 54.000 0.075 0.000 0.831 291 D CB -0.408 40.303 40.800 -0.147 0.000 0.974 291 D HN 0.690 nan 8.370 nan 0.000 0.469 292 E N 0.715 120.979 120.200 0.107 0.000 2.110 292 E HA -0.174 4.177 4.350 0.001 0.000 0.193 292 E C 1.768 178.418 176.600 0.083 0.000 0.988 292 E CA 0.991 57.452 56.400 0.102 0.000 0.804 292 E CB 0.173 29.907 29.700 0.056 0.000 0.745 292 E HN 0.085 nan 8.360 nan 0.000 0.458 293 K N 0.026 120.465 120.400 0.066 0.000 2.147 293 K HA -0.075 4.245 4.320 0.001 0.000 0.205 293 K C 2.059 178.688 176.600 0.048 0.000 1.049 293 K CA 0.861 57.176 56.287 0.046 0.000 0.936 293 K CB -0.008 32.513 32.500 0.034 0.000 0.722 293 K HN 0.216 nan 8.250 nan 0.000 0.446 294 L N -0.905 120.370 121.223 0.086 0.000 2.275 294 L HA -0.104 4.237 4.340 0.001 0.000 0.215 294 L C 1.488 178.348 176.870 -0.018 0.000 1.119 294 L CA 1.244 56.125 54.840 0.067 0.000 0.790 294 L CB -0.158 42.006 42.059 0.176 0.000 0.919 294 L HN 0.570 nan 8.230 nan 0.000 0.443 295 G N -1.679 107.122 108.800 0.002 0.000 2.260 295 G HA2 -0.215 3.746 3.960 0.001 0.000 0.179 295 G HA3 -0.215 3.746 3.960 0.001 0.000 0.179 295 G C 0.108 174.949 174.900 -0.098 0.000 1.002 295 G CA -0.711 44.345 45.100 -0.073 0.000 0.677 295 G HN 0.064 nan 8.290 nan 0.000 0.486 296 F N 1.469 121.402 119.950 -0.028 0.000 2.608 296 F HA 0.468 4.995 4.527 0.001 0.000 0.380 296 F C 1.193 176.961 175.800 -0.055 0.000 1.083 296 F CA 0.418 58.394 58.000 -0.041 0.000 1.266 296 F CB 0.483 39.459 39.000 -0.040 0.000 1.076 296 F HN -0.032 nan 8.300 nan 0.000 0.574 297 I N 2.807 123.423 120.570 0.076 0.000 2.378 297 I HA 0.169 4.340 4.170 0.001 0.000 0.291 297 I C -0.022 176.023 176.117 -0.119 0.000 0.992 297 I CA -0.664 60.608 61.300 -0.047 0.000 1.154 297 I CB 1.745 39.660 38.000 -0.141 0.000 1.315 297 I HN 0.480 nan 8.210 nan 0.000 0.448 298 S N 4.478 120.117 115.700 -0.101 0.000 2.523 298 S HA 0.389 4.860 4.470 0.001 0.000 0.275 298 S C 0.954 175.426 174.600 -0.214 0.000 1.281 298 S CA -0.286 57.856 58.200 -0.097 0.000 1.050 298 S CB 1.330 64.525 63.200 -0.008 0.000 0.937 298 S HN 0.736 nan 8.310 nan 0.000 0.492 299 A N 4.096 126.819 122.820 -0.161 0.000 2.238 299 A HA 0.234 4.555 4.320 0.001 0.000 0.208 299 A C 1.115 178.852 177.584 0.256 0.000 1.177 299 A CA 0.486 52.505 52.037 -0.030 0.000 0.804 299 A CB -0.594 18.443 19.000 0.061 0.000 0.823 299 A HN 0.972 nan 8.150 nan 0.000 0.482 300 E N 0.043 120.335 120.200 0.153 0.000 3.148 300 E HA -0.249 4.102 4.350 0.001 0.000 0.342 300 E C 0.279 176.966 176.600 0.145 0.000 1.461 300 E CA 1.645 58.142 56.400 0.162 0.000 1.588 300 E CB -1.507 28.329 29.700 0.226 0.000 1.798 300 E HN 0.775 nan 8.360 nan 0.000 0.512 301 D N 1.674 122.175 120.400 0.168 0.000 2.339 301 D HA 0.040 4.681 4.640 0.001 0.000 0.217 301 D C 0.645 177.027 176.300 0.137 0.000 1.050 301 D CA -0.162 53.926 54.000 0.146 0.000 0.856 301 D CB 0.060 40.968 40.800 0.181 0.000 0.922 301 D HN -0.016 nan 8.370 nan 0.000 0.518 302 L N 3.359 124.679 121.223 0.161 0.000 2.462 302 L HA 0.075 4.415 4.340 0.001 0.000 0.272 302 L C 0.801 177.744 176.870 0.120 0.000 1.166 302 L CA -0.232 54.683 54.840 0.124 0.000 0.880 302 L CB 0.015 42.212 42.059 0.229 0.000 1.142 302 L HN 0.170 nan 8.230 nan 0.000 0.473 303 N N 5.976 124.723 118.700 0.078 0.000 2.288 303 N HA 0.165 4.905 4.740 0.001 0.000 0.237 303 N C -2.204 173.377 175.510 0.118 0.000 1.311 303 N CA -1.242 51.858 53.050 0.085 0.000 0.909 303 N CB -0.295 38.233 38.487 0.067 0.000 1.167 303 N HN 0.251 nan 8.380 nan 0.000 0.476 304 P HA -0.142 nan 4.420 nan 0.000 0.216 304 P C 1.347 178.746 177.300 0.165 0.000 1.153 304 P CA 1.614 64.796 63.100 0.137 0.000 0.844 304 P CB -0.009 31.766 31.700 0.125 0.000 0.787 305 Q N 0.636 120.530 119.800 0.158 0.000 2.119 305 Q HA -0.124 4.217 4.340 0.001 0.000 0.201 305 Q C 1.615 177.749 176.000 0.222 0.000 0.972 305 Q CA 1.587 57.500 55.803 0.184 0.000 0.847 305 Q CB -0.893 27.948 28.738 0.171 0.000 0.903 305 Q HN 0.274 nan 8.270 nan 0.000 0.433 306 K N 0.935 121.448 120.400 0.188 0.000 2.116 306 K HA 0.098 4.419 4.320 0.001 0.000 0.203 306 K C 2.297 179.073 176.600 0.293 0.000 1.052 306 K CA 0.897 57.312 56.287 0.214 0.000 0.952 306 K CB -0.139 32.362 32.500 0.002 0.000 0.729 306 K HN 0.266 nan 8.250 nan 0.000 0.446 307 A N 2.040 125.026 122.820 0.277 0.000 1.940 307 A HA -0.212 4.108 4.320 0.001 0.000 0.219 307 A C 2.132 179.950 177.584 0.390 0.000 1.176 307 A CA 1.514 53.798 52.037 0.412 0.000 0.631 307 A CB -0.524 18.709 19.000 0.387 0.000 0.814 307 A HN 0.250 nan 8.150 nan 0.000 0.446 308 R N -0.248 120.428 120.500 0.293 0.000 2.091 308 R HA -0.132 4.208 4.340 0.001 0.000 0.238 308 R C 1.882 178.331 176.300 0.249 0.000 1.136 308 R CA 1.954 58.208 56.100 0.256 0.000 0.959 308 R CB -0.507 29.925 30.300 0.221 0.000 0.856 308 R HN 0.305 nan 8.270 nan 0.000 0.437 309 V N 1.290 121.363 119.914 0.265 0.000 2.287 309 V HA -0.254 3.866 4.120 0.001 0.000 0.248 309 V C 2.280 178.365 176.094 -0.014 0.000 1.053 309 V CA 1.744 64.162 62.300 0.196 0.000 1.027 309 V CB -0.523 31.396 31.823 0.161 0.000 0.646 309 V HN 0.365 nan 8.190 nan 0.000 0.447 310 L N -0.776 120.417 121.223 -0.049 0.000 2.156 310 L HA 0.114 4.455 4.340 0.001 0.000 0.208 310 L C 1.191 177.991 176.870 -0.116 0.000 1.095 310 L CA 1.235 55.896 54.840 -0.298 0.000 0.770 310 L CB -0.374 41.408 42.059 -0.461 0.000 0.914 310 L HN 0.317 nan 8.230 nan 0.000 0.439 314 A N 0.445 123.247 122.820 -0.032 0.000 1.948 314 A HA -0.194 4.127 4.320 0.001 0.000 0.220 314 A C 1.890 179.662 177.584 0.313 0.000 1.177 314 A CA 1.912 54.156 52.037 0.345 0.000 0.636 314 A CB -0.420 18.856 19.000 0.461 0.000 0.815 314 A HN 0.266 nan 8.150 nan 0.000 0.449 315 L N 0.519 121.862 121.223 0.200 0.000 2.465 315 L HA -0.051 4.290 4.340 0.001 0.000 0.224 315 L C 2.612 179.570 176.870 0.148 0.000 1.145 315 L CA 2.182 57.123 54.840 0.168 0.000 0.834 315 L CB -1.040 41.101 42.059 0.136 0.000 0.944 315 L HN 0.687 nan 8.230 nan 0.000 0.451 316 T N -5.315 109.332 114.554 0.155 0.000 3.067 316 T HA -0.055 4.295 4.350 0.001 0.000 0.261 316 T C 1.737 176.522 174.700 0.142 0.000 1.110 316 T CA 0.611 62.792 62.100 0.135 0.000 1.113 316 T CB 0.071 69.017 68.868 0.131 0.000 0.917 316 T HN 0.262 nan 8.240 nan 0.000 0.499 317 K N 0.120 120.636 120.400 0.194 0.000 2.329 317 K HA 0.245 4.565 4.320 0.001 0.000 0.198 317 K C 0.865 177.564 176.600 0.165 0.000 1.085 317 K CA 0.504 56.899 56.287 0.179 0.000 0.961 317 K CB 0.754 33.397 32.500 0.238 0.000 0.971 317 K HN 0.353 nan 8.250 nan 0.000 0.502 318 T N -1.788 112.879 114.554 0.189 0.000 2.769 318 T HA 0.188 4.539 4.350 0.001 0.000 0.306 318 T C -0.989 173.787 174.700 0.126 0.000 1.400 318 T CA -0.556 61.625 62.100 0.135 0.000 1.007 318 T CB 1.861 70.797 68.868 0.114 0.000 1.392 318 T HN -0.143 nan 8.240 nan 0.000 0.500 319 S N 0.931 116.684 115.700 0.088 0.000 2.749 319 S HA 0.277 4.748 4.470 0.001 0.000 0.246 319 S C -0.532 174.103 174.600 0.060 0.000 1.023 319 S CA -0.329 57.920 58.200 0.081 0.000 1.012 319 S CB -0.089 63.153 63.200 0.069 0.000 0.942 319 S HN 0.680 nan 8.310 nan 0.000 0.531 320 D N 2.272 122.701 120.400 0.049 0.000 2.339 320 D HA 0.311 4.952 4.640 0.001 0.000 0.241 320 D C -1.658 174.656 176.300 0.025 0.000 1.183 320 D CA -2.084 51.931 54.000 0.025 0.000 0.859 320 D CB 1.669 42.474 40.800 0.007 0.000 1.067 320 D HN 0.066 nan 8.370 nan 0.000 0.484 321 P HA -0.155 nan 4.420 nan 0.000 0.216 321 P C 1.083 178.396 177.300 0.022 0.000 1.150 321 P CA 1.308 64.421 63.100 0.022 0.000 0.843 321 P CB 0.304 32.005 31.700 0.001 0.000 0.787 322 K N -0.380 120.024 120.400 0.008 0.000 2.097 322 K HA -0.127 4.193 4.320 0.001 0.000 0.206 322 K C 1.978 178.566 176.600 -0.020 0.000 1.049 322 K CA 1.339 57.627 56.287 0.003 0.000 0.933 322 K CB -0.092 32.408 32.500 -0.001 0.000 0.717 322 K HN 0.104 nan 8.250 nan 0.000 0.442 323 K N 0.257 120.622 120.400 -0.059 0.000 2.137 323 K HA 0.046 4.367 4.320 0.001 0.000 0.202 323 K C 2.001 178.435 176.600 -0.277 0.000 1.052 323 K CA 0.601 56.778 56.287 -0.184 0.000 0.961 323 K CB 0.070 32.442 32.500 -0.213 0.000 0.741 323 K HN 0.056 nan 8.250 nan 0.000 0.452 324 I N 1.407 121.943 120.570 -0.057 0.000 2.194 324 I HA -0.350 3.821 4.170 0.001 0.000 0.246 324 I C 2.626 178.930 176.117 0.312 0.000 1.093 324 I CA 1.280 62.692 61.300 0.187 0.000 1.355 324 I CB -0.226 37.927 38.000 0.255 0.000 1.046 324 I HN 0.185 nan 8.210 nan 0.000 0.413 325 Q N 1.337 121.245 119.800 0.180 0.000 2.096 325 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 325 Q C 1.918 178.060 176.000 0.236 0.000 0.982 325 Q CA 1.869 57.794 55.803 0.203 0.000 0.850 325 Q CB -0.157 28.638 28.738 0.094 0.000 0.901 325 Q HN 0.492 nan 8.270 nan 0.000 0.422 326 E N -1.202 119.066 120.200 0.115 0.000 2.077 326 E HA -0.198 4.153 4.350 0.001 0.000 0.193 326 E C 1.798 178.561 176.600 0.272 0.000 0.989 326 E CA 1.124 57.592 56.400 0.113 0.000 0.800 326 E CB -0.231 29.469 29.700 -0.000 0.000 0.746 326 E HN 0.414 nan 8.360 nan 0.000 0.452 327 Y N -0.153 120.331 120.300 0.307 0.000 2.151 327 Y HA -0.223 4.327 4.550 0.001 0.000 0.284 327 Y C 2.032 178.133 175.900 0.335 0.000 1.166 327 Y CA 0.892 59.240 58.100 0.413 0.000 1.163 327 Y CB -0.877 37.807 38.460 0.373 0.000 0.974 327 Y HN 0.081 nan 8.280 nan 0.000 0.511 328 F N -1.396 118.795 119.950 0.402 0.000 2.365 328 F HA -0.158 4.369 4.527 0.001 0.000 0.300 328 F C 1.849 177.781 175.800 0.219 0.000 1.090 328 F CA 0.594 58.768 58.000 0.290 0.000 1.408 328 F CB -0.233 38.897 39.000 0.217 0.000 1.060 328 F HN 0.002 nan 8.300 nan 0.000 0.534 329 L N -0.447 120.969 121.223 0.321 0.000 2.341 329 L HA -0.026 4.314 4.340 0.001 0.000 0.214 329 L C 2.068 178.998 176.870 0.100 0.000 1.115 329 L CA 1.400 56.355 54.840 0.191 0.000 0.820 329 L CB -0.704 41.439 42.059 0.140 0.000 0.944 329 L HN 0.023 nan 8.230 nan 0.000 0.452 330 K N -2.176 118.251 120.400 0.045 0.000 2.350 330 K HA 0.070 4.391 4.320 0.001 0.000 0.196 330 K C 0.073 176.422 176.600 -0.420 0.000 1.084 330 K CA 0.150 56.288 56.287 -0.248 0.000 0.967 330 K CB 0.344 32.578 32.500 -0.443 0.000 0.950 330 K HN 0.021 nan 8.250 nan 0.000 0.512 331 Y N 0.000 120.387 120.300 0.144 0.000 2.660 331 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 331 Y CA 0.000 58.180 58.100 0.133 0.000 1.940 331 Y CB 0.000 38.519 38.460 0.098 0.000 1.050 331 Y HN 0.000 nan 8.280 nan 0.000 0.758