REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kcf_1_A 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 ATDTIDIXXN 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 0.000 176.188 176.117 0.119 0.000 1.063 171 I CA 0.000 61.380 61.300 0.133 0.000 1.566 171 I CB 0.000 38.140 38.000 0.233 0.000 1.214 172 S N 2.833 118.588 115.700 0.092 0.000 2.632 172 S HA 0.550 5.020 4.470 0.000 0.000 0.267 172 S C 0.019 174.655 174.600 0.061 0.000 1.276 172 S CA -0.763 57.475 58.200 0.064 0.000 0.998 172 S CB 1.196 64.425 63.200 0.047 0.000 0.953 172 S HN 0.464 nan 8.310 nan 0.000 0.547 173 E N 0.353 120.572 120.200 0.032 0.000 2.508 173 E HA 0.364 4.714 4.350 0.000 0.000 0.266 173 E C 1.456 178.066 176.600 0.016 0.000 1.010 173 E CA 1.440 57.847 56.400 0.011 0.000 0.955 173 E CB -0.381 29.318 29.700 -0.003 0.000 0.946 173 E HN 1.073 nan 8.360 nan 0.000 0.454 174 G N 2.180 110.979 108.800 -0.001 0.000 2.284 174 G HA2 -0.330 3.630 3.960 0.000 0.000 0.247 174 G HA3 -0.330 3.630 3.960 0.000 0.000 0.247 174 G C 0.576 175.501 174.900 0.041 0.000 1.012 174 G CA 0.294 45.399 45.100 0.007 0.000 0.618 174 G HN 0.603 nan 8.290 nan 0.000 0.521 175 T N 2.305 116.910 114.554 0.085 0.000 2.946 175 T HA 0.458 4.808 4.350 0.000 0.000 0.311 175 T C 0.807 175.651 174.700 0.240 0.000 1.063 175 T CA 1.180 63.377 62.100 0.163 0.000 1.139 175 T CB 1.036 70.043 68.868 0.232 0.000 0.994 175 T HN 1.177 nan 8.240 nan 0.000 0.547 176 T N 0.633 115.340 114.554 0.254 0.000 2.924 176 T HA 0.476 4.826 4.350 0.000 0.000 0.291 176 T C 1.054 175.960 174.700 0.344 0.000 1.045 176 T CA -1.067 61.226 62.100 0.321 0.000 1.015 176 T CB 1.263 70.226 68.868 0.158 0.000 1.103 176 T HN 0.228 nan 8.240 nan 0.000 0.496 177 L N 1.257 122.712 121.223 0.387 0.000 2.042 177 L HA 0.053 4.393 4.340 0.000 0.000 0.210 177 L C 2.580 179.498 176.870 0.081 0.000 1.076 177 L CA 1.998 56.918 54.840 0.134 0.000 0.749 177 L CB -0.977 41.180 42.059 0.163 0.000 0.893 177 L HN 0.915 nan 8.230 nan 0.000 0.432 178 K N -0.668 119.797 120.400 0.109 0.000 2.074 178 K HA -0.218 4.102 4.320 0.000 0.000 0.209 178 K C 1.872 178.534 176.600 0.104 0.000 1.048 178 K CA 1.938 58.278 56.287 0.089 0.000 0.926 178 K CB -0.173 32.369 32.500 0.071 0.000 0.713 178 K HN 0.451 nan 8.250 nan 0.000 0.444 179 D N 0.343 120.803 120.400 0.100 0.000 2.097 179 D HA -0.158 4.482 4.640 0.000 0.000 0.195 179 D C 1.994 178.368 176.300 0.124 0.000 0.989 179 D CA 1.144 55.206 54.000 0.104 0.000 0.827 179 D CB -0.053 40.802 40.800 0.093 0.000 0.966 179 D HN 0.211 nan 8.370 nan 0.000 0.456 180 L N 0.664 121.930 121.223 0.071 0.000 2.017 180 L HA -0.144 4.196 4.340 0.000 0.000 0.208 180 L C 2.616 179.503 176.870 0.028 0.000 1.073 180 L CA 0.726 55.576 54.840 0.017 0.000 0.745 180 L CB -0.303 41.696 42.059 -0.099 0.000 0.894 180 L HN 0.007 nan 8.230 nan 0.000 0.432 181 I N -1.419 119.172 120.570 0.035 0.000 2.163 181 I HA -0.370 3.800 4.170 0.000 0.000 0.243 181 I C 2.567 178.723 176.117 0.065 0.000 1.085 181 I CA 1.653 62.976 61.300 0.038 0.000 1.347 181 I CB -0.464 37.562 38.000 0.044 0.000 1.044 181 I HN 0.191 nan 8.210 nan 0.000 0.408 182 Y N 2.106 122.411 120.300 0.007 0.000 2.097 182 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 182 Y C 2.318 178.225 175.900 0.012 0.000 1.152 182 Y CA 1.935 60.042 58.100 0.013 0.000 1.136 182 Y CB -0.347 38.123 38.460 0.016 0.000 0.975 182 Y HN 0.208 nan 8.280 nan 0.000 0.498 183 D N 0.206 120.701 120.400 0.158 0.000 2.158 183 D HA -0.284 4.356 4.640 0.000 0.000 0.197 183 D C 2.219 178.485 176.300 -0.057 0.000 0.995 183 D CA 1.948 55.987 54.000 0.064 0.000 0.846 183 D CB -0.439 40.419 40.800 0.095 0.000 0.941 183 D HN 0.543 nan 8.370 nan 0.000 0.456 184 M N 0.827 120.399 119.600 -0.046 0.000 2.074 184 M HA -0.145 4.335 4.480 0.000 0.000 0.259 184 M C 1.931 178.176 176.300 -0.091 0.000 1.079 184 M CA 2.146 57.416 55.300 -0.050 0.000 1.119 184 M CB -0.370 32.219 32.600 -0.018 0.000 1.297 184 M HN -0.026 nan 8.290 nan 0.000 0.416 185 T N -1.817 112.671 114.554 -0.110 0.000 3.440 185 T HA -0.020 4.330 4.350 0.000 0.000 0.260 185 T C 0.726 175.308 174.700 -0.197 0.000 1.188 185 T CA 1.079 63.106 62.100 -0.120 0.000 1.020 185 T CB -1.343 67.470 68.868 -0.091 0.000 0.963 185 T HN 0.701 nan 8.240 nan 0.000 0.556 186 T N -3.500 110.909 114.554 -0.241 0.000 3.594 186 T HA 0.327 4.677 4.350 0.000 0.000 0.315 186 T C 0.212 174.823 174.700 -0.149 0.000 0.912 186 T CA -0.237 61.712 62.100 -0.252 0.000 0.985 186 T CB -0.115 68.449 68.868 -0.507 0.000 1.201 186 T HN 0.222 nan 8.240 nan 0.000 0.569 187 S N 1.220 116.858 115.700 -0.102 0.000 2.328 187 S HA 0.614 5.084 4.470 0.000 0.000 0.204 187 S C 1.348 175.926 174.600 -0.037 0.000 1.475 187 S CA 0.448 58.615 58.200 -0.054 0.000 1.148 187 S CB -0.552 62.626 63.200 -0.038 0.000 1.077 187 S HN 1.211 nan 8.310 nan 0.000 0.479 188 G N 3.691 112.472 108.800 -0.031 0.000 2.660 188 G HA2 -0.346 3.614 3.960 0.000 0.000 0.321 188 G HA3 -0.346 3.614 3.960 0.000 0.000 0.321 188 G C 0.341 175.226 174.900 -0.024 0.000 1.246 188 G CA 0.243 45.329 45.100 -0.023 0.000 1.000 188 G HN 1.930 nan 8.290 nan 0.000 0.550 189 S N 0.831 116.518 115.700 -0.021 0.000 2.554 189 S HA 0.358 4.828 4.470 0.000 0.000 0.290 189 S C 1.585 176.170 174.600 -0.025 0.000 1.309 189 S CA 0.828 59.015 58.200 -0.022 0.000 1.047 189 S CB 1.137 64.323 63.200 -0.024 0.000 0.828 189 S HN 2.125 nan 8.310 nan 0.000 0.509 190 G N 1.277 110.063 108.800 -0.022 0.000 2.882 190 G HA2 0.132 4.092 3.960 0.000 0.000 0.206 190 G HA3 0.132 4.092 3.960 0.000 0.000 0.206 190 G C 0.610 175.492 174.900 -0.030 0.000 1.155 190 G CA 0.103 45.191 45.100 -0.020 0.000 0.800 190 G HN 1.086 nan 8.290 nan 0.000 0.524 191 S N -0.367 115.311 115.700 -0.037 0.000 2.560 191 S HA 0.437 4.907 4.470 0.000 0.000 0.276 191 S C 1.077 175.656 174.600 -0.036 0.000 1.350 191 S CA -0.144 58.027 58.200 -0.048 0.000 1.024 191 S CB 1.287 64.463 63.200 -0.040 0.000 0.864 191 S HN 0.348 nan 8.310 nan 0.000 0.536 192 G N 0.658 109.431 108.800 -0.045 0.000 2.504 192 G HA2 0.476 4.437 3.960 0.000 0.000 0.257 192 G HA3 0.476 4.437 3.960 0.000 0.000 0.257 192 G C -0.144 174.770 174.900 0.024 0.000 1.451 192 G CA -1.184 43.922 45.100 0.011 0.000 1.059 192 G HN 0.749 nan 8.290 nan 0.000 0.550 193 L N 0.672 121.928 121.223 0.055 0.000 2.439 193 L HA 0.292 4.632 4.340 0.000 0.000 0.261 193 L C -2.023 174.864 176.870 0.028 0.000 1.153 193 L CA -1.555 53.300 54.840 0.025 0.000 0.808 193 L CB 0.942 43.004 42.059 0.004 0.000 1.126 193 L HN 0.215 nan 8.230 nan 0.000 0.460 194 P HA 0.059 nan 4.420 nan 0.000 0.268 194 P C 0.403 177.719 177.300 0.026 0.000 1.204 194 P CA -0.413 62.697 63.100 0.016 0.000 0.768 194 P CB 0.584 32.291 31.700 0.012 0.000 0.842 195 L N 3.391 124.635 121.223 0.034 0.000 2.030 195 L HA -0.251 4.089 4.340 0.000 0.000 0.222 195 L C 2.232 179.123 176.870 0.035 0.000 1.082 195 L CA 1.875 56.743 54.840 0.047 0.000 0.785 195 L CB -1.668 40.421 42.059 0.050 0.000 0.895 195 L HN 0.403 nan 8.230 nan 0.000 0.439 196 L N -1.052 120.186 121.223 0.026 0.000 2.051 196 L HA -0.239 4.101 4.340 0.000 0.000 0.214 196 L C 2.377 179.255 176.870 0.014 0.000 1.076 196 L CA 1.677 56.529 54.840 0.020 0.000 0.758 196 L CB -0.421 41.649 42.059 0.019 0.000 0.890 196 L HN 0.074 nan 8.230 nan 0.000 0.433 197 V N -0.981 118.937 119.914 0.007 0.000 2.453 197 V HA -0.266 3.854 4.120 0.000 0.000 0.247 197 V C 2.479 178.548 176.094 -0.041 0.000 1.048 197 V CA 1.792 64.084 62.300 -0.014 0.000 1.049 197 V CB -0.558 31.251 31.823 -0.023 0.000 0.672 197 V HN 0.539 nan 8.190 nan 0.000 0.457 198 Q N -0.291 119.497 119.800 -0.019 0.000 2.084 198 Q HA -0.266 4.075 4.340 0.000 0.000 0.202 198 Q C 2.436 178.425 176.000 -0.019 0.000 0.978 198 Q CA 1.896 57.683 55.803 -0.027 0.000 0.844 198 Q CB -0.235 28.527 28.738 0.040 0.000 0.898 198 Q HN 0.449 nan 8.270 nan 0.000 0.426 199 R N 0.351 120.855 120.500 0.006 0.000 2.097 199 R HA -0.146 4.194 4.340 0.000 0.000 0.236 199 R C 2.201 178.496 176.300 -0.008 0.000 1.135 199 R CA 2.341 58.441 56.100 0.001 0.000 0.934 199 R CB -0.832 29.473 30.300 0.009 0.000 0.846 199 R HN 0.177 nan 8.270 nan 0.000 0.431 200 T N 0.933 115.493 114.554 0.009 0.000 2.635 200 T HA -0.158 4.192 4.350 0.000 0.000 0.267 200 T C 1.869 176.619 174.700 0.084 0.000 1.040 200 T CA 1.814 63.943 62.100 0.048 0.000 1.156 200 T CB -0.307 68.601 68.868 0.068 0.000 0.863 200 T HN 0.177 nan 8.240 nan 0.000 0.430 201 I N 1.287 121.846 120.570 -0.018 0.000 2.091 201 I HA -0.283 3.887 4.170 0.000 0.000 0.239 201 I C 2.960 179.109 176.117 0.053 0.000 1.061 201 I CA 1.472 62.689 61.300 -0.138 0.000 1.317 201 I CB -0.624 37.125 38.000 -0.418 0.000 1.031 201 I HN 0.227 nan 8.210 nan 0.000 0.401 202 A N 0.794 123.627 122.820 0.023 0.000 1.873 202 A HA -0.237 4.083 4.320 0.000 0.000 0.218 202 A C 2.223 179.797 177.584 -0.018 0.000 1.193 202 A CA 1.717 53.797 52.037 0.072 0.000 0.629 202 A CB -0.591 18.408 19.000 -0.001 0.000 0.826 202 A HN 0.323 nan 8.150 nan 0.000 0.447 203 R N -0.108 120.351 120.500 -0.069 0.000 2.328 203 R HA -0.053 4.287 4.340 0.000 0.000 0.207 203 R C 1.315 177.629 176.300 0.023 0.000 1.056 203 R CA 1.523 57.566 56.100 -0.095 0.000 1.016 203 R CB -1.084 29.169 30.300 -0.078 0.000 0.872 203 R HN 0.767 nan 8.270 nan 0.000 0.471 204 T N -2.954 111.692 114.554 0.153 0.000 3.040 204 T HA 0.341 4.691 4.350 0.000 0.000 0.266 204 T C 0.949 175.796 174.700 0.244 0.000 1.005 204 T CA -0.385 61.828 62.100 0.189 0.000 0.906 204 T CB 0.206 69.226 68.868 0.254 0.000 1.082 204 T HN -0.077 nan 8.240 nan 0.000 0.531 205 I N 2.297 123.070 120.570 0.339 0.000 2.692 205 I HA 0.155 4.325 4.170 0.000 0.000 0.284 205 I C -0.186 176.062 176.117 0.219 0.000 1.159 205 I CA -0.387 61.126 61.300 0.354 0.000 1.423 205 I CB 1.099 39.343 38.000 0.407 0.000 1.380 205 I HN -0.017 nan 8.210 nan 0.000 0.580 206 V N 7.903 127.901 119.914 0.141 0.000 2.311 206 V HA 0.244 4.364 4.120 0.000 0.000 0.275 206 V C 0.318 176.471 176.094 0.099 0.000 1.022 206 V CA -0.578 61.777 62.300 0.092 0.000 0.830 206 V CB 0.944 32.786 31.823 0.032 0.000 1.012 206 V HN 0.448 nan 8.190 nan 0.000 0.452 207 L N 4.784 126.075 121.223 0.113 0.000 2.490 207 L HA 0.123 4.463 4.340 0.000 0.000 0.274 207 L C 1.299 178.272 176.870 0.172 0.000 1.201 207 L CA 0.081 54.998 54.840 0.129 0.000 0.869 207 L CB 0.582 42.663 42.059 0.038 0.000 1.123 207 L HN 0.661 nan 8.230 nan 0.000 0.484 208 Q N 2.358 122.275 119.800 0.195 0.000 2.103 208 Q HA 0.116 4.456 4.340 0.000 0.000 0.193 208 Q C -0.279 175.837 176.000 0.193 0.000 0.986 208 Q CA 0.797 56.680 55.803 0.133 0.000 0.834 208 Q CB 0.290 29.051 28.738 0.039 0.000 0.915 208 Q HN 0.765 nan 8.270 nan 0.000 0.483 209 E N -1.235 119.049 120.200 0.139 0.000 2.388 209 E HA 0.333 4.683 4.350 0.000 0.000 0.280 209 E C -1.161 175.074 176.600 -0.609 0.000 1.019 209 E CA -0.497 55.810 56.400 -0.155 0.000 0.806 209 E CB 0.846 30.462 29.700 -0.141 0.000 1.246 209 E HN 0.001 nan 8.360 nan 0.000 0.443 210 S N 0.963 115.757 115.700 -1.509 0.000 2.558 210 S HA 0.221 4.691 4.470 0.000 0.000 0.291 210 S C 0.733 174.966 174.600 -0.611 0.000 1.306 210 S CA 0.077 57.354 58.200 -1.538 0.000 1.056 210 S CB -0.157 62.245 63.200 -1.330 0.000 0.836 210 S HN 0.844 nan 8.310 nan 0.000 0.504 211 I N 1.381 121.712 120.570 -0.397 0.000 3.114 211 I HA 0.682 4.852 4.170 0.000 0.000 0.326 211 I C 0.165 176.224 176.117 -0.098 0.000 1.510 211 I CA -0.407 60.794 61.300 -0.164 0.000 0.918 211 I CB 0.097 38.074 38.000 -0.038 0.000 1.561 211 I HN 0.822 nan 8.210 nan 0.000 0.565 212 G N 1.167 109.891 108.800 -0.126 0.000 2.316 212 G HA2 0.129 4.089 3.960 0.000 0.000 0.468 212 G HA3 0.129 4.089 3.960 0.000 0.000 0.468 212 G C -1.642 173.226 174.900 -0.053 0.000 1.523 212 G CA -0.889 44.177 45.100 -0.057 0.000 0.972 212 G HN 0.249 nan 8.290 nan 0.000 0.667 213 K N -0.636 119.746 120.400 -0.029 0.000 1.884 213 K HA 0.932 5.252 4.320 0.000 0.000 0.250 213 K C 0.437 177.023 176.600 -0.022 0.000 1.009 213 K CA -0.187 56.087 56.287 -0.022 0.000 0.925 213 K CB 1.949 34.438 32.500 -0.018 0.000 1.839 213 K HN 2.132 nan 8.250 nan 0.000 0.735 214 G N -0.206 108.575 108.800 -0.031 0.000 2.353 214 G HA2 -0.073 3.887 3.960 0.000 0.000 0.424 214 G HA3 -0.073 3.887 3.960 0.000 0.000 0.424 214 G C -0.222 174.636 174.900 -0.070 0.000 1.320 214 G CA -0.316 44.759 45.100 -0.041 0.000 0.995 214 G HN 0.522 nan 8.290 nan 0.000 0.580 215 R N -0.724 119.723 120.500 -0.088 0.000 2.363 215 R HA -0.289 4.051 4.340 0.000 0.000 0.189 215 R C 0.451 176.467 176.300 -0.474 0.000 1.046 215 R CA 2.655 58.612 56.100 -0.239 0.000 0.394 215 R CB -0.786 29.572 30.300 0.096 0.000 0.716 215 R HN 0.478 nan 8.270 nan 0.000 0.256 216 F N 0.138 120.116 119.950 0.046 0.000 2.460 216 F HA 0.493 5.020 4.527 0.000 0.000 0.341 216 F C 0.681 176.406 175.800 -0.124 0.000 1.130 216 F CA -0.092 57.944 58.000 0.059 0.000 0.962 216 F CB 1.965 41.099 39.000 0.224 0.000 1.171 216 F HN 0.629 nan 8.300 nan 0.000 0.436 217 G N 2.087 110.903 108.800 0.026 0.000 2.750 217 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 217 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 217 G C -0.755 174.085 174.900 -0.100 0.000 1.395 217 G CA -0.855 44.172 45.100 -0.121 0.000 0.918 217 G HN 0.862 nan 8.290 nan 0.000 0.594 218 E N -0.363 119.829 120.200 -0.013 0.000 2.331 218 E HA 0.504 4.854 4.350 0.000 0.000 0.272 218 E C 0.062 176.718 176.600 0.093 0.000 1.036 218 E CA -0.781 55.656 56.400 0.061 0.000 0.864 218 E CB 1.137 30.951 29.700 0.190 0.000 1.035 218 E HN 0.470 nan 8.360 nan 0.000 0.408 219 V N 4.947 124.895 119.914 0.056 0.000 2.398 219 V HA 0.296 4.416 4.120 0.000 0.000 0.286 219 V C -0.902 175.241 176.094 0.082 0.000 1.026 219 V CA -0.487 61.860 62.300 0.078 0.000 0.868 219 V CB 0.716 32.553 31.823 0.024 0.000 0.982 219 V HN 0.660 nan 8.190 nan 0.000 0.443 220 W N 3.506 124.737 121.300 -0.114 0.000 2.647 220 W HA 0.672 5.333 4.660 0.000 0.000 0.353 220 W C 0.214 176.709 176.519 -0.040 0.000 1.080 220 W CA -0.881 56.410 57.345 -0.091 0.000 1.208 220 W CB 1.188 30.546 29.460 -0.170 0.000 1.396 220 W HN 0.377 nan 8.180 nan 0.000 0.573 221 R N 1.384 121.995 120.500 0.185 0.000 2.346 221 R HA 0.742 5.082 4.340 0.000 0.000 0.311 221 R C -0.178 176.150 176.300 0.048 0.000 0.983 221 R CA -0.259 55.899 56.100 0.096 0.000 0.880 221 R CB 0.626 30.952 30.300 0.044 0.000 1.100 221 R HN 0.698 nan 8.270 nan 0.000 0.453 222 G N 2.698 111.479 108.800 -0.031 0.000 2.672 222 G HA2 0.406 4.367 3.960 0.000 0.000 0.292 222 G HA3 0.406 4.367 3.960 0.000 0.000 0.292 222 G C -1.525 173.356 174.900 -0.031 0.000 1.375 222 G CA -0.778 44.325 45.100 0.006 0.000 0.890 222 G HN 0.482 nan 8.290 nan 0.000 0.476 223 K N -0.369 120.042 120.400 0.019 0.000 2.259 223 K HA 0.399 4.719 4.320 0.000 0.000 0.252 223 K C -1.832 174.842 176.600 0.124 0.000 0.936 223 K CA -0.648 55.656 56.287 0.029 0.000 0.810 223 K CB 3.004 35.491 32.500 -0.022 0.000 1.143 223 K HN 0.489 nan 8.250 nan 0.000 0.427 224 W N 3.415 124.703 121.300 -0.019 0.000 2.471 224 W HA 0.271 4.931 4.660 0.000 0.000 0.318 224 W C -0.068 176.447 176.519 -0.007 0.000 1.034 224 W CA -0.487 56.858 57.345 -0.001 0.000 1.224 224 W CB 0.861 30.324 29.460 0.005 0.000 1.335 224 W HN 0.661 nan 8.180 nan 0.000 0.452 225 R N 4.573 124.634 120.500 -0.730 0.000 3.484 225 R HA -0.265 4.075 4.340 0.000 0.000 0.260 225 R C 1.077 177.234 176.300 -0.238 0.000 1.053 225 R CA 1.446 57.177 56.100 -0.615 0.000 0.703 225 R CB -1.595 28.114 30.300 -0.985 0.000 1.089 225 R HN 1.272 nan 8.270 nan 0.000 0.459 226 G N -0.636 108.081 108.800 -0.137 0.000 2.345 226 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 226 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 226 G C -0.051 174.839 174.900 -0.018 0.000 1.058 226 G CA 0.200 45.260 45.100 -0.066 0.000 0.632 226 G HN 0.464 nan 8.290 nan 0.000 0.508 227 E N 2.346 122.570 120.200 0.039 0.000 2.366 227 E HA 0.423 4.773 4.350 0.000 0.000 0.266 227 E C 0.408 177.031 176.600 0.038 0.000 1.015 227 E CA -0.048 56.391 56.400 0.065 0.000 0.906 227 E CB 0.676 30.461 29.700 0.143 0.000 0.979 227 E HN 0.550 nan 8.360 nan 0.000 0.443 228 E N 1.361 121.536 120.200 -0.041 0.000 2.422 228 E HA 0.227 4.577 4.350 0.000 0.000 0.260 228 E C -0.560 175.993 176.600 -0.077 0.000 1.108 228 E CA 0.088 56.387 56.400 -0.168 0.000 0.943 228 E CB 1.266 30.747 29.700 -0.365 0.000 0.961 228 E HN 0.109 nan 8.360 nan 0.000 0.443 229 V N 0.135 119.978 119.914 -0.118 0.000 3.236 229 V HA 0.472 4.592 4.120 0.000 0.000 0.287 229 V C -1.722 174.415 176.094 0.071 0.000 1.491 229 V CA -0.575 61.737 62.300 0.020 0.000 1.037 229 V CB 2.241 34.087 31.823 0.037 0.000 1.160 229 V HN 0.762 nan 8.190 nan 0.000 0.453 230 A N 3.382 126.278 122.820 0.126 0.000 2.304 230 A HA 0.854 5.174 4.320 0.000 0.000 0.323 230 A C -1.092 176.521 177.584 0.048 0.000 1.195 230 A CA -0.455 51.673 52.037 0.152 0.000 0.826 230 A CB 1.462 20.560 19.000 0.163 0.000 1.184 230 A HN 0.966 nan 8.150 nan 0.000 0.496 231 V N 2.808 122.735 119.914 0.021 0.000 2.409 231 V HA 0.379 4.500 4.120 0.000 0.000 0.291 231 V C 0.094 176.128 176.094 -0.101 0.000 1.020 231 V CA -0.595 61.647 62.300 -0.097 0.000 0.848 231 V CB 1.587 33.219 31.823 -0.318 0.000 0.990 231 V HN 0.894 nan 8.190 nan 0.000 0.430 232 K N 5.695 126.054 120.400 -0.069 0.000 2.354 232 K HA 0.532 4.852 4.320 0.000 0.000 0.257 232 K C -0.749 175.772 176.600 -0.130 0.000 1.062 232 K CA -0.403 55.834 56.287 -0.083 0.000 0.971 232 K CB 0.498 32.977 32.500 -0.035 0.000 1.305 232 K HN 0.645 nan 8.250 nan 0.000 0.449 233 I N 5.525 125.947 120.570 -0.247 0.000 2.337 233 I HA 0.156 4.326 4.170 0.000 0.000 0.291 233 I C -0.213 175.884 176.117 -0.033 0.000 1.046 233 I CA -0.468 60.704 61.300 -0.212 0.000 1.324 233 I CB 0.281 38.021 38.000 -0.434 0.000 1.409 233 I HN 0.413 nan 8.210 nan 0.000 0.494 234 F N 3.461 123.479 119.950 0.114 0.000 2.378 234 F HA 0.291 4.818 4.527 0.000 0.000 0.325 234 F C 0.954 176.815 175.800 0.102 0.000 1.097 234 F CA -0.281 57.805 58.000 0.143 0.000 1.079 234 F CB 1.037 40.139 39.000 0.169 0.000 1.240 234 F HN 0.329 nan 8.300 nan 0.000 0.519 235 S N 0.068 115.959 115.700 0.319 0.000 2.545 235 S HA 0.088 4.558 4.470 0.000 0.000 0.275 235 S C 1.105 175.800 174.600 0.158 0.000 1.299 235 S CA -0.265 58.046 58.200 0.184 0.000 1.048 235 S CB 1.296 64.590 63.200 0.155 0.000 0.938 235 S HN 0.764 nan 8.310 nan 0.000 0.496 236 S N 2.877 118.612 115.700 0.059 0.000 2.420 236 S HA -0.254 4.216 4.470 0.000 0.000 0.237 236 S C 1.702 176.318 174.600 0.027 0.000 1.023 236 S CA 1.161 59.363 58.200 0.004 0.000 0.991 236 S CB -0.368 62.797 63.200 -0.058 0.000 0.792 236 S HN 0.726 nan 8.310 nan 0.000 0.488 237 R N 2.007 122.538 120.500 0.053 0.000 2.148 237 R HA -0.030 4.310 4.340 0.000 0.000 0.223 237 R C 1.028 177.419 176.300 0.151 0.000 1.088 237 R CA 1.442 57.586 56.100 0.074 0.000 0.985 237 R CB -0.144 30.191 30.300 0.059 0.000 0.880 237 R HN 0.834 nan 8.270 nan 0.000 0.451 238 E N 0.610 120.953 120.200 0.238 0.000 2.411 238 E HA -0.002 4.348 4.350 0.000 0.000 0.228 238 E C 0.459 177.208 176.600 0.247 0.000 1.169 238 E CA -0.190 56.419 56.400 0.349 0.000 1.421 238 E CB 0.424 30.508 29.700 0.639 0.000 1.333 238 E HN 0.512 nan 8.360 nan 0.000 0.434 239 E N 1.363 121.647 120.200 0.141 0.000 2.150 239 E HA -0.243 4.107 4.350 0.000 0.000 0.193 239 E C 2.027 178.728 176.600 0.169 0.000 0.985 239 E CA 0.369 56.837 56.400 0.113 0.000 0.814 239 E CB -0.135 29.603 29.700 0.064 0.000 0.752 239 E HN 0.235 nan 8.360 nan 0.000 0.466 240 R N 0.927 121.487 120.500 0.100 0.000 2.081 240 R HA -0.090 4.250 4.340 0.000 0.000 0.235 240 R C 2.340 178.652 176.300 0.020 0.000 1.131 240 R CA 1.788 57.931 56.100 0.072 0.000 0.960 240 R CB -0.111 30.205 30.300 0.026 0.000 0.856 240 R HN 0.111 nan 8.270 nan 0.000 0.436 241 S N -0.174 115.475 115.700 -0.084 0.000 2.382 241 S HA -0.188 4.282 4.470 0.000 0.000 0.228 241 S C 1.151 175.671 174.600 -0.133 0.000 1.027 241 S CA 1.289 59.391 58.200 -0.164 0.000 0.991 241 S CB -0.394 62.629 63.200 -0.296 0.000 0.823 241 S HN 0.543 nan 8.310 nan 0.000 0.469 242 W N 1.573 122.541 121.300 -0.553 0.000 2.333 242 W HA -0.170 4.490 4.660 0.000 0.000 0.316 242 W C 1.851 178.205 176.519 -0.276 0.000 1.215 242 W CA 1.168 57.981 57.345 -0.887 0.000 1.278 242 W CB -0.771 28.104 29.460 -0.975 0.000 1.154 242 W HN 0.266 nan 8.180 nan 0.000 0.486 243 F N 1.606 121.355 119.950 -0.334 0.000 2.113 243 F HA -0.164 4.363 4.527 0.000 0.000 0.297 243 F C 2.456 178.046 175.800 -0.349 0.000 1.103 243 F CA 2.118 59.836 58.000 -0.470 0.000 1.248 243 F CB -0.632 38.281 39.000 -0.144 0.000 0.999 243 F HN -0.300 nan 8.300 nan 0.000 0.475 244 R N 0.898 121.308 120.500 -0.150 0.000 2.096 244 R HA -0.188 4.152 4.340 0.000 0.000 0.240 244 R C 2.199 178.337 176.300 -0.269 0.000 1.139 244 R CA 1.806 57.794 56.100 -0.187 0.000 0.952 244 R CB -1.189 29.047 30.300 -0.107 0.000 0.854 244 R HN 0.455 nan 8.270 nan 0.000 0.436 245 E N 0.073 120.148 120.200 -0.208 0.000 2.031 245 E HA -0.143 4.207 4.350 0.000 0.000 0.193 245 E C 1.985 178.540 176.600 -0.075 0.000 0.994 245 E CA 1.324 57.690 56.400 -0.056 0.000 0.800 245 E CB -0.109 29.671 29.700 0.132 0.000 0.752 245 E HN 0.316 nan 8.360 nan 0.000 0.447 246 A N 1.401 124.026 122.820 -0.324 0.000 1.883 246 A HA -0.263 4.057 4.320 0.000 0.000 0.217 246 A C 2.061 179.350 177.584 -0.490 0.000 1.186 246 A CA 1.991 53.811 52.037 -0.361 0.000 0.624 246 A CB -0.555 18.018 19.000 -0.711 0.000 0.822 246 A HN 0.211 nan 8.150 nan 0.000 0.444 247 E N 0.326 120.093 120.200 -0.722 0.000 2.023 247 E HA -0.182 4.168 4.350 0.000 0.000 0.196 247 E C 1.729 178.091 176.600 -0.395 0.000 1.003 247 E CA 1.840 57.835 56.400 -0.675 0.000 0.809 247 E CB -0.449 28.732 29.700 -0.865 0.000 0.755 247 E HN 0.607 nan 8.360 nan 0.000 0.449 248 I N -0.411 119.962 120.570 -0.329 0.000 2.226 248 I HA -0.275 3.895 4.170 0.000 0.000 0.245 248 I C 1.839 177.784 176.117 -0.287 0.000 1.100 248 I CA 1.226 62.358 61.300 -0.279 0.000 1.374 248 I CB -0.280 37.549 38.000 -0.284 0.000 1.057 248 I HN 0.221 nan 8.210 nan 0.000 0.413 249 Y N 0.637 120.751 120.300 -0.310 0.000 2.421 249 Y HA -0.149 4.401 4.550 0.000 0.000 0.292 249 Y C 1.503 177.120 175.900 -0.471 0.000 1.136 249 Y CA 0.801 58.685 58.100 -0.360 0.000 1.255 249 Y CB -0.017 38.171 38.460 -0.453 0.000 0.991 249 Y HN 0.247 nan 8.280 nan 0.000 0.552 250 Q N 0.490 120.087 119.800 -0.340 0.000 2.526 250 Q HA 0.116 4.456 4.340 0.000 0.000 0.353 250 Q C -0.199 175.671 176.000 -0.216 0.000 0.977 250 Q CA -0.122 55.485 55.803 -0.326 0.000 1.027 250 Q CB 0.091 28.599 28.738 -0.383 0.000 1.272 250 Q HN 0.175 nan 8.270 nan 0.000 0.420 251 T N -2.396 112.052 114.554 -0.177 0.000 3.155 251 T HA 0.451 4.801 4.350 0.000 0.000 0.384 251 T C 0.400 175.042 174.700 -0.096 0.000 1.351 251 T CA -0.217 61.804 62.100 -0.132 0.000 1.198 251 T CB 0.059 68.847 68.868 -0.133 0.000 1.106 251 T HN 0.341 nan 8.240 nan 0.000 0.564 252 V N 1.164 121.028 119.914 -0.083 0.000 1.992 252 V HA -0.310 3.810 4.120 0.000 0.000 0.260 252 V C 0.948 177.019 176.094 -0.038 0.000 1.190 252 V CA 0.786 63.053 62.300 -0.055 0.000 2.809 252 V CB -1.676 30.123 31.823 -0.040 0.000 1.189 252 V HN 1.286 nan 8.190 nan 0.000 0.272 253 M N -0.296 119.298 119.600 -0.009 0.000 3.460 253 M HA 0.348 4.828 4.480 0.000 0.000 0.205 253 M C 0.630 176.956 176.300 0.043 0.000 1.697 253 M CA 0.899 56.211 55.300 0.021 0.000 1.744 253 M CB -0.361 32.264 32.600 0.042 0.000 1.286 253 M HN 0.879 nan 8.290 nan 0.000 0.523 254 L N 1.345 122.573 121.223 0.009 0.000 2.375 254 L HA 0.255 4.595 4.340 0.000 0.000 0.215 254 L C 1.248 178.110 176.870 -0.014 0.000 1.108 254 L CA 0.885 55.718 54.840 -0.012 0.000 0.830 254 L CB -0.309 41.711 42.059 -0.065 0.000 0.959 254 L HN 0.729 nan 8.230 nan 0.000 0.457 255 R N -0.072 120.455 120.500 0.045 0.000 2.644 255 R HA 0.017 4.357 4.340 0.000 0.000 0.265 255 R C -0.850 175.477 176.300 0.045 0.000 0.985 255 R CA 0.796 56.939 56.100 0.072 0.000 1.097 255 R CB -0.018 30.321 30.300 0.065 0.000 0.931 255 R HN 0.519 nan 8.270 nan 0.000 0.419 256 H N 0.162 119.178 119.070 -0.090 0.000 3.081 256 H HA 0.022 4.578 4.556 0.000 0.000 0.322 256 H C -0.202 175.097 175.328 -0.049 0.000 1.266 256 H CA -0.173 55.786 56.048 -0.149 0.000 1.279 256 H CB 1.017 30.500 29.762 -0.465 0.000 1.954 256 H HN 0.757 nan 8.280 nan 0.000 0.530 257 E N 2.529 122.368 120.200 -0.602 0.000 2.209 257 E HA -0.177 4.173 4.350 0.000 0.000 0.196 257 E C -0.213 176.180 176.600 -0.345 0.000 0.993 257 E CA 1.333 57.493 56.400 -0.401 0.000 0.819 257 E CB 0.062 29.553 29.700 -0.348 0.000 0.745 257 E HN 0.665 nan 8.360 nan 0.000 0.477 258 N N -0.108 118.289 118.700 -0.506 0.000 2.321 258 N HA 0.257 4.997 4.740 0.000 0.000 0.242 258 N C -0.864 174.699 175.510 0.088 0.000 1.141 258 N CA -0.217 52.777 53.050 -0.093 0.000 0.864 258 N CB 0.891 39.395 38.487 0.028 0.000 1.100 258 N HN 0.026 nan 8.380 nan 0.000 0.510 259 I N 1.344 121.962 120.570 0.079 0.000 2.571 259 I HA 0.154 4.324 4.170 0.000 0.000 0.289 259 I C -0.704 175.515 176.117 0.170 0.000 1.115 259 I CA -1.069 60.315 61.300 0.141 0.000 1.045 259 I CB 2.281 40.361 38.000 0.134 0.000 1.238 259 I HN -0.047 nan 8.210 nan 0.000 0.424 260 L N 5.876 127.228 121.223 0.215 0.000 2.615 260 L HA 0.112 4.452 4.340 0.000 0.000 0.284 260 L C 0.718 177.724 176.870 0.227 0.000 1.237 260 L CA 0.674 55.651 54.840 0.229 0.000 0.905 260 L CB 0.306 42.511 42.059 0.243 0.000 1.149 260 L HN 0.696 nan 8.230 nan 0.000 0.499 261 G N 5.429 114.312 108.800 0.139 0.000 2.351 261 G HA2 0.187 4.147 3.960 0.000 0.000 0.287 261 G HA3 0.187 4.147 3.960 0.000 0.000 0.287 261 G C -0.544 174.344 174.900 -0.019 0.000 1.159 261 G CA -0.527 44.624 45.100 0.085 0.000 0.929 261 G HN 0.680 nan 8.290 nan 0.000 0.435 262 F N 3.385 123.165 119.950 -0.283 0.000 2.484 262 F HA 0.383 4.910 4.527 0.000 0.000 0.360 262 F C 0.925 176.604 175.800 -0.202 0.000 1.101 262 F CA -0.333 57.413 58.000 -0.423 0.000 1.251 262 F CB 0.701 39.338 39.000 -0.604 0.000 1.132 262 F HN 0.336 nan 8.300 nan 0.000 0.570 263 I N 3.788 123.976 120.570 -0.637 0.000 3.443 263 I HA 0.380 4.550 4.170 0.000 0.000 0.277 263 I C 0.412 176.180 176.117 -0.582 0.000 1.169 263 I CA 0.217 61.277 61.300 -0.400 0.000 1.419 263 I CB 0.276 38.099 38.000 -0.296 0.000 1.331 263 I HN 0.673 nan 8.210 nan 0.000 0.458 264 A N 0.548 122.746 122.820 -1.038 0.000 2.586 264 A HA 0.839 5.160 4.320 0.000 0.000 0.291 264 A C -1.764 175.504 177.584 -0.527 0.000 1.062 264 A CA -0.187 51.475 52.037 -0.624 0.000 0.666 264 A CB 1.120 19.987 19.000 -0.222 0.000 1.281 264 A HN 0.109 nan 8.150 nan 0.000 0.421 265 A N 0.566 123.380 122.820 -0.010 0.000 2.393 265 A HA 0.841 5.161 4.320 0.000 0.000 0.306 265 A C -1.217 176.554 177.584 0.312 0.000 1.050 265 A CA -0.217 51.951 52.037 0.219 0.000 0.724 265 A CB 1.648 20.802 19.000 0.257 0.000 1.248 265 A HN 1.012 nan 8.150 nan 0.000 0.424 266 D N -0.142 120.530 120.400 0.453 0.000 2.596 266 D HA 0.538 5.178 4.640 0.000 0.000 0.262 266 D C -1.208 175.211 176.300 0.198 0.000 1.210 266 D CA -0.197 53.973 54.000 0.282 0.000 0.873 266 D CB 1.552 42.389 40.800 0.061 0.000 1.408 266 D HN 0.780 nan 8.370 nan 0.000 0.441 267 N N 0.017 118.720 118.700 0.004 0.000 2.287 267 N HA 0.605 5.345 4.740 0.000 0.000 0.289 267 N C -1.261 174.150 175.510 -0.165 0.000 1.066 267 N CA -0.945 51.996 53.050 -0.182 0.000 0.841 267 N CB 2.727 41.086 38.487 -0.213 0.000 1.599 267 N HN 0.110 nan 8.380 nan 0.000 0.476 268 K N 0.672 120.953 120.400 -0.198 0.000 2.466 268 K HA 0.384 4.704 4.320 0.000 0.000 0.260 268 K C -1.035 175.507 176.600 -0.097 0.000 1.011 268 K CA -0.727 55.466 56.287 -0.157 0.000 0.871 268 K CB 1.526 33.894 32.500 -0.220 0.000 1.404 268 K HN 0.669 nan 8.250 nan 0.000 0.450 269 D N 0.290 120.653 120.400 -0.061 0.000 4.136 269 D HA -0.188 4.452 4.640 0.000 0.000 0.291 269 D C -1.076 175.223 176.300 -0.002 0.000 2.238 269 D CA 1.160 55.152 54.000 -0.013 0.000 1.141 269 D CB -0.104 40.717 40.800 0.035 0.000 1.027 269 D HN 0.876 nan 8.370 nan 0.000 1.223 270 N N -1.271 117.453 118.700 0.039 0.000 3.243 270 N HA 0.501 5.241 4.740 0.000 0.000 0.280 270 N C 0.953 176.502 175.510 0.064 0.000 1.545 270 N CA -0.231 52.838 53.050 0.031 0.000 0.854 270 N CB 0.661 39.160 38.487 0.021 0.000 1.612 270 N HN 0.864 nan 8.380 nan 0.000 0.577 271 G N 0.175 108.996 108.800 0.034 0.000 2.602 271 G HA2 -0.393 3.567 3.960 0.000 0.000 0.306 271 G HA3 -0.393 3.567 3.960 0.000 0.000 0.306 271 G C 0.726 175.623 174.900 -0.006 0.000 1.301 271 G CA 1.185 46.302 45.100 0.029 0.000 0.974 271 G HN 0.677 nan 8.290 nan 0.000 0.547 272 T N 0.095 114.620 114.554 -0.048 0.000 2.849 272 T HA -0.100 4.250 4.350 0.000 0.000 0.270 272 T C 1.523 175.991 174.700 -0.386 0.000 1.066 272 T CA 2.317 64.274 62.100 -0.239 0.000 1.130 272 T CB -0.211 68.451 68.868 -0.343 0.000 0.864 272 T HN 0.418 nan 8.240 nan 0.000 0.481 273 W N 1.644 122.940 121.300 -0.006 0.000 3.223 273 W HA 0.296 4.956 4.660 0.000 0.000 0.389 273 W C 0.447 176.951 176.519 -0.025 0.000 1.118 273 W CA -0.678 56.663 57.345 -0.007 0.000 1.902 273 W CB -0.481 28.974 29.460 -0.008 0.000 1.094 273 W HN -0.124 nan 8.180 nan 0.000 0.666 274 T N 2.214 116.816 114.554 0.079 0.000 2.902 274 T HA 0.046 4.396 4.350 0.000 0.000 0.301 274 T C 0.158 174.853 174.700 -0.009 0.000 1.012 274 T CA 0.311 62.415 62.100 0.005 0.000 1.151 274 T CB 0.463 69.292 68.868 -0.065 0.000 0.946 274 T HN 0.045 nan 8.240 nan 0.000 0.542 275 Q N 2.740 122.518 119.800 -0.037 0.000 2.348 275 Q HA 0.425 4.765 4.340 0.000 0.000 0.265 275 Q C -1.069 174.861 176.000 -0.116 0.000 0.998 275 Q CA -0.963 54.842 55.803 0.003 0.000 0.831 275 Q CB 1.289 30.052 28.738 0.041 0.000 1.251 275 Q HN 0.283 nan 8.270 nan 0.000 0.456 276 L N 2.775 123.936 121.223 -0.103 0.000 2.287 276 L HA 0.496 4.836 4.340 0.000 0.000 0.287 276 L C -0.802 176.243 176.870 0.292 0.000 1.022 276 L CA -0.352 54.222 54.840 -0.445 0.000 0.814 276 L CB 0.258 41.511 42.059 -1.342 0.000 1.217 276 L HN 0.641 nan 8.230 nan 0.000 0.420 277 W N 4.301 125.654 121.300 0.088 0.000 2.781 277 W HA 0.729 5.389 4.660 0.000 0.000 0.345 277 W C -0.621 176.192 176.519 0.489 0.000 1.085 277 W CA -0.726 56.803 57.345 0.306 0.000 1.198 277 W CB 1.469 31.012 29.460 0.139 0.000 1.423 277 W HN 0.185 nan 8.180 nan 0.000 0.532 278 L N 2.571 124.146 121.223 0.587 0.000 2.410 278 L HA 0.655 4.995 4.340 0.000 0.000 0.270 278 L C -0.843 176.087 176.870 0.100 0.000 0.983 278 L CA -1.190 53.841 54.840 0.319 0.000 0.822 278 L CB 1.949 44.239 42.059 0.387 0.000 1.285 278 L HN -0.042 nan 8.230 nan 0.000 0.409 279 V N 1.620 121.464 119.914 -0.115 0.000 2.495 279 V HA 0.679 4.799 4.120 0.000 0.000 0.298 279 V C -0.015 175.917 176.094 -0.271 0.000 1.031 279 V CA -0.360 61.858 62.300 -0.137 0.000 0.871 279 V CB 1.807 33.565 31.823 -0.108 0.000 0.988 279 V HN 0.923 nan 8.190 nan 0.000 0.432 280 S N 2.363 117.976 115.700 -0.146 0.000 2.811 280 S HA 0.603 5.073 4.470 0.000 0.000 0.311 280 S C -0.939 173.617 174.600 -0.074 0.000 1.152 280 S CA -1.002 57.114 58.200 -0.140 0.000 0.864 280 S CB 1.894 65.046 63.200 -0.079 0.000 1.226 280 S HN 0.557 nan 8.310 nan 0.000 0.541 281 D N 0.415 120.772 120.400 -0.073 0.000 2.368 281 D HA 0.222 4.862 4.640 0.000 0.000 0.240 281 D C -0.949 175.251 176.300 -0.167 0.000 1.169 281 D CA 0.389 54.319 54.000 -0.116 0.000 0.906 281 D CB 0.166 40.872 40.800 -0.158 0.000 1.187 281 D HN 0.543 nan 8.370 nan 0.000 0.435 282 Y N 0.689 120.779 120.300 -0.350 0.000 2.361 282 Y HA 0.214 4.765 4.550 0.000 0.000 0.332 282 Y C -0.347 175.243 175.900 -0.516 0.000 1.101 282 Y CA -0.390 57.529 58.100 -0.302 0.000 1.137 282 Y CB 0.976 39.352 38.460 -0.140 0.000 1.207 282 Y HN 0.274 nan 8.280 nan 0.000 0.463 283 H N 5.767 124.450 119.070 -0.645 0.000 2.991 283 H HA 0.108 4.665 4.556 0.000 0.000 0.304 283 H C 0.817 175.785 175.328 -0.601 0.000 1.040 283 H CA -0.390 55.393 56.048 -0.441 0.000 1.410 283 H CB 1.634 31.252 29.762 -0.240 0.000 1.529 283 H HN 0.876 nan 8.280 nan 0.000 0.509 284 E N 2.758 122.758 120.200 -0.332 0.000 2.114 284 E HA -0.240 4.110 4.350 0.000 0.000 0.199 284 E C 0.647 177.127 176.600 -0.200 0.000 1.008 284 E CA 1.417 57.673 56.400 -0.239 0.000 0.810 284 E CB 0.203 29.799 29.700 -0.173 0.000 0.739 284 E HN 0.607 nan 8.360 nan 0.000 0.456 285 H N -0.164 118.851 119.070 -0.091 0.000 2.545 285 H HA 0.024 4.580 4.556 0.000 0.000 0.282 285 H C 1.495 176.781 175.328 -0.070 0.000 1.020 285 H CA 1.013 57.004 56.048 -0.094 0.000 1.243 285 H CB -0.257 29.322 29.762 -0.303 0.000 1.377 285 H HN 0.396 nan 8.280 nan 0.000 0.581 286 G N 0.319 109.115 108.800 -0.007 0.000 2.552 286 G HA2 -0.313 3.648 3.960 0.000 0.000 0.265 286 G HA3 -0.313 3.648 3.960 0.000 0.000 0.265 286 G C 0.183 175.090 174.900 0.012 0.000 1.234 286 G CA 0.433 45.530 45.100 -0.005 0.000 0.944 286 G HN 0.624 nan 8.290 nan 0.000 0.568 287 S N -0.348 115.391 115.700 0.065 0.000 2.592 287 S HA 0.459 4.929 4.470 0.000 0.000 0.271 287 S C 1.475 176.145 174.600 0.117 0.000 1.326 287 S CA 0.330 58.586 58.200 0.094 0.000 1.024 287 S CB 1.676 64.973 63.200 0.162 0.000 0.921 287 S HN 1.877 nan 8.310 nan 0.000 0.527 288 L N 1.874 123.161 121.223 0.106 0.000 2.127 288 L HA 0.025 4.365 4.340 0.000 0.000 0.211 288 L C 1.835 178.811 176.870 0.176 0.000 1.089 288 L CA 1.750 56.672 54.840 0.138 0.000 0.757 288 L CB -1.111 41.024 42.059 0.126 0.000 0.899 288 L HN 0.853 nan 8.230 nan 0.000 0.434 289 F N 0.497 120.464 119.950 0.028 0.000 2.051 289 F HA -0.205 4.322 4.527 0.000 0.000 0.296 289 F C 2.189 177.906 175.800 -0.138 0.000 1.122 289 F CA 2.065 60.034 58.000 -0.052 0.000 1.201 289 F CB -0.533 38.475 39.000 0.015 0.000 0.978 289 F HN 0.173 nan 8.300 nan 0.000 0.472 290 D N -1.096 119.267 120.400 -0.063 0.000 2.264 290 D HA -0.193 4.447 4.640 0.000 0.000 0.208 290 D C 1.836 178.100 176.300 -0.061 0.000 0.966 290 D CA 1.013 54.916 54.000 -0.163 0.000 0.864 290 D CB -0.404 40.431 40.800 0.059 0.000 0.933 290 D HN 0.400 nan 8.370 nan 0.000 0.499 291 Y N 1.044 121.282 120.300 -0.103 0.000 2.176 291 Y HA -0.083 4.467 4.550 0.000 0.000 0.291 291 Y C 1.986 177.872 175.900 -0.024 0.000 1.122 291 Y CA 0.706 58.807 58.100 0.002 0.000 1.128 291 Y CB -0.359 38.051 38.460 -0.082 0.000 1.005 291 Y HN -0.184 nan 8.280 nan 0.000 0.509 292 L N 0.947 122.060 121.223 -0.183 0.000 2.353 292 L HA -0.178 4.162 4.340 0.000 0.000 0.220 292 L C 2.019 178.630 176.870 -0.432 0.000 1.133 292 L CA 1.196 55.859 54.840 -0.294 0.000 0.798 292 L CB -1.053 40.894 42.059 -0.187 0.000 0.922 292 L HN 0.307 nan 8.230 nan 0.000 0.445 293 N N -0.315 118.017 118.700 -0.612 0.000 2.132 293 N HA -0.096 4.644 4.740 0.000 0.000 0.187 293 N C 1.528 176.850 175.510 -0.314 0.000 1.038 293 N CA 0.759 53.480 53.050 -0.548 0.000 0.846 293 N CB -0.015 38.074 38.487 -0.663 0.000 1.012 293 N HN 0.202 nan 8.380 nan 0.000 0.429 294 R N -0.007 120.306 120.500 -0.312 0.000 2.788 294 R HA 0.076 4.416 4.340 0.000 0.000 0.264 294 R C -0.867 174.992 176.300 -0.734 0.000 1.267 294 R CA 0.127 55.967 56.100 -0.434 0.000 1.213 294 R CB -0.199 29.838 30.300 -0.438 0.000 1.256 294 R HN 0.170 nan 8.270 nan 0.000 0.556 295 Y N -2.298 117.806 120.300 -0.327 0.000 2.713 295 Y HA 0.157 4.707 4.550 0.000 0.000 0.335 295 Y C -0.408 175.293 175.900 -0.332 0.000 1.222 295 Y CA -1.032 56.837 58.100 -0.386 0.000 1.061 295 Y CB 2.083 40.126 38.460 -0.695 0.000 1.314 295 Y HN -0.015 nan 8.280 nan 0.000 0.453 296 T N -0.730 113.762 114.554 -0.103 0.000 2.985 296 T HA 0.541 4.891 4.350 0.000 0.000 0.315 296 T C -1.063 173.544 174.700 -0.155 0.000 1.001 296 T CA -0.649 61.348 62.100 -0.172 0.000 1.016 296 T CB 0.600 69.284 68.868 -0.307 0.000 0.993 296 T HN 0.609 nan 8.240 nan 0.000 0.454 297 V N 3.610 123.434 119.914 -0.151 0.000 3.185 297 V HA 0.501 4.621 4.120 0.000 0.000 0.305 297 V C 0.480 176.511 176.094 -0.106 0.000 1.090 297 V CA 0.301 62.522 62.300 -0.131 0.000 1.107 297 V CB 1.262 33.020 31.823 -0.108 0.000 1.061 297 V HN 1.127 nan 8.190 nan 0.000 0.480 298 T N 3.744 118.242 114.554 -0.095 0.000 2.897 298 T HA 0.296 4.646 4.350 0.000 0.000 0.278 298 T C 1.109 175.753 174.700 -0.093 0.000 0.981 298 T CA -0.180 61.869 62.100 -0.085 0.000 0.973 298 T CB 1.563 70.387 68.868 -0.073 0.000 1.092 298 T HN 0.484 nan 8.240 nan 0.000 0.543 299 V N 0.764 120.624 119.914 -0.089 0.000 2.490 299 V HA -0.142 3.978 4.120 0.000 0.000 0.250 299 V C 2.522 178.555 176.094 -0.102 0.000 1.061 299 V CA 1.942 64.180 62.300 -0.104 0.000 1.064 299 V CB -0.726 31.043 31.823 -0.090 0.000 0.670 299 V HN 0.898 nan 8.190 nan 0.000 0.461 300 E N 0.879 121.029 120.200 -0.084 0.000 1.998 300 E HA -0.203 4.147 4.350 0.000 0.000 0.196 300 E C 2.332 178.879 176.600 -0.087 0.000 1.003 300 E CA 1.686 58.040 56.400 -0.078 0.000 0.829 300 E CB -0.663 28.999 29.700 -0.064 0.000 0.777 300 E HN 0.462 nan 8.360 nan 0.000 0.460 301 G N 1.670 110.421 108.800 -0.083 0.000 2.469 301 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 301 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 301 G C 1.640 176.481 174.900 -0.098 0.000 1.150 301 G CA 1.203 46.254 45.100 -0.082 0.000 0.763 301 G HN 0.410 nan 8.290 nan 0.000 0.561 302 M N -0.028 119.503 119.600 -0.115 0.000 2.192 302 M HA -0.115 4.365 4.480 0.000 0.000 0.259 302 M C 2.285 178.469 176.300 -0.194 0.000 1.071 302 M CA 1.577 56.787 55.300 -0.150 0.000 1.082 302 M CB -0.217 32.279 32.600 -0.173 0.000 1.373 302 M HN 0.350 nan 8.290 nan 0.000 0.408 303 I N -0.514 119.954 120.570 -0.169 0.000 2.339 303 I HA -0.232 3.938 4.170 0.000 0.000 0.245 303 I C 2.177 178.207 176.117 -0.146 0.000 1.096 303 I CA 0.788 61.981 61.300 -0.177 0.000 1.408 303 I CB -0.502 37.415 38.000 -0.138 0.000 1.092 303 I HN 0.194 nan 8.210 nan 0.000 0.423 304 K N 1.277 121.611 120.400 -0.110 0.000 2.044 304 K HA -0.188 4.132 4.320 0.000 0.000 0.210 304 K C 2.117 178.661 176.600 -0.092 0.000 1.049 304 K CA 1.480 57.714 56.287 -0.089 0.000 0.927 304 K CB -0.417 32.034 32.500 -0.082 0.000 0.713 304 K HN 0.286 nan 8.250 nan 0.000 0.443 305 L N 0.491 121.653 121.223 -0.103 0.000 1.989 305 L HA -0.235 4.105 4.340 0.000 0.000 0.211 305 L C 2.719 179.537 176.870 -0.086 0.000 1.071 305 L CA 1.507 56.297 54.840 -0.084 0.000 0.749 305 L CB -0.755 41.267 42.059 -0.062 0.000 0.890 305 L HN 0.258 nan 8.230 nan 0.000 0.431 306 A N -0.282 122.408 122.820 -0.216 0.000 1.872 306 A HA -0.156 4.164 4.320 0.000 0.000 0.214 306 A C 2.289 179.818 177.584 -0.092 0.000 1.187 306 A CA 1.082 52.893 52.037 -0.378 0.000 0.614 306 A CB -0.717 17.637 19.000 -1.076 0.000 0.826 306 A HN 0.360 nan 8.150 nan 0.000 0.442 307 L N 0.901 122.063 121.223 -0.102 0.000 2.042 307 L HA -0.206 4.134 4.340 0.000 0.000 0.210 307 L C 2.748 179.640 176.870 0.036 0.000 1.076 307 L CA 2.849 57.680 54.840 -0.015 0.000 0.749 307 L CB -0.779 41.256 42.059 -0.040 0.000 0.893 307 L HN 0.606 nan 8.230 nan 0.000 0.432 308 S N -1.853 113.855 115.700 0.013 0.000 2.368 308 S HA -0.166 4.304 4.470 0.000 0.000 0.224 308 S C 1.844 176.486 174.600 0.071 0.000 1.029 308 S CA 1.498 59.715 58.200 0.028 0.000 0.988 308 S CB -0.937 62.252 63.200 -0.018 0.000 0.838 308 S HN 0.461 nan 8.310 nan 0.000 0.462 309 T N 2.988 117.598 114.554 0.094 0.000 2.684 309 T HA -0.025 4.325 4.350 0.000 0.000 0.267 309 T C 2.222 177.001 174.700 0.131 0.000 1.036 309 T CA 1.583 63.762 62.100 0.131 0.000 1.148 309 T CB -0.954 68.053 68.868 0.232 0.000 0.863 309 T HN 0.640 nan 8.240 nan 0.000 0.436 310 A N 1.641 124.571 122.820 0.184 0.000 1.865 310 A HA -0.137 4.183 4.320 0.000 0.000 0.217 310 A C 2.624 180.257 177.584 0.081 0.000 1.191 310 A CA 2.179 54.296 52.037 0.133 0.000 0.623 310 A CB -1.093 18.021 19.000 0.191 0.000 0.826 310 A HN 0.466 nan 8.150 nan 0.000 0.444 311 S N -0.195 115.569 115.700 0.107 0.000 2.368 311 S HA -0.164 4.306 4.470 0.000 0.000 0.226 311 S C 2.083 176.792 174.600 0.182 0.000 1.044 311 S CA 1.462 59.748 58.200 0.143 0.000 1.062 311 S CB -1.015 62.290 63.200 0.175 0.000 0.931 311 S HN 0.818 nan 8.310 nan 0.000 0.440 312 G N 1.548 110.461 108.800 0.188 0.000 2.433 312 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 312 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 312 G C 1.378 176.323 174.900 0.076 0.000 1.186 312 G CA 0.937 46.152 45.100 0.192 0.000 0.779 312 G HN 0.398 nan 8.290 nan 0.000 0.543 313 L N 1.389 122.611 121.223 -0.001 0.000 2.083 313 L HA 0.118 4.458 4.340 0.000 0.000 0.209 313 L C 3.077 179.793 176.870 -0.257 0.000 1.083 313 L CA 1.934 56.676 54.840 -0.163 0.000 0.752 313 L CB -0.658 41.268 42.059 -0.220 0.000 0.899 313 L HN 0.260 nan 8.230 nan 0.000 0.433 314 A N -1.564 121.190 122.820 -0.111 0.000 1.877 314 A HA -0.289 4.031 4.320 0.000 0.000 0.216 314 A C 2.383 179.956 177.584 -0.018 0.000 1.186 314 A CA 1.721 53.718 52.037 -0.067 0.000 0.620 314 A CB -1.031 17.962 19.000 -0.013 0.000 0.822 314 A HN 0.644 nan 8.150 nan 0.000 0.443 315 H N -0.151 118.840 119.070 -0.132 0.000 2.456 315 H HA 0.027 4.583 4.556 0.000 0.000 0.296 315 H C 1.849 177.119 175.328 -0.096 0.000 1.079 315 H CA 1.577 57.499 56.048 -0.210 0.000 1.322 315 H CB -0.155 29.252 29.762 -0.591 0.000 1.388 315 H HN 0.420 nan 8.280 nan 0.000 0.538 316 L N -0.672 120.652 121.223 0.169 0.000 2.044 316 L HA -0.148 4.192 4.340 0.000 0.000 0.205 316 L C 2.492 179.547 176.870 0.308 0.000 1.075 316 L CA 1.094 56.061 54.840 0.212 0.000 0.747 316 L CB -0.425 41.752 42.059 0.198 0.000 0.903 316 L HN 0.394 nan 8.230 nan 0.000 0.435 317 H N -1.363 117.777 119.070 0.118 0.000 2.495 317 H HA -0.052 4.504 4.556 0.000 0.000 0.287 317 H C 1.306 176.712 175.328 0.130 0.000 1.033 317 H CA -0.410 55.728 56.048 0.150 0.000 1.307 317 H CB 0.191 30.018 29.762 0.107 0.000 1.401 317 H HN 0.263 nan 8.280 nan 0.000 0.555 318 M N 1.778 121.480 119.600 0.171 0.000 2.243 318 M HA -0.113 4.367 4.480 0.000 0.000 0.309 318 M C 0.241 176.571 176.300 0.050 0.000 1.050 318 M CA 1.070 56.398 55.300 0.047 0.000 1.139 318 M CB 0.495 33.024 32.600 -0.118 0.000 1.457 318 M HN 0.125 nan 8.290 nan 0.000 0.440 319 E N 4.499 124.708 120.200 0.016 0.000 3.898 319 E HA 0.295 4.645 4.350 0.000 0.000 0.219 319 E C -1.138 175.441 176.600 -0.034 0.000 1.207 319 E CA -0.301 56.100 56.400 0.002 0.000 1.240 319 E CB 0.191 29.907 29.700 0.027 0.000 1.239 319 E HN 0.715 nan 8.360 nan 0.000 0.422 320 I N 2.430 122.965 120.570 -0.059 0.000 2.769 320 I HA -0.053 4.117 4.170 0.000 0.000 0.285 320 I C 0.303 176.390 176.117 -0.049 0.000 1.173 320 I CA 0.332 61.595 61.300 -0.062 0.000 1.389 320 I CB 0.322 38.277 38.000 -0.076 0.000 1.404 320 I HN 0.204 nan 8.210 nan 0.000 0.544 321 V N 7.248 127.136 119.914 -0.044 0.000 2.539 321 V HA 0.914 5.034 4.120 0.000 0.000 0.292 321 V C 0.523 176.594 176.094 -0.038 0.000 1.045 321 V CA 0.932 63.205 62.300 -0.045 0.000 0.945 321 V CB 1.063 32.861 31.823 -0.043 0.000 0.993 321 V HN 1.055 nan 8.190 nan 0.000 0.464 322 G N 4.104 112.880 108.800 -0.040 0.000 2.233 322 G HA2 -0.042 3.918 3.960 0.000 0.000 0.162 322 G HA3 -0.042 3.918 3.960 0.000 0.000 0.162 322 G C 0.548 175.429 174.900 -0.032 0.000 1.327 322 G CA 0.736 45.817 45.100 -0.032 0.000 1.187 322 G HN 1.385 nan 8.290 nan 0.000 0.479 323 T N -1.710 112.828 114.554 -0.026 0.000 2.508 323 T HA 0.053 4.403 4.350 0.000 0.000 0.249 323 T C 1.405 176.089 174.700 -0.027 0.000 1.173 323 T CA 2.062 64.147 62.100 -0.025 0.000 1.275 323 T CB -0.313 68.544 68.868 -0.019 0.000 0.883 323 T HN 0.415 nan 8.240 nan 0.000 0.394 324 Q N 2.240 122.026 119.800 -0.022 0.000 2.242 324 Q HA 0.406 4.746 4.340 0.000 0.000 0.246 324 Q C 0.638 176.627 176.000 -0.019 0.000 0.883 324 Q CA -0.170 55.621 55.803 -0.022 0.000 0.984 324 Q CB -0.093 28.635 28.738 -0.016 0.000 1.096 324 Q HN 0.715 nan 8.270 nan 0.000 0.452 325 G N 1.112 109.896 108.800 -0.026 0.000 2.539 325 G HA2 0.279 4.239 3.960 0.000 0.000 0.258 325 G HA3 0.279 4.239 3.960 0.000 0.000 0.258 325 G C -0.232 174.649 174.900 -0.031 0.000 1.202 325 G CA -0.481 44.602 45.100 -0.029 0.000 0.851 325 G HN 0.215 nan 8.290 nan 0.000 0.556 326 K N 1.486 121.871 120.400 -0.025 0.000 2.138 326 K HA 0.552 4.872 4.320 0.000 0.000 0.263 326 K C -2.678 173.899 176.600 -0.039 0.000 0.965 326 K CA -1.809 54.465 56.287 -0.021 0.000 0.868 326 K CB 2.465 34.982 32.500 0.027 0.000 1.083 326 K HN 0.251 nan 8.250 nan 0.000 0.443 327 P HA 0.015 nan 4.420 nan 0.000 0.274 327 P C -0.617 176.657 177.300 -0.043 0.000 1.256 327 P CA -0.460 62.583 63.100 -0.095 0.000 0.795 327 P CB 0.667 32.288 31.700 -0.131 0.000 1.038 328 A N 1.407 124.189 122.820 -0.064 0.000 2.477 328 A HA 0.412 4.732 4.320 0.000 0.000 0.246 328 A C 0.246 177.945 177.584 0.192 0.000 1.078 328 A CA -0.048 52.049 52.037 0.100 0.000 0.770 328 A CB -0.753 18.329 19.000 0.137 0.000 1.011 328 A HN 0.455 nan 8.150 nan 0.000 0.494 329 I N 1.383 122.146 120.570 0.322 0.000 2.499 329 I HA 0.520 4.690 4.170 0.000 0.000 0.288 329 I C 0.202 176.490 176.117 0.284 0.000 1.048 329 I CA -0.314 61.156 61.300 0.284 0.000 1.062 329 I CB 2.158 40.235 38.000 0.128 0.000 1.238 329 I HN 0.687 nan 8.210 nan 0.000 0.426 330 A N 3.968 126.889 122.820 0.170 0.000 2.287 330 A HA 0.373 4.693 4.320 0.000 0.000 0.317 330 A C 0.409 178.023 177.584 0.050 0.000 1.220 330 A CA -0.408 51.622 52.037 -0.012 0.000 0.835 330 A CB 0.336 19.175 19.000 -0.269 0.000 1.180 330 A HN 0.943 nan 8.150 nan 0.000 0.500 331 H N 2.241 121.361 119.070 0.082 0.000 2.319 331 H HA -0.133 4.423 4.556 0.000 0.000 0.299 331 H C 1.068 176.400 175.328 0.008 0.000 1.092 331 H CA 2.707 58.785 56.048 0.049 0.000 1.302 331 H CB 0.042 29.857 29.762 0.088 0.000 1.373 331 H HN 0.809 nan 8.280 nan 0.000 0.497 332 R N -1.154 119.480 120.500 0.223 0.000 3.922 332 R HA -0.213 4.127 4.340 0.000 0.000 0.447 332 R C -0.436 175.996 176.300 0.221 0.000 1.035 332 R CA 1.249 57.431 56.100 0.137 0.000 1.289 332 R CB -1.983 28.305 30.300 -0.021 0.000 1.906 332 R HN 0.541 nan 8.270 nan 0.000 0.540 333 D N 0.050 120.705 120.400 0.425 0.000 3.120 333 D HA 0.223 4.863 4.640 0.000 0.000 0.331 333 D C -0.531 175.801 176.300 0.054 0.000 1.595 333 D CA -0.233 53.943 54.000 0.293 0.000 0.771 333 D CB 0.386 41.359 40.800 0.289 0.000 1.274 333 D HN 0.122 nan 8.370 nan 0.000 0.503 334 L N 1.861 122.962 121.223 -0.204 0.000 2.410 334 L HA 0.323 4.663 4.340 0.000 0.000 0.273 334 L C 0.046 176.731 176.870 -0.309 0.000 1.152 334 L CA 0.614 55.158 54.840 -0.494 0.000 0.855 334 L CB 0.183 42.052 42.059 -0.317 0.000 1.129 334 L HN 0.213 nan 8.230 nan 0.000 0.463 335 K N 0.199 120.384 120.400 -0.358 0.000 2.680 335 K HA 0.208 4.528 4.320 0.000 0.000 0.295 335 K C 0.329 176.800 176.600 -0.216 0.000 1.052 335 K CA -0.214 55.740 56.287 -0.555 0.000 0.863 335 K CB 0.757 32.535 32.500 -1.203 0.000 1.549 335 K HN 0.312 nan 8.250 nan 0.000 0.391 336 S N -0.028 115.627 115.700 -0.077 0.000 2.423 336 S HA -0.112 4.358 4.470 0.000 0.000 0.231 336 S C 1.247 175.916 174.600 0.115 0.000 1.014 336 S CA 0.945 59.238 58.200 0.155 0.000 0.965 336 S CB -0.412 63.036 63.200 0.413 0.000 0.785 336 S HN 0.570 nan 8.310 nan 0.000 0.495 337 K N 1.207 121.585 120.400 -0.037 0.000 2.366 337 K HA 0.174 4.494 4.320 0.000 0.000 0.198 337 K C 0.364 176.967 176.600 0.005 0.000 1.044 337 K CA 0.485 56.748 56.287 -0.039 0.000 0.973 337 K CB -0.074 32.300 32.500 -0.210 0.000 0.767 337 K HN 0.302 nan 8.250 nan 0.000 0.475 338 N N 0.793 119.485 118.700 -0.013 0.000 2.321 338 N HA 0.199 4.939 4.740 0.000 0.000 0.242 338 N C -0.670 174.870 175.510 0.051 0.000 1.141 338 N CA 0.268 53.344 53.050 0.044 0.000 0.864 338 N CB 0.629 39.157 38.487 0.068 0.000 1.100 338 N HN 0.100 nan 8.380 nan 0.000 0.510 339 I N 0.675 121.271 120.570 0.044 0.000 2.647 339 I HA 0.399 4.569 4.170 0.000 0.000 0.295 339 I C -0.775 175.350 176.117 0.013 0.000 1.078 339 I CA -0.763 60.558 61.300 0.034 0.000 1.048 339 I CB 2.286 40.309 38.000 0.039 0.000 1.239 339 I HN -0.308 nan 8.210 nan 0.000 0.421 340 L N 5.692 126.888 121.223 -0.045 0.000 2.341 340 L HA 0.741 5.081 4.340 0.000 0.000 0.267 340 L C -0.516 176.198 176.870 -0.260 0.000 1.009 340 L CA -1.058 53.704 54.840 -0.130 0.000 0.819 340 L CB 2.201 44.181 42.059 -0.133 0.000 1.323 340 L HN 0.395 nan 8.230 nan 0.000 0.425 341 V N -0.388 119.330 119.914 -0.326 0.000 2.628 341 V HA 0.606 4.726 4.120 0.000 0.000 0.306 341 V C -0.372 175.494 176.094 -0.379 0.000 1.045 341 V CA -0.660 61.392 62.300 -0.413 0.000 0.905 341 V CB 1.745 33.181 31.823 -0.646 0.000 0.997 341 V HN 0.752 nan 8.190 nan 0.000 0.436 342 K N 2.790 123.004 120.400 -0.311 0.000 2.520 342 K HA 0.550 4.870 4.320 0.000 0.000 0.256 342 K C 0.616 177.235 176.600 0.031 0.000 1.033 342 K CA -0.979 55.234 56.287 -0.123 0.000 1.007 342 K CB 0.467 32.906 32.500 -0.101 0.000 1.330 342 K HN 0.502 nan 8.250 nan 0.000 0.507 343 K N 1.162 121.611 120.400 0.081 0.000 2.148 343 K HA -0.096 4.224 4.320 0.000 0.000 0.204 343 K C 1.160 177.784 176.600 0.038 0.000 1.050 343 K CA 1.274 57.628 56.287 0.112 0.000 0.942 343 K CB -0.459 32.073 32.500 0.053 0.000 0.724 343 K HN 0.585 nan 8.250 nan 0.000 0.446 344 N N -0.063 118.630 118.700 -0.012 0.000 2.322 344 N HA 0.037 4.777 4.740 0.000 0.000 0.216 344 N C 0.753 176.214 175.510 -0.080 0.000 1.144 344 N CA 0.650 53.678 53.050 -0.037 0.000 0.830 344 N CB 0.026 38.496 38.487 -0.028 0.000 1.034 344 N HN 0.174 nan 8.380 nan 0.000 0.484 345 G N -0.677 108.041 108.800 -0.137 0.000 2.168 345 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 345 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 345 G C 0.116 174.915 174.900 -0.169 0.000 0.997 345 G CA 0.885 45.871 45.100 -0.190 0.000 0.708 345 G HN 0.597 nan 8.290 nan 0.000 0.520 346 T N -1.445 113.016 114.554 -0.155 0.000 2.852 346 T HA 0.704 5.054 4.350 0.000 0.000 0.281 346 T C 0.536 175.134 174.700 -0.170 0.000 0.993 346 T CA -0.070 61.951 62.100 -0.132 0.000 0.933 346 T CB 2.110 70.915 68.868 -0.105 0.000 1.187 346 T HN 0.498 nan 8.240 nan 0.000 0.559 347 C N 0.377 119.599 119.300 -0.129 0.000 3.161 347 C HA 0.917 5.377 4.460 0.000 0.000 0.330 347 C C -0.565 174.365 174.990 -0.099 0.000 1.396 347 C CA -0.818 58.122 59.018 -0.131 0.000 1.536 347 C CB 1.237 28.937 27.740 -0.066 0.000 1.978 347 C HN 1.295 nan 8.230 nan 0.000 0.454 348 C N 0.809 120.064 119.300 -0.075 0.000 3.046 348 C HA 0.583 5.043 4.460 0.000 0.000 0.388 348 C C -0.873 174.141 174.990 0.040 0.000 1.041 348 C CA -0.781 58.230 59.018 -0.011 0.000 1.241 348 C CB -1.013 26.714 27.740 -0.023 0.000 1.638 348 C HN 0.725 nan 8.230 nan 0.000 0.539 349 I N 2.392 123.015 120.570 0.089 0.000 2.938 349 I HA 0.579 4.749 4.170 0.000 0.000 0.285 349 I C 0.840 177.069 176.117 0.187 0.000 1.182 349 I CA 0.733 62.111 61.300 0.129 0.000 1.388 349 I CB 0.278 38.378 38.000 0.167 0.000 1.390 349 I HN 1.201 nan 8.210 nan 0.000 0.600 350 A N 3.000 125.967 122.820 0.244 0.000 2.602 350 A HA 0.602 4.922 4.320 0.000 0.000 0.290 350 A C -0.612 177.154 177.584 0.303 0.000 1.114 350 A CA -0.416 51.779 52.037 0.263 0.000 0.683 350 A CB 1.138 20.256 19.000 0.197 0.000 1.281 350 A HN 0.791 nan 8.150 nan 0.000 0.416 351 D N -0.470 120.080 120.400 0.249 0.000 3.515 351 D HA -0.115 4.525 4.640 0.000 0.000 0.247 351 D C -0.259 176.029 176.300 -0.020 0.000 1.084 351 D CA 0.871 54.982 54.000 0.185 0.000 1.030 351 D CB -1.397 39.528 40.800 0.208 0.000 0.946 351 D HN 0.525 nan 8.370 nan 0.000 0.420 352 L N 1.767 122.961 121.223 -0.049 0.000 2.629 352 L HA 0.285 4.625 4.340 0.000 0.000 0.230 352 L C 2.586 179.352 176.870 -0.173 0.000 1.151 352 L CA 0.253 54.938 54.840 -0.259 0.000 0.924 352 L CB -0.252 41.613 42.059 -0.324 0.000 1.137 352 L HN 0.480 nan 8.230 nan 0.000 0.457 353 G N 1.110 109.874 108.800 -0.060 0.000 2.545 353 G HA2 -0.264 3.696 3.960 0.000 0.000 0.222 353 G HA3 -0.264 3.696 3.960 0.000 0.000 0.222 353 G C 1.456 176.277 174.900 -0.131 0.000 1.126 353 G CA 0.924 45.987 45.100 -0.061 0.000 0.754 353 G HN 0.393 nan 8.290 nan 0.000 0.583 354 L N 0.528 121.672 121.223 -0.130 0.000 2.554 354 L HA 0.407 4.747 4.340 0.000 0.000 0.225 354 L C 1.902 178.674 176.870 -0.163 0.000 1.104 354 L CA -0.157 54.610 54.840 -0.121 0.000 0.866 354 L CB -0.094 41.939 42.059 -0.043 0.000 1.047 354 L HN 0.247 nan 8.230 nan 0.000 0.468 355 A N 0.672 123.365 122.820 -0.212 0.000 2.632 355 A HA 0.191 4.512 4.320 0.000 0.000 0.229 355 A C -0.054 177.435 177.584 -0.158 0.000 1.047 355 A CA 0.450 52.367 52.037 -0.200 0.000 0.754 355 A CB -0.004 18.858 19.000 -0.231 0.000 0.969 355 A HN 0.035 nan 8.150 nan 0.000 0.509 356 V N 3.632 123.475 119.914 -0.118 0.000 2.577 356 V HA 0.412 4.532 4.120 0.000 0.000 0.303 356 V C 0.273 176.414 176.094 0.078 0.000 1.042 356 V CA -0.687 61.568 62.300 -0.076 0.000 0.872 356 V CB 1.577 33.268 31.823 -0.220 0.000 0.998 356 V HN 0.986 nan 8.190 nan 0.000 0.423 357 R N 1.587 122.097 120.500 0.017 0.000 2.528 357 R HA 0.620 4.960 4.340 0.000 0.000 0.271 357 R C -0.830 175.421 176.300 -0.081 0.000 1.056 357 R CA -0.747 55.340 56.100 -0.022 0.000 1.117 357 R CB 1.025 31.281 30.300 -0.072 0.000 1.085 357 R HN 0.861 nan 8.270 nan 0.000 0.530 358 H N 0.503 119.319 119.070 -0.424 0.000 3.108 358 H HA 0.182 4.739 4.556 0.000 0.000 0.329 358 H C -1.728 173.358 175.328 -0.404 0.000 0.978 358 H CA -0.829 54.833 56.048 -0.643 0.000 1.413 358 H CB 0.972 29.654 29.762 -1.801 0.000 1.670 358 H HN 0.477 nan 8.280 nan 0.000 0.512 359 D N 2.243 122.272 120.400 -0.619 0.000 2.225 359 D HA 0.164 4.804 4.640 0.000 0.000 0.248 359 D C 0.933 176.817 176.300 -0.694 0.000 1.096 359 D CA 0.360 54.048 54.000 -0.519 0.000 0.863 359 D CB 1.428 42.068 40.800 -0.266 0.000 1.156 359 D HN 0.547 nan 8.370 nan 0.000 0.450 360 S N 2.480 117.881 115.700 -0.499 0.000 2.439 360 S HA 0.002 4.472 4.470 0.000 0.000 0.224 360 S C 1.845 176.345 174.600 -0.166 0.000 1.029 360 S CA 0.368 58.373 58.200 -0.324 0.000 0.946 360 S CB -0.079 63.007 63.200 -0.191 0.000 0.797 360 S HN 0.437 nan 8.310 nan 0.000 0.504 361 A N 1.510 124.243 122.820 -0.145 0.000 2.239 361 A HA 0.248 4.568 4.320 0.000 0.000 0.209 361 A C 1.839 179.377 177.584 -0.077 0.000 1.171 361 A CA 1.231 53.214 52.037 -0.090 0.000 0.768 361 A CB -0.738 18.215 19.000 -0.079 0.000 0.790 361 A HN 0.824 nan 8.150 nan 0.000 0.478 362 T N -5.461 109.035 114.554 -0.096 0.000 3.259 362 T HA 0.230 4.580 4.350 0.000 0.000 0.287 362 T C -0.092 174.578 174.700 -0.050 0.000 0.874 362 T CA 0.579 62.640 62.100 -0.064 0.000 0.878 362 T CB -0.539 68.290 68.868 -0.065 0.000 1.223 362 T HN 0.327 nan 8.240 nan 0.000 0.630 363 D N 1.787 122.141 120.400 -0.077 0.000 4.028 363 D HA -0.080 4.560 4.640 0.000 0.000 0.233 363 D C -0.056 176.271 176.300 0.045 0.000 1.080 363 D CA 1.694 55.707 54.000 0.021 0.000 1.181 363 D CB -0.895 39.952 40.800 0.079 0.000 0.815 363 D HN 0.838 nan 8.370 nan 0.000 0.401 364 T N 1.046 115.634 114.554 0.057 0.000 2.711 364 T HA 0.683 5.033 4.350 0.000 0.000 0.302 364 T C 0.039 174.825 174.700 0.143 0.000 1.373 364 T CA -0.592 61.552 62.100 0.073 0.000 1.000 364 T CB 1.214 70.080 68.868 -0.003 0.000 1.483 364 T HN 0.802 nan 8.240 nan 0.000 0.499 365 I N -0.594 120.038 120.570 0.103 0.000 2.646 365 I HA 0.286 4.456 4.170 0.000 0.000 0.265 365 I C -0.905 175.251 176.117 0.065 0.000 1.350 365 I CA -0.969 60.404 61.300 0.121 0.000 0.990 365 I CB 0.948 39.103 38.000 0.258 0.000 1.352 365 I HN 0.684 nan 8.210 nan 0.000 0.509 366 D N 5.043 125.454 120.400 0.019 0.000 2.719 366 D HA 0.188 4.828 4.640 0.000 0.000 0.265 366 D C -0.226 176.070 176.300 -0.008 0.000 1.360 366 D CA 0.840 54.842 54.000 0.002 0.000 1.438 366 D CB 0.630 41.423 40.800 -0.012 0.000 1.158 366 D HN 0.625 nan 8.370 nan 0.000 0.537 371 H N 0.448 119.557 119.070 0.066 0.000 4.265 371 H HA 0.473 5.029 4.556 0.000 0.000 0.401 371 H C -0.400 174.975 175.328 0.079 0.000 1.309 371 H CA -0.589 55.500 56.048 0.068 0.000 0.947 371 H CB 0.302 30.100 29.762 0.060 0.000 0.953 371 H HN 0.172 nan 8.280 nan 0.000 0.744 372 R N 2.407 123.058 120.500 0.251 0.000 2.471 372 R HA 0.404 4.744 4.340 0.000 0.000 0.292 372 R C -0.521 175.871 176.300 0.153 0.000 1.192 372 R CA -0.239 55.956 56.100 0.159 0.000 1.257 372 R CB -0.337 30.036 30.300 0.122 0.000 1.130 372 R HN 0.332 nan 8.270 nan 0.000 0.558 373 V N 0.476 120.468 119.914 0.130 0.000 2.973 373 V HA 0.980 5.100 4.120 0.000 0.000 0.314 373 V C 0.402 176.576 176.094 0.133 0.000 1.066 373 V CA 0.312 62.690 62.300 0.130 0.000 1.021 373 V CB 1.330 33.205 31.823 0.088 0.000 1.076 373 V HN 0.843 nan 8.190 nan 0.000 0.462 374 G N 1.145 110.038 108.800 0.155 0.000 2.612 374 G HA2 0.003 3.963 3.960 0.000 0.000 0.686 374 G HA3 0.003 3.963 3.960 0.000 0.000 0.686 374 G C -0.391 174.601 174.900 0.153 0.000 1.274 374 G CA -0.413 44.782 45.100 0.159 0.000 0.849 374 G HN 1.328 nan 8.290 nan 0.000 0.595 375 T N 1.893 116.537 114.554 0.150 0.000 2.817 375 T HA 0.298 4.648 4.350 0.000 0.000 0.295 375 T C 1.821 176.634 174.700 0.188 0.000 0.958 375 T CA 0.598 62.788 62.100 0.150 0.000 1.157 375 T CB 1.122 70.070 68.868 0.134 0.000 0.898 375 T HN 0.698 nan 8.240 nan 0.000 0.536 376 K N 2.910 123.400 120.400 0.150 0.000 2.001 376 K HA -0.235 4.085 4.320 0.000 0.000 0.223 376 K C 2.287 178.995 176.600 0.180 0.000 1.055 376 K CA 1.834 58.204 56.287 0.138 0.000 0.965 376 K CB -0.265 32.295 32.500 0.100 0.000 0.730 376 K HN 0.529 nan 8.250 nan 0.000 0.449 377 R N -0.350 120.267 120.500 0.195 0.000 2.162 377 R HA -0.250 4.090 4.340 0.000 0.000 0.245 377 R C 1.868 178.279 176.300 0.184 0.000 1.129 377 R CA 2.225 58.437 56.100 0.186 0.000 0.940 377 R CB -0.637 29.757 30.300 0.157 0.000 0.875 377 R HN 0.326 nan 8.270 nan 0.000 0.437 378 Y N 0.406 120.796 120.300 0.150 0.000 2.619 378 Y HA 0.101 4.651 4.550 0.000 0.000 0.308 378 Y C 0.540 176.628 175.900 0.314 0.000 1.192 378 Y CA 0.150 58.370 58.100 0.201 0.000 1.319 378 Y CB -0.211 38.337 38.460 0.146 0.000 1.030 378 Y HN 0.100 nan 8.280 nan 0.000 0.517 379 M N 0.313 120.109 119.600 0.327 0.000 2.228 379 M HA 0.277 4.757 4.480 0.000 0.000 0.351 379 M C 0.634 176.895 176.300 -0.065 0.000 1.233 379 M CA -0.127 55.272 55.300 0.165 0.000 1.129 379 M CB 0.591 33.251 32.600 0.101 0.000 1.604 379 M HN 0.170 nan 8.290 nan 0.000 0.457 380 A N 4.657 127.236 122.820 -0.402 0.000 2.287 380 A HA 0.456 4.776 4.320 0.000 0.000 0.273 380 A C -1.936 175.351 177.584 -0.494 0.000 1.091 380 A CA -1.505 49.848 52.037 -1.140 0.000 0.817 380 A CB -0.129 18.343 19.000 -0.881 0.000 1.069 380 A HN 0.595 nan 8.150 nan 0.000 0.492 381 P HA -0.191 nan 4.420 nan 0.000 0.214 381 P C 0.713 177.943 177.300 -0.116 0.000 1.163 381 P CA 1.912 64.906 63.100 -0.176 0.000 0.889 381 P CB 0.025 31.664 31.700 -0.102 0.000 0.790 382 E N -0.973 119.161 120.200 -0.109 0.000 2.273 382 E HA -0.121 4.229 4.350 0.000 0.000 0.198 382 E C 1.705 178.274 176.600 -0.052 0.000 1.002 382 E CA 0.955 57.314 56.400 -0.068 0.000 0.828 382 E CB -1.003 28.659 29.700 -0.064 0.000 0.747 382 E HN 0.169 nan 8.360 nan 0.000 0.491 383 V N 0.089 119.967 119.914 -0.059 0.000 2.672 383 V HA -0.028 4.092 4.120 0.000 0.000 0.242 383 V C 2.096 178.183 176.094 -0.012 0.000 1.059 383 V CA 0.479 62.770 62.300 -0.015 0.000 1.081 383 V CB -0.355 31.474 31.823 0.009 0.000 0.752 383 V HN 0.193 nan 8.190 nan 0.000 0.472 384 L N 1.478 122.679 121.223 -0.038 0.000 1.990 384 L HA -0.232 4.108 4.340 0.000 0.000 0.213 384 L C 2.049 178.906 176.870 -0.022 0.000 1.072 384 L CA 2.432 57.256 54.840 -0.027 0.000 0.755 384 L CB -0.616 41.414 42.059 -0.049 0.000 0.889 384 L HN 0.628 nan 8.230 nan 0.000 0.432 385 D N -2.038 118.343 120.400 -0.031 0.000 2.319 385 D HA -0.065 4.575 4.640 0.000 0.000 0.230 385 D C 0.135 176.426 176.300 -0.015 0.000 1.094 385 D CA -0.148 53.837 54.000 -0.025 0.000 0.856 385 D CB -0.343 40.438 40.800 -0.031 0.000 0.915 385 D HN 0.165 nan 8.370 nan 0.000 0.517 386 D N 0.383 120.779 120.400 -0.007 0.000 4.075 386 D HA -0.222 4.418 4.640 0.000 0.000 0.228 386 D C 0.045 176.341 176.300 -0.005 0.000 1.057 386 D CA 1.276 55.277 54.000 0.003 0.000 1.199 386 D CB -0.770 40.037 40.800 0.011 0.000 0.777 386 D HN 0.392 nan 8.370 nan 0.000 0.388 387 S N 2.246 117.939 115.700 -0.012 0.000 2.423 387 S HA 0.041 4.511 4.470 0.000 0.000 0.243 387 S C 0.777 175.361 174.600 -0.027 0.000 0.939 387 S CA -0.303 57.887 58.200 -0.017 0.000 1.552 387 S CB -0.498 62.690 63.200 -0.020 0.000 1.245 387 S HN 0.508 nan 8.310 nan 0.000 0.635 388 I N 3.687 124.236 120.570 -0.034 0.000 2.752 388 I HA 0.125 4.295 4.170 0.000 0.000 0.289 388 I C -0.071 175.996 176.117 -0.083 0.000 1.197 388 I CA 0.174 61.435 61.300 -0.065 0.000 1.432 388 I CB 0.457 38.419 38.000 -0.063 0.000 1.359 388 I HN 0.296 nan 8.210 nan 0.000 0.571 389 N N 8.211 126.845 118.700 -0.110 0.000 2.439 389 N HA 0.125 4.865 4.740 0.000 0.000 0.243 389 N C 0.298 175.671 175.510 -0.228 0.000 1.088 389 N CA -0.174 52.810 53.050 -0.110 0.000 0.940 389 N CB 0.947 39.415 38.487 -0.032 0.000 1.180 389 N HN 0.694 nan 8.380 nan 0.000 0.505 390 M N 2.248 121.737 119.600 -0.185 0.000 2.659 390 M HA -0.024 4.456 4.480 0.000 0.000 0.243 390 M C 1.703 177.925 176.300 -0.130 0.000 1.111 390 M CA 0.541 55.710 55.300 -0.218 0.000 1.070 390 M CB 0.228 32.861 32.600 0.055 0.000 1.525 390 M HN 0.404 nan 8.290 nan 0.000 0.517 391 K N -0.378 119.926 120.400 -0.160 0.000 2.211 391 K HA 0.005 4.325 4.320 0.000 0.000 0.201 391 K C 0.248 176.719 176.600 -0.215 0.000 1.052 391 K CA 0.517 56.702 56.287 -0.169 0.000 0.973 391 K CB 0.509 32.862 32.500 -0.246 0.000 0.766 391 K HN 0.226 nan 8.250 nan 0.000 0.466 392 H N -0.044 118.947 119.070 -0.132 0.000 2.562 392 H HA -0.008 4.548 4.556 0.000 0.000 0.314 392 H C 0.453 175.658 175.328 -0.205 0.000 1.079 392 H CA -0.286 55.686 56.048 -0.127 0.000 1.349 392 H CB 1.172 30.858 29.762 -0.125 0.000 1.432 392 H HN 0.061 nan 8.280 nan 0.000 0.479 393 F N 3.305 123.141 119.950 -0.190 0.000 2.031 393 F HA -0.203 4.324 4.527 0.000 0.000 0.295 393 F C 2.134 177.826 175.800 -0.180 0.000 1.133 393 F CA 1.408 59.263 58.000 -0.241 0.000 1.188 393 F CB 0.140 38.785 39.000 -0.592 0.000 0.974 393 F HN 0.519 nan 8.300 nan 0.000 0.473 394 E N 0.033 120.153 120.200 -0.133 0.000 2.233 394 E HA -0.343 4.007 4.350 0.000 0.000 0.210 394 E C 2.379 178.817 176.600 -0.271 0.000 1.046 394 E CA 1.513 57.800 56.400 -0.188 0.000 0.844 394 E CB -1.045 28.604 29.700 -0.085 0.000 0.741 394 E HN 0.438 nan 8.360 nan 0.000 0.465 395 S N -0.542 114.972 115.700 -0.310 0.000 2.372 395 S HA -0.192 4.278 4.470 0.000 0.000 0.227 395 S C 1.880 176.276 174.600 -0.340 0.000 1.044 395 S CA 1.475 59.471 58.200 -0.340 0.000 1.050 395 S CB -0.386 62.537 63.200 -0.462 0.000 0.901 395 S HN 0.313 nan 8.310 nan 0.000 0.447 396 F N 1.332 121.081 119.950 -0.336 0.000 2.102 396 F HA -0.047 4.480 4.527 0.000 0.000 0.298 396 F C 2.564 178.142 175.800 -0.370 0.000 1.105 396 F CA 1.248 59.030 58.000 -0.363 0.000 1.239 396 F CB -0.277 38.400 39.000 -0.538 0.000 0.991 396 F HN 0.145 nan 8.300 nan 0.000 0.474 397 K N 0.226 120.392 120.400 -0.390 0.000 2.074 397 K HA -0.195 4.125 4.320 0.000 0.000 0.209 397 K C 2.119 178.705 176.600 -0.023 0.000 1.048 397 K CA 1.276 57.311 56.287 -0.421 0.000 0.926 397 K CB -0.259 31.996 32.500 -0.408 0.000 0.713 397 K HN 0.185 nan 8.250 nan 0.000 0.444 398 R N 0.503 120.979 120.500 -0.040 0.000 2.083 398 R HA -0.115 4.225 4.340 0.000 0.000 0.237 398 R C 2.403 178.762 176.300 0.099 0.000 1.137 398 R CA 1.521 57.643 56.100 0.036 0.000 0.951 398 R CB -0.842 29.456 30.300 -0.004 0.000 0.851 398 R HN 0.248 nan 8.270 nan 0.000 0.434 399 A N 1.838 124.704 122.820 0.077 0.000 1.978 399 A HA -0.188 4.132 4.320 0.000 0.000 0.220 399 A C 1.727 179.441 177.584 0.216 0.000 1.170 399 A CA 1.761 53.874 52.037 0.127 0.000 0.636 399 A CB -0.337 18.726 19.000 0.106 0.000 0.810 399 A HN 0.213 nan 8.150 nan 0.000 0.448 400 D N 0.236 120.756 120.400 0.200 0.000 2.084 400 D HA -0.140 4.500 4.640 0.000 0.000 0.194 400 D C 1.975 178.388 176.300 0.187 0.000 0.990 400 D CA 1.175 55.314 54.000 0.233 0.000 0.826 400 D CB -0.337 40.691 40.800 0.380 0.000 0.971 400 D HN 0.317 nan 8.370 nan 0.000 0.453 401 I N 0.867 121.541 120.570 0.173 0.000 2.151 401 I HA -0.304 3.866 4.170 0.000 0.000 0.243 401 I C 2.472 178.633 176.117 0.073 0.000 1.080 401 I CA 1.130 62.468 61.300 0.063 0.000 1.339 401 I CB -1.388 36.646 38.000 0.056 0.000 1.039 401 I HN 0.109 nan 8.210 nan 0.000 0.409 402 Y N 2.104 122.446 120.300 0.070 0.000 2.114 402 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 402 Y C 2.568 178.596 175.900 0.212 0.000 1.165 402 Y CA 2.185 60.383 58.100 0.164 0.000 1.148 402 Y CB -0.505 38.062 38.460 0.178 0.000 0.972 402 Y HN 0.115 nan 8.280 nan 0.000 0.504 403 A N 0.988 124.011 122.820 0.340 0.000 1.858 403 A HA -0.250 4.070 4.320 0.000 0.000 0.216 403 A C 2.521 180.182 177.584 0.128 0.000 1.190 403 A CA 1.933 54.132 52.037 0.270 0.000 0.617 403 A CB -1.094 18.109 19.000 0.338 0.000 0.827 403 A HN 0.685 nan 8.150 nan 0.000 0.443 404 M N -0.044 119.560 119.600 0.008 0.000 2.260 404 M HA -0.166 4.314 4.480 0.000 0.000 0.261 404 M C 1.881 177.976 176.300 -0.340 0.000 1.066 404 M CA 1.800 56.997 55.300 -0.172 0.000 1.082 404 M CB -0.370 32.041 32.600 -0.316 0.000 1.388 404 M HN 0.449 nan 8.290 nan 0.000 0.419 405 G N 0.476 109.133 108.800 -0.238 0.000 2.404 405 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 405 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 405 G C 1.361 176.461 174.900 0.333 0.000 1.174 405 G CA 0.594 45.562 45.100 -0.219 0.000 0.780 405 G HN 0.467 nan 8.290 nan 0.000 0.537 406 L N 0.443 121.898 121.223 0.386 0.000 2.079 406 L HA -0.117 4.223 4.340 0.000 0.000 0.210 406 L C 2.984 180.116 176.870 0.437 0.000 1.081 406 L CA 0.503 55.494 54.840 0.251 0.000 0.752 406 L CB -0.476 41.434 42.059 -0.249 0.000 0.896 406 L HN 0.099 nan 8.230 nan 0.000 0.433 407 V N -0.653 119.513 119.914 0.420 0.000 2.295 407 V HA -0.295 3.825 4.120 0.000 0.000 0.246 407 V C 2.232 178.671 176.094 0.577 0.000 1.049 407 V CA 1.855 64.448 62.300 0.488 0.000 1.024 407 V CB -0.665 31.378 31.823 0.367 0.000 0.648 407 V HN 0.307 nan 8.190 nan 0.000 0.447 408 F N -1.330 118.772 119.950 0.253 0.000 2.161 408 F HA -0.264 4.263 4.527 0.000 0.000 0.300 408 F C 2.322 178.308 175.800 0.309 0.000 1.089 408 F CA 1.601 59.715 58.000 0.190 0.000 1.282 408 F CB -0.315 38.730 39.000 0.076 0.000 1.010 408 F HN 0.320 nan 8.300 nan 0.000 0.485 409 W N 1.998 123.588 121.300 0.484 0.000 2.332 409 W HA -0.231 4.429 4.660 0.000 0.000 0.321 409 W C 2.220 178.970 176.519 0.385 0.000 1.219 409 W CA 2.055 59.698 57.345 0.497 0.000 1.277 409 W CB -0.633 29.101 29.460 0.457 0.000 1.161 409 W HN 0.010 nan 8.180 nan 0.000 0.476 410 E N -0.055 120.385 120.200 0.401 0.000 2.130 410 E HA -0.278 4.072 4.350 0.000 0.000 0.196 410 E C 2.069 178.751 176.600 0.137 0.000 0.998 410 E CA 2.071 58.579 56.400 0.180 0.000 0.806 410 E CB -0.497 29.492 29.700 0.482 0.000 0.738 410 E HN 0.414 nan 8.360 nan 0.000 0.459 411 I N 0.876 121.555 120.570 0.182 0.000 2.094 411 I HA -0.255 3.915 4.170 0.000 0.000 0.234 411 I C 2.610 178.735 176.117 0.014 0.000 1.063 411 I CA 1.094 62.447 61.300 0.088 0.000 1.328 411 I CB -0.497 37.523 38.000 0.034 0.000 1.058 411 I HN 0.072 nan 8.210 nan 0.000 0.400 412 A N 0.614 123.428 122.820 -0.010 0.000 1.972 412 A HA -0.228 4.092 4.320 0.000 0.000 0.219 412 A C 2.396 180.064 177.584 0.139 0.000 1.169 412 A CA 1.428 53.412 52.037 -0.088 0.000 0.635 412 A CB -0.760 18.007 19.000 -0.389 0.000 0.810 412 A HN 0.374 nan 8.150 nan 0.000 0.446 413 R N -1.199 119.421 120.500 0.200 0.000 2.355 413 R HA -0.059 4.281 4.340 0.000 0.000 0.219 413 R C 1.058 177.370 176.300 0.020 0.000 1.107 413 R CA 0.743 56.875 56.100 0.053 0.000 1.021 413 R CB -0.047 29.880 30.300 -0.623 0.000 0.852 413 R HN 0.198 nan 8.270 nan 0.000 0.475 414 R N -0.672 119.854 120.500 0.043 0.000 2.535 414 R HA 0.104 4.444 4.340 0.000 0.000 0.323 414 R C -0.156 176.159 176.300 0.025 0.000 0.979 414 R CA -0.156 55.975 56.100 0.052 0.000 1.120 414 R CB -0.430 29.897 30.300 0.044 0.000 1.306 414 R HN 0.127 nan 8.270 nan 0.000 0.540 415 C N 0.497 119.807 119.300 0.016 0.000 2.649 415 C HA 0.371 4.831 4.460 0.000 0.000 0.377 415 C C 0.955 175.950 174.990 0.007 0.000 1.321 415 C CA 0.178 59.174 59.018 -0.036 0.000 2.368 415 C CB 0.673 28.355 27.740 -0.097 0.000 2.597 415 C HN 0.411 nan 8.230 nan 0.000 0.678 416 S N 3.345 119.023 115.700 -0.037 0.000 2.389 416 S HA 0.424 4.894 4.470 0.000 0.000 0.201 416 S C -0.482 174.106 174.600 -0.020 0.000 1.422 416 S CA -0.649 57.539 58.200 -0.020 0.000 1.216 416 S CB -0.243 62.878 63.200 -0.131 0.000 1.130 416 S HN 0.631 nan 8.310 nan 0.000 0.465 417 I N 1.792 122.365 120.570 0.005 0.000 2.241 417 I HA 0.653 4.823 4.170 0.000 0.000 0.294 417 I C 0.901 177.026 176.117 0.013 0.000 1.145 417 I CA -0.353 60.943 61.300 -0.007 0.000 1.261 417 I CB -0.316 37.674 38.000 -0.016 0.000 1.475 417 I HN 0.714 nan 8.210 nan 0.000 0.533 418 G N 3.715 112.519 108.800 0.006 0.000 2.370 418 G HA2 0.023 3.983 3.960 0.000 0.000 0.268 418 G HA3 0.023 3.983 3.960 0.000 0.000 0.268 418 G C 0.854 175.776 174.900 0.035 0.000 1.122 418 G CA -0.036 45.073 45.100 0.014 0.000 0.963 418 G HN 1.710 nan 8.290 nan 0.000 0.500 419 G N -0.916 107.908 108.800 0.040 0.000 2.257 419 G HA2 -0.228 3.732 3.960 0.000 0.000 0.267 419 G HA3 -0.228 3.732 3.960 0.000 0.000 0.267 419 G C 0.853 175.871 174.900 0.197 0.000 0.984 419 G CA 1.050 46.201 45.100 0.085 0.000 0.626 419 G HN 2.385 nan 8.290 nan 0.000 0.540 420 I N -0.112 120.549 120.570 0.151 0.000 2.395 420 I HA 0.764 4.934 4.170 0.000 0.000 0.289 420 I C 0.170 176.432 176.117 0.241 0.000 1.023 420 I CA -0.430 60.959 61.300 0.149 0.000 1.350 420 I CB 0.994 39.045 38.000 0.086 0.000 1.409 420 I HN 0.491 nan 8.210 nan 0.000 0.507 421 H N 2.829 121.911 119.070 0.020 0.000 3.020 421 H HA 0.427 4.983 4.556 0.000 0.000 0.303 421 H C -1.966 173.363 175.328 0.002 0.000 1.332 421 H CA -0.965 55.096 56.048 0.021 0.000 1.282 421 H CB 0.732 30.492 29.762 -0.003 0.000 1.928 421 H HN 0.750 nan 8.280 nan 0.000 0.519 422 E N 1.207 121.373 120.200 -0.056 0.000 2.222 422 E HA 0.181 4.531 4.350 0.000 0.000 0.272 422 E C -0.579 175.957 176.600 -0.106 0.000 0.982 422 E CA -1.030 55.281 56.400 -0.148 0.000 0.842 422 E CB 1.539 31.167 29.700 -0.120 0.000 1.144 422 E HN 0.405 nan 8.360 nan 0.000 0.397 423 D N 1.308 121.622 120.400 -0.143 0.000 2.472 423 D HA -0.081 4.559 4.640 0.000 0.000 0.237 423 D C -0.304 175.917 176.300 -0.131 0.000 1.141 423 D CA 0.557 54.500 54.000 -0.094 0.000 0.875 423 D CB 0.346 41.073 40.800 -0.122 0.000 1.192 423 D HN 0.350 nan 8.370 nan 0.000 0.450 424 Y N 2.139 122.356 120.300 -0.139 0.000 2.712 424 Y HA -0.001 4.549 4.550 0.000 0.000 0.333 424 Y C -0.172 175.617 175.900 -0.183 0.000 1.225 424 Y CA 0.664 58.669 58.100 -0.158 0.000 1.499 424 Y CB 0.404 38.780 38.460 -0.140 0.000 1.288 424 Y HN 0.157 nan 8.280 nan 0.000 0.575 425 Q N 5.405 124.448 119.800 -1.261 0.000 2.377 425 Q HA 0.406 4.746 4.340 0.000 0.000 0.279 425 Q C -1.330 174.344 176.000 -0.543 0.000 1.049 425 Q CA -0.878 54.392 55.803 -0.888 0.000 0.825 425 Q CB 2.403 30.617 28.738 -0.874 0.000 1.401 425 Q HN 0.845 nan 8.270 nan 0.000 0.404 426 L N 2.364 123.528 121.223 -0.097 0.000 2.395 426 L HA 0.393 4.733 4.340 0.000 0.000 0.269 426 L C -2.053 174.969 176.870 0.255 0.000 1.133 426 L CA -1.737 53.220 54.840 0.194 0.000 0.812 426 L CB 0.432 42.630 42.059 0.233 0.000 1.125 426 L HN 0.244 nan 8.230 nan 0.000 0.452 427 P HA -0.086 nan 4.420 nan 0.000 0.264 427 P C -0.903 176.079 177.300 -0.529 0.000 1.183 427 P CA 0.394 63.053 63.100 -0.735 0.000 0.763 427 P CB -0.003 31.067 31.700 -1.050 0.000 0.807 428 Y N -0.332 119.658 120.300 -0.516 0.000 3.389 428 Y HA -0.316 4.234 4.550 0.000 0.000 0.213 428 Y C 1.201 176.975 175.900 -0.210 0.000 1.272 428 Y CA -0.315 57.558 58.100 -0.379 0.000 1.444 428 Y CB -2.617 35.660 38.460 -0.306 0.000 1.445 428 Y HN 0.513 nan 8.280 nan 0.000 0.583 429 Y N -0.093 120.193 120.300 -0.023 0.000 2.243 429 Y HA -0.043 4.507 4.550 0.000 0.000 0.293 429 Y C 1.686 177.594 175.900 0.015 0.000 1.124 429 Y CA 1.336 59.448 58.100 0.021 0.000 1.159 429 Y CB -0.561 37.928 38.460 0.049 0.000 1.008 429 Y HN 0.247 nan 8.280 nan 0.000 0.527 430 D N 0.197 120.052 120.400 -0.909 0.000 2.347 430 D HA -0.051 4.589 4.640 0.000 0.000 0.215 430 D C 1.374 177.504 176.300 -0.283 0.000 0.976 430 D CA 0.978 54.637 54.000 -0.569 0.000 0.884 430 D CB -0.291 40.027 40.800 -0.803 0.000 0.915 430 D HN 0.500 nan 8.370 nan 0.000 0.526 431 L N -0.367 120.707 121.223 -0.248 0.000 2.416 431 L HA 0.231 4.571 4.340 0.000 0.000 0.188 431 L C 0.996 177.794 176.870 -0.119 0.000 1.145 431 L CA -0.135 54.596 54.840 -0.182 0.000 0.826 431 L CB -0.284 41.639 42.059 -0.228 0.000 1.064 431 L HN 0.020 nan 8.230 nan 0.000 0.490 432 V N 0.909 120.767 119.914 -0.093 0.000 2.644 432 V HA 0.302 4.422 4.120 0.000 0.000 0.295 432 V C -1.935 174.158 176.094 -0.002 0.000 1.053 432 V CA -1.832 60.437 62.300 -0.052 0.000 0.987 432 V CB 1.383 33.177 31.823 -0.049 0.000 1.006 432 V HN -0.012 nan 8.190 nan 0.000 0.472 433 P HA 0.040 nan 4.420 nan 0.000 0.273 433 P C -0.695 176.636 177.300 0.052 0.000 1.252 433 P CA 0.092 63.208 63.100 0.028 0.000 0.809 433 P CB 0.254 31.965 31.700 0.017 0.000 1.017 434 S N 1.124 116.861 115.700 0.061 0.000 2.510 434 S HA 0.174 4.644 4.470 0.000 0.000 0.279 434 S C -0.029 174.610 174.600 0.064 0.000 1.284 434 S CA 0.171 58.417 58.200 0.077 0.000 1.059 434 S CB -0.943 62.303 63.200 0.077 0.000 0.901 434 S HN 0.671 nan 8.310 nan 0.000 0.491 435 D N 3.607 124.051 120.400 0.074 0.000 3.026 435 D HA -0.089 4.551 4.640 0.000 0.000 0.248 435 D C -2.230 174.101 176.300 0.052 0.000 1.100 435 D CA -0.131 53.906 54.000 0.062 0.000 0.855 435 D CB -0.842 39.987 40.800 0.049 0.000 1.011 435 D HN 0.410 nan 8.370 nan 0.000 0.423 436 P HA 0.156 nan 4.420 nan 0.000 0.277 436 P C -0.328 176.993 177.300 0.035 0.000 1.269 436 P CA -0.226 62.900 63.100 0.042 0.000 0.840 436 P CB 0.440 32.173 31.700 0.054 0.000 1.156 437 S N -2.071 113.642 115.700 0.021 0.000 2.632 437 S HA 0.288 4.758 4.470 0.000 0.000 0.289 437 S C 0.823 175.431 174.600 0.014 0.000 1.115 437 S CA -0.803 57.408 58.200 0.017 0.000 0.889 437 S CB 0.947 64.150 63.200 0.006 0.000 1.116 437 S HN 0.052 nan 8.310 nan 0.000 0.486 438 V N 2.546 122.470 119.914 0.017 0.000 2.626 438 V HA -0.039 4.081 4.120 0.000 0.000 0.252 438 V C 2.346 178.437 176.094 -0.005 0.000 1.067 438 V CA 2.139 64.448 62.300 0.014 0.000 1.081 438 V CB -0.841 30.995 31.823 0.021 0.000 0.686 438 V HN 0.935 nan 8.190 nan 0.000 0.468 439 E N 0.550 120.744 120.200 -0.010 0.000 2.102 439 E HA -0.154 4.196 4.350 0.000 0.000 0.190 439 E C 2.062 178.640 176.600 -0.036 0.000 0.971 439 E CA 0.687 57.074 56.400 -0.021 0.000 0.821 439 E CB 0.019 29.709 29.700 -0.017 0.000 0.777 439 E HN 0.690 nan 8.360 nan 0.000 0.460 440 E N -0.263 119.917 120.200 -0.033 0.000 2.409 440 E HA -0.131 4.219 4.350 0.000 0.000 0.198 440 E C 1.717 178.269 176.600 -0.079 0.000 1.024 440 E CA 0.561 56.931 56.400 -0.050 0.000 0.861 440 E CB 0.167 29.846 29.700 -0.035 0.000 0.788 440 E HN 0.314 nan 8.360 nan 0.000 0.521 441 M N -0.618 118.941 119.600 -0.069 0.000 2.556 441 M HA 0.051 4.531 4.480 0.000 0.000 0.264 441 M C 2.134 178.364 176.300 -0.117 0.000 1.163 441 M CA 0.702 55.941 55.300 -0.102 0.000 1.186 441 M CB -0.485 32.092 32.600 -0.038 0.000 1.321 441 M HN -0.013 nan 8.290 nan 0.000 0.485 442 R N 1.033 121.487 120.500 -0.076 0.000 2.159 442 R HA -0.178 4.162 4.340 0.000 0.000 0.237 442 R C 2.150 178.397 176.300 -0.089 0.000 1.131 442 R CA 1.508 57.565 56.100 -0.072 0.000 0.982 442 R CB 0.032 30.303 30.300 -0.048 0.000 0.868 442 R HN 0.279 nan 8.270 nan 0.000 0.453 443 K N -0.041 120.301 120.400 -0.098 0.000 1.974 443 K HA -0.075 4.245 4.320 0.000 0.000 0.211 443 K C 1.863 178.376 176.600 -0.145 0.000 1.039 443 K CA 1.555 57.780 56.287 -0.103 0.000 0.947 443 K CB -0.164 32.280 32.500 -0.093 0.000 0.735 443 K HN 0.044 nan 8.250 nan 0.000 0.441 444 V N 1.250 121.046 119.914 -0.197 0.000 2.453 444 V HA -0.229 3.891 4.120 0.000 0.000 0.252 444 V C 2.275 178.164 176.094 -0.341 0.000 1.068 444 V CA 1.535 63.663 62.300 -0.287 0.000 1.070 444 V CB -0.217 31.369 31.823 -0.396 0.000 0.664 444 V HN 0.229 nan 8.190 nan 0.000 0.461 445 V N -1.644 118.086 119.914 -0.307 0.000 2.502 445 V HA -0.099 4.021 4.120 0.000 0.000 0.234 445 V C 2.414 178.434 176.094 -0.123 0.000 1.072 445 V CA 1.516 63.668 62.300 -0.246 0.000 1.094 445 V CB -0.266 31.438 31.823 -0.199 0.000 0.761 445 V HN 0.565 nan 8.190 nan 0.000 0.489 446 C N 0.510 119.751 119.300 -0.098 0.000 2.504 446 C HA -0.159 4.301 4.460 0.000 0.000 0.285 446 C C 2.522 177.477 174.990 -0.057 0.000 1.225 446 C CA 1.158 60.138 59.018 -0.063 0.000 1.755 446 C CB -1.162 26.543 27.740 -0.058 0.000 2.065 446 C HN 0.639 nan 8.230 nan 0.000 0.452 447 E N 0.762 120.923 120.200 -0.064 0.000 1.964 447 E HA -0.257 4.093 4.350 0.000 0.000 0.209 447 E C 2.048 178.611 176.600 -0.061 0.000 0.988 447 E CA 1.404 57.770 56.400 -0.057 0.000 0.875 447 E CB -0.491 29.174 29.700 -0.059 0.000 0.813 447 E HN 0.610 nan 8.360 nan 0.000 0.533 448 Q N 0.876 120.629 119.800 -0.078 0.000 2.534 448 Q HA -0.205 4.135 4.340 0.000 0.000 0.218 448 Q C 0.115 176.067 176.000 -0.080 0.000 0.989 448 Q CA 0.674 56.428 55.803 -0.082 0.000 0.903 448 Q CB -0.500 28.173 28.738 -0.108 0.000 0.942 448 Q HN 0.206 nan 8.270 nan 0.000 0.501 449 K N 0.773 121.128 120.400 -0.074 0.000 3.777 449 K HA -0.204 4.116 4.320 0.000 0.000 0.276 449 K C -1.346 175.217 176.600 -0.061 0.000 0.877 449 K CA 0.089 56.347 56.287 -0.048 0.000 0.724 449 K CB -1.202 31.293 32.500 -0.010 0.000 1.589 449 K HN 0.231 nan 8.250 nan 0.000 0.444 450 L N 1.808 122.952 121.223 -0.131 0.000 2.325 450 L HA 0.570 4.910 4.340 0.000 0.000 0.278 450 L C 0.275 177.048 176.870 -0.162 0.000 1.023 450 L CA -1.083 53.662 54.840 -0.158 0.000 0.811 450 L CB 1.661 43.583 42.059 -0.228 0.000 1.249 450 L HN 0.190 nan 8.230 nan 0.000 0.431 451 R N 1.680 122.102 120.500 -0.130 0.000 2.837 451 R HA 0.528 4.868 4.340 0.000 0.000 0.271 451 R C -2.590 173.476 176.300 -0.389 0.000 0.993 451 R CA -2.290 53.663 56.100 -0.245 0.000 0.931 451 R CB 1.009 31.162 30.300 -0.246 0.000 1.206 451 R HN 0.206 nan 8.270 nan 0.000 0.474 452 P HA -0.047 nan 4.420 nan 0.000 0.260 452 P C -0.754 176.298 177.300 -0.413 0.000 1.172 452 P CA 0.164 62.650 63.100 -1.024 0.000 0.760 452 P CB 0.279 30.667 31.700 -2.186 0.000 0.773 453 N N 3.729 122.317 118.700 -0.187 0.000 2.423 453 N HA -0.006 4.735 4.740 0.000 0.000 0.275 453 N C -0.310 175.233 175.510 0.054 0.000 1.283 453 N CA 0.215 53.250 53.050 -0.026 0.000 0.932 453 N CB -0.414 38.057 38.487 -0.028 0.000 1.185 453 N HN 0.295 nan 8.380 nan 0.000 0.483 454 I N 5.538 126.132 120.570 0.041 0.000 2.471 454 I HA 0.110 4.280 4.170 0.000 0.000 0.294 454 I C -1.658 174.300 176.117 -0.266 0.000 1.123 454 I CA -1.707 59.538 61.300 -0.091 0.000 1.336 454 I CB 0.135 38.253 38.000 0.196 0.000 1.430 454 I HN 0.400 nan 8.210 nan 0.000 0.533 455 P HA -0.123 nan 4.420 nan 0.000 0.263 455 P C 0.436 177.660 177.300 -0.127 0.000 1.162 455 P CA 0.510 63.326 63.100 -0.473 0.000 0.758 455 P CB 0.511 31.671 31.700 -0.900 0.000 0.773 456 N N 4.099 122.781 118.700 -0.029 0.000 2.006 456 N HA -0.211 4.529 4.740 0.000 0.000 0.196 456 N C 1.335 176.915 175.510 0.118 0.000 1.057 456 N CA 1.638 54.720 53.050 0.052 0.000 0.853 456 N CB -0.291 38.216 38.487 0.034 0.000 1.051 456 N HN 0.326 nan 8.380 nan 0.000 0.423 457 R N -1.295 119.269 120.500 0.106 0.000 2.447 457 R HA -0.110 4.230 4.340 0.000 0.000 0.215 457 R C 0.779 177.231 176.300 0.253 0.000 1.130 457 R CA 0.638 56.823 56.100 0.141 0.000 1.075 457 R CB -0.864 29.499 30.300 0.106 0.000 0.824 457 R HN 0.397 nan 8.270 nan 0.000 0.484 458 W N 1.735 123.056 121.300 0.035 0.000 2.961 458 W HA 0.025 4.685 4.660 0.000 0.000 0.240 458 W C 0.555 177.089 176.519 0.026 0.000 1.305 458 W CA 0.303 57.668 57.345 0.032 0.000 1.465 458 W CB 0.142 29.633 29.460 0.053 0.000 1.135 458 W HN 0.146 nan 8.180 nan 0.000 0.688 459 Q N -0.830 119.095 119.800 0.208 0.000 2.296 459 Q HA 0.144 4.485 4.340 0.000 0.000 0.273 459 Q C 1.430 177.466 176.000 0.060 0.000 0.900 459 Q CA 0.167 56.036 55.803 0.110 0.000 0.993 459 Q CB 0.033 28.833 28.738 0.103 0.000 1.132 459 Q HN 0.095 nan 8.270 nan 0.000 0.439 460 S N -0.328 115.399 115.700 0.046 0.000 2.339 460 S HA -0.009 4.461 4.470 0.000 0.000 0.213 460 S C 0.930 175.523 174.600 -0.010 0.000 1.033 460 S CA 0.008 58.221 58.200 0.021 0.000 0.950 460 S CB 0.121 63.336 63.200 0.025 0.000 0.893 460 S HN 0.583 nan 8.310 nan 0.000 0.492 461 C N 2.504 121.778 119.300 -0.043 0.000 2.466 461 C HA 0.391 4.851 4.460 0.000 0.000 0.379 461 C C 1.969 176.919 174.990 -0.067 0.000 1.251 461 C CA -0.445 58.537 59.018 -0.061 0.000 2.263 461 C CB 1.003 28.689 27.740 -0.090 0.000 2.511 461 C HN 0.653 nan 8.230 nan 0.000 0.573 462 E N 2.617 122.784 120.200 -0.055 0.000 2.058 462 E HA -0.098 4.252 4.350 0.000 0.000 0.194 462 E C 1.962 178.518 176.600 -0.074 0.000 0.997 462 E CA 2.345 58.715 56.400 -0.050 0.000 0.801 462 E CB -0.200 29.476 29.700 -0.039 0.000 0.746 462 E HN 0.807 nan 8.360 nan 0.000 0.450 463 A N 1.065 123.830 122.820 -0.093 0.000 1.877 463 A HA -0.128 4.192 4.320 0.000 0.000 0.216 463 A C 2.216 179.695 177.584 -0.175 0.000 1.186 463 A CA 1.389 53.354 52.037 -0.120 0.000 0.620 463 A CB -0.867 18.060 19.000 -0.122 0.000 0.822 463 A HN 0.421 nan 8.150 nan 0.000 0.443 464 L N -0.291 120.803 121.223 -0.215 0.000 2.129 464 L HA -0.171 4.169 4.340 0.000 0.000 0.212 464 L C 2.371 179.043 176.870 -0.330 0.000 1.087 464 L CA 1.886 56.513 54.840 -0.355 0.000 0.757 464 L CB -0.821 41.009 42.059 -0.381 0.000 0.896 464 L HN 0.442 nan 8.230 nan 0.000 0.434 465 R N -1.509 118.890 120.500 -0.169 0.000 2.080 465 R HA -0.047 4.293 4.340 0.000 0.000 0.222 465 R C 2.145 178.406 176.300 -0.066 0.000 1.107 465 R CA 1.006 57.059 56.100 -0.078 0.000 0.980 465 R CB -0.171 30.117 30.300 -0.021 0.000 0.879 465 R HN 0.243 nan 8.270 nan 0.000 0.439 466 V N 1.586 121.451 119.914 -0.081 0.000 2.370 466 V HA -0.342 3.778 4.120 0.000 0.000 0.252 466 V C 2.491 178.543 176.094 -0.069 0.000 1.068 466 V CA 1.649 63.910 62.300 -0.064 0.000 1.061 466 V CB -0.429 31.352 31.823 -0.070 0.000 0.656 466 V HN 0.293 nan 8.190 nan 0.000 0.455 467 M N -0.049 119.480 119.600 -0.117 0.000 2.066 467 M HA -0.158 4.323 4.480 0.000 0.000 0.259 467 M C 2.524 178.801 176.300 -0.039 0.000 1.074 467 M CA 2.465 57.702 55.300 -0.105 0.000 1.114 467 M CB -1.553 30.907 32.600 -0.234 0.000 1.306 467 M HN 0.407 nan 8.290 nan 0.000 0.411 468 A N 0.038 122.853 122.820 -0.009 0.000 1.986 468 A HA -0.243 4.077 4.320 0.000 0.000 0.220 468 A C 2.226 179.818 177.584 0.013 0.000 1.171 468 A CA 2.293 54.406 52.037 0.127 0.000 0.640 468 A CB -0.655 18.527 19.000 0.302 0.000 0.811 468 A HN 0.424 nan 8.150 nan 0.000 0.451 469 K N 0.347 120.742 120.400 -0.008 0.000 2.009 469 K HA -0.090 4.230 4.320 0.000 0.000 0.210 469 K C 1.614 178.152 176.600 -0.104 0.000 1.049 469 K CA 1.991 58.261 56.287 -0.029 0.000 0.929 469 K CB -0.551 31.939 32.500 -0.017 0.000 0.714 469 K HN 0.534 nan 8.250 nan 0.000 0.440 470 I N 0.098 120.604 120.570 -0.106 0.000 2.179 470 I HA -0.287 3.883 4.170 0.000 0.000 0.242 470 I C 2.408 178.312 176.117 -0.355 0.000 1.088 470 I CA 1.457 62.662 61.300 -0.159 0.000 1.357 470 I CB -0.354 37.628 38.000 -0.031 0.000 1.051 470 I HN 0.173 nan 8.210 nan 0.000 0.409 471 M N 0.027 119.383 119.600 -0.407 0.000 2.143 471 M HA -0.263 4.217 4.480 0.000 0.000 0.258 471 M C 2.501 178.033 176.300 -1.280 0.000 1.071 471 M CA 1.802 56.498 55.300 -1.006 0.000 1.088 471 M CB -0.506 31.608 32.600 -0.809 0.000 1.360 471 M HN 0.180 nan 8.290 nan 0.000 0.404 472 R N 0.816 120.970 120.500 -0.577 0.000 2.090 472 R HA -0.100 4.240 4.340 0.000 0.000 0.228 472 R C 1.073 177.023 176.300 -0.584 0.000 1.110 472 R CA 1.230 57.144 56.100 -0.309 0.000 0.973 472 R CB -0.047 30.215 30.300 -0.064 0.000 0.869 472 R HN 0.477 nan 8.270 nan 0.000 0.440 473 E N -0.770 119.056 120.200 -0.623 0.000 2.463 473 E HA -0.033 4.317 4.350 0.000 0.000 0.191 473 E C 0.949 177.150 176.600 -0.665 0.000 1.083 473 E CA -0.154 55.744 56.400 -0.838 0.000 0.872 473 E CB 0.259 29.734 29.700 -0.374 0.000 0.966 473 E HN 0.364 nan 8.360 nan 0.000 0.491 474 C N -0.770 118.168 119.300 -0.603 0.000 3.095 474 C HA 0.104 4.564 4.460 0.000 0.000 0.472 474 C C 1.310 176.256 174.990 -0.073 0.000 1.348 474 C CA -0.596 58.202 59.018 -0.367 0.000 2.206 474 C CB -0.206 27.228 27.740 -0.510 0.000 3.088 474 C HN 0.609 nan 8.230 nan 0.000 0.599 475 W N 0.718 121.941 121.300 -0.128 0.000 3.256 475 W HA 0.300 4.960 4.660 0.000 0.000 0.269 475 W C 0.487 177.134 176.519 0.214 0.000 1.310 475 W CA -1.177 56.199 57.345 0.053 0.000 1.673 475 W CB -1.517 27.932 29.460 -0.018 0.000 1.115 475 W HN 0.421 nan 8.180 nan 0.000 0.686 476 Y N 0.985 121.454 120.300 0.281 0.000 2.805 476 Y HA -0.008 4.542 4.550 0.000 0.000 0.331 476 Y C 1.843 177.849 175.900 0.176 0.000 1.241 476 Y CA -0.039 58.171 58.100 0.184 0.000 1.546 476 Y CB 0.605 39.132 38.460 0.111 0.000 1.248 476 Y HN -0.078 nan 8.280 nan 0.000 0.559 477 A N 3.576 126.572 122.820 0.293 0.000 2.234 477 A HA -0.192 4.128 4.320 0.000 0.000 0.216 477 A C 0.853 178.503 177.584 0.110 0.000 1.167 477 A CA 0.884 53.018 52.037 0.161 0.000 0.698 477 A CB -0.385 18.671 19.000 0.093 0.000 0.779 477 A HN 0.735 nan 8.150 nan 0.000 0.475 478 N N -0.492 118.291 118.700 0.138 0.000 2.446 478 N HA 0.293 5.033 4.740 0.000 0.000 0.265 478 N C 1.101 176.684 175.510 0.121 0.000 0.975 478 N CA 0.455 53.554 53.050 0.082 0.000 0.928 478 N CB 1.516 40.020 38.487 0.027 0.000 1.160 478 N HN 0.022 nan 8.380 nan 0.000 0.495 479 G N 2.932 111.775 108.800 0.072 0.000 2.469 479 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 479 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 479 G C 1.303 176.243 174.900 0.067 0.000 1.150 479 G CA 1.148 46.289 45.100 0.068 0.000 0.763 479 G HN 0.694 nan 8.290 nan 0.000 0.561 480 A N 0.770 123.612 122.820 0.037 0.000 2.076 480 A HA 0.294 4.614 4.320 0.000 0.000 0.220 480 A C 2.672 180.295 177.584 0.065 0.000 1.160 480 A CA 2.133 54.185 52.037 0.026 0.000 0.653 480 A CB -0.445 18.552 19.000 -0.005 0.000 0.801 480 A HN 0.781 nan 8.150 nan 0.000 0.455 481 A N -0.370 122.521 122.820 0.119 0.000 2.021 481 A HA 0.145 4.465 4.320 0.000 0.000 0.216 481 A C 1.379 179.165 177.584 0.337 0.000 1.163 481 A CA 0.001 52.160 52.037 0.204 0.000 0.676 481 A CB -0.121 18.961 19.000 0.137 0.000 0.818 481 A HN 0.538 nan 8.150 nan 0.000 0.453 482 R N -0.259 120.401 120.500 0.266 0.000 2.756 482 R HA 0.318 4.658 4.340 0.000 0.000 0.264 482 R C 0.098 176.431 176.300 0.055 0.000 1.026 482 R CA -0.293 55.874 56.100 0.112 0.000 1.121 482 R CB 0.195 30.545 30.300 0.084 0.000 0.999 482 R HN 0.366 nan 8.270 nan 0.000 0.449 483 L N 0.190 121.401 121.223 -0.020 0.000 2.341 483 L HA 0.088 4.428 4.340 0.000 0.000 0.185 483 L C 0.980 177.854 176.870 0.007 0.000 1.091 483 L CA 0.554 55.386 54.840 -0.012 0.000 0.899 483 L CB 0.004 42.030 42.059 -0.055 0.000 1.357 483 L HN 0.789 nan 8.230 nan 0.000 0.535 484 T N -3.710 110.848 114.554 0.007 0.000 2.903 484 T HA 0.559 4.909 4.350 0.000 0.000 0.299 484 T C 0.397 175.099 174.700 0.003 0.000 1.093 484 T CA -0.315 61.801 62.100 0.028 0.000 1.002 484 T CB 1.665 70.560 68.868 0.045 0.000 1.127 484 T HN 0.574 nan 8.240 nan 0.000 0.488 485 A N 1.866 124.681 122.820 -0.007 0.000 1.884 485 A HA -0.012 4.308 4.320 0.000 0.000 0.219 485 A C 2.212 179.790 177.584 -0.010 0.000 1.197 485 A CA 1.842 53.849 52.037 -0.050 0.000 0.637 485 A CB -1.249 17.666 19.000 -0.142 0.000 0.827 485 A HN 0.895 nan 8.150 nan 0.000 0.450 486 L N -1.341 119.885 121.223 0.004 0.000 1.971 486 L HA -0.278 4.062 4.340 0.000 0.000 0.215 486 L C 2.841 179.721 176.870 0.016 0.000 1.072 486 L CA 2.248 57.096 54.840 0.013 0.000 0.758 486 L CB -0.367 41.702 42.059 0.018 0.000 0.889 486 L HN 0.496 nan 8.230 nan 0.000 0.433 487 R N 0.664 121.173 120.500 0.015 0.000 2.097 487 R HA -0.211 4.129 4.340 0.000 0.000 0.236 487 R C 2.032 178.341 176.300 0.015 0.000 1.135 487 R CA 2.089 58.197 56.100 0.014 0.000 0.934 487 R CB -0.978 29.329 30.300 0.012 0.000 0.846 487 R HN 0.400 nan 8.270 nan 0.000 0.431 488 I N 0.885 121.463 120.570 0.014 0.000 2.248 488 I HA -0.341 3.829 4.170 0.000 0.000 0.248 488 I C 2.546 178.697 176.117 0.058 0.000 1.107 488 I CA 1.825 63.147 61.300 0.037 0.000 1.373 488 I CB -0.504 37.515 38.000 0.032 0.000 1.055 488 I HN 0.342 nan 8.210 nan 0.000 0.418 489 K N 1.749 122.177 120.400 0.046 0.000 2.002 489 K HA -0.260 4.060 4.320 0.000 0.000 0.209 489 K C 2.208 178.827 176.600 0.031 0.000 1.048 489 K CA 1.749 58.064 56.287 0.047 0.000 0.930 489 K CB -0.048 32.476 32.500 0.040 0.000 0.714 489 K HN 0.092 nan 8.250 nan 0.000 0.438 490 K N 0.229 120.642 120.400 0.022 0.000 1.991 490 K HA -0.169 4.152 4.320 0.000 0.000 0.212 490 K C 2.184 178.789 176.600 0.009 0.000 1.049 490 K CA 2.315 58.611 56.287 0.014 0.000 0.932 490 K CB -0.607 31.900 32.500 0.012 0.000 0.717 490 K HN 0.308 nan 8.250 nan 0.000 0.441 491 T N -0.275 114.285 114.554 0.009 0.000 2.849 491 T HA -0.137 4.213 4.350 0.000 0.000 0.270 491 T C 1.709 176.406 174.700 -0.006 0.000 1.066 491 T CA 1.251 63.352 62.100 0.001 0.000 1.130 491 T CB -0.117 68.752 68.868 0.002 0.000 0.864 491 T HN 0.134 nan 8.240 nan 0.000 0.481 492 L N 0.985 122.209 121.223 0.002 0.000 2.131 492 L HA 0.265 4.605 4.340 0.000 0.000 0.206 492 L C 2.969 179.827 176.870 -0.020 0.000 1.087 492 L CA 1.580 56.411 54.840 -0.016 0.000 0.767 492 L CB -1.099 40.960 42.059 -0.000 0.000 0.917 492 L HN 0.337 nan 8.230 nan 0.000 0.441 493 S N -1.405 114.292 115.700 -0.005 0.000 2.423 493 S HA -0.219 4.251 4.470 0.000 0.000 0.231 493 S C 1.960 176.554 174.600 -0.011 0.000 1.014 493 S CA 1.204 59.400 58.200 -0.005 0.000 0.965 493 S CB 0.031 63.235 63.200 0.007 0.000 0.785 493 S HN 0.423 nan 8.310 nan 0.000 0.495 494 Q N 0.851 120.645 119.800 -0.011 0.000 1.994 494 Q HA 0.065 4.405 4.340 0.000 0.000 0.198 494 Q C 2.046 178.033 176.000 -0.022 0.000 0.976 494 Q CA 1.506 57.301 55.803 -0.013 0.000 0.828 494 Q CB -0.745 27.987 28.738 -0.010 0.000 0.894 494 Q HN 0.504 nan 8.270 nan 0.000 0.432 495 L N 0.259 121.464 121.223 -0.029 0.000 2.197 495 L HA -0.186 4.154 4.340 0.000 0.000 0.215 495 L C 2.150 178.993 176.870 -0.044 0.000 1.095 495 L CA 2.244 57.059 54.840 -0.041 0.000 0.764 495 L CB -0.989 41.036 42.059 -0.056 0.000 0.897 495 L HN 0.298 nan 8.230 nan 0.000 0.436 496 S N -1.703 113.973 115.700 -0.040 0.000 2.383 496 S HA -0.171 4.299 4.470 0.000 0.000 0.227 496 S C 1.889 176.470 174.600 -0.032 0.000 1.026 496 S CA 1.077 59.254 58.200 -0.040 0.000 0.981 496 S CB -0.145 63.035 63.200 -0.034 0.000 0.818 496 S HN 0.621 nan 8.310 nan 0.000 0.472 497 Q N 1.370 121.155 119.800 -0.025 0.000 1.969 497 Q HA -0.123 4.217 4.340 0.000 0.000 0.198 497 Q C 2.546 178.533 176.000 -0.022 0.000 0.978 497 Q CA 1.865 57.656 55.803 -0.020 0.000 0.830 497 Q CB -1.056 27.673 28.738 -0.015 0.000 0.896 497 Q HN 0.915 nan 8.270 nan 0.000 0.431 498 Q N 0.866 120.653 119.800 -0.022 0.000 1.948 498 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 498 Q C 0.792 176.776 176.000 -0.028 0.000 0.992 498 Q CA 1.013 56.802 55.803 -0.023 0.000 0.849 498 Q CB -0.482 28.242 28.738 -0.022 0.000 0.918 498 Q HN 0.111 nan 8.270 nan 0.000 0.421 499 E N 0.760 120.939 120.200 -0.035 0.000 2.428 499 E HA 0.283 4.633 4.350 0.000 0.000 0.257 499 E C 0.297 176.873 176.600 -0.040 0.000 1.197 499 E CA 1.301 57.676 56.400 -0.041 0.000 0.974 499 E CB 0.051 29.718 29.700 -0.054 0.000 0.976 499 E HN 0.596 nan 8.360 nan 0.000 0.463 500 G N 0.000 108.775 108.800 -0.042 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 45.076 45.100 -0.040 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925