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 3kj1_1_A DATA FIRST_RESID 171 DATA SEQUENCE SDELYRQSLE IISRYLREQA TGAKDTKPMG RSGATSRKAL ETLRRVGDGV DATA SEQUENCE QRNHETAFQG MLRKLDIKNE DDVKSLSRVM IHVFSDGVTN WGRIVTLISF DATA SEQUENCE GAFVAKHLKT INQESCIEPL AESITDVLVR TKRDWLVKQR GWDGFVEFFH DATA SEQUENCE VE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.620 174.600 0.034 0.000 1.055 171 S CA 0.000 58.214 58.200 0.022 0.000 1.107 171 S CB 0.000 63.214 63.200 0.023 0.000 0.593 172 D N 3.349 123.782 120.400 0.056 0.000 2.363 172 D HA 0.300 4.939 4.640 -0.001 0.000 0.258 172 D C 0.791 177.174 176.300 0.138 0.000 1.259 172 D CA -0.322 53.731 54.000 0.089 0.000 0.921 172 D CB 1.699 42.544 40.800 0.076 0.000 1.201 172 D HN 0.585 nan 8.370 nan 0.000 0.524 173 E N 2.362 122.630 120.200 0.113 0.000 2.106 173 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 173 E C 1.663 178.353 176.600 0.151 0.000 0.984 173 E CA 0.875 57.344 56.400 0.116 0.000 0.806 173 E CB -0.073 29.680 29.700 0.087 0.000 0.750 173 E HN 0.453 nan 8.360 nan 0.000 0.458 174 L N -0.207 121.116 121.223 0.167 0.000 2.046 174 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 174 L C 2.171 179.181 176.870 0.233 0.000 1.077 174 L CA 1.940 56.901 54.840 0.202 0.000 0.747 174 L CB -0.959 41.202 42.059 0.171 0.000 0.896 174 L HN 0.325 nan 8.230 nan 0.000 0.432 175 Y N 0.096 120.468 120.300 0.120 0.000 2.163 175 Y HA -0.245 4.305 4.550 -0.001 0.000 0.288 175 Y C 2.931 178.895 175.900 0.106 0.000 1.136 175 Y CA 2.136 60.305 58.100 0.114 0.000 1.147 175 Y CB -0.205 38.301 38.460 0.077 0.000 0.987 175 Y HN 0.162 nan 8.280 nan 0.000 0.509 176 R N 0.398 121.065 120.500 0.277 0.000 2.080 176 R HA -0.279 4.060 4.340 -0.001 0.000 0.236 176 R C 2.436 178.765 176.300 0.048 0.000 1.137 176 R CA 2.254 58.454 56.100 0.166 0.000 0.943 176 R CB -0.567 29.818 30.300 0.141 0.000 0.846 176 R HN 0.541 nan 8.270 nan 0.000 0.431 177 Q N -0.106 119.730 119.800 0.061 0.000 2.061 177 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 177 Q C 1.988 177.934 176.000 -0.090 0.000 0.984 177 Q CA 2.280 58.081 55.803 -0.002 0.000 0.846 177 Q CB 0.012 28.790 28.738 0.066 0.000 0.902 177 Q HN 0.332 nan 8.270 nan 0.000 0.421 178 S N 0.845 116.587 115.700 0.070 0.000 2.368 178 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 178 S C 1.781 176.329 174.600 -0.088 0.000 1.030 178 S CA 1.145 59.433 58.200 0.147 0.000 0.999 178 S CB -0.339 63.068 63.200 0.344 0.000 0.844 178 S HN 0.367 nan 8.310 nan 0.000 0.459 179 L N 1.907 123.015 121.223 -0.192 0.000 2.093 179 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 179 L C 2.252 179.059 176.870 -0.105 0.000 1.085 179 L CA 1.788 56.519 54.840 -0.181 0.000 0.755 179 L CB -0.589 41.341 42.059 -0.214 0.000 0.904 179 L HN 0.331 nan 8.230 nan 0.000 0.435 180 E N -0.369 119.767 120.200 -0.107 0.000 2.047 180 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 180 E C 2.250 178.766 176.600 -0.141 0.000 0.987 180 E CA 1.657 58.000 56.400 -0.096 0.000 0.799 180 E CB -0.212 29.437 29.700 -0.084 0.000 0.752 180 E HN 0.598 nan 8.360 nan 0.000 0.449 181 I N 0.841 121.254 120.570 -0.262 0.000 2.127 181 I HA -0.309 3.861 4.170 -0.001 0.000 0.241 181 I C 2.439 178.431 176.117 -0.208 0.000 1.075 181 I CA 1.201 62.283 61.300 -0.363 0.000 1.334 181 I CB -0.219 37.273 38.000 -0.847 0.000 1.040 181 I HN 0.220 nan 8.210 nan 0.000 0.405 182 I N -0.108 120.367 120.570 -0.160 0.000 2.252 182 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 182 I C 2.577 178.720 176.117 0.042 0.000 1.102 182 I CA 1.190 62.489 61.300 -0.001 0.000 1.385 182 I CB -0.299 37.728 38.000 0.046 0.000 1.064 182 I HN 0.156 nan 8.210 nan 0.000 0.414 183 S N 0.431 116.128 115.700 -0.005 0.000 2.368 183 S HA -0.121 4.349 4.470 -0.001 0.000 0.225 183 S C 2.066 176.667 174.600 0.003 0.000 1.030 183 S CA 1.048 59.248 58.200 -0.000 0.000 0.999 183 S CB -0.260 62.934 63.200 -0.011 0.000 0.844 183 S HN 0.357 nan 8.310 nan 0.000 0.459 184 R N -0.284 120.216 120.500 -0.001 0.000 2.081 184 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 184 R C 2.234 178.568 176.300 0.057 0.000 1.131 184 R CA 1.530 57.636 56.100 0.011 0.000 0.960 184 R CB -0.568 29.729 30.300 -0.006 0.000 0.856 184 R HN 0.474 nan 8.270 nan 0.000 0.436 185 Y N 1.516 121.788 120.300 -0.047 0.000 2.114 185 Y HA -0.216 4.334 4.550 -0.001 0.000 0.284 185 Y C 2.025 177.923 175.900 -0.002 0.000 1.143 185 Y CA 1.309 59.398 58.100 -0.018 0.000 1.135 185 Y CB -0.484 37.970 38.460 -0.011 0.000 0.980 185 Y HN -0.112 nan 8.280 nan 0.000 0.499 186 L N 0.572 121.742 121.223 -0.087 0.000 2.042 186 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 186 L C 2.725 179.504 176.870 -0.153 0.000 1.076 186 L CA 2.027 56.767 54.840 -0.167 0.000 0.749 186 L CB -1.015 41.015 42.059 -0.048 0.000 0.893 186 L HN 0.203 nan 8.230 nan 0.000 0.432 187 R N -0.504 119.942 120.500 -0.089 0.000 2.075 187 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 187 R C 2.177 178.426 176.300 -0.086 0.000 1.126 187 R CA 1.309 57.365 56.100 -0.073 0.000 0.963 187 R CB -0.041 30.234 30.300 -0.041 0.000 0.858 187 R HN 0.441 nan 8.270 nan 0.000 0.435 188 E N -0.056 120.091 120.200 -0.088 0.000 2.038 188 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 188 E C 2.187 178.714 176.600 -0.121 0.000 1.000 188 E CA 1.144 57.498 56.400 -0.077 0.000 0.803 188 E CB 0.012 29.690 29.700 -0.036 0.000 0.750 188 E HN 0.372 nan 8.360 nan 0.000 0.448 189 Q N -0.017 119.645 119.800 -0.230 0.000 2.096 189 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 189 Q C 2.206 178.111 176.000 -0.158 0.000 0.982 189 Q CA 1.443 57.102 55.803 -0.240 0.000 0.850 189 Q CB -0.307 28.177 28.738 -0.425 0.000 0.901 189 Q HN 0.244 nan 8.270 nan 0.000 0.422 190 A N 0.835 123.565 122.820 -0.150 0.000 1.898 190 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 190 A C 2.261 179.791 177.584 -0.090 0.000 1.181 190 A CA 2.137 54.104 52.037 -0.117 0.000 0.620 190 A CB -0.589 18.348 19.000 -0.105 0.000 0.819 190 A HN 0.535 nan 8.150 nan 0.000 0.442 191 T N -5.331 109.177 114.554 -0.077 0.000 3.037 191 T HA 0.404 4.753 4.350 -0.001 0.000 0.252 191 T C 1.505 176.175 174.700 -0.049 0.000 1.073 191 T CA 1.167 63.233 62.100 -0.058 0.000 1.091 191 T CB 0.217 69.057 68.868 -0.047 0.000 0.935 191 T HN 1.697 nan 8.240 nan 0.000 0.488 192 G N 1.218 109.987 108.800 -0.052 0.000 2.176 192 G HA2 0.054 4.013 3.960 -0.001 0.000 0.253 192 G HA3 0.054 4.013 3.960 -0.001 0.000 0.253 192 G C 0.159 175.045 174.900 -0.025 0.000 0.979 192 G CA -0.133 44.945 45.100 -0.037 0.000 0.641 192 G HN 1.289 nan 8.290 nan 0.000 0.530 193 A N -0.025 122.780 122.820 -0.026 0.000 2.355 193 A HA 0.775 5.094 4.320 -0.001 0.000 0.317 193 A C 0.130 177.707 177.584 -0.012 0.000 1.094 193 A CA -0.498 51.530 52.037 -0.016 0.000 0.764 193 A CB 1.079 20.069 19.000 -0.017 0.000 1.230 193 A HN 0.279 nan 8.150 nan 0.000 0.448 194 K N 1.113 121.512 120.400 -0.003 0.000 2.237 194 K HA 0.198 4.517 4.320 -0.001 0.000 0.270 194 K C -0.924 175.675 176.600 -0.001 0.000 1.015 194 K CA -0.423 55.866 56.287 0.003 0.000 0.949 194 K CB 0.792 33.299 32.500 0.011 0.000 0.976 194 K HN 0.693 nan 8.250 nan 0.000 0.472 195 D N 1.589 121.989 120.400 -0.000 0.000 2.339 195 D HA 0.039 4.679 4.640 -0.001 0.000 0.241 195 D C -0.721 175.578 176.300 -0.002 0.000 1.183 195 D CA -0.067 53.931 54.000 -0.004 0.000 0.859 195 D CB 0.666 41.463 40.800 -0.006 0.000 1.067 195 D HN 0.273 nan 8.370 nan 0.000 0.484 196 T N 5.294 119.846 114.554 -0.002 0.000 3.855 196 T HA 0.237 4.586 4.350 -0.001 0.000 0.306 196 T C 0.018 174.716 174.700 -0.002 0.000 1.575 196 T CA -0.353 61.746 62.100 -0.002 0.000 1.214 196 T CB -0.123 68.744 68.868 -0.001 0.000 1.262 196 T HN 0.171 nan 8.240 nan 0.000 0.883 197 K N 2.467 122.865 120.400 -0.003 0.000 2.535 197 K HA 0.382 4.702 4.320 -0.001 0.000 0.250 197 K C -2.912 173.685 176.600 -0.005 0.000 0.948 197 K CA -2.019 54.266 56.287 -0.003 0.000 0.796 197 K CB 2.028 34.525 32.500 -0.004 0.000 1.216 197 K HN 0.050 nan 8.250 nan 0.000 0.432 198 P HA -0.053 nan 4.420 nan 0.000 0.261 198 P C -0.374 176.922 177.300 -0.007 0.000 1.173 198 P CA 0.552 63.649 63.100 -0.004 0.000 0.760 198 P CB 0.417 32.116 31.700 -0.001 0.000 0.783 199 M N 1.850 121.443 119.600 -0.011 0.000 2.245 199 M HA 0.174 4.653 4.480 -0.001 0.000 0.330 199 M C 1.544 177.837 176.300 -0.011 0.000 1.098 199 M CA 0.094 55.383 55.300 -0.018 0.000 1.172 199 M CB 0.306 32.888 32.600 -0.030 0.000 1.467 199 M HN 0.453 nan 8.290 nan 0.000 0.454 200 G N 1.704 110.498 108.800 -0.010 0.000 2.379 200 G HA2 0.090 4.050 3.960 -0.001 0.000 0.287 200 G HA3 0.090 4.050 3.960 -0.001 0.000 0.287 200 G C -0.147 174.755 174.900 0.002 0.000 1.422 200 G CA -0.632 44.468 45.100 -0.001 0.000 1.081 200 G HN 0.880 nan 8.290 nan 0.000 0.569 201 R N -1.475 119.031 120.500 0.010 0.000 2.758 201 R HA 0.332 4.671 4.340 -0.001 0.000 0.263 201 R C 0.762 177.071 176.300 0.014 0.000 1.010 201 R CA 0.499 56.608 56.100 0.015 0.000 1.114 201 R CB 0.087 30.401 30.300 0.022 0.000 0.985 201 R HN 0.590 nan 8.270 nan 0.000 0.439 202 S N 1.195 116.906 115.700 0.017 0.000 4.156 202 S HA -0.256 4.213 4.470 -0.001 0.000 0.621 202 S C 1.348 175.952 174.600 0.006 0.000 1.870 202 S CA 1.729 59.939 58.200 0.018 0.000 4.247 202 S CB -1.978 61.236 63.200 0.024 0.000 0.203 202 S HN 1.674 nan 8.310 nan 0.000 0.460 203 G N 0.730 109.527 108.800 -0.007 0.000 2.458 203 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.237 203 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.237 203 G C 1.180 176.075 174.900 -0.009 0.000 1.113 203 G CA 1.537 46.628 45.100 -0.015 0.000 0.655 203 G HN 1.899 nan 8.290 nan 0.000 0.513 204 A N -0.405 122.417 122.820 0.003 0.000 1.841 204 A HA 0.190 4.509 4.320 -0.001 0.000 0.214 204 A C 2.433 180.026 177.584 0.015 0.000 1.195 204 A CA 3.047 55.089 52.037 0.009 0.000 0.611 204 A CB -1.043 17.965 19.000 0.013 0.000 0.835 204 A HN 0.824 nan 8.150 nan 0.000 0.443 205 T N 0.187 114.756 114.554 0.025 0.000 2.777 205 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 205 T C 2.266 176.976 174.700 0.017 0.000 1.040 205 T CA 1.637 63.765 62.100 0.047 0.000 1.141 205 T CB -0.300 68.619 68.868 0.086 0.000 0.868 205 T HN 0.487 nan 8.240 nan 0.000 0.444 206 S N 1.074 116.752 115.700 -0.037 0.000 2.368 206 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 206 S C 2.128 176.673 174.600 -0.093 0.000 1.030 206 S CA 0.943 59.066 58.200 -0.128 0.000 0.999 206 S CB -0.189 62.930 63.200 -0.135 0.000 0.844 206 S HN 0.419 nan 8.310 nan 0.000 0.459 207 R N 1.064 121.540 120.500 -0.040 0.000 2.075 207 R HA 0.030 4.369 4.340 -0.001 0.000 0.232 207 R C 2.346 178.648 176.300 0.002 0.000 1.126 207 R CA 1.109 57.197 56.100 -0.021 0.000 0.963 207 R CB -0.155 30.142 30.300 -0.006 0.000 0.858 207 R HN 0.345 nan 8.270 nan 0.000 0.435 208 K N 0.040 120.453 120.400 0.022 0.000 2.097 208 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 208 K C 2.078 178.731 176.600 0.089 0.000 1.049 208 K CA 1.258 57.576 56.287 0.051 0.000 0.933 208 K CB -0.075 32.460 32.500 0.058 0.000 0.717 208 K HN 0.135 nan 8.250 nan 0.000 0.442 209 A N 1.389 124.267 122.820 0.096 0.000 1.902 209 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 209 A C 2.078 179.725 177.584 0.106 0.000 1.181 209 A CA 1.099 53.256 52.037 0.201 0.000 0.623 209 A CB -0.472 18.528 19.000 0.000 0.000 0.818 209 A HN 0.210 nan 8.150 nan 0.000 0.443 210 L N 0.156 121.357 121.223 -0.038 0.000 2.046 210 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 210 L C 2.153 179.027 176.870 0.006 0.000 1.077 210 L CA 2.347 57.160 54.840 -0.045 0.000 0.747 210 L CB -0.728 41.305 42.059 -0.043 0.000 0.896 210 L HN 0.527 nan 8.230 nan 0.000 0.432 211 E N -1.304 118.912 120.200 0.026 0.000 2.077 211 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 211 E C 1.933 178.544 176.600 0.019 0.000 0.989 211 E CA 1.825 58.242 56.400 0.028 0.000 0.800 211 E CB -0.211 29.507 29.700 0.029 0.000 0.746 211 E HN 0.516 nan 8.360 nan 0.000 0.452 212 T N 1.414 115.994 114.554 0.044 0.000 2.746 212 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 212 T C 1.744 176.426 174.700 -0.031 0.000 1.039 212 T CA 0.744 62.837 62.100 -0.011 0.000 1.142 212 T CB -0.204 68.635 68.868 -0.049 0.000 0.866 212 T HN 0.006 nan 8.240 nan 0.000 0.444 213 L N 1.323 122.586 121.223 0.066 0.000 2.083 213 L HA 0.018 4.357 4.340 -0.001 0.000 0.209 213 L C 2.447 179.101 176.870 -0.360 0.000 1.083 213 L CA 1.568 56.312 54.840 -0.159 0.000 0.752 213 L CB -0.606 41.227 42.059 -0.377 0.000 0.899 213 L HN 0.128 nan 8.230 nan 0.000 0.433 214 R N -0.973 119.438 120.500 -0.149 0.000 2.080 214 R HA -0.212 4.127 4.340 -0.001 0.000 0.236 214 R C 2.383 178.707 176.300 0.041 0.000 1.137 214 R CA 1.861 58.000 56.100 0.065 0.000 0.943 214 R CB -0.488 29.876 30.300 0.107 0.000 0.846 214 R HN 0.346 nan 8.270 nan 0.000 0.431 215 R N 1.012 121.504 120.500 -0.014 0.000 2.070 215 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 215 R C 2.327 178.596 176.300 -0.052 0.000 1.138 215 R CA 2.145 58.230 56.100 -0.026 0.000 0.936 215 R CB -0.290 29.982 30.300 -0.046 0.000 0.839 215 R HN 0.262 nan 8.270 nan 0.000 0.429 216 V N -1.797 118.033 119.914 -0.141 0.000 2.488 216 V HA 0.154 4.274 4.120 -0.001 0.000 0.246 216 V C 2.143 178.190 176.094 -0.078 0.000 1.046 216 V CA 1.634 63.815 62.300 -0.199 0.000 1.053 216 V CB -1.096 30.374 31.823 -0.587 0.000 0.679 216 V HN 0.445 nan 8.190 nan 0.000 0.458 217 G N 0.305 109.080 108.800 -0.042 0.000 2.402 217 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 217 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 217 G C 1.139 176.174 174.900 0.226 0.000 1.162 217 G CA 1.021 46.188 45.100 0.112 0.000 0.777 217 G HN 0.531 nan 8.290 nan 0.000 0.539 218 D N 0.735 121.252 120.400 0.195 0.000 2.117 218 D HA -0.048 4.591 4.640 -0.001 0.000 0.197 218 D C 2.636 178.999 176.300 0.105 0.000 0.987 218 D CA 1.279 55.380 54.000 0.169 0.000 0.829 218 D CB -0.754 40.124 40.800 0.131 0.000 0.961 218 D HN 0.297 nan 8.370 nan 0.000 0.460 219 G N 0.546 109.387 108.800 0.068 0.000 2.418 219 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 219 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 219 G C 1.846 176.789 174.900 0.072 0.000 1.158 219 G CA 0.755 45.884 45.100 0.047 0.000 0.771 219 G HN 0.237 nan 8.290 nan 0.000 0.545 220 V N 0.414 120.390 119.914 0.104 0.000 2.332 220 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 220 V C 2.841 178.963 176.094 0.047 0.000 1.055 220 V CA 2.291 64.675 62.300 0.139 0.000 1.038 220 V CB -0.591 31.332 31.823 0.168 0.000 0.651 220 V HN 0.412 nan 8.190 nan 0.000 0.450 221 Q N -0.611 119.211 119.800 0.037 0.000 2.226 221 Q HA -0.105 4.235 4.340 -0.001 0.000 0.204 221 Q C 1.138 177.064 176.000 -0.123 0.000 0.975 221 Q CA 0.905 56.660 55.803 -0.081 0.000 0.866 221 Q CB 0.043 28.896 28.738 0.192 0.000 0.915 221 Q HN 0.544 nan 8.270 nan 0.000 0.440 222 R N 0.696 121.165 120.500 -0.052 0.000 2.340 222 R HA 0.048 4.387 4.340 -0.001 0.000 0.300 222 R C -0.011 176.140 176.300 -0.248 0.000 1.069 222 R CA -0.017 56.025 56.100 -0.097 0.000 0.984 222 R CB 0.651 30.926 30.300 -0.042 0.000 1.003 222 R HN 0.226 nan 8.270 nan 0.000 0.459 223 N N 0.448 118.963 118.700 -0.308 0.000 2.920 223 N HA -0.183 4.557 4.740 -0.001 0.000 0.199 223 N C -0.260 174.828 175.510 -0.703 0.000 0.997 223 N CA 1.800 54.541 53.050 -0.515 0.000 1.034 223 N CB -0.977 37.118 38.487 -0.652 0.000 0.977 223 N HN 0.727 nan 8.380 nan 0.000 0.579 224 H N -0.300 118.609 119.070 -0.268 0.000 2.581 224 H HA 0.327 4.882 4.556 -0.001 0.000 0.275 224 H C 0.894 175.934 175.328 -0.480 0.000 1.126 224 H CA -0.051 55.755 56.048 -0.403 0.000 1.097 224 H CB 0.562 29.969 29.762 -0.593 0.000 1.626 224 H HN 0.188 nan 8.280 nan 0.000 0.565 225 E N 0.199 120.263 120.200 -0.228 0.000 2.085 225 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 225 E C 1.768 178.359 176.600 -0.014 0.000 0.994 225 E CA 1.904 58.251 56.400 -0.087 0.000 0.801 225 E CB -0.192 29.533 29.700 0.041 0.000 0.743 225 E HN 0.315 nan 8.360 nan 0.000 0.453 226 T N 0.525 115.072 114.554 -0.012 0.000 2.708 226 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 226 T C 1.970 176.695 174.700 0.041 0.000 1.037 226 T CA 1.413 63.529 62.100 0.027 0.000 1.146 226 T CB -0.436 68.439 68.868 0.010 0.000 0.865 226 T HN 0.313 nan 8.240 nan 0.000 0.435 227 A N 1.225 124.067 122.820 0.037 0.000 1.877 227 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 227 A C 1.996 179.672 177.584 0.153 0.000 1.186 227 A CA 1.328 53.413 52.037 0.081 0.000 0.620 227 A CB -0.960 18.101 19.000 0.102 0.000 0.822 227 A HN 0.387 nan 8.150 nan 0.000 0.443 228 F N 0.174 119.998 119.950 -0.210 0.000 2.095 228 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 228 F C 2.764 178.434 175.800 -0.216 0.000 1.104 228 F CA 1.414 59.190 58.000 -0.373 0.000 1.232 228 F CB -0.973 37.386 39.000 -1.070 0.000 0.987 228 F HN 0.237 nan 8.300 nan 0.000 0.475 229 Q N 0.184 120.031 119.800 0.077 0.000 2.061 229 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 229 Q C 2.626 178.724 176.000 0.163 0.000 0.984 229 Q CA 1.635 57.604 55.803 0.277 0.000 0.846 229 Q CB -1.273 27.625 28.738 0.267 0.000 0.902 229 Q HN 0.478 nan 8.270 nan 0.000 0.421 230 G N 0.631 109.493 108.800 0.104 0.000 2.476 230 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 230 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 230 G C 1.535 176.466 174.900 0.051 0.000 1.164 230 G CA 1.287 46.423 45.100 0.061 0.000 0.768 230 G HN 0.294 nan 8.290 nan 0.000 0.560 231 M N -0.435 119.192 119.600 0.045 0.000 2.132 231 M HA 0.048 4.528 4.480 -0.001 0.000 0.263 231 M C 2.485 178.873 176.300 0.146 0.000 1.065 231 M CA 0.905 56.208 55.300 0.005 0.000 1.122 231 M CB -0.404 32.051 32.600 -0.241 0.000 1.365 231 M HN 0.269 nan 8.290 nan 0.000 0.411 232 L N 0.740 122.129 121.223 0.278 0.000 2.013 232 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 232 L C 2.530 179.445 176.870 0.076 0.000 1.073 232 L CA 1.991 56.958 54.840 0.212 0.000 0.753 232 L CB -0.666 41.496 42.059 0.171 0.000 0.890 232 L HN 0.204 nan 8.230 nan 0.000 0.432 233 R N -0.601 119.932 120.500 0.055 0.000 2.070 233 R HA -0.162 4.178 4.340 -0.001 0.000 0.233 233 R C 2.217 178.537 176.300 0.033 0.000 1.137 233 R CA 1.629 57.747 56.100 0.030 0.000 0.945 233 R CB -0.143 30.177 30.300 0.034 0.000 0.845 233 R HN 0.305 nan 8.270 nan 0.000 0.430 234 K N 0.512 120.931 120.400 0.031 0.000 2.148 234 K HA -0.107 4.212 4.320 -0.001 0.000 0.204 234 K C 2.072 178.684 176.600 0.019 0.000 1.050 234 K CA 1.031 57.328 56.287 0.016 0.000 0.942 234 K CB -0.122 32.376 32.500 -0.004 0.000 0.724 234 K HN 0.340 nan 8.250 nan 0.000 0.446 235 L N 0.826 122.072 121.223 0.038 0.000 2.395 235 L HA -0.046 4.293 4.340 -0.001 0.000 0.218 235 L C 0.175 177.073 176.870 0.047 0.000 1.130 235 L CA 0.105 54.973 54.840 0.046 0.000 0.826 235 L CB -0.523 41.586 42.059 0.084 0.000 0.941 235 L HN 0.220 nan 8.230 nan 0.000 0.451 236 D N 1.427 121.855 120.400 0.046 0.000 2.735 236 D HA -0.226 4.414 4.640 -0.001 0.000 0.235 236 D C -0.051 176.280 176.300 0.051 0.000 1.175 236 D CA 0.463 54.489 54.000 0.044 0.000 0.683 236 D CB -0.928 39.893 40.800 0.035 0.000 1.008 236 D HN 0.215 nan 8.370 nan 0.000 0.416 237 I N 1.218 121.824 120.570 0.060 0.000 2.494 237 I HA -0.022 4.147 4.170 -0.001 0.000 0.289 237 I C 1.827 177.984 176.117 0.067 0.000 1.106 237 I CA 0.111 61.447 61.300 0.060 0.000 1.369 237 I CB 0.764 38.799 38.000 0.058 0.000 1.410 237 I HN 0.018 nan 8.210 nan 0.000 0.523 238 K N 4.197 124.626 120.400 0.048 0.000 2.323 238 K HA 0.056 4.375 4.320 -0.001 0.000 0.197 238 K C -0.072 176.544 176.600 0.027 0.000 1.043 238 K CA 0.453 56.764 56.287 0.041 0.000 0.997 238 K CB 0.168 32.686 32.500 0.031 0.000 0.807 238 K HN 0.810 nan 8.250 nan 0.000 0.497 239 N N -2.147 116.566 118.700 0.022 0.000 3.116 239 N HA -0.068 4.672 4.740 -0.001 0.000 0.244 239 N C 0.024 175.538 175.510 0.006 0.000 1.485 239 N CA -0.740 52.315 53.050 0.008 0.000 0.884 239 N CB 0.566 39.056 38.487 0.004 0.000 1.415 239 N HN -0.054 nan 8.380 nan 0.000 0.524 240 E N -1.157 119.041 120.200 -0.003 0.000 2.273 240 E HA -0.246 4.103 4.350 -0.001 0.000 0.198 240 E C -0.262 176.342 176.600 0.006 0.000 1.002 240 E CA 1.505 57.903 56.400 -0.004 0.000 0.828 240 E CB -0.301 29.394 29.700 -0.009 0.000 0.747 240 E HN 0.555 nan 8.360 nan 0.000 0.491 241 D N 0.693 121.099 120.400 0.010 0.000 2.367 241 D HA -0.024 4.615 4.640 -0.001 0.000 0.207 241 D C -0.090 176.222 176.300 0.020 0.000 1.034 241 D CA 0.276 54.285 54.000 0.015 0.000 0.861 241 D CB 0.053 40.861 40.800 0.013 0.000 0.943 241 D HN 0.085 nan 8.370 nan 0.000 0.515 242 D N 1.142 121.555 120.400 0.021 0.000 2.551 242 D HA 0.010 4.650 4.640 -0.001 0.000 0.223 242 D C 1.211 177.531 176.300 0.033 0.000 1.144 242 D CA -0.098 53.918 54.000 0.027 0.000 1.025 242 D CB 0.188 41.005 40.800 0.028 0.000 1.085 242 D HN -0.055 nan 8.370 nan 0.000 0.506 243 V N -0.189 119.746 119.914 0.035 0.000 3.556 243 V HA 0.228 4.347 4.120 -0.001 0.000 0.287 243 V C 1.850 177.973 176.094 0.047 0.000 1.422 243 V CA -0.132 62.194 62.300 0.043 0.000 1.038 243 V CB 0.020 31.869 31.823 0.043 0.000 0.850 243 V HN 0.079 nan 8.190 nan 0.000 0.437 244 K N 2.391 122.815 120.400 0.041 0.000 2.063 244 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 244 K C 2.498 179.123 176.600 0.042 0.000 1.048 244 K CA 2.033 58.344 56.287 0.040 0.000 0.928 244 K CB -0.292 32.228 32.500 0.032 0.000 0.713 244 K HN 0.742 nan 8.250 nan 0.000 0.442 245 S N 1.356 117.080 115.700 0.041 0.000 2.382 245 S HA -0.143 4.326 4.470 -0.001 0.000 0.228 245 S C 2.018 176.646 174.600 0.046 0.000 1.027 245 S CA 0.865 59.088 58.200 0.039 0.000 0.991 245 S CB -0.330 62.891 63.200 0.036 0.000 0.823 245 S HN 0.191 nan 8.310 nan 0.000 0.469 246 L N 2.233 123.495 121.223 0.065 0.000 2.056 246 L HA 0.069 4.408 4.340 -0.001 0.000 0.207 246 L C 2.443 179.355 176.870 0.069 0.000 1.078 246 L CA 1.854 56.745 54.840 0.084 0.000 0.749 246 L CB -1.300 40.829 42.059 0.116 0.000 0.901 246 L HN 0.335 nan 8.230 nan 0.000 0.433 247 S N -0.257 115.483 115.700 0.067 0.000 2.359 247 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 247 S C 2.004 176.642 174.600 0.063 0.000 1.035 247 S CA 1.440 59.682 58.200 0.069 0.000 1.018 247 S CB -0.375 62.864 63.200 0.064 0.000 0.876 247 S HN 0.461 nan 8.310 nan 0.000 0.448 248 R N 0.434 120.966 120.500 0.054 0.000 2.081 248 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 248 R C 2.270 178.611 176.300 0.069 0.000 1.131 248 R CA 1.310 57.446 56.100 0.059 0.000 0.960 248 R CB -0.721 29.610 30.300 0.051 0.000 0.856 248 R HN 0.270 nan 8.270 nan 0.000 0.436 249 V N 1.376 121.309 119.914 0.032 0.000 2.295 249 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 249 V C 2.366 178.448 176.094 -0.020 0.000 1.049 249 V CA 1.822 64.113 62.300 -0.015 0.000 1.024 249 V CB -0.368 31.413 31.823 -0.070 0.000 0.648 249 V HN 0.329 nan 8.190 nan 0.000 0.447 250 M N -0.929 118.669 119.600 -0.003 0.000 2.117 250 M HA -0.154 4.325 4.480 -0.001 0.000 0.262 250 M C 2.198 178.524 176.300 0.043 0.000 1.065 250 M CA 1.766 57.054 55.300 -0.020 0.000 1.114 250 M CB -0.461 32.183 32.600 0.074 0.000 1.361 250 M HN 0.228 nan 8.290 nan 0.000 0.408 251 I N -0.542 120.091 120.570 0.105 0.000 2.226 251 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 251 I C 2.537 178.700 176.117 0.076 0.000 1.100 251 I CA 1.726 63.099 61.300 0.122 0.000 1.374 251 I CB -1.669 36.373 38.000 0.070 0.000 1.057 251 I HN 0.392 nan 8.210 nan 0.000 0.413 252 H N 1.103 120.157 119.070 -0.026 0.000 2.352 252 H HA -0.106 4.449 4.556 -0.001 0.000 0.299 252 H C 2.362 177.626 175.328 -0.106 0.000 1.097 252 H CA 1.633 57.648 56.048 -0.055 0.000 1.311 252 H CB -0.032 29.692 29.762 -0.063 0.000 1.377 252 H HN 0.066 nan 8.280 nan 0.000 0.504 253 V N 0.694 120.597 119.914 -0.018 0.000 2.282 253 V HA -0.277 3.843 4.120 -0.001 0.000 0.249 253 V C 2.157 178.089 176.094 -0.269 0.000 1.057 253 V CA 1.920 64.083 62.300 -0.229 0.000 1.032 253 V CB -0.807 30.714 31.823 -0.503 0.000 0.645 253 V HN 0.243 nan 8.190 nan 0.000 0.447 254 F N 0.733 120.639 119.950 -0.073 0.000 2.802 254 F HA 0.008 4.534 4.527 -0.001 0.000 0.300 254 F C 2.413 178.138 175.800 -0.125 0.000 1.168 254 F CA 0.790 58.713 58.000 -0.128 0.000 1.433 254 F CB -0.837 38.064 39.000 -0.165 0.000 1.115 254 F HN 0.258 nan 8.300 nan 0.000 0.582 255 S N -0.537 115.171 115.700 0.015 0.000 2.561 255 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 255 S C 1.475 176.040 174.600 -0.060 0.000 0.977 255 S CA 0.811 58.972 58.200 -0.065 0.000 0.926 255 S CB -0.546 62.526 63.200 -0.213 0.000 0.769 255 S HN 0.461 nan 8.310 nan 0.000 0.533 256 D N 0.577 120.958 120.400 -0.032 0.000 2.349 256 D HA 0.181 4.821 4.640 -0.001 0.000 0.224 256 D C 1.471 177.755 176.300 -0.026 0.000 1.029 256 D CA 0.697 54.681 54.000 -0.027 0.000 0.879 256 D CB -0.841 39.948 40.800 -0.019 0.000 0.906 256 D HN 0.601 nan 8.370 nan 0.000 0.528 257 G N -0.618 108.168 108.800 -0.024 0.000 2.157 257 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.248 257 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.248 257 G C 0.030 174.898 174.900 -0.055 0.000 0.979 257 G CA 0.201 45.276 45.100 -0.042 0.000 0.650 257 G HN 0.388 nan 8.290 nan 0.000 0.529 258 V N 1.353 121.248 119.914 -0.032 0.000 2.439 258 V HA 0.716 4.835 4.120 -0.001 0.000 0.282 258 V C 0.377 176.426 176.094 -0.075 0.000 1.039 258 V CA 0.217 62.486 62.300 -0.051 0.000 0.913 258 V CB 1.735 33.541 31.823 -0.028 0.000 0.983 258 V HN 0.320 nan 8.190 nan 0.000 0.460 259 T N 5.124 119.531 114.554 -0.246 0.000 2.841 259 T HA 0.655 5.005 4.350 -0.001 0.000 0.285 259 T C -0.630 173.766 174.700 -0.506 0.000 0.991 259 T CA -0.780 60.989 62.100 -0.552 0.000 0.966 259 T CB 1.392 69.468 68.868 -1.320 0.000 0.962 259 T HN 0.931 nan 8.240 nan 0.000 0.438 260 N N 0.065 118.519 118.700 -0.409 0.000 2.825 260 N HA 0.333 5.072 4.740 -0.001 0.000 0.253 260 N C -0.333 175.045 175.510 -0.220 0.000 1.426 260 N CA -1.249 51.641 53.050 -0.267 0.000 0.851 260 N CB 0.408 38.826 38.487 -0.115 0.000 1.470 260 N HN 0.563 nan 8.380 nan 0.000 0.517 261 W N -0.504 120.729 121.300 -0.113 0.000 2.467 261 W HA 0.207 4.867 4.660 -0.001 0.000 0.275 261 W C 2.144 178.854 176.519 0.318 0.000 1.239 261 W CA 0.716 58.111 57.345 0.082 0.000 1.266 261 W CB -0.062 29.299 29.460 -0.165 0.000 1.112 261 W HN 0.832 nan 8.180 nan 0.000 0.576 262 G N 0.679 109.719 108.800 0.401 0.000 2.418 262 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 262 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 262 G C 1.506 176.599 174.900 0.321 0.000 1.158 262 G CA 0.843 46.237 45.100 0.490 0.000 0.771 262 G HN 0.177 nan 8.290 nan 0.000 0.545 263 R N -0.237 120.372 120.500 0.180 0.000 2.081 263 R HA 0.063 4.403 4.340 -0.001 0.000 0.235 263 R C 2.607 178.995 176.300 0.148 0.000 1.131 263 R CA 1.116 57.258 56.100 0.069 0.000 0.960 263 R CB -0.376 29.893 30.300 -0.052 0.000 0.856 263 R HN 0.378 nan 8.270 nan 0.000 0.436 264 I N -0.183 120.550 120.570 0.270 0.000 2.179 264 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 264 I C 2.404 178.748 176.117 0.379 0.000 1.088 264 I CA 1.007 62.506 61.300 0.332 0.000 1.357 264 I CB -0.233 37.949 38.000 0.303 0.000 1.051 264 I HN 0.041 nan 8.210 nan 0.000 0.409 265 V N 0.368 120.587 119.914 0.508 0.000 2.515 265 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 265 V C 2.395 178.680 176.094 0.319 0.000 1.058 265 V CA 2.511 65.078 62.300 0.445 0.000 1.064 265 V CB -0.356 31.752 31.823 0.475 0.000 0.675 265 V HN 0.480 nan 8.190 nan 0.000 0.461 266 T N 0.571 115.296 114.554 0.286 0.000 2.777 266 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 266 T C 1.790 176.631 174.700 0.235 0.000 1.040 266 T CA 1.751 64.007 62.100 0.260 0.000 1.141 266 T CB -0.219 68.749 68.868 0.166 0.000 0.868 266 T HN 0.401 nan 8.240 nan 0.000 0.444 267 L N 0.232 121.555 121.223 0.167 0.000 2.046 267 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 267 L C 2.439 179.441 176.870 0.220 0.000 1.077 267 L CA 1.256 56.183 54.840 0.145 0.000 0.747 267 L CB -0.588 41.534 42.059 0.105 0.000 0.896 267 L HN 0.263 nan 8.230 nan 0.000 0.432 268 I N -0.738 119.983 120.570 0.251 0.000 2.252 268 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 268 I C 2.615 178.938 176.117 0.344 0.000 1.102 268 I CA 1.077 62.541 61.300 0.273 0.000 1.385 268 I CB -0.208 37.951 38.000 0.264 0.000 1.064 268 I HN 0.158 nan 8.210 nan 0.000 0.414 269 S N 0.711 116.643 115.700 0.388 0.000 2.368 269 S HA -0.203 4.266 4.470 -0.001 0.000 0.225 269 S C 1.880 176.752 174.600 0.453 0.000 1.030 269 S CA 1.373 59.873 58.200 0.501 0.000 0.999 269 S CB -0.481 63.032 63.200 0.522 0.000 0.844 269 S HN 0.408 nan 8.310 nan 0.000 0.459 270 F N 2.661 122.654 119.950 0.071 0.000 2.171 270 F HA 0.023 4.549 4.527 -0.001 0.000 0.300 270 F C 2.253 178.031 175.800 -0.036 0.000 1.090 270 F CA 1.046 58.840 58.000 -0.344 0.000 1.293 270 F CB -0.987 37.583 39.000 -0.716 0.000 1.013 270 F HN 0.208 nan 8.300 nan 0.000 0.486 271 G N -0.149 108.657 108.800 0.009 0.000 2.440 271 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 271 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 271 G C 1.851 176.715 174.900 -0.061 0.000 1.154 271 G CA 0.880 45.953 45.100 -0.046 0.000 0.767 271 G HN 0.593 nan 8.290 nan 0.000 0.552 272 A N 0.202 123.043 122.820 0.036 0.000 1.933 272 A HA 0.076 4.396 4.320 -0.001 0.000 0.218 272 A C 2.166 179.735 177.584 -0.024 0.000 1.175 272 A CA 1.510 53.518 52.037 -0.048 0.000 0.628 272 A CB -0.532 18.390 19.000 -0.130 0.000 0.814 272 A HN 0.382 nan 8.150 nan 0.000 0.444 273 F N 0.649 120.538 119.950 -0.102 0.000 2.095 273 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 273 F C 2.284 177.962 175.800 -0.203 0.000 1.104 273 F CA 2.061 60.008 58.000 -0.090 0.000 1.232 273 F CB -0.213 38.782 39.000 -0.009 0.000 0.987 273 F HN 0.042 nan 8.300 nan 0.000 0.475 274 V N 0.381 120.150 119.914 -0.242 0.000 2.295 274 V HA -0.319 3.801 4.120 -0.001 0.000 0.246 274 V C 2.718 178.726 176.094 -0.144 0.000 1.049 274 V CA 1.774 63.925 62.300 -0.249 0.000 1.024 274 V CB -1.597 30.017 31.823 -0.347 0.000 0.648 274 V HN 0.477 nan 8.190 nan 0.000 0.447 275 A N -0.231 122.506 122.820 -0.139 0.000 1.883 275 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 275 A C 2.296 179.805 177.584 -0.126 0.000 1.186 275 A CA 2.222 54.192 52.037 -0.111 0.000 0.624 275 A CB -0.513 18.423 19.000 -0.107 0.000 0.822 275 A HN 0.549 nan 8.150 nan 0.000 0.444 276 K N -1.610 118.693 120.400 -0.162 0.000 2.032 276 K HA -0.238 4.081 4.320 -0.001 0.000 0.209 276 K C 2.102 178.602 176.600 -0.166 0.000 1.048 276 K CA 1.881 58.063 56.287 -0.175 0.000 0.927 276 K CB -0.355 32.011 32.500 -0.223 0.000 0.712 276 K HN 0.778 nan 8.250 nan 0.000 0.441 277 H N 0.770 119.668 119.070 -0.287 0.000 2.423 277 H HA 0.024 4.579 4.556 -0.001 0.000 0.297 277 H C 1.789 177.032 175.328 -0.141 0.000 1.075 277 H CA 1.169 57.078 56.048 -0.232 0.000 1.342 277 H CB 0.005 29.611 29.762 -0.261 0.000 1.395 277 H HN 0.048 nan 8.280 nan 0.000 0.530 278 L N -0.074 121.067 121.223 -0.137 0.000 2.141 278 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 278 L C 2.319 179.094 176.870 -0.158 0.000 1.094 278 L CA 0.849 55.603 54.840 -0.143 0.000 0.763 278 L CB -0.277 41.743 42.059 -0.064 0.000 0.908 278 L HN 0.207 nan 8.230 nan 0.000 0.437 279 K N -0.059 120.254 120.400 -0.145 0.000 2.148 279 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 279 K C 2.203 178.721 176.600 -0.137 0.000 1.050 279 K CA 1.790 58.004 56.287 -0.122 0.000 0.942 279 K CB -0.400 32.037 32.500 -0.106 0.000 0.724 279 K HN 0.464 nan 8.250 nan 0.000 0.446 280 T N -0.910 113.532 114.554 -0.187 0.000 2.812 280 T HA -0.022 4.327 4.350 -0.001 0.000 0.264 280 T C 2.151 176.741 174.700 -0.183 0.000 1.042 280 T CA 0.780 62.772 62.100 -0.179 0.000 1.140 280 T CB -0.308 68.439 68.868 -0.202 0.000 0.870 280 T HN 0.061 nan 8.240 nan 0.000 0.445 281 I N 1.541 121.960 120.570 -0.251 0.000 2.252 281 I HA 0.025 4.195 4.170 -0.001 0.000 0.245 281 I C 0.913 176.960 176.117 -0.117 0.000 1.102 281 I CA 0.863 62.050 61.300 -0.189 0.000 1.385 281 I CB -0.141 37.728 38.000 -0.218 0.000 1.064 281 I HN 0.300 nan 8.210 nan 0.000 0.414 282 N N 0.161 118.794 118.700 -0.111 0.000 2.558 282 N HA 0.101 4.841 4.740 -0.001 0.000 0.285 282 N C 0.134 175.601 175.510 -0.071 0.000 1.112 282 N CA -0.260 52.745 53.050 -0.075 0.000 0.857 282 N CB 1.111 39.562 38.487 -0.059 0.000 1.376 282 N HN -0.071 nan 8.380 nan 0.000 0.526 283 Q N 1.161 120.924 119.800 -0.062 0.000 2.541 283 Q HA -0.073 4.266 4.340 -0.001 0.000 0.215 283 Q C 0.056 176.028 176.000 -0.046 0.000 0.977 283 Q CA 0.764 56.533 55.803 -0.057 0.000 0.934 283 Q CB 0.274 28.983 28.738 -0.049 0.000 0.988 283 Q HN 0.736 nan 8.270 nan 0.000 0.521 284 E N -0.229 119.946 120.200 -0.042 0.000 2.501 284 E HA 0.064 4.413 4.350 -0.001 0.000 0.200 284 E C -0.389 176.191 176.600 -0.032 0.000 1.016 284 E CA -0.180 56.200 56.400 -0.033 0.000 0.921 284 E CB 0.541 30.225 29.700 -0.027 0.000 1.034 284 E HN -0.077 nan 8.360 nan 0.000 0.468 285 S N 0.140 115.815 115.700 -0.040 0.000 2.531 285 S HA 0.090 4.559 4.470 -0.001 0.000 0.279 285 S C -0.095 174.486 174.600 -0.033 0.000 1.305 285 S CA -0.591 57.587 58.200 -0.038 0.000 1.058 285 S CB 0.215 63.385 63.200 -0.050 0.000 0.899 285 S HN 0.314 nan 8.310 nan 0.000 0.493 286 C N 5.909 125.195 119.300 -0.023 0.000 2.514 286 C HA 0.278 4.738 4.460 -0.001 0.000 0.392 286 C C 1.907 176.886 174.990 -0.019 0.000 1.294 286 C CA -0.642 58.365 59.018 -0.018 0.000 1.957 286 C CB -0.955 26.779 27.740 -0.008 0.000 2.541 286 C HN 0.932 nan 8.230 nan 0.000 0.569 287 I N 0.589 121.145 120.570 -0.022 0.000 3.428 287 I HA 0.084 4.253 4.170 -0.001 0.000 0.286 287 I C 1.664 177.777 176.117 -0.005 0.000 1.287 287 I CA 1.129 62.416 61.300 -0.022 0.000 1.396 287 I CB -0.770 37.209 38.000 -0.035 0.000 1.062 287 I HN 0.682 nan 8.210 nan 0.000 0.471 288 E N 1.706 121.908 120.200 0.002 0.000 2.072 288 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 288 E C -0.411 176.206 176.600 0.028 0.000 0.985 288 E CA 1.289 57.699 56.400 0.017 0.000 0.801 288 E CB -1.200 28.512 29.700 0.019 0.000 0.750 288 E HN 0.453 nan 8.360 nan 0.000 0.452 289 P HA -0.186 nan 4.420 nan 0.000 0.215 289 P C 1.410 178.732 177.300 0.038 0.000 1.153 289 P CA 0.900 64.019 63.100 0.033 0.000 0.853 289 P CB 0.059 31.773 31.700 0.024 0.000 0.788 290 L N -0.307 120.932 121.223 0.026 0.000 2.017 290 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 290 L C 2.331 179.227 176.870 0.043 0.000 1.073 290 L CA 2.160 57.017 54.840 0.029 0.000 0.745 290 L CB -1.653 40.409 42.059 0.006 0.000 0.894 290 L HN -0.114 nan 8.230 nan 0.000 0.432 291 A N -1.103 121.738 122.820 0.036 0.000 1.933 291 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 291 A C 2.161 179.773 177.584 0.048 0.000 1.175 291 A CA 1.798 53.860 52.037 0.041 0.000 0.628 291 A CB -0.590 18.425 19.000 0.025 0.000 0.814 291 A HN 0.588 nan 8.150 nan 0.000 0.444 292 E N -0.626 119.612 120.200 0.062 0.000 2.106 292 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 292 E C 2.243 178.912 176.600 0.114 0.000 0.984 292 E CA 1.116 57.577 56.400 0.101 0.000 0.806 292 E CB -0.140 29.630 29.700 0.118 0.000 0.750 292 E HN 0.609 nan 8.360 nan 0.000 0.458 293 S N 0.452 116.206 115.700 0.090 0.000 2.368 293 S HA -0.103 4.367 4.470 -0.001 0.000 0.224 293 S C 1.967 176.626 174.600 0.099 0.000 1.029 293 S CA 0.727 58.982 58.200 0.091 0.000 0.988 293 S CB -0.101 63.144 63.200 0.075 0.000 0.838 293 S HN 0.162 nan 8.310 nan 0.000 0.462 294 I N 1.000 121.627 120.570 0.095 0.000 2.202 294 I HA -0.125 4.045 4.170 -0.001 0.000 0.242 294 I C 2.598 178.776 176.117 0.102 0.000 1.091 294 I CA 1.414 62.780 61.300 0.110 0.000 1.368 294 I CB -0.710 37.361 38.000 0.118 0.000 1.058 294 I HN 0.299 nan 8.210 nan 0.000 0.410 295 T N -0.257 114.337 114.554 0.067 0.000 2.746 295 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 295 T C 1.530 176.268 174.700 0.062 0.000 1.039 295 T CA 1.911 64.011 62.100 -0.001 0.000 1.142 295 T CB -0.402 68.344 68.868 -0.205 0.000 0.866 295 T HN 0.431 nan 8.240 nan 0.000 0.444 296 D N 0.788 121.285 120.400 0.162 0.000 2.104 296 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 296 D C 2.051 178.434 176.300 0.138 0.000 0.994 296 D CA 1.080 55.222 54.000 0.236 0.000 0.830 296 D CB -0.302 40.617 40.800 0.198 0.000 0.959 296 D HN 0.164 nan 8.370 nan 0.000 0.452 297 V N 0.258 120.234 119.914 0.104 0.000 2.261 297 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 297 V C 2.494 178.595 176.094 0.013 0.000 1.047 297 V CA 1.700 64.044 62.300 0.074 0.000 1.015 297 V CB -0.727 31.168 31.823 0.120 0.000 0.642 297 V HN 0.331 nan 8.190 nan 0.000 0.446 298 L N -0.005 121.233 121.223 0.025 0.000 1.976 298 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 298 L C 2.315 179.152 176.870 -0.054 0.000 1.071 298 L CA 2.137 56.942 54.840 -0.057 0.000 0.746 298 L CB -0.599 41.466 42.059 0.010 0.000 0.890 298 L HN 0.123 nan 8.230 nan 0.000 0.432 299 V N -0.097 119.841 119.914 0.039 0.000 2.379 299 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 299 V C 2.763 178.904 176.094 0.080 0.000 1.044 299 V CA 1.965 64.317 62.300 0.087 0.000 1.036 299 V CB -0.725 31.213 31.823 0.191 0.000 0.664 299 V HN 0.513 nan 8.190 nan 0.000 0.453 300 R N 0.569 121.126 120.500 0.094 0.000 2.066 300 R HA -0.152 4.188 4.340 -0.001 0.000 0.232 300 R C 2.432 178.728 176.300 -0.007 0.000 1.131 300 R CA 2.052 58.186 56.100 0.055 0.000 0.955 300 R CB -0.389 29.950 30.300 0.066 0.000 0.851 300 R HN 0.653 nan 8.270 nan 0.000 0.432 301 T N -1.905 112.620 114.554 -0.048 0.000 3.067 301 T HA 0.119 4.468 4.350 -0.001 0.000 0.257 301 T C 1.084 175.674 174.700 -0.183 0.000 1.105 301 T CA 0.342 62.376 62.100 -0.109 0.000 1.104 301 T CB 0.298 69.095 68.868 -0.119 0.000 0.925 301 T HN -0.002 nan 8.240 nan 0.000 0.498 302 K N 0.719 121.002 120.400 -0.195 0.000 2.537 302 K HA 0.382 4.701 4.320 -0.001 0.000 0.206 302 K C 1.548 178.126 176.600 -0.036 0.000 1.041 302 K CA -0.236 55.927 56.287 -0.207 0.000 1.090 302 K CB 0.589 32.836 32.500 -0.422 0.000 0.833 302 K HN 0.251 nan 8.250 nan 0.000 0.493 303 R N 2.116 122.606 120.500 -0.016 0.000 2.115 303 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 303 R C 1.030 177.351 176.300 0.034 0.000 1.133 303 R CA 2.358 58.471 56.100 0.022 0.000 0.935 303 R CB -0.232 30.082 30.300 0.024 0.000 0.853 303 R HN 0.048 nan 8.270 nan 0.000 0.433 304 D N -1.260 119.160 120.400 0.032 0.000 2.183 304 D HA -0.143 4.496 4.640 -0.001 0.000 0.203 304 D C 1.559 177.882 176.300 0.039 0.000 0.969 304 D CA 1.096 55.112 54.000 0.027 0.000 0.842 304 D CB -0.501 40.310 40.800 0.018 0.000 0.957 304 D HN 0.390 nan 8.370 nan 0.000 0.484 305 W N 1.514 122.731 121.300 -0.137 0.000 2.338 305 W HA -0.141 4.518 4.660 -0.001 0.000 0.304 305 W C 1.939 178.355 176.519 -0.173 0.000 1.212 305 W CA 1.205 58.445 57.345 -0.175 0.000 1.264 305 W CB -0.296 29.009 29.460 -0.258 0.000 1.142 305 W HN -0.086 nan 8.180 nan 0.000 0.512 306 L N -0.614 120.651 121.223 0.069 0.000 2.027 306 L HA -0.237 4.102 4.340 -0.001 0.000 0.206 306 L C 2.320 179.133 176.870 -0.094 0.000 1.074 306 L CA 1.198 56.002 54.840 -0.060 0.000 0.745 306 L CB -1.402 40.660 42.059 0.006 0.000 0.898 306 L HN -0.169 nan 8.230 nan 0.000 0.433 307 V N 0.156 120.044 119.914 -0.044 0.000 2.332 307 V HA -0.339 3.780 4.120 -0.001 0.000 0.248 307 V C 2.543 178.595 176.094 -0.070 0.000 1.055 307 V CA 1.933 64.215 62.300 -0.031 0.000 1.038 307 V CB -0.588 31.231 31.823 -0.007 0.000 0.651 307 V HN 0.442 nan 8.190 nan 0.000 0.450 308 K N -0.279 120.050 120.400 -0.119 0.000 2.281 308 K HA -0.232 4.088 4.320 -0.001 0.000 0.203 308 K C 1.976 178.488 176.600 -0.147 0.000 1.046 308 K CA 1.618 57.825 56.287 -0.133 0.000 0.938 308 K CB 0.001 32.397 32.500 -0.172 0.000 0.737 308 K HN 0.528 nan 8.250 nan 0.000 0.458 309 Q N 0.107 119.796 119.800 -0.184 0.000 2.188 309 Q HA 0.118 4.457 4.340 -0.001 0.000 0.212 309 Q C -0.783 175.181 176.000 -0.060 0.000 0.846 309 Q CA -0.155 55.549 55.803 -0.165 0.000 0.989 309 Q CB 0.420 28.979 28.738 -0.298 0.000 1.114 309 Q HN 0.124 nan 8.270 nan 0.000 0.488 310 R N -0.059 120.420 120.500 -0.036 0.000 3.405 310 R HA -0.273 4.066 4.340 -0.001 0.000 0.258 310 R C 0.759 177.089 176.300 0.051 0.000 1.030 310 R CA 0.270 56.378 56.100 0.013 0.000 0.691 310 R CB -2.237 28.074 30.300 0.019 0.000 1.093 310 R HN 0.716 nan 8.270 nan 0.000 0.448 311 G N -0.062 108.756 108.800 0.030 0.000 2.629 311 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.313 311 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.313 311 G C 0.505 175.421 174.900 0.027 0.000 1.217 311 G CA 0.608 45.724 45.100 0.027 0.000 0.994 311 G HN 0.436 nan 8.290 nan 0.000 0.549 312 W N 1.110 122.489 121.300 0.133 0.000 2.525 312 W HA 0.247 4.906 4.660 -0.002 0.000 0.259 312 W C 2.196 178.734 176.519 0.031 0.000 1.253 312 W CA 0.907 58.291 57.345 0.065 0.000 1.262 312 W CB -0.256 29.227 29.460 0.037 0.000 1.122 312 W HN 0.608 nan 8.180 nan 0.000 0.607 313 D N -0.394 120.120 120.400 0.189 0.000 2.144 313 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 313 D C 2.464 178.772 176.300 0.013 0.000 0.984 313 D CA 1.898 55.952 54.000 0.090 0.000 0.834 313 D CB -0.579 40.255 40.800 0.057 0.000 0.955 313 D HN 0.064 nan 8.370 nan 0.000 0.465 314 G N -0.566 108.238 108.800 0.006 0.000 2.440 314 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.218 314 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.218 314 G C 1.510 176.173 174.900 -0.395 0.000 1.154 314 G CA 0.745 45.840 45.100 -0.008 0.000 0.767 314 G HN 0.368 nan 8.290 nan 0.000 0.552 315 F N 1.343 120.632 119.950 -1.102 0.000 2.075 315 F HA -0.107 4.420 4.527 0.000 0.000 0.297 315 F C 2.750 178.388 175.800 -0.271 0.000 1.113 315 F CA 1.610 58.839 58.000 -1.285 0.000 1.218 315 F CB -0.543 37.792 39.000 -1.109 0.000 0.984 315 F HN 0.005 nan 8.300 nan 0.000 0.472 316 V N 0.764 120.641 119.914 -0.062 0.000 2.282 316 V HA -0.308 3.812 4.120 -0.001 0.000 0.249 316 V C 2.457 178.516 176.094 -0.059 0.000 1.057 316 V CA 2.337 64.616 62.300 -0.034 0.000 1.032 316 V CB -0.692 31.176 31.823 0.075 0.000 0.645 316 V HN 0.344 nan 8.190 nan 0.000 0.447 317 E N -0.794 119.364 120.200 -0.071 0.000 2.107 317 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 317 E C 1.975 178.545 176.600 -0.049 0.000 0.982 317 E CA 1.019 57.387 56.400 -0.053 0.000 0.809 317 E CB -0.408 29.261 29.700 -0.052 0.000 0.756 317 E HN 0.637 nan 8.360 nan 0.000 0.459 318 F N 0.511 120.289 119.950 -0.286 0.000 2.134 318 F HA -0.167 4.360 4.527 0.001 0.000 0.299 318 F C 1.518 177.041 175.800 -0.462 0.000 1.097 318 F CA 1.159 58.920 58.000 -0.397 0.000 1.264 318 F CB -0.059 38.603 39.000 -0.563 0.000 1.001 318 F HN -0.123 nan 8.300 nan 0.000 0.479 319 F N -1.084 118.740 119.950 -0.210 0.000 2.693 319 F HA 0.157 4.683 4.527 -0.002 0.000 0.303 319 F C 0.474 176.162 175.800 -0.186 0.000 1.097 319 F CA -0.269 57.571 58.000 -0.267 0.000 1.330 319 F CB -1.358 37.435 39.000 -0.344 0.000 1.067 319 F HN -0.135 nan 8.300 nan 0.000 0.565 320 H N 1.262 120.275 119.070 -0.094 0.000 2.929 320 H HA 0.386 4.941 4.556 -0.002 0.000 0.317 320 H C -0.352 174.935 175.328 -0.069 0.000 1.031 320 H CA -0.455 55.551 56.048 -0.070 0.000 1.466 320 H CB 0.594 30.313 29.762 -0.071 0.000 1.482 320 H HN -0.011 nan 8.280 nan 0.000 0.561 321 V N 2.508 122.101 119.914 -0.534 0.000 2.864 321 V HA 0.533 4.652 4.120 -0.001 0.000 0.314 321 V C -0.090 175.702 176.094 -0.504 0.000 1.073 321 V CA -1.115 60.948 62.300 -0.395 0.000 0.956 321 V CB 2.171 33.874 31.823 -0.200 0.000 1.023 321 V HN 0.697 nan 8.190 nan 0.000 0.435 322 E N 0.000 120.035 120.200 -0.275 0.000 2.725 322 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 322 E CA 0.000 56.295 56.400 -0.174 0.000 0.976 322 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440