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 3kcf_1_B DATA FIRST_RESID 171 DATA SEQUENCE ISEGTTLKDL IYDMTTSGSG SGLPLLVQRT IARTIVLQES IGKGRFGEVW DATA SEQUENCE RGKWRGEEVA VKIFSSREER SWFREAEIYQ TVMLRHENIL GFIAADNKDN DATA SEQUENCE GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE GMIKLALSTA SGLAHLHMEI DATA SEQUENCE XXXXGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIXXX DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG I 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 171 I HA 0.000 nan 4.170 nan 0.000 0.288 171 I C 0.000 176.186 176.117 0.115 0.000 1.063 171 I CA 0.000 61.376 61.300 0.127 0.000 1.566 171 I CB 0.000 38.133 38.000 0.222 0.000 1.214 172 S N 3.255 119.011 115.700 0.093 0.000 2.669 172 S HA 0.555 5.025 4.470 0.000 0.000 0.270 172 S C -0.074 174.562 174.600 0.061 0.000 1.225 172 S CA -0.693 57.546 58.200 0.065 0.000 0.991 172 S CB 1.303 64.531 63.200 0.047 0.000 0.987 172 S HN 0.490 nan 8.310 nan 0.000 0.552 173 E N 0.301 120.519 120.200 0.030 0.000 2.467 173 E HA 0.401 4.751 4.350 0.000 0.000 0.264 173 E C 1.440 178.049 176.600 0.014 0.000 1.020 173 E CA 1.343 57.747 56.400 0.007 0.000 0.945 173 E CB -0.416 29.282 29.700 -0.004 0.000 0.942 173 E HN 1.101 nan 8.360 nan 0.000 0.449 174 G N 2.194 110.992 108.800 -0.004 0.000 2.267 174 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 174 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 174 G C 0.560 175.483 174.900 0.038 0.000 0.998 174 G CA 0.484 45.588 45.100 0.005 0.000 0.620 174 G HN 0.584 nan 8.290 nan 0.000 0.529 175 T N 1.947 116.549 114.554 0.080 0.000 2.930 175 T HA 0.498 4.848 4.350 0.000 0.000 0.306 175 T C 0.781 175.622 174.700 0.235 0.000 1.045 175 T CA 0.998 63.191 62.100 0.154 0.000 1.134 175 T CB 1.305 70.299 68.868 0.211 0.000 0.961 175 T HN 1.094 nan 8.240 nan 0.000 0.545 176 T N 0.353 115.058 114.554 0.251 0.000 2.930 176 T HA 0.480 4.830 4.350 0.000 0.000 0.290 176 T C 1.065 175.967 174.700 0.337 0.000 1.052 176 T CA -1.024 61.275 62.100 0.331 0.000 1.017 176 T CB 1.156 70.123 68.868 0.164 0.000 1.137 176 T HN 0.210 nan 8.240 nan 0.000 0.511 177 L N 1.037 122.476 121.223 0.360 0.000 2.012 177 L HA 0.028 4.368 4.340 0.000 0.000 0.210 177 L C 2.369 179.276 176.870 0.062 0.000 1.073 177 L CA 2.024 56.925 54.840 0.101 0.000 0.748 177 L CB -1.108 41.029 42.059 0.131 0.000 0.891 177 L HN 0.735 nan 8.230 nan 0.000 0.431 178 K N 0.055 120.513 120.400 0.096 0.000 2.034 178 K HA -0.203 4.117 4.320 0.000 0.000 0.214 178 K C 1.991 178.652 176.600 0.102 0.000 1.051 178 K CA 1.798 58.136 56.287 0.085 0.000 0.931 178 K CB -0.850 31.692 32.500 0.069 0.000 0.715 178 K HN 0.404 nan 8.250 nan 0.000 0.446 179 D N 0.150 120.604 120.400 0.091 0.000 2.133 179 D HA -0.185 4.455 4.640 0.000 0.000 0.192 179 D C 1.916 178.286 176.300 0.118 0.000 1.001 179 D CA 1.271 55.326 54.000 0.092 0.000 0.844 179 D CB -0.039 40.812 40.800 0.084 0.000 0.944 179 D HN 0.130 nan 8.370 nan 0.000 0.447 180 L N 0.531 121.793 121.223 0.066 0.000 2.027 180 L HA -0.124 4.216 4.340 0.000 0.000 0.206 180 L C 2.708 179.600 176.870 0.038 0.000 1.074 180 L CA 0.594 55.448 54.840 0.023 0.000 0.745 180 L CB -0.376 41.633 42.059 -0.083 0.000 0.898 180 L HN 0.022 nan 8.230 nan 0.000 0.433 181 I N -0.852 119.739 120.570 0.035 0.000 2.151 181 I HA -0.398 3.772 4.170 0.000 0.000 0.243 181 I C 2.622 178.780 176.117 0.068 0.000 1.080 181 I CA 1.847 63.171 61.300 0.040 0.000 1.339 181 I CB -0.420 37.607 38.000 0.046 0.000 1.039 181 I HN 0.221 nan 8.210 nan 0.000 0.409 182 Y N 1.775 122.078 120.300 0.005 0.000 2.224 182 Y HA -0.301 4.249 4.550 0.000 0.000 0.289 182 Y C 2.167 178.072 175.900 0.009 0.000 1.146 182 Y CA 1.788 59.893 58.100 0.009 0.000 1.182 182 Y CB -0.179 38.288 38.460 0.013 0.000 0.983 182 Y HN 0.208 nan 8.280 nan 0.000 0.524 183 D N 0.107 120.590 120.400 0.138 0.000 2.097 183 D HA -0.208 4.432 4.640 0.000 0.000 0.197 183 D C 2.368 178.653 176.300 -0.024 0.000 0.984 183 D CA 2.024 56.065 54.000 0.068 0.000 0.826 183 D CB -0.554 40.307 40.800 0.100 0.000 0.973 183 D HN 0.610 nan 8.370 nan 0.000 0.460 184 M N -0.107 119.484 119.600 -0.015 0.000 2.108 184 M HA -0.122 4.358 4.480 0.000 0.000 0.261 184 M C 1.890 178.157 176.300 -0.055 0.000 1.066 184 M CA 1.443 56.731 55.300 -0.019 0.000 1.107 184 M CB -1.085 31.518 32.600 0.004 0.000 1.356 184 M HN -0.228 nan 8.290 nan 0.000 0.406 185 T N 1.617 116.113 114.554 -0.096 0.000 2.472 185 T HA -0.138 4.212 4.350 0.000 0.000 0.249 185 T C 1.684 176.279 174.700 -0.174 0.000 1.205 185 T CA 2.519 64.536 62.100 -0.138 0.000 1.268 185 T CB -0.915 67.833 68.868 -0.199 0.000 0.872 185 T HN 0.521 nan 8.240 nan 0.000 0.393 186 T N 1.355 115.717 114.554 -0.321 0.000 3.093 186 T HA -0.033 4.317 4.350 0.000 0.000 0.270 186 T C 1.588 176.208 174.700 -0.133 0.000 1.170 186 T CA 1.125 63.058 62.100 -0.279 0.000 1.072 186 T CB -0.226 68.346 68.868 -0.494 0.000 0.863 186 T HN 0.303 nan 8.240 nan 0.000 0.562 187 S N -0.760 114.882 115.700 -0.097 0.000 3.952 187 S HA 0.351 4.821 4.470 0.000 0.000 0.211 187 S C 2.319 176.902 174.600 -0.028 0.000 1.098 187 S CA 0.050 58.226 58.200 -0.041 0.000 0.954 187 S CB -0.861 62.331 63.200 -0.014 0.000 1.222 187 S HN 0.400 nan 8.310 nan 0.000 0.585 188 G N 2.138 110.924 108.800 -0.023 0.000 3.010 188 G HA2 -0.396 3.564 3.960 0.000 0.000 0.260 188 G HA3 -0.396 3.564 3.960 0.000 0.000 0.260 188 G C 0.581 175.474 174.900 -0.011 0.000 1.068 188 G CA 1.969 47.062 45.100 -0.012 0.000 0.731 188 G HN 1.164 nan 8.290 nan 0.000 0.663 189 S N -1.019 114.672 115.700 -0.015 0.000 3.587 189 S HA -0.052 4.418 4.470 0.000 0.000 0.337 189 S C 0.744 175.340 174.600 -0.008 0.000 1.119 189 S CA 1.502 59.695 58.200 -0.010 0.000 0.976 189 S CB -1.645 61.550 63.200 -0.008 0.000 0.922 189 S HN 1.962 nan 8.310 nan 0.000 0.503 190 G N 0.463 109.258 108.800 -0.008 0.000 2.753 190 G HA2 0.621 4.581 3.960 0.000 0.000 0.303 190 G HA3 0.621 4.581 3.960 0.000 0.000 0.303 190 G C 0.466 175.359 174.900 -0.012 0.000 1.242 190 G CA 0.252 45.345 45.100 -0.011 0.000 0.810 190 G HN 0.685 nan 8.290 nan 0.000 0.515 191 S N -1.490 114.191 115.700 -0.032 0.000 2.421 191 S HA 0.503 4.973 4.470 0.000 0.000 0.224 191 S C 1.155 175.731 174.600 -0.041 0.000 1.035 191 S CA 1.185 59.351 58.200 -0.056 0.000 0.953 191 S CB 0.172 63.299 63.200 -0.123 0.000 0.810 191 S HN 1.626 nan 8.310 nan 0.000 0.497 192 G N 0.328 109.120 108.800 -0.013 0.000 2.753 192 G HA2 0.618 4.579 3.960 0.000 0.000 0.303 192 G HA3 0.618 4.579 3.960 0.000 0.000 0.303 192 G C -1.466 173.471 174.900 0.062 0.000 1.242 192 G CA -1.038 44.106 45.100 0.073 0.000 0.810 192 G HN 0.249 nan 8.290 nan 0.000 0.515 193 L N 0.468 121.744 121.223 0.088 0.000 2.416 193 L HA 0.485 4.825 4.340 0.000 0.000 0.263 193 L C -2.195 174.702 176.870 0.045 0.000 1.065 193 L CA -1.864 53.002 54.840 0.044 0.000 0.798 193 L CB 1.335 43.404 42.059 0.018 0.000 1.267 193 L HN 0.186 nan 8.230 nan 0.000 0.467 194 P HA 0.024 nan 4.420 nan 0.000 0.264 194 P C 0.362 177.684 177.300 0.036 0.000 1.193 194 P CA -0.268 62.849 63.100 0.028 0.000 0.763 194 P CB 0.440 32.153 31.700 0.021 0.000 0.810 195 L N 3.547 124.796 121.223 0.044 0.000 2.103 195 L HA -0.233 4.107 4.340 0.000 0.000 0.215 195 L C 2.095 178.991 176.870 0.043 0.000 1.080 195 L CA 1.769 56.643 54.840 0.056 0.000 0.764 195 L CB -1.457 40.635 42.059 0.056 0.000 0.890 195 L HN 0.423 nan 8.230 nan 0.000 0.435 196 L N -1.240 120.003 121.223 0.032 0.000 2.017 196 L HA -0.175 4.165 4.340 0.000 0.000 0.208 196 L C 2.445 179.327 176.870 0.020 0.000 1.073 196 L CA 1.444 56.299 54.840 0.025 0.000 0.745 196 L CB -0.432 41.641 42.059 0.023 0.000 0.894 196 L HN 0.022 nan 8.230 nan 0.000 0.432 197 V N -0.627 119.295 119.914 0.014 0.000 2.343 197 V HA -0.346 3.774 4.120 0.000 0.000 0.247 197 V C 2.523 178.599 176.094 -0.029 0.000 1.051 197 V CA 1.935 64.232 62.300 -0.005 0.000 1.036 197 V CB -0.607 31.205 31.823 -0.018 0.000 0.654 197 V HN 0.553 nan 8.190 nan 0.000 0.451 198 Q N -0.318 119.476 119.800 -0.010 0.000 2.002 198 Q HA -0.299 4.041 4.340 0.000 0.000 0.204 198 Q C 2.445 178.442 176.000 -0.006 0.000 0.988 198 Q CA 2.299 58.093 55.803 -0.015 0.000 0.843 198 Q CB -0.328 28.441 28.738 0.051 0.000 0.908 198 Q HN 0.566 nan 8.270 nan 0.000 0.420 199 R N 0.236 120.746 120.500 0.016 0.000 2.103 199 R HA -0.150 4.190 4.340 0.000 0.000 0.242 199 R C 2.113 178.416 176.300 0.005 0.000 1.142 199 R CA 2.138 58.242 56.100 0.006 0.000 0.960 199 R CB -0.487 29.818 30.300 0.008 0.000 0.858 199 R HN 0.149 nan 8.270 nan 0.000 0.439 200 T N 1.415 115.983 114.554 0.022 0.000 2.788 200 T HA -0.083 4.267 4.350 0.000 0.000 0.268 200 T C 1.686 176.455 174.700 0.115 0.000 1.044 200 T CA 1.320 63.459 62.100 0.064 0.000 1.139 200 T CB -0.098 68.821 68.868 0.085 0.000 0.867 200 T HN 0.110 nan 8.240 nan 0.000 0.454 201 I N 1.774 122.357 120.570 0.022 0.000 2.113 201 I HA -0.107 4.063 4.170 0.000 0.000 0.238 201 I C 2.981 179.157 176.117 0.098 0.000 1.070 201 I CA 1.271 62.535 61.300 -0.058 0.000 1.332 201 I CB -1.796 35.993 38.000 -0.352 0.000 1.044 201 I HN 0.184 nan 8.210 nan 0.000 0.402 202 A N 1.346 124.196 122.820 0.051 0.000 1.869 202 A HA -0.240 4.080 4.320 0.000 0.000 0.218 202 A C 2.314 179.913 177.584 0.026 0.000 1.203 202 A CA 1.910 54.006 52.037 0.099 0.000 0.638 202 A CB -0.868 18.146 19.000 0.023 0.000 0.831 202 A HN 0.426 nan 8.150 nan 0.000 0.450 203 R N -1.254 119.215 120.500 -0.053 0.000 2.346 203 R HA 0.029 4.369 4.340 0.000 0.000 0.199 203 R C 0.853 177.167 176.300 0.022 0.000 1.015 203 R CA 1.034 57.080 56.100 -0.091 0.000 1.058 203 R CB -0.292 29.948 30.300 -0.102 0.000 0.921 203 R HN 0.444 nan 8.270 nan 0.000 0.475 204 T N -0.142 114.494 114.554 0.138 0.000 3.058 204 T HA 0.311 4.661 4.350 0.000 0.000 0.278 204 T C 0.349 175.174 174.700 0.208 0.000 0.974 204 T CA -0.299 61.899 62.100 0.164 0.000 0.893 204 T CB 0.339 69.337 68.868 0.217 0.000 1.138 204 T HN -0.016 nan 8.240 nan 0.000 0.529 205 I N 1.787 122.535 120.570 0.295 0.000 2.638 205 I HA 0.243 4.413 4.170 0.000 0.000 0.286 205 I C -0.251 175.972 176.117 0.178 0.000 1.088 205 I CA -0.383 61.097 61.300 0.299 0.000 1.397 205 I CB 1.437 39.647 38.000 0.349 0.000 1.414 205 I HN -0.150 nan 8.210 nan 0.000 0.566 206 V N 7.123 127.102 119.914 0.109 0.000 2.313 206 V HA 0.272 4.392 4.120 0.000 0.000 0.278 206 V C 0.217 176.346 176.094 0.059 0.000 1.017 206 V CA -0.679 61.660 62.300 0.064 0.000 0.823 206 V CB 1.026 32.860 31.823 0.019 0.000 1.010 206 V HN 0.442 nan 8.190 nan 0.000 0.443 207 L N 4.423 125.674 121.223 0.046 0.000 2.490 207 L HA 0.110 4.450 4.340 0.000 0.000 0.274 207 L C 1.319 178.250 176.870 0.102 0.000 1.201 207 L CA 0.074 54.933 54.840 0.030 0.000 0.869 207 L CB 0.520 42.497 42.059 -0.136 0.000 1.123 207 L HN 0.673 nan 8.230 nan 0.000 0.484 208 Q N 2.165 122.059 119.800 0.156 0.000 2.141 208 Q HA 0.092 4.432 4.340 0.000 0.000 0.194 208 Q C -0.293 175.836 176.000 0.215 0.000 0.975 208 Q CA 0.857 56.737 55.803 0.130 0.000 0.834 208 Q CB 0.376 29.148 28.738 0.057 0.000 0.916 208 Q HN 0.800 nan 8.270 nan 0.000 0.484 209 E N -1.730 118.643 120.200 0.287 0.000 2.393 209 E HA 0.242 4.592 4.350 0.000 0.000 0.282 209 E C -1.106 175.350 176.600 -0.240 0.000 1.096 209 E CA -0.353 56.142 56.400 0.159 0.000 0.866 209 E CB 0.326 30.041 29.700 0.025 0.000 1.232 209 E HN -0.009 nan 8.360 nan 0.000 0.431 210 S N 0.897 115.948 115.700 -1.080 0.000 2.558 210 S HA 0.276 4.746 4.470 0.000 0.000 0.287 210 S C 0.847 175.107 174.600 -0.567 0.000 1.321 210 S CA 0.289 57.654 58.200 -1.391 0.000 1.048 210 S CB -0.105 62.284 63.200 -1.351 0.000 0.844 210 S HN 0.985 nan 8.310 nan 0.000 0.512 211 I N 0.681 120.992 120.570 -0.431 0.000 3.820 211 I HA 0.621 4.791 4.170 0.000 0.000 0.323 211 I C 0.199 176.232 176.117 -0.141 0.000 1.482 211 I CA -0.405 60.782 61.300 -0.189 0.000 1.048 211 I CB 0.236 38.205 38.000 -0.052 0.000 1.436 211 I HN 0.809 nan 8.210 nan 0.000 0.575 212 G N 1.996 110.679 108.800 -0.194 0.000 2.196 212 G HA2 0.050 4.010 3.960 0.000 0.000 0.215 212 G HA3 0.050 4.010 3.960 0.000 0.000 0.215 212 G C -1.600 173.225 174.900 -0.125 0.000 1.640 212 G CA -0.947 44.079 45.100 -0.123 0.000 0.946 212 G HN 0.223 nan 8.290 nan 0.000 0.710 213 K N 2.105 122.443 120.400 -0.104 0.000 2.357 213 K HA 0.573 4.893 4.320 0.000 0.000 0.251 213 K C 1.115 177.668 176.600 -0.078 0.000 1.069 213 K CA 0.031 56.267 56.287 -0.084 0.000 0.994 213 K CB 0.407 32.864 32.500 -0.070 0.000 1.411 213 K HN 0.716 nan 8.250 nan 0.000 0.450 214 G N 2.174 110.926 108.800 -0.080 0.000 2.504 214 G HA2 -0.012 3.948 3.960 0.000 0.000 0.257 214 G HA3 -0.012 3.948 3.960 0.000 0.000 0.257 214 G C 0.790 175.610 174.900 -0.133 0.000 1.451 214 G CA -0.432 44.614 45.100 -0.090 0.000 1.059 214 G HN 0.752 nan 8.290 nan 0.000 0.550 215 R N -1.035 119.354 120.500 -0.185 0.000 2.112 215 R HA -0.116 4.225 4.340 0.000 0.000 0.242 215 R C -0.072 175.866 176.300 -0.602 0.000 1.137 215 R CA 1.197 57.044 56.100 -0.421 0.000 0.944 215 R CB -0.558 29.456 30.300 -0.476 0.000 0.857 215 R HN 0.267 nan 8.270 nan 0.000 0.435 216 F N 0.688 120.637 119.950 -0.001 0.000 2.518 216 F HA 0.523 5.050 4.527 0.000 0.000 0.323 216 F C 0.692 176.351 175.800 -0.236 0.000 1.129 216 F CA -0.118 57.878 58.000 -0.006 0.000 0.920 216 F CB 2.311 41.410 39.000 0.165 0.000 1.160 216 F HN 0.502 nan 8.300 nan 0.000 0.440 217 G N 2.239 111.032 108.800 -0.012 0.000 2.901 217 G HA2 -0.222 3.738 3.960 0.000 0.000 0.654 217 G HA3 -0.222 3.738 3.960 0.000 0.000 0.654 217 G C -0.883 173.948 174.900 -0.116 0.000 1.550 217 G CA -0.714 44.290 45.100 -0.160 0.000 0.978 217 G HN 0.785 nan 8.290 nan 0.000 0.566 218 E N -1.351 118.840 120.200 -0.016 0.000 2.242 218 E HA 0.547 4.897 4.350 0.000 0.000 0.275 218 E C -0.022 176.619 176.600 0.068 0.000 1.002 218 E CA -0.821 55.596 56.400 0.029 0.000 0.841 218 E CB 1.497 31.292 29.700 0.159 0.000 1.109 218 E HN 0.437 nan 8.360 nan 0.000 0.394 219 V N 3.826 123.728 119.914 -0.021 0.000 2.435 219 V HA 0.332 4.452 4.120 0.000 0.000 0.290 219 V C -0.984 175.099 176.094 -0.019 0.000 1.030 219 V CA -0.475 61.847 62.300 0.037 0.000 0.881 219 V CB 0.696 32.520 31.823 0.003 0.000 0.983 219 V HN 0.624 nan 8.190 nan 0.000 0.445 220 W N 3.184 124.431 121.300 -0.088 0.000 2.864 220 W HA 0.682 5.342 4.660 -0.000 0.000 0.343 220 W C 0.062 176.566 176.519 -0.026 0.000 1.109 220 W CA -0.864 56.436 57.345 -0.074 0.000 1.192 220 W CB 1.421 30.789 29.460 -0.153 0.000 1.426 220 W HN 0.408 nan 8.180 nan 0.000 0.529 221 R N 1.401 122.039 120.500 0.231 0.000 2.349 221 R HA 0.778 5.118 4.340 0.000 0.000 0.299 221 R C -0.033 176.317 176.300 0.083 0.000 1.027 221 R CA -0.175 56.000 56.100 0.124 0.000 0.958 221 R CB 0.691 31.017 30.300 0.044 0.000 1.047 221 R HN 0.718 nan 8.270 nan 0.000 0.468 222 G N 2.343 111.141 108.800 -0.002 0.000 2.708 222 G HA2 0.415 4.375 3.960 0.000 0.000 0.289 222 G HA3 0.415 4.375 3.960 0.000 0.000 0.289 222 G C -1.593 173.296 174.900 -0.018 0.000 1.416 222 G CA -0.782 44.328 45.100 0.016 0.000 0.829 222 G HN 0.477 nan 8.290 nan 0.000 0.480 223 K N -0.549 119.866 120.400 0.025 0.000 2.378 223 K HA 0.370 4.690 4.320 0.000 0.000 0.252 223 K C -1.936 174.737 176.600 0.122 0.000 0.931 223 K CA -0.629 55.679 56.287 0.036 0.000 0.794 223 K CB 3.089 35.579 32.500 -0.017 0.000 1.181 223 K HN 0.470 nan 8.250 nan 0.000 0.425 224 W N 3.991 125.279 121.300 -0.020 0.000 2.336 224 W HA 0.278 4.938 4.660 0.000 0.000 0.315 224 W C -0.262 176.252 176.519 -0.009 0.000 1.016 224 W CA -0.408 56.935 57.345 -0.004 0.000 1.318 224 W CB 0.629 30.090 29.460 0.002 0.000 1.247 224 W HN 0.680 nan 8.180 nan 0.000 0.414 225 R N 4.666 124.802 120.500 -0.606 0.000 3.333 225 R HA -0.235 4.105 4.340 0.000 0.000 0.256 225 R C 1.119 177.280 176.300 -0.232 0.000 1.010 225 R CA 1.255 57.018 56.100 -0.561 0.000 0.680 225 R CB -1.559 28.178 30.300 -0.939 0.000 1.102 225 R HN 1.256 nan 8.270 nan 0.000 0.440 226 G N -0.682 108.038 108.800 -0.133 0.000 2.383 226 G HA2 -0.360 3.600 3.960 0.000 0.000 0.229 226 G HA3 -0.360 3.600 3.960 0.000 0.000 0.229 226 G C 0.066 174.954 174.900 -0.020 0.000 1.089 226 G CA 0.421 45.481 45.100 -0.067 0.000 0.640 226 G HN 0.482 nan 8.290 nan 0.000 0.510 227 E N 1.885 122.105 120.200 0.033 0.000 2.373 227 E HA 0.448 4.798 4.350 0.000 0.000 0.267 227 E C 0.243 176.865 176.600 0.037 0.000 1.032 227 E CA -0.097 56.340 56.400 0.061 0.000 0.889 227 E CB 0.710 30.494 29.700 0.139 0.000 0.984 227 E HN 0.562 nan 8.360 nan 0.000 0.425 228 E N 1.169 121.347 120.200 -0.036 0.000 2.366 228 E HA 0.301 4.651 4.350 0.000 0.000 0.266 228 E C -0.780 175.781 176.600 -0.066 0.000 1.051 228 E CA -0.189 56.115 56.400 -0.160 0.000 0.884 228 E CB 1.433 30.892 29.700 -0.402 0.000 1.006 228 E HN 0.062 nan 8.360 nan 0.000 0.417 229 V N 0.822 120.688 119.914 -0.080 0.000 3.178 229 V HA 0.557 4.677 4.120 0.000 0.000 0.302 229 V C -1.429 174.720 176.094 0.092 0.000 1.262 229 V CA -0.647 61.676 62.300 0.038 0.000 1.030 229 V CB 2.266 34.119 31.823 0.050 0.000 1.074 229 V HN 0.775 nan 8.190 nan 0.000 0.438 230 A N 3.038 125.940 122.820 0.136 0.000 2.317 230 A HA 0.873 5.193 4.320 0.000 0.000 0.327 230 A C -1.173 176.450 177.584 0.065 0.000 1.178 230 A CA -0.471 51.664 52.037 0.164 0.000 0.817 230 A CB 1.497 20.601 19.000 0.173 0.000 1.189 230 A HN 0.869 nan 8.150 nan 0.000 0.489 231 V N 2.632 122.576 119.914 0.050 0.000 2.483 231 V HA 0.394 4.514 4.120 0.000 0.000 0.297 231 V C -0.077 175.994 176.094 -0.039 0.000 1.027 231 V CA -0.657 61.606 62.300 -0.061 0.000 0.855 231 V CB 1.557 33.211 31.823 -0.281 0.000 0.995 231 V HN 0.922 nan 8.190 nan 0.000 0.424 232 K N 6.485 126.888 120.400 0.006 0.000 2.263 232 K HA 0.611 4.931 4.320 0.000 0.000 0.272 232 K C -0.505 176.097 176.600 0.003 0.000 1.033 232 K CA -0.529 55.770 56.287 0.018 0.000 0.884 232 K CB 0.912 33.452 32.500 0.066 0.000 1.107 232 K HN 0.819 nan 8.250 nan 0.000 0.460 233 I N 2.103 122.613 120.570 -0.100 0.000 2.355 233 I HA 0.398 4.568 4.170 0.000 0.000 0.288 233 I C -1.073 175.114 176.117 0.117 0.000 0.999 233 I CA -0.877 60.401 61.300 -0.038 0.000 1.163 233 I CB 0.470 38.219 38.000 -0.418 0.000 1.316 233 I HN 0.314 nan 8.210 nan 0.000 0.454 234 F N 3.937 123.992 119.950 0.176 0.000 2.382 234 F HA 0.388 4.915 4.527 0.000 0.000 0.331 234 F C 1.712 177.591 175.800 0.132 0.000 1.121 234 F CA -0.269 57.841 58.000 0.184 0.000 1.183 234 F CB 1.277 40.406 39.000 0.215 0.000 1.207 234 F HN 0.712 nan 8.300 nan 0.000 0.555 235 S N 0.641 116.518 115.700 0.294 0.000 2.121 235 S HA 0.042 4.512 4.470 0.000 0.000 0.153 235 S C 1.120 175.798 174.600 0.130 0.000 1.392 235 S CA 0.686 58.990 58.200 0.174 0.000 2.333 235 S CB -0.499 62.774 63.200 0.122 0.000 0.305 235 S HN 0.525 nan 8.310 nan 0.000 0.351 236 S N -0.103 115.636 115.700 0.066 0.000 2.727 236 S HA 0.253 4.723 4.470 0.000 0.000 0.249 236 S C 1.819 176.439 174.600 0.034 0.000 1.079 236 S CA -0.073 58.135 58.200 0.013 0.000 0.912 236 S CB -0.169 62.995 63.200 -0.061 0.000 0.861 236 S HN 0.604 nan 8.310 nan 0.000 0.484 237 R N 2.286 122.819 120.500 0.056 0.000 2.115 237 R HA -0.019 4.321 4.340 0.000 0.000 0.230 237 R C 0.695 177.063 176.300 0.113 0.000 1.111 237 R CA 1.523 57.665 56.100 0.070 0.000 0.976 237 R CB -0.182 30.163 30.300 0.075 0.000 0.870 237 R HN 0.403 nan 8.270 nan 0.000 0.445 238 E N 1.313 121.627 120.200 0.190 0.000 2.416 238 E HA -0.098 4.252 4.350 0.000 0.000 0.189 238 E C 1.071 177.765 176.600 0.155 0.000 1.091 238 E CA 0.455 56.991 56.400 0.227 0.000 0.889 238 E CB 0.111 30.109 29.700 0.498 0.000 1.015 238 E HN 0.635 nan 8.360 nan 0.000 0.479 239 E N 1.854 122.118 120.200 0.107 0.000 2.171 239 E HA -0.319 4.031 4.350 0.000 0.000 0.197 239 E C 2.083 178.778 176.600 0.157 0.000 0.997 239 E CA 0.973 57.443 56.400 0.117 0.000 0.810 239 E CB -0.214 29.528 29.700 0.070 0.000 0.738 239 E HN 0.225 nan 8.360 nan 0.000 0.467 240 R N 0.767 121.302 120.500 0.058 0.000 2.115 240 R HA -0.062 4.278 4.340 0.000 0.000 0.226 240 R C 2.126 178.417 176.300 -0.014 0.000 1.100 240 R CA 1.507 57.635 56.100 0.046 0.000 0.980 240 R CB 0.001 30.297 30.300 -0.006 0.000 0.875 240 R HN 0.161 nan 8.270 nan 0.000 0.445 241 S N 0.186 115.792 115.700 -0.156 0.000 2.355 241 S HA -0.170 4.300 4.470 0.000 0.000 0.222 241 S C 1.202 175.723 174.600 -0.132 0.000 1.031 241 S CA 1.159 59.235 58.200 -0.205 0.000 0.993 241 S CB -0.538 62.399 63.200 -0.437 0.000 0.859 241 S HN 0.555 nan 8.310 nan 0.000 0.453 242 W N 2.064 123.013 121.300 -0.585 0.000 2.317 242 W HA -0.238 4.422 4.660 0.000 0.000 0.318 242 W C 1.902 178.236 176.519 -0.309 0.000 1.227 242 W CA 1.391 58.152 57.345 -0.975 0.000 1.269 242 W CB -0.846 27.995 29.460 -1.032 0.000 1.155 242 W HN 0.253 nan 8.180 nan 0.000 0.484 243 F N 1.503 121.238 119.950 -0.358 0.000 2.095 243 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 243 F C 2.538 178.111 175.800 -0.377 0.000 1.104 243 F CA 2.573 60.288 58.000 -0.475 0.000 1.232 243 F CB -0.736 38.178 39.000 -0.145 0.000 0.987 243 F HN -0.218 nan 8.300 nan 0.000 0.475 244 R N 0.129 120.468 120.500 -0.269 0.000 2.070 244 R HA -0.211 4.129 4.340 0.000 0.000 0.232 244 R C 2.287 178.391 176.300 -0.327 0.000 1.138 244 R CA 1.922 57.852 56.100 -0.283 0.000 0.936 244 R CB -0.875 29.362 30.300 -0.104 0.000 0.839 244 R HN 0.400 nan 8.270 nan 0.000 0.429 245 E N 0.250 120.326 120.200 -0.207 0.000 2.085 245 E HA -0.215 4.135 4.350 0.000 0.000 0.194 245 E C 1.940 178.495 176.600 -0.075 0.000 0.994 245 E CA 1.339 57.703 56.400 -0.060 0.000 0.801 245 E CB -0.037 29.755 29.700 0.154 0.000 0.743 245 E HN 0.373 nan 8.360 nan 0.000 0.453 246 A N 1.092 123.695 122.820 -0.361 0.000 1.865 246 A HA -0.289 4.031 4.320 0.000 0.000 0.217 246 A C 2.089 179.384 177.584 -0.482 0.000 1.191 246 A CA 1.926 53.703 52.037 -0.434 0.000 0.623 246 A CB -0.741 17.691 19.000 -0.947 0.000 0.826 246 A HN 0.447 nan 8.150 nan 0.000 0.444 247 E N -0.264 119.492 120.200 -0.741 0.000 2.038 247 E HA -0.188 4.162 4.350 0.000 0.000 0.195 247 E C 1.944 178.304 176.600 -0.400 0.000 1.000 247 E CA 1.461 57.464 56.400 -0.661 0.000 0.803 247 E CB -0.265 28.867 29.700 -0.946 0.000 0.750 247 E HN 0.638 nan 8.360 nan 0.000 0.448 248 I N 0.029 120.392 120.570 -0.345 0.000 2.163 248 I HA -0.297 3.873 4.170 0.000 0.000 0.243 248 I C 2.102 178.066 176.117 -0.254 0.000 1.085 248 I CA 1.302 62.440 61.300 -0.271 0.000 1.347 248 I CB -0.407 37.431 38.000 -0.270 0.000 1.044 248 I HN 0.248 nan 8.210 nan 0.000 0.408 249 Y N 1.092 121.222 120.300 -0.282 0.000 2.298 249 Y HA -0.225 4.325 4.550 0.000 0.000 0.287 249 Y C 1.697 177.294 175.900 -0.505 0.000 1.164 249 Y CA 0.941 58.839 58.100 -0.337 0.000 1.229 249 Y CB -0.056 38.185 38.460 -0.364 0.000 0.977 249 Y HN 0.297 nan 8.280 nan 0.000 0.538 250 Q N 0.545 120.123 119.800 -0.370 0.000 2.620 250 Q HA 0.110 4.450 4.340 0.000 0.000 0.333 250 Q C -0.281 175.593 176.000 -0.209 0.000 1.017 250 Q CA 0.158 55.742 55.803 -0.363 0.000 0.962 250 Q CB -0.066 28.448 28.738 -0.373 0.000 1.297 250 Q HN 0.152 nan 8.270 nan 0.000 0.419 251 T N 0.006 114.465 114.554 -0.158 0.000 2.837 251 T HA 0.114 4.464 4.350 0.000 0.000 0.285 251 T C 1.772 176.434 174.700 -0.063 0.000 0.984 251 T CA -0.496 61.540 62.100 -0.106 0.000 1.049 251 T CB 2.066 70.876 68.868 -0.096 0.000 0.947 251 T HN 0.016 nan 8.240 nan 0.000 0.472 252 V N 2.932 122.816 119.914 -0.051 0.000 2.265 252 V HA -0.269 3.851 4.120 0.000 0.000 0.259 252 V C 1.532 177.629 176.094 0.005 0.000 1.084 252 V CA 2.066 64.351 62.300 -0.026 0.000 1.076 252 V CB -0.450 31.360 31.823 -0.023 0.000 0.680 252 V HN 0.869 nan 8.190 nan 0.000 0.452 253 M N -1.460 118.156 119.600 0.027 0.000 3.004 253 M HA 0.238 4.718 4.480 0.000 0.000 0.365 253 M C 0.633 177.044 176.300 0.185 0.000 1.317 253 M CA -0.192 55.164 55.300 0.092 0.000 0.821 253 M CB 1.209 33.871 32.600 0.103 0.000 1.387 253 M HN 0.202 nan 8.290 nan 0.000 0.501 254 L N 0.370 121.669 121.223 0.127 0.000 2.162 254 L HA 0.190 4.530 4.340 0.000 0.000 0.205 254 L C 1.222 178.214 176.870 0.203 0.000 1.086 254 L CA 1.363 56.307 54.840 0.173 0.000 0.778 254 L CB -0.098 41.998 42.059 0.061 0.000 0.928 254 L HN 0.325 nan 8.230 nan 0.000 0.446 255 R N 0.070 120.660 120.500 0.150 0.000 2.501 255 R HA -0.039 4.301 4.340 0.000 0.000 0.319 255 R C -0.945 175.406 176.300 0.085 0.000 0.913 255 R CA 0.621 56.799 56.100 0.129 0.000 1.104 255 R CB -0.446 29.905 30.300 0.086 0.000 0.901 255 R HN 0.468 nan 8.270 nan 0.000 0.407 256 H N 1.135 120.164 119.070 -0.068 0.000 3.029 256 H HA 0.055 4.611 4.556 0.000 0.000 0.358 256 H C 0.310 175.580 175.328 -0.097 0.000 1.129 256 H CA -0.408 55.513 56.048 -0.212 0.000 1.230 256 H CB 1.444 30.878 29.762 -0.547 0.000 1.827 256 H HN 0.737 nan 8.280 nan 0.000 0.530 257 E N 2.802 122.612 120.200 -0.651 0.000 2.197 257 E HA -0.303 4.047 4.350 0.000 0.000 0.205 257 E C -0.059 176.412 176.600 -0.215 0.000 1.029 257 E CA 1.702 57.853 56.400 -0.415 0.000 0.828 257 E CB 0.052 29.474 29.700 -0.463 0.000 0.737 257 E HN 0.606 nan 8.360 nan 0.000 0.464 258 N N 0.107 118.748 118.700 -0.099 0.000 2.320 258 N HA 0.209 4.949 4.740 0.000 0.000 0.237 258 N C -0.577 175.047 175.510 0.190 0.000 1.129 258 N CA 0.222 53.344 53.050 0.121 0.000 0.854 258 N CB 0.812 39.413 38.487 0.190 0.000 1.083 258 N HN 0.161 nan 8.380 nan 0.000 0.504 259 I N 1.126 121.811 120.570 0.192 0.000 2.499 259 I HA 0.157 4.327 4.170 0.000 0.000 0.288 259 I C -0.295 175.958 176.117 0.227 0.000 1.048 259 I CA -1.126 60.297 61.300 0.205 0.000 1.062 259 I CB 2.616 40.754 38.000 0.230 0.000 1.238 259 I HN -0.159 nan 8.210 nan 0.000 0.426 260 L N 5.926 127.305 121.223 0.260 0.000 2.706 260 L HA 0.060 4.400 4.340 0.000 0.000 0.282 260 L C 0.817 177.872 176.870 0.307 0.000 1.219 260 L CA 0.640 55.654 54.840 0.290 0.000 0.935 260 L CB 0.029 42.277 42.059 0.316 0.000 1.204 260 L HN 0.717 nan 8.230 nan 0.000 0.491 261 G N 5.480 114.411 108.800 0.218 0.000 2.354 261 G HA2 0.125 4.085 3.960 0.000 0.000 0.266 261 G HA3 0.125 4.085 3.960 0.000 0.000 0.266 261 G C -0.503 174.426 174.900 0.047 0.000 1.242 261 G CA -0.504 44.689 45.100 0.154 0.000 0.923 261 G HN 0.676 nan 8.290 nan 0.000 0.476 262 F N 3.273 123.132 119.950 -0.152 0.000 2.443 262 F HA 0.466 4.993 4.527 0.000 0.000 0.353 262 F C 0.874 176.578 175.800 -0.160 0.000 1.101 262 F CA -0.488 57.310 58.000 -0.335 0.000 1.226 262 F CB 0.770 39.531 39.000 -0.398 0.000 1.140 262 F HN 0.325 nan 8.300 nan 0.000 0.557 263 I N 3.330 123.418 120.570 -0.802 0.000 3.518 263 I HA 0.407 4.577 4.170 0.000 0.000 0.260 263 I C 0.340 176.034 176.117 -0.705 0.000 1.148 263 I CA 0.127 61.121 61.300 -0.510 0.000 1.440 263 I CB 0.293 38.087 38.000 -0.344 0.000 1.485 263 I HN 0.663 nan 8.210 nan 0.000 0.456 264 A N 0.466 122.694 122.820 -0.987 0.000 2.599 264 A HA 0.875 5.195 4.320 0.000 0.000 0.290 264 A C -1.737 175.635 177.584 -0.354 0.000 1.101 264 A CA -0.180 51.534 52.037 -0.538 0.000 0.674 264 A CB 1.356 20.238 19.000 -0.197 0.000 1.277 264 A HN 0.164 nan 8.150 nan 0.000 0.419 265 A N 0.326 123.195 122.820 0.081 0.000 2.449 265 A HA 0.849 5.169 4.320 0.000 0.000 0.302 265 A C -1.341 176.446 177.584 0.339 0.000 1.048 265 A CA -0.139 52.082 52.037 0.306 0.000 0.708 265 A CB 1.768 20.976 19.000 0.347 0.000 1.274 265 A HN 1.144 nan 8.150 nan 0.000 0.410 266 D N 0.018 120.673 120.400 0.424 0.000 2.623 266 D HA 0.467 5.107 4.640 0.000 0.000 0.241 266 D C -1.606 174.716 176.300 0.036 0.000 1.241 266 D CA -0.249 53.874 54.000 0.204 0.000 0.788 266 D CB 1.400 42.214 40.800 0.024 0.000 1.413 266 D HN 0.642 nan 8.370 nan 0.000 0.429 267 N N 1.081 119.719 118.700 -0.104 0.000 2.229 267 N HA 0.407 5.147 4.740 0.000 0.000 0.298 267 N C -0.413 174.963 175.510 -0.223 0.000 1.114 267 N CA -0.664 52.218 53.050 -0.279 0.000 0.776 267 N CB 2.612 40.906 38.487 -0.322 0.000 1.501 267 N HN 0.376 nan 8.380 nan 0.000 0.474 268 K N -0.248 120.007 120.400 -0.241 0.000 2.424 268 K HA 0.146 4.466 4.320 0.000 0.000 0.200 268 K C -0.052 176.479 176.600 -0.116 0.000 1.279 268 K CA -0.032 56.138 56.287 -0.196 0.000 0.918 268 K CB 0.473 32.808 32.500 -0.274 0.000 1.287 268 K HN 0.507 nan 8.250 nan 0.000 0.502 269 D N 0.806 121.158 120.400 -0.080 0.000 2.384 269 D HA 0.195 4.835 4.640 0.000 0.000 0.257 269 D C -0.525 175.766 176.300 -0.015 0.000 1.226 269 D CA -0.018 53.968 54.000 -0.022 0.000 1.129 269 D CB 0.755 41.586 40.800 0.052 0.000 1.197 269 D HN 0.117 nan 8.370 nan 0.000 0.571 270 N N -1.728 116.989 118.700 0.028 0.000 3.046 270 N HA 0.359 5.099 4.740 0.000 0.000 0.243 270 N C 0.442 175.986 175.510 0.056 0.000 1.452 270 N CA -0.157 52.904 53.050 0.019 0.000 0.882 270 N CB 1.297 39.791 38.487 0.012 0.000 1.425 270 N HN 0.595 nan 8.380 nan 0.000 0.517 271 G N 0.094 108.911 108.800 0.030 0.000 2.598 271 G HA2 -0.364 3.596 3.960 0.000 0.000 0.269 271 G HA3 -0.364 3.596 3.960 0.000 0.000 0.269 271 G C 0.683 175.586 174.900 0.006 0.000 1.289 271 G CA 0.755 45.875 45.100 0.032 0.000 0.926 271 G HN 0.727 nan 8.290 nan 0.000 0.567 272 T N -0.025 114.510 114.554 -0.032 0.000 2.869 272 T HA -0.132 4.218 4.350 0.000 0.000 0.270 272 T C 1.508 175.991 174.700 -0.361 0.000 1.082 272 T CA 2.521 64.493 62.100 -0.213 0.000 1.123 272 T CB -0.238 68.450 68.868 -0.300 0.000 0.856 272 T HN 0.405 nan 8.240 nan 0.000 0.499 273 W N 1.480 122.775 121.300 -0.009 0.000 3.223 273 W HA 0.299 4.959 4.660 0.000 0.000 0.389 273 W C 0.509 177.011 176.519 -0.029 0.000 1.118 273 W CA -0.683 56.657 57.345 -0.009 0.000 1.902 273 W CB -0.454 29.000 29.460 -0.010 0.000 1.094 273 W HN -0.126 nan 8.180 nan 0.000 0.666 274 T N 2.257 116.858 114.554 0.079 0.000 2.871 274 T HA -0.004 4.346 4.350 0.000 0.000 0.296 274 T C 0.175 174.867 174.700 -0.014 0.000 0.998 274 T CA 0.457 62.556 62.100 -0.002 0.000 1.162 274 T CB 0.347 69.175 68.868 -0.067 0.000 0.947 274 T HN 0.064 nan 8.240 nan 0.000 0.536 275 Q N 2.989 122.759 119.800 -0.050 0.000 2.347 275 Q HA 0.468 4.808 4.340 0.000 0.000 0.262 275 Q C -0.734 175.173 176.000 -0.154 0.000 0.980 275 Q CA -0.444 55.348 55.803 -0.019 0.000 0.867 275 Q CB 1.342 30.080 28.738 0.001 0.000 1.242 275 Q HN 0.551 nan 8.270 nan 0.000 0.453 276 L N 2.511 123.660 121.223 -0.123 0.000 2.296 276 L HA 0.564 4.904 4.340 0.000 0.000 0.286 276 L C -0.884 176.114 176.870 0.212 0.000 1.023 276 L CA -0.726 53.817 54.840 -0.495 0.000 0.812 276 L CB 0.732 42.052 42.059 -1.232 0.000 1.223 276 L HN 0.476 nan 8.230 nan 0.000 0.421 277 W N 3.640 124.915 121.300 -0.041 0.000 2.799 277 W HA 0.712 5.372 4.660 -0.000 0.000 0.349 277 W C -0.999 175.826 176.519 0.511 0.000 1.100 277 W CA -0.829 56.677 57.345 0.270 0.000 1.174 277 W CB 1.556 31.093 29.460 0.128 0.000 1.427 277 W HN 0.069 nan 8.180 nan 0.000 0.547 278 L N 1.659 123.255 121.223 0.622 0.000 2.464 278 L HA 0.662 5.003 4.340 0.000 0.000 0.266 278 L C -1.082 175.880 176.870 0.153 0.000 0.965 278 L CA -0.947 54.127 54.840 0.390 0.000 0.833 278 L CB 1.962 44.324 42.059 0.505 0.000 1.296 278 L HN 0.107 nan 8.230 nan 0.000 0.405 279 V N 2.570 122.447 119.914 -0.061 0.000 2.531 279 V HA 0.869 4.989 4.120 0.000 0.000 0.301 279 V C -0.225 175.699 176.094 -0.282 0.000 1.034 279 V CA -0.376 61.852 62.300 -0.120 0.000 0.865 279 V CB 1.830 33.597 31.823 -0.093 0.000 0.995 279 V HN 0.886 nan 8.190 nan 0.000 0.424 280 S N 2.345 117.950 115.700 -0.158 0.000 2.806 280 S HA 0.628 5.098 4.470 0.000 0.000 0.306 280 S C -0.954 173.597 174.600 -0.083 0.000 1.167 280 S CA -1.010 57.095 58.200 -0.158 0.000 0.847 280 S CB 1.879 65.025 63.200 -0.090 0.000 1.216 280 S HN 0.525 nan 8.310 nan 0.000 0.532 281 D N 0.452 120.805 120.400 -0.077 0.000 2.368 281 D HA 0.233 4.873 4.640 0.000 0.000 0.240 281 D C -0.944 175.237 176.300 -0.198 0.000 1.169 281 D CA 0.442 54.360 54.000 -0.138 0.000 0.906 281 D CB 0.167 40.853 40.800 -0.189 0.000 1.187 281 D HN 0.558 nan 8.370 nan 0.000 0.435 282 Y N 0.864 120.937 120.300 -0.378 0.000 2.387 282 Y HA 0.247 4.797 4.550 0.000 0.000 0.336 282 Y C -0.532 175.062 175.900 -0.509 0.000 1.067 282 Y CA -0.510 57.410 58.100 -0.300 0.000 1.114 282 Y CB 1.054 39.437 38.460 -0.129 0.000 1.208 282 Y HN 0.286 nan 8.280 nan 0.000 0.458 283 H N 5.772 124.486 119.070 -0.594 0.000 2.906 283 H HA 0.189 4.745 4.556 0.000 0.000 0.324 283 H C 0.295 175.260 175.328 -0.604 0.000 0.973 283 H CA -0.432 55.389 56.048 -0.378 0.000 1.321 283 H CB 1.655 31.303 29.762 -0.190 0.000 1.535 283 H HN 0.896 nan 8.280 nan 0.000 0.518 284 E N 1.525 121.560 120.200 -0.275 0.000 2.130 284 E HA -0.192 4.158 4.350 0.000 0.000 0.196 284 E C 0.898 177.445 176.600 -0.089 0.000 0.998 284 E CA 0.939 57.251 56.400 -0.148 0.000 0.806 284 E CB 0.190 29.877 29.700 -0.022 0.000 0.738 284 E HN 0.547 nan 8.360 nan 0.000 0.459 285 H N 0.018 119.101 119.070 0.023 0.000 2.518 285 H HA 0.004 4.560 4.556 0.000 0.000 0.289 285 H C 1.437 176.804 175.328 0.065 0.000 1.051 285 H CA 1.059 57.163 56.048 0.093 0.000 1.280 285 H CB -0.351 29.441 29.762 0.050 0.000 1.380 285 H HN 0.271 nan 8.280 nan 0.000 0.566 286 G N 0.243 109.087 108.800 0.073 0.000 2.645 286 G HA2 -0.293 3.667 3.960 0.000 0.000 0.239 286 G HA3 -0.293 3.667 3.960 0.000 0.000 0.239 286 G C 0.134 175.072 174.900 0.064 0.000 1.331 286 G CA 0.262 45.386 45.100 0.040 0.000 0.890 286 G HN 0.621 nan 8.290 nan 0.000 0.572 287 S N -0.553 115.197 115.700 0.084 0.000 2.568 287 S HA 0.344 4.814 4.470 0.000 0.000 0.282 287 S C 1.588 176.263 174.600 0.124 0.000 1.338 287 S CA 0.373 58.633 58.200 0.100 0.000 1.045 287 S CB 1.504 64.787 63.200 0.138 0.000 0.873 287 S HN 1.996 nan 8.310 nan 0.000 0.516 288 L N 2.125 123.407 121.223 0.099 0.000 2.081 288 L HA -0.024 4.316 4.340 0.000 0.000 0.212 288 L C 1.855 178.830 176.870 0.175 0.000 1.080 288 L CA 1.817 56.725 54.840 0.114 0.000 0.754 288 L CB -1.313 40.806 42.059 0.101 0.000 0.893 288 L HN 0.858 nan 8.230 nan 0.000 0.433 289 F N 0.297 120.266 119.950 0.032 0.000 2.102 289 F HA -0.219 4.308 4.527 0.000 0.000 0.298 289 F C 2.210 177.913 175.800 -0.162 0.000 1.105 289 F CA 2.061 60.023 58.000 -0.063 0.000 1.239 289 F CB -0.434 38.548 39.000 -0.030 0.000 0.991 289 F HN 0.174 nan 8.300 nan 0.000 0.474 290 D N -0.613 119.804 120.400 0.028 0.000 2.097 290 D HA -0.246 4.394 4.640 0.000 0.000 0.195 290 D C 2.029 178.249 176.300 -0.133 0.000 0.989 290 D CA 1.710 55.651 54.000 -0.099 0.000 0.827 290 D CB -0.841 40.009 40.800 0.085 0.000 0.966 290 D HN 0.420 nan 8.370 nan 0.000 0.456 291 Y N 1.269 121.505 120.300 -0.108 0.000 2.053 291 Y HA -0.254 4.296 4.550 0.000 0.000 0.277 291 Y C 2.184 178.024 175.900 -0.100 0.000 1.159 291 Y CA 1.292 59.370 58.100 -0.036 0.000 1.125 291 Y CB -0.449 38.007 38.460 -0.007 0.000 0.969 291 Y HN -0.109 nan 8.280 nan 0.000 0.492 292 L N 1.104 122.304 121.223 -0.038 0.000 2.127 292 L HA -0.259 4.081 4.340 0.000 0.000 0.211 292 L C 2.076 178.770 176.870 -0.294 0.000 1.089 292 L CA 1.585 56.345 54.840 -0.132 0.000 0.757 292 L CB -1.286 40.796 42.059 0.038 0.000 0.899 292 L HN 0.401 nan 8.230 nan 0.000 0.434 293 N N -1.136 117.231 118.700 -0.554 0.000 2.270 293 N HA -0.142 4.598 4.740 0.000 0.000 0.181 293 N C 1.945 177.223 175.510 -0.387 0.000 1.016 293 N CA 0.491 53.222 53.050 -0.531 0.000 0.870 293 N CB 0.103 38.139 38.487 -0.752 0.000 0.979 293 N HN 0.220 nan 8.380 nan 0.000 0.431 294 R N 0.057 120.277 120.500 -0.466 0.000 2.080 294 R HA 0.054 4.394 4.340 0.000 0.000 0.222 294 R C 0.021 175.824 176.300 -0.829 0.000 1.107 294 R CA 0.960 56.664 56.100 -0.661 0.000 0.980 294 R CB 0.068 29.868 30.300 -0.834 0.000 0.879 294 R HN 0.150 nan 8.270 nan 0.000 0.439 295 Y N -1.376 118.676 120.300 -0.414 0.000 2.693 295 Y HA 0.346 4.896 4.550 0.000 0.000 0.331 295 Y C 0.460 176.125 175.900 -0.392 0.000 1.092 295 Y CA -0.916 56.928 58.100 -0.427 0.000 1.131 295 Y CB 1.194 39.283 38.460 -0.618 0.000 1.318 295 Y HN -0.146 nan 8.280 nan 0.000 0.510 296 T N -0.971 113.481 114.554 -0.169 0.000 2.930 296 T HA 0.775 5.125 4.350 0.000 0.000 0.290 296 T C -0.876 173.702 174.700 -0.204 0.000 1.052 296 T CA -0.845 61.097 62.100 -0.263 0.000 1.017 296 T CB 1.358 69.952 68.868 -0.457 0.000 1.137 296 T HN 0.775 nan 8.240 nan 0.000 0.511 297 V N -1.176 118.630 119.914 -0.179 0.000 2.823 297 V HA 0.869 4.989 4.120 0.000 0.000 0.312 297 V C 0.471 176.486 176.094 -0.132 0.000 1.072 297 V CA -0.683 61.537 62.300 -0.133 0.000 0.937 297 V CB 1.103 32.877 31.823 -0.083 0.000 1.013 297 V HN 1.316 nan 8.190 nan 0.000 0.430 298 T N 0.252 114.739 114.554 -0.112 0.000 2.729 298 T HA 0.328 4.678 4.350 0.000 0.000 0.298 298 T C 1.090 175.723 174.700 -0.111 0.000 1.013 298 T CA 0.380 62.420 62.100 -0.101 0.000 0.957 298 T CB 1.136 69.954 68.868 -0.084 0.000 1.130 298 T HN 0.611 nan 8.240 nan 0.000 0.526 299 V N 0.657 120.509 119.914 -0.103 0.000 2.548 299 V HA -0.057 4.063 4.120 0.000 0.000 0.249 299 V C 2.828 178.853 176.094 -0.116 0.000 1.055 299 V CA 2.164 64.393 62.300 -0.119 0.000 1.065 299 V CB -0.919 30.843 31.823 -0.101 0.000 0.681 299 V HN 1.016 nan 8.190 nan 0.000 0.462 300 E N 0.206 120.350 120.200 -0.094 0.000 2.072 300 E HA -0.152 4.198 4.350 0.000 0.000 0.191 300 E C 2.246 178.788 176.600 -0.098 0.000 0.985 300 E CA 1.309 57.656 56.400 -0.088 0.000 0.801 300 E CB -0.402 29.255 29.700 -0.071 0.000 0.750 300 E HN 0.553 nan 8.360 nan 0.000 0.452 301 G N 1.789 110.532 108.800 -0.095 0.000 2.480 301 G HA2 -0.358 3.602 3.960 0.000 0.000 0.216 301 G HA3 -0.358 3.602 3.960 0.000 0.000 0.216 301 G C 1.589 176.424 174.900 -0.109 0.000 1.200 301 G CA 1.148 46.195 45.100 -0.089 0.000 0.782 301 G HN 0.341 nan 8.290 nan 0.000 0.554 302 M N 0.135 119.654 119.600 -0.135 0.000 2.073 302 M HA -0.110 4.370 4.480 0.000 0.000 0.258 302 M C 2.583 178.753 176.300 -0.217 0.000 1.070 302 M CA 1.764 56.954 55.300 -0.183 0.000 1.103 302 M CB -0.323 32.141 32.600 -0.227 0.000 1.321 302 M HN 0.284 nan 8.290 nan 0.000 0.405 303 I N 0.115 120.568 120.570 -0.195 0.000 2.208 303 I HA -0.357 3.813 4.170 0.000 0.000 0.245 303 I C 2.420 178.436 176.117 -0.169 0.000 1.097 303 I CA 1.586 62.771 61.300 -0.193 0.000 1.363 303 I CB -0.546 37.368 38.000 -0.143 0.000 1.051 303 I HN 0.368 nan 8.210 nan 0.000 0.413 304 K N 0.730 121.049 120.400 -0.134 0.000 2.026 304 K HA -0.154 4.166 4.320 0.000 0.000 0.208 304 K C 2.140 178.666 176.600 -0.124 0.000 1.048 304 K CA 1.383 57.602 56.287 -0.113 0.000 0.929 304 K CB -0.188 32.252 32.500 -0.099 0.000 0.713 304 K HN 0.250 nan 8.250 nan 0.000 0.439 305 L N 0.154 121.293 121.223 -0.140 0.000 2.012 305 L HA -0.225 4.115 4.340 0.000 0.000 0.210 305 L C 2.539 179.323 176.870 -0.144 0.000 1.073 305 L CA 1.355 56.114 54.840 -0.134 0.000 0.748 305 L CB -0.518 41.473 42.059 -0.113 0.000 0.891 305 L HN 0.256 nan 8.230 nan 0.000 0.431 306 A N -0.413 122.246 122.820 -0.270 0.000 1.898 306 A HA -0.170 4.150 4.320 0.000 0.000 0.216 306 A C 2.284 179.754 177.584 -0.189 0.000 1.181 306 A CA 1.176 52.932 52.037 -0.467 0.000 0.620 306 A CB -0.674 17.734 19.000 -0.987 0.000 0.819 306 A HN 0.370 nan 8.150 nan 0.000 0.442 307 L N 0.609 121.749 121.223 -0.139 0.000 2.083 307 L HA -0.189 4.151 4.340 0.000 0.000 0.209 307 L C 2.844 179.724 176.870 0.016 0.000 1.083 307 L CA 2.146 56.964 54.840 -0.037 0.000 0.752 307 L CB -0.367 41.662 42.059 -0.049 0.000 0.899 307 L HN 0.611 nan 8.230 nan 0.000 0.433 308 S N -2.001 113.695 115.700 -0.007 0.000 2.368 308 S HA -0.166 4.304 4.470 0.000 0.000 0.224 308 S C 1.794 176.428 174.600 0.056 0.000 1.029 308 S CA 1.524 59.734 58.200 0.017 0.000 0.988 308 S CB -0.807 62.377 63.200 -0.028 0.000 0.838 308 S HN 0.401 nan 8.310 nan 0.000 0.462 309 T N 2.868 117.466 114.554 0.075 0.000 2.708 309 T HA 0.049 4.399 4.350 0.000 0.000 0.266 309 T C 2.249 177.016 174.700 0.112 0.000 1.037 309 T CA 1.435 63.602 62.100 0.112 0.000 1.146 309 T CB -0.811 68.185 68.868 0.213 0.000 0.865 309 T HN 0.602 nan 8.240 nan 0.000 0.435 310 A N 1.054 123.983 122.820 0.181 0.000 1.902 310 A HA -0.097 4.223 4.320 0.000 0.000 0.217 310 A C 2.567 180.187 177.584 0.061 0.000 1.181 310 A CA 2.121 54.237 52.037 0.131 0.000 0.623 310 A CB -1.096 18.035 19.000 0.218 0.000 0.818 310 A HN 0.460 nan 8.150 nan 0.000 0.443 311 S N -0.665 115.084 115.700 0.081 0.000 2.382 311 S HA -0.035 4.435 4.470 0.000 0.000 0.228 311 S C 1.963 176.603 174.600 0.067 0.000 1.027 311 S CA 1.816 60.071 58.200 0.092 0.000 0.991 311 S CB -0.600 62.680 63.200 0.133 0.000 0.823 311 S HN 0.685 nan 8.310 nan 0.000 0.469 312 G N 1.311 110.155 108.800 0.074 0.000 2.394 312 G HA2 -0.067 3.893 3.960 0.000 0.000 0.214 312 G HA3 -0.067 3.893 3.960 0.000 0.000 0.214 312 G C 1.342 176.207 174.900 -0.059 0.000 1.176 312 G CA 0.853 45.969 45.100 0.027 0.000 0.786 312 G HN 0.498 nan 8.290 nan 0.000 0.533 313 L N 1.622 122.790 121.223 -0.091 0.000 2.083 313 L HA 0.133 4.473 4.340 0.000 0.000 0.209 313 L C 2.972 179.641 176.870 -0.335 0.000 1.083 313 L CA 2.035 56.725 54.840 -0.250 0.000 0.752 313 L CB -0.763 41.132 42.059 -0.274 0.000 0.899 313 L HN 0.238 nan 8.230 nan 0.000 0.433 314 A N -1.658 121.063 122.820 -0.165 0.000 1.933 314 A HA -0.275 4.045 4.320 0.000 0.000 0.218 314 A C 2.400 179.941 177.584 -0.072 0.000 1.175 314 A CA 1.672 53.654 52.037 -0.090 0.000 0.628 314 A CB -1.028 17.963 19.000 -0.014 0.000 0.814 314 A HN 0.722 nan 8.150 nan 0.000 0.444 315 H N -0.394 118.544 119.070 -0.219 0.000 2.428 315 H HA 0.046 4.602 4.556 0.000 0.000 0.296 315 H C 1.898 177.143 175.328 -0.137 0.000 1.062 315 H CA 1.350 57.242 56.048 -0.260 0.000 1.350 315 H CB -0.021 29.351 29.762 -0.649 0.000 1.403 315 H HN 0.428 nan 8.280 nan 0.000 0.533 316 L N -0.099 121.066 121.223 -0.096 0.000 1.976 316 L HA -0.209 4.131 4.340 0.000 0.000 0.209 316 L C 2.488 179.400 176.870 0.069 0.000 1.071 316 L CA 1.471 56.293 54.840 -0.030 0.000 0.746 316 L CB -0.624 41.439 42.059 0.007 0.000 0.890 316 L HN 0.425 nan 8.230 nan 0.000 0.432 317 H N -1.365 117.704 119.070 -0.002 0.000 2.518 317 H HA -0.131 4.425 4.556 0.000 0.000 0.292 317 H C 1.060 176.404 175.328 0.026 0.000 1.068 317 H CA -0.087 55.982 56.048 0.035 0.000 1.275 317 H CB 0.034 29.800 29.762 0.007 0.000 1.375 317 H HN 0.263 nan 8.280 nan 0.000 0.563 318 M N 2.111 121.744 119.600 0.055 0.000 2.146 318 M HA 0.045 4.525 4.480 0.000 0.000 0.352 318 M C -0.047 176.229 176.300 -0.040 0.000 1.343 318 M CA -0.109 55.186 55.300 -0.009 0.000 1.115 318 M CB 0.810 33.364 32.600 -0.078 0.000 1.657 318 M HN 0.089 nan 8.290 nan 0.000 0.471 319 E N 5.083 125.291 120.200 0.013 0.000 2.283 319 E HA 0.648 4.998 4.350 0.000 0.000 0.271 319 E C -1.304 175.287 176.600 -0.015 0.000 1.031 319 E CA -0.496 55.906 56.400 0.004 0.000 0.868 319 E CB 1.047 30.776 29.700 0.048 0.000 1.094 319 E HN 0.797 nan 8.360 nan 0.000 0.401 326 K N 0.256 120.633 120.400 -0.037 0.000 2.600 326 K HA 0.377 4.697 4.320 0.000 0.000 0.262 326 K C -3.204 173.360 176.600 -0.060 0.000 0.935 326 K CA -1.129 55.127 56.287 -0.051 0.000 0.866 326 K CB 2.997 35.464 32.500 -0.056 0.000 1.354 326 K HN 0.444 nan 8.250 nan 0.000 0.419 327 P HA 0.182 nan 4.420 nan 0.000 0.277 327 P C -0.708 176.571 177.300 -0.035 0.000 1.240 327 P CA -0.406 62.648 63.100 -0.076 0.000 0.798 327 P CB 1.294 32.925 31.700 -0.114 0.000 0.979 328 A N 3.679 126.504 122.820 0.009 0.000 2.488 328 A HA 0.357 4.677 4.320 0.000 0.000 0.249 328 A C 0.327 178.042 177.584 0.218 0.000 1.083 328 A CA -0.035 52.096 52.037 0.156 0.000 0.768 328 A CB -0.806 18.386 19.000 0.321 0.000 1.017 328 A HN 0.477 nan 8.150 nan 0.000 0.496 329 I N 1.692 122.433 120.570 0.285 0.000 2.509 329 I HA 0.564 4.734 4.170 0.000 0.000 0.293 329 I C 0.446 176.802 176.117 0.398 0.000 1.020 329 I CA -0.394 61.082 61.300 0.293 0.000 1.088 329 I CB 2.132 40.191 38.000 0.097 0.000 1.267 329 I HN 0.679 nan 8.210 nan 0.000 0.430 330 A N 3.529 126.558 122.820 0.349 0.000 2.324 330 A HA 0.428 4.748 4.320 0.000 0.000 0.330 330 A C 0.184 177.875 177.584 0.178 0.000 1.165 330 A CA -0.329 51.837 52.037 0.215 0.000 0.813 330 A CB 0.641 19.639 19.000 -0.004 0.000 1.197 330 A HN 0.927 nan 8.150 nan 0.000 0.484 331 H N 1.030 120.184 119.070 0.141 0.000 2.329 331 H HA 0.059 4.615 4.556 0.000 0.000 0.306 331 H C 1.033 176.402 175.328 0.068 0.000 1.062 331 H CA 1.920 58.016 56.048 0.080 0.000 1.364 331 H CB 0.034 29.840 29.762 0.074 0.000 1.409 331 H HN 0.799 nan 8.280 nan 0.000 0.519 332 R N -1.267 119.416 120.500 0.305 0.000 3.785 332 R HA -0.186 4.154 4.340 0.000 0.000 0.476 332 R C -0.612 175.854 176.300 0.277 0.000 0.905 332 R CA 1.207 57.445 56.100 0.230 0.000 1.412 332 R CB -1.782 28.582 30.300 0.106 0.000 2.077 332 R HN 0.468 nan 8.270 nan 0.000 0.504 333 D N 0.462 121.165 120.400 0.504 0.000 3.078 333 D HA 0.251 4.891 4.640 0.000 0.000 0.363 333 D C -0.478 175.933 176.300 0.186 0.000 1.391 333 D CA -0.187 54.008 54.000 0.325 0.000 0.754 333 D CB 0.328 41.275 40.800 0.245 0.000 1.238 333 D HN 0.075 nan 8.370 nan 0.000 0.500 334 L N 1.813 123.014 121.223 -0.037 0.000 2.426 334 L HA 0.354 4.694 4.340 0.000 0.000 0.271 334 L C -0.034 176.659 176.870 -0.294 0.000 1.169 334 L CA 0.463 55.108 54.840 -0.326 0.000 0.836 334 L CB 0.528 42.441 42.059 -0.243 0.000 1.112 334 L HN 0.292 nan 8.230 nan 0.000 0.465 335 K N -0.213 119.984 120.400 -0.339 0.000 2.801 335 K HA 0.048 4.368 4.320 0.000 0.000 0.287 335 K C 0.345 176.826 176.600 -0.199 0.000 1.084 335 K CA -0.110 55.834 56.287 -0.571 0.000 0.901 335 K CB 0.422 32.145 32.500 -1.295 0.000 1.405 335 K HN 0.407 nan 8.250 nan 0.000 0.378 336 S N 1.334 117.045 115.700 0.017 0.000 2.389 336 S HA -0.296 4.174 4.470 0.000 0.000 0.231 336 S C 1.370 176.051 174.600 0.136 0.000 1.052 336 S CA 1.655 59.961 58.200 0.176 0.000 1.053 336 S CB -0.513 62.923 63.200 0.394 0.000 0.886 336 S HN 0.670 nan 8.310 nan 0.000 0.456 337 K N 1.171 121.603 120.400 0.053 0.000 2.360 337 K HA 0.089 4.409 4.320 0.000 0.000 0.201 337 K C 0.510 177.115 176.600 0.009 0.000 1.046 337 K CA 0.932 57.221 56.287 0.004 0.000 0.945 337 K CB -0.217 32.181 32.500 -0.170 0.000 0.750 337 K HN 0.350 nan 8.250 nan 0.000 0.464 338 N N 0.521 119.216 118.700 -0.007 0.000 2.320 338 N HA 0.208 4.948 4.740 0.000 0.000 0.237 338 N C -0.862 174.674 175.510 0.043 0.000 1.129 338 N CA 0.238 53.309 53.050 0.035 0.000 0.854 338 N CB 0.499 39.017 38.487 0.051 0.000 1.083 338 N HN 0.071 nan 8.380 nan 0.000 0.504 339 I N 0.662 121.255 120.570 0.040 0.000 2.619 339 I HA 0.287 4.457 4.170 0.000 0.000 0.292 339 I C -0.988 175.138 176.117 0.015 0.000 1.100 339 I CA -0.769 60.547 61.300 0.027 0.000 1.043 339 I CB 2.378 40.390 38.000 0.020 0.000 1.239 339 I HN -0.317 nan 8.210 nan 0.000 0.420 340 L N 5.628 126.836 121.223 -0.024 0.000 2.334 340 L HA 0.583 4.923 4.340 0.000 0.000 0.272 340 L C -0.270 176.486 176.870 -0.189 0.000 1.020 340 L CA -0.812 53.984 54.840 -0.073 0.000 0.812 340 L CB 1.822 43.847 42.059 -0.056 0.000 1.264 340 L HN 0.327 nan 8.230 nan 0.000 0.439 341 V N 2.279 122.060 119.914 -0.223 0.000 2.417 341 V HA 0.475 4.595 4.120 0.000 0.000 0.291 341 V C 0.123 176.068 176.094 -0.248 0.000 1.024 341 V CA -0.720 61.378 62.300 -0.337 0.000 0.861 341 V CB 1.619 33.041 31.823 -0.668 0.000 0.985 341 V HN 0.762 nan 8.190 nan 0.000 0.436 342 K N 4.221 124.464 120.400 -0.262 0.000 2.149 342 K HA 0.349 4.669 4.320 0.000 0.000 0.245 342 K C 1.174 177.822 176.600 0.080 0.000 1.024 342 K CA 0.105 56.322 56.287 -0.118 0.000 0.899 342 K CB 0.441 32.865 32.500 -0.126 0.000 1.038 342 K HN 0.721 nan 8.250 nan 0.000 0.496 343 K N 0.791 121.273 120.400 0.138 0.000 2.147 343 K HA -0.130 4.190 4.320 0.000 0.000 0.205 343 K C 0.908 177.570 176.600 0.104 0.000 1.049 343 K CA 1.409 57.814 56.287 0.196 0.000 0.936 343 K CB -0.178 32.367 32.500 0.074 0.000 0.722 343 K HN 0.538 nan 8.250 nan 0.000 0.446 344 N N 0.568 119.283 118.700 0.025 0.000 2.485 344 N HA -0.023 4.717 4.740 0.000 0.000 0.199 344 N C 0.708 176.182 175.510 -0.060 0.000 1.236 344 N CA 0.890 53.931 53.050 -0.014 0.000 0.852 344 N CB -0.031 38.444 38.487 -0.020 0.000 1.018 344 N HN 0.244 nan 8.380 nan 0.000 0.457 345 G N -1.423 107.317 108.800 -0.101 0.000 2.179 345 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 345 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 345 G C -0.036 174.755 174.900 -0.183 0.000 1.010 345 G CA 0.754 45.746 45.100 -0.181 0.000 0.736 345 G HN 0.571 nan 8.290 nan 0.000 0.513 346 T N -0.736 113.719 114.554 -0.164 0.000 2.945 346 T HA 0.599 4.949 4.350 0.000 0.000 0.286 346 T C 0.396 174.987 174.700 -0.182 0.000 1.025 346 T CA 0.068 62.081 62.100 -0.145 0.000 1.039 346 T CB 1.408 70.213 68.868 -0.105 0.000 1.068 346 T HN 0.370 nan 8.240 nan 0.000 0.497 347 C N 1.735 120.951 119.300 -0.140 0.000 2.505 347 C HA 0.905 5.365 4.460 0.000 0.000 0.358 347 C C -0.158 174.774 174.990 -0.095 0.000 1.226 347 C CA -0.816 58.121 59.018 -0.135 0.000 1.900 347 C CB 0.364 28.055 27.740 -0.083 0.000 2.306 347 C HN 1.091 nan 8.230 nan 0.000 0.512 348 C N 0.615 119.866 119.300 -0.082 0.000 2.931 348 C HA 0.620 5.080 4.460 0.000 0.000 0.370 348 C C -0.885 174.122 174.990 0.029 0.000 1.071 348 C CA -0.898 58.112 59.018 -0.013 0.000 1.266 348 C CB -0.953 26.770 27.740 -0.028 0.000 1.691 348 C HN 0.827 nan 8.230 nan 0.000 0.511 349 I N 2.995 123.610 120.570 0.075 0.000 2.638 349 I HA 0.584 4.754 4.170 0.000 0.000 0.286 349 I C 0.850 177.075 176.117 0.180 0.000 1.088 349 I CA 0.461 61.818 61.300 0.094 0.000 1.397 349 I CB 1.179 39.223 38.000 0.073 0.000 1.414 349 I HN 1.078 nan 8.210 nan 0.000 0.566 350 A N 3.701 126.650 122.820 0.215 0.000 2.504 350 A HA 0.550 4.870 4.320 0.000 0.000 0.285 350 A C -0.671 177.107 177.584 0.323 0.000 1.261 350 A CA -0.413 51.792 52.037 0.280 0.000 0.741 350 A CB 1.193 20.330 19.000 0.230 0.000 1.327 350 A HN 0.767 nan 8.150 nan 0.000 0.441 351 D N -0.804 119.767 120.400 0.285 0.000 3.908 351 D HA -0.112 4.528 4.640 0.000 0.000 0.237 351 D C -0.442 175.881 176.300 0.039 0.000 1.091 351 D CA 0.677 54.811 54.000 0.223 0.000 1.147 351 D CB -0.919 40.012 40.800 0.219 0.000 0.857 351 D HN 0.492 nan 8.370 nan 0.000 0.410 352 L N 2.034 123.254 121.223 -0.005 0.000 2.848 352 L HA 0.307 4.647 4.340 0.000 0.000 0.240 352 L C 2.352 179.156 176.870 -0.110 0.000 1.232 352 L CA 0.103 54.816 54.840 -0.211 0.000 1.031 352 L CB 0.254 42.106 42.059 -0.345 0.000 1.338 352 L HN 0.386 nan 8.230 nan 0.000 0.509 353 G N 0.678 109.491 108.800 0.021 0.000 2.422 353 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 353 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 353 G C 1.346 176.253 174.900 0.013 0.000 1.146 353 G CA 0.492 45.629 45.100 0.062 0.000 0.769 353 G HN 0.372 nan 8.290 nan 0.000 0.547 354 L N 0.693 121.917 121.223 0.002 0.000 2.607 354 L HA 0.381 4.721 4.340 0.000 0.000 0.228 354 L C 1.620 178.446 176.870 -0.074 0.000 1.123 354 L CA -0.441 54.401 54.840 0.003 0.000 0.890 354 L CB -0.058 42.039 42.059 0.063 0.000 1.103 354 L HN 0.177 nan 8.230 nan 0.000 0.468 355 A N 1.330 124.064 122.820 -0.143 0.000 2.565 355 A HA 0.279 4.599 4.320 0.000 0.000 0.237 355 A C 0.032 177.552 177.584 -0.106 0.000 1.053 355 A CA 0.174 52.123 52.037 -0.146 0.000 0.755 355 A CB 0.161 19.047 19.000 -0.190 0.000 0.980 355 A HN 0.135 nan 8.150 nan 0.000 0.506 356 V N 1.628 121.491 119.914 -0.084 0.000 2.680 356 V HA 0.814 4.934 4.120 0.000 0.000 0.309 356 V C -0.196 175.904 176.094 0.009 0.000 1.052 356 V CA -1.037 61.210 62.300 -0.088 0.000 0.908 356 V CB 1.609 33.277 31.823 -0.257 0.000 1.001 356 V HN 0.979 nan 8.190 nan 0.000 0.431 357 R N 2.275 122.735 120.500 -0.067 0.000 2.720 357 R HA 0.669 5.009 4.340 0.000 0.000 0.272 357 R C -1.259 174.859 176.300 -0.303 0.000 0.991 357 R CA -0.776 55.244 56.100 -0.132 0.000 1.010 357 R CB 1.725 31.946 30.300 -0.131 0.000 1.141 357 R HN 1.018 nan 8.270 nan 0.000 0.494 358 H N -0.048 118.654 119.070 -0.613 0.000 2.856 358 H HA 0.258 4.814 4.556 -0.000 0.000 0.355 358 H C -1.826 173.248 175.328 -0.424 0.000 1.079 358 H CA -0.673 54.925 56.048 -0.750 0.000 1.240 358 H CB 1.667 30.376 29.762 -1.756 0.000 1.701 358 H HN 0.481 nan 8.280 nan 0.000 0.527 359 D N 2.031 121.882 120.400 -0.914 0.000 2.308 359 D HA 0.194 4.834 4.640 0.000 0.000 0.242 359 D C 0.721 176.570 176.300 -0.751 0.000 1.059 359 D CA 0.002 53.654 54.000 -0.581 0.000 0.830 359 D CB 1.643 42.236 40.800 -0.345 0.000 1.161 359 D HN 0.561 nan 8.370 nan 0.000 0.494 360 S N 2.376 117.883 115.700 -0.322 0.000 2.387 360 S HA -0.095 4.375 4.470 0.000 0.000 0.226 360 S C 2.067 176.619 174.600 -0.081 0.000 1.026 360 S CA 0.580 58.733 58.200 -0.078 0.000 0.972 360 S CB -0.273 62.958 63.200 0.052 0.000 0.814 360 S HN 0.471 nan 8.310 nan 0.000 0.477 361 A N 2.330 125.092 122.820 -0.097 0.000 1.883 361 A HA -0.096 4.224 4.320 0.000 0.000 0.217 361 A C 2.498 180.040 177.584 -0.071 0.000 1.186 361 A CA 2.349 54.345 52.037 -0.068 0.000 0.624 361 A CB -1.510 17.450 19.000 -0.066 0.000 0.822 361 A HN 0.772 nan 8.150 nan 0.000 0.444 362 T N -4.187 110.302 114.554 -0.109 0.000 3.069 362 T HA 0.243 4.593 4.350 0.000 0.000 0.252 362 T C 0.409 175.052 174.700 -0.094 0.000 1.053 362 T CA 0.923 62.969 62.100 -0.089 0.000 0.964 362 T CB -0.226 68.586 68.868 -0.093 0.000 1.005 362 T HN 0.481 nan 8.240 nan 0.000 0.532 363 D N 1.921 122.239 120.400 -0.137 0.000 2.692 363 D HA -0.167 4.473 4.640 0.000 0.000 0.233 363 D C 0.018 176.277 176.300 -0.068 0.000 1.172 363 D CA 1.358 55.315 54.000 -0.073 0.000 0.636 363 D CB -1.328 39.507 40.800 0.058 0.000 1.028 363 D HN 0.809 nan 8.370 nan 0.000 0.419 364 T N -1.703 112.722 114.554 -0.214 0.000 2.924 364 T HA 0.684 5.034 4.350 0.000 0.000 0.291 364 T C 0.394 174.998 174.700 -0.160 0.000 1.045 364 T CA -0.820 61.213 62.100 -0.112 0.000 1.015 364 T CB 1.889 70.702 68.868 -0.093 0.000 1.103 364 T HN 0.549 nan 8.240 nan 0.000 0.496 365 I N -0.373 120.176 120.570 -0.035 0.000 2.545 365 I HA 0.557 4.727 4.170 0.000 0.000 0.292 365 I C 0.069 176.173 176.117 -0.022 0.000 1.040 365 I CA -1.101 60.177 61.300 -0.036 0.000 1.068 365 I CB 2.289 40.342 38.000 0.089 0.000 1.251 365 I HN 0.665 nan 8.210 nan 0.000 0.424 366 D N 4.665 125.035 120.400 -0.049 0.000 2.378 366 D HA -0.031 4.609 4.640 0.000 0.000 0.222 366 D C 1.036 177.342 176.300 0.009 0.000 0.980 366 D CA 0.085 54.071 54.000 -0.023 0.000 0.907 366 D CB -0.104 40.675 40.800 -0.035 0.000 0.899 366 D HN 0.587 nan 8.370 nan 0.000 0.527 372 R N 2.264 122.849 120.500 0.142 0.000 2.297 372 R HA 0.465 4.805 4.340 0.000 0.000 0.308 372 R C -0.324 176.036 176.300 0.101 0.000 1.029 372 R CA -0.070 56.078 56.100 0.080 0.000 0.929 372 R CB 1.015 31.352 30.300 0.061 0.000 1.046 372 R HN 0.111 nan 8.270 nan 0.000 0.461 373 V N 0.942 120.916 119.914 0.101 0.000 3.119 373 V HA 0.969 5.089 4.120 0.000 0.000 0.311 373 V C 0.201 176.366 176.094 0.119 0.000 1.259 373 V CA -0.109 62.263 62.300 0.119 0.000 1.067 373 V CB 1.008 32.915 31.823 0.139 0.000 1.123 373 V HN 1.111 nan 8.190 nan 0.000 0.463 374 G N -0.121 108.755 108.800 0.128 0.000 2.661 374 G HA2 0.074 4.034 3.960 0.000 0.000 0.685 374 G HA3 0.074 4.034 3.960 0.000 0.000 0.685 374 G C -0.381 174.586 174.900 0.112 0.000 1.298 374 G CA -0.334 44.844 45.100 0.130 0.000 0.855 374 G HN 1.494 nan 8.290 nan 0.000 0.560 375 T N 1.604 116.230 114.554 0.120 0.000 2.851 375 T HA 0.370 4.720 4.350 0.000 0.000 0.298 375 T C 1.689 176.493 174.700 0.173 0.000 0.977 375 T CA 0.393 62.571 62.100 0.130 0.000 1.126 375 T CB 1.418 70.369 68.868 0.138 0.000 0.916 375 T HN 0.690 nan 8.240 nan 0.000 0.529 376 K N 2.445 122.919 120.400 0.122 0.000 1.988 376 K HA -0.172 4.148 4.320 0.000 0.000 0.221 376 K C 2.268 178.931 176.600 0.104 0.000 1.053 376 K CA 1.533 57.872 56.287 0.088 0.000 0.959 376 K CB -0.308 32.220 32.500 0.047 0.000 0.728 376 K HN 0.534 nan 8.250 nan 0.000 0.447 377 R N -0.588 119.985 120.500 0.122 0.000 2.185 377 R HA -0.205 4.135 4.340 0.000 0.000 0.247 377 R C 1.022 177.351 176.300 0.049 0.000 1.159 377 R CA 1.670 57.811 56.100 0.069 0.000 0.988 377 R CB -0.187 30.160 30.300 0.078 0.000 0.871 377 R HN 0.317 nan 8.270 nan 0.000 0.458 378 Y N -0.547 119.845 120.300 0.153 0.000 2.485 378 Y HA 0.269 4.819 4.550 -0.000 0.000 0.260 378 Y C 0.362 176.424 175.900 0.269 0.000 1.173 378 Y CA -0.321 57.906 58.100 0.213 0.000 1.252 378 Y CB 0.294 38.851 38.460 0.162 0.000 1.123 378 Y HN -0.045 nan 8.280 nan 0.000 0.524 379 M N 1.043 120.805 119.600 0.269 0.000 2.238 379 M HA 0.265 4.745 4.480 0.000 0.000 0.350 379 M C 0.617 176.919 176.300 0.004 0.000 1.321 379 M CA -0.224 55.165 55.300 0.148 0.000 1.097 379 M CB 0.527 33.158 32.600 0.051 0.000 1.713 379 M HN 0.273 nan 8.290 nan 0.000 0.455 380 A N 6.014 128.767 122.820 -0.112 0.000 2.425 380 A HA 0.254 4.574 4.320 0.000 0.000 0.242 380 A C -1.867 175.434 177.584 -0.473 0.000 1.077 380 A CA -1.238 50.433 52.037 -0.610 0.000 0.781 380 A CB -0.361 18.469 19.000 -0.283 0.000 1.020 380 A HN 0.641 nan 8.150 nan 0.000 0.494 381 P HA -0.194 nan 4.420 nan 0.000 0.215 381 P C 0.720 177.900 177.300 -0.200 0.000 1.157 381 P CA 1.881 64.792 63.100 -0.316 0.000 0.874 381 P CB 0.063 31.604 31.700 -0.266 0.000 0.790 382 E N -1.051 119.040 120.200 -0.182 0.000 2.333 382 E HA -0.089 4.261 4.350 0.000 0.000 0.198 382 E C 1.721 178.253 176.600 -0.114 0.000 1.007 382 E CA 0.733 57.054 56.400 -0.131 0.000 0.845 382 E CB -0.955 28.669 29.700 -0.127 0.000 0.766 382 E HN 0.139 nan 8.360 nan 0.000 0.507 383 V N 0.328 120.171 119.914 -0.117 0.000 2.992 383 V HA -0.016 4.104 4.120 0.000 0.000 0.250 383 V C 1.845 177.899 176.094 -0.067 0.000 1.090 383 V CA 0.666 62.922 62.300 -0.072 0.000 1.101 383 V CB -0.158 31.642 31.823 -0.038 0.000 0.743 383 V HN 0.269 nan 8.190 nan 0.000 0.468 384 L N 1.047 122.210 121.223 -0.100 0.000 2.291 384 L HA -0.033 4.307 4.340 0.000 0.000 0.214 384 L C 1.199 178.023 176.870 -0.078 0.000 1.120 384 L CA 1.311 56.095 54.840 -0.092 0.000 0.799 384 L CB -0.247 41.733 42.059 -0.133 0.000 0.925 384 L HN 0.590 nan 8.230 nan 0.000 0.446 385 D N -3.043 117.310 120.400 -0.079 0.000 2.788 385 D HA -0.023 4.617 4.640 0.000 0.000 0.289 385 D C 0.424 176.692 176.300 -0.055 0.000 1.340 385 D CA -0.399 53.562 54.000 -0.064 0.000 0.831 385 D CB -0.306 40.453 40.800 -0.069 0.000 1.103 385 D HN -0.088 nan 8.370 nan 0.000 0.476 386 D N 0.961 121.332 120.400 -0.049 0.000 2.805 386 D HA -0.243 4.397 4.640 0.000 0.000 0.221 386 D C 0.611 176.881 176.300 -0.051 0.000 1.197 386 D CA 1.175 55.150 54.000 -0.041 0.000 0.606 386 D CB -0.723 40.065 40.800 -0.020 0.000 1.024 386 D HN 0.443 nan 8.370 nan 0.000 0.408 387 S N -1.034 114.626 115.700 -0.066 0.000 2.556 387 S HA 0.104 4.574 4.470 0.000 0.000 0.216 387 S C 1.120 175.666 174.600 -0.090 0.000 0.970 387 S CA -0.600 57.558 58.200 -0.070 0.000 0.912 387 S CB 0.303 63.463 63.200 -0.067 0.000 0.790 387 S HN 0.465 nan 8.310 nan 0.000 0.504 388 I N 2.857 123.365 120.570 -0.104 0.000 2.648 388 I HA 0.096 4.266 4.170 0.000 0.000 0.284 388 I C 0.229 176.249 176.117 -0.161 0.000 1.153 388 I CA -0.173 61.040 61.300 -0.146 0.000 1.426 388 I CB 0.518 38.417 38.000 -0.167 0.000 1.381 388 I HN 0.267 nan 8.210 nan 0.000 0.571 389 N N 7.987 126.568 118.700 -0.198 0.000 2.605 389 N HA 0.057 4.797 4.740 0.000 0.000 0.258 389 N C 0.914 176.279 175.510 -0.241 0.000 1.156 389 N CA -0.632 52.292 53.050 -0.210 0.000 1.008 389 N CB 0.564 38.889 38.487 -0.271 0.000 1.354 389 N HN 0.691 nan 8.380 nan 0.000 0.509 390 M N 1.458 120.958 119.600 -0.168 0.000 2.435 390 M HA -0.147 4.333 4.480 0.000 0.000 0.262 390 M C 1.457 177.786 176.300 0.048 0.000 1.065 390 M CA 1.186 56.430 55.300 -0.093 0.000 1.076 390 M CB -0.554 32.079 32.600 0.055 0.000 1.403 390 M HN 0.327 nan 8.290 nan 0.000 0.454 391 K N -0.315 120.085 120.400 0.000 0.000 2.296 391 K HA 0.054 4.374 4.320 0.000 0.000 0.200 391 K C 0.125 176.864 176.600 0.232 0.000 1.048 391 K CA 0.660 57.003 56.287 0.094 0.000 0.966 391 K CB -0.056 32.448 32.500 0.005 0.000 0.754 391 K HN 0.441 nan 8.250 nan 0.000 0.466 392 H N -0.966 118.095 119.070 -0.016 0.000 2.519 392 H HA 0.050 4.606 4.556 -0.000 0.000 0.316 392 H C 0.127 175.444 175.328 -0.018 0.000 1.065 392 H CA -0.706 55.335 56.048 -0.012 0.000 1.264 392 H CB 0.947 30.664 29.762 -0.074 0.000 1.413 392 H HN -0.035 nan 8.280 nan 0.000 0.465 393 F N 3.055 123.029 119.950 0.039 0.000 2.069 393 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 393 F C 2.205 177.988 175.800 -0.028 0.000 1.113 393 F CA 1.551 59.598 58.000 0.078 0.000 1.214 393 F CB 0.045 38.891 39.000 -0.257 0.000 0.978 393 F HN 0.568 nan 8.300 nan 0.000 0.474 394 E N -0.048 120.031 120.200 -0.202 0.000 2.301 394 E HA -0.259 4.091 4.350 0.000 0.000 0.202 394 E C 2.408 178.822 176.600 -0.310 0.000 1.017 394 E CA 1.180 57.402 56.400 -0.297 0.000 0.831 394 E CB -0.698 28.903 29.700 -0.166 0.000 0.742 394 E HN 0.428 nan 8.360 nan 0.000 0.491 395 S N -0.688 114.824 115.700 -0.313 0.000 2.368 395 S HA -0.127 4.343 4.470 0.000 0.000 0.225 395 S C 1.771 176.100 174.600 -0.451 0.000 1.030 395 S CA 0.894 58.864 58.200 -0.384 0.000 0.999 395 S CB -0.257 62.647 63.200 -0.493 0.000 0.844 395 S HN 0.263 nan 8.310 nan 0.000 0.459 396 F N 1.408 121.184 119.950 -0.290 0.000 2.234 396 F HA 0.054 4.581 4.527 0.000 0.000 0.299 396 F C 2.404 178.009 175.800 -0.326 0.000 1.087 396 F CA 0.924 58.752 58.000 -0.285 0.000 1.340 396 F CB -0.140 38.660 39.000 -0.332 0.000 1.031 396 F HN 0.143 nan 8.300 nan 0.000 0.500 397 K N 0.331 120.495 120.400 -0.393 0.000 2.025 397 K HA -0.101 4.219 4.320 0.000 0.000 0.207 397 K C 2.051 178.560 176.600 -0.151 0.000 1.049 397 K CA 1.137 57.101 56.287 -0.538 0.000 0.933 397 K CB -0.243 31.758 32.500 -0.832 0.000 0.714 397 K HN 0.148 nan 8.250 nan 0.000 0.438 398 R N 0.653 121.075 120.500 -0.131 0.000 2.117 398 R HA -0.136 4.204 4.340 0.000 0.000 0.243 398 R C 2.355 178.694 176.300 0.064 0.000 1.143 398 R CA 1.454 57.543 56.100 -0.018 0.000 0.968 398 R CB -0.429 29.846 30.300 -0.042 0.000 0.863 398 R HN 0.215 nan 8.270 nan 0.000 0.444 399 A N 1.031 123.878 122.820 0.044 0.000 1.969 399 A HA -0.160 4.160 4.320 0.000 0.000 0.218 399 A C 1.477 179.191 177.584 0.216 0.000 1.169 399 A CA 1.480 53.591 52.037 0.124 0.000 0.635 399 A CB -0.217 18.836 19.000 0.088 0.000 0.810 399 A HN 0.141 nan 8.150 nan 0.000 0.445 400 D N 0.248 120.762 120.400 0.189 0.000 2.084 400 D HA -0.128 4.512 4.640 0.000 0.000 0.194 400 D C 1.961 178.363 176.300 0.170 0.000 0.990 400 D CA 1.036 55.165 54.000 0.215 0.000 0.826 400 D CB -0.262 40.740 40.800 0.336 0.000 0.971 400 D HN 0.300 nan 8.370 nan 0.000 0.453 401 I N 0.621 121.291 120.570 0.167 0.000 2.151 401 I HA -0.305 3.865 4.170 0.000 0.000 0.243 401 I C 2.414 178.589 176.117 0.097 0.000 1.080 401 I CA 1.158 62.508 61.300 0.083 0.000 1.339 401 I CB -1.213 36.837 38.000 0.084 0.000 1.039 401 I HN 0.140 nan 8.210 nan 0.000 0.409 402 Y N 1.990 122.351 120.300 0.101 0.000 2.207 402 Y HA -0.224 4.326 4.550 0.000 0.000 0.287 402 Y C 2.530 178.565 175.900 0.224 0.000 1.156 402 Y CA 1.992 60.205 58.100 0.188 0.000 1.182 402 Y CB -0.248 38.306 38.460 0.156 0.000 0.979 402 Y HN 0.106 nan 8.280 nan 0.000 0.521 403 A N 0.533 123.449 122.820 0.161 0.000 1.897 403 A HA -0.160 4.160 4.320 0.000 0.000 0.215 403 A C 2.435 180.069 177.584 0.083 0.000 1.181 403 A CA 1.469 53.592 52.037 0.144 0.000 0.620 403 A CB -0.880 18.288 19.000 0.279 0.000 0.821 403 A HN 0.659 nan 8.150 nan 0.000 0.443 404 M N 0.039 119.628 119.600 -0.018 0.000 2.149 404 M HA -0.135 4.346 4.480 0.000 0.000 0.261 404 M C 2.006 178.141 176.300 -0.276 0.000 1.064 404 M CA 1.887 57.086 55.300 -0.167 0.000 1.102 404 M CB -0.416 32.000 32.600 -0.307 0.000 1.369 404 M HN 0.416 nan 8.290 nan 0.000 0.408 405 G N 0.625 109.303 108.800 -0.203 0.000 2.446 405 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 405 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 405 G C 1.395 176.527 174.900 0.387 0.000 1.168 405 G CA 1.001 46.054 45.100 -0.079 0.000 0.771 405 G HN 0.484 nan 8.290 nan 0.000 0.551 406 L N 0.162 121.592 121.223 0.346 0.000 2.131 406 L HA -0.097 4.243 4.340 0.000 0.000 0.210 406 L C 2.971 180.105 176.870 0.439 0.000 1.092 406 L CA 0.381 55.373 54.840 0.254 0.000 0.759 406 L CB -0.451 41.530 42.059 -0.130 0.000 0.903 406 L HN 0.117 nan 8.230 nan 0.000 0.435 407 V N -0.328 119.831 119.914 0.409 0.000 2.244 407 V HA -0.294 3.826 4.120 0.000 0.000 0.244 407 V C 2.247 178.654 176.094 0.521 0.000 1.042 407 V CA 1.887 64.460 62.300 0.455 0.000 1.006 407 V CB -0.581 31.445 31.823 0.338 0.000 0.641 407 V HN 0.278 nan 8.190 nan 0.000 0.446 408 F N -1.305 118.771 119.950 0.210 0.000 2.147 408 F HA -0.344 4.183 4.527 0.000 0.000 0.301 408 F C 2.312 178.218 175.800 0.177 0.000 1.084 408 F CA 1.943 60.014 58.000 0.118 0.000 1.268 408 F CB -0.373 38.648 39.000 0.034 0.000 1.009 408 F HN 0.340 nan 8.300 nan 0.000 0.486 409 W N 1.829 123.353 121.300 0.374 0.000 2.358 409 W HA -0.197 4.463 4.660 0.000 0.000 0.303 409 W C 2.188 178.880 176.519 0.288 0.000 1.208 409 W CA 1.934 59.515 57.345 0.394 0.000 1.274 409 W CB -0.358 29.414 29.460 0.521 0.000 1.138 409 W HN 0.026 nan 8.180 nan 0.000 0.515 410 E N 0.020 120.469 120.200 0.416 0.000 2.110 410 E HA -0.237 4.113 4.350 0.000 0.000 0.193 410 E C 2.077 178.700 176.600 0.039 0.000 0.988 410 E CA 1.748 58.252 56.400 0.174 0.000 0.804 410 E CB -0.443 29.514 29.700 0.429 0.000 0.745 410 E HN 0.407 nan 8.360 nan 0.000 0.458 411 I N 1.284 121.894 120.570 0.067 0.000 2.133 411 I HA -0.230 3.940 4.170 0.000 0.000 0.238 411 I C 2.675 178.675 176.117 -0.195 0.000 1.074 411 I CA 0.913 62.195 61.300 -0.030 0.000 1.342 411 I CB -0.462 37.506 38.000 -0.053 0.000 1.053 411 I HN 0.051 nan 8.210 nan 0.000 0.404 412 A N 0.882 123.496 122.820 -0.344 0.000 1.892 412 A HA -0.296 4.024 4.320 0.000 0.000 0.218 412 A C 2.390 179.637 177.584 -0.560 0.000 1.188 412 A CA 2.046 53.664 52.037 -0.698 0.000 0.631 412 A CB -0.871 17.361 19.000 -1.280 0.000 0.822 412 A HN 0.366 nan 8.150 nan 0.000 0.447 413 R N -0.739 119.560 120.500 -0.335 0.000 2.332 413 R HA -0.110 4.230 4.340 0.000 0.000 0.239 413 R C 0.900 177.155 176.300 -0.074 0.000 1.160 413 R CA 1.193 57.231 56.100 -0.104 0.000 1.020 413 R CB -0.079 29.917 30.300 -0.507 0.000 0.859 413 R HN 0.434 nan 8.270 nan 0.000 0.478 414 R N -1.191 119.233 120.500 -0.126 0.000 2.596 414 R HA 0.109 4.449 4.340 0.000 0.000 0.369 414 R C -0.560 175.653 176.300 -0.145 0.000 1.042 414 R CA -0.195 55.848 56.100 -0.095 0.000 1.120 414 R CB 0.573 30.824 30.300 -0.081 0.000 1.353 414 R HN 0.069 nan 8.270 nan 0.000 0.564 415 C N 2.073 121.270 119.300 -0.172 0.000 2.322 415 C HA 0.291 4.751 4.460 0.000 0.000 0.343 415 C C 0.964 175.894 174.990 -0.100 0.000 1.190 415 C CA -0.109 58.800 59.018 -0.182 0.000 1.704 415 C CB -0.363 27.211 27.740 -0.277 0.000 2.293 415 C HN 0.327 nan 8.230 nan 0.000 0.523 416 S N 6.649 122.289 115.700 -0.100 0.000 2.411 416 S HA 0.479 4.949 4.470 0.000 0.000 0.304 416 S C -0.234 174.361 174.600 -0.007 0.000 1.098 416 S CA -0.368 57.820 58.200 -0.020 0.000 1.068 416 S CB -0.357 62.766 63.200 -0.129 0.000 1.032 416 S HN 0.722 nan 8.310 nan 0.000 0.511 417 I N 3.723 124.305 120.570 0.021 0.000 2.392 417 I HA 0.357 4.527 4.170 0.000 0.000 0.295 417 I C 1.373 177.506 176.117 0.026 0.000 0.985 417 I CA -0.461 60.843 61.300 0.006 0.000 1.221 417 I CB 1.371 39.370 38.000 -0.001 0.000 1.366 417 I HN 0.806 nan 8.210 nan 0.000 0.467 418 G N 4.261 113.068 108.800 0.013 0.000 2.269 418 G HA2 -0.242 3.718 3.960 0.000 0.000 0.277 418 G HA3 -0.242 3.718 3.960 0.000 0.000 0.277 418 G C 1.023 175.940 174.900 0.027 0.000 1.008 418 G CA 0.862 45.971 45.100 0.015 0.000 0.774 418 G HN 1.460 nan 8.290 nan 0.000 0.511 419 G N -1.104 107.725 108.800 0.047 0.000 2.258 419 G HA2 -0.182 3.778 3.960 0.000 0.000 0.233 419 G HA3 -0.182 3.778 3.960 0.000 0.000 0.233 419 G C 0.659 175.624 174.900 0.108 0.000 1.006 419 G CA 0.499 45.642 45.100 0.072 0.000 0.620 419 G HN 2.079 nan 8.290 nan 0.000 0.511 420 I N 0.133 120.746 120.570 0.072 0.000 2.499 420 I HA 0.834 5.004 4.170 0.000 0.000 0.296 420 I C 0.155 176.329 176.117 0.094 0.000 0.992 420 I CA -0.468 60.840 61.300 0.014 0.000 1.297 420 I CB 1.383 39.384 38.000 0.002 0.000 1.410 420 I HN 0.527 nan 8.210 nan 0.000 0.507 421 H N 1.865 120.940 119.070 0.009 0.000 2.984 421 H HA 0.418 4.974 4.556 0.000 0.000 0.298 421 H C -1.717 173.614 175.328 0.005 0.000 1.378 421 H CA -0.904 55.152 56.048 0.014 0.000 1.241 421 H CB 0.763 30.514 29.762 -0.019 0.000 1.894 421 H HN 0.644 nan 8.280 nan 0.000 0.511 422 E N 1.068 121.331 120.200 0.105 0.000 2.342 422 E HA 0.221 4.571 4.350 0.000 0.000 0.257 422 E C -0.256 176.395 176.600 0.085 0.000 1.150 422 E CA -0.287 56.122 56.400 0.015 0.000 0.926 422 E CB 0.670 30.364 29.700 -0.009 0.000 1.074 422 E HN 0.642 nan 8.360 nan 0.000 0.449 423 D N -0.613 119.778 120.400 -0.014 0.000 2.340 423 D HA 0.072 4.712 4.640 0.000 0.000 0.251 423 D C -0.784 175.464 176.300 -0.087 0.000 1.080 423 D CA -0.645 53.357 54.000 0.003 0.000 0.971 423 D CB 0.166 40.951 40.800 -0.026 0.000 1.137 423 D HN 0.378 nan 8.370 nan 0.000 0.475 424 Y N 0.512 120.743 120.300 -0.116 0.000 2.511 424 Y HA 0.238 4.788 4.550 0.000 0.000 0.332 424 Y C -0.423 175.387 175.900 -0.150 0.000 1.177 424 Y CA 0.719 58.734 58.100 -0.142 0.000 1.422 424 Y CB 0.448 38.807 38.460 -0.168 0.000 1.271 424 Y HN 0.214 nan 8.280 nan 0.000 0.550 425 Q N 5.182 124.161 119.800 -1.370 0.000 2.418 425 Q HA 0.395 4.735 4.340 0.000 0.000 0.282 425 Q C -1.351 174.275 176.000 -0.623 0.000 1.044 425 Q CA -0.882 54.413 55.803 -0.847 0.000 0.813 425 Q CB 2.454 30.651 28.738 -0.902 0.000 1.428 425 Q HN 0.820 nan 8.270 nan 0.000 0.402 426 L N 2.102 123.319 121.223 -0.010 0.000 2.399 426 L HA 0.420 4.760 4.340 0.000 0.000 0.266 426 L C -2.054 174.940 176.870 0.207 0.000 1.114 426 L CA -1.739 53.256 54.840 0.258 0.000 0.804 426 L CB 0.668 42.937 42.059 0.349 0.000 1.146 426 L HN 0.257 nan 8.230 nan 0.000 0.451 427 P HA -0.048 nan 4.420 nan 0.000 0.265 427 P C -0.837 176.246 177.300 -0.361 0.000 1.187 427 P CA 0.349 63.129 63.100 -0.534 0.000 0.766 427 P CB 0.061 31.334 31.700 -0.712 0.000 0.820 428 Y N -0.443 119.607 120.300 -0.417 0.000 4.538 428 Y HA -0.320 4.230 4.550 0.000 0.000 0.225 428 Y C 1.479 177.242 175.900 -0.228 0.000 1.074 428 Y CA 0.684 58.580 58.100 -0.341 0.000 1.942 428 Y CB -3.172 35.114 38.460 -0.290 0.000 1.618 428 Y HN 0.500 nan 8.280 nan 0.000 0.642 429 Y N 0.579 120.854 120.300 -0.042 0.000 2.365 429 Y HA -0.208 4.342 4.550 0.000 0.000 0.287 429 Y C 1.781 177.697 175.900 0.027 0.000 1.162 429 Y CA 1.517 59.633 58.100 0.028 0.000 1.260 429 Y CB -0.324 38.170 38.460 0.056 0.000 0.976 429 Y HN 0.383 nan 8.280 nan 0.000 0.548 430 D N 0.025 119.926 120.400 -0.832 0.000 2.389 430 D HA 0.028 4.668 4.640 0.000 0.000 0.206 430 D C 0.811 176.942 176.300 -0.281 0.000 1.055 430 D CA 0.252 53.888 54.000 -0.606 0.000 0.856 430 D CB -0.384 39.881 40.800 -0.891 0.000 0.957 430 D HN 0.555 nan 8.370 nan 0.000 0.509 431 L N 0.617 121.716 121.223 -0.206 0.000 3.218 431 L HA 0.453 4.793 4.340 0.000 0.000 0.279 431 L C -0.673 176.147 176.870 -0.082 0.000 1.287 431 L CA -0.407 54.363 54.840 -0.116 0.000 1.024 431 L CB 1.359 43.364 42.059 -0.090 0.000 1.409 431 L HN -0.193 nan 8.230 nan 0.000 0.580 432 V N -0.716 119.163 119.914 -0.059 0.000 3.174 432 V HA 0.288 4.408 4.120 0.000 0.000 0.280 432 V C -2.377 173.713 176.094 -0.006 0.000 1.554 432 V CA -0.890 61.385 62.300 -0.042 0.000 1.016 432 V CB 3.045 34.836 31.823 -0.053 0.000 1.197 432 V HN 0.047 nan 8.190 nan 0.000 0.453 433 P HA 0.249 nan 4.420 nan 0.000 0.272 433 P C -0.594 176.728 177.300 0.036 0.000 1.240 433 P CA -0.098 63.011 63.100 0.015 0.000 0.791 433 P CB 0.488 32.190 31.700 0.005 0.000 0.978 434 S N 1.886 117.615 115.700 0.048 0.000 2.481 434 S HA 0.124 4.594 4.470 0.000 0.000 0.282 434 S C -0.010 174.618 174.600 0.047 0.000 1.243 434 S CA 0.315 58.553 58.200 0.063 0.000 1.078 434 S CB -1.129 62.110 63.200 0.065 0.000 0.916 434 S HN 0.696 nan 8.310 nan 0.000 0.495 435 D N 3.800 124.231 120.400 0.052 0.000 3.585 435 D HA -0.089 4.551 4.640 0.000 0.000 0.251 435 D C -2.652 173.662 176.300 0.024 0.000 1.065 435 D CA -0.274 53.749 54.000 0.038 0.000 1.048 435 D CB -0.501 40.315 40.800 0.027 0.000 0.952 435 D HN 0.357 nan 8.370 nan 0.000 0.421 436 P HA 0.273 nan 4.420 nan 0.000 0.272 436 P C -0.432 176.864 177.300 -0.006 0.000 1.240 436 P CA -0.392 62.706 63.100 -0.003 0.000 0.791 436 P CB 0.698 32.387 31.700 -0.019 0.000 0.978 437 S N -0.729 114.959 115.700 -0.020 0.000 2.537 437 S HA 0.253 4.723 4.470 0.000 0.000 0.301 437 S C 1.024 175.605 174.600 -0.031 0.000 1.092 437 S CA -0.772 57.418 58.200 -0.017 0.000 1.048 437 S CB 0.937 64.127 63.200 -0.016 0.000 1.053 437 S HN 0.129 nan 8.310 nan 0.000 0.501 438 V N 1.432 121.332 119.914 -0.024 0.000 2.527 438 V HA -0.209 3.911 4.120 0.000 0.000 0.255 438 V C 2.552 178.614 176.094 -0.053 0.000 1.081 438 V CA 2.437 64.716 62.300 -0.035 0.000 1.092 438 V CB -1.277 30.534 31.823 -0.020 0.000 0.673 438 V HN 1.037 nan 8.190 nan 0.000 0.470 439 E N 0.240 120.413 120.200 -0.045 0.000 2.033 439 E HA -0.189 4.161 4.350 0.000 0.000 0.189 439 E C 2.253 178.812 176.600 -0.069 0.000 0.979 439 E CA 1.136 57.505 56.400 -0.051 0.000 0.802 439 E CB -0.057 29.621 29.700 -0.037 0.000 0.763 439 E HN 0.724 nan 8.360 nan 0.000 0.449 440 E N -0.036 120.124 120.200 -0.067 0.000 2.118 440 E HA -0.213 4.137 4.350 0.000 0.000 0.195 440 E C 2.098 178.622 176.600 -0.127 0.000 0.992 440 E CA 0.971 57.322 56.400 -0.082 0.000 0.804 440 E CB -0.038 29.622 29.700 -0.066 0.000 0.741 440 E HN 0.314 nan 8.360 nan 0.000 0.458 441 M N 0.362 119.878 119.600 -0.141 0.000 2.073 441 M HA -0.099 4.381 4.480 0.000 0.000 0.259 441 M C 2.374 178.541 176.300 -0.223 0.000 1.079 441 M CA 1.387 56.554 55.300 -0.221 0.000 1.131 441 M CB -1.006 31.480 32.600 -0.189 0.000 1.316 441 M HN 0.020 nan 8.290 nan 0.000 0.415 442 R N 0.700 121.105 120.500 -0.158 0.000 2.140 442 R HA -0.258 4.082 4.340 0.000 0.000 0.250 442 R C 2.213 178.432 176.300 -0.135 0.000 1.150 442 R CA 2.407 58.423 56.100 -0.139 0.000 0.966 442 R CB -0.283 29.958 30.300 -0.098 0.000 0.869 442 R HN 0.309 nan 8.270 nan 0.000 0.445 443 K N -0.303 120.025 120.400 -0.120 0.000 2.063 443 K HA -0.128 4.192 4.320 0.000 0.000 0.208 443 K C 1.788 178.315 176.600 -0.121 0.000 1.048 443 K CA 1.832 58.057 56.287 -0.104 0.000 0.928 443 K CB 0.061 32.509 32.500 -0.087 0.000 0.713 443 K HN 0.112 nan 8.250 nan 0.000 0.442 444 V N 0.004 119.818 119.914 -0.167 0.000 2.346 444 V HA -0.145 3.975 4.120 0.000 0.000 0.244 444 V C 2.180 178.159 176.094 -0.193 0.000 1.037 444 V CA 1.290 63.479 62.300 -0.185 0.000 1.029 444 V CB 0.134 31.803 31.823 -0.258 0.000 0.663 444 V HN 0.154 nan 8.190 nan 0.000 0.454 445 V N -1.291 118.467 119.914 -0.261 0.000 2.591 445 V HA -0.158 3.962 4.120 0.000 0.000 0.249 445 V C 2.226 178.238 176.094 -0.136 0.000 1.053 445 V CA 1.847 64.017 62.300 -0.217 0.000 1.068 445 V CB -0.119 31.524 31.823 -0.300 0.000 0.689 445 V HN 0.621 nan 8.190 nan 0.000 0.462 446 C N -1.014 118.208 119.300 -0.130 0.000 2.520 446 C HA 0.114 4.574 4.460 0.000 0.000 0.291 446 C C 2.470 177.418 174.990 -0.070 0.000 1.364 446 C CA 0.028 58.989 59.018 -0.096 0.000 1.781 446 C CB 0.018 27.698 27.740 -0.099 0.000 2.171 446 C HN 0.570 nan 8.230 nan 0.000 0.516 447 E N 1.009 121.166 120.200 -0.072 0.000 2.013 447 E HA -0.147 4.203 4.350 0.000 0.000 0.194 447 E C 2.099 178.669 176.600 -0.049 0.000 0.973 447 E CA 0.747 57.114 56.400 -0.056 0.000 0.842 447 E CB -0.272 29.394 29.700 -0.056 0.000 0.801 447 E HN 0.502 nan 8.360 nan 0.000 0.476 448 Q N 0.681 120.447 119.800 -0.056 0.000 2.325 448 Q HA -0.188 4.152 4.340 0.000 0.000 0.211 448 Q C 0.033 176.012 176.000 -0.036 0.000 0.988 448 Q CA 0.820 56.594 55.803 -0.047 0.000 0.887 448 Q CB -0.169 28.534 28.738 -0.058 0.000 0.915 448 Q HN 0.168 nan 8.270 nan 0.000 0.440 449 K N 0.086 120.461 120.400 -0.041 0.000 3.077 449 K HA -0.196 4.124 4.320 0.000 0.000 0.264 449 K C -0.877 175.723 176.600 0.001 0.000 1.008 449 K CA 0.108 56.385 56.287 -0.017 0.000 0.740 449 K CB -1.475 31.026 32.500 0.001 0.000 1.273 449 K HN 0.247 nan 8.250 nan 0.000 0.477 450 L N 0.067 121.279 121.223 -0.018 0.000 2.399 450 L HA 0.500 4.840 4.340 0.000 0.000 0.265 450 L C 0.532 177.423 176.870 0.035 0.000 1.089 450 L CA -0.841 53.998 54.840 -0.001 0.000 0.802 450 L CB 1.163 43.209 42.059 -0.021 0.000 1.180 450 L HN 0.023 nan 8.230 nan 0.000 0.454 451 R N 0.516 121.000 120.500 -0.027 0.000 2.855 451 R HA 0.542 4.882 4.340 0.000 0.000 0.266 451 R C -2.570 173.437 176.300 -0.490 0.000 1.034 451 R CA -2.135 53.815 56.100 -0.249 0.000 0.944 451 R CB 0.980 31.171 30.300 -0.181 0.000 1.219 451 R HN 0.210 nan 8.270 nan 0.000 0.474 452 P HA 0.093 nan 4.420 nan 0.000 0.267 452 P C -0.898 176.151 177.300 -0.419 0.000 1.200 452 P CA -0.239 62.210 63.100 -1.085 0.000 0.772 452 P CB 0.428 30.887 31.700 -2.067 0.000 0.855 453 N N 1.987 120.588 118.700 -0.165 0.000 2.458 453 N HA 0.142 4.882 4.740 0.000 0.000 0.270 453 N C -0.608 175.001 175.510 0.166 0.000 1.102 453 N CA -0.055 53.013 53.050 0.030 0.000 0.967 453 N CB -0.090 38.398 38.487 0.002 0.000 1.078 453 N HN 0.256 nan 8.380 nan 0.000 0.471 454 I N 5.067 125.694 120.570 0.095 0.000 2.379 454 I HA 0.198 4.368 4.170 0.000 0.000 0.290 454 I C -1.752 174.145 176.117 -0.367 0.000 1.063 454 I CA -1.811 59.424 61.300 -0.108 0.000 1.351 454 I CB 0.798 38.844 38.000 0.078 0.000 1.410 454 I HN 0.449 nan 8.210 nan 0.000 0.505 455 P HA 0.038 nan 4.420 nan 0.000 0.267 455 P C 0.167 177.206 177.300 -0.435 0.000 1.200 455 P CA 0.043 62.737 63.100 -0.677 0.000 0.772 455 P CB 0.628 31.695 31.700 -1.054 0.000 0.855 456 N N 1.253 119.827 118.700 -0.209 0.000 2.409 456 N HA -0.088 4.652 4.740 0.000 0.000 0.179 456 N C 1.662 177.157 175.510 -0.024 0.000 1.032 456 N CA 0.513 53.513 53.050 -0.084 0.000 0.898 456 N CB -0.239 38.220 38.487 -0.046 0.000 0.971 456 N HN 0.308 nan 8.380 nan 0.000 0.441 457 R N -0.509 119.968 120.500 -0.039 0.000 2.127 457 R HA -0.135 4.205 4.340 0.000 0.000 0.238 457 R C 0.569 177.024 176.300 0.259 0.000 1.134 457 R CA 1.237 57.392 56.100 0.091 0.000 0.975 457 R CB -0.303 30.066 30.300 0.114 0.000 0.865 457 R HN 0.273 nan 8.270 nan 0.000 0.447 458 W N 1.130 122.428 121.300 -0.002 0.000 3.109 458 W HA -0.003 4.657 4.660 -0.000 0.000 0.242 458 W C 1.152 177.667 176.519 -0.005 0.000 1.318 458 W CA -0.032 57.307 57.345 -0.009 0.000 1.491 458 W CB -0.264 29.192 29.460 -0.006 0.000 1.120 458 W HN 0.254 nan 8.180 nan 0.000 0.715 459 Q N -1.059 118.858 119.800 0.195 0.000 2.396 459 Q HA 0.031 4.371 4.340 0.000 0.000 0.209 459 Q C 2.033 178.082 176.000 0.081 0.000 0.906 459 Q CA 0.442 56.313 55.803 0.113 0.000 0.927 459 Q CB -0.275 28.509 28.738 0.076 0.000 1.069 459 Q HN 0.126 nan 8.270 nan 0.000 0.523 460 S N 1.124 116.878 115.700 0.090 0.000 2.392 460 S HA -0.152 4.318 4.470 0.000 0.000 0.225 460 S C 1.436 176.058 174.600 0.036 0.000 1.041 460 S CA 1.515 59.751 58.200 0.059 0.000 1.100 460 S CB -0.421 62.819 63.200 0.066 0.000 1.029 460 S HN 0.668 nan 8.310 nan 0.000 0.424 461 C N 0.558 119.875 119.300 0.027 0.000 2.486 461 C HA 0.750 5.210 4.460 0.000 0.000 0.348 461 C C 1.548 176.535 174.990 -0.005 0.000 1.203 461 C CA -0.816 58.203 59.018 0.002 0.000 1.911 461 C CB 1.464 29.193 27.740 -0.018 0.000 2.340 461 C HN 0.459 nan 8.230 nan 0.000 0.511 462 E N 1.580 121.771 120.200 -0.014 0.000 2.049 462 E HA -0.115 4.235 4.350 0.000 0.000 0.198 462 E C 2.120 178.697 176.600 -0.038 0.000 1.007 462 E CA 2.678 59.066 56.400 -0.019 0.000 0.809 462 E CB -0.620 29.067 29.700 -0.021 0.000 0.749 462 E HN 0.895 nan 8.360 nan 0.000 0.450 463 A N 0.381 123.165 122.820 -0.061 0.000 1.859 463 A HA -0.206 4.114 4.320 0.000 0.000 0.217 463 A C 2.165 179.674 177.584 -0.125 0.000 1.198 463 A CA 1.869 53.848 52.037 -0.097 0.000 0.629 463 A CB -0.970 17.959 19.000 -0.117 0.000 0.830 463 A HN 0.364 nan 8.150 nan 0.000 0.446 464 L N -0.774 120.368 121.223 -0.136 0.000 2.131 464 L HA -0.076 4.264 4.340 0.000 0.000 0.210 464 L C 2.515 179.361 176.870 -0.041 0.000 1.092 464 L CA 1.789 56.522 54.840 -0.179 0.000 0.759 464 L CB -1.119 40.829 42.059 -0.184 0.000 0.903 464 L HN 0.382 nan 8.230 nan 0.000 0.435 465 R N -1.622 118.878 120.500 0.001 0.000 2.073 465 R HA -0.079 4.261 4.340 0.000 0.000 0.229 465 R C 2.262 178.568 176.300 0.010 0.000 1.120 465 R CA 1.000 57.122 56.100 0.037 0.000 0.967 465 R CB -0.281 30.038 30.300 0.031 0.000 0.862 465 R HN 0.128 nan 8.270 nan 0.000 0.436 466 V N 0.817 120.717 119.914 -0.022 0.000 2.287 466 V HA -0.327 3.793 4.120 0.000 0.000 0.248 466 V C 2.342 178.414 176.094 -0.037 0.000 1.053 466 V CA 1.631 63.913 62.300 -0.029 0.000 1.027 466 V CB -0.367 31.430 31.823 -0.045 0.000 0.646 466 V HN 0.321 nan 8.190 nan 0.000 0.447 467 M N -0.097 119.458 119.600 -0.075 0.000 2.065 467 M HA -0.186 4.294 4.480 0.000 0.000 0.259 467 M C 2.491 178.778 176.300 -0.022 0.000 1.071 467 M CA 2.466 57.714 55.300 -0.087 0.000 1.109 467 M CB -1.613 30.859 32.600 -0.214 0.000 1.313 467 M HN 0.405 nan 8.290 nan 0.000 0.408 468 A N -0.071 122.767 122.820 0.031 0.000 1.986 468 A HA -0.249 4.071 4.320 0.000 0.000 0.220 468 A C 2.301 179.879 177.584 -0.011 0.000 1.171 468 A CA 2.300 54.406 52.037 0.114 0.000 0.640 468 A CB -0.748 18.402 19.000 0.250 0.000 0.811 468 A HN 0.556 nan 8.150 nan 0.000 0.451 469 K N -0.393 119.995 120.400 -0.019 0.000 2.001 469 K HA -0.037 4.283 4.320 0.000 0.000 0.208 469 K C 1.823 178.350 176.600 -0.122 0.000 1.048 469 K CA 1.440 57.697 56.287 -0.050 0.000 0.932 469 K CB -0.333 32.156 32.500 -0.019 0.000 0.715 469 K HN 0.439 nan 8.250 nan 0.000 0.437 470 I N 0.957 121.474 120.570 -0.089 0.000 2.185 470 I HA -0.374 3.796 4.170 0.000 0.000 0.246 470 I C 2.477 178.426 176.117 -0.281 0.000 1.088 470 I CA 1.523 62.761 61.300 -0.103 0.000 1.347 470 I CB -0.163 37.869 38.000 0.052 0.000 1.041 470 I HN 0.318 nan 8.210 nan 0.000 0.415 471 M N -0.321 119.058 119.600 -0.369 0.000 2.073 471 M HA -0.260 4.220 4.480 0.000 0.000 0.258 471 M C 2.449 178.053 176.300 -1.160 0.000 1.070 471 M CA 2.023 56.773 55.300 -0.917 0.000 1.103 471 M CB -0.393 31.622 32.600 -0.976 0.000 1.321 471 M HN 0.058 nan 8.290 nan 0.000 0.405 472 R N -0.014 120.086 120.500 -0.668 0.000 2.091 472 R HA -0.137 4.203 4.340 0.000 0.000 0.238 472 R C 1.192 177.099 176.300 -0.655 0.000 1.136 472 R CA 1.281 57.115 56.100 -0.444 0.000 0.959 472 R CB -0.421 29.764 30.300 -0.191 0.000 0.856 472 R HN 0.518 nan 8.270 nan 0.000 0.437 473 E N -0.661 119.183 120.200 -0.593 0.000 2.321 473 E HA -0.017 4.333 4.350 0.000 0.000 0.189 473 E C 0.565 176.883 176.600 -0.469 0.000 1.125 473 E CA -0.270 55.709 56.400 -0.703 0.000 1.005 473 E CB 0.189 29.733 29.700 -0.260 0.000 1.140 473 E HN 0.305 nan 8.360 nan 0.000 0.457 474 C N -1.010 118.016 119.300 -0.456 0.000 3.484 474 C HA 0.096 4.556 4.460 0.000 0.000 0.543 474 C C 1.065 176.127 174.990 0.119 0.000 1.395 474 C CA -0.500 58.396 59.018 -0.203 0.000 2.412 474 C CB -0.068 27.468 27.740 -0.341 0.000 3.532 474 C HN 0.640 nan 8.230 nan 0.000 0.584 475 W N 0.815 122.051 121.300 -0.106 0.000 3.256 475 W HA 0.332 4.992 4.660 -0.000 0.000 0.269 475 W C 0.475 177.104 176.519 0.183 0.000 1.310 475 W CA -1.209 56.197 57.345 0.102 0.000 1.673 475 W CB -1.554 27.923 29.460 0.029 0.000 1.115 475 W HN 0.391 nan 8.180 nan 0.000 0.686 476 Y N 0.740 121.224 120.300 0.308 0.000 2.811 476 Y HA 0.012 4.562 4.550 0.000 0.000 0.334 476 Y C 1.855 177.840 175.900 0.142 0.000 1.247 476 Y CA 0.111 58.319 58.100 0.180 0.000 1.526 476 Y CB 0.661 39.188 38.460 0.111 0.000 1.284 476 Y HN -0.067 nan 8.280 nan 0.000 0.586 477 A N 2.991 125.965 122.820 0.256 0.000 2.070 477 A HA -0.188 4.132 4.320 0.000 0.000 0.220 477 A C 1.050 178.672 177.584 0.064 0.000 1.159 477 A CA 0.964 53.064 52.037 0.104 0.000 0.656 477 A CB -0.279 18.753 19.000 0.053 0.000 0.800 477 A HN 0.710 nan 8.150 nan 0.000 0.453 478 N N 0.319 119.075 118.700 0.093 0.000 2.527 478 N HA 0.251 4.991 4.740 0.000 0.000 0.236 478 N C 1.152 176.713 175.510 0.085 0.000 0.999 478 N CA 0.476 53.551 53.050 0.042 0.000 0.935 478 N CB 0.923 39.401 38.487 -0.015 0.000 1.132 478 N HN 0.097 nan 8.380 nan 0.000 0.511 479 G N 2.880 111.711 108.800 0.053 0.000 2.507 479 G HA2 -0.315 3.645 3.960 0.000 0.000 0.221 479 G HA3 -0.315 3.645 3.960 0.000 0.000 0.221 479 G C 1.245 176.180 174.900 0.058 0.000 1.119 479 G CA 1.107 46.243 45.100 0.060 0.000 0.751 479 G HN 0.670 nan 8.290 nan 0.000 0.574 480 A N 0.393 123.230 122.820 0.028 0.000 2.172 480 A HA 0.455 4.775 4.320 0.000 0.000 0.216 480 A C 2.515 180.125 177.584 0.044 0.000 1.154 480 A CA 1.809 53.858 52.037 0.020 0.000 0.701 480 A CB -0.265 18.735 19.000 -0.001 0.000 0.789 480 A HN 0.773 nan 8.150 nan 0.000 0.465 481 A N -0.568 122.298 122.820 0.077 0.000 2.195 481 A HA 0.254 4.574 4.320 0.000 0.000 0.210 481 A C 1.253 179.043 177.584 0.344 0.000 1.165 481 A CA -0.287 51.815 52.037 0.109 0.000 0.806 481 A CB -0.004 18.919 19.000 -0.127 0.000 0.847 481 A HN 0.504 nan 8.150 nan 0.000 0.482 482 R N -0.597 120.084 120.500 0.301 0.000 2.707 482 R HA 0.451 4.791 4.340 0.000 0.000 0.270 482 R C -0.570 175.799 176.300 0.115 0.000 1.083 482 R CA -0.330 55.898 56.100 0.214 0.000 1.182 482 R CB 0.313 30.704 30.300 0.151 0.000 1.084 482 R HN 0.294 nan 8.270 nan 0.000 0.528 483 L N 0.632 121.884 121.223 0.050 0.000 2.418 483 L HA 0.194 4.534 4.340 0.000 0.000 0.265 483 L C 0.859 177.750 176.870 0.035 0.000 1.143 483 L CA -0.311 54.549 54.840 0.034 0.000 0.809 483 L CB 1.005 43.063 42.059 -0.001 0.000 1.124 483 L HN 0.737 nan 8.230 nan 0.000 0.456 484 T N -1.207 113.371 114.554 0.040 0.000 2.913 484 T HA 0.377 4.727 4.350 0.000 0.000 0.287 484 T C 1.057 175.790 174.700 0.055 0.000 1.008 484 T CA -0.272 61.861 62.100 0.055 0.000 1.067 484 T CB 1.608 70.507 68.868 0.051 0.000 0.996 484 T HN 0.654 nan 8.240 nan 0.000 0.513 485 A N 1.960 124.831 122.820 0.084 0.000 2.024 485 A HA 0.021 4.341 4.320 0.000 0.000 0.220 485 A C 2.187 179.794 177.584 0.038 0.000 1.164 485 A CA 1.061 53.120 52.037 0.037 0.000 0.643 485 A CB -0.916 18.075 19.000 -0.016 0.000 0.806 485 A HN 0.900 nan 8.150 nan 0.000 0.451 486 L N -1.480 119.774 121.223 0.051 0.000 2.072 486 L HA -0.142 4.198 4.340 0.000 0.000 0.205 486 L C 2.754 179.648 176.870 0.041 0.000 1.079 486 L CA 1.610 56.477 54.840 0.044 0.000 0.752 486 L CB -0.254 41.832 42.059 0.045 0.000 0.906 486 L HN 0.396 nan 8.230 nan 0.000 0.436 487 R N 0.692 121.216 120.500 0.040 0.000 2.080 487 R HA -0.173 4.167 4.340 0.000 0.000 0.236 487 R C 2.060 178.383 176.300 0.039 0.000 1.137 487 R CA 1.889 58.011 56.100 0.035 0.000 0.943 487 R CB -0.789 29.531 30.300 0.033 0.000 0.846 487 R HN 0.320 nan 8.270 nan 0.000 0.431 488 I N 0.939 121.535 120.570 0.045 0.000 2.118 488 I HA -0.336 3.834 4.170 0.000 0.000 0.241 488 I C 2.483 178.647 176.117 0.078 0.000 1.070 488 I CA 1.618 62.960 61.300 0.071 0.000 1.327 488 I CB -0.531 37.519 38.000 0.083 0.000 1.034 488 I HN 0.240 nan 8.210 nan 0.000 0.405 489 K N 1.636 122.078 120.400 0.070 0.000 2.211 489 K HA -0.247 4.073 4.320 0.000 0.000 0.204 489 K C 1.995 178.622 176.600 0.044 0.000 1.047 489 K CA 1.656 57.981 56.287 0.062 0.000 0.935 489 K CB -0.076 32.457 32.500 0.055 0.000 0.728 489 K HN 0.296 nan 8.250 nan 0.000 0.452 490 K N -0.190 120.233 120.400 0.039 0.000 2.044 490 K HA -0.074 4.246 4.320 0.000 0.000 0.204 490 K C 2.102 178.715 176.600 0.021 0.000 1.045 490 K CA 1.614 57.918 56.287 0.029 0.000 0.951 490 K CB -0.187 32.330 32.500 0.028 0.000 0.738 490 K HN 0.217 nan 8.250 nan 0.000 0.443 491 T N -0.234 114.333 114.554 0.023 0.000 2.951 491 T HA -0.078 4.272 4.350 0.000 0.000 0.268 491 T C 1.733 176.435 174.700 0.003 0.000 1.073 491 T CA 0.642 62.750 62.100 0.013 0.000 1.134 491 T CB -0.056 68.822 68.868 0.016 0.000 0.884 491 T HN 0.049 nan 8.240 nan 0.000 0.479 492 L N 1.427 122.655 121.223 0.009 0.000 2.217 492 L HA 0.257 4.597 4.340 0.000 0.000 0.211 492 L C 2.859 179.716 176.870 -0.022 0.000 1.107 492 L CA 1.198 56.028 54.840 -0.017 0.000 0.783 492 L CB -1.213 40.839 42.059 -0.011 0.000 0.919 492 L HN 0.416 nan 8.230 nan 0.000 0.442 493 S N -1.334 114.364 115.700 -0.004 0.000 2.371 493 S HA -0.196 4.274 4.470 0.000 0.000 0.224 493 S C 1.945 176.538 174.600 -0.010 0.000 1.029 493 S CA 1.037 59.234 58.200 -0.005 0.000 0.978 493 S CB 0.090 63.295 63.200 0.008 0.000 0.833 493 S HN 0.403 nan 8.310 nan 0.000 0.466 494 Q N 0.829 120.625 119.800 -0.007 0.000 2.079 494 Q HA 0.040 4.380 4.340 0.000 0.000 0.200 494 Q C 2.057 178.047 176.000 -0.018 0.000 0.974 494 Q CA 1.353 57.150 55.803 -0.009 0.000 0.840 494 Q CB -0.696 28.040 28.738 -0.004 0.000 0.898 494 Q HN 0.530 nan 8.270 nan 0.000 0.430 495 L N -0.149 121.059 121.223 -0.025 0.000 2.079 495 L HA -0.144 4.196 4.340 0.000 0.000 0.210 495 L C 2.191 179.036 176.870 -0.041 0.000 1.081 495 L CA 2.201 57.019 54.840 -0.036 0.000 0.752 495 L CB -1.138 40.891 42.059 -0.050 0.000 0.896 495 L HN 0.215 nan 8.230 nan 0.000 0.433 496 S N -1.215 114.460 115.700 -0.042 0.000 2.383 496 S HA -0.241 4.229 4.470 0.000 0.000 0.229 496 S C 1.917 176.497 174.600 -0.034 0.000 1.030 496 S CA 1.716 59.890 58.200 -0.044 0.000 1.002 496 S CB -0.178 62.998 63.200 -0.040 0.000 0.829 496 S HN 0.719 nan 8.310 nan 0.000 0.467 497 Q N -0.364 119.421 119.800 -0.025 0.000 2.163 497 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 497 Q C 2.420 178.408 176.000 -0.021 0.000 0.954 497 Q CA 0.758 56.549 55.803 -0.020 0.000 0.851 497 Q CB -0.197 28.532 28.738 -0.014 0.000 0.928 497 Q HN 0.493 nan 8.270 nan 0.000 0.459 498 Q N 0.925 120.712 119.800 -0.022 0.000 2.112 498 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 498 Q C 1.507 177.492 176.000 -0.025 0.000 0.987 498 Q CA 1.156 56.947 55.803 -0.021 0.000 0.858 498 Q CB -0.119 28.606 28.738 -0.021 0.000 0.905 498 Q HN 0.408 nan 8.270 nan 0.000 0.420 499 E N -0.311 119.870 120.200 -0.032 0.000 2.511 499 E HA 0.072 4.422 4.350 0.000 0.000 0.196 499 E C 0.617 177.197 176.600 -0.032 0.000 1.066 499 E CA 0.555 56.934 56.400 -0.036 0.000 0.871 499 E CB -0.205 29.467 29.700 -0.047 0.000 0.863 499 E HN 0.467 nan 8.360 nan 0.000 0.520 500 G N 2.142 110.926 108.800 -0.027 0.000 2.366 500 G HA2 -0.293 3.667 3.960 0.000 0.000 0.299 500 G HA3 -0.293 3.667 3.960 0.000 0.000 0.299 500 G C 0.300 175.184 174.900 -0.027 0.000 1.020 500 G CA 0.465 45.551 45.100 -0.024 0.000 1.026 500 G HN 0.263 nan 8.290 nan 0.000 0.512 501 I N 0.000 120.551 120.570 -0.031 0.000 2.984 501 I HA 0.000 4.170 4.170 0.000 0.000 0.288 501 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 501 I CB 0.000 37.973 38.000 -0.044 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494