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 1ias_1_D 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 VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIAPN DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG 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 0.000 176.190 176.117 0.122 0.000 1.063 171 I CA 0.000 61.378 61.300 0.130 0.000 1.566 171 I CB 0.000 38.129 38.000 0.215 0.000 1.214 172 S N 2.291 118.045 115.700 0.089 0.000 2.641 172 S HA 0.532 5.003 4.470 0.000 0.000 0.261 172 S C 0.202 174.836 174.600 0.057 0.000 1.257 172 S CA -0.611 57.626 58.200 0.061 0.000 0.983 172 S CB 0.927 64.152 63.200 0.042 0.000 0.990 172 S HN 0.403 nan 8.310 nan 0.000 0.572 173 E N 0.061 120.278 120.200 0.027 0.000 2.467 173 E HA 0.397 4.747 4.350 0.000 0.000 0.264 173 E C 1.458 178.063 176.600 0.008 0.000 1.020 173 E CA 1.319 57.722 56.400 0.005 0.000 0.945 173 E CB -0.402 29.294 29.700 -0.005 0.000 0.942 173 E HN 1.062 nan 8.360 nan 0.000 0.449 174 G N 2.127 110.919 108.800 -0.013 0.000 2.284 174 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 174 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 174 G C 0.564 175.477 174.900 0.022 0.000 0.997 174 G CA 0.586 45.681 45.100 -0.007 0.000 0.621 174 G HN 0.581 nan 8.290 nan 0.000 0.534 175 T N 2.169 116.762 114.554 0.065 0.000 2.928 175 T HA 0.473 4.823 4.350 0.000 0.000 0.305 175 T C 0.802 175.619 174.700 0.195 0.000 1.035 175 T CA 1.054 63.237 62.100 0.139 0.000 1.145 175 T CB 1.102 70.098 68.868 0.214 0.000 0.963 175 T HN 1.052 nan 8.240 nan 0.000 0.545 176 T N 0.772 115.457 114.554 0.218 0.000 2.930 176 T HA 0.481 4.831 4.350 0.000 0.000 0.290 176 T C 1.104 176.022 174.700 0.364 0.000 1.052 176 T CA -1.056 61.209 62.100 0.276 0.000 1.017 176 T CB 1.264 70.208 68.868 0.127 0.000 1.137 176 T HN 0.219 nan 8.240 nan 0.000 0.511 177 L N 1.137 122.620 121.223 0.434 0.000 2.013 177 L HA -0.007 4.333 4.340 0.000 0.000 0.212 177 L C 2.453 179.389 176.870 0.110 0.000 1.073 177 L CA 2.034 57.008 54.840 0.224 0.000 0.753 177 L CB -1.051 41.146 42.059 0.231 0.000 0.890 177 L HN 0.787 nan 8.230 nan 0.000 0.432 178 K N 0.053 120.522 120.400 0.115 0.000 2.034 178 K HA -0.210 4.110 4.320 0.000 0.000 0.214 178 K C 1.905 178.568 176.600 0.106 0.000 1.051 178 K CA 1.973 58.316 56.287 0.092 0.000 0.931 178 K CB -0.626 31.916 32.500 0.069 0.000 0.715 178 K HN 0.459 nan 8.250 nan 0.000 0.446 179 D N 0.215 120.671 120.400 0.092 0.000 2.116 179 D HA -0.193 4.447 4.640 0.000 0.000 0.193 179 D C 1.982 178.352 176.300 0.117 0.000 0.998 179 D CA 1.279 55.332 54.000 0.089 0.000 0.836 179 D CB -0.173 40.671 40.800 0.072 0.000 0.951 179 D HN 0.143 nan 8.370 nan 0.000 0.449 180 L N 0.703 121.968 121.223 0.071 0.000 1.970 180 L HA -0.189 4.151 4.340 0.000 0.000 0.212 180 L C 2.734 179.621 176.870 0.028 0.000 1.071 180 L CA 0.947 55.797 54.840 0.017 0.000 0.751 180 L CB -0.494 41.513 42.059 -0.087 0.000 0.889 180 L HN 0.018 nan 8.230 nan 0.000 0.432 181 I N -1.223 119.362 120.570 0.025 0.000 2.118 181 I HA -0.402 3.768 4.170 0.000 0.000 0.241 181 I C 2.612 178.763 176.117 0.057 0.000 1.070 181 I CA 1.842 63.156 61.300 0.022 0.000 1.327 181 I CB -0.546 37.469 38.000 0.025 0.000 1.034 181 I HN 0.207 nan 8.210 nan 0.000 0.405 182 Y N 1.938 122.235 120.300 -0.005 0.000 2.151 182 Y HA -0.360 4.190 4.550 0.000 0.000 0.284 182 Y C 2.310 178.209 175.900 -0.000 0.000 1.166 182 Y CA 2.015 60.115 58.100 0.000 0.000 1.163 182 Y CB -0.286 38.178 38.460 0.006 0.000 0.974 182 Y HN 0.227 nan 8.280 nan 0.000 0.511 183 D N 0.169 120.676 120.400 0.179 0.000 2.117 183 D HA -0.216 4.424 4.640 0.000 0.000 0.197 183 D C 2.317 178.603 176.300 -0.023 0.000 0.987 183 D CA 2.069 56.124 54.000 0.091 0.000 0.829 183 D CB -0.428 40.440 40.800 0.113 0.000 0.961 183 D HN 0.643 nan 8.370 nan 0.000 0.460 184 M N -0.110 119.477 119.600 -0.023 0.000 2.132 184 M HA -0.073 4.407 4.480 0.000 0.000 0.263 184 M C 2.080 178.340 176.300 -0.066 0.000 1.065 184 M CA 1.384 56.664 55.300 -0.032 0.000 1.122 184 M CB -0.934 31.655 32.600 -0.017 0.000 1.365 184 M HN -0.274 nan 8.290 nan 0.000 0.411 185 T N 1.602 116.095 114.554 -0.102 0.000 2.652 185 T HA -0.124 4.226 4.350 0.000 0.000 0.267 185 T C 1.645 176.230 174.700 -0.193 0.000 1.039 185 T CA 2.380 64.397 62.100 -0.138 0.000 1.153 185 T CB -0.753 68.015 68.868 -0.167 0.000 0.863 185 T HN 0.732 nan 8.240 nan 0.000 0.428 186 T N 0.235 114.589 114.554 -0.333 0.000 3.418 186 T HA 0.399 4.749 4.350 0.000 0.000 0.239 186 T C 0.082 174.683 174.700 -0.165 0.000 0.905 186 T CA -0.433 61.473 62.100 -0.324 0.000 0.929 186 T CB -0.220 68.274 68.868 -0.623 0.000 1.121 186 T HN -0.019 nan 8.240 nan 0.000 0.608 187 S N -0.109 115.528 115.700 -0.105 0.000 2.561 187 S HA 0.590 5.060 4.470 0.000 0.000 0.303 187 S C 1.436 176.015 174.600 -0.035 0.000 1.110 187 S CA -0.698 57.471 58.200 -0.052 0.000 1.034 187 S CB 1.464 64.644 63.200 -0.034 0.000 1.010 187 S HN 0.540 nan 8.310 nan 0.000 0.482 188 G N 1.748 110.535 108.800 -0.023 0.000 2.535 188 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 188 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 188 G C 1.200 176.095 174.900 -0.008 0.000 1.122 188 G CA 0.811 45.903 45.100 -0.014 0.000 0.769 188 G HN 0.653 nan 8.290 nan 0.000 0.549 189 S N 0.194 115.889 115.700 -0.008 0.000 2.382 189 S HA 0.096 4.566 4.470 0.000 0.000 0.228 189 S C 2.330 176.929 174.600 -0.001 0.000 1.027 189 S CA 1.263 59.461 58.200 -0.004 0.000 0.991 189 S CB -0.395 62.803 63.200 -0.003 0.000 0.823 189 S HN 1.253 nan 8.310 nan 0.000 0.469 190 G N 1.319 110.117 108.800 -0.004 0.000 2.220 190 G HA2 -0.344 3.617 3.960 0.000 0.000 0.269 190 G HA3 -0.344 3.617 3.960 0.000 0.000 0.269 190 G C 0.456 175.363 174.900 0.012 0.000 0.977 190 G CA 0.760 45.863 45.100 0.004 0.000 0.634 190 G HN 0.829 nan 8.290 nan 0.000 0.539 191 S N -0.493 115.212 115.700 0.008 0.000 2.646 191 S HA 0.831 5.301 4.470 0.000 0.000 0.273 191 S C 0.790 175.402 174.600 0.020 0.000 1.168 191 S CA 0.192 58.400 58.200 0.013 0.000 1.013 191 S CB 1.702 64.905 63.200 0.006 0.000 1.098 191 S HN 1.577 nan 8.310 nan 0.000 0.544 192 G N -1.049 107.768 108.800 0.029 0.000 3.175 192 G HA2 0.603 4.563 3.960 0.000 0.000 0.255 192 G HA3 0.603 4.563 3.960 0.000 0.000 0.255 192 G C -0.710 174.204 174.900 0.024 0.000 1.352 192 G CA -1.398 43.726 45.100 0.040 0.000 1.037 192 G HN 0.715 nan 8.290 nan 0.000 0.556 193 L N 0.861 122.093 121.223 0.015 0.000 2.483 193 L HA 0.200 4.540 4.340 0.000 0.000 0.275 193 L C -1.970 174.903 176.870 0.004 0.000 1.220 193 L CA -1.110 53.725 54.840 -0.009 0.000 0.833 193 L CB 0.220 42.248 42.059 -0.052 0.000 1.102 193 L HN 0.205 nan 8.230 nan 0.000 0.490 194 P HA 0.071 nan 4.420 nan 0.000 0.271 194 P C 0.435 177.739 177.300 0.006 0.000 1.216 194 P CA -0.457 62.645 63.100 0.004 0.000 0.771 194 P CB 0.677 32.378 31.700 0.001 0.000 0.864 195 L N 3.071 124.304 121.223 0.017 0.000 2.051 195 L HA -0.224 4.116 4.340 0.000 0.000 0.214 195 L C 2.131 179.010 176.870 0.015 0.000 1.076 195 L CA 1.806 56.661 54.840 0.026 0.000 0.758 195 L CB -1.364 40.716 42.059 0.034 0.000 0.890 195 L HN 0.417 nan 8.230 nan 0.000 0.433 196 L N -1.240 119.989 121.223 0.010 0.000 2.083 196 L HA -0.160 4.180 4.340 0.000 0.000 0.209 196 L C 2.313 179.181 176.870 -0.004 0.000 1.083 196 L CA 1.511 56.355 54.840 0.006 0.000 0.752 196 L CB -0.369 41.695 42.059 0.009 0.000 0.899 196 L HN 0.053 nan 8.230 nan 0.000 0.433 197 V N -0.702 119.203 119.914 -0.015 0.000 2.379 197 V HA -0.265 3.855 4.120 0.000 0.000 0.245 197 V C 2.504 178.551 176.094 -0.079 0.000 1.044 197 V CA 1.809 64.083 62.300 -0.043 0.000 1.036 197 V CB -0.721 31.068 31.823 -0.056 0.000 0.664 197 V HN 0.522 nan 8.190 nan 0.000 0.453 198 Q N -0.038 119.725 119.800 -0.062 0.000 2.061 198 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 198 Q C 2.441 178.413 176.000 -0.046 0.000 0.984 198 Q CA 2.167 57.928 55.803 -0.070 0.000 0.846 198 Q CB -0.304 28.427 28.738 -0.012 0.000 0.902 198 Q HN 0.516 nan 8.270 nan 0.000 0.421 199 R N 0.427 120.917 120.500 -0.016 0.000 2.080 199 R HA -0.141 4.199 4.340 0.000 0.000 0.236 199 R C 2.173 178.460 176.300 -0.021 0.000 1.137 199 R CA 2.286 58.377 56.100 -0.015 0.000 0.943 199 R CB -0.730 29.566 30.300 -0.006 0.000 0.846 199 R HN 0.151 nan 8.270 nan 0.000 0.431 200 T N 0.962 115.512 114.554 -0.007 0.000 2.684 200 T HA -0.120 4.230 4.350 0.000 0.000 0.267 200 T C 1.837 176.580 174.700 0.072 0.000 1.036 200 T CA 1.771 63.893 62.100 0.037 0.000 1.148 200 T CB -0.244 68.658 68.868 0.057 0.000 0.863 200 T HN 0.185 nan 8.240 nan 0.000 0.436 201 I N 1.348 121.888 120.570 -0.050 0.000 2.099 201 I HA -0.226 3.944 4.170 0.000 0.000 0.239 201 I C 2.996 179.126 176.117 0.023 0.000 1.066 201 I CA 1.282 62.464 61.300 -0.196 0.000 1.324 201 I CB -0.711 36.977 38.000 -0.520 0.000 1.037 201 I HN 0.205 nan 8.210 nan 0.000 0.401 202 A N 1.142 123.966 122.820 0.007 0.000 1.869 202 A HA -0.259 4.061 4.320 0.000 0.000 0.218 202 A C 2.239 179.830 177.584 0.012 0.000 1.203 202 A CA 1.959 54.048 52.037 0.087 0.000 0.638 202 A CB -0.844 18.169 19.000 0.021 0.000 0.831 202 A HN 0.403 nan 8.150 nan 0.000 0.450 203 R N -1.252 119.207 120.500 -0.069 0.000 2.343 203 R HA 0.043 4.383 4.340 0.000 0.000 0.202 203 R C 0.757 177.068 176.300 0.019 0.000 1.023 203 R CA 0.990 57.028 56.100 -0.104 0.000 1.084 203 R CB -0.282 29.952 30.300 -0.110 0.000 0.956 203 R HN 0.464 nan 8.270 nan 0.000 0.478 204 T N -0.246 114.393 114.554 0.142 0.000 3.087 204 T HA 0.302 4.652 4.350 0.000 0.000 0.283 204 T C 0.485 175.334 174.700 0.249 0.000 0.956 204 T CA -0.312 61.900 62.100 0.187 0.000 0.894 204 T CB 0.403 69.427 68.868 0.261 0.000 1.160 204 T HN -0.013 nan 8.240 nan 0.000 0.532 205 I N 1.606 122.374 120.570 0.330 0.000 3.004 205 I HA 0.214 4.384 4.170 0.000 0.000 0.287 205 I C -0.287 175.950 176.117 0.201 0.000 1.144 205 I CA -0.178 61.323 61.300 0.335 0.000 1.353 205 I CB 1.125 39.350 38.000 0.375 0.000 1.417 205 I HN -0.158 nan 8.210 nan 0.000 0.602 206 V N 6.175 126.170 119.914 0.135 0.000 2.380 206 V HA 0.281 4.401 4.120 0.000 0.000 0.286 206 V C 0.061 176.197 176.094 0.069 0.000 1.015 206 V CA -0.639 61.710 62.300 0.081 0.000 0.834 206 V CB 1.326 33.168 31.823 0.032 0.000 1.009 206 V HN 0.414 nan 8.190 nan 0.000 0.428 207 L N 4.325 125.584 121.223 0.061 0.000 2.456 207 L HA 0.199 4.539 4.340 0.000 0.000 0.272 207 L C 1.159 178.101 176.870 0.120 0.000 1.189 207 L CA 0.006 54.880 54.840 0.056 0.000 0.846 207 L CB 0.615 42.626 42.059 -0.081 0.000 1.111 207 L HN 0.670 nan 8.230 nan 0.000 0.475 208 Q N 2.173 122.069 119.800 0.161 0.000 2.205 208 Q HA 0.146 4.486 4.340 0.000 0.000 0.193 208 Q C -0.183 175.946 176.000 0.215 0.000 0.995 208 Q CA 0.747 56.625 55.803 0.125 0.000 0.842 208 Q CB 0.302 29.060 28.738 0.033 0.000 0.941 208 Q HN 0.770 nan 8.270 nan 0.000 0.515 209 E N -1.087 119.233 120.200 0.201 0.000 2.437 209 E HA 0.404 4.754 4.350 0.000 0.000 0.280 209 E C -1.171 175.228 176.600 -0.335 0.000 1.044 209 E CA -0.644 55.773 56.400 0.029 0.000 0.826 209 E CB 0.715 30.387 29.700 -0.047 0.000 1.358 209 E HN -0.007 nan 8.360 nan 0.000 0.459 210 S N -0.452 114.689 115.700 -0.932 0.000 2.579 210 S HA 0.311 4.781 4.470 0.000 0.000 0.275 210 S C 0.500 174.830 174.600 -0.451 0.000 1.345 210 S CA -0.184 57.340 58.200 -1.126 0.000 1.031 210 S CB 0.002 62.541 63.200 -1.101 0.000 0.892 210 S HN 0.552 nan 8.310 nan 0.000 0.529 211 I N 1.915 122.295 120.570 -0.318 0.000 4.624 211 I HA 0.379 4.549 4.170 0.000 0.000 0.327 211 I C 0.919 177.007 176.117 -0.048 0.000 1.295 211 I CA 0.058 61.304 61.300 -0.090 0.000 1.267 211 I CB 0.858 38.883 38.000 0.042 0.000 1.249 211 I HN 0.741 nan 8.210 nan 0.000 0.440 212 G N 0.848 109.604 108.800 -0.073 0.000 2.368 212 G HA2 0.397 4.357 3.960 0.000 0.000 0.293 212 G HA3 0.397 4.357 3.960 0.000 0.000 0.293 212 G C -1.586 173.317 174.900 0.006 0.000 1.467 212 G CA -0.597 44.500 45.100 -0.006 0.000 0.804 212 G HN -0.174 nan 8.290 nan 0.000 0.535 213 K N -1.150 119.239 120.400 -0.019 0.000 2.149 213 K HA 0.907 5.227 4.320 0.000 0.000 0.241 213 K C -0.015 176.395 176.600 -0.316 0.000 1.083 213 K CA -0.418 55.780 56.287 -0.149 0.000 0.885 213 K CB 2.330 34.732 32.500 -0.163 0.000 1.374 213 K HN 1.420 nan 8.250 nan 0.000 0.511 214 G N -0.374 107.998 108.800 -0.714 0.000 2.315 214 G HA2 0.016 3.976 3.960 0.000 0.000 0.294 214 G HA3 0.016 3.976 3.960 0.000 0.000 0.294 214 G C -0.149 174.244 174.900 -0.844 0.000 1.300 214 G CA -0.569 44.039 45.100 -0.819 0.000 0.843 214 G HN 0.570 nan 8.290 nan 0.000 0.527 215 R N -0.732 119.492 120.500 -0.460 0.000 2.091 215 R HA -0.055 4.285 4.340 0.000 0.000 0.238 215 R C 2.369 178.545 176.300 -0.206 0.000 1.136 215 R CA 2.490 58.467 56.100 -0.205 0.000 0.959 215 R CB -0.908 29.396 30.300 0.006 0.000 0.856 215 R HN 0.648 nan 8.270 nan 0.000 0.437 216 F N 0.423 120.378 119.950 0.009 0.000 2.046 216 F HA 0.197 4.724 4.527 0.000 0.000 0.297 216 F C 1.482 177.223 175.800 -0.098 0.000 1.123 216 F CA 1.105 59.085 58.000 -0.034 0.000 1.199 216 F CB -0.865 37.969 39.000 -0.278 0.000 0.972 216 F HN 0.303 nan 8.300 nan 0.000 0.474 217 G N -1.025 107.471 108.800 -0.507 0.000 2.667 217 G HA2 0.317 4.277 3.960 0.000 0.000 0.081 217 G HA3 0.317 4.277 3.960 0.000 0.000 0.081 217 G C -1.397 173.407 174.900 -0.160 0.000 1.105 217 G CA -0.332 44.674 45.100 -0.156 0.000 1.326 217 G HN 0.282 nan 8.290 nan 0.000 0.603 218 E N -0.890 119.424 120.200 0.189 0.000 2.367 218 E HA 0.597 4.948 4.350 0.000 0.000 0.273 218 E C -1.469 175.363 176.600 0.386 0.000 0.903 218 E CA -0.667 55.888 56.400 0.258 0.000 0.764 218 E CB 3.359 33.244 29.700 0.310 0.000 1.252 218 E HN 0.233 nan 8.360 nan 0.000 0.446 219 V N 2.207 122.282 119.914 0.270 0.000 2.459 219 V HA 0.430 4.550 4.120 0.000 0.000 0.295 219 V C -1.081 175.098 176.094 0.142 0.000 1.029 219 V CA -0.574 61.858 62.300 0.218 0.000 0.874 219 V CB 0.755 32.664 31.823 0.144 0.000 0.985 219 V HN 0.578 nan 8.190 nan 0.000 0.438 220 W N 2.785 124.051 121.300 -0.056 0.000 2.799 220 W HA 0.670 5.331 4.660 0.000 0.000 0.349 220 W C 0.082 176.566 176.519 -0.058 0.000 1.100 220 W CA -0.917 56.390 57.345 -0.064 0.000 1.174 220 W CB 1.338 30.717 29.460 -0.135 0.000 1.427 220 W HN 0.363 nan 8.180 nan 0.000 0.547 221 R N 1.448 122.041 120.500 0.155 0.000 2.265 221 R HA 0.707 5.047 4.340 0.000 0.000 0.319 221 R C -0.078 176.207 176.300 -0.025 0.000 1.006 221 R CA -0.157 55.913 56.100 -0.051 0.000 0.880 221 R CB 0.424 30.615 30.300 -0.183 0.000 1.077 221 R HN 0.722 nan 8.270 nan 0.000 0.454 222 G N 2.708 111.460 108.800 -0.079 0.000 2.680 222 G HA2 0.450 4.410 3.960 0.000 0.000 0.290 222 G HA3 0.450 4.410 3.960 0.000 0.000 0.290 222 G C -1.472 173.406 174.900 -0.036 0.000 1.355 222 G CA -0.724 44.364 45.100 -0.019 0.000 0.903 222 G HN 0.474 nan 8.290 nan 0.000 0.474 223 K N -0.583 119.829 120.400 0.021 0.000 2.371 223 K HA 0.361 4.681 4.320 0.000 0.000 0.251 223 K C -1.958 174.719 176.600 0.127 0.000 0.934 223 K CA -0.613 55.697 56.287 0.039 0.000 0.798 223 K CB 3.039 35.532 32.500 -0.012 0.000 1.204 223 K HN 0.476 nan 8.250 nan 0.000 0.427 224 W N 4.006 125.295 121.300 -0.019 0.000 2.362 224 W HA 0.295 4.955 4.660 0.000 0.000 0.316 224 W C -0.338 176.175 176.519 -0.009 0.000 1.024 224 W CA -0.479 56.864 57.345 -0.004 0.000 1.270 224 W CB 0.662 30.120 29.460 -0.002 0.000 1.273 224 W HN 0.674 nan 8.180 nan 0.000 0.424 225 R N 4.879 124.986 120.500 -0.655 0.000 3.333 225 R HA -0.231 4.109 4.340 0.000 0.000 0.256 225 R C 1.126 177.266 176.300 -0.267 0.000 1.010 225 R CA 1.238 56.975 56.100 -0.604 0.000 0.680 225 R CB -1.528 28.151 30.300 -1.036 0.000 1.102 225 R HN 1.276 nan 8.270 nan 0.000 0.440 226 G N -0.553 108.156 108.800 -0.152 0.000 2.640 226 G HA2 -0.377 3.583 3.960 0.000 0.000 0.226 226 G HA3 -0.377 3.583 3.960 0.000 0.000 0.226 226 G C 0.080 174.965 174.900 -0.024 0.000 1.222 226 G CA 0.431 45.486 45.100 -0.076 0.000 0.729 226 G HN 0.491 nan 8.290 nan 0.000 0.516 227 E N 2.136 122.348 120.200 0.020 0.000 2.384 227 E HA 0.418 4.768 4.350 0.000 0.000 0.266 227 E C 0.334 176.968 176.600 0.056 0.000 1.012 227 E CA -0.000 56.437 56.400 0.063 0.000 0.901 227 E CB 0.625 30.403 29.700 0.129 0.000 0.967 227 E HN 0.589 nan 8.360 nan 0.000 0.435 228 E N 1.125 121.331 120.200 0.010 0.000 2.390 228 E HA 0.322 4.673 4.350 0.000 0.000 0.261 228 E C -0.778 175.810 176.600 -0.020 0.000 1.076 228 E CA -0.178 56.176 56.400 -0.077 0.000 0.905 228 E CB 1.447 31.038 29.700 -0.181 0.000 0.984 228 E HN 0.068 nan 8.360 nan 0.000 0.427 229 V N 0.518 120.384 119.914 -0.080 0.000 3.225 229 V HA 0.513 4.633 4.120 0.000 0.000 0.293 229 V C -1.661 174.434 176.094 0.002 0.000 1.405 229 V CA -0.577 61.727 62.300 0.007 0.000 1.038 229 V CB 2.202 34.039 31.823 0.025 0.000 1.123 229 V HN 0.769 nan 8.190 nan 0.000 0.447 230 A N 3.514 126.376 122.820 0.070 0.000 2.305 230 A HA 0.855 5.175 4.320 0.000 0.000 0.322 230 A C -1.068 176.525 177.584 0.016 0.000 1.187 230 A CA -0.452 51.644 52.037 0.098 0.000 0.825 230 A CB 1.467 20.561 19.000 0.156 0.000 1.164 230 A HN 1.041 nan 8.150 nan 0.000 0.498 231 V N 3.088 123.002 119.914 -0.000 0.000 2.407 231 V HA 0.332 4.452 4.120 0.000 0.000 0.291 231 V C 0.053 176.091 176.094 -0.093 0.000 1.018 231 V CA -0.662 61.565 62.300 -0.122 0.000 0.842 231 V CB 1.483 33.080 31.823 -0.377 0.000 0.996 231 V HN 0.900 nan 8.190 nan 0.000 0.426 232 K N 5.843 126.217 120.400 -0.043 0.000 2.264 232 K HA 0.547 4.867 4.320 0.000 0.000 0.277 232 K C -0.861 175.746 176.600 0.012 0.000 1.067 232 K CA -0.429 55.845 56.287 -0.023 0.000 0.900 232 K CB 0.602 33.050 32.500 -0.086 0.000 1.124 232 K HN 0.651 nan 8.250 nan 0.000 0.469 233 I N 5.873 126.414 120.570 -0.048 0.000 2.307 233 I HA 0.206 4.376 4.170 0.000 0.000 0.289 233 I C -0.360 175.883 176.117 0.210 0.000 1.021 233 I CA -0.776 60.524 61.300 -0.001 0.000 1.224 233 I CB 0.392 38.242 38.000 -0.249 0.000 1.376 233 I HN 0.408 nan 8.210 nan 0.000 0.470 234 F N 3.214 123.301 119.950 0.229 0.000 2.370 234 F HA 0.290 4.818 4.527 0.000 0.000 0.324 234 F C 1.017 176.912 175.800 0.158 0.000 1.116 234 F CA -0.369 57.779 58.000 0.247 0.000 1.123 234 F CB 0.868 40.032 39.000 0.273 0.000 1.238 234 F HN 0.325 nan 8.300 nan 0.000 0.536 235 S N 0.430 116.329 115.700 0.333 0.000 2.537 235 S HA 0.105 4.575 4.470 0.000 0.000 0.275 235 S C 1.060 175.752 174.600 0.153 0.000 1.272 235 S CA -0.667 57.643 58.200 0.183 0.000 1.050 235 S CB 1.352 64.624 63.200 0.119 0.000 0.961 235 S HN 0.667 nan 8.310 nan 0.000 0.496 236 S N 2.249 117.988 115.700 0.064 0.000 2.399 236 S HA -0.248 4.222 4.470 0.000 0.000 0.235 236 S C 1.839 176.452 174.600 0.021 0.000 1.063 236 S CA 1.515 59.719 58.200 0.006 0.000 1.070 236 S CB -0.294 62.862 63.200 -0.074 0.000 0.904 236 S HN 0.720 nan 8.310 nan 0.000 0.456 237 R N 0.931 121.445 120.500 0.024 0.000 2.339 237 R HA 0.001 4.341 4.340 0.000 0.000 0.199 237 R C 0.317 176.668 176.300 0.085 0.000 1.018 237 R CA 0.720 56.840 56.100 0.032 0.000 1.036 237 R CB 0.106 30.412 30.300 0.010 0.000 0.899 237 R HN 0.206 nan 8.270 nan 0.000 0.473 238 E N 0.559 120.851 120.200 0.153 0.000 2.585 238 E HA -0.043 4.308 4.350 0.000 0.000 0.206 238 E C 0.658 177.425 176.600 0.277 0.000 1.007 238 E CA 0.022 56.569 56.400 0.246 0.000 1.028 238 E CB 0.776 30.694 29.700 0.364 0.000 1.087 238 E HN 0.556 nan 8.360 nan 0.000 0.455 239 E N 0.683 120.989 120.200 0.176 0.000 2.160 239 E HA -0.243 4.107 4.350 0.000 0.000 0.195 239 E C 1.951 178.711 176.600 0.267 0.000 0.991 239 E CA 0.825 57.334 56.400 0.183 0.000 0.810 239 E CB -0.137 29.624 29.700 0.102 0.000 0.742 239 E HN 0.039 nan 8.360 nan 0.000 0.466 240 R N 0.867 121.483 120.500 0.195 0.000 2.096 240 R HA -0.108 4.232 4.340 0.000 0.000 0.235 240 R C 2.251 178.679 176.300 0.213 0.000 1.127 240 R CA 1.820 58.029 56.100 0.182 0.000 0.968 240 R CB -0.061 30.305 30.300 0.109 0.000 0.861 240 R HN 0.194 nan 8.270 nan 0.000 0.440 241 S N -0.091 115.754 115.700 0.242 0.000 2.368 241 S HA -0.174 4.296 4.470 0.000 0.000 0.224 241 S C 1.225 175.916 174.600 0.152 0.000 1.029 241 S CA 1.145 59.517 58.200 0.287 0.000 0.988 241 S CB -0.534 62.981 63.200 0.525 0.000 0.838 241 S HN 0.564 nan 8.310 nan 0.000 0.462 242 W N 2.091 123.159 121.300 -0.385 0.000 2.332 242 W HA -0.206 4.454 4.660 0.000 0.000 0.321 242 W C 1.927 178.268 176.519 -0.296 0.000 1.219 242 W CA 1.356 58.120 57.345 -0.968 0.000 1.277 242 W CB -0.874 27.953 29.460 -1.056 0.000 1.161 242 W HN 0.235 nan 8.180 nan 0.000 0.476 243 F N 1.620 121.381 119.950 -0.315 0.000 2.046 243 F HA -0.220 4.307 4.527 0.000 0.000 0.297 243 F C 2.771 178.348 175.800 -0.371 0.000 1.123 243 F CA 2.725 60.419 58.000 -0.509 0.000 1.199 243 F CB -0.855 38.084 39.000 -0.101 0.000 0.972 243 F HN -0.246 nan 8.300 nan 0.000 0.474 244 R N 0.752 121.248 120.500 -0.006 0.000 2.112 244 R HA -0.275 4.065 4.340 0.000 0.000 0.242 244 R C 2.306 178.472 176.300 -0.222 0.000 1.137 244 R CA 2.309 58.378 56.100 -0.052 0.000 0.944 244 R CB -0.947 29.389 30.300 0.060 0.000 0.857 244 R HN 0.578 nan 8.270 nan 0.000 0.435 245 E N -0.632 119.458 120.200 -0.184 0.000 2.047 245 E HA -0.127 4.223 4.350 0.000 0.000 0.191 245 E C 1.817 178.283 176.600 -0.223 0.000 0.987 245 E CA 1.272 57.590 56.400 -0.136 0.000 0.799 245 E CB -0.140 29.593 29.700 0.054 0.000 0.752 245 E HN 0.378 nan 8.360 nan 0.000 0.449 246 A N 0.903 123.455 122.820 -0.448 0.000 1.902 246 A HA -0.239 4.081 4.320 0.000 0.000 0.217 246 A C 2.075 179.272 177.584 -0.644 0.000 1.181 246 A CA 1.835 53.517 52.037 -0.592 0.000 0.623 246 A CB -0.702 17.811 19.000 -0.811 0.000 0.818 246 A HN 0.414 nan 8.150 nan 0.000 0.443 247 E N 0.408 120.156 120.200 -0.754 0.000 2.038 247 E HA -0.187 4.163 4.350 0.000 0.000 0.195 247 E C 1.674 178.032 176.600 -0.404 0.000 1.000 247 E CA 1.812 57.811 56.400 -0.668 0.000 0.803 247 E CB -0.465 28.751 29.700 -0.807 0.000 0.750 247 E HN 0.606 nan 8.360 nan 0.000 0.448 248 I N -0.386 119.975 120.570 -0.350 0.000 2.226 248 I HA -0.280 3.891 4.170 0.000 0.000 0.245 248 I C 1.921 177.851 176.117 -0.312 0.000 1.100 248 I CA 1.265 62.389 61.300 -0.293 0.000 1.374 248 I CB -0.288 37.533 38.000 -0.299 0.000 1.057 248 I HN 0.222 nan 8.210 nan 0.000 0.413 249 Y N 0.951 121.000 120.300 -0.419 0.000 2.092 249 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 249 Y C 2.851 178.476 175.900 -0.458 0.000 1.126 249 Y CA 1.591 59.398 58.100 -0.489 0.000 1.111 249 Y CB -0.311 37.601 38.460 -0.913 0.000 0.987 249 Y HN 0.122 nan 8.280 nan 0.000 0.489 250 Q N -0.749 118.816 119.800 -0.392 0.000 1.942 250 Q HA -0.194 4.146 4.340 0.000 0.000 0.203 250 Q C 2.221 178.123 176.000 -0.163 0.000 0.987 250 Q CA 2.171 57.811 55.803 -0.270 0.000 0.844 250 Q CB -0.746 27.818 28.738 -0.290 0.000 0.911 250 Q HN 0.373 nan 8.270 nan 0.000 0.423 251 T N 1.067 115.512 114.554 -0.182 0.000 2.653 251 T HA -0.158 4.192 4.350 0.000 0.000 0.268 251 T C 1.999 176.641 174.700 -0.097 0.000 1.035 251 T CA 1.608 63.632 62.100 -0.127 0.000 1.154 251 T CB -0.301 68.486 68.868 -0.135 0.000 0.862 251 T HN 0.052 nan 8.240 nan 0.000 0.441 252 V N 2.242 122.091 119.914 -0.109 0.000 2.809 252 V HA -0.008 4.112 4.120 0.000 0.000 0.256 252 V C 1.343 177.414 176.094 -0.039 0.000 1.080 252 V CA 1.273 63.527 62.300 -0.077 0.000 1.102 252 V CB -1.103 30.664 31.823 -0.093 0.000 0.705 252 V HN 0.863 nan 8.190 nan 0.000 0.475 253 M N -1.576 118.004 119.600 -0.034 0.000 2.450 253 M HA -0.180 4.300 4.480 0.000 0.000 0.192 253 M C -0.897 175.430 176.300 0.045 0.000 0.753 253 M CA 0.336 55.640 55.300 0.006 0.000 0.532 253 M CB -1.790 30.814 32.600 0.007 0.000 1.263 253 M HN 0.217 nan 8.290 nan 0.000 0.885 254 L N 2.550 123.807 121.223 0.056 0.000 2.261 254 L HA 0.742 5.082 4.340 0.000 0.000 0.289 254 L C -0.057 176.903 176.870 0.150 0.000 1.059 254 L CA 0.382 55.276 54.840 0.089 0.000 0.816 254 L CB 1.021 43.070 42.059 -0.016 0.000 1.191 254 L HN 0.588 nan 8.230 nan 0.000 0.431 255 R N 2.917 123.484 120.500 0.112 0.000 2.548 255 R HA 0.633 4.973 4.340 0.000 0.000 0.280 255 R C -1.889 174.419 176.300 0.013 0.000 1.061 255 R CA -0.716 55.440 56.100 0.092 0.000 0.915 255 R CB 1.077 31.418 30.300 0.069 0.000 1.210 255 R HN 0.785 nan 8.270 nan 0.000 0.442 256 H N 0.647 119.641 119.070 -0.127 0.000 3.140 256 H HA 0.145 4.701 4.556 0.000 0.000 0.336 256 H C -0.071 175.192 175.328 -0.109 0.000 1.142 256 H CA -0.379 55.526 56.048 -0.239 0.000 1.308 256 H CB 1.698 31.128 29.762 -0.554 0.000 1.970 256 H HN 0.785 nan 8.280 nan 0.000 0.521 257 E N 2.524 122.384 120.200 -0.567 0.000 2.147 257 E HA -0.247 4.103 4.350 0.000 0.000 0.199 257 E C -0.061 176.491 176.600 -0.080 0.000 1.005 257 E CA 1.446 57.670 56.400 -0.294 0.000 0.810 257 E CB 0.075 29.560 29.700 -0.358 0.000 0.736 257 E HN 0.537 nan 8.360 nan 0.000 0.460 258 N N 0.276 119.056 118.700 0.134 0.000 2.376 258 N HA 0.204 4.944 4.740 0.000 0.000 0.249 258 N C -0.626 174.988 175.510 0.173 0.000 1.140 258 N CA 0.246 53.410 53.050 0.191 0.000 0.870 258 N CB 0.804 39.426 38.487 0.224 0.000 1.124 258 N HN 0.155 nan 8.380 nan 0.000 0.505 259 I N 1.144 121.810 120.570 0.160 0.000 2.534 259 I HA 0.134 4.304 4.170 0.000 0.000 0.288 259 I C -0.380 175.853 176.117 0.195 0.000 1.077 259 I CA -1.087 60.304 61.300 0.151 0.000 1.051 259 I CB 2.630 40.708 38.000 0.131 0.000 1.234 259 I HN -0.155 nan 8.210 nan 0.000 0.425 260 L N 5.876 127.232 121.223 0.222 0.000 2.706 260 L HA 0.056 4.396 4.340 0.000 0.000 0.282 260 L C 0.820 177.848 176.870 0.264 0.000 1.219 260 L CA 0.606 55.600 54.840 0.257 0.000 0.935 260 L CB 0.112 42.328 42.059 0.260 0.000 1.204 260 L HN 0.717 nan 8.230 nan 0.000 0.491 261 G N 5.680 114.584 108.800 0.172 0.000 2.389 261 G HA2 0.122 4.082 3.960 0.000 0.000 0.287 261 G HA3 0.122 4.082 3.960 0.000 0.000 0.287 261 G C -0.421 174.451 174.900 -0.047 0.000 1.126 261 G CA -0.491 44.662 45.100 0.088 0.000 1.073 261 G HN 0.647 nan 8.290 nan 0.000 0.429 262 F N 3.212 122.966 119.950 -0.327 0.000 2.484 262 F HA 0.416 4.943 4.527 0.000 0.000 0.360 262 F C 0.961 176.595 175.800 -0.276 0.000 1.101 262 F CA -0.401 57.264 58.000 -0.560 0.000 1.251 262 F CB 0.762 39.116 39.000 -1.077 0.000 1.132 262 F HN 0.332 nan 8.300 nan 0.000 0.570 263 I N 3.186 123.130 120.570 -1.043 0.000 3.873 263 I HA 0.397 4.567 4.170 0.000 0.000 0.284 263 I C 0.262 175.888 176.117 -0.818 0.000 1.186 263 I CA 0.181 61.080 61.300 -0.668 0.000 1.362 263 I CB 0.309 38.050 38.000 -0.432 0.000 1.432 263 I HN 0.646 nan 8.210 nan 0.000 0.454 264 A N 0.594 122.720 122.820 -1.157 0.000 2.601 264 A HA 0.867 5.188 4.320 0.000 0.000 0.291 264 A C -1.719 175.680 177.584 -0.308 0.000 1.075 264 A CA -0.177 51.510 52.037 -0.583 0.000 0.671 264 A CB 1.247 20.093 19.000 -0.257 0.000 1.277 264 A HN 0.125 nan 8.150 nan 0.000 0.417 265 A N 0.302 123.201 122.820 0.132 0.000 2.435 265 A HA 0.896 5.216 4.320 0.000 0.000 0.304 265 A C -1.179 176.600 177.584 0.324 0.000 1.064 265 A CA -0.126 52.110 52.037 0.331 0.000 0.727 265 A CB 1.789 20.985 19.000 0.326 0.000 1.284 265 A HN 1.191 nan 8.150 nan 0.000 0.415 266 D N -0.625 120.053 120.400 0.463 0.000 2.648 266 D HA 0.417 5.057 4.640 0.000 0.000 0.244 266 D C -1.239 175.150 176.300 0.149 0.000 1.244 266 D CA -0.269 53.888 54.000 0.262 0.000 0.772 266 D CB 1.221 42.058 40.800 0.061 0.000 1.379 266 D HN 0.802 nan 8.370 nan 0.000 0.428 267 N N 0.333 119.024 118.700 -0.016 0.000 2.321 267 N HA 0.575 5.315 4.740 0.000 0.000 0.290 267 N C -0.307 175.090 175.510 -0.188 0.000 1.212 267 N CA -0.810 52.115 53.050 -0.209 0.000 0.767 267 N CB 3.057 41.404 38.487 -0.232 0.000 1.494 267 N HN 0.195 nan 8.380 nan 0.000 0.479 268 K N -0.487 119.789 120.400 -0.205 0.000 2.606 268 K HA 0.161 4.481 4.320 0.000 0.000 0.199 268 K C -0.226 176.316 176.600 -0.096 0.000 1.403 268 K CA -0.046 56.142 56.287 -0.166 0.000 1.011 268 K CB 0.318 32.675 32.500 -0.238 0.000 1.623 268 K HN 0.459 nan 8.250 nan 0.000 0.512 269 D N 0.400 120.763 120.400 -0.062 0.000 2.446 269 D HA 0.237 4.877 4.640 0.000 0.000 0.288 269 D C -0.435 175.869 176.300 0.006 0.000 1.195 269 D CA -0.058 53.939 54.000 -0.004 0.000 1.095 269 D CB 0.631 41.474 40.800 0.072 0.000 1.153 269 D HN -0.032 nan 8.370 nan 0.000 0.568 270 N N -1.468 117.262 118.700 0.050 0.000 2.577 270 N HA 0.387 5.127 4.740 0.000 0.000 0.285 270 N C 0.736 176.282 175.510 0.059 0.000 1.309 270 N CA -0.218 52.856 53.050 0.040 0.000 0.798 270 N CB 0.916 39.429 38.487 0.044 0.000 1.463 270 N HN 0.552 nan 8.380 nan 0.000 0.518 271 G N 0.484 109.300 108.800 0.027 0.000 2.638 271 G HA2 -0.424 3.536 3.960 0.000 0.000 0.458 271 G HA3 -0.424 3.536 3.960 0.000 0.000 0.458 271 G C 1.067 175.944 174.900 -0.037 0.000 1.250 271 G CA 1.943 47.046 45.100 0.004 0.000 0.928 271 G HN 0.527 nan 8.290 nan 0.000 0.584 272 T N 0.086 114.583 114.554 -0.095 0.000 2.721 272 T HA -0.188 4.163 4.350 0.000 0.000 0.268 272 T C 1.670 176.105 174.700 -0.442 0.000 1.038 272 T CA 2.364 64.274 62.100 -0.318 0.000 1.145 272 T CB -0.249 68.334 68.868 -0.475 0.000 0.858 272 T HN 0.481 nan 8.240 nan 0.000 0.459 273 W N 1.595 122.889 121.300 -0.011 0.000 3.325 273 W HA 0.316 4.976 4.660 0.000 0.000 0.370 273 W C 0.572 177.073 176.519 -0.031 0.000 1.169 273 W CA -0.685 56.652 57.345 -0.012 0.000 1.874 273 W CB -0.713 28.740 29.460 -0.012 0.000 1.076 273 W HN -0.107 nan 8.180 nan 0.000 0.684 274 T N 2.222 116.823 114.554 0.079 0.000 2.933 274 T HA -0.023 4.328 4.350 0.000 0.000 0.306 274 T C 0.186 174.882 174.700 -0.008 0.000 1.045 274 T CA 0.491 62.592 62.100 0.001 0.000 1.143 274 T CB 0.388 69.215 68.868 -0.068 0.000 1.003 274 T HN 0.075 nan 8.240 nan 0.000 0.540 275 Q N 2.781 122.549 119.800 -0.053 0.000 2.368 275 Q HA 0.445 4.785 4.340 0.000 0.000 0.263 275 Q C -0.820 175.093 176.000 -0.145 0.000 1.009 275 Q CA -0.427 55.364 55.803 -0.020 0.000 0.818 275 Q CB 1.342 30.072 28.738 -0.013 0.000 1.239 275 Q HN 0.538 nan 8.270 nan 0.000 0.464 276 L N 2.637 123.783 121.223 -0.127 0.000 2.287 276 L HA 0.551 4.891 4.340 0.000 0.000 0.287 276 L C -0.903 176.102 176.870 0.226 0.000 1.022 276 L CA -0.684 53.852 54.840 -0.507 0.000 0.814 276 L CB 0.600 41.879 42.059 -1.301 0.000 1.217 276 L HN 0.455 nan 8.230 nan 0.000 0.420 277 W N 3.863 125.181 121.300 0.030 0.000 2.799 277 W HA 0.719 5.379 4.660 0.000 0.000 0.349 277 W C -0.905 175.941 176.519 0.546 0.000 1.100 277 W CA -0.824 56.715 57.345 0.324 0.000 1.174 277 W CB 1.560 31.116 29.460 0.161 0.000 1.427 277 W HN 0.074 nan 8.180 nan 0.000 0.547 278 L N 1.552 123.160 121.223 0.642 0.000 2.422 278 L HA 0.705 5.045 4.340 0.000 0.000 0.264 278 L C -0.932 176.025 176.870 0.144 0.000 0.984 278 L CA -1.076 54.010 54.840 0.410 0.000 0.819 278 L CB 2.047 44.407 42.059 0.502 0.000 1.330 278 L HN 0.111 nan 8.230 nan 0.000 0.410 279 V N 1.831 121.677 119.914 -0.113 0.000 2.656 279 V HA 0.917 5.037 4.120 0.000 0.000 0.307 279 V C -0.325 175.558 176.094 -0.352 0.000 1.051 279 V CA -0.399 61.794 62.300 -0.177 0.000 0.893 279 V CB 1.915 33.651 31.823 -0.145 0.000 0.999 279 V HN 0.903 nan 8.190 nan 0.000 0.426 280 S N 1.837 117.416 115.700 -0.202 0.000 2.776 280 S HA 0.580 5.050 4.470 0.000 0.000 0.292 280 S C -1.160 173.369 174.600 -0.119 0.000 1.187 280 S CA -1.025 57.056 58.200 -0.198 0.000 0.834 280 S CB 1.824 64.951 63.200 -0.120 0.000 1.199 280 S HN 0.539 nan 8.310 nan 0.000 0.514 281 D N 0.680 121.006 120.400 -0.123 0.000 2.378 281 D HA 0.194 4.834 4.640 0.000 0.000 0.238 281 D C -0.896 175.274 176.300 -0.217 0.000 1.180 281 D CA 0.576 54.473 54.000 -0.171 0.000 0.895 281 D CB 0.139 40.801 40.800 -0.230 0.000 1.192 281 D HN 0.551 nan 8.370 nan 0.000 0.438 282 Y N 1.474 121.558 120.300 -0.360 0.000 2.341 282 Y HA 0.213 4.763 4.550 0.000 0.000 0.337 282 Y C -0.583 175.066 175.900 -0.419 0.000 1.014 282 Y CA -0.550 57.380 58.100 -0.284 0.000 1.111 282 Y CB 0.891 39.278 38.460 -0.120 0.000 1.194 282 Y HN 0.281 nan 8.280 nan 0.000 0.462 283 H N 5.978 124.640 119.070 -0.681 0.000 2.792 283 H HA 0.135 4.691 4.556 0.000 0.000 0.298 283 H C 0.675 175.511 175.328 -0.819 0.000 1.042 283 H CA -0.281 55.435 56.048 -0.553 0.000 1.300 283 H CB 1.527 31.146 29.762 -0.240 0.000 1.431 283 H HN 0.958 nan 8.280 nan 0.000 0.496 284 E N 2.211 121.972 120.200 -0.732 0.000 2.273 284 E HA -0.220 4.130 4.350 0.000 0.000 0.198 284 E C 0.718 177.218 176.600 -0.168 0.000 1.002 284 E CA 0.999 57.136 56.400 -0.438 0.000 0.828 284 E CB 0.247 29.862 29.700 -0.142 0.000 0.747 284 E HN 0.522 nan 8.360 nan 0.000 0.491 285 H N -0.410 118.618 119.070 -0.070 0.000 2.495 285 H HA 0.080 4.636 4.556 0.000 0.000 0.287 285 H C 1.312 176.667 175.328 0.044 0.000 1.033 285 H CA 1.024 57.093 56.048 0.035 0.000 1.307 285 H CB 0.066 29.813 29.762 -0.025 0.000 1.401 285 H HN 0.361 nan 8.280 nan 0.000 0.555 286 G N 0.066 108.922 108.800 0.094 0.000 2.593 286 G HA2 -0.273 3.687 3.960 0.000 0.000 0.237 286 G HA3 -0.273 3.687 3.960 0.000 0.000 0.237 286 G C 0.080 175.030 174.900 0.085 0.000 1.312 286 G CA 0.158 45.310 45.100 0.087 0.000 0.896 286 G HN 0.597 nan 8.290 nan 0.000 0.574 287 S N -0.581 115.186 115.700 0.111 0.000 2.603 287 S HA 0.486 4.956 4.470 0.000 0.000 0.268 287 S C 1.510 176.185 174.600 0.125 0.000 1.317 287 S CA 0.291 58.559 58.200 0.113 0.000 1.012 287 S CB 1.659 64.954 63.200 0.158 0.000 0.926 287 S HN 1.867 nan 8.310 nan 0.000 0.539 288 L N 1.362 122.644 121.223 0.099 0.000 2.081 288 L HA -0.018 4.322 4.340 0.000 0.000 0.212 288 L C 1.949 178.908 176.870 0.147 0.000 1.080 288 L CA 1.789 56.695 54.840 0.111 0.000 0.754 288 L CB -1.344 40.778 42.059 0.104 0.000 0.893 288 L HN 0.856 nan 8.230 nan 0.000 0.433 289 F N 0.557 120.511 119.950 0.006 0.000 2.091 289 F HA -0.278 4.249 4.527 0.000 0.000 0.299 289 F C 2.238 177.903 175.800 -0.225 0.000 1.103 289 F CA 2.280 60.216 58.000 -0.107 0.000 1.228 289 F CB -0.456 38.531 39.000 -0.021 0.000 0.984 289 F HN 0.238 nan 8.300 nan 0.000 0.477 290 D N -1.016 119.368 120.400 -0.027 0.000 2.117 290 D HA -0.227 4.413 4.640 0.000 0.000 0.198 290 D C 2.050 178.246 176.300 -0.172 0.000 0.982 290 D CA 1.470 55.383 54.000 -0.146 0.000 0.828 290 D CB -0.798 40.038 40.800 0.059 0.000 0.967 290 D HN 0.412 nan 8.370 nan 0.000 0.464 291 Y N 1.272 121.481 120.300 -0.153 0.000 2.165 291 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 291 Y C 2.078 177.899 175.900 -0.131 0.000 1.155 291 Y CA 1.105 59.160 58.100 -0.076 0.000 1.164 291 Y CB -0.198 38.237 38.460 -0.043 0.000 0.978 291 Y HN -0.127 nan 8.280 nan 0.000 0.513 292 L N 0.545 121.673 121.223 -0.158 0.000 2.156 292 L HA -0.165 4.176 4.340 0.000 0.000 0.208 292 L C 2.024 178.651 176.870 -0.406 0.000 1.095 292 L CA 1.342 56.038 54.840 -0.240 0.000 0.770 292 L CB -1.184 40.810 42.059 -0.108 0.000 0.914 292 L HN 0.314 nan 8.230 nan 0.000 0.439 293 N N -0.803 117.491 118.700 -0.676 0.000 2.331 293 N HA -0.132 4.608 4.740 0.000 0.000 0.180 293 N C 1.886 177.136 175.510 -0.433 0.000 1.019 293 N CA 0.510 53.213 53.050 -0.578 0.000 0.881 293 N CB 0.113 38.160 38.487 -0.733 0.000 0.972 293 N HN 0.190 nan 8.380 nan 0.000 0.435 294 R N -0.100 120.062 120.500 -0.563 0.000 2.173 294 R HA 0.075 4.415 4.340 0.000 0.000 0.208 294 R C -0.151 175.539 176.300 -1.016 0.000 1.035 294 R CA 0.620 56.234 56.100 -0.810 0.000 1.004 294 R CB 0.230 29.889 30.300 -1.068 0.000 0.917 294 R HN 0.153 nan 8.270 nan 0.000 0.462 295 Y N -1.630 118.431 120.300 -0.399 0.000 2.698 295 Y HA 0.362 4.912 4.550 0.000 0.000 0.332 295 Y C 0.462 176.145 175.900 -0.361 0.000 1.119 295 Y CA -1.023 56.828 58.100 -0.416 0.000 1.109 295 Y CB 1.143 39.224 38.460 -0.632 0.000 1.308 295 Y HN -0.168 nan 8.280 nan 0.000 0.499 296 T N -1.737 112.725 114.554 -0.154 0.000 2.907 296 T HA 0.816 5.166 4.350 0.000 0.000 0.290 296 T C -1.493 173.085 174.700 -0.204 0.000 1.066 296 T CA -0.820 61.125 62.100 -0.258 0.000 1.012 296 T CB 1.680 70.239 68.868 -0.515 0.000 1.184 296 T HN 0.674 nan 8.240 nan 0.000 0.522 297 V N -0.061 119.746 119.914 -0.178 0.000 3.114 297 V HA 0.626 4.746 4.120 0.000 0.000 0.308 297 V C -0.035 175.987 176.094 -0.121 0.000 1.168 297 V CA -0.550 61.667 62.300 -0.138 0.000 1.015 297 V CB 2.403 34.170 31.823 -0.093 0.000 1.050 297 V HN 1.259 nan 8.190 nan 0.000 0.433 298 T N 2.602 117.093 114.554 -0.105 0.000 2.802 298 T HA 0.164 4.514 4.350 0.000 0.000 0.305 298 T C 1.123 175.763 174.700 -0.100 0.000 1.053 298 T CA 0.253 62.298 62.100 -0.091 0.000 1.058 298 T CB 1.414 70.234 68.868 -0.080 0.000 0.988 298 T HN 0.553 nan 8.240 nan 0.000 0.539 299 V N 1.283 121.140 119.914 -0.093 0.000 2.407 299 V HA -0.129 3.992 4.120 0.000 0.000 0.248 299 V C 2.552 178.580 176.094 -0.110 0.000 1.055 299 V CA 1.978 64.213 62.300 -0.110 0.000 1.049 299 V CB -0.583 31.186 31.823 -0.091 0.000 0.662 299 V HN 0.927 nan 8.190 nan 0.000 0.455 300 E N 0.313 120.460 120.200 -0.089 0.000 2.051 300 E HA -0.175 4.175 4.350 0.000 0.000 0.192 300 E C 2.285 178.829 176.600 -0.092 0.000 0.991 300 E CA 1.416 57.765 56.400 -0.084 0.000 0.799 300 E CB -0.457 29.203 29.700 -0.067 0.000 0.748 300 E HN 0.551 nan 8.360 nan 0.000 0.449 301 G N 1.729 110.476 108.800 -0.089 0.000 2.446 301 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 301 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 301 G C 1.599 176.438 174.900 -0.102 0.000 1.168 301 G CA 1.101 46.151 45.100 -0.083 0.000 0.771 301 G HN 0.352 nan 8.290 nan 0.000 0.551 302 M N 0.111 119.635 119.600 -0.128 0.000 2.108 302 M HA -0.060 4.420 4.480 0.000 0.000 0.261 302 M C 2.481 178.652 176.300 -0.215 0.000 1.066 302 M CA 1.547 56.742 55.300 -0.175 0.000 1.107 302 M CB -0.264 32.208 32.600 -0.213 0.000 1.356 302 M HN 0.286 nan 8.290 nan 0.000 0.406 303 I N 0.248 120.706 120.570 -0.186 0.000 2.179 303 I HA -0.320 3.850 4.170 0.000 0.000 0.242 303 I C 2.417 178.436 176.117 -0.163 0.000 1.088 303 I CA 1.149 62.337 61.300 -0.187 0.000 1.357 303 I CB -0.697 37.221 38.000 -0.137 0.000 1.051 303 I HN 0.283 nan 8.210 nan 0.000 0.409 304 K N 1.020 121.344 120.400 -0.127 0.000 2.034 304 K HA -0.194 4.126 4.320 0.000 0.000 0.214 304 K C 2.128 178.656 176.600 -0.118 0.000 1.051 304 K CA 1.579 57.803 56.287 -0.106 0.000 0.931 304 K CB -0.739 31.704 32.500 -0.094 0.000 0.715 304 K HN 0.356 nan 8.250 nan 0.000 0.446 305 L N 0.420 121.561 121.223 -0.136 0.000 1.989 305 L HA -0.198 4.142 4.340 0.000 0.000 0.211 305 L C 2.734 179.514 176.870 -0.150 0.000 1.071 305 L CA 1.465 56.225 54.840 -0.133 0.000 0.749 305 L CB -0.769 41.220 42.059 -0.115 0.000 0.890 305 L HN 0.180 nan 8.230 nan 0.000 0.431 306 A N -0.180 122.463 122.820 -0.295 0.000 1.902 306 A HA -0.178 4.142 4.320 0.000 0.000 0.217 306 A C 2.326 179.791 177.584 -0.198 0.000 1.181 306 A CA 1.351 53.069 52.037 -0.533 0.000 0.623 306 A CB -0.690 17.639 19.000 -1.118 0.000 0.818 306 A HN 0.380 nan 8.150 nan 0.000 0.443 307 L N 0.417 121.551 121.223 -0.148 0.000 1.994 307 L HA -0.213 4.127 4.340 0.000 0.000 0.208 307 L C 3.045 179.922 176.870 0.011 0.000 1.071 307 L CA 2.367 57.182 54.840 -0.042 0.000 0.745 307 L CB -0.530 41.497 42.059 -0.053 0.000 0.892 307 L HN 0.634 nan 8.230 nan 0.000 0.431 308 S N -1.396 114.297 115.700 -0.012 0.000 2.359 308 S HA -0.251 4.219 4.470 0.000 0.000 0.223 308 S C 1.837 176.464 174.600 0.044 0.000 1.039 308 S CA 2.041 60.249 58.200 0.013 0.000 1.042 308 S CB -1.174 62.011 63.200 -0.026 0.000 0.915 308 S HN 0.499 nan 8.310 nan 0.000 0.439 309 T N 2.788 117.374 114.554 0.053 0.000 2.665 309 T HA -0.026 4.324 4.350 0.000 0.000 0.268 309 T C 2.213 176.970 174.700 0.095 0.000 1.035 309 T CA 1.677 63.831 62.100 0.090 0.000 1.151 309 T CB -1.002 67.973 68.868 0.178 0.000 0.862 309 T HN 0.685 nan 8.240 nan 0.000 0.438 310 A N 1.286 124.199 122.820 0.156 0.000 1.902 310 A HA -0.094 4.226 4.320 0.000 0.000 0.217 310 A C 2.623 180.229 177.584 0.037 0.000 1.181 310 A CA 1.973 54.077 52.037 0.111 0.000 0.623 310 A CB -0.909 18.204 19.000 0.188 0.000 0.818 310 A HN 0.449 nan 8.150 nan 0.000 0.443 311 S N -0.262 115.472 115.700 0.056 0.000 2.370 311 S HA -0.116 4.355 4.470 0.000 0.000 0.226 311 S C 2.053 176.643 174.600 -0.018 0.000 1.033 311 S CA 1.313 59.549 58.200 0.061 0.000 1.011 311 S CB -0.743 62.538 63.200 0.134 0.000 0.852 311 S HN 0.784 nan 8.310 nan 0.000 0.457 312 G N 1.522 110.313 108.800 -0.016 0.000 2.414 312 G HA2 -0.146 3.815 3.960 0.000 0.000 0.215 312 G HA3 -0.146 3.815 3.960 0.000 0.000 0.215 312 G C 1.360 176.186 174.900 -0.123 0.000 1.188 312 G CA 0.786 45.825 45.100 -0.101 0.000 0.783 312 G HN 0.417 nan 8.290 nan 0.000 0.537 313 L N 1.434 122.583 121.223 -0.123 0.000 2.131 313 L HA 0.129 4.469 4.340 0.000 0.000 0.210 313 L C 2.986 179.643 176.870 -0.355 0.000 1.092 313 L CA 1.879 56.561 54.840 -0.264 0.000 0.759 313 L CB -0.576 41.318 42.059 -0.276 0.000 0.903 313 L HN 0.249 nan 8.230 nan 0.000 0.435 314 A N -1.567 121.146 122.820 -0.178 0.000 1.873 314 A HA -0.265 4.055 4.320 0.000 0.000 0.215 314 A C 2.398 179.937 177.584 -0.075 0.000 1.186 314 A CA 1.590 53.568 52.037 -0.098 0.000 0.616 314 A CB -1.023 17.959 19.000 -0.030 0.000 0.823 314 A HN 0.661 nan 8.150 nan 0.000 0.442 315 H N -0.086 118.857 119.070 -0.211 0.000 2.387 315 H HA -0.017 4.539 4.556 0.000 0.000 0.299 315 H C 1.937 177.193 175.328 -0.121 0.000 1.090 315 H CA 1.750 57.661 56.048 -0.229 0.000 1.332 315 H CB -0.157 29.252 29.762 -0.589 0.000 1.386 315 H HN 0.410 nan 8.280 nan 0.000 0.516 316 L N -0.360 120.870 121.223 0.013 0.000 2.017 316 L HA -0.196 4.144 4.340 0.000 0.000 0.208 316 L C 2.560 179.527 176.870 0.162 0.000 1.073 316 L CA 1.382 56.264 54.840 0.071 0.000 0.745 316 L CB -0.460 41.630 42.059 0.052 0.000 0.894 316 L HN 0.417 nan 8.230 nan 0.000 0.432 317 H N -1.644 117.453 119.070 0.044 0.000 2.462 317 H HA -0.054 4.503 4.556 0.000 0.000 0.292 317 H C 1.163 176.529 175.328 0.063 0.000 1.049 317 H CA -0.313 55.790 56.048 0.092 0.000 1.334 317 H CB 0.202 30.004 29.762 0.066 0.000 1.404 317 H HN 0.239 nan 8.280 nan 0.000 0.544 318 M N 2.228 121.881 119.600 0.089 0.000 2.238 318 M HA -0.010 4.470 4.480 0.000 0.000 0.350 318 M C -0.041 176.237 176.300 -0.037 0.000 1.321 318 M CA 0.199 55.496 55.300 -0.006 0.000 1.097 318 M CB 0.674 33.205 32.600 -0.116 0.000 1.713 318 M HN 0.124 nan 8.290 nan 0.000 0.455 319 E N 4.963 125.160 120.200 -0.006 0.000 2.204 319 E HA 0.586 4.936 4.350 0.000 0.000 0.276 319 E C -1.620 174.957 176.600 -0.039 0.000 0.974 319 E CA -0.596 55.792 56.400 -0.019 0.000 0.815 319 E CB 1.157 30.864 29.700 0.011 0.000 1.119 319 E HN 0.742 nan 8.360 nan 0.000 0.393 320 I N 5.198 125.739 120.570 -0.047 0.000 2.512 320 I HA 0.116 4.286 4.170 0.000 0.000 0.287 320 I C 0.922 177.021 176.117 -0.031 0.000 1.069 320 I CA -0.768 60.508 61.300 -0.039 0.000 1.056 320 I CB 1.946 39.919 38.000 -0.044 0.000 1.229 320 I HN 0.542 nan 8.210 nan 0.000 0.429 321 V N 2.441 122.340 119.914 -0.024 0.000 2.548 321 V HA 0.083 4.203 4.120 0.000 0.000 0.249 321 V C 1.325 177.407 176.094 -0.020 0.000 1.055 321 V CA 0.838 63.123 62.300 -0.024 0.000 1.065 321 V CB -1.196 30.616 31.823 -0.019 0.000 0.681 321 V HN 0.772 nan 8.190 nan 0.000 0.462 322 G N 0.018 108.810 108.800 -0.013 0.000 2.664 322 G HA2 0.257 4.217 3.960 0.000 0.000 0.242 322 G HA3 0.257 4.217 3.960 0.000 0.000 0.242 322 G C 0.863 175.758 174.900 -0.009 0.000 1.225 322 G CA 0.562 45.657 45.100 -0.009 0.000 0.849 322 G HN 0.254 nan 8.290 nan 0.000 0.581 323 T N 0.439 114.988 114.554 -0.007 0.000 2.849 323 T HA -0.152 4.198 4.350 0.000 0.000 0.270 323 T C 2.224 176.923 174.700 -0.002 0.000 1.066 323 T CA 1.762 63.857 62.100 -0.007 0.000 1.130 323 T CB -0.105 68.760 68.868 -0.006 0.000 0.864 323 T HN 0.627 nan 8.240 nan 0.000 0.481 324 Q N 0.372 120.175 119.800 0.005 0.000 2.444 324 Q HA 0.221 4.562 4.340 0.000 0.000 0.206 324 Q C 1.194 177.207 176.000 0.022 0.000 0.948 324 Q CA -0.154 55.659 55.803 0.016 0.000 0.946 324 Q CB 0.228 28.979 28.738 0.021 0.000 1.027 324 Q HN 0.429 nan 8.270 nan 0.000 0.513 325 G N 1.300 110.103 108.800 0.005 0.000 2.511 325 G HA2 0.431 4.391 3.960 0.000 0.000 0.316 325 G HA3 0.431 4.391 3.960 0.000 0.000 0.316 325 G C -0.431 174.460 174.900 -0.016 0.000 1.210 325 G CA -0.391 44.705 45.100 -0.006 0.000 0.969 325 G HN -0.019 nan 8.290 nan 0.000 0.492 326 K N -0.471 119.910 120.400 -0.032 0.000 2.499 326 K HA 0.544 4.864 4.320 0.000 0.000 0.277 326 K C -3.238 173.327 176.600 -0.058 0.000 1.025 326 K CA -1.564 54.698 56.287 -0.041 0.000 0.900 326 K CB 1.590 34.076 32.500 -0.023 0.000 1.494 326 K HN 0.347 nan 8.250 nan 0.000 0.442 327 P HA 0.236 nan 4.420 nan 0.000 0.277 327 P C -0.565 176.701 177.300 -0.057 0.000 1.271 327 P CA -0.419 62.625 63.100 -0.093 0.000 0.795 327 P CB 0.602 32.225 31.700 -0.129 0.000 1.101 328 A N 0.902 123.687 122.820 -0.058 0.000 2.340 328 A HA 0.581 4.901 4.320 0.000 0.000 0.268 328 A C 0.145 177.810 177.584 0.134 0.000 1.100 328 A CA -0.428 51.653 52.037 0.072 0.000 0.803 328 A CB -0.405 18.691 19.000 0.159 0.000 1.043 328 A HN 0.464 nan 8.150 nan 0.000 0.488 329 I N 0.656 121.412 120.570 0.310 0.000 2.619 329 I HA 0.546 4.716 4.170 0.000 0.000 0.292 329 I C 0.132 176.502 176.117 0.422 0.000 1.100 329 I CA -0.514 60.979 61.300 0.321 0.000 1.043 329 I CB 2.255 40.327 38.000 0.120 0.000 1.239 329 I HN 0.683 nan 8.210 nan 0.000 0.420 330 A N 3.318 126.330 122.820 0.321 0.000 2.303 330 A HA 0.405 4.725 4.320 0.000 0.000 0.320 330 A C 0.338 178.017 177.584 0.159 0.000 1.192 330 A CA -0.371 51.772 52.037 0.176 0.000 0.821 330 A CB 0.456 19.401 19.000 -0.092 0.000 1.188 330 A HN 0.955 nan 8.150 nan 0.000 0.492 331 H N 1.848 121.000 119.070 0.138 0.000 2.321 331 H HA -0.058 4.499 4.556 0.000 0.000 0.300 331 H C 0.944 176.303 175.328 0.051 0.000 1.087 331 H CA 2.353 58.443 56.048 0.070 0.000 1.319 331 H CB 0.016 29.815 29.762 0.062 0.000 1.379 331 H HN 0.792 nan 8.280 nan 0.000 0.501 332 R N -0.738 119.935 120.500 0.288 0.000 3.954 332 R HA -0.193 4.147 4.340 0.000 0.000 0.422 332 R C -0.732 175.723 176.300 0.258 0.000 1.091 332 R CA 1.080 57.310 56.100 0.217 0.000 1.168 332 R CB -1.907 28.448 30.300 0.092 0.000 1.752 332 R HN 0.546 nan 8.270 nan 0.000 0.547 333 D N -0.020 120.629 120.400 0.415 0.000 3.868 333 D HA 0.202 4.842 4.640 0.000 0.000 0.283 333 D C -0.472 175.830 176.300 0.005 0.000 1.439 333 D CA -0.177 53.969 54.000 0.244 0.000 0.760 333 D CB 0.231 41.175 40.800 0.240 0.000 1.335 333 D HN 0.092 nan 8.370 nan 0.000 0.737 334 L N 1.610 122.705 121.223 -0.214 0.000 2.439 334 L HA 0.407 4.747 4.340 0.000 0.000 0.269 334 L C 0.198 176.805 176.870 -0.437 0.000 1.179 334 L CA 0.501 55.076 54.840 -0.441 0.000 0.828 334 L CB 0.561 42.434 42.059 -0.310 0.000 1.106 334 L HN 0.247 nan 8.230 nan 0.000 0.467 335 K N -0.766 119.383 120.400 -0.417 0.000 2.818 335 K HA 0.082 4.402 4.320 0.000 0.000 0.287 335 K C 0.261 176.774 176.600 -0.145 0.000 1.061 335 K CA -0.206 55.739 56.287 -0.570 0.000 0.858 335 K CB 0.573 32.411 32.500 -1.102 0.000 1.456 335 K HN 0.373 nan 8.250 nan 0.000 0.364 336 S N 0.445 116.197 115.700 0.087 0.000 2.420 336 S HA -0.211 4.259 4.470 0.000 0.000 0.237 336 S C 1.130 175.837 174.600 0.178 0.000 1.023 336 S CA 1.280 59.614 58.200 0.223 0.000 0.991 336 S CB -0.448 63.019 63.200 0.445 0.000 0.792 336 S HN 0.621 nan 8.310 nan 0.000 0.488 337 K N 0.873 121.316 120.400 0.072 0.000 2.365 337 K HA 0.185 4.505 4.320 0.000 0.000 0.197 337 K C 0.559 177.183 176.600 0.039 0.000 1.042 337 K CA 0.523 56.828 56.287 0.030 0.000 0.987 337 K CB -0.077 32.343 32.500 -0.133 0.000 0.779 337 K HN 0.276 nan 8.250 nan 0.000 0.484 338 N N 0.461 119.165 118.700 0.007 0.000 2.251 338 N HA 0.187 4.927 4.740 0.000 0.000 0.217 338 N C -0.544 174.985 175.510 0.032 0.000 1.124 338 N CA 0.243 53.313 53.050 0.034 0.000 0.843 338 N CB 0.600 39.100 38.487 0.022 0.000 1.024 338 N HN 0.078 nan 8.380 nan 0.000 0.501 339 I N 0.808 121.397 120.570 0.031 0.000 2.569 339 I HA 0.375 4.545 4.170 0.000 0.000 0.296 339 I C -0.597 175.528 176.117 0.012 0.000 1.028 339 I CA -0.794 60.517 61.300 0.019 0.000 1.082 339 I CB 2.104 40.114 38.000 0.017 0.000 1.264 339 I HN -0.320 nan 8.210 nan 0.000 0.429 340 L N 5.788 126.992 121.223 -0.031 0.000 2.342 340 L HA 0.657 4.997 4.340 0.000 0.000 0.271 340 L C -0.574 176.176 176.870 -0.201 0.000 1.008 340 L CA -1.047 53.746 54.840 -0.079 0.000 0.818 340 L CB 2.261 44.291 42.059 -0.049 0.000 1.296 340 L HN 0.311 nan 8.230 nan 0.000 0.427 341 V N 2.390 122.159 119.914 -0.243 0.000 2.417 341 V HA 0.442 4.562 4.120 0.000 0.000 0.291 341 V C -0.165 175.767 176.094 -0.271 0.000 1.024 341 V CA -0.535 61.548 62.300 -0.362 0.000 0.861 341 V CB 1.552 32.950 31.823 -0.707 0.000 0.985 341 V HN 0.720 nan 8.190 nan 0.000 0.436 342 K N 4.153 124.384 120.400 -0.282 0.000 2.117 342 K HA 0.363 4.683 4.320 0.000 0.000 0.240 342 K C 0.857 177.485 176.600 0.046 0.000 1.031 342 K CA -0.543 55.654 56.287 -0.150 0.000 0.909 342 K CB 0.806 33.201 32.500 -0.175 0.000 1.097 342 K HN 0.625 nan 8.250 nan 0.000 0.492 343 K N 1.084 121.516 120.400 0.053 0.000 2.103 343 K HA -0.156 4.165 4.320 0.000 0.000 0.207 343 K C 1.170 177.801 176.600 0.052 0.000 1.048 343 K CA 1.683 58.005 56.287 0.059 0.000 0.930 343 K CB -0.115 32.390 32.500 0.008 0.000 0.716 343 K HN 0.526 nan 8.250 nan 0.000 0.444 344 N N -0.128 118.573 118.700 0.002 0.000 2.413 344 N HA 0.003 4.744 4.740 0.000 0.000 0.207 344 N C 0.424 175.901 175.510 -0.056 0.000 1.206 344 N CA 0.820 53.857 53.050 -0.022 0.000 0.832 344 N CB 0.099 38.570 38.487 -0.026 0.000 1.037 344 N HN 0.201 nan 8.380 nan 0.000 0.467 345 G N -0.660 108.090 108.800 -0.084 0.000 2.283 345 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 345 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 345 G C -0.153 174.647 174.900 -0.167 0.000 1.029 345 G CA 0.894 45.899 45.100 -0.157 0.000 0.840 345 G HN 0.538 nan 8.290 nan 0.000 0.505 346 T N -1.260 113.196 114.554 -0.162 0.000 2.938 346 T HA 0.692 5.042 4.350 0.000 0.000 0.285 346 T C 0.301 174.891 174.700 -0.183 0.000 1.028 346 T CA -0.183 61.832 62.100 -0.142 0.000 1.005 346 T CB 2.212 71.017 68.868 -0.104 0.000 1.157 346 T HN 0.382 nan 8.240 nan 0.000 0.550 347 C N 1.209 120.427 119.300 -0.136 0.000 2.771 347 C HA 0.906 5.366 4.460 0.000 0.000 0.333 347 C C -0.347 174.586 174.990 -0.095 0.000 1.267 347 C CA -0.798 58.139 59.018 -0.135 0.000 1.721 347 C CB 0.839 28.529 27.740 -0.083 0.000 2.222 347 C HN 1.182 nan 8.230 nan 0.000 0.485 348 C N 1.262 120.512 119.300 -0.083 0.000 2.871 348 C HA 0.573 5.033 4.460 0.000 0.000 0.378 348 C C -0.663 174.340 174.990 0.021 0.000 1.052 348 C CA -0.833 58.175 59.018 -0.016 0.000 1.250 348 C CB -1.074 26.652 27.740 -0.023 0.000 1.689 348 C HN 0.737 nan 8.230 nan 0.000 0.506 349 I N 2.481 123.083 120.570 0.053 0.000 2.993 349 I HA 0.520 4.690 4.170 0.000 0.000 0.286 349 I C 0.828 177.027 176.117 0.137 0.000 1.215 349 I CA 0.893 62.239 61.300 0.078 0.000 1.393 349 I CB 0.267 38.325 38.000 0.096 0.000 1.371 349 I HN 1.159 nan 8.210 nan 0.000 0.602 350 A N 3.087 126.017 122.820 0.183 0.000 2.602 350 A HA 0.546 4.866 4.320 0.000 0.000 0.290 350 A C -0.624 177.094 177.584 0.223 0.000 1.114 350 A CA -0.440 51.712 52.037 0.192 0.000 0.683 350 A CB 1.455 20.539 19.000 0.140 0.000 1.281 350 A HN 0.826 nan 8.150 nan 0.000 0.416 351 D N -0.262 120.217 120.400 0.132 0.000 4.248 351 D HA -0.109 4.531 4.640 0.000 0.000 0.248 351 D C -0.510 175.733 176.300 -0.095 0.000 1.056 351 D CA 0.716 54.749 54.000 0.054 0.000 1.191 351 D CB -0.777 40.079 40.800 0.094 0.000 0.870 351 D HN 0.556 nan 8.370 nan 0.000 0.410 352 L N 1.768 122.917 121.223 -0.123 0.000 2.872 352 L HA 0.285 4.625 4.340 0.000 0.000 0.245 352 L C 2.432 179.206 176.870 -0.161 0.000 1.211 352 L CA 0.227 54.898 54.840 -0.282 0.000 1.013 352 L CB 0.358 42.206 42.059 -0.352 0.000 1.326 352 L HN 0.379 nan 8.230 nan 0.000 0.525 353 G N 0.620 109.398 108.800 -0.038 0.000 2.448 353 G HA2 -0.153 3.807 3.960 0.000 0.000 0.219 353 G HA3 -0.153 3.807 3.960 0.000 0.000 0.219 353 G C 1.341 176.253 174.900 0.021 0.000 1.127 353 G CA 0.594 45.724 45.100 0.050 0.000 0.766 353 G HN 0.381 nan 8.290 nan 0.000 0.552 354 L N 0.191 121.397 121.223 -0.028 0.000 2.693 354 L HA 0.411 4.751 4.340 0.000 0.000 0.235 354 L C 1.651 178.476 176.870 -0.075 0.000 1.127 354 L CA -0.407 54.422 54.840 -0.018 0.000 0.914 354 L CB 0.123 42.199 42.059 0.028 0.000 1.193 354 L HN 0.167 nan 8.230 nan 0.000 0.502 355 A N 1.273 124.010 122.820 -0.139 0.000 2.583 355 A HA 0.292 4.612 4.320 0.000 0.000 0.231 355 A C 0.099 177.623 177.584 -0.100 0.000 1.065 355 A CA 0.188 52.142 52.037 -0.139 0.000 0.760 355 A CB 0.091 18.979 19.000 -0.186 0.000 1.001 355 A HN 0.137 nan 8.150 nan 0.000 0.509 356 V N 0.195 120.066 119.914 -0.071 0.000 2.656 356 V HA 0.783 4.904 4.120 0.000 0.000 0.307 356 V C -0.200 175.946 176.094 0.087 0.000 1.051 356 V CA -1.076 61.193 62.300 -0.051 0.000 0.893 356 V CB 1.577 33.260 31.823 -0.234 0.000 0.999 356 V HN 0.939 nan 8.190 nan 0.000 0.426 357 R N 1.356 121.860 120.500 0.007 0.000 2.598 357 R HA 0.642 4.982 4.340 0.000 0.000 0.279 357 R C -1.248 174.927 176.300 -0.208 0.000 0.984 357 R CA -0.791 55.265 56.100 -0.073 0.000 0.999 357 R CB 1.630 31.874 30.300 -0.093 0.000 1.114 357 R HN 0.999 nan 8.270 nan 0.000 0.493 358 H N 0.454 119.181 119.070 -0.572 0.000 2.823 358 H HA 0.184 4.740 4.556 0.000 0.000 0.332 358 H C -1.651 173.434 175.328 -0.405 0.000 0.980 358 H CA -0.761 54.859 56.048 -0.714 0.000 1.286 358 H CB 1.203 29.930 29.762 -1.725 0.000 1.541 358 H HN 0.458 nan 8.280 nan 0.000 0.521 359 D N 3.011 122.986 120.400 -0.709 0.000 2.428 359 D HA 0.128 4.768 4.640 0.000 0.000 0.221 359 D C 0.929 176.819 176.300 -0.683 0.000 1.123 359 D CA 0.208 53.903 54.000 -0.508 0.000 0.869 359 D CB 1.025 41.652 40.800 -0.289 0.000 1.032 359 D HN 0.582 nan 8.370 nan 0.000 0.506 360 S N 3.000 118.374 115.700 -0.544 0.000 2.356 360 S HA -0.232 4.238 4.470 0.000 0.000 0.223 360 S C 2.120 176.619 174.600 -0.168 0.000 1.032 360 S CA 0.704 58.727 58.200 -0.296 0.000 1.005 360 S CB -0.461 62.701 63.200 -0.063 0.000 0.867 360 S HN 0.472 nan 8.310 nan 0.000 0.449 361 A N 0.809 123.543 122.820 -0.143 0.000 2.272 361 A HA 0.080 4.401 4.320 0.000 0.000 0.213 361 A C 1.805 179.336 177.584 -0.088 0.000 1.183 361 A CA 1.581 53.563 52.037 -0.091 0.000 0.719 361 A CB -0.753 18.199 19.000 -0.079 0.000 0.771 361 A HN 0.616 nan 8.150 nan 0.000 0.484 362 T N -2.083 112.397 114.554 -0.124 0.000 3.131 362 T HA 0.166 4.516 4.350 0.000 0.000 0.283 362 T C 0.024 174.673 174.700 -0.085 0.000 0.906 362 T CA 0.267 62.311 62.100 -0.092 0.000 0.882 362 T CB 0.115 68.925 68.868 -0.097 0.000 1.208 362 T HN 0.505 nan 8.240 nan 0.000 0.561 363 D N 2.953 123.274 120.400 -0.132 0.000 2.735 363 D HA -0.142 4.498 4.640 0.000 0.000 0.235 363 D C -0.169 176.127 176.300 -0.007 0.000 1.175 363 D CA 1.221 55.197 54.000 -0.040 0.000 0.683 363 D CB -0.983 39.856 40.800 0.065 0.000 1.008 363 D HN 0.559 nan 8.370 nan 0.000 0.416 364 T N -1.319 113.159 114.554 -0.126 0.000 2.893 364 T HA 0.690 5.040 4.350 0.000 0.000 0.291 364 T C 0.030 174.719 174.700 -0.019 0.000 1.028 364 T CA -1.107 60.971 62.100 -0.037 0.000 0.995 364 T CB 1.803 70.634 68.868 -0.061 0.000 1.051 364 T HN 0.112 nan 8.240 nan 0.000 0.470 365 I N 1.247 121.862 120.570 0.074 0.000 2.793 365 I HA 0.416 4.586 4.170 0.000 0.000 0.313 365 I C 0.924 177.058 176.117 0.028 0.000 0.998 365 I CA -0.690 60.668 61.300 0.097 0.000 1.140 365 I CB 1.832 39.950 38.000 0.198 0.000 1.327 365 I HN 0.876 nan 8.210 nan 0.000 0.491 366 D N 2.766 123.172 120.400 0.010 0.000 2.354 366 D HA 0.109 4.749 4.640 0.000 0.000 0.209 366 D C 0.215 176.519 176.300 0.007 0.000 1.015 366 D CA 0.497 54.492 54.000 -0.008 0.000 0.867 366 D CB 0.190 40.971 40.800 -0.030 0.000 0.933 366 D HN 0.398 nan 8.370 nan 0.000 0.520 367 I N -3.460 117.119 120.570 0.016 0.000 3.445 367 I HA 0.726 4.896 4.170 0.000 0.000 0.303 367 I C -0.912 175.242 176.117 0.061 0.000 1.129 367 I CA -1.516 59.801 61.300 0.028 0.000 0.989 367 I CB 2.127 40.127 38.000 0.000 0.000 1.314 367 I HN -0.283 nan 8.210 nan 0.000 0.488 368 A N 2.226 125.095 122.820 0.082 0.000 2.786 368 A HA 0.545 4.865 4.320 0.000 0.000 0.346 368 A C -1.866 175.804 177.584 0.143 0.000 1.265 368 A CA -1.423 50.675 52.037 0.102 0.000 0.858 368 A CB -0.549 18.515 19.000 0.108 0.000 1.118 368 A HN 0.648 nan 8.150 nan 0.000 0.482 369 P HA -0.156 nan 4.420 nan 0.000 0.249 369 P C 0.337 177.716 177.300 0.131 0.000 1.227 369 P CA 0.500 63.711 63.100 0.184 0.000 0.753 369 P CB -0.581 31.290 31.700 0.286 0.000 0.966 370 N N -0.774 117.954 118.700 0.047 0.000 2.731 370 N HA -0.134 4.606 4.740 0.000 0.000 0.199 370 N C 0.698 175.899 175.510 -0.514 0.000 1.206 370 N CA 0.419 53.345 53.050 -0.207 0.000 0.955 370 N CB -0.251 38.066 38.487 -0.284 0.000 0.997 370 N HN 0.529 nan 8.380 nan 0.000 0.449 371 H N -0.719 118.389 119.070 0.063 0.000 3.448 371 H HA 0.440 4.997 4.556 0.000 0.000 0.311 371 H C -0.538 174.833 175.328 0.072 0.000 1.666 371 H CA -0.794 55.288 56.048 0.058 0.000 1.221 371 H CB 1.308 31.102 29.762 0.055 0.000 1.749 371 H HN -0.150 nan 8.280 nan 0.000 0.659 372 R N 1.460 122.095 120.500 0.225 0.000 2.538 372 R HA 0.486 4.826 4.340 0.000 0.000 0.292 372 R C -1.401 174.984 176.300 0.142 0.000 1.008 372 R CA -0.516 55.677 56.100 0.154 0.000 0.896 372 R CB 1.758 32.122 30.300 0.108 0.000 1.187 372 R HN 0.453 nan 8.270 nan 0.000 0.440 373 V N 0.307 120.303 119.914 0.136 0.000 3.141 373 V HA 1.003 5.123 4.120 0.000 0.000 0.312 373 V C 0.031 176.199 176.094 0.123 0.000 1.157 373 V CA 0.088 62.458 62.300 0.116 0.000 1.041 373 V CB 1.420 33.303 31.823 0.100 0.000 1.071 373 V HN 1.105 nan 8.190 nan 0.000 0.441 374 G N 0.430 109.300 108.800 0.117 0.000 2.663 374 G HA2 0.059 4.019 3.960 0.000 0.000 0.686 374 G HA3 0.059 4.019 3.960 0.000 0.000 0.686 374 G C -0.368 174.609 174.900 0.128 0.000 1.288 374 G CA -0.387 44.790 45.100 0.128 0.000 0.836 374 G HN 1.563 nan 8.290 nan 0.000 0.584 375 T N 1.973 116.607 114.554 0.133 0.000 2.829 375 T HA 0.243 4.593 4.350 0.000 0.000 0.293 375 T C 1.805 176.629 174.700 0.208 0.000 0.970 375 T CA 0.708 62.902 62.100 0.157 0.000 1.168 375 T CB 1.001 69.964 68.868 0.159 0.000 0.911 375 T HN 0.687 nan 8.240 nan 0.000 0.535 376 K N 2.909 123.407 120.400 0.164 0.000 2.015 376 K HA -0.181 4.139 4.320 0.000 0.000 0.216 376 K C 2.282 178.998 176.600 0.193 0.000 1.052 376 K CA 1.457 57.833 56.287 0.148 0.000 0.937 376 K CB -0.231 32.328 32.500 0.099 0.000 0.719 376 K HN 0.500 nan 8.250 nan 0.000 0.446 377 R N -0.560 120.067 120.500 0.212 0.000 2.174 377 R HA -0.217 4.123 4.340 0.000 0.000 0.253 377 R C 1.125 177.534 176.300 0.181 0.000 1.165 377 R CA 1.761 57.975 56.100 0.189 0.000 0.984 377 R CB -0.178 30.210 30.300 0.148 0.000 0.873 377 R HN 0.321 nan 8.270 nan 0.000 0.456 378 Y N -0.497 119.912 120.300 0.181 0.000 2.458 378 Y HA 0.265 4.815 4.550 0.000 0.000 0.256 378 Y C 0.444 176.545 175.900 0.335 0.000 1.159 378 Y CA -0.327 57.905 58.100 0.220 0.000 1.261 378 Y CB 0.248 38.793 38.460 0.141 0.000 1.119 378 Y HN -0.065 nan 8.280 nan 0.000 0.524 379 M N 0.921 120.743 119.600 0.371 0.000 2.251 379 M HA 0.147 4.627 4.480 0.000 0.000 0.343 379 M C 0.731 177.109 176.300 0.130 0.000 1.245 379 M CA 0.082 55.524 55.300 0.237 0.000 1.061 379 M CB 0.375 33.054 32.600 0.133 0.000 1.723 379 M HN 0.231 nan 8.290 nan 0.000 0.449 380 A N 5.210 128.005 122.820 -0.042 0.000 2.346 380 A HA 0.340 4.660 4.320 0.000 0.000 0.252 380 A C -1.770 175.557 177.584 -0.428 0.000 1.089 380 A CA -1.354 50.335 52.037 -0.580 0.000 0.797 380 A CB -0.278 18.542 19.000 -0.299 0.000 1.047 380 A HN 0.600 nan 8.150 nan 0.000 0.494 381 P HA -0.182 nan 4.420 nan 0.000 0.214 381 P C 0.804 178.003 177.300 -0.169 0.000 1.163 381 P CA 1.910 64.845 63.100 -0.275 0.000 0.889 381 P CB 0.039 31.599 31.700 -0.233 0.000 0.790 382 E N -0.720 119.388 120.200 -0.153 0.000 2.160 382 E HA -0.134 4.216 4.350 0.000 0.000 0.195 382 E C 1.925 178.470 176.600 -0.091 0.000 0.991 382 E CA 1.026 57.360 56.400 -0.110 0.000 0.810 382 E CB -1.319 28.315 29.700 -0.110 0.000 0.742 382 E HN 0.087 nan 8.360 nan 0.000 0.466 383 V N 0.781 120.643 119.914 -0.087 0.000 2.379 383 V HA -0.197 3.923 4.120 0.000 0.000 0.245 383 V C 2.199 178.275 176.094 -0.030 0.000 1.044 383 V CA 1.347 63.625 62.300 -0.037 0.000 1.036 383 V CB -0.462 31.363 31.823 0.003 0.000 0.664 383 V HN 0.224 nan 8.190 nan 0.000 0.453 384 L N 1.100 122.291 121.223 -0.054 0.000 1.994 384 L HA -0.204 4.136 4.340 0.000 0.000 0.208 384 L C 2.353 179.195 176.870 -0.046 0.000 1.071 384 L CA 2.244 57.056 54.840 -0.047 0.000 0.745 384 L CB -0.835 41.180 42.059 -0.074 0.000 0.892 384 L HN 0.565 nan 8.230 nan 0.000 0.431 385 D N -2.206 118.158 120.400 -0.060 0.000 2.363 385 D HA -0.200 4.440 4.640 0.000 0.000 0.220 385 D C 0.803 177.077 176.300 -0.043 0.000 0.994 385 D CA 0.514 54.483 54.000 -0.052 0.000 0.890 385 D CB -0.206 40.559 40.800 -0.059 0.000 0.906 385 D HN 0.256 nan 8.370 nan 0.000 0.530 386 D N -0.683 119.692 120.400 -0.042 0.000 3.017 386 D HA -0.187 4.453 4.640 0.000 0.000 0.220 386 D C 0.581 176.852 176.300 -0.049 0.000 1.141 386 D CA 1.038 55.016 54.000 -0.036 0.000 0.848 386 D CB -1.496 39.289 40.800 -0.025 0.000 1.102 386 D HN 0.418 nan 8.370 nan 0.000 0.427 387 S N -0.753 114.911 115.700 -0.060 0.000 2.575 387 S HA 0.134 4.604 4.470 0.000 0.000 0.215 387 S C 1.208 175.757 174.600 -0.086 0.000 0.966 387 S CA -0.380 57.780 58.200 -0.066 0.000 0.911 387 S CB 0.321 63.484 63.200 -0.062 0.000 0.780 387 S HN 0.492 nan 8.310 nan 0.000 0.514 388 I N 2.787 123.299 120.570 -0.098 0.000 2.752 388 I HA 0.066 4.236 4.170 0.000 0.000 0.287 388 I C 0.173 176.191 176.117 -0.164 0.000 1.188 388 I CA -0.051 61.164 61.300 -0.141 0.000 1.427 388 I CB 0.509 38.414 38.000 -0.159 0.000 1.365 388 I HN 0.296 nan 8.210 nan 0.000 0.585 389 N N 7.684 126.257 118.700 -0.212 0.000 2.558 389 N HA 0.213 4.953 4.740 0.000 0.000 0.233 389 N C 0.175 175.509 175.510 -0.294 0.000 1.038 389 N CA -0.643 52.261 53.050 -0.244 0.000 0.934 389 N CB 0.635 38.934 38.487 -0.312 0.000 1.175 389 N HN 0.694 nan 8.380 nan 0.000 0.512 390 M N 2.365 121.837 119.600 -0.213 0.000 2.704 390 M HA -0.022 4.458 4.480 0.000 0.000 0.215 390 M C 1.617 177.930 176.300 0.021 0.000 1.156 390 M CA 0.471 55.678 55.300 -0.155 0.000 1.002 390 M CB -0.070 32.584 32.600 0.090 0.000 1.781 390 M HN 0.475 nan 8.290 nan 0.000 0.486 391 K N 0.111 120.467 120.400 -0.073 0.000 2.335 391 K HA 0.063 4.383 4.320 0.000 0.000 0.195 391 K C -0.160 176.532 176.600 0.153 0.000 1.058 391 K CA 0.344 56.640 56.287 0.016 0.000 0.988 391 K CB 0.530 32.970 32.500 -0.099 0.000 0.880 391 K HN 0.398 nan 8.250 nan 0.000 0.513 392 H N -0.011 119.051 119.070 -0.013 0.000 2.597 392 H HA 0.051 4.607 4.556 0.000 0.000 0.303 392 H C 0.056 175.365 175.328 -0.032 0.000 1.057 392 H CA -0.761 55.277 56.048 -0.016 0.000 1.261 392 H CB 0.984 30.705 29.762 -0.069 0.000 1.397 392 H HN 0.067 nan 8.280 nan 0.000 0.461 393 F N 3.044 123.008 119.950 0.023 0.000 2.192 393 F HA -0.253 4.274 4.527 0.000 0.000 0.301 393 F C 2.012 177.802 175.800 -0.017 0.000 1.079 393 F CA 1.507 59.531 58.000 0.040 0.000 1.303 393 F CB 0.122 38.905 39.000 -0.362 0.000 1.024 393 F HN 0.559 nan 8.300 nan 0.000 0.494 394 E N 0.236 120.347 120.200 -0.148 0.000 2.171 394 E HA -0.191 4.159 4.350 0.000 0.000 0.197 394 E C 2.392 178.824 176.600 -0.280 0.000 0.997 394 E CA 1.358 57.623 56.400 -0.226 0.000 0.810 394 E CB -0.597 29.036 29.700 -0.111 0.000 0.738 394 E HN 0.432 nan 8.360 nan 0.000 0.467 395 S N 0.503 116.019 115.700 -0.307 0.000 2.365 395 S HA -0.172 4.298 4.470 0.000 0.000 0.225 395 S C 1.845 176.192 174.600 -0.422 0.000 1.039 395 S CA 1.384 59.351 58.200 -0.388 0.000 1.033 395 S CB -0.531 62.332 63.200 -0.561 0.000 0.887 395 S HN 0.275 nan 8.310 nan 0.000 0.447 396 F N 1.610 121.389 119.950 -0.285 0.000 2.146 396 F HA -0.028 4.499 4.527 0.000 0.000 0.298 396 F C 2.450 178.048 175.800 -0.336 0.000 1.096 396 F CA 0.811 58.632 58.000 -0.298 0.000 1.275 396 F CB -0.312 38.448 39.000 -0.399 0.000 1.008 396 F HN 0.057 nan 8.300 nan 0.000 0.480 397 K N 0.320 120.486 120.400 -0.389 0.000 2.063 397 K HA -0.175 4.145 4.320 0.000 0.000 0.208 397 K C 2.126 178.640 176.600 -0.142 0.000 1.048 397 K CA 1.461 57.446 56.287 -0.503 0.000 0.928 397 K CB -0.241 31.880 32.500 -0.632 0.000 0.713 397 K HN 0.237 nan 8.250 nan 0.000 0.442 398 R N 0.326 120.759 120.500 -0.111 0.000 2.081 398 R HA -0.091 4.249 4.340 0.000 0.000 0.235 398 R C 2.397 178.735 176.300 0.065 0.000 1.131 398 R CA 1.294 57.387 56.100 -0.011 0.000 0.960 398 R CB -0.392 29.887 30.300 -0.034 0.000 0.856 398 R HN 0.183 nan 8.270 nan 0.000 0.436 399 A N 1.405 124.254 122.820 0.049 0.000 1.940 399 A HA -0.209 4.111 4.320 0.000 0.000 0.219 399 A C 1.503 179.215 177.584 0.212 0.000 1.176 399 A CA 1.824 53.936 52.037 0.126 0.000 0.631 399 A CB -0.397 18.664 19.000 0.103 0.000 0.814 399 A HN 0.173 nan 8.150 nan 0.000 0.446 400 D N 0.042 120.549 120.400 0.179 0.000 2.117 400 D HA -0.130 4.510 4.640 0.000 0.000 0.197 400 D C 1.883 178.274 176.300 0.153 0.000 0.987 400 D CA 1.004 55.122 54.000 0.196 0.000 0.829 400 D CB -0.218 40.762 40.800 0.301 0.000 0.961 400 D HN 0.348 nan 8.370 nan 0.000 0.460 401 I N 0.339 120.999 120.570 0.149 0.000 2.179 401 I HA -0.262 3.908 4.170 0.000 0.000 0.242 401 I C 2.359 178.524 176.117 0.080 0.000 1.088 401 I CA 0.903 62.242 61.300 0.065 0.000 1.357 401 I CB -1.340 36.695 38.000 0.057 0.000 1.051 401 I HN 0.101 nan 8.210 nan 0.000 0.409 402 Y N 2.270 122.620 120.300 0.083 0.000 2.114 402 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 402 Y C 2.577 178.610 175.900 0.223 0.000 1.165 402 Y CA 2.334 60.541 58.100 0.179 0.000 1.148 402 Y CB -0.279 38.282 38.460 0.168 0.000 0.972 402 Y HN 0.104 nan 8.280 nan 0.000 0.504 403 A N 0.611 123.520 122.820 0.148 0.000 1.930 403 A HA -0.190 4.130 4.320 0.000 0.000 0.217 403 A C 2.451 180.081 177.584 0.077 0.000 1.175 403 A CA 1.574 53.690 52.037 0.132 0.000 0.627 403 A CB -0.903 18.254 19.000 0.261 0.000 0.815 403 A HN 0.702 nan 8.150 nan 0.000 0.443 404 M N -0.083 119.500 119.600 -0.027 0.000 2.279 404 M HA -0.090 4.390 4.480 0.000 0.000 0.264 404 M C 1.891 178.000 176.300 -0.317 0.000 1.062 404 M CA 1.640 56.836 55.300 -0.175 0.000 1.099 404 M CB -0.308 32.117 32.600 -0.293 0.000 1.394 404 M HN 0.400 nan 8.290 nan 0.000 0.426 405 G N 0.731 109.405 108.800 -0.210 0.000 2.394 405 G HA2 -0.141 3.819 3.960 0.000 0.000 0.214 405 G HA3 -0.141 3.819 3.960 0.000 0.000 0.214 405 G C 1.372 176.431 174.900 0.265 0.000 1.176 405 G CA 0.555 45.554 45.100 -0.169 0.000 0.786 405 G HN 0.464 nan 8.290 nan 0.000 0.533 406 L N 0.465 121.870 121.223 0.302 0.000 2.079 406 L HA -0.114 4.226 4.340 0.000 0.000 0.210 406 L C 2.938 180.064 176.870 0.425 0.000 1.081 406 L CA 0.504 55.488 54.840 0.241 0.000 0.752 406 L CB -0.583 41.355 42.059 -0.202 0.000 0.896 406 L HN 0.091 nan 8.230 nan 0.000 0.433 407 V N -0.610 119.539 119.914 0.391 0.000 2.358 407 V HA -0.269 3.851 4.120 0.000 0.000 0.246 407 V C 2.250 178.655 176.094 0.518 0.000 1.047 407 V CA 1.773 64.341 62.300 0.447 0.000 1.035 407 V CB -0.598 31.426 31.823 0.335 0.000 0.658 407 V HN 0.297 nan 8.190 nan 0.000 0.452 408 F N -1.357 118.705 119.950 0.187 0.000 2.202 408 F HA -0.267 4.260 4.527 0.000 0.000 0.301 408 F C 2.288 178.180 175.800 0.154 0.000 1.082 408 F CA 1.601 59.658 58.000 0.096 0.000 1.313 408 F CB -0.267 38.736 39.000 0.005 0.000 1.024 408 F HN 0.320 nan 8.300 nan 0.000 0.495 409 W N 1.950 123.461 121.300 0.351 0.000 2.355 409 W HA -0.198 4.462 4.660 0.000 0.000 0.309 409 W C 2.169 178.880 176.519 0.320 0.000 1.206 409 W CA 1.905 59.487 57.345 0.396 0.000 1.284 409 W CB -0.433 29.331 29.460 0.507 0.000 1.145 409 W HN -0.004 nan 8.180 nan 0.000 0.502 410 E N 0.011 120.451 120.200 0.399 0.000 2.160 410 E HA -0.246 4.104 4.350 0.000 0.000 0.195 410 E C 2.085 178.729 176.600 0.074 0.000 0.991 410 E CA 1.722 58.224 56.400 0.169 0.000 0.810 410 E CB -0.411 29.561 29.700 0.454 0.000 0.742 410 E HN 0.416 nan 8.360 nan 0.000 0.466 411 I N 1.034 121.660 120.570 0.094 0.000 2.162 411 I HA -0.196 3.974 4.170 0.000 0.000 0.238 411 I C 2.624 178.656 176.117 -0.141 0.000 1.076 411 I CA 0.831 62.129 61.300 -0.003 0.000 1.353 411 I CB -0.443 37.532 38.000 -0.042 0.000 1.063 411 I HN 0.057 nan 8.210 nan 0.000 0.408 412 A N 0.739 123.392 122.820 -0.279 0.000 1.986 412 A HA -0.270 4.050 4.320 0.000 0.000 0.220 412 A C 2.383 179.753 177.584 -0.356 0.000 1.171 412 A CA 1.800 53.507 52.037 -0.551 0.000 0.640 412 A CB -0.787 17.536 19.000 -1.128 0.000 0.811 412 A HN 0.337 nan 8.150 nan 0.000 0.451 413 R N -0.622 119.801 120.500 -0.129 0.000 2.127 413 R HA -0.080 4.260 4.340 0.000 0.000 0.238 413 R C 1.375 177.688 176.300 0.022 0.000 1.134 413 R CA 1.319 57.445 56.100 0.043 0.000 0.975 413 R CB -0.077 30.017 30.300 -0.343 0.000 0.865 413 R HN 0.412 nan 8.270 nan 0.000 0.447 414 R N -0.855 119.623 120.500 -0.037 0.000 2.427 414 R HA 0.094 4.434 4.340 0.000 0.000 0.262 414 R C -0.176 176.078 176.300 -0.076 0.000 0.943 414 R CA -0.087 55.997 56.100 -0.027 0.000 1.081 414 R CB 0.254 30.534 30.300 -0.033 0.000 1.166 414 R HN 0.110 nan 8.270 nan 0.000 0.534 415 C N 2.326 121.576 119.300 -0.084 0.000 2.345 415 C HA 0.245 4.706 4.460 0.000 0.000 0.349 415 C C 0.947 175.912 174.990 -0.041 0.000 1.130 415 C CA -0.327 58.622 59.018 -0.115 0.000 1.574 415 C CB -0.845 26.774 27.740 -0.203 0.000 2.108 415 C HN 0.321 nan 8.230 nan 0.000 0.516 416 S N 6.172 121.838 115.700 -0.056 0.000 2.422 416 S HA 0.527 4.997 4.470 0.000 0.000 0.283 416 S C -0.330 174.279 174.600 0.015 0.000 1.163 416 S CA -0.398 57.816 58.200 0.023 0.000 1.054 416 S CB -0.163 62.979 63.200 -0.096 0.000 0.967 416 S HN 0.708 nan 8.310 nan 0.000 0.499 417 I N 4.578 125.176 120.570 0.046 0.000 2.359 417 I HA 0.403 4.573 4.170 0.000 0.000 0.284 417 I C 1.009 177.150 176.117 0.040 0.000 1.018 417 I CA -0.615 60.699 61.300 0.023 0.000 1.173 417 I CB 1.078 39.087 38.000 0.015 0.000 1.326 417 I HN 0.878 nan 8.210 nan 0.000 0.462 418 G N 4.399 113.217 108.800 0.030 0.000 2.324 418 G HA2 -0.103 3.857 3.960 0.000 0.000 0.292 418 G HA3 -0.103 3.857 3.960 0.000 0.000 0.292 418 G C 1.000 175.931 174.900 0.051 0.000 1.079 418 G CA 0.388 45.507 45.100 0.031 0.000 1.026 418 G HN 1.381 nan 8.290 nan 0.000 0.506 419 G N -0.827 108.022 108.800 0.080 0.000 2.284 419 G HA2 -0.266 3.694 3.960 0.000 0.000 0.268 419 G HA3 -0.266 3.694 3.960 0.000 0.000 0.268 419 G C 0.833 175.819 174.900 0.143 0.000 0.980 419 G CA 1.158 46.333 45.100 0.125 0.000 0.631 419 G HN 2.363 nan 8.290 nan 0.000 0.548 420 I N -0.321 120.310 120.570 0.102 0.000 2.325 420 I HA 0.749 4.919 4.170 0.000 0.000 0.291 420 I C 0.203 176.390 176.117 0.117 0.000 1.019 420 I CA -0.668 60.648 61.300 0.026 0.000 1.302 420 I CB 0.841 38.856 38.000 0.026 0.000 1.401 420 I HN 0.424 nan 8.210 nan 0.000 0.485 421 H N 2.492 121.571 119.070 0.016 0.000 3.060 421 H HA 0.474 5.030 4.556 0.000 0.000 0.330 421 H C -1.588 173.741 175.328 0.001 0.000 1.305 421 H CA -0.941 55.119 56.048 0.021 0.000 1.209 421 H CB 0.810 30.570 29.762 -0.003 0.000 1.913 421 H HN 0.580 nan 8.280 nan 0.000 0.534 422 E N 0.954 121.202 120.200 0.081 0.000 2.312 422 E HA 0.198 4.548 4.350 0.000 0.000 0.259 422 E C -0.336 176.274 176.600 0.017 0.000 1.122 422 E CA -0.456 55.935 56.400 -0.015 0.000 0.922 422 E CB 0.613 30.284 29.700 -0.048 0.000 1.109 422 E HN 0.399 nan 8.360 nan 0.000 0.442 423 D N 0.497 120.862 120.400 -0.058 0.000 2.304 423 D HA 0.003 4.643 4.640 0.000 0.000 0.247 423 D C -0.277 175.952 176.300 -0.119 0.000 1.089 423 D CA -0.234 53.738 54.000 -0.046 0.000 0.910 423 D CB 0.395 41.148 40.800 -0.079 0.000 1.199 423 D HN 0.348 nan 8.370 nan 0.000 0.426 424 Y N 1.568 121.791 120.300 -0.128 0.000 2.712 424 Y HA -0.023 4.527 4.550 0.000 0.000 0.333 424 Y C -0.267 175.528 175.900 -0.175 0.000 1.225 424 Y CA 0.792 58.798 58.100 -0.158 0.000 1.499 424 Y CB 0.389 38.736 38.460 -0.188 0.000 1.288 424 Y HN 0.126 nan 8.280 nan 0.000 0.575 425 Q N 5.744 124.689 119.800 -1.425 0.000 2.320 425 Q HA 0.350 4.690 4.340 0.000 0.000 0.272 425 Q C -1.169 174.502 176.000 -0.548 0.000 1.023 425 Q CA -0.775 54.476 55.803 -0.920 0.000 0.855 425 Q CB 2.269 30.463 28.738 -0.906 0.000 1.367 425 Q HN 0.838 nan 8.270 nan 0.000 0.406 426 L N 2.574 123.755 121.223 -0.069 0.000 2.464 426 L HA 0.338 4.678 4.340 0.000 0.000 0.264 426 L C -1.968 175.069 176.870 0.277 0.000 1.199 426 L CA -1.571 53.415 54.840 0.244 0.000 0.818 426 L CB 0.256 42.500 42.059 0.308 0.000 1.102 426 L HN 0.247 nan 8.230 nan 0.000 0.473 427 P HA -0.015 nan 4.420 nan 0.000 0.269 427 P C -0.875 176.133 177.300 -0.487 0.000 1.209 427 P CA 0.238 62.963 63.100 -0.625 0.000 0.776 427 P CB 0.089 31.205 31.700 -0.974 0.000 0.876 428 Y N -0.612 119.410 120.300 -0.463 0.000 3.825 428 Y HA -0.314 4.236 4.550 0.000 0.000 0.221 428 Y C 1.215 176.971 175.900 -0.240 0.000 1.195 428 Y CA -0.155 57.719 58.100 -0.376 0.000 1.699 428 Y CB -2.741 35.534 38.460 -0.307 0.000 1.531 428 Y HN 0.500 nan 8.280 nan 0.000 0.640 429 Y N -0.091 120.211 120.300 0.002 0.000 2.421 429 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 429 Y C 1.475 177.398 175.900 0.038 0.000 1.136 429 Y CA 1.393 59.519 58.100 0.043 0.000 1.255 429 Y CB -0.329 38.170 38.460 0.066 0.000 0.991 429 Y HN 0.305 nan 8.280 nan 0.000 0.552 430 D N -0.300 119.655 120.400 -0.741 0.000 2.379 430 D HA 0.060 4.700 4.640 0.000 0.000 0.208 430 D C 1.057 177.210 176.300 -0.247 0.000 1.065 430 D CA 0.341 54.060 54.000 -0.467 0.000 0.848 430 D CB -0.438 39.956 40.800 -0.677 0.000 0.949 430 D HN 0.499 nan 8.370 nan 0.000 0.509 431 L N -0.124 120.970 121.223 -0.215 0.000 2.766 431 L HA 0.419 4.759 4.340 0.000 0.000 0.242 431 L C -0.104 176.691 176.870 -0.126 0.000 1.136 431 L CA -0.366 54.374 54.840 -0.167 0.000 0.933 431 L CB 1.331 43.264 42.059 -0.210 0.000 1.241 431 L HN -0.001 nan 8.230 nan 0.000 0.522 432 V N -0.323 119.544 119.914 -0.079 0.000 3.098 432 V HA 0.440 4.560 4.120 0.000 0.000 0.294 432 V C -2.462 173.634 176.094 0.004 0.000 1.351 432 V CA -1.303 60.970 62.300 -0.045 0.000 0.999 432 V CB 2.879 34.665 31.823 -0.061 0.000 1.104 432 V HN -0.102 nan 8.190 nan 0.000 0.438 433 P HA 0.259 nan 4.420 nan 0.000 0.270 433 P C -0.596 176.735 177.300 0.052 0.000 1.223 433 P CA 0.114 63.233 63.100 0.031 0.000 0.785 433 P CB 0.352 32.063 31.700 0.019 0.000 0.923 434 S N 1.755 117.494 115.700 0.064 0.000 2.552 434 S HA 0.005 4.475 4.470 0.000 0.000 0.289 434 S C 0.381 175.017 174.600 0.060 0.000 1.304 434 S CA 0.366 58.612 58.200 0.076 0.000 1.063 434 S CB -0.417 62.829 63.200 0.077 0.000 0.848 434 S HN 0.778 nan 8.310 nan 0.000 0.499 435 D N 1.406 121.846 120.400 0.067 0.000 2.848 435 D HA -0.103 4.537 4.640 0.000 0.000 0.245 435 D C -2.557 173.771 176.300 0.047 0.000 1.122 435 D CA -0.179 53.855 54.000 0.055 0.000 0.769 435 D CB -0.590 40.235 40.800 0.042 0.000 1.025 435 D HN 0.246 nan 8.370 nan 0.000 0.423 436 P HA 0.106 nan 4.420 nan 0.000 0.269 436 P C -0.118 177.200 177.300 0.030 0.000 1.215 436 P CA -0.199 62.921 63.100 0.034 0.000 0.780 436 P CB 0.722 32.444 31.700 0.037 0.000 0.898 437 S N 0.412 116.119 115.700 0.013 0.000 2.672 437 S HA 0.192 4.662 4.470 0.000 0.000 0.276 437 S C 1.199 175.803 174.600 0.007 0.000 1.207 437 S CA -0.690 57.517 58.200 0.012 0.000 1.002 437 S CB 0.565 63.767 63.200 0.004 0.000 0.998 437 S HN 0.142 nan 8.310 nan 0.000 0.542 438 V N 1.187 121.108 119.914 0.011 0.000 2.392 438 V HA -0.161 3.960 4.120 0.000 0.000 0.249 438 V C 2.689 178.774 176.094 -0.015 0.000 1.059 438 V CA 2.346 64.650 62.300 0.007 0.000 1.051 438 V CB -1.240 30.591 31.823 0.014 0.000 0.658 438 V HN 1.031 nan 8.190 nan 0.000 0.455 439 E N 0.106 120.295 120.200 -0.018 0.000 2.072 439 E HA -0.200 4.151 4.350 0.000 0.000 0.190 439 E C 2.237 178.809 176.600 -0.047 0.000 0.982 439 E CA 1.091 57.473 56.400 -0.030 0.000 0.803 439 E CB -0.018 29.669 29.700 -0.023 0.000 0.755 439 E HN 0.712 nan 8.360 nan 0.000 0.453 440 E N 0.007 120.181 120.200 -0.043 0.000 2.085 440 E HA -0.217 4.133 4.350 0.000 0.000 0.194 440 E C 2.134 178.676 176.600 -0.097 0.000 0.994 440 E CA 1.177 57.541 56.400 -0.061 0.000 0.801 440 E CB -0.050 29.623 29.700 -0.045 0.000 0.743 440 E HN 0.314 nan 8.360 nan 0.000 0.453 441 M N 0.238 119.784 119.600 -0.089 0.000 2.099 441 M HA -0.119 4.362 4.480 0.000 0.000 0.262 441 M C 2.332 178.537 176.300 -0.158 0.000 1.067 441 M CA 1.363 56.583 55.300 -0.135 0.000 1.124 441 M CB -0.891 31.668 32.600 -0.067 0.000 1.353 441 M HN 0.038 nan 8.290 nan 0.000 0.410 442 R N 0.622 121.058 120.500 -0.106 0.000 2.105 442 R HA -0.198 4.142 4.340 0.000 0.000 0.239 442 R C 2.240 178.470 176.300 -0.117 0.000 1.135 442 R CA 1.840 57.878 56.100 -0.104 0.000 0.967 442 R CB -0.131 30.127 30.300 -0.071 0.000 0.861 442 R HN 0.305 nan 8.270 nan 0.000 0.442 443 K N -0.156 120.176 120.400 -0.113 0.000 2.025 443 K HA -0.089 4.231 4.320 0.000 0.000 0.207 443 K C 1.822 178.336 176.600 -0.144 0.000 1.049 443 K CA 1.621 57.842 56.287 -0.110 0.000 0.933 443 K CB 0.119 32.563 32.500 -0.094 0.000 0.714 443 K HN 0.087 nan 8.250 nan 0.000 0.438 444 V N 0.420 120.215 119.914 -0.199 0.000 2.453 444 V HA -0.163 3.957 4.120 0.000 0.000 0.247 444 V C 2.210 178.120 176.094 -0.306 0.000 1.048 444 V CA 1.251 63.391 62.300 -0.267 0.000 1.049 444 V CB 0.073 31.673 31.823 -0.371 0.000 0.672 444 V HN 0.140 nan 8.190 nan 0.000 0.457 445 V N -1.383 118.339 119.914 -0.319 0.000 2.374 445 V HA -0.139 3.981 4.120 0.000 0.000 0.241 445 V C 2.420 178.417 176.094 -0.161 0.000 1.034 445 V CA 1.845 63.982 62.300 -0.270 0.000 1.037 445 V CB -0.198 31.468 31.823 -0.263 0.000 0.682 445 V HN 0.571 nan 8.190 nan 0.000 0.463 446 C N -0.252 118.963 119.300 -0.141 0.000 2.587 446 C HA -0.028 4.433 4.460 0.000 0.000 0.282 446 C C 2.606 177.545 174.990 -0.084 0.000 1.277 446 C CA 0.572 59.529 59.018 -0.102 0.000 1.702 446 C CB -0.590 27.094 27.740 -0.093 0.000 2.113 446 C HN 0.599 nan 8.230 nan 0.000 0.490 447 E N 0.751 120.898 120.200 -0.087 0.000 1.997 447 E HA -0.208 4.142 4.350 0.000 0.000 0.196 447 E C 2.066 178.623 176.600 -0.072 0.000 0.990 447 E CA 1.010 57.367 56.400 -0.072 0.000 0.845 447 E CB -0.386 29.272 29.700 -0.071 0.000 0.795 447 E HN 0.576 nan 8.360 nan 0.000 0.479 448 Q N 0.732 120.480 119.800 -0.087 0.000 2.522 448 Q HA -0.149 4.191 4.340 0.000 0.000 0.216 448 Q C -0.300 175.653 176.000 -0.078 0.000 0.986 448 Q CA 0.610 56.363 55.803 -0.084 0.000 0.901 448 Q CB -0.316 28.360 28.738 -0.103 0.000 0.954 448 Q HN 0.186 nan 8.270 nan 0.000 0.502 449 K N 0.325 120.677 120.400 -0.081 0.000 3.156 449 K HA -0.206 4.114 4.320 0.000 0.000 0.266 449 K C -0.815 175.751 176.600 -0.057 0.000 0.966 449 K CA 0.277 56.530 56.287 -0.057 0.000 0.719 449 K CB -1.814 30.672 32.500 -0.024 0.000 1.333 449 K HN 0.279 nan 8.250 nan 0.000 0.468 450 L N 0.183 121.338 121.223 -0.113 0.000 2.344 450 L HA 0.560 4.900 4.340 0.000 0.000 0.272 450 L C 0.451 177.248 176.870 -0.121 0.000 1.035 450 L CA -1.015 53.753 54.840 -0.119 0.000 0.807 450 L CB 1.347 43.304 42.059 -0.169 0.000 1.237 450 L HN 0.065 nan 8.230 nan 0.000 0.442 451 R N 0.922 121.363 120.500 -0.098 0.000 2.855 451 R HA 0.549 4.889 4.340 0.000 0.000 0.266 451 R C -2.595 173.493 176.300 -0.354 0.000 1.034 451 R CA -2.146 53.814 56.100 -0.232 0.000 0.944 451 R CB 1.070 31.208 30.300 -0.270 0.000 1.219 451 R HN 0.206 nan 8.270 nan 0.000 0.474 452 P HA 0.051 nan 4.420 nan 0.000 0.267 452 P C -0.878 176.229 177.300 -0.323 0.000 1.200 452 P CA -0.122 62.422 63.100 -0.927 0.000 0.772 452 P CB 0.401 30.915 31.700 -1.976 0.000 0.855 453 N N 2.350 120.995 118.700 -0.091 0.000 2.452 453 N HA 0.090 4.830 4.740 0.000 0.000 0.266 453 N C -0.572 175.055 175.510 0.195 0.000 1.175 453 N CA 0.072 53.167 53.050 0.075 0.000 0.945 453 N CB -0.240 38.275 38.487 0.047 0.000 1.063 453 N HN 0.254 nan 8.380 nan 0.000 0.472 454 I N 5.460 126.113 120.570 0.138 0.000 2.278 454 I HA 0.205 4.375 4.170 0.000 0.000 0.296 454 I C -1.717 174.214 176.117 -0.309 0.000 1.121 454 I CA -1.853 59.442 61.300 -0.007 0.000 1.267 454 I CB 0.383 38.525 38.000 0.237 0.000 1.447 454 I HN 0.437 nan 8.210 nan 0.000 0.509 455 P HA -0.103 nan 4.420 nan 0.000 0.267 455 P C 0.462 177.546 177.300 -0.360 0.000 1.175 455 P CA 0.436 63.132 63.100 -0.673 0.000 0.763 455 P CB 0.631 31.629 31.700 -1.169 0.000 0.795 456 N N 2.428 121.025 118.700 -0.171 0.000 2.106 456 N HA -0.165 4.575 4.740 0.000 0.000 0.188 456 N C 1.727 177.248 175.510 0.019 0.000 1.029 456 N CA 1.348 54.371 53.050 -0.045 0.000 0.848 456 N CB -0.255 38.216 38.487 -0.027 0.000 1.007 456 N HN 0.373 nan 8.380 nan 0.000 0.423 457 R N -0.820 119.689 120.500 0.015 0.000 2.170 457 R HA -0.142 4.198 4.340 0.000 0.000 0.242 457 R C 0.893 177.344 176.300 0.251 0.000 1.145 457 R CA 1.289 57.455 56.100 0.109 0.000 0.984 457 R CB -0.918 29.448 30.300 0.109 0.000 0.869 457 R HN 0.291 nan 8.270 nan 0.000 0.455 458 W N 1.543 122.855 121.300 0.020 0.000 2.662 458 W HA -0.026 4.634 4.660 0.000 0.000 0.249 458 W C 1.288 177.815 176.519 0.015 0.000 1.251 458 W CA 0.212 57.566 57.345 0.015 0.000 1.277 458 W CB -0.317 29.160 29.460 0.027 0.000 1.140 458 W HN 0.268 nan 8.180 nan 0.000 0.645 459 Q N -1.020 118.912 119.800 0.219 0.000 2.356 459 Q HA 0.032 4.372 4.340 0.000 0.000 0.205 459 Q C 2.001 178.056 176.000 0.091 0.000 0.901 459 Q CA 0.371 56.253 55.803 0.132 0.000 0.938 459 Q CB -0.176 28.622 28.738 0.101 0.000 1.081 459 Q HN 0.132 nan 8.270 nan 0.000 0.517 460 S N 1.034 116.794 115.700 0.100 0.000 2.456 460 S HA -0.164 4.307 4.470 0.000 0.000 0.232 460 S C 1.426 176.049 174.600 0.039 0.000 1.046 460 S CA 1.559 59.798 58.200 0.065 0.000 1.175 460 S CB -0.453 62.790 63.200 0.071 0.000 1.129 460 S HN 0.679 nan 8.310 nan 0.000 0.420 461 C N 0.656 119.970 119.300 0.024 0.000 2.407 461 C HA 0.741 5.202 4.460 0.000 0.000 0.366 461 C C 1.652 176.637 174.990 -0.008 0.000 1.213 461 C CA -0.783 58.235 59.018 0.000 0.000 2.011 461 C CB 1.166 28.895 27.740 -0.019 0.000 2.306 461 C HN 0.584 nan 8.230 nan 0.000 0.527 462 E N 1.498 121.688 120.200 -0.016 0.000 2.033 462 E HA -0.128 4.222 4.350 0.000 0.000 0.199 462 E C 2.113 178.688 176.600 -0.042 0.000 1.011 462 E CA 2.607 58.995 56.400 -0.020 0.000 0.815 462 E CB -0.669 29.018 29.700 -0.022 0.000 0.755 462 E HN 0.865 nan 8.360 nan 0.000 0.451 463 A N 1.069 123.850 122.820 -0.064 0.000 1.859 463 A HA -0.238 4.082 4.320 0.000 0.000 0.218 463 A C 2.270 179.773 177.584 -0.135 0.000 1.209 463 A CA 2.014 53.990 52.037 -0.102 0.000 0.639 463 A CB -1.157 17.772 19.000 -0.119 0.000 0.835 463 A HN 0.416 nan 8.150 nan 0.000 0.450 464 L N -1.001 120.132 121.223 -0.150 0.000 2.129 464 L HA -0.195 4.145 4.340 0.000 0.000 0.212 464 L C 2.674 179.488 176.870 -0.094 0.000 1.087 464 L CA 2.173 56.885 54.840 -0.214 0.000 0.757 464 L CB -1.229 40.727 42.059 -0.171 0.000 0.896 464 L HN 0.456 nan 8.230 nan 0.000 0.434 465 R N -1.223 119.263 120.500 -0.023 0.000 2.057 465 R HA -0.090 4.250 4.340 0.000 0.000 0.229 465 R C 2.290 178.589 176.300 -0.001 0.000 1.136 465 R CA 1.003 57.118 56.100 0.024 0.000 0.952 465 R CB -0.370 29.947 30.300 0.029 0.000 0.848 465 R HN 0.109 nan 8.270 nan 0.000 0.430 466 V N 1.080 120.976 119.914 -0.029 0.000 2.250 466 V HA -0.374 3.747 4.120 0.000 0.000 0.250 466 V C 2.404 178.474 176.094 -0.040 0.000 1.060 466 V CA 1.818 64.098 62.300 -0.032 0.000 1.030 466 V CB -0.473 31.322 31.823 -0.047 0.000 0.643 466 V HN 0.332 nan 8.190 nan 0.000 0.445 467 M N -0.204 119.346 119.600 -0.084 0.000 2.065 467 M HA -0.182 4.298 4.480 0.000 0.000 0.259 467 M C 2.466 178.740 176.300 -0.044 0.000 1.069 467 M CA 2.446 57.689 55.300 -0.095 0.000 1.110 467 M CB -1.458 30.997 32.600 -0.242 0.000 1.328 467 M HN 0.446 nan 8.290 nan 0.000 0.405 468 A N 0.043 122.861 122.820 -0.005 0.000 1.940 468 A HA -0.232 4.088 4.320 0.000 0.000 0.219 468 A C 2.207 179.793 177.584 0.005 0.000 1.176 468 A CA 2.225 54.326 52.037 0.107 0.000 0.631 468 A CB -0.602 18.550 19.000 0.253 0.000 0.814 468 A HN 0.419 nan 8.150 nan 0.000 0.446 469 K N 0.413 120.811 120.400 -0.004 0.000 1.991 469 K HA -0.110 4.210 4.320 0.000 0.000 0.212 469 K C 1.640 178.181 176.600 -0.099 0.000 1.049 469 K CA 2.024 58.296 56.287 -0.025 0.000 0.932 469 K CB -0.642 31.854 32.500 -0.006 0.000 0.717 469 K HN 0.480 nan 8.250 nan 0.000 0.441 470 I N 0.514 121.030 120.570 -0.091 0.000 2.118 470 I HA -0.385 3.785 4.170 0.000 0.000 0.241 470 I C 2.490 178.415 176.117 -0.319 0.000 1.070 470 I CA 2.017 63.237 61.300 -0.133 0.000 1.327 470 I CB -0.398 37.602 38.000 -0.000 0.000 1.034 470 I HN 0.262 nan 8.210 nan 0.000 0.405 471 M N -0.046 119.319 119.600 -0.390 0.000 2.108 471 M HA -0.261 4.219 4.480 0.000 0.000 0.257 471 M C 2.461 178.038 176.300 -1.205 0.000 1.071 471 M CA 1.940 56.684 55.300 -0.927 0.000 1.093 471 M CB -0.604 31.472 32.600 -0.874 0.000 1.345 471 M HN 0.184 nan 8.290 nan 0.000 0.403 472 R N 0.372 120.507 120.500 -0.608 0.000 2.066 472 R HA -0.090 4.250 4.340 0.000 0.000 0.232 472 R C 1.590 177.564 176.300 -0.544 0.000 1.131 472 R CA 1.216 57.116 56.100 -0.333 0.000 0.955 472 R CB -0.458 29.799 30.300 -0.070 0.000 0.851 472 R HN 0.539 nan 8.270 nan 0.000 0.432 473 E N -0.101 119.750 120.200 -0.581 0.000 2.526 473 E HA -0.067 4.284 4.350 0.000 0.000 0.198 473 E C 1.001 177.177 176.600 -0.707 0.000 1.091 473 E CA 0.096 55.981 56.400 -0.859 0.000 0.880 473 E CB 0.078 29.578 29.700 -0.334 0.000 0.873 473 E HN 0.325 nan 8.360 nan 0.000 0.527 474 C N -0.682 118.276 119.300 -0.571 0.000 2.964 474 C HA 0.095 4.555 4.460 0.000 0.000 0.358 474 C C 1.378 176.382 174.990 0.022 0.000 1.289 474 C CA -0.575 58.260 59.018 -0.306 0.000 1.856 474 C CB -0.272 27.224 27.740 -0.406 0.000 2.488 474 C HN 0.614 nan 8.230 nan 0.000 0.604 475 W N 0.590 121.828 121.300 -0.103 0.000 3.256 475 W HA 0.301 4.962 4.660 0.000 0.000 0.269 475 W C 0.621 177.268 176.519 0.213 0.000 1.310 475 W CA -1.264 56.159 57.345 0.130 0.000 1.673 475 W CB -1.525 27.986 29.460 0.085 0.000 1.115 475 W HN 0.396 nan 8.180 nan 0.000 0.686 476 Y N 0.590 121.070 120.300 0.299 0.000 2.903 476 Y HA -0.042 4.508 4.550 0.000 0.000 0.338 476 Y C 1.866 177.848 175.900 0.137 0.000 1.265 476 Y CA 0.106 58.312 58.100 0.176 0.000 1.532 476 Y CB 0.569 39.094 38.460 0.109 0.000 1.293 476 Y HN -0.091 nan 8.280 nan 0.000 0.609 477 A N 2.875 125.843 122.820 0.247 0.000 1.930 477 A HA -0.178 4.143 4.320 0.000 0.000 0.217 477 A C 1.081 178.707 177.584 0.069 0.000 1.175 477 A CA 0.898 52.996 52.037 0.103 0.000 0.627 477 A CB -0.268 18.762 19.000 0.049 0.000 0.815 477 A HN 0.761 nan 8.150 nan 0.000 0.443 478 N N 0.408 119.160 118.700 0.087 0.000 2.408 478 N HA 0.217 4.957 4.740 0.000 0.000 0.257 478 N C 1.135 176.706 175.510 0.100 0.000 1.064 478 N CA 0.586 53.666 53.050 0.051 0.000 0.952 478 N CB 1.287 39.778 38.487 0.007 0.000 1.093 478 N HN 0.115 nan 8.380 nan 0.000 0.490 479 G N 3.351 112.185 108.800 0.056 0.000 2.446 479 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 479 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 479 G C 1.300 176.242 174.900 0.070 0.000 1.168 479 G CA 1.031 46.168 45.100 0.061 0.000 0.771 479 G HN 0.715 nan 8.290 nan 0.000 0.551 480 A N 0.658 123.502 122.820 0.040 0.000 2.186 480 A HA 0.290 4.610 4.320 0.000 0.000 0.219 480 A C 2.559 180.184 177.584 0.069 0.000 1.159 480 A CA 2.069 54.127 52.037 0.035 0.000 0.680 480 A CB -0.387 18.622 19.000 0.015 0.000 0.787 480 A HN 0.811 nan 8.150 nan 0.000 0.467 481 A N -0.572 122.319 122.820 0.118 0.000 2.132 481 A HA 0.197 4.517 4.320 0.000 0.000 0.213 481 A C 1.334 179.151 177.584 0.387 0.000 1.154 481 A CA -0.143 52.005 52.037 0.187 0.000 0.753 481 A CB -0.017 19.025 19.000 0.069 0.000 0.826 481 A HN 0.540 nan 8.150 nan 0.000 0.469 482 R N -0.446 120.230 120.500 0.294 0.000 2.679 482 R HA 0.442 4.783 4.340 0.000 0.000 0.269 482 R C -0.409 175.934 176.300 0.073 0.000 1.076 482 R CA -0.440 55.748 56.100 0.147 0.000 1.160 482 R CB 0.315 30.667 30.300 0.088 0.000 1.054 482 R HN 0.304 nan 8.270 nan 0.000 0.507 483 L N 0.638 121.857 121.223 -0.006 0.000 2.476 483 L HA 0.119 4.459 4.340 0.000 0.000 0.264 483 L C 0.971 177.849 176.870 0.013 0.000 1.224 483 L CA 0.029 54.868 54.840 -0.001 0.000 0.821 483 L CB 0.396 42.428 42.059 -0.045 0.000 1.101 483 L HN 0.757 nan 8.230 nan 0.000 0.488 484 T N -1.933 112.636 114.554 0.025 0.000 2.943 484 T HA 0.503 4.853 4.350 0.000 0.000 0.284 484 T C 0.886 175.611 174.700 0.042 0.000 1.015 484 T CA -0.287 61.842 62.100 0.048 0.000 1.042 484 T CB 1.739 70.639 68.868 0.053 0.000 1.055 484 T HN 0.614 nan 8.240 nan 0.000 0.500 485 A N 1.146 124.011 122.820 0.074 0.000 1.883 485 A HA 0.010 4.330 4.320 0.000 0.000 0.217 485 A C 2.231 179.829 177.584 0.025 0.000 1.186 485 A CA 1.427 53.478 52.037 0.024 0.000 0.624 485 A CB -1.153 17.836 19.000 -0.018 0.000 0.822 485 A HN 0.891 nan 8.150 nan 0.000 0.444 486 L N -1.260 119.988 121.223 0.041 0.000 2.083 486 L HA -0.209 4.131 4.340 0.000 0.000 0.209 486 L C 2.752 179.642 176.870 0.033 0.000 1.083 486 L CA 1.802 56.663 54.840 0.035 0.000 0.752 486 L CB -0.234 41.849 42.059 0.039 0.000 0.899 486 L HN 0.421 nan 8.230 nan 0.000 0.433 487 R N 0.613 121.133 120.500 0.032 0.000 2.070 487 R HA -0.171 4.169 4.340 0.000 0.000 0.232 487 R C 2.044 178.361 176.300 0.028 0.000 1.138 487 R CA 2.004 58.120 56.100 0.027 0.000 0.936 487 R CB -0.759 29.556 30.300 0.024 0.000 0.839 487 R HN 0.353 nan 8.270 nan 0.000 0.429 488 I N 0.889 121.476 120.570 0.028 0.000 2.208 488 I HA -0.304 3.866 4.170 0.000 0.000 0.245 488 I C 2.517 178.674 176.117 0.067 0.000 1.097 488 I CA 1.611 62.941 61.300 0.050 0.000 1.363 488 I CB -0.484 37.545 38.000 0.050 0.000 1.051 488 I HN 0.291 nan 8.210 nan 0.000 0.413 489 K N 1.707 122.141 120.400 0.056 0.000 2.063 489 K HA -0.262 4.058 4.320 0.000 0.000 0.208 489 K C 2.165 178.788 176.600 0.038 0.000 1.048 489 K CA 1.716 58.034 56.287 0.053 0.000 0.928 489 K CB -0.014 32.513 32.500 0.045 0.000 0.713 489 K HN 0.174 nan 8.250 nan 0.000 0.442 490 K N 0.065 120.484 120.400 0.032 0.000 1.984 490 K HA -0.125 4.195 4.320 0.000 0.000 0.209 490 K C 2.196 178.807 176.600 0.018 0.000 1.046 490 K CA 2.067 58.369 56.287 0.024 0.000 0.934 490 K CB -0.333 32.181 32.500 0.023 0.000 0.717 490 K HN 0.323 nan 8.250 nan 0.000 0.438 491 T N -0.334 114.232 114.554 0.019 0.000 2.915 491 T HA -0.123 4.227 4.350 0.000 0.000 0.269 491 T C 1.756 176.459 174.700 0.004 0.000 1.071 491 T CA 0.954 63.062 62.100 0.012 0.000 1.132 491 T CB -0.097 68.779 68.868 0.013 0.000 0.878 491 T HN 0.120 nan 8.240 nan 0.000 0.479 492 L N 1.095 122.325 121.223 0.011 0.000 2.240 492 L HA 0.315 4.655 4.340 0.000 0.000 0.211 492 L C 2.829 179.687 176.870 -0.019 0.000 1.106 492 L CA 1.306 56.140 54.840 -0.010 0.000 0.793 492 L CB -0.835 41.228 42.059 0.007 0.000 0.927 492 L HN 0.380 nan 8.230 nan 0.000 0.446 493 S N -1.531 114.167 115.700 -0.003 0.000 2.406 493 S HA -0.181 4.289 4.470 0.000 0.000 0.228 493 S C 1.923 176.517 174.600 -0.009 0.000 1.020 493 S CA 1.074 59.271 58.200 -0.004 0.000 0.965 493 S CB 0.012 63.217 63.200 0.009 0.000 0.798 493 S HN 0.490 nan 8.310 nan 0.000 0.488 494 Q N 1.066 120.862 119.800 -0.007 0.000 1.990 494 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 494 Q C 2.063 178.052 176.000 -0.017 0.000 0.980 494 Q CA 1.619 57.417 55.803 -0.008 0.000 0.832 494 Q CB -0.819 27.917 28.738 -0.004 0.000 0.897 494 Q HN 0.500 nan 8.270 nan 0.000 0.427 495 L N 0.164 121.373 121.223 -0.024 0.000 2.081 495 L HA -0.179 4.161 4.340 0.000 0.000 0.212 495 L C 2.241 179.087 176.870 -0.041 0.000 1.080 495 L CA 2.500 57.319 54.840 -0.035 0.000 0.754 495 L CB -1.217 40.813 42.059 -0.049 0.000 0.893 495 L HN 0.337 nan 8.230 nan 0.000 0.433 496 S N -1.182 114.493 115.700 -0.042 0.000 2.355 496 S HA -0.235 4.235 4.470 0.000 0.000 0.222 496 S C 2.001 176.582 174.600 -0.033 0.000 1.031 496 S CA 1.191 59.365 58.200 -0.043 0.000 0.993 496 S CB -0.572 62.602 63.200 -0.043 0.000 0.859 496 S HN 0.737 nan 8.310 nan 0.000 0.453 497 Q N 0.508 120.294 119.800 -0.024 0.000 2.437 497 Q HA -0.071 4.269 4.340 0.000 0.000 0.210 497 Q C 1.732 177.721 176.000 -0.018 0.000 0.972 497 Q CA 1.252 57.044 55.803 -0.018 0.000 0.903 497 Q CB -0.329 28.402 28.738 -0.012 0.000 0.967 497 Q HN 0.728 nan 8.270 nan 0.000 0.486 498 Q N 0.101 119.889 119.800 -0.020 0.000 2.245 498 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 498 Q C -0.220 175.768 176.000 -0.021 0.000 0.955 498 Q CA 1.125 56.916 55.803 -0.019 0.000 0.870 498 Q CB 0.412 29.138 28.738 -0.020 0.000 0.945 498 Q HN 0.359 nan 8.270 nan 0.000 0.461 499 E N -0.479 119.705 120.200 -0.026 0.000 3.626 499 E HA 0.346 4.696 4.350 0.000 0.000 0.245 499 E C -0.116 176.466 176.600 -0.030 0.000 1.236 499 E CA -0.044 56.340 56.400 -0.027 0.000 1.072 499 E CB 0.624 30.306 29.700 -0.031 0.000 1.309 499 E HN 0.235 nan 8.360 nan 0.000 0.400 500 G N 0.000 108.784 108.800 -0.026 0.000 5.446 500 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 500 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 500 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925