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 3faa_1_C 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 0.000 176.183 176.117 0.111 0.000 1.063 171 I CA 0.000 61.373 61.300 0.121 0.000 1.566 171 I CB 0.000 38.130 38.000 0.216 0.000 1.214 172 S N 3.103 118.856 115.700 0.088 0.000 2.707 172 S HA 0.576 5.046 4.470 0.000 0.000 0.276 172 S C -0.057 174.576 174.600 0.054 0.000 1.179 172 S CA -0.717 57.519 58.200 0.060 0.000 0.992 172 S CB 1.359 64.585 63.200 0.042 0.000 1.030 172 S HN 0.504 nan 8.310 nan 0.000 0.554 173 E N 0.296 120.510 120.200 0.024 0.000 2.481 173 E HA 0.383 4.733 4.350 0.000 0.000 0.263 173 E C 1.352 177.955 176.600 0.006 0.000 0.992 173 E CA 1.436 57.837 56.400 0.002 0.000 0.938 173 E CB -0.307 29.388 29.700 -0.007 0.000 0.933 173 E HN 1.111 nan 8.360 nan 0.000 0.453 174 G N 2.511 111.302 108.800 -0.016 0.000 2.166 174 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 174 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 174 G C 0.429 175.344 174.900 0.025 0.000 0.986 174 G CA 0.574 45.668 45.100 -0.009 0.000 0.683 174 G HN 0.526 nan 8.290 nan 0.000 0.527 175 T N 1.051 115.644 114.554 0.065 0.000 2.882 175 T HA 0.607 4.957 4.350 0.000 0.000 0.287 175 T C 0.621 175.447 174.700 0.210 0.000 1.014 175 T CA 0.740 62.925 62.100 0.141 0.000 1.049 175 T CB 1.488 70.479 68.868 0.205 0.000 1.001 175 T HN 0.967 nan 8.240 nan 0.000 0.525 176 T N -0.336 114.365 114.554 0.245 0.000 2.903 176 T HA 0.497 4.847 4.350 0.000 0.000 0.299 176 T C 1.289 176.163 174.700 0.290 0.000 1.093 176 T CA -0.997 61.292 62.100 0.316 0.000 1.002 176 T CB 0.997 69.957 68.868 0.153 0.000 1.127 176 T HN 0.323 nan 8.240 nan 0.000 0.488 177 L N 0.622 122.037 121.223 0.320 0.000 1.997 177 L HA -0.161 4.179 4.340 0.000 0.000 0.216 177 L C 2.927 179.836 176.870 0.064 0.000 1.074 177 L CA 1.525 56.420 54.840 0.092 0.000 0.763 177 L CB -0.476 41.640 42.059 0.095 0.000 0.890 177 L HN 0.739 nan 8.230 nan 0.000 0.434 178 K N 0.002 120.455 120.400 0.088 0.000 2.059 178 K HA -0.240 4.080 4.320 0.000 0.000 0.212 178 K C 1.748 178.407 176.600 0.098 0.000 1.050 178 K CA 1.756 58.090 56.287 0.078 0.000 0.927 178 K CB -0.485 32.054 32.500 0.065 0.000 0.714 178 K HN 0.389 nan 8.250 nan 0.000 0.447 179 D N 0.599 121.054 120.400 0.092 0.000 2.104 179 D HA -0.154 4.486 4.640 0.000 0.000 0.194 179 D C 2.159 178.528 176.300 0.115 0.000 0.994 179 D CA 0.941 54.998 54.000 0.096 0.000 0.830 179 D CB -0.061 40.789 40.800 0.084 0.000 0.959 179 D HN 0.154 nan 8.370 nan 0.000 0.452 180 L N 0.663 121.925 121.223 0.066 0.000 1.994 180 L HA -0.182 4.159 4.340 0.000 0.000 0.208 180 L C 2.686 179.573 176.870 0.027 0.000 1.071 180 L CA 0.770 55.620 54.840 0.016 0.000 0.745 180 L CB -0.408 41.597 42.059 -0.090 0.000 0.892 180 L HN 0.038 nan 8.230 nan 0.000 0.431 181 I N -1.150 119.433 120.570 0.021 0.000 2.068 181 I HA -0.441 3.729 4.170 0.000 0.000 0.238 181 I C 2.564 178.713 176.117 0.054 0.000 1.046 181 I CA 2.017 63.332 61.300 0.025 0.000 1.306 181 I CB -0.506 37.513 38.000 0.033 0.000 1.023 181 I HN 0.199 nan 8.210 nan 0.000 0.399 182 Y N 1.918 122.220 120.300 0.004 0.000 2.002 182 Y HA -0.419 4.131 4.550 0.000 0.000 0.268 182 Y C 2.414 178.321 175.900 0.011 0.000 1.177 182 Y CA 2.267 60.373 58.100 0.011 0.000 1.111 182 Y CB -0.523 37.945 38.460 0.014 0.000 0.952 182 Y HN 0.247 nan 8.280 nan 0.000 0.491 183 D N 0.058 120.602 120.400 0.241 0.000 2.203 183 D HA -0.266 4.374 4.640 0.000 0.000 0.199 183 D C 2.170 178.460 176.300 -0.017 0.000 0.997 183 D CA 1.855 55.933 54.000 0.130 0.000 0.863 183 D CB -0.309 40.578 40.800 0.144 0.000 0.928 183 D HN 0.569 nan 8.370 nan 0.000 0.458 184 M N 0.079 119.662 119.600 -0.029 0.000 2.142 184 M HA -0.100 4.380 4.480 0.000 0.000 0.256 184 M C 1.642 177.897 176.300 -0.074 0.000 1.098 184 M CA 1.380 56.658 55.300 -0.036 0.000 1.151 184 M CB -0.226 32.363 32.600 -0.017 0.000 1.299 184 M HN -0.226 nan 8.290 nan 0.000 0.431 185 T N 0.430 114.929 114.554 -0.091 0.000 4.096 185 T HA 0.014 4.364 4.350 0.000 0.000 0.241 185 T C 0.438 175.013 174.700 -0.208 0.000 0.869 185 T CA 1.250 63.287 62.100 -0.105 0.000 0.909 185 T CB -0.890 67.933 68.868 -0.076 0.000 1.260 185 T HN 0.680 nan 8.240 nan 0.000 0.692 186 T N -0.312 114.115 114.554 -0.212 0.000 3.526 186 T HA 0.150 4.500 4.350 0.000 0.000 0.292 186 T C -0.081 174.536 174.700 -0.139 0.000 0.872 186 T CA 0.247 62.186 62.100 -0.268 0.000 0.843 186 T CB -0.136 68.345 68.868 -0.645 0.000 1.227 186 T HN 0.565 nan 8.240 nan 0.000 0.776 187 S N 0.671 116.319 115.700 -0.086 0.000 2.422 187 S HA 0.618 5.088 4.470 0.000 0.000 0.308 187 S C 1.619 176.205 174.600 -0.024 0.000 1.097 187 S CA 0.329 58.508 58.200 -0.035 0.000 1.099 187 S CB 1.002 64.194 63.200 -0.014 0.000 0.976 187 S HN 0.585 nan 8.310 nan 0.000 0.471 188 G N 4.051 112.842 108.800 -0.015 0.000 3.130 188 G HA2 -0.417 3.543 3.960 0.000 0.000 0.309 188 G HA3 -0.417 3.543 3.960 0.000 0.000 0.309 188 G C 0.664 175.559 174.900 -0.009 0.000 1.284 188 G CA 1.322 46.417 45.100 -0.009 0.000 1.295 188 G HN 1.982 nan 8.290 nan 0.000 1.019 189 S N 1.099 116.796 115.700 -0.006 0.000 2.537 189 S HA 0.463 4.933 4.470 0.000 0.000 0.286 189 S C 1.166 175.764 174.600 -0.004 0.000 1.299 189 S CA 0.450 58.649 58.200 -0.003 0.000 1.067 189 S CB 1.614 64.814 63.200 0.000 0.000 0.864 189 S HN 1.516 nan 8.310 nan 0.000 0.494 190 G N 1.917 110.718 108.800 0.002 0.000 3.262 190 G HA2 0.195 4.155 3.960 0.000 0.000 0.228 190 G HA3 0.195 4.155 3.960 0.000 0.000 0.228 190 G C 0.950 175.860 174.900 0.017 0.000 1.197 190 G CA 0.053 45.158 45.100 0.008 0.000 0.819 190 G HN 0.842 nan 8.290 nan 0.000 0.531 191 S N 0.139 115.847 115.700 0.014 0.000 2.248 191 S HA 0.476 4.946 4.470 0.000 0.000 0.186 191 S C 1.144 175.769 174.600 0.041 0.000 1.369 191 S CA 0.736 58.947 58.200 0.020 0.000 2.325 191 S CB -0.448 62.760 63.200 0.014 0.000 0.513 191 S HN 0.811 nan 8.310 nan 0.000 0.352 192 G N -0.452 108.376 108.800 0.047 0.000 2.772 192 G HA2 0.568 4.528 3.960 0.000 0.000 0.284 192 G HA3 0.568 4.528 3.960 0.000 0.000 0.284 192 G C -1.546 173.380 174.900 0.044 0.000 1.217 192 G CA -1.059 44.086 45.100 0.074 0.000 0.831 192 G HN 0.581 nan 8.290 nan 0.000 0.523 193 L N 1.481 122.729 121.223 0.041 0.000 2.357 193 L HA 0.406 4.746 4.340 0.000 0.000 0.273 193 L C -2.071 174.809 176.870 0.017 0.000 1.080 193 L CA -1.595 53.248 54.840 0.005 0.000 0.803 193 L CB 1.532 43.566 42.059 -0.042 0.000 1.174 193 L HN 0.213 nan 8.230 nan 0.000 0.443 194 P HA -0.022 nan 4.420 nan 0.000 0.267 194 P C 0.466 177.776 177.300 0.017 0.000 1.201 194 P CA -0.279 62.830 63.100 0.015 0.000 0.775 194 P CB 0.549 32.254 31.700 0.009 0.000 0.854 195 L N 2.311 123.550 121.223 0.028 0.000 2.046 195 L HA -0.172 4.168 4.340 0.000 0.000 0.208 195 L C 2.256 179.137 176.870 0.018 0.000 1.077 195 L CA 1.586 56.447 54.840 0.035 0.000 0.747 195 L CB -1.320 40.767 42.059 0.045 0.000 0.896 195 L HN 0.370 nan 8.230 nan 0.000 0.432 196 L N -1.110 120.121 121.223 0.013 0.000 2.051 196 L HA -0.272 4.069 4.340 0.000 0.000 0.214 196 L C 2.379 179.247 176.870 -0.002 0.000 1.076 196 L CA 1.644 56.488 54.840 0.007 0.000 0.758 196 L CB -0.402 41.662 42.059 0.009 0.000 0.890 196 L HN 0.060 nan 8.230 nan 0.000 0.433 197 V N -1.093 118.814 119.914 -0.011 0.000 2.244 197 V HA -0.323 3.797 4.120 0.000 0.000 0.244 197 V C 2.427 178.479 176.094 -0.069 0.000 1.042 197 V CA 1.962 64.240 62.300 -0.037 0.000 1.006 197 V CB -0.795 30.998 31.823 -0.050 0.000 0.641 197 V HN 0.510 nan 8.190 nan 0.000 0.446 198 Q N -0.082 119.682 119.800 -0.061 0.000 2.082 198 Q HA -0.355 3.985 4.340 0.000 0.000 0.211 198 Q C 2.472 178.438 176.000 -0.057 0.000 1.002 198 Q CA 2.672 58.431 55.803 -0.073 0.000 0.868 198 Q CB -0.429 28.307 28.738 -0.004 0.000 0.931 198 Q HN 0.605 nan 8.270 nan 0.000 0.414 199 R N -0.053 120.434 120.500 -0.021 0.000 2.081 199 R HA -0.130 4.210 4.340 0.000 0.000 0.235 199 R C 2.101 178.379 176.300 -0.036 0.000 1.131 199 R CA 1.899 57.983 56.100 -0.027 0.000 0.960 199 R CB -0.276 30.015 30.300 -0.015 0.000 0.856 199 R HN 0.136 nan 8.270 nan 0.000 0.436 200 T N 1.159 115.702 114.554 -0.018 0.000 2.821 200 T HA -0.046 4.304 4.350 0.000 0.000 0.267 200 T C 1.787 176.524 174.700 0.061 0.000 1.046 200 T CA 1.486 63.600 62.100 0.024 0.000 1.139 200 T CB -0.092 68.805 68.868 0.049 0.000 0.871 200 T HN 0.206 nan 8.240 nan 0.000 0.454 201 I N 1.285 121.824 120.570 -0.051 0.000 2.113 201 I HA -0.204 3.966 4.170 0.000 0.000 0.238 201 I C 2.966 179.080 176.117 -0.005 0.000 1.070 201 I CA 1.259 62.442 61.300 -0.195 0.000 1.332 201 I CB -0.622 37.069 38.000 -0.516 0.000 1.044 201 I HN 0.188 nan 8.210 nan 0.000 0.402 202 A N 1.127 123.927 122.820 -0.032 0.000 1.892 202 A HA -0.215 4.106 4.320 0.000 0.000 0.218 202 A C 2.197 179.756 177.584 -0.042 0.000 1.188 202 A CA 1.610 53.657 52.037 0.017 0.000 0.631 202 A CB -0.679 18.296 19.000 -0.042 0.000 0.822 202 A HN 0.396 nan 8.150 nan 0.000 0.447 203 R N -0.722 119.732 120.500 -0.076 0.000 2.328 203 R HA 0.070 4.410 4.340 0.000 0.000 0.206 203 R C 0.590 176.899 176.300 0.014 0.000 0.990 203 R CA 0.990 57.029 56.100 -0.101 0.000 1.085 203 R CB -0.259 29.978 30.300 -0.104 0.000 0.998 203 R HN 0.481 nan 8.270 nan 0.000 0.484 204 T N 0.154 114.788 114.554 0.133 0.000 2.964 204 T HA 0.235 4.585 4.350 0.000 0.000 0.250 204 T C 0.705 175.527 174.700 0.203 0.000 0.982 204 T CA -0.355 61.852 62.100 0.178 0.000 0.959 204 T CB 0.457 69.527 68.868 0.337 0.000 1.141 204 T HN 0.022 nan 8.240 nan 0.000 0.494 205 I N 3.005 123.766 120.570 0.319 0.000 2.919 205 I HA -0.049 4.121 4.170 0.000 0.000 0.299 205 I C -0.191 176.035 176.117 0.182 0.000 1.221 205 I CA 0.269 61.753 61.300 0.306 0.000 1.424 205 I CB 0.381 38.594 38.000 0.356 0.000 1.358 205 I HN -0.064 nan 8.210 nan 0.000 0.551 206 V N 8.684 128.659 119.914 0.103 0.000 2.353 206 V HA 0.195 4.315 4.120 0.000 0.000 0.264 206 V C 0.451 176.575 176.094 0.050 0.000 1.049 206 V CA -0.472 61.860 62.300 0.053 0.000 0.896 206 V CB 0.810 32.637 31.823 0.007 0.000 1.025 206 V HN 0.439 nan 8.190 nan 0.000 0.475 207 L N 5.199 126.446 121.223 0.039 0.000 2.416 207 L HA 0.202 4.542 4.340 0.000 0.000 0.272 207 L C 1.077 178.012 176.870 0.107 0.000 1.161 207 L CA -0.105 54.748 54.840 0.022 0.000 0.845 207 L CB 0.998 42.955 42.059 -0.170 0.000 1.119 207 L HN 0.684 nan 8.230 nan 0.000 0.464 208 Q N 2.489 122.392 119.800 0.171 0.000 1.900 208 Q HA 0.157 4.497 4.340 0.000 0.000 0.322 208 Q C -0.253 175.892 176.000 0.243 0.000 0.959 208 Q CA 0.458 56.349 55.803 0.148 0.000 0.866 208 Q CB 0.093 28.867 28.738 0.060 0.000 1.196 208 Q HN 0.684 nan 8.270 nan 0.000 0.458 209 E N -0.614 119.689 120.200 0.173 0.000 2.433 209 E HA 0.482 4.832 4.350 0.000 0.000 0.273 209 E C -0.726 175.665 176.600 -0.348 0.000 0.950 209 E CA -0.796 55.590 56.400 -0.023 0.000 0.796 209 E CB 0.906 30.573 29.700 -0.056 0.000 1.330 209 E HN 0.097 nan 8.360 nan 0.000 0.455 210 S N -0.243 114.981 115.700 -0.794 0.000 2.658 210 S HA 0.235 4.705 4.470 0.000 0.000 0.249 210 S C 0.630 174.975 174.600 -0.425 0.000 1.363 210 S CA 0.384 57.990 58.200 -0.989 0.000 0.964 210 S CB -0.069 62.670 63.200 -0.768 0.000 0.973 210 S HN 0.705 nan 8.310 nan 0.000 0.588 211 I N -0.374 120.007 120.570 -0.316 0.000 3.679 211 I HA 0.316 4.486 4.170 0.000 0.000 0.370 211 I C -0.244 175.845 176.117 -0.047 0.000 1.123 211 I CA 0.542 61.780 61.300 -0.103 0.000 1.034 211 I CB -0.068 37.937 38.000 0.007 0.000 2.718 211 I HN 0.843 nan 8.210 nan 0.000 0.830 212 G N 2.442 111.192 108.800 -0.084 0.000 2.088 212 G HA2 0.112 4.072 3.960 0.000 0.000 0.222 212 G HA3 0.112 4.072 3.960 0.000 0.000 0.222 212 G C -1.291 173.605 174.900 -0.007 0.000 1.690 212 G CA -0.785 44.305 45.100 -0.017 0.000 0.923 212 G HN -0.084 nan 8.290 nan 0.000 0.730 213 K N -0.039 120.339 120.400 -0.037 0.000 2.520 213 K HA 0.935 5.255 4.320 0.000 0.000 0.256 213 K C 0.762 177.267 176.600 -0.159 0.000 1.033 213 K CA 0.364 56.621 56.287 -0.050 0.000 1.007 213 K CB 1.481 33.944 32.500 -0.062 0.000 1.330 213 K HN 1.691 nan 8.250 nan 0.000 0.507 214 G N -0.665 107.976 108.800 -0.264 0.000 2.324 214 G HA2 0.020 3.980 3.960 0.000 0.000 0.293 214 G HA3 0.020 3.980 3.960 0.000 0.000 0.293 214 G C 0.212 174.821 174.900 -0.484 0.000 1.297 214 G CA -0.658 44.110 45.100 -0.554 0.000 0.853 214 G HN 0.328 nan 8.290 nan 0.000 0.535 215 R N -0.239 119.949 120.500 -0.520 0.000 2.061 215 R HA -0.018 4.322 4.340 0.000 0.000 0.230 215 R C 2.472 178.709 176.300 -0.105 0.000 1.140 215 R CA 2.351 58.312 56.100 -0.233 0.000 0.940 215 R CB -1.457 28.757 30.300 -0.144 0.000 0.839 215 R HN 0.751 nan 8.270 nan 0.000 0.429 216 F N 0.375 120.359 119.950 0.057 0.000 2.120 216 F HA 0.109 4.636 4.527 0.000 0.000 0.300 216 F C 1.587 177.411 175.800 0.040 0.000 1.095 216 F CA 0.977 59.034 58.000 0.094 0.000 1.249 216 F CB -1.022 37.927 39.000 -0.085 0.000 0.995 216 F HN 0.333 nan 8.300 nan 0.000 0.480 217 G N -1.289 107.898 108.800 0.644 0.000 4.259 217 G HA2 0.176 4.136 3.960 0.000 0.000 0.131 217 G HA3 0.176 4.136 3.960 0.000 0.000 0.131 217 G C -0.616 174.514 174.900 0.385 0.000 2.033 217 G CA 0.062 45.405 45.100 0.405 0.000 0.934 217 G HN 0.493 nan 8.290 nan 0.000 0.285 218 E N -0.706 119.822 120.200 0.546 0.000 2.972 218 E HA 0.373 4.723 4.350 0.000 0.000 0.311 218 E C -1.705 175.063 176.600 0.280 0.000 1.132 218 E CA -0.511 56.136 56.400 0.411 0.000 0.912 218 E CB 1.866 31.736 29.700 0.283 0.000 1.174 218 E HN 0.314 nan 8.360 nan 0.000 0.462 219 V N 2.939 122.984 119.914 0.219 0.000 2.617 219 V HA 0.568 4.688 4.120 0.000 0.000 0.298 219 V C -0.627 175.561 176.094 0.157 0.000 1.048 219 V CA -0.023 62.356 62.300 0.133 0.000 0.964 219 V CB 0.895 32.787 31.823 0.116 0.000 1.004 219 V HN 0.560 nan 8.190 nan 0.000 0.466 220 W N 2.135 123.375 121.300 -0.100 0.000 3.029 220 W HA 0.649 5.309 4.660 0.000 0.000 0.339 220 W C -0.130 176.355 176.519 -0.057 0.000 1.198 220 W CA -0.876 56.414 57.345 -0.091 0.000 1.148 220 W CB 1.467 30.817 29.460 -0.182 0.000 1.451 220 W HN 0.312 nan 8.180 nan 0.000 0.564 221 R N 1.499 122.129 120.500 0.216 0.000 2.246 221 R HA 0.667 5.007 4.340 0.000 0.000 0.332 221 R C -0.111 176.198 176.300 0.015 0.000 0.974 221 R CA -0.207 55.905 56.100 0.019 0.000 0.837 221 R CB 0.216 30.471 30.300 -0.076 0.000 1.145 221 R HN 0.683 nan 8.270 nan 0.000 0.467 222 G N 2.714 111.493 108.800 -0.035 0.000 2.537 222 G HA2 0.423 4.383 3.960 0.000 0.000 0.308 222 G HA3 0.423 4.383 3.960 0.000 0.000 0.308 222 G C -1.279 173.602 174.900 -0.032 0.000 1.237 222 G CA -0.708 44.389 45.100 -0.005 0.000 0.968 222 G HN 0.455 nan 8.290 nan 0.000 0.481 223 K N -0.055 120.352 120.400 0.012 0.000 2.413 223 K HA 0.219 4.539 4.320 0.000 0.000 0.257 223 K C -1.781 174.875 176.600 0.093 0.000 0.946 223 K CA -0.570 55.727 56.287 0.017 0.000 0.823 223 K CB 2.673 35.156 32.500 -0.029 0.000 1.109 223 K HN 0.490 nan 8.250 nan 0.000 0.427 224 W N 4.830 126.111 121.300 -0.032 0.000 2.295 224 W HA 0.230 4.890 4.660 0.000 0.000 0.333 224 W C -0.276 176.232 176.519 -0.019 0.000 0.990 224 W CA -0.381 56.954 57.345 -0.017 0.000 1.453 224 W CB 0.333 29.784 29.460 -0.016 0.000 1.263 224 W HN 0.680 nan 8.180 nan 0.000 0.380 225 R N 4.720 124.886 120.500 -0.557 0.000 3.261 225 R HA -0.210 4.130 4.340 0.000 0.000 0.257 225 R C 1.134 177.289 176.300 -0.241 0.000 1.014 225 R CA 0.960 56.740 56.100 -0.534 0.000 0.681 225 R CB -1.506 28.249 30.300 -0.909 0.000 1.155 225 R HN 1.171 nan 8.270 nan 0.000 0.424 226 G N -0.339 108.376 108.800 -0.141 0.000 2.900 226 G HA2 -0.395 3.565 3.960 0.000 0.000 0.223 226 G HA3 -0.395 3.565 3.960 0.000 0.000 0.223 226 G C 0.093 174.975 174.900 -0.030 0.000 1.293 226 G CA 0.460 45.515 45.100 -0.075 0.000 0.792 226 G HN 0.507 nan 8.290 nan 0.000 0.527 227 E N 2.225 122.432 120.200 0.012 0.000 2.465 227 E HA 0.338 4.688 4.350 0.000 0.000 0.260 227 E C 0.177 176.800 176.600 0.038 0.000 0.980 227 E CA 0.239 56.673 56.400 0.058 0.000 0.927 227 E CB 0.448 30.236 29.700 0.147 0.000 0.934 227 E HN 0.565 nan 8.360 nan 0.000 0.459 228 E N 1.831 122.022 120.200 -0.015 0.000 2.290 228 E HA 0.218 4.568 4.350 0.000 0.000 0.277 228 E C -0.825 175.737 176.600 -0.063 0.000 1.035 228 E CA -0.183 56.144 56.400 -0.122 0.000 0.873 228 E CB 1.459 31.017 29.700 -0.237 0.000 1.029 228 E HN 0.096 nan 8.360 nan 0.000 0.419 229 V N 1.892 121.757 119.914 -0.083 0.000 3.130 229 V HA 0.717 4.837 4.120 0.000 0.000 0.310 229 V C -1.384 174.726 176.094 0.026 0.000 1.158 229 V CA -0.621 61.683 62.300 0.007 0.000 1.029 229 V CB 2.198 34.039 31.823 0.031 0.000 1.057 229 V HN 0.722 nan 8.190 nan 0.000 0.436 230 A N 3.258 126.129 122.820 0.086 0.000 2.288 230 A HA 0.773 5.093 4.320 0.000 0.000 0.320 230 A C -1.102 176.500 177.584 0.030 0.000 1.217 230 A CA -0.414 51.695 52.037 0.119 0.000 0.840 230 A CB 1.222 20.315 19.000 0.155 0.000 1.179 230 A HN 0.895 nan 8.150 nan 0.000 0.504 231 V N 3.804 123.724 119.914 0.010 0.000 2.326 231 V HA 0.278 4.398 4.120 0.000 0.000 0.281 231 V C 0.213 176.214 176.094 -0.155 0.000 1.015 231 V CA -0.618 61.618 62.300 -0.106 0.000 0.823 231 V CB 1.150 32.792 31.823 -0.302 0.000 1.009 231 V HN 0.893 nan 8.190 nan 0.000 0.436 232 K N 5.486 125.802 120.400 -0.140 0.000 2.276 232 K HA 0.539 4.859 4.320 0.000 0.000 0.285 232 K C -0.829 175.604 176.600 -0.278 0.000 1.062 232 K CA -0.387 55.727 56.287 -0.289 0.000 0.918 232 K CB 0.673 32.897 32.500 -0.461 0.000 1.055 232 K HN 0.628 nan 8.250 nan 0.000 0.477 233 I N 6.195 126.560 120.570 -0.342 0.000 2.359 233 I HA 0.205 4.375 4.170 0.000 0.000 0.284 233 I C -0.496 175.615 176.117 -0.011 0.000 1.018 233 I CA -0.835 60.330 61.300 -0.224 0.000 1.173 233 I CB 0.443 38.171 38.000 -0.453 0.000 1.326 233 I HN 0.423 nan 8.210 nan 0.000 0.462 234 F N 3.218 123.208 119.950 0.067 0.000 2.378 234 F HA 0.255 4.782 4.527 0.000 0.000 0.319 234 F C 1.271 177.155 175.800 0.140 0.000 1.155 234 F CA -0.143 57.950 58.000 0.155 0.000 1.157 234 F CB 0.690 39.801 39.000 0.186 0.000 1.252 234 F HN 0.320 nan 8.300 nan 0.000 0.550 235 S N 0.026 115.947 115.700 0.368 0.000 2.601 235 S HA 0.107 4.577 4.470 0.000 0.000 0.271 235 S C 1.394 176.093 174.600 0.166 0.000 1.305 235 S CA -0.105 58.227 58.200 0.221 0.000 1.022 235 S CB 1.071 64.381 63.200 0.184 0.000 0.940 235 S HN 0.735 nan 8.310 nan 0.000 0.525 236 S N 2.458 118.203 115.700 0.075 0.000 2.374 236 S HA -0.152 4.318 4.470 0.000 0.000 0.227 236 S C 2.148 176.766 174.600 0.029 0.000 1.037 236 S CA 1.373 59.581 58.200 0.013 0.000 1.024 236 S CB -0.482 62.679 63.200 -0.063 0.000 0.861 236 S HN 0.718 nan 8.310 nan 0.000 0.456 237 R N 1.090 121.615 120.500 0.043 0.000 2.120 237 R HA -0.006 4.334 4.340 0.000 0.000 0.234 237 R C 0.924 177.288 176.300 0.107 0.000 1.123 237 R CA 1.305 57.438 56.100 0.055 0.000 0.975 237 R CB -0.614 29.715 30.300 0.049 0.000 0.866 237 R HN 0.444 nan 8.270 nan 0.000 0.446 238 E N 1.211 121.515 120.200 0.174 0.000 2.321 238 E HA -0.064 4.286 4.350 0.000 0.000 0.189 238 E C 1.228 177.965 176.600 0.228 0.000 1.125 238 E CA 0.122 56.673 56.400 0.252 0.000 1.005 238 E CB 0.196 30.150 29.700 0.425 0.000 1.140 238 E HN 0.593 nan 8.360 nan 0.000 0.457 239 E N 0.492 120.783 120.200 0.151 0.000 2.130 239 E HA -0.248 4.102 4.350 0.000 0.000 0.196 239 E C 2.039 178.793 176.600 0.256 0.000 0.998 239 E CA 0.861 57.359 56.400 0.164 0.000 0.806 239 E CB -0.197 29.558 29.700 0.092 0.000 0.738 239 E HN 0.057 nan 8.360 nan 0.000 0.459 240 R N 0.912 121.529 120.500 0.196 0.000 2.096 240 R HA -0.113 4.228 4.340 0.000 0.000 0.235 240 R C 2.306 178.724 176.300 0.196 0.000 1.127 240 R CA 1.805 58.030 56.100 0.208 0.000 0.968 240 R CB -0.105 30.285 30.300 0.150 0.000 0.861 240 R HN 0.297 nan 8.270 nan 0.000 0.440 241 S N -0.203 115.605 115.700 0.180 0.000 2.383 241 S HA -0.179 4.291 4.470 0.000 0.000 0.227 241 S C 1.382 175.990 174.600 0.013 0.000 1.026 241 S CA 1.029 59.330 58.200 0.168 0.000 0.981 241 S CB -0.621 62.781 63.200 0.337 0.000 0.818 241 S HN 0.585 nan 8.310 nan 0.000 0.472 242 W N 2.261 123.304 121.300 -0.429 0.000 2.333 242 W HA -0.152 4.508 4.660 0.000 0.000 0.316 242 W C 1.891 178.247 176.519 -0.272 0.000 1.215 242 W CA 1.135 57.944 57.345 -0.894 0.000 1.278 242 W CB -0.805 28.090 29.460 -0.942 0.000 1.154 242 W HN 0.236 nan 8.180 nan 0.000 0.486 243 F N 1.768 121.473 119.950 -0.408 0.000 2.171 243 F HA -0.125 4.402 4.527 0.000 0.000 0.300 243 F C 2.436 177.999 175.800 -0.396 0.000 1.090 243 F CA 2.096 59.748 58.000 -0.581 0.000 1.293 243 F CB -0.675 38.218 39.000 -0.179 0.000 1.013 243 F HN -0.249 nan 8.300 nan 0.000 0.486 244 R N 0.612 120.900 120.500 -0.353 0.000 2.082 244 R HA -0.223 4.117 4.340 0.000 0.000 0.234 244 R C 2.278 178.346 176.300 -0.388 0.000 1.136 244 R CA 1.953 57.837 56.100 -0.362 0.000 0.935 244 R CB -1.069 29.160 30.300 -0.119 0.000 0.842 244 R HN 0.441 nan 8.270 nan 0.000 0.430 245 E N -0.146 119.904 120.200 -0.250 0.000 2.265 245 E HA -0.122 4.228 4.350 0.000 0.000 0.196 245 E C 1.644 178.129 176.600 -0.192 0.000 0.996 245 E CA 1.048 57.386 56.400 -0.103 0.000 0.832 245 E CB 0.070 29.847 29.700 0.127 0.000 0.756 245 E HN 0.370 nan 8.360 nan 0.000 0.491 246 A N 0.514 123.030 122.820 -0.506 0.000 1.903 246 A HA -0.121 4.199 4.320 0.000 0.000 0.213 246 A C 1.997 179.225 177.584 -0.594 0.000 1.185 246 A CA 1.273 52.943 52.037 -0.611 0.000 0.628 246 A CB -0.349 18.177 19.000 -0.791 0.000 0.830 246 A HN 0.311 nan 8.150 nan 0.000 0.446 247 E N -0.266 119.523 120.200 -0.685 0.000 2.072 247 E HA -0.154 4.196 4.350 0.000 0.000 0.191 247 E C 1.622 177.979 176.600 -0.405 0.000 0.985 247 E CA 1.299 57.348 56.400 -0.584 0.000 0.801 247 E CB -0.235 29.000 29.700 -0.775 0.000 0.750 247 E HN 0.452 nan 8.360 nan 0.000 0.452 248 I N 0.089 120.428 120.570 -0.385 0.000 2.113 248 I HA -0.246 3.924 4.170 0.000 0.000 0.238 248 I C 1.759 177.680 176.117 -0.327 0.000 1.070 248 I CA 1.378 62.480 61.300 -0.330 0.000 1.332 248 I CB -0.573 37.211 38.000 -0.360 0.000 1.044 248 I HN 0.231 nan 8.210 nan 0.000 0.402 249 Y N 0.355 120.427 120.300 -0.380 0.000 2.556 249 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 249 Y C 1.536 177.175 175.900 -0.435 0.000 1.149 249 Y CA 0.925 58.775 58.100 -0.418 0.000 1.329 249 Y CB -0.336 37.723 38.460 -0.670 0.000 0.975 249 Y HN 0.344 nan 8.280 nan 0.000 0.561 250 Q N -0.057 119.570 119.800 -0.288 0.000 2.206 250 Q HA 0.098 4.439 4.340 0.000 0.000 0.265 250 Q C 0.026 175.954 176.000 -0.120 0.000 0.866 250 Q CA -0.140 55.543 55.803 -0.199 0.000 1.073 250 Q CB 0.403 28.998 28.738 -0.238 0.000 1.165 250 Q HN 0.196 nan 8.270 nan 0.000 0.465 251 T N -2.652 111.839 114.554 -0.106 0.000 2.891 251 T HA 0.317 4.667 4.350 0.000 0.000 0.315 251 T C 1.280 175.965 174.700 -0.025 0.000 1.054 251 T CA -0.579 61.477 62.100 -0.074 0.000 0.958 251 T CB 0.558 69.372 68.868 -0.090 0.000 1.008 251 T HN 0.020 nan 8.240 nan 0.000 0.521 252 V N 3.423 123.327 119.914 -0.016 0.000 1.690 252 V HA -0.431 3.689 4.120 0.000 0.000 0.135 252 V C 2.557 178.672 176.094 0.035 0.000 0.844 252 V CA 2.373 64.677 62.300 0.006 0.000 2.417 252 V CB -1.425 30.397 31.823 -0.001 0.000 0.709 252 V HN 0.822 nan 8.190 nan 0.000 0.348 253 M N -0.302 119.327 119.600 0.048 0.000 2.530 253 M HA 0.026 4.506 4.480 0.000 0.000 0.261 253 M C 0.782 177.194 176.300 0.187 0.000 1.067 253 M CA 0.674 56.032 55.300 0.097 0.000 1.071 253 M CB -1.500 31.142 32.600 0.069 0.000 1.405 253 M HN 0.536 nan 8.290 nan 0.000 0.478 254 L N 2.688 123.998 121.223 0.145 0.000 2.530 254 L HA 0.154 4.494 4.340 0.000 0.000 0.273 254 L C -0.117 176.786 176.870 0.055 0.000 1.141 254 L CA 0.817 55.737 54.840 0.132 0.000 0.905 254 L CB -0.299 41.787 42.059 0.044 0.000 1.202 254 L HN 0.185 nan 8.230 nan 0.000 0.473 255 R N 4.045 124.531 120.500 -0.024 0.000 3.358 255 R HA 0.129 4.469 4.340 0.000 0.000 0.309 255 R C -1.915 174.371 176.300 -0.023 0.000 0.834 255 R CA -0.646 55.459 56.100 0.009 0.000 0.993 255 R CB -0.074 30.260 30.300 0.057 0.000 1.424 255 R HN 0.876 nan 8.270 nan 0.000 0.398 256 H N 0.466 119.410 119.070 -0.209 0.000 2.930 256 H HA 0.235 4.791 4.556 0.000 0.000 0.371 256 H C 0.823 176.101 175.328 -0.083 0.000 1.169 256 H CA -0.425 55.504 56.048 -0.198 0.000 1.157 256 H CB 1.750 31.240 29.762 -0.454 0.000 1.789 256 H HN 0.489 nan 8.280 nan 0.000 0.547 257 E N 2.508 122.293 120.200 -0.692 0.000 2.236 257 E HA -0.305 4.045 4.350 0.000 0.000 0.205 257 E C -0.103 176.303 176.600 -0.322 0.000 1.028 257 E CA 1.464 57.586 56.400 -0.463 0.000 0.827 257 E CB 0.069 29.476 29.700 -0.488 0.000 0.735 257 E HN 0.606 nan 8.360 nan 0.000 0.470 258 N N 0.140 118.636 118.700 -0.339 0.000 2.320 258 N HA 0.158 4.898 4.740 0.000 0.000 0.237 258 N C -0.432 175.100 175.510 0.036 0.000 1.129 258 N CA 0.210 53.234 53.050 -0.044 0.000 0.854 258 N CB 0.657 39.205 38.487 0.102 0.000 1.083 258 N HN 0.175 nan 8.380 nan 0.000 0.504 259 I N 0.890 121.474 120.570 0.023 0.000 2.468 259 I HA 0.178 4.348 4.170 0.000 0.000 0.285 259 I C -0.156 176.048 176.117 0.144 0.000 1.039 259 I CA -1.123 60.224 61.300 0.079 0.000 1.074 259 I CB 1.959 39.982 38.000 0.038 0.000 1.228 259 I HN -0.217 nan 8.210 nan 0.000 0.436 260 L N 5.190 126.540 121.223 0.212 0.000 2.795 260 L HA -0.032 4.308 4.340 0.000 0.000 0.290 260 L C 0.994 178.022 176.870 0.263 0.000 1.206 260 L CA 0.921 55.919 54.840 0.264 0.000 0.919 260 L CB 0.039 42.292 42.059 0.325 0.000 1.227 260 L HN 0.803 nan 8.230 nan 0.000 0.483 261 G N 5.371 114.288 108.800 0.195 0.000 2.354 261 G HA2 0.208 4.168 3.960 0.000 0.000 0.266 261 G HA3 0.208 4.168 3.960 0.000 0.000 0.266 261 G C -0.755 174.199 174.900 0.091 0.000 1.242 261 G CA -0.463 44.720 45.100 0.138 0.000 0.923 261 G HN 0.608 nan 8.290 nan 0.000 0.476 262 F N 3.719 123.644 119.950 -0.042 0.000 2.408 262 F HA 0.546 5.073 4.527 0.000 0.000 0.344 262 F C 0.800 176.549 175.800 -0.085 0.000 1.112 262 F CA -1.193 56.718 58.000 -0.149 0.000 1.096 262 F CB 1.011 39.919 39.000 -0.154 0.000 1.129 262 F HN 0.324 nan 8.300 nan 0.000 0.486 263 I N 3.611 123.650 120.570 -0.886 0.000 2.962 263 I HA 0.405 4.575 4.170 0.000 0.000 0.246 263 I C 0.609 176.181 176.117 -0.909 0.000 1.091 263 I CA 0.271 61.170 61.300 -0.669 0.000 1.469 263 I CB -0.046 37.694 38.000 -0.433 0.000 1.324 263 I HN 0.653 nan 8.210 nan 0.000 0.461 264 A N 0.221 122.359 122.820 -1.137 0.000 2.564 264 A HA 0.858 5.178 4.320 0.000 0.000 0.291 264 A C -1.748 175.685 177.584 -0.252 0.000 1.102 264 A CA -0.123 51.543 52.037 -0.618 0.000 0.660 264 A CB 1.212 20.055 19.000 -0.261 0.000 1.283 264 A HN 0.203 nan 8.150 nan 0.000 0.430 265 A N 0.043 122.976 122.820 0.189 0.000 2.539 265 A HA 0.873 5.193 4.320 0.000 0.000 0.296 265 A C -1.303 176.503 177.584 0.370 0.000 1.073 265 A CA 0.013 52.299 52.037 0.416 0.000 0.700 265 A CB 1.848 21.139 19.000 0.485 0.000 1.296 265 A HN 1.278 nan 8.150 nan 0.000 0.405 266 D N -0.563 120.100 120.400 0.439 0.000 2.653 266 D HA 0.400 5.040 4.640 0.000 0.000 0.258 266 D C -1.283 175.055 176.300 0.064 0.000 1.252 266 D CA -0.320 53.814 54.000 0.224 0.000 0.777 266 D CB 1.219 42.030 40.800 0.019 0.000 1.339 266 D HN 0.752 nan 8.370 nan 0.000 0.422 267 N N 0.737 119.399 118.700 -0.064 0.000 2.292 267 N HA 0.531 5.271 4.740 0.000 0.000 0.303 267 N C -0.164 175.222 175.510 -0.207 0.000 1.140 267 N CA -0.811 52.094 53.050 -0.242 0.000 0.788 267 N CB 3.132 41.466 38.487 -0.254 0.000 1.361 267 N HN 0.165 nan 8.380 nan 0.000 0.489 268 K N 0.117 120.382 120.400 -0.225 0.000 2.557 268 K HA 0.117 4.438 4.320 0.000 0.000 0.246 268 K C 0.105 176.640 176.600 -0.108 0.000 1.206 268 K CA 0.017 56.191 56.287 -0.189 0.000 0.820 268 K CB -0.119 32.230 32.500 -0.252 0.000 1.588 268 K HN 0.475 nan 8.250 nan 0.000 0.409 269 D N 0.203 120.565 120.400 -0.065 0.000 2.252 269 D HA 0.132 4.772 4.640 0.000 0.000 0.289 269 D C -0.075 176.229 176.300 0.006 0.000 1.161 269 D CA 0.053 54.047 54.000 -0.011 0.000 1.060 269 D CB 0.254 41.083 40.800 0.047 0.000 1.143 269 D HN -0.021 nan 8.370 nan 0.000 0.519 270 N N -1.710 117.025 118.700 0.059 0.000 2.741 270 N HA 0.369 5.109 4.740 0.000 0.000 0.310 270 N C 0.876 176.422 175.510 0.059 0.000 1.295 270 N CA 0.082 53.163 53.050 0.053 0.000 0.893 270 N CB 0.665 39.191 38.487 0.064 0.000 1.247 270 N HN 0.442 nan 8.380 nan 0.000 0.596 271 G N 0.309 109.126 108.800 0.029 0.000 4.004 271 G HA2 -0.400 3.560 3.960 0.000 0.000 0.252 271 G HA3 -0.400 3.560 3.960 0.000 0.000 0.252 271 G C 1.143 176.011 174.900 -0.054 0.000 0.862 271 G CA 2.464 47.560 45.100 -0.006 0.000 0.721 271 G HN 0.565 nan 8.290 nan 0.000 1.453 272 T N 0.205 114.686 114.554 -0.121 0.000 2.684 272 T HA -0.152 4.198 4.350 0.000 0.000 0.267 272 T C 1.736 176.175 174.700 -0.434 0.000 1.036 272 T CA 1.927 63.816 62.100 -0.352 0.000 1.148 272 T CB -0.277 68.239 68.868 -0.587 0.000 0.863 272 T HN 0.508 nan 8.240 nan 0.000 0.436 273 W N 2.146 123.443 121.300 -0.004 0.000 3.447 273 W HA 0.273 4.933 4.660 0.000 0.000 0.348 273 W C 0.489 176.995 176.519 -0.021 0.000 1.220 273 W CA -0.644 56.699 57.345 -0.003 0.000 1.809 273 W CB -0.872 28.586 29.460 -0.003 0.000 1.040 273 W HN -0.070 nan 8.180 nan 0.000 0.735 274 T N 2.138 116.741 114.554 0.082 0.000 2.928 274 T HA 0.024 4.374 4.350 0.000 0.000 0.305 274 T C 0.189 174.894 174.700 0.007 0.000 1.035 274 T CA 0.290 62.395 62.100 0.007 0.000 1.145 274 T CB 0.454 69.283 68.868 -0.064 0.000 0.963 274 T HN 0.076 nan 8.240 nan 0.000 0.545 275 Q N 2.836 122.617 119.800 -0.033 0.000 2.368 275 Q HA 0.445 4.785 4.340 0.000 0.000 0.263 275 Q C -0.814 175.117 176.000 -0.116 0.000 1.009 275 Q CA -0.443 55.367 55.803 0.013 0.000 0.818 275 Q CB 1.422 30.183 28.738 0.037 0.000 1.239 275 Q HN 0.532 nan 8.270 nan 0.000 0.464 276 L N 2.769 123.931 121.223 -0.102 0.000 2.280 276 L HA 0.526 4.866 4.340 0.000 0.000 0.287 276 L C -0.915 176.043 176.870 0.148 0.000 1.023 276 L CA -0.717 53.833 54.840 -0.483 0.000 0.819 276 L CB 0.474 41.804 42.059 -1.215 0.000 1.212 276 L HN 0.471 nan 8.230 nan 0.000 0.420 277 W N 3.886 125.151 121.300 -0.058 0.000 2.647 277 W HA 0.703 5.363 4.660 0.000 0.000 0.353 277 W C -0.707 176.088 176.519 0.460 0.000 1.080 277 W CA -0.838 56.631 57.345 0.207 0.000 1.208 277 W CB 1.417 30.924 29.460 0.079 0.000 1.396 277 W HN 0.097 nan 8.180 nan 0.000 0.573 278 L N 1.533 123.125 121.223 0.614 0.000 2.455 278 L HA 0.660 5.000 4.340 0.000 0.000 0.264 278 L C -1.135 175.852 176.870 0.194 0.000 0.968 278 L CA -0.946 54.175 54.840 0.469 0.000 0.827 278 L CB 2.053 44.442 42.059 0.549 0.000 1.317 278 L HN 0.117 nan 8.230 nan 0.000 0.407 279 V N 2.533 122.447 119.914 0.001 0.000 2.531 279 V HA 0.865 4.985 4.120 0.000 0.000 0.301 279 V C -0.259 175.670 176.094 -0.275 0.000 1.034 279 V CA -0.408 61.823 62.300 -0.114 0.000 0.865 279 V CB 1.659 33.420 31.823 -0.103 0.000 0.995 279 V HN 0.867 nan 8.190 nan 0.000 0.424 280 S N 2.236 117.847 115.700 -0.149 0.000 2.704 280 S HA 0.603 5.073 4.470 0.000 0.000 0.296 280 S C -0.857 173.701 174.600 -0.071 0.000 1.138 280 S CA -1.019 57.099 58.200 -0.136 0.000 0.875 280 S CB 1.906 65.058 63.200 -0.079 0.000 1.151 280 S HN 0.560 nan 8.310 nan 0.000 0.500 281 D N 0.557 120.919 120.400 -0.064 0.000 2.390 281 D HA 0.131 4.771 4.640 0.000 0.000 0.236 281 D C -0.877 175.346 176.300 -0.129 0.000 1.189 281 D CA 0.655 54.586 54.000 -0.115 0.000 0.887 281 D CB 0.190 40.885 40.800 -0.175 0.000 1.198 281 D HN 0.610 nan 8.370 nan 0.000 0.444 282 Y N 1.214 121.321 120.300 -0.321 0.000 2.335 282 Y HA 0.200 4.750 4.550 0.000 0.000 0.338 282 Y C -0.703 174.973 175.900 -0.374 0.000 0.977 282 Y CA -0.640 57.320 58.100 -0.234 0.000 1.114 282 Y CB 0.893 39.289 38.460 -0.107 0.000 1.182 282 Y HN 0.282 nan 8.280 nan 0.000 0.463 283 H N 6.467 125.202 119.070 -0.558 0.000 2.718 283 H HA 0.116 4.672 4.556 0.000 0.000 0.295 283 H C 0.851 175.757 175.328 -0.702 0.000 1.051 283 H CA -0.109 55.657 56.048 -0.470 0.000 1.260 283 H CB 1.584 31.220 29.762 -0.209 0.000 1.403 283 H HN 0.994 nan 8.280 nan 0.000 0.488 284 E N 2.993 122.805 120.200 -0.646 0.000 2.136 284 E HA -0.296 4.054 4.350 0.000 0.000 0.208 284 E C 0.813 177.252 176.600 -0.269 0.000 1.035 284 E CA 1.583 57.704 56.400 -0.466 0.000 0.838 284 E CB 0.198 29.732 29.700 -0.276 0.000 0.748 284 E HN 0.606 nan 8.360 nan 0.000 0.459 285 H N -0.353 118.668 119.070 -0.081 0.000 2.253 285 H HA 0.003 4.559 4.556 0.000 0.000 0.296 285 H C 1.586 176.894 175.328 -0.034 0.000 1.074 285 H CA 1.602 57.636 56.048 -0.023 0.000 1.263 285 H CB -0.460 29.260 29.762 -0.070 0.000 1.363 285 H HN 0.464 nan 8.280 nan 0.000 0.489 286 G N -0.839 108.000 108.800 0.064 0.000 2.295 286 G HA2 -0.120 3.840 3.960 0.000 0.000 0.195 286 G HA3 -0.120 3.840 3.960 0.000 0.000 0.195 286 G C -0.609 174.308 174.900 0.030 0.000 1.269 286 G CA -0.008 45.115 45.100 0.038 0.000 1.170 286 G HN 0.670 nan 8.290 nan 0.000 0.511 287 S N -0.199 115.540 115.700 0.064 0.000 2.617 287 S HA 0.626 5.096 4.470 0.000 0.000 0.283 287 S C 1.428 176.079 174.600 0.085 0.000 1.189 287 S CA -0.040 58.201 58.200 0.069 0.000 1.036 287 S CB 1.716 64.981 63.200 0.107 0.000 1.014 287 S HN 1.074 nan 8.310 nan 0.000 0.522 288 L N 0.818 122.087 121.223 0.076 0.000 2.034 288 L HA -0.097 4.243 4.340 0.000 0.000 0.217 288 L C 2.105 178.977 176.870 0.003 0.000 1.077 288 L CA 1.820 56.714 54.840 0.090 0.000 0.769 288 L CB -1.627 40.497 42.059 0.107 0.000 0.890 288 L HN 0.902 nan 8.230 nan 0.000 0.435 289 F N 0.338 120.225 119.950 -0.105 0.000 2.346 289 F HA -0.245 4.282 4.527 0.000 0.000 0.301 289 F C 1.992 177.655 175.800 -0.228 0.000 1.070 289 F CA 1.592 59.449 58.000 -0.239 0.000 1.407 289 F CB -0.107 38.865 39.000 -0.047 0.000 1.072 289 F HN 0.284 nan 8.300 nan 0.000 0.543 290 D N -1.604 118.762 120.400 -0.057 0.000 2.338 290 D HA -0.123 4.517 4.640 0.000 0.000 0.224 290 D C 1.723 177.913 176.300 -0.182 0.000 0.967 290 D CA 0.631 54.568 54.000 -0.104 0.000 0.896 290 D CB -0.839 39.988 40.800 0.045 0.000 1.028 290 D HN 0.377 nan 8.370 nan 0.000 0.493 291 Y N 1.263 121.419 120.300 -0.239 0.000 2.373 291 Y HA -0.048 4.502 4.550 0.000 0.000 0.293 291 Y C 1.801 177.521 175.900 -0.300 0.000 1.129 291 Y CA 0.883 58.830 58.100 -0.255 0.000 1.226 291 Y CB 0.056 38.433 38.460 -0.138 0.000 1.000 291 Y HN -0.181 nan 8.280 nan 0.000 0.549 292 L N -0.090 120.934 121.223 -0.331 0.000 2.253 292 L HA 0.020 4.361 4.340 0.000 0.000 0.205 292 L C 1.228 177.812 176.870 -0.477 0.000 1.078 292 L CA 0.923 55.515 54.840 -0.413 0.000 0.805 292 L CB -0.754 41.082 42.059 -0.370 0.000 0.963 292 L HN 0.066 nan 8.230 nan 0.000 0.459 293 N N 0.091 118.407 118.700 -0.640 0.000 2.542 293 N HA 0.005 4.745 4.740 0.000 0.000 0.234 293 N C 1.222 176.498 175.510 -0.390 0.000 1.257 293 N CA 0.258 53.003 53.050 -0.509 0.000 0.883 293 N CB 0.166 38.241 38.487 -0.687 0.000 1.197 293 N HN 0.338 nan 8.380 nan 0.000 0.488 294 R N -1.331 118.915 120.500 -0.424 0.000 3.359 294 R HA 0.045 4.385 4.340 0.000 0.000 0.098 294 R C -0.642 175.406 176.300 -0.421 0.000 0.779 294 R CA 0.135 55.934 56.100 -0.501 0.000 1.967 294 R CB 0.459 30.282 30.300 -0.795 0.000 1.617 294 R HN -0.022 nan 8.270 nan 0.000 0.469 295 Y N 0.319 120.404 120.300 -0.359 0.000 2.659 295 Y HA 0.432 4.982 4.550 0.000 0.000 0.333 295 Y C -0.076 175.586 175.900 -0.398 0.000 1.064 295 Y CA -1.199 56.659 58.100 -0.403 0.000 1.141 295 Y CB 1.615 39.735 38.460 -0.567 0.000 1.316 295 Y HN -0.033 nan 8.280 nan 0.000 0.509 296 T N -1.418 113.025 114.554 -0.184 0.000 3.241 296 T HA 0.405 4.755 4.350 0.000 0.000 0.387 296 T C -0.559 174.013 174.700 -0.214 0.000 1.451 296 T CA -0.606 61.347 62.100 -0.244 0.000 1.363 296 T CB -0.079 68.541 68.868 -0.413 0.000 1.074 296 T HN 0.567 nan 8.240 nan 0.000 0.598 297 V N 3.426 123.227 119.914 -0.188 0.000 2.975 297 V HA 0.080 4.200 4.120 0.000 0.000 0.300 297 V C 0.797 176.822 176.094 -0.116 0.000 1.186 297 V CA 0.889 63.112 62.300 -0.128 0.000 1.311 297 V CB 0.526 32.315 31.823 -0.058 0.000 0.917 297 V HN 0.999 nan 8.190 nan 0.000 0.512 298 T N 6.019 120.514 114.554 -0.098 0.000 2.901 298 T HA 0.124 4.474 4.350 0.000 0.000 0.301 298 T C 1.158 175.803 174.700 -0.091 0.000 1.012 298 T CA 0.001 62.046 62.100 -0.091 0.000 1.135 298 T CB 1.283 70.104 68.868 -0.078 0.000 0.936 298 T HN 0.642 nan 8.240 nan 0.000 0.539 299 V N 2.600 122.456 119.914 -0.096 0.000 2.944 299 V HA -0.103 4.017 4.120 0.000 0.000 0.265 299 V C 2.357 178.389 176.094 -0.104 0.000 1.125 299 V CA 1.430 63.663 62.300 -0.111 0.000 1.145 299 V CB -0.619 31.138 31.823 -0.110 0.000 0.725 299 V HN 0.792 nan 8.190 nan 0.000 0.510 300 E N 0.982 121.131 120.200 -0.085 0.000 2.216 300 E HA -0.015 4.335 4.350 0.000 0.000 0.192 300 E C 2.271 178.825 176.600 -0.076 0.000 0.973 300 E CA 1.084 57.438 56.400 -0.076 0.000 0.851 300 E CB 0.159 29.822 29.700 -0.062 0.000 0.804 300 E HN 0.535 nan 8.360 nan 0.000 0.477 301 G N 1.033 109.791 108.800 -0.070 0.000 2.464 301 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 301 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 301 G C 1.575 176.435 174.900 -0.066 0.000 1.138 301 G CA 0.448 45.514 45.100 -0.057 0.000 0.793 301 G HN 0.238 nan 8.290 nan 0.000 0.539 302 M N 0.181 119.726 119.600 -0.090 0.000 2.374 302 M HA 0.109 4.589 4.480 0.000 0.000 0.264 302 M C 2.074 178.276 176.300 -0.164 0.000 1.067 302 M CA 1.077 56.305 55.300 -0.120 0.000 1.103 302 M CB -0.166 32.343 32.600 -0.151 0.000 1.402 302 M HN 0.228 nan 8.290 nan 0.000 0.444 303 I N 0.070 120.553 120.570 -0.145 0.000 2.333 303 I HA -0.261 3.909 4.170 0.000 0.000 0.246 303 I C 2.063 178.095 176.117 -0.141 0.000 1.106 303 I CA 1.144 62.350 61.300 -0.156 0.000 1.411 303 I CB -0.257 37.671 38.000 -0.120 0.000 1.082 303 I HN 0.258 nan 8.210 nan 0.000 0.420 304 K N 0.450 120.786 120.400 -0.106 0.000 2.076 304 K HA -0.056 4.264 4.320 0.000 0.000 0.204 304 K C 2.055 178.595 176.600 -0.099 0.000 1.051 304 K CA 0.685 56.919 56.287 -0.089 0.000 0.949 304 K CB -0.197 32.261 32.500 -0.071 0.000 0.726 304 K HN 0.134 nan 8.250 nan 0.000 0.443 305 L N 0.951 122.115 121.223 -0.099 0.000 2.189 305 L HA -0.159 4.181 4.340 0.000 0.000 0.214 305 L C 1.631 178.437 176.870 -0.107 0.000 1.097 305 L CA 2.008 56.793 54.840 -0.091 0.000 0.764 305 L CB -0.730 41.303 42.059 -0.043 0.000 0.900 305 L HN 0.182 nan 8.230 nan 0.000 0.436 306 A N -1.955 120.755 122.820 -0.183 0.000 2.419 306 A HA 0.127 4.447 4.320 0.000 0.000 0.233 306 A C 2.002 179.441 177.584 -0.241 0.000 1.217 306 A CA -0.032 51.825 52.037 -0.301 0.000 0.944 306 A CB 0.005 18.590 19.000 -0.692 0.000 1.025 306 A HN 0.378 nan 8.150 nan 0.000 0.524 307 L N 0.325 121.453 121.223 -0.158 0.000 2.209 307 L HA -0.054 4.286 4.340 0.000 0.000 0.207 307 L C 2.626 179.478 176.870 -0.030 0.000 1.094 307 L CA 1.726 56.512 54.840 -0.091 0.000 0.790 307 L CB -0.095 41.917 42.059 -0.079 0.000 0.932 307 L HN 0.528 nan 8.230 nan 0.000 0.447 308 S N -1.377 114.303 115.700 -0.033 0.000 2.338 308 S HA -0.211 4.259 4.470 0.000 0.000 0.218 308 S C 1.798 176.414 174.600 0.027 0.000 1.032 308 S CA 1.571 59.770 58.200 -0.001 0.000 0.999 308 S CB -1.175 62.005 63.200 -0.034 0.000 0.905 308 S HN 0.425 nan 8.310 nan 0.000 0.439 309 T N 2.397 116.965 114.554 0.024 0.000 2.792 309 T HA -0.088 4.262 4.350 0.000 0.000 0.268 309 T C 1.864 176.610 174.700 0.076 0.000 1.059 309 T CA 1.609 63.748 62.100 0.065 0.000 1.136 309 T CB -0.680 68.274 68.868 0.144 0.000 0.846 309 T HN 0.682 nan 8.240 nan 0.000 0.489 310 A N 0.287 123.152 122.820 0.074 0.000 1.909 310 A HA 0.206 4.526 4.320 0.000 0.000 0.209 310 A C 2.443 180.045 177.584 0.029 0.000 1.247 310 A CA 1.117 53.189 52.037 0.058 0.000 0.660 310 A CB -0.958 18.090 19.000 0.080 0.000 0.910 310 A HN 0.378 nan 8.150 nan 0.000 0.465 311 S N -0.255 115.474 115.700 0.048 0.000 2.423 311 S HA -0.108 4.362 4.470 0.000 0.000 0.238 311 S C 1.785 176.438 174.600 0.090 0.000 1.028 311 S CA 2.018 60.264 58.200 0.077 0.000 1.000 311 S CB -0.479 62.800 63.200 0.132 0.000 0.797 311 S HN 0.709 nan 8.310 nan 0.000 0.487 312 G N 0.828 109.693 108.800 0.108 0.000 2.508 312 G HA2 -0.003 3.957 3.960 0.000 0.000 0.212 312 G HA3 -0.003 3.957 3.960 0.000 0.000 0.212 312 G C 1.185 176.111 174.900 0.044 0.000 1.206 312 G CA 0.527 45.704 45.100 0.128 0.000 0.822 312 G HN 0.473 nan 8.290 nan 0.000 0.550 313 L N 1.651 122.866 121.223 -0.014 0.000 2.351 313 L HA 0.024 4.364 4.340 0.000 0.000 0.220 313 L C 2.843 179.569 176.870 -0.239 0.000 1.127 313 L CA 1.703 56.464 54.840 -0.132 0.000 0.786 313 L CB -0.344 41.599 42.059 -0.193 0.000 0.914 313 L HN 0.259 nan 8.230 nan 0.000 0.443 314 A N -1.612 121.140 122.820 -0.113 0.000 1.872 314 A HA -0.236 4.084 4.320 0.000 0.000 0.214 314 A C 2.354 179.924 177.584 -0.024 0.000 1.187 314 A CA 1.398 53.382 52.037 -0.088 0.000 0.614 314 A CB -0.921 18.048 19.000 -0.051 0.000 0.826 314 A HN 0.628 nan 8.150 nan 0.000 0.442 315 H N -0.408 118.585 119.070 -0.128 0.000 2.421 315 H HA -0.084 4.472 4.556 0.000 0.000 0.298 315 H C 1.926 177.242 175.328 -0.020 0.000 1.087 315 H CA 1.772 57.742 56.048 -0.129 0.000 1.330 315 H CB -0.220 29.371 29.762 -0.286 0.000 1.388 315 H HN 0.306 nan 8.280 nan 0.000 0.526 316 L N 0.676 122.038 121.223 0.231 0.000 2.017 316 L HA -0.162 4.178 4.340 0.000 0.000 0.208 316 L C 2.333 179.394 176.870 0.318 0.000 1.073 316 L CA 1.915 56.908 54.840 0.255 0.000 0.745 316 L CB -0.828 41.364 42.059 0.221 0.000 0.894 316 L HN 0.376 nan 8.230 nan 0.000 0.432 317 H N -2.166 116.960 119.070 0.095 0.000 2.470 317 H HA 0.003 4.559 4.556 0.000 0.000 0.289 317 H C 0.764 176.134 175.328 0.070 0.000 1.033 317 H CA -0.028 56.080 56.048 0.100 0.000 1.331 317 H CB 0.047 29.844 29.762 0.058 0.000 1.414 317 H HN 0.233 nan 8.280 nan 0.000 0.545 318 M N 2.999 122.675 119.600 0.127 0.000 2.611 318 M HA -0.060 4.420 4.480 0.000 0.000 0.361 318 M C 0.327 176.615 176.300 -0.020 0.000 1.761 318 M CA 0.383 55.682 55.300 -0.001 0.000 1.145 318 M CB -0.087 32.428 32.600 -0.140 0.000 2.121 318 M HN 0.173 nan 8.290 nan 0.000 0.465 319 E N 4.638 124.848 120.200 0.017 0.000 2.385 319 E HA 0.683 5.033 4.350 0.000 0.000 0.254 319 E C -0.865 175.718 176.600 -0.028 0.000 1.228 319 E CA -0.563 55.843 56.400 0.011 0.000 0.956 319 E CB 0.810 30.538 29.700 0.047 0.000 1.116 319 E HN 0.782 nan 8.360 nan 0.000 0.507 320 I N 0.226 120.783 120.570 -0.022 0.000 3.149 320 I HA 0.273 4.443 4.170 0.000 0.000 0.310 320 I C -0.827 175.280 176.117 -0.018 0.000 1.343 320 I CA -1.076 60.206 61.300 -0.029 0.000 0.955 320 I CB 2.053 40.028 38.000 -0.042 0.000 1.309 320 I HN 0.477 nan 8.210 nan 0.000 0.478 321 V N -0.741 119.163 119.914 -0.017 0.000 3.164 321 V HA 1.075 5.195 4.120 0.000 0.000 0.313 321 V C 0.271 176.355 176.094 -0.016 0.000 1.188 321 V CA 0.316 62.608 62.300 -0.015 0.000 1.058 321 V CB 0.875 32.693 31.823 -0.009 0.000 1.110 321 V HN 1.262 nan 8.190 nan 0.000 0.453 322 G N 1.125 109.916 108.800 -0.015 0.000 2.848 322 G HA2 -0.103 3.857 3.960 0.000 0.000 0.246 322 G HA3 -0.103 3.857 3.960 0.000 0.000 0.246 322 G C 0.659 175.549 174.900 -0.017 0.000 1.374 322 G CA 1.012 46.104 45.100 -0.014 0.000 0.982 322 G HN 2.040 nan 8.290 nan 0.000 0.563 323 T N -2.020 112.524 114.554 -0.015 0.000 3.393 323 T HA 0.230 4.580 4.350 0.000 0.000 0.231 323 T C 2.274 176.964 174.700 -0.016 0.000 0.983 323 T CA 1.387 63.477 62.100 -0.016 0.000 1.272 323 T CB -0.588 68.273 68.868 -0.013 0.000 1.214 323 T HN 1.048 nan 8.240 nan 0.000 0.368 324 Q N 2.096 121.889 119.800 -0.012 0.000 2.112 324 Q HA 0.034 4.374 4.340 0.000 0.000 0.206 324 Q C 1.602 177.595 176.000 -0.012 0.000 0.987 324 Q CA 1.317 57.114 55.803 -0.009 0.000 0.858 324 Q CB -1.685 27.051 28.738 -0.004 0.000 0.905 324 Q HN 0.580 nan 8.270 nan 0.000 0.420 325 G N 2.939 111.730 108.800 -0.015 0.000 2.134 325 G HA2 -0.127 3.833 3.960 0.000 0.000 0.253 325 G HA3 -0.127 3.833 3.960 0.000 0.000 0.253 325 G C -0.171 174.715 174.900 -0.023 0.000 0.960 325 G CA 0.339 45.427 45.100 -0.020 0.000 0.922 325 G HN 0.568 nan 8.290 nan 0.000 0.394 326 K N 3.727 124.114 120.400 -0.021 0.000 2.273 326 K HA 0.592 4.912 4.320 0.000 0.000 0.240 326 K C -2.461 174.121 176.600 -0.030 0.000 1.056 326 K CA -1.371 54.904 56.287 -0.019 0.000 0.910 326 K CB 1.104 33.608 32.500 0.006 0.000 1.196 326 K HN 0.344 nan 8.250 nan 0.000 0.509 327 P HA 0.219 nan 4.420 nan 0.000 0.292 327 P C -1.257 176.038 177.300 -0.008 0.000 1.313 327 P CA -0.788 62.284 63.100 -0.047 0.000 0.965 327 P CB 1.825 33.467 31.700 -0.098 0.000 1.303 328 A N 1.807 124.632 122.820 0.009 0.000 2.448 328 A HA 0.475 4.795 4.320 0.000 0.000 0.239 328 A C 0.178 177.867 177.584 0.175 0.000 1.080 328 A CA 0.097 52.218 52.037 0.141 0.000 0.779 328 A CB -0.603 18.559 19.000 0.271 0.000 1.026 328 A HN 0.498 nan 8.150 nan 0.000 0.499 329 I N 0.722 121.487 120.570 0.325 0.000 2.563 329 I HA 0.381 4.551 4.170 0.000 0.000 0.285 329 I C 0.195 176.454 176.117 0.238 0.000 1.123 329 I CA -0.303 61.169 61.300 0.286 0.000 1.059 329 I CB 1.672 39.745 38.000 0.123 0.000 1.229 329 I HN 0.701 nan 8.210 nan 0.000 0.442 330 A N 3.602 126.536 122.820 0.190 0.000 2.362 330 A HA 0.223 4.544 4.320 0.000 0.000 0.276 330 A C 0.811 178.393 177.584 -0.002 0.000 1.153 330 A CA -0.018 51.951 52.037 -0.113 0.000 0.813 330 A CB -0.084 18.699 19.000 -0.362 0.000 1.081 330 A HN 0.912 nan 8.150 nan 0.000 0.507 331 H N 2.298 121.391 119.070 0.039 0.000 2.491 331 H HA -0.047 4.510 4.556 0.000 0.000 0.290 331 H C 0.989 176.312 175.328 -0.009 0.000 1.050 331 H CA 1.568 57.635 56.048 0.032 0.000 1.309 331 H CB -0.033 29.777 29.762 0.080 0.000 1.392 331 H HN 0.798 nan 8.280 nan 0.000 0.554 332 R N -0.216 120.343 120.500 0.099 0.000 3.913 332 R HA -0.263 4.077 4.340 0.000 0.000 0.308 332 R C -0.361 176.027 176.300 0.147 0.000 1.225 332 R CA 1.355 57.486 56.100 0.052 0.000 0.869 332 R CB -2.026 28.205 30.300 -0.114 0.000 1.266 332 R HN 0.666 nan 8.270 nan 0.000 0.534 333 D N -0.912 119.698 120.400 0.351 0.000 3.617 333 D HA 0.127 4.767 4.640 0.000 0.000 0.264 333 D C -0.276 176.178 176.300 0.257 0.000 1.579 333 D CA -0.232 53.939 54.000 0.286 0.000 0.817 333 D CB 0.186 41.099 40.800 0.188 0.000 1.516 333 D HN 0.147 nan 8.370 nan 0.000 0.619 334 L N 1.389 122.651 121.223 0.065 0.000 2.506 334 L HA 0.213 4.553 4.340 0.000 0.000 0.281 334 L C 0.218 176.937 176.870 -0.251 0.000 1.228 334 L CA 1.042 55.649 54.840 -0.388 0.000 0.850 334 L CB 0.494 42.377 42.059 -0.293 0.000 1.110 334 L HN 0.239 nan 8.230 nan 0.000 0.496 335 K N 0.196 120.418 120.400 -0.296 0.000 2.597 335 K HA 0.203 4.523 4.320 0.000 0.000 0.278 335 K C 0.507 177.006 176.600 -0.169 0.000 0.984 335 K CA 0.057 56.080 56.287 -0.440 0.000 0.775 335 K CB 0.723 32.806 32.500 -0.694 0.000 1.465 335 K HN 0.495 nan 8.250 nan 0.000 0.351 336 S N 0.322 115.970 115.700 -0.087 0.000 2.336 336 S HA -0.044 4.426 4.470 0.000 0.000 0.216 336 S C 1.467 176.124 174.600 0.094 0.000 1.032 336 S CA 0.958 59.242 58.200 0.140 0.000 0.973 336 S CB -0.401 63.024 63.200 0.376 0.000 0.888 336 S HN 0.586 nan 8.310 nan 0.000 0.455 337 K N 1.842 122.277 120.400 0.058 0.000 2.097 337 K HA 0.061 4.381 4.320 0.000 0.000 0.206 337 K C 1.146 177.773 176.600 0.046 0.000 1.049 337 K CA 1.249 57.566 56.287 0.051 0.000 0.933 337 K CB -0.401 32.074 32.500 -0.042 0.000 0.717 337 K HN 0.344 nan 8.250 nan 0.000 0.442 338 N N 0.736 119.449 118.700 0.020 0.000 2.501 338 N HA -0.002 4.738 4.740 0.000 0.000 0.195 338 N C -0.195 175.351 175.510 0.060 0.000 1.213 338 N CA 0.673 53.769 53.050 0.076 0.000 0.864 338 N CB 0.194 38.751 38.487 0.117 0.000 0.999 338 N HN 0.114 nan 8.380 nan 0.000 0.454 339 I N 1.182 121.773 120.570 0.034 0.000 2.474 339 I HA 0.374 4.544 4.170 0.000 0.000 0.294 339 I C -0.099 176.023 176.117 0.007 0.000 1.005 339 I CA -0.622 60.689 61.300 0.018 0.000 1.113 339 I CB 1.932 39.943 38.000 0.018 0.000 1.289 339 I HN -0.221 nan 8.210 nan 0.000 0.436 340 L N 5.761 126.961 121.223 -0.038 0.000 2.385 340 L HA 0.526 4.866 4.340 0.000 0.000 0.273 340 L C -0.431 176.321 176.870 -0.196 0.000 0.990 340 L CA -0.870 53.913 54.840 -0.096 0.000 0.821 340 L CB 2.498 44.498 42.059 -0.099 0.000 1.279 340 L HN 0.235 nan 8.230 nan 0.000 0.412 341 V N 4.570 124.350 119.914 -0.223 0.000 2.370 341 V HA 0.310 4.430 4.120 0.000 0.000 0.279 341 V C 0.528 176.467 176.094 -0.259 0.000 1.029 341 V CA -0.387 61.729 62.300 -0.308 0.000 0.870 341 V CB 1.264 32.764 31.823 -0.539 0.000 0.984 341 V HN 0.737 nan 8.190 nan 0.000 0.451 342 K N 4.040 124.287 120.400 -0.254 0.000 2.990 342 K HA 0.059 4.379 4.320 0.000 0.000 0.348 342 K C 1.117 177.776 176.600 0.097 0.000 1.055 342 K CA 0.572 56.789 56.287 -0.116 0.000 1.075 342 K CB 0.159 32.602 32.500 -0.095 0.000 0.940 342 K HN 0.646 nan 8.250 nan 0.000 0.452 343 K N 0.706 121.171 120.400 0.109 0.000 2.244 343 K HA -0.014 4.306 4.320 0.000 0.000 0.200 343 K C 0.184 176.844 176.600 0.099 0.000 1.052 343 K CA 0.372 56.756 56.287 0.162 0.000 0.980 343 K CB 0.268 32.821 32.500 0.089 0.000 0.838 343 K HN 0.478 nan 8.250 nan 0.000 0.481 344 N N 0.132 118.848 118.700 0.025 0.000 3.044 344 N HA 0.116 4.857 4.740 0.000 0.000 0.254 344 N C 0.633 176.111 175.510 -0.052 0.000 1.253 344 N CA 0.487 53.532 53.050 -0.008 0.000 0.944 344 N CB 0.845 39.330 38.487 -0.003 0.000 1.217 344 N HN 0.343 nan 8.380 nan 0.000 0.498 345 G N 2.101 110.847 108.800 -0.090 0.000 5.186 345 G HA2 -0.464 3.496 3.960 0.000 0.000 0.291 345 G HA3 -0.464 3.496 3.960 0.000 0.000 0.291 345 G C 0.445 175.259 174.900 -0.143 0.000 1.394 345 G CA 1.405 46.434 45.100 -0.117 0.000 1.121 345 G HN 1.036 nan 8.290 nan 0.000 0.802 346 T N -0.211 114.279 114.554 -0.106 0.000 2.816 346 T HA 0.234 4.584 4.350 0.000 0.000 0.342 346 T C 0.641 175.253 174.700 -0.146 0.000 1.066 346 T CA 0.619 62.654 62.100 -0.108 0.000 1.130 346 T CB 0.203 69.017 68.868 -0.090 0.000 1.074 346 T HN 1.314 nan 8.240 nan 0.000 0.525 347 C N 0.850 120.075 119.300 -0.125 0.000 3.235 347 C HA 0.926 5.386 4.460 0.000 0.000 0.351 347 C C 0.225 175.148 174.990 -0.112 0.000 1.520 347 C CA -0.619 58.316 59.018 -0.139 0.000 1.474 347 C CB 1.355 29.037 27.740 -0.096 0.000 2.019 347 C HN 1.421 nan 8.230 nan 0.000 0.446 348 C N 0.491 119.732 119.300 -0.097 0.000 2.891 348 C HA 0.605 5.065 4.460 0.000 0.000 0.342 348 C C -0.943 174.056 174.990 0.015 0.000 1.126 348 C CA -0.750 58.245 59.018 -0.038 0.000 1.322 348 C CB -0.567 27.139 27.740 -0.058 0.000 1.763 348 C HN 0.729 nan 8.230 nan 0.000 0.491 349 I N 2.784 123.388 120.570 0.057 0.000 2.598 349 I HA 0.464 4.634 4.170 0.000 0.000 0.284 349 I C 0.844 177.060 176.117 0.165 0.000 1.140 349 I CA 0.823 62.178 61.300 0.092 0.000 1.420 349 I CB 0.010 38.076 38.000 0.110 0.000 1.387 349 I HN 1.088 nan 8.210 nan 0.000 0.553 350 A N 4.926 127.870 122.820 0.206 0.000 2.437 350 A HA 0.517 4.838 4.320 0.000 0.000 0.288 350 A C -0.031 177.748 177.584 0.325 0.000 1.201 350 A CA -0.503 51.702 52.037 0.279 0.000 0.795 350 A CB 0.974 20.103 19.000 0.216 0.000 1.359 350 A HN 0.795 nan 8.150 nan 0.000 0.435 351 D N -0.442 120.158 120.400 0.334 0.000 3.278 351 D HA -0.114 4.526 4.640 0.000 0.000 0.233 351 D C -0.377 175.981 176.300 0.097 0.000 1.149 351 D CA 0.637 54.802 54.000 0.275 0.000 0.957 351 D CB -0.627 40.330 40.800 0.261 0.000 0.913 351 D HN 0.489 nan 8.370 nan 0.000 0.409 352 L N 1.202 122.429 121.223 0.007 0.000 2.912 352 L HA 0.263 4.603 4.340 0.000 0.000 0.240 352 L C 2.348 179.123 176.870 -0.159 0.000 1.262 352 L CA 0.195 54.879 54.840 -0.260 0.000 1.058 352 L CB 0.176 41.957 42.059 -0.463 0.000 1.383 352 L HN 0.300 nan 8.230 nan 0.000 0.512 353 G N 0.324 109.118 108.800 -0.009 0.000 2.509 353 G HA2 -0.097 3.863 3.960 0.000 0.000 0.218 353 G HA3 -0.097 3.863 3.960 0.000 0.000 0.218 353 G C 1.347 176.232 174.900 -0.024 0.000 1.124 353 G CA 0.418 45.536 45.100 0.030 0.000 0.776 353 G HN 0.387 nan 8.290 nan 0.000 0.547 354 L N -0.010 121.167 121.223 -0.076 0.000 2.638 354 L HA 0.395 4.735 4.340 0.000 0.000 0.232 354 L C 1.698 178.476 176.870 -0.152 0.000 1.099 354 L CA -0.350 54.442 54.840 -0.080 0.000 0.883 354 L CB 0.176 42.213 42.059 -0.037 0.000 1.136 354 L HN 0.157 nan 8.230 nan 0.000 0.492 355 A N 1.216 123.901 122.820 -0.225 0.000 2.555 355 A HA 0.318 4.638 4.320 0.000 0.000 0.233 355 A C 0.007 177.489 177.584 -0.170 0.000 1.060 355 A CA 0.168 52.070 52.037 -0.224 0.000 0.759 355 A CB 0.135 18.980 19.000 -0.258 0.000 0.995 355 A HN 0.122 nan 8.150 nan 0.000 0.506 356 V N 0.446 120.276 119.914 -0.140 0.000 2.823 356 V HA 0.804 4.924 4.120 0.000 0.000 0.312 356 V C -0.105 175.993 176.094 0.006 0.000 1.072 356 V CA -1.126 61.115 62.300 -0.098 0.000 0.937 356 V CB 1.619 33.337 31.823 -0.174 0.000 1.013 356 V HN 1.017 nan 8.190 nan 0.000 0.430 357 R N 0.865 121.320 120.500 -0.074 0.000 2.705 357 R HA 0.651 4.991 4.340 0.000 0.000 0.246 357 R C -1.139 174.928 176.300 -0.388 0.000 1.142 357 R CA -0.812 55.192 56.100 -0.160 0.000 1.114 357 R CB 1.104 31.310 30.300 -0.158 0.000 1.256 357 R HN 1.011 nan 8.270 nan 0.000 0.536 358 H N 0.096 118.787 119.070 -0.632 0.000 3.275 358 H HA 0.121 4.677 4.556 0.000 0.000 0.326 358 H C -1.774 173.316 175.328 -0.397 0.000 1.096 358 H CA -0.557 55.032 56.048 -0.764 0.000 1.579 358 H CB 0.727 29.491 29.762 -1.663 0.000 1.834 358 H HN 0.494 nan 8.280 nan 0.000 0.510 359 D N 2.868 122.913 120.400 -0.593 0.000 2.374 359 D HA 0.072 4.712 4.640 0.000 0.000 0.240 359 D C 0.934 176.969 176.300 -0.442 0.000 1.229 359 D CA 0.393 54.170 54.000 -0.371 0.000 0.895 359 D CB 0.909 41.558 40.800 -0.251 0.000 1.046 359 D HN 0.541 nan 8.370 nan 0.000 0.498 360 S N 2.737 118.305 115.700 -0.221 0.000 2.453 360 S HA -0.137 4.333 4.470 0.000 0.000 0.231 360 S C 2.106 176.674 174.600 -0.053 0.000 1.005 360 S CA 0.396 58.568 58.200 -0.047 0.000 0.949 360 S CB -0.126 63.143 63.200 0.114 0.000 0.774 360 S HN 0.475 nan 8.310 nan 0.000 0.510 361 A N 1.628 124.403 122.820 -0.075 0.000 1.940 361 A HA -0.029 4.291 4.320 0.000 0.000 0.219 361 A C 2.095 179.646 177.584 -0.055 0.000 1.176 361 A CA 1.921 53.926 52.037 -0.053 0.000 0.631 361 A CB -0.883 18.084 19.000 -0.056 0.000 0.814 361 A HN 0.590 nan 8.150 nan 0.000 0.446 362 T N -1.560 112.942 114.554 -0.087 0.000 3.111 362 T HA 0.278 4.628 4.350 0.000 0.000 0.284 362 T C -0.272 174.375 174.700 -0.089 0.000 0.983 362 T CA 0.321 62.378 62.100 -0.073 0.000 0.900 362 T CB -0.019 68.806 68.868 -0.072 0.000 1.132 362 T HN 0.603 nan 8.240 nan 0.000 0.531 363 D N 2.118 122.434 120.400 -0.140 0.000 3.508 363 D HA -0.144 4.496 4.640 0.000 0.000 0.232 363 D C -0.440 175.746 176.300 -0.190 0.000 1.131 363 D CA 0.939 54.842 54.000 -0.162 0.000 1.040 363 D CB -0.853 39.961 40.800 0.022 0.000 0.879 363 D HN 0.379 nan 8.370 nan 0.000 0.407 364 T N 2.203 116.531 114.554 -0.377 0.000 2.812 364 T HA 0.719 5.069 4.350 0.000 0.000 0.294 364 T C 0.013 174.552 174.700 -0.269 0.000 1.159 364 T CA -0.867 61.102 62.100 -0.220 0.000 1.008 364 T CB 1.294 70.064 68.868 -0.163 0.000 1.289 364 T HN 0.264 nan 8.240 nan 0.000 0.514 365 I N 0.930 121.438 120.570 -0.104 0.000 2.582 365 I HA 0.254 4.424 4.170 0.000 0.000 0.292 365 I C 0.614 176.703 176.117 -0.046 0.000 1.066 365 I CA -0.718 60.550 61.300 -0.053 0.000 1.053 365 I CB 2.451 40.525 38.000 0.124 0.000 1.241 365 I HN 0.684 nan 8.210 nan 0.000 0.421 366 D N 4.601 124.957 120.400 -0.074 0.000 2.119 366 D HA -0.052 4.588 4.640 0.000 0.000 0.199 366 D C 0.811 177.095 176.300 -0.026 0.000 0.987 366 D CA 1.647 55.608 54.000 -0.065 0.000 0.858 366 D CB 0.192 40.936 40.800 -0.094 0.000 1.008 366 D HN 0.324 nan 8.370 nan 0.000 0.450 367 I N 1.229 121.784 120.570 -0.025 0.000 2.494 367 I HA -0.006 4.164 4.170 0.000 0.000 0.289 367 I C 1.281 177.422 176.117 0.040 0.000 1.106 367 I CA -0.192 61.108 61.300 0.000 0.000 1.369 367 I CB 1.387 39.373 38.000 -0.023 0.000 1.410 367 I HN 0.084 nan 8.210 nan 0.000 0.523 368 A N 9.679 132.526 122.820 0.046 0.000 1.935 368 A HA 0.124 4.444 4.320 0.000 0.000 0.214 368 A C -1.318 176.314 177.584 0.079 0.000 1.178 368 A CA 0.335 52.410 52.037 0.063 0.000 0.640 368 A CB -1.118 17.909 19.000 0.046 0.000 0.825 368 A HN 0.586 nan 8.150 nan 0.000 0.447 369 P HA 0.037 nan 4.420 nan 0.000 0.264 369 P C -1.107 176.265 177.300 0.121 0.000 1.229 369 P CA 0.421 63.573 63.100 0.088 0.000 0.780 369 P CB -0.221 31.525 31.700 0.076 0.000 0.808 370 N N 1.847 120.629 118.700 0.138 0.000 2.839 370 N HA 0.068 4.808 4.740 0.000 0.000 0.314 370 N C 0.039 175.651 175.510 0.169 0.000 1.449 370 N CA -0.410 52.737 53.050 0.161 0.000 1.050 370 N CB -0.082 38.497 38.487 0.153 0.000 1.364 370 N HN 0.547 nan 8.380 nan 0.000 0.512 371 H N 0.485 119.598 119.070 0.072 0.000 2.488 371 H HA 0.287 4.843 4.556 0.000 0.000 0.347 371 H C 0.071 175.440 175.328 0.068 0.000 1.174 371 H CA -0.416 55.667 56.048 0.059 0.000 1.307 371 H CB 0.770 30.561 29.762 0.049 0.000 1.517 371 H HN 0.034 nan 8.280 nan 0.000 0.554 372 R N 2.416 122.631 120.500 -0.475 0.000 2.473 372 R HA 0.148 4.488 4.340 0.000 0.000 0.315 372 R C -0.916 175.336 176.300 -0.079 0.000 0.972 372 R CA 0.071 56.034 56.100 -0.228 0.000 1.047 372 R CB -0.091 30.053 30.300 -0.261 0.000 0.932 372 R HN 0.223 nan 8.270 nan 0.000 0.411 373 V N 2.491 122.418 119.914 0.022 0.000 2.540 373 V HA 0.781 4.902 4.120 0.000 0.000 0.302 373 V C 0.537 176.671 176.094 0.067 0.000 1.035 373 V CA -0.259 62.077 62.300 0.060 0.000 0.873 373 V CB 1.810 33.674 31.823 0.069 0.000 0.992 373 V HN 1.061 nan 8.190 nan 0.000 0.428 374 G N 3.005 111.849 108.800 0.073 0.000 2.361 374 G HA2 0.246 4.206 3.960 0.000 0.000 0.305 374 G HA3 0.246 4.206 3.960 0.000 0.000 0.305 374 G C -0.723 174.232 174.900 0.092 0.000 1.367 374 G CA -0.524 44.630 45.100 0.089 0.000 0.951 374 G HN 0.490 nan 8.290 nan 0.000 0.615 375 T N 2.231 116.853 114.554 0.114 0.000 3.145 375 T HA 0.370 4.720 4.350 0.000 0.000 0.348 375 T C 1.477 176.291 174.700 0.190 0.000 1.299 375 T CA 0.018 62.197 62.100 0.131 0.000 1.037 375 T CB 0.706 69.640 68.868 0.110 0.000 1.122 375 T HN 0.757 nan 8.240 nan 0.000 0.600 376 K N 2.046 122.524 120.400 0.130 0.000 2.182 376 K HA -0.415 3.905 4.320 0.000 0.000 0.198 376 K C 2.123 178.805 176.600 0.137 0.000 0.729 376 K CA 2.300 58.655 56.287 0.112 0.000 1.092 376 K CB -0.496 32.053 32.500 0.081 0.000 0.917 376 K HN 0.415 nan 8.250 nan 0.000 0.665 377 R N -0.402 120.165 120.500 0.111 0.000 2.224 377 R HA -0.238 4.102 4.340 0.000 0.000 0.251 377 R C 2.288 178.519 176.300 -0.114 0.000 1.123 377 R CA 2.591 58.668 56.100 -0.038 0.000 0.944 377 R CB -0.697 29.505 30.300 -0.163 0.000 0.910 377 R HN 0.440 nan 8.270 nan 0.000 0.440 378 Y N -0.148 120.171 120.300 0.032 0.000 2.471 378 Y HA 0.211 4.761 4.550 0.000 0.000 0.286 378 Y C 0.679 176.741 175.900 0.270 0.000 1.188 378 Y CA -0.246 57.906 58.100 0.086 0.000 1.286 378 Y CB -0.282 38.212 38.460 0.057 0.000 1.072 378 Y HN 0.004 nan 8.280 nan 0.000 0.517 379 M N 1.015 120.799 119.600 0.307 0.000 2.252 379 M HA 0.204 4.684 4.480 0.000 0.000 0.348 379 M C 0.777 177.095 176.300 0.031 0.000 1.334 379 M CA -0.065 55.345 55.300 0.183 0.000 1.071 379 M CB 0.457 33.115 32.600 0.097 0.000 1.763 379 M HN 0.281 nan 8.290 nan 0.000 0.452 380 A N 5.790 128.485 122.820 -0.208 0.000 2.386 380 A HA 0.282 4.602 4.320 0.000 0.000 0.246 380 A C -1.782 175.506 177.584 -0.493 0.000 1.089 380 A CA -1.206 50.305 52.037 -0.878 0.000 0.790 380 A CB -0.393 18.288 19.000 -0.531 0.000 1.042 380 A HN 0.610 nan 8.150 nan 0.000 0.497 381 P HA -0.147 nan 4.420 nan 0.000 0.214 381 P C 0.894 178.100 177.300 -0.156 0.000 1.163 381 P CA 1.617 64.576 63.100 -0.235 0.000 0.883 381 P CB 0.029 31.626 31.700 -0.172 0.000 0.788 382 E N -0.709 119.401 120.200 -0.149 0.000 2.164 382 E HA -0.184 4.166 4.350 0.000 0.000 0.206 382 E C 1.718 178.264 176.600 -0.090 0.000 1.032 382 E CA 1.560 57.897 56.400 -0.106 0.000 0.832 382 E CB -1.337 28.299 29.700 -0.107 0.000 0.742 382 E HN 0.157 nan 8.360 nan 0.000 0.460 383 V N -0.153 119.709 119.914 -0.087 0.000 3.590 383 V HA 0.072 4.192 4.120 0.000 0.000 0.265 383 V C 1.971 178.032 176.094 -0.055 0.000 1.239 383 V CA 0.255 62.522 62.300 -0.056 0.000 1.117 383 V CB -0.177 31.635 31.823 -0.019 0.000 0.818 383 V HN 0.172 nan 8.190 nan 0.000 0.451 384 L N 1.489 122.671 121.223 -0.068 0.000 2.027 384 L HA -0.172 4.168 4.340 0.000 0.000 0.206 384 L C 2.370 179.210 176.870 -0.049 0.000 1.074 384 L CA 2.519 57.328 54.840 -0.052 0.000 0.745 384 L CB -0.221 41.803 42.059 -0.059 0.000 0.898 384 L HN 0.604 nan 8.230 nan 0.000 0.433 385 D N -2.587 117.780 120.400 -0.056 0.000 2.271 385 D HA -0.122 4.518 4.640 0.000 0.000 0.206 385 D C 0.050 176.323 176.300 -0.044 0.000 0.967 385 D CA 0.184 54.156 54.000 -0.048 0.000 0.867 385 D CB 0.133 40.903 40.800 -0.050 0.000 0.960 385 D HN 0.103 nan 8.370 nan 0.000 0.509 386 D N -0.639 119.731 120.400 -0.049 0.000 3.943 386 D HA -0.135 4.505 4.640 0.000 0.000 0.229 386 D C -1.040 175.233 176.300 -0.045 0.000 1.096 386 D CA 0.816 54.789 54.000 -0.046 0.000 1.008 386 D CB -1.348 39.429 40.800 -0.038 0.000 0.746 386 D HN 0.352 nan 8.370 nan 0.000 0.348 387 S N 2.238 117.905 115.700 -0.055 0.000 2.640 387 S HA 0.357 4.827 4.470 0.000 0.000 0.163 387 S C -0.391 174.165 174.600 -0.073 0.000 0.936 387 S CA -0.763 57.404 58.200 -0.056 0.000 1.081 387 S CB -0.237 62.933 63.200 -0.050 0.000 1.720 387 S HN 0.443 nan 8.310 nan 0.000 0.488 388 I N 1.794 122.311 120.570 -0.088 0.000 2.509 388 I HA 0.472 4.642 4.170 0.000 0.000 0.293 388 I C -0.257 175.766 176.117 -0.157 0.000 1.020 388 I CA -0.765 60.457 61.300 -0.129 0.000 1.088 388 I CB 1.626 39.532 38.000 -0.156 0.000 1.267 388 I HN 0.587 nan 8.210 nan 0.000 0.430 389 N N 6.260 124.857 118.700 -0.172 0.000 2.492 389 N HA 0.058 4.798 4.740 0.000 0.000 0.262 389 N C 0.416 175.783 175.510 -0.239 0.000 1.202 389 N CA -0.276 52.670 53.050 -0.173 0.000 0.926 389 N CB 0.668 39.069 38.487 -0.144 0.000 1.078 389 N HN 0.605 nan 8.380 nan 0.000 0.454 390 M N 2.591 122.098 119.600 -0.155 0.000 2.538 390 M HA 0.035 4.515 4.480 0.000 0.000 0.259 390 M C 1.656 177.968 176.300 0.020 0.000 1.217 390 M CA 0.570 55.811 55.300 -0.097 0.000 1.131 390 M CB -1.151 31.448 32.600 -0.002 0.000 1.382 390 M HN 0.496 nan 8.290 nan 0.000 0.520 391 K N 0.774 121.159 120.400 -0.024 0.000 2.442 391 K HA -0.063 4.257 4.320 0.000 0.000 0.198 391 K C -0.144 176.541 176.600 0.142 0.000 1.044 391 K CA 1.009 57.302 56.287 0.010 0.000 0.948 391 K CB -0.009 32.422 32.500 -0.115 0.000 0.762 391 K HN 0.405 nan 8.250 nan 0.000 0.472 392 H N -0.982 118.098 119.070 0.017 0.000 2.708 392 H HA 0.076 4.632 4.556 0.000 0.000 0.320 392 H C -0.376 174.963 175.328 0.018 0.000 0.991 392 H CA -0.757 55.301 56.048 0.017 0.000 1.243 392 H CB 1.048 30.787 29.762 -0.039 0.000 1.446 392 H HN 0.041 nan 8.280 nan 0.000 0.502 393 F N 2.977 122.954 119.950 0.046 0.000 2.216 393 F HA -0.174 4.353 4.527 0.000 0.000 0.300 393 F C 1.961 177.761 175.800 0.001 0.000 1.085 393 F CA 1.367 59.403 58.000 0.060 0.000 1.326 393 F CB 0.201 39.069 39.000 -0.219 0.000 1.027 393 F HN 0.556 nan 8.300 nan 0.000 0.497 394 E N -0.389 119.732 120.200 -0.132 0.000 2.219 394 E HA -0.227 4.123 4.350 0.000 0.000 0.198 394 E C 2.400 178.879 176.600 -0.201 0.000 0.998 394 E CA 1.171 57.452 56.400 -0.198 0.000 0.818 394 E CB -0.757 28.858 29.700 -0.142 0.000 0.741 394 E HN 0.355 nan 8.360 nan 0.000 0.477 395 S N -0.853 114.725 115.700 -0.202 0.000 2.469 395 S HA -0.049 4.421 4.470 0.000 0.000 0.238 395 S C 1.546 175.947 174.600 -0.332 0.000 0.998 395 S CA 0.495 58.544 58.200 -0.252 0.000 0.957 395 S CB -0.149 62.866 63.200 -0.308 0.000 0.764 395 S HN 0.220 nan 8.310 nan 0.000 0.514 396 F N 1.096 120.872 119.950 -0.289 0.000 2.220 396 F HA 0.177 4.704 4.527 0.000 0.000 0.290 396 F C 2.278 177.864 175.800 -0.357 0.000 1.080 396 F CA 0.385 58.182 58.000 -0.338 0.000 1.318 396 F CB -0.057 38.629 39.000 -0.524 0.000 1.063 396 F HN 0.035 nan 8.300 nan 0.000 0.498 397 K N 0.377 120.577 120.400 -0.332 0.000 2.286 397 K HA -0.197 4.123 4.320 0.000 0.000 0.203 397 K C 1.869 178.466 176.600 -0.005 0.000 1.045 397 K CA 1.125 57.206 56.287 -0.343 0.000 0.935 397 K CB -0.218 32.080 32.500 -0.336 0.000 0.737 397 K HN 0.333 nan 8.250 nan 0.000 0.460 398 R N 0.681 121.169 120.500 -0.020 0.000 2.060 398 R HA -0.047 4.293 4.340 0.000 0.000 0.225 398 R C 2.509 178.865 176.300 0.094 0.000 1.155 398 R CA 1.110 57.233 56.100 0.038 0.000 0.930 398 R CB -0.699 29.603 30.300 0.002 0.000 0.829 398 R HN 0.157 nan 8.270 nan 0.000 0.433 399 A N 1.877 124.741 122.820 0.074 0.000 2.001 399 A HA -0.317 4.003 4.320 0.000 0.000 0.224 399 A C 1.629 179.338 177.584 0.209 0.000 1.203 399 A CA 2.418 54.524 52.037 0.116 0.000 0.667 399 A CB -0.721 18.358 19.000 0.132 0.000 0.823 399 A HN 0.351 nan 8.150 nan 0.000 0.473 400 D N -0.461 120.054 120.400 0.191 0.000 2.120 400 D HA -0.056 4.584 4.640 0.000 0.000 0.202 400 D C 1.992 178.380 176.300 0.146 0.000 0.972 400 D CA 0.975 55.092 54.000 0.194 0.000 0.837 400 D CB -0.309 40.643 40.800 0.253 0.000 0.989 400 D HN 0.372 nan 8.370 nan 0.000 0.469 401 I N 1.102 121.755 120.570 0.139 0.000 2.315 401 I HA -0.283 3.887 4.170 0.000 0.000 0.251 401 I C 2.396 178.526 176.117 0.022 0.000 1.125 401 I CA 1.101 62.425 61.300 0.040 0.000 1.392 401 I CB -1.159 36.866 38.000 0.041 0.000 1.065 401 I HN 0.109 nan 8.210 nan 0.000 0.424 402 Y N 2.087 122.397 120.300 0.016 0.000 2.184 402 Y HA -0.034 4.516 4.550 0.000 0.000 0.290 402 Y C 2.551 178.520 175.900 0.116 0.000 1.129 402 Y CA 1.606 59.760 58.100 0.089 0.000 1.144 402 Y CB -0.400 38.139 38.460 0.131 0.000 0.995 402 Y HN 0.038 nan 8.280 nan 0.000 0.513 403 A N 1.008 123.911 122.820 0.138 0.000 2.015 403 A HA -0.139 4.181 4.320 0.000 0.000 0.219 403 A C 2.422 179.977 177.584 -0.049 0.000 1.163 403 A CA 1.474 53.540 52.037 0.048 0.000 0.646 403 A CB -0.923 18.226 19.000 0.249 0.000 0.806 403 A HN 0.712 nan 8.150 nan 0.000 0.448 404 M N -0.319 119.199 119.600 -0.136 0.000 2.319 404 M HA -0.033 4.447 4.480 0.000 0.000 0.265 404 M C 1.862 177.759 176.300 -0.672 0.000 1.068 404 M CA 1.586 56.700 55.300 -0.309 0.000 1.118 404 M CB -0.275 32.136 32.600 -0.316 0.000 1.395 404 M HN 0.359 nan 8.290 nan 0.000 0.435 405 G N 0.884 109.372 108.800 -0.520 0.000 2.404 405 G HA2 -0.111 3.849 3.960 0.000 0.000 0.213 405 G HA3 -0.111 3.849 3.960 0.000 0.000 0.213 405 G C 1.329 176.206 174.900 -0.039 0.000 1.189 405 G CA 0.415 45.209 45.100 -0.509 0.000 0.796 405 G HN 0.468 nan 8.290 nan 0.000 0.532 406 L N 0.658 121.919 121.223 0.063 0.000 2.263 406 L HA -0.122 4.218 4.340 0.000 0.000 0.216 406 L C 2.774 179.826 176.870 0.304 0.000 1.111 406 L CA 0.272 55.179 54.840 0.111 0.000 0.773 406 L CB -0.460 41.460 42.059 -0.232 0.000 0.906 406 L HN 0.101 nan 8.230 nan 0.000 0.439 407 V N -0.878 119.192 119.914 0.260 0.000 2.346 407 V HA -0.197 3.923 4.120 0.000 0.000 0.244 407 V C 2.178 178.593 176.094 0.535 0.000 1.037 407 V CA 1.459 63.994 62.300 0.391 0.000 1.029 407 V CB -0.556 31.437 31.823 0.284 0.000 0.663 407 V HN 0.302 nan 8.190 nan 0.000 0.454 408 F N -1.229 118.858 119.950 0.228 0.000 2.287 408 F HA -0.282 4.245 4.527 0.000 0.000 0.301 408 F C 2.224 178.199 175.800 0.292 0.000 1.069 408 F CA 1.517 59.620 58.000 0.172 0.000 1.372 408 F CB -0.276 38.773 39.000 0.082 0.000 1.056 408 F HN 0.351 nan 8.300 nan 0.000 0.523 409 W N 1.859 123.433 121.300 0.456 0.000 2.519 409 W HA -0.084 4.576 4.660 0.000 0.000 0.266 409 W C 1.810 178.583 176.519 0.423 0.000 1.253 409 W CA 1.114 58.780 57.345 0.535 0.000 1.274 409 W CB -0.104 29.629 29.460 0.456 0.000 1.114 409 W HN 0.004 nan 8.180 nan 0.000 0.596 410 E N -0.271 120.219 120.200 0.483 0.000 2.318 410 E HA -0.064 4.286 4.350 0.000 0.000 0.193 410 E C 2.036 178.797 176.600 0.269 0.000 0.998 410 E CA 0.840 57.465 56.400 0.374 0.000 0.859 410 E CB -0.071 30.025 29.700 0.660 0.000 0.812 410 E HN 0.338 nan 8.360 nan 0.000 0.492 411 I N 1.419 122.133 120.570 0.240 0.000 2.206 411 I HA -0.161 4.009 4.170 0.000 0.000 0.239 411 I C 2.583 178.701 176.117 0.002 0.000 1.078 411 I CA 0.908 62.274 61.300 0.111 0.000 1.367 411 I CB -0.302 37.746 38.000 0.080 0.000 1.078 411 I HN 0.055 nan 8.210 nan 0.000 0.413 412 A N 0.937 123.724 122.820 -0.055 0.000 1.933 412 A HA -0.243 4.077 4.320 0.000 0.000 0.218 412 A C 2.414 179.956 177.584 -0.070 0.000 1.175 412 A CA 1.703 53.577 52.037 -0.272 0.000 0.628 412 A CB -0.742 17.752 19.000 -0.844 0.000 0.814 412 A HN 0.407 nan 8.150 nan 0.000 0.444 413 R N -1.165 119.405 120.500 0.118 0.000 2.193 413 R HA -0.102 4.238 4.340 0.000 0.000 0.229 413 R C 0.916 177.247 176.300 0.051 0.000 1.110 413 R CA 1.129 57.281 56.100 0.088 0.000 0.988 413 R CB -0.037 30.093 30.300 -0.283 0.000 0.871 413 R HN 0.213 nan 8.270 nan 0.000 0.458 414 R N -0.057 120.460 120.500 0.027 0.000 2.432 414 R HA 0.082 4.422 4.340 0.000 0.000 0.260 414 R C -0.068 176.209 176.300 -0.038 0.000 0.935 414 R CA -0.119 55.989 56.100 0.015 0.000 1.080 414 R CB -0.418 29.872 30.300 -0.017 0.000 1.155 414 R HN 0.158 nan 8.270 nan 0.000 0.531 415 C N 1.564 120.838 119.300 -0.043 0.000 2.192 415 C HA 0.486 4.946 4.460 0.000 0.000 0.337 415 C C 0.831 175.793 174.990 -0.047 0.000 1.103 415 C CA -0.617 58.347 59.018 -0.089 0.000 1.581 415 C CB -0.908 26.740 27.740 -0.153 0.000 2.070 415 C HN 0.364 nan 8.230 nan 0.000 0.485 416 S N 4.013 119.681 115.700 -0.054 0.000 2.603 416 S HA 0.696 5.166 4.470 0.000 0.000 0.268 416 S C -0.433 174.160 174.600 -0.012 0.000 1.317 416 S CA -0.239 57.967 58.200 0.010 0.000 1.012 416 S CB 0.288 63.412 63.200 -0.125 0.000 0.926 416 S HN 0.758 nan 8.310 nan 0.000 0.539 417 I N 2.408 122.997 120.570 0.032 0.000 2.531 417 I HA 0.348 4.518 4.170 0.000 0.000 0.283 417 I C 0.758 176.890 176.117 0.025 0.000 1.083 417 I CA -0.462 60.842 61.300 0.006 0.000 1.071 417 I CB 1.456 39.455 38.000 -0.001 0.000 1.210 417 I HN 0.890 nan 8.210 nan 0.000 0.450 418 G N 4.103 112.910 108.800 0.011 0.000 2.341 418 G HA2 -0.090 3.870 3.960 0.000 0.000 0.292 418 G HA3 -0.090 3.870 3.960 0.000 0.000 0.292 418 G C 0.995 175.919 174.900 0.040 0.000 1.021 418 G CA 0.753 45.863 45.100 0.016 0.000 0.905 418 G HN 1.660 nan 8.290 nan 0.000 0.508 419 G N -1.292 107.551 108.800 0.072 0.000 2.157 419 G HA2 -0.115 3.845 3.960 0.000 0.000 0.248 419 G HA3 -0.115 3.845 3.960 0.000 0.000 0.248 419 G C 0.487 175.492 174.900 0.175 0.000 0.979 419 G CA 0.482 45.663 45.100 0.135 0.000 0.650 419 G HN 2.278 nan 8.290 nan 0.000 0.529 420 I N -0.326 120.336 120.570 0.153 0.000 2.330 420 I HA 0.756 4.926 4.170 0.000 0.000 0.286 420 I C -0.153 176.058 176.117 0.157 0.000 1.025 420 I CA -0.948 60.407 61.300 0.091 0.000 1.197 420 I CB 0.792 38.828 38.000 0.060 0.000 1.358 420 I HN 0.319 nan 8.210 nan 0.000 0.467 421 H N 2.961 122.039 119.070 0.013 0.000 3.099 421 H HA 0.508 5.064 4.556 0.000 0.000 0.342 421 H C -1.261 174.069 175.328 0.003 0.000 1.054 421 H CA -0.797 55.258 56.048 0.011 0.000 1.328 421 H CB 0.801 30.552 29.762 -0.017 0.000 1.876 421 H HN 0.561 nan 8.280 nan 0.000 0.495 422 E N 1.574 121.768 120.200 -0.009 0.000 3.136 422 E HA 0.177 4.527 4.350 0.000 0.000 0.271 422 E C -0.340 176.231 176.600 -0.048 0.000 1.454 422 E CA -0.126 56.228 56.400 -0.076 0.000 1.194 422 E CB 0.449 30.105 29.700 -0.075 0.000 1.175 422 E HN 0.517 nan 8.360 nan 0.000 0.726 423 D N -0.129 120.216 120.400 -0.090 0.000 2.278 423 D HA 0.090 4.730 4.640 0.000 0.000 0.245 423 D C -0.727 175.493 176.300 -0.132 0.000 1.052 423 D CA -0.541 53.422 54.000 -0.063 0.000 0.834 423 D CB 0.698 41.459 40.800 -0.065 0.000 1.194 423 D HN 0.310 nan 8.370 nan 0.000 0.481 424 Y N 2.336 122.530 120.300 -0.177 0.000 3.032 424 Y HA -0.144 4.406 4.550 0.000 0.000 0.344 424 Y C -0.344 175.424 175.900 -0.221 0.000 1.273 424 Y CA 1.005 58.989 58.100 -0.193 0.000 1.588 424 Y CB 0.251 38.605 38.460 -0.178 0.000 1.209 424 Y HN 0.155 nan 8.280 nan 0.000 0.597 425 Q N 6.395 125.594 119.800 -1.002 0.000 2.309 425 Q HA 0.346 4.687 4.340 0.000 0.000 0.273 425 Q C -1.199 174.559 176.000 -0.403 0.000 1.040 425 Q CA -0.902 54.445 55.803 -0.761 0.000 0.834 425 Q CB 2.145 30.297 28.738 -0.976 0.000 1.345 425 Q HN 0.783 nan 8.270 nan 0.000 0.414 426 L N 3.559 124.648 121.223 -0.223 0.000 2.418 426 L HA 0.219 4.559 4.340 0.000 0.000 0.274 426 L C -2.019 174.826 176.870 -0.041 0.000 1.135 426 L CA -1.525 53.282 54.840 -0.054 0.000 0.870 426 L CB -0.114 41.957 42.059 0.019 0.000 1.154 426 L HN 0.190 nan 8.230 nan 0.000 0.462 427 P HA -0.191 nan 4.420 nan 0.000 0.264 427 P C -0.659 176.293 177.300 -0.580 0.000 1.156 427 P CA 0.669 63.315 63.100 -0.755 0.000 0.756 427 P CB -0.064 31.029 31.700 -1.012 0.000 0.764 428 Y N -0.386 119.643 120.300 -0.453 0.000 3.305 428 Y HA -0.285 4.265 4.550 0.000 0.000 0.209 428 Y C 1.025 176.833 175.900 -0.155 0.000 1.354 428 Y CA -0.329 57.581 58.100 -0.316 0.000 1.392 428 Y CB -2.613 35.676 38.460 -0.285 0.000 1.446 428 Y HN 0.531 nan 8.280 nan 0.000 0.553 429 Y N -0.378 119.911 120.300 -0.019 0.000 2.523 429 Y HA 0.129 4.679 4.550 0.000 0.000 0.279 429 Y C 1.149 177.059 175.900 0.017 0.000 1.139 429 Y CA 1.045 59.153 58.100 0.013 0.000 1.296 429 Y CB -0.025 38.466 38.460 0.052 0.000 1.045 429 Y HN 0.250 nan 8.280 nan 0.000 0.538 430 D N 0.099 120.134 120.400 -0.608 0.000 2.423 430 D HA 0.072 4.712 4.640 0.000 0.000 0.208 430 D C 0.976 177.116 176.300 -0.268 0.000 1.068 430 D CA 0.298 53.981 54.000 -0.528 0.000 0.860 430 D CB -0.406 39.968 40.800 -0.709 0.000 0.992 430 D HN 0.444 nan 8.370 nan 0.000 0.504 431 L N 0.744 121.836 121.223 -0.219 0.000 2.791 431 L HA 0.469 4.809 4.340 0.000 0.000 0.239 431 L C -0.278 176.525 176.870 -0.112 0.000 1.203 431 L CA -0.575 54.156 54.840 -0.181 0.000 1.002 431 L CB 0.816 42.714 42.059 -0.268 0.000 1.295 431 L HN 0.008 nan 8.230 nan 0.000 0.504 432 V N -1.269 118.605 119.914 -0.066 0.000 2.644 432 V HA 0.053 4.173 4.120 0.000 0.000 0.244 432 V C -2.147 173.953 176.094 0.010 0.000 1.847 432 V CA -0.940 61.345 62.300 -0.024 0.000 0.791 432 V CB 1.589 33.407 31.823 -0.008 0.000 1.323 432 V HN -0.047 nan 8.190 nan 0.000 0.499 433 P HA 0.205 nan 4.420 nan 0.000 0.207 433 P C 0.221 177.551 177.300 0.050 0.000 1.072 433 P CA 0.906 64.029 63.100 0.037 0.000 0.798 433 P CB 0.182 31.897 31.700 0.026 0.000 0.570 434 S N -1.719 114.006 115.700 0.043 0.000 2.837 434 S HA 0.203 4.673 4.470 0.000 0.000 0.314 434 S C -0.800 173.821 174.600 0.036 0.000 1.098 434 S CA -0.511 57.716 58.200 0.046 0.000 0.903 434 S CB 0.098 63.326 63.200 0.048 0.000 1.310 434 S HN 0.324 nan 8.310 nan 0.000 0.581 435 D N 1.139 121.560 120.400 0.035 0.000 2.739 435 D HA -0.115 4.525 4.640 0.000 0.000 0.230 435 D C -2.343 173.975 176.300 0.030 0.000 1.167 435 D CA 0.396 54.414 54.000 0.031 0.000 0.640 435 D CB -1.369 39.446 40.800 0.025 0.000 1.045 435 D HN 0.177 nan 8.370 nan 0.000 0.421 436 P HA -0.051 nan 4.420 nan 0.000 0.208 436 P C 0.213 177.531 177.300 0.031 0.000 1.341 436 P CA 0.342 63.462 63.100 0.033 0.000 1.235 436 P CB 0.034 31.759 31.700 0.042 0.000 1.764 437 S N 1.604 117.317 115.700 0.021 0.000 2.563 437 S HA -0.014 4.456 4.470 0.000 0.000 0.284 437 S C 1.780 176.387 174.600 0.012 0.000 1.331 437 S CA -0.575 57.635 58.200 0.017 0.000 1.047 437 S CB 0.379 63.585 63.200 0.012 0.000 0.859 437 S HN 0.095 nan 8.310 nan 0.000 0.514 438 V N 4.620 124.540 119.914 0.010 0.000 2.370 438 V HA -0.202 3.918 4.120 0.000 0.000 0.252 438 V C 2.431 178.519 176.094 -0.010 0.000 1.068 438 V CA 2.451 64.751 62.300 0.001 0.000 1.061 438 V CB -1.242 30.577 31.823 -0.007 0.000 0.656 438 V HN 1.003 nan 8.190 nan 0.000 0.455 439 E N 1.217 121.411 120.200 -0.009 0.000 2.026 439 E HA -0.289 4.061 4.350 0.000 0.000 0.206 439 E C 1.787 178.373 176.600 -0.025 0.000 1.028 439 E CA 2.061 58.452 56.400 -0.015 0.000 0.845 439 E CB -0.197 29.497 29.700 -0.010 0.000 0.772 439 E HN 0.884 nan 8.360 nan 0.000 0.462 440 E N -0.744 119.443 120.200 -0.021 0.000 2.320 440 E HA -0.020 4.330 4.350 0.000 0.000 0.189 440 E C 0.968 177.545 176.600 -0.039 0.000 1.100 440 E CA -0.107 56.273 56.400 -0.033 0.000 1.009 440 E CB 0.412 30.096 29.700 -0.026 0.000 1.145 440 E HN 0.254 nan 8.360 nan 0.000 0.454 441 M N -0.014 119.566 119.600 -0.034 0.000 2.463 441 M HA 0.125 4.605 4.480 0.000 0.000 0.201 441 M C 2.159 178.424 176.300 -0.058 0.000 1.799 441 M CA 0.301 55.585 55.300 -0.027 0.000 1.094 441 M CB -0.728 31.887 32.600 0.024 0.000 1.408 441 M HN 0.139 nan 8.290 nan 0.000 0.581 442 R N 1.446 121.920 120.500 -0.043 0.000 2.094 442 R HA -0.206 4.134 4.340 0.000 0.000 0.239 442 R C 2.118 178.372 176.300 -0.076 0.000 1.137 442 R CA 2.374 58.441 56.100 -0.055 0.000 0.943 442 R CB -0.308 29.966 30.300 -0.043 0.000 0.850 442 R HN 0.261 nan 8.270 nan 0.000 0.433 443 K N 0.058 120.414 120.400 -0.072 0.000 2.113 443 K HA -0.138 4.182 4.320 0.000 0.000 0.208 443 K C 1.829 178.364 176.600 -0.109 0.000 1.047 443 K CA 1.932 58.172 56.287 -0.078 0.000 0.928 443 K CB 0.032 32.492 32.500 -0.068 0.000 0.716 443 K HN 0.187 nan 8.250 nan 0.000 0.446 444 V N 0.319 120.148 119.914 -0.141 0.000 2.667 444 V HA -0.143 3.977 4.120 0.000 0.000 0.252 444 V C 2.053 177.993 176.094 -0.257 0.000 1.065 444 V CA 1.192 63.365 62.300 -0.212 0.000 1.083 444 V CB 0.318 31.977 31.823 -0.274 0.000 0.692 444 V HN 0.157 nan 8.190 nan 0.000 0.468 445 V N -1.819 117.969 119.914 -0.210 0.000 2.949 445 V HA -0.051 4.069 4.120 0.000 0.000 0.245 445 V C 2.143 178.165 176.094 -0.120 0.000 1.086 445 V CA 1.345 63.533 62.300 -0.188 0.000 1.097 445 V CB 0.060 31.814 31.823 -0.114 0.000 0.762 445 V HN 0.588 nan 8.190 nan 0.000 0.470 446 C N -0.176 119.064 119.300 -0.099 0.000 2.513 446 C HA 0.114 4.574 4.460 0.000 0.000 0.292 446 C C 2.571 177.520 174.990 -0.069 0.000 1.359 446 C CA 0.187 59.160 59.018 -0.075 0.000 1.778 446 C CB -0.184 27.516 27.740 -0.066 0.000 2.180 446 C HN 0.572 nan 8.230 nan 0.000 0.509 447 E N 0.785 120.940 120.200 -0.075 0.000 2.057 447 E HA -0.099 4.251 4.350 0.000 0.000 0.190 447 E C 1.877 178.432 176.600 -0.076 0.000 0.969 447 E CA 0.642 57.001 56.400 -0.068 0.000 0.812 447 E CB -0.170 29.492 29.700 -0.063 0.000 0.777 447 E HN 0.596 nan 8.360 nan 0.000 0.455 448 Q N 0.750 120.490 119.800 -0.100 0.000 2.444 448 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 448 Q C -0.286 175.644 176.000 -0.118 0.000 0.948 448 Q CA 0.115 55.852 55.803 -0.110 0.000 0.946 448 Q CB 0.041 28.697 28.738 -0.136 0.000 1.027 448 Q HN 0.107 nan 8.270 nan 0.000 0.513 449 K N 0.503 120.838 120.400 -0.108 0.000 2.938 449 K HA -0.206 4.114 4.320 0.000 0.000 0.250 449 K C -0.733 175.789 176.600 -0.129 0.000 0.939 449 K CA 0.371 56.602 56.287 -0.093 0.000 0.694 449 K CB -1.616 30.854 32.500 -0.051 0.000 1.267 449 K HN 0.294 nan 8.250 nan 0.000 0.483 450 L N 0.766 121.860 121.223 -0.216 0.000 2.305 450 L HA 0.327 4.667 4.340 0.000 0.000 0.281 450 L C 0.609 177.218 176.870 -0.435 0.000 1.085 450 L CA -0.578 54.081 54.840 -0.303 0.000 0.813 450 L CB 0.919 42.759 42.059 -0.365 0.000 1.157 450 L HN 0.046 nan 8.230 nan 0.000 0.436 451 R N 2.968 123.223 120.500 -0.409 0.000 2.919 451 R HA 0.562 4.902 4.340 0.000 0.000 0.260 451 R C -2.492 173.437 176.300 -0.618 0.000 1.067 451 R CA -2.278 53.455 56.100 -0.611 0.000 1.003 451 R CB 0.748 30.659 30.300 -0.649 0.000 1.192 451 R HN 0.209 nan 8.270 nan 0.000 0.488 452 P HA 0.008 nan 4.420 nan 0.000 0.265 452 P C -0.945 176.120 177.300 -0.392 0.000 1.187 452 P CA 0.063 62.670 63.100 -0.823 0.000 0.766 452 P CB 0.200 31.092 31.700 -1.347 0.000 0.820 453 N N 2.831 121.429 118.700 -0.169 0.000 2.543 453 N HA 0.051 4.791 4.740 0.000 0.000 0.289 453 N C -0.320 175.287 175.510 0.162 0.000 1.223 453 N CA 0.014 53.094 53.050 0.050 0.000 1.080 453 N CB -0.731 37.791 38.487 0.059 0.000 1.450 453 N HN 0.326 nan 8.380 nan 0.000 0.501 454 I N 1.303 121.956 120.570 0.138 0.000 2.705 454 I HA 0.034 4.204 4.170 0.000 0.000 0.291 454 I C -1.452 174.529 176.117 -0.226 0.000 1.146 454 I CA -1.504 59.769 61.300 -0.044 0.000 1.383 454 I CB -0.580 37.557 38.000 0.229 0.000 1.454 454 I HN 0.274 nan 8.210 nan 0.000 0.581 455 P HA -0.094 nan 4.420 nan 0.000 0.271 455 P C 0.477 177.715 177.300 -0.104 0.000 1.212 455 P CA 0.269 63.128 63.100 -0.402 0.000 0.788 455 P CB 0.642 31.912 31.700 -0.716 0.000 0.865 456 N N 1.218 119.909 118.700 -0.016 0.000 2.148 456 N HA -0.129 4.612 4.740 0.000 0.000 0.186 456 N C 1.606 177.188 175.510 0.120 0.000 1.031 456 N CA 0.978 54.063 53.050 0.058 0.000 0.848 456 N CB -0.257 38.252 38.487 0.037 0.000 1.005 456 N HN 0.256 nan 8.380 nan 0.000 0.427 457 R N -0.693 119.882 120.500 0.126 0.000 2.211 457 R HA -0.105 4.235 4.340 0.000 0.000 0.240 457 R C 0.863 177.327 176.300 0.273 0.000 1.144 457 R CA 1.030 57.231 56.100 0.168 0.000 0.992 457 R CB -1.505 28.887 30.300 0.153 0.000 0.869 457 R HN 0.302 nan 8.270 nan 0.000 0.462 458 W N 1.197 122.520 121.300 0.038 0.000 3.124 458 W HA 0.049 4.709 4.660 0.000 0.000 0.248 458 W C 0.680 177.220 176.519 0.036 0.000 1.323 458 W CA 0.360 57.728 57.345 0.039 0.000 1.450 458 W CB -0.056 29.442 29.460 0.063 0.000 1.108 458 W HN 0.282 nan 8.180 nan 0.000 0.717 459 Q N -2.237 117.690 119.800 0.211 0.000 2.189 459 Q HA 0.130 4.470 4.340 0.000 0.000 0.223 459 Q C 1.888 177.934 176.000 0.077 0.000 0.828 459 Q CA 0.223 56.103 55.803 0.129 0.000 0.967 459 Q CB 0.223 29.032 28.738 0.119 0.000 1.139 459 Q HN 0.035 nan 8.270 nan 0.000 0.497 460 S N 0.128 115.871 115.700 0.072 0.000 2.406 460 S HA -0.023 4.447 4.470 0.000 0.000 0.228 460 S C 0.994 175.604 174.600 0.017 0.000 1.020 460 S CA 0.350 58.575 58.200 0.042 0.000 0.965 460 S CB 0.169 63.394 63.200 0.043 0.000 0.798 460 S HN 0.357 nan 8.310 nan 0.000 0.488 461 C N 1.203 120.503 119.300 0.001 0.000 2.358 461 C HA 0.447 4.907 4.460 0.000 0.000 0.354 461 C C 1.828 176.798 174.990 -0.032 0.000 1.183 461 C CA -0.866 58.135 59.018 -0.029 0.000 2.150 461 C CB 1.389 29.089 27.740 -0.067 0.000 2.361 461 C HN 0.533 nan 8.230 nan 0.000 0.535 462 E N 1.398 121.574 120.200 -0.039 0.000 2.107 462 E HA -0.040 4.310 4.350 0.000 0.000 0.191 462 E C 1.836 178.401 176.600 -0.058 0.000 0.982 462 E CA 1.762 58.140 56.400 -0.037 0.000 0.809 462 E CB -0.161 29.519 29.700 -0.034 0.000 0.756 462 E HN 0.729 nan 8.360 nan 0.000 0.459 463 A N 1.238 124.005 122.820 -0.088 0.000 1.826 463 A HA -0.061 4.259 4.320 0.000 0.000 0.214 463 A C 2.107 179.596 177.584 -0.159 0.000 1.212 463 A CA 1.335 53.297 52.037 -0.124 0.000 0.605 463 A CB -0.927 17.984 19.000 -0.148 0.000 0.861 463 A HN 0.329 nan 8.150 nan 0.000 0.447 464 L N -0.257 120.836 121.223 -0.216 0.000 2.123 464 L HA -0.264 4.076 4.340 0.000 0.000 0.217 464 L C 2.588 179.377 176.870 -0.135 0.000 1.081 464 L CA 2.472 57.120 54.840 -0.319 0.000 0.772 464 L CB -1.307 40.553 42.059 -0.331 0.000 0.890 464 L HN 0.560 nan 8.230 nan 0.000 0.437 465 R N -0.449 120.021 120.500 -0.050 0.000 2.052 465 R HA -0.072 4.268 4.340 0.000 0.000 0.226 465 R C 2.266 178.569 176.300 0.005 0.000 1.145 465 R CA 1.108 57.218 56.100 0.017 0.000 0.952 465 R CB -0.062 30.251 30.300 0.022 0.000 0.847 465 R HN 0.135 nan 8.270 nan 0.000 0.431 466 V N 1.225 121.126 119.914 -0.022 0.000 2.720 466 V HA -0.237 3.883 4.120 0.000 0.000 0.256 466 V C 2.321 178.399 176.094 -0.026 0.000 1.082 466 V CA 1.291 63.579 62.300 -0.020 0.000 1.101 466 V CB -0.329 31.475 31.823 -0.032 0.000 0.693 466 V HN 0.414 nan 8.190 nan 0.000 0.479 467 M N -0.454 119.114 119.600 -0.052 0.000 2.287 467 M HA 0.064 4.544 4.480 0.000 0.000 0.266 467 M C 2.219 178.532 176.300 0.022 0.000 1.079 467 M CA 1.758 57.030 55.300 -0.046 0.000 1.146 467 M CB -0.685 31.823 32.600 -0.154 0.000 1.374 467 M HN 0.396 nan 8.290 nan 0.000 0.435 468 A N -0.573 122.273 122.820 0.043 0.000 2.169 468 A HA -0.088 4.232 4.320 0.000 0.000 0.212 468 A C 2.039 179.645 177.584 0.036 0.000 1.153 468 A CA 1.130 53.244 52.037 0.128 0.000 0.756 468 A CB -0.274 18.918 19.000 0.320 0.000 0.813 468 A HN 0.346 nan 8.150 nan 0.000 0.471 469 K N 0.296 120.708 120.400 0.020 0.000 2.186 469 K HA 0.178 4.498 4.320 0.000 0.000 0.202 469 K C 1.360 177.936 176.600 -0.040 0.000 1.052 469 K CA 1.129 57.422 56.287 0.011 0.000 0.965 469 K CB -0.342 32.172 32.500 0.023 0.000 0.746 469 K HN 0.453 nan 8.250 nan 0.000 0.457 470 I N -0.047 120.491 120.570 -0.052 0.000 2.400 470 I HA -0.131 4.039 4.170 0.000 0.000 0.248 470 I C 2.250 178.224 176.117 -0.238 0.000 1.109 470 I CA 0.711 61.959 61.300 -0.085 0.000 1.425 470 I CB -0.207 37.804 38.000 0.020 0.000 1.094 470 I HN 0.117 nan 8.210 nan 0.000 0.425 471 M N 0.364 119.803 119.600 -0.269 0.000 2.108 471 M HA -0.271 4.209 4.480 0.000 0.000 0.257 471 M C 2.448 178.047 176.300 -1.168 0.000 1.071 471 M CA 2.064 56.960 55.300 -0.673 0.000 1.093 471 M CB -0.411 31.868 32.600 -0.535 0.000 1.345 471 M HN 0.168 nan 8.290 nan 0.000 0.403 472 R N -0.234 119.872 120.500 -0.656 0.000 2.119 472 R HA -0.058 4.282 4.340 0.000 0.000 0.222 472 R C 1.276 177.319 176.300 -0.428 0.000 1.088 472 R CA 0.808 56.691 56.100 -0.361 0.000 0.984 472 R CB -0.205 30.099 30.300 0.006 0.000 0.884 472 R HN 0.491 nan 8.270 nan 0.000 0.447 473 E N -0.173 119.717 120.200 -0.517 0.000 2.461 473 E HA -0.061 4.289 4.350 0.000 0.000 0.196 473 E C 0.525 176.588 176.600 -0.895 0.000 1.129 473 E CA 0.049 55.893 56.400 -0.925 0.000 0.902 473 E CB 0.114 29.619 29.700 -0.325 0.000 0.963 473 E HN 0.381 nan 8.360 nan 0.000 0.503 474 C N -1.275 117.627 119.300 -0.664 0.000 3.919 474 C HA 0.131 4.591 4.460 0.000 0.000 0.422 474 C C 1.052 176.075 174.990 0.055 0.000 1.533 474 C CA -0.735 58.092 59.018 -0.319 0.000 2.014 474 C CB -0.245 27.293 27.740 -0.336 0.000 2.967 474 C HN 0.579 nan 8.230 nan 0.000 0.692 475 W N 0.886 122.130 121.300 -0.092 0.000 3.388 475 W HA 0.348 5.008 4.660 0.000 0.000 0.324 475 W C 0.349 177.017 176.519 0.248 0.000 1.250 475 W CA -1.298 56.138 57.345 0.151 0.000 1.809 475 W CB -1.368 28.159 29.460 0.111 0.000 1.083 475 W HN 0.421 nan 8.180 nan 0.000 0.685 476 Y N 0.847 121.321 120.300 0.289 0.000 2.650 476 Y HA 0.122 4.672 4.550 0.000 0.000 0.331 476 Y C 1.823 177.800 175.900 0.129 0.000 1.165 476 Y CA -0.190 58.011 58.100 0.169 0.000 1.473 476 Y CB 0.618 39.144 38.460 0.110 0.000 1.224 476 Y HN -0.081 nan 8.280 nan 0.000 0.533 477 A N 3.708 126.670 122.820 0.238 0.000 2.042 477 A HA -0.267 4.053 4.320 0.000 0.000 0.222 477 A C 0.923 178.562 177.584 0.091 0.000 1.167 477 A CA 1.359 53.463 52.037 0.112 0.000 0.649 477 A CB -0.457 18.576 19.000 0.055 0.000 0.809 477 A HN 0.863 nan 8.150 nan 0.000 0.457 478 N N -0.841 117.936 118.700 0.128 0.000 2.437 478 N HA 0.341 5.081 4.740 0.000 0.000 0.259 478 N C 1.008 176.615 175.510 0.162 0.000 0.983 478 N CA 0.263 53.371 53.050 0.096 0.000 0.937 478 N CB 1.056 39.574 38.487 0.052 0.000 1.122 478 N HN 0.074 nan 8.380 nan 0.000 0.499 479 G N 2.529 111.391 108.800 0.104 0.000 2.421 479 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 479 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 479 G C 1.397 176.358 174.900 0.101 0.000 1.143 479 G CA 0.764 45.927 45.100 0.105 0.000 0.784 479 G HN 0.690 nan 8.290 nan 0.000 0.541 480 A N 1.105 123.969 122.820 0.074 0.000 1.986 480 A HA 0.170 4.490 4.320 0.000 0.000 0.220 480 A C 2.589 180.226 177.584 0.090 0.000 1.171 480 A CA 2.228 54.302 52.037 0.060 0.000 0.640 480 A CB -0.485 18.540 19.000 0.042 0.000 0.811 480 A HN 0.803 nan 8.150 nan 0.000 0.451 481 A N -1.026 121.882 122.820 0.146 0.000 2.251 481 A HA 0.237 4.557 4.320 0.000 0.000 0.209 481 A C 1.165 178.951 177.584 0.337 0.000 1.187 481 A CA -0.259 51.898 52.037 0.201 0.000 0.823 481 A CB -0.106 18.972 19.000 0.129 0.000 0.846 481 A HN 0.509 nan 8.150 nan 0.000 0.486 482 R N 0.074 120.724 120.500 0.249 0.000 2.590 482 R HA 0.296 4.636 4.340 0.000 0.000 0.274 482 R C -0.687 175.638 176.300 0.041 0.000 1.061 482 R CA -0.590 55.555 56.100 0.075 0.000 1.081 482 R CB 0.316 30.629 30.300 0.022 0.000 0.984 482 R HN 0.312 nan 8.270 nan 0.000 0.448 483 L N 1.133 122.343 121.223 -0.022 0.000 2.433 483 L HA 0.157 4.497 4.340 0.000 0.000 0.275 483 L C 0.883 177.754 176.870 0.001 0.000 1.128 483 L CA -0.414 54.425 54.840 -0.001 0.000 0.875 483 L CB -0.591 41.455 42.059 -0.021 0.000 1.171 483 L HN 0.649 nan 8.230 nan 0.000 0.463 484 T N 0.326 114.893 114.554 0.021 0.000 2.636 484 T HA 0.255 4.605 4.350 0.000 0.000 0.348 484 T C 1.383 176.095 174.700 0.020 0.000 1.076 484 T CA 0.113 62.233 62.100 0.033 0.000 1.064 484 T CB 0.314 69.203 68.868 0.036 0.000 0.995 484 T HN 0.780 nan 8.240 nan 0.000 0.547 485 A N 0.929 123.766 122.820 0.027 0.000 1.832 485 A HA 0.056 4.376 4.320 0.000 0.000 0.214 485 A C 2.323 179.896 177.584 -0.018 0.000 1.204 485 A CA 1.188 53.207 52.037 -0.030 0.000 0.606 485 A CB -1.080 17.837 19.000 -0.138 0.000 0.849 485 A HN 0.885 nan 8.150 nan 0.000 0.445 486 L N -0.434 120.784 121.223 -0.007 0.000 2.211 486 L HA -0.235 4.105 4.340 0.000 0.000 0.216 486 L C 2.320 179.190 176.870 0.001 0.000 1.092 486 L CA 2.584 57.420 54.840 -0.006 0.000 0.767 486 L CB -0.914 41.145 42.059 -0.000 0.000 0.894 486 L HN 0.477 nan 8.230 nan 0.000 0.437 487 R N 0.636 121.139 120.500 0.006 0.000 2.078 487 R HA -0.097 4.243 4.340 0.000 0.000 0.224 487 R C 2.263 178.569 176.300 0.010 0.000 1.149 487 R CA 1.993 58.098 56.100 0.009 0.000 0.916 487 R CB -0.881 29.426 30.300 0.012 0.000 0.821 487 R HN 0.417 nan 8.270 nan 0.000 0.434 488 I N 1.429 122.008 120.570 0.015 0.000 2.597 488 I HA -0.284 3.886 4.170 0.000 0.000 0.262 488 I C 2.115 178.247 176.117 0.024 0.000 1.194 488 I CA 1.246 62.564 61.300 0.031 0.000 1.437 488 I CB -0.405 37.636 38.000 0.068 0.000 1.096 488 I HN 0.224 nan 8.210 nan 0.000 0.451 489 K N 1.628 122.037 120.400 0.014 0.000 2.444 489 K HA -0.079 4.241 4.320 0.000 0.000 0.193 489 K C 1.695 178.297 176.600 0.003 0.000 1.024 489 K CA 0.754 57.046 56.287 0.008 0.000 1.077 489 K CB 0.215 32.717 32.500 0.003 0.000 0.833 489 K HN 0.325 nan 8.250 nan 0.000 0.517 490 K N -0.363 120.039 120.400 0.003 0.000 2.387 490 K HA -0.007 4.313 4.320 0.000 0.000 0.197 490 K C 1.722 178.321 176.600 -0.002 0.000 1.127 490 K CA 0.843 57.130 56.287 0.001 0.000 0.950 490 K CB 0.403 32.905 32.500 0.003 0.000 1.017 490 K HN 0.133 nan 8.250 nan 0.000 0.519 491 T N -0.933 113.620 114.554 -0.001 0.000 3.021 491 T HA -0.025 4.325 4.350 0.000 0.000 0.245 491 T C 1.620 176.311 174.700 -0.016 0.000 1.028 491 T CA 0.127 62.224 62.100 -0.005 0.000 1.139 491 T CB -0.146 68.722 68.868 0.000 0.000 0.884 491 T HN 0.070 nan 8.240 nan 0.000 0.457 492 L N 2.666 123.878 121.223 -0.017 0.000 2.551 492 L HA 0.262 4.602 4.340 0.000 0.000 0.228 492 L C 2.430 179.270 176.870 -0.049 0.000 1.153 492 L CA 1.243 56.057 54.840 -0.043 0.000 0.851 492 L CB -0.572 41.459 42.059 -0.046 0.000 0.959 492 L HN 0.605 nan 8.230 nan 0.000 0.451 493 S N -2.326 113.357 115.700 -0.029 0.000 2.441 493 S HA -0.080 4.390 4.470 0.000 0.000 0.224 493 S C 1.795 176.381 174.600 -0.024 0.000 1.043 493 S CA 0.252 58.437 58.200 -0.025 0.000 0.948 493 S CB -0.179 63.015 63.200 -0.011 0.000 0.810 493 S HN 0.452 nan 8.310 nan 0.000 0.504 494 Q N 0.469 120.257 119.800 -0.021 0.000 2.432 494 Q HA 0.372 4.712 4.340 0.000 0.000 0.205 494 Q C 1.477 177.462 176.000 -0.025 0.000 0.945 494 Q CA 0.251 56.042 55.803 -0.019 0.000 0.924 494 Q CB -0.215 28.515 28.738 -0.013 0.000 1.016 494 Q HN 0.551 nan 8.270 nan 0.000 0.503 495 L N -0.570 120.632 121.223 -0.034 0.000 2.693 495 L HA 0.104 4.444 4.340 0.000 0.000 0.242 495 L C 0.908 177.748 176.870 -0.049 0.000 1.157 495 L CA 0.755 55.569 54.840 -0.043 0.000 0.929 495 L CB 0.078 42.104 42.059 -0.055 0.000 1.103 495 L HN -0.022 nan 8.230 nan 0.000 0.430 496 S N -2.146 113.528 115.700 -0.042 0.000 2.733 496 S HA 0.147 4.617 4.470 0.000 0.000 0.270 496 S C 1.211 175.792 174.600 -0.032 0.000 1.062 496 S CA -0.201 57.973 58.200 -0.043 0.000 1.256 496 S CB 0.165 63.335 63.200 -0.050 0.000 1.187 496 S HN 0.576 nan 8.310 nan 0.000 0.666 497 Q N 0.622 120.406 119.800 -0.026 0.000 2.415 497 Q HA 0.216 4.556 4.340 0.000 0.000 0.206 497 Q C 0.468 176.457 176.000 -0.018 0.000 0.946 497 Q CA 0.465 56.257 55.803 -0.019 0.000 0.951 497 Q CB 0.171 28.901 28.738 -0.014 0.000 1.026 497 Q HN 0.535 nan 8.270 nan 0.000 0.510 498 Q N -0.635 119.152 119.800 -0.021 0.000 2.135 498 Q HA 0.094 4.434 4.340 0.000 0.000 0.231 498 Q C -0.045 175.942 176.000 -0.022 0.000 0.817 498 Q CA 0.125 55.916 55.803 -0.019 0.000 1.073 498 Q CB 0.944 29.671 28.738 -0.018 0.000 1.176 498 Q HN 0.157 nan 8.270 nan 0.000 0.478 499 E N -0.243 119.943 120.200 -0.024 0.000 2.576 499 E HA 0.261 4.611 4.350 0.000 0.000 0.214 499 E C 0.305 176.890 176.600 -0.025 0.000 0.859 499 E CA 0.596 56.980 56.400 -0.027 0.000 1.399 499 E CB 1.732 31.412 29.700 -0.034 0.000 1.374 499 E HN 0.310 nan 8.360 nan 0.000 0.718 500 G N 0.000 108.786 108.800 -0.023 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 45.088 45.100 -0.021 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925