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 1ffs_1_B DATA FIRST_RESID 159 DATA SEQUENCE ARRIILSRLK AGEVDLLEEE LGHLTTLTDV VKGADSLSAI LPGDIAEDDI DATA SEQUENCE TAVLCFVIEA DQITFETV 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 159 A HA 0.000 nan 4.320 nan 0.000 0.244 159 A C 0.000 177.595 177.584 0.018 0.000 1.274 159 A CA 0.000 52.043 52.037 0.010 0.000 0.836 159 A CB 0.000 19.008 19.000 0.013 0.000 0.831 160 R N -0.148 120.369 120.500 0.028 0.000 2.778 160 R HA 0.674 5.014 4.340 -0.000 0.000 0.277 160 R C -0.423 175.931 176.300 0.089 0.000 0.977 160 R CA -0.795 55.338 56.100 0.056 0.000 0.950 160 R CB 2.258 32.587 30.300 0.048 0.000 1.165 160 R HN 0.754 nan 8.270 nan 0.000 0.474 161 R N 2.395 122.962 120.500 0.110 0.000 2.562 161 R HA 0.457 4.797 4.340 -0.000 0.000 0.298 161 R C -0.931 175.443 176.300 0.124 0.000 0.961 161 R CA -0.494 55.663 56.100 0.095 0.000 0.881 161 R CB 1.210 31.539 30.300 0.048 0.000 1.159 161 R HN 0.607 nan 8.270 nan 0.000 0.450 162 I N 5.599 126.202 120.570 0.055 0.000 2.493 162 I HA 0.435 4.605 4.170 -0.000 0.000 0.298 162 I C -1.138 174.890 176.117 -0.149 0.000 0.998 162 I CA -1.025 60.198 61.300 -0.129 0.000 1.137 162 I CB 1.364 39.284 38.000 -0.134 0.000 1.310 162 I HN 0.657 nan 8.210 nan 0.000 0.445 163 I N 7.850 128.286 120.570 -0.224 0.000 2.478 163 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 163 I C -1.023 174.992 176.117 -0.169 0.000 1.042 163 I CA -0.568 60.643 61.300 -0.148 0.000 1.067 163 I CB 1.873 39.812 38.000 -0.102 0.000 1.233 163 I HN 0.346 nan 8.210 nan 0.000 0.431 164 L N 5.503 126.652 121.223 -0.123 0.000 2.305 164 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 164 L C -0.255 176.572 176.870 -0.071 0.000 1.013 164 L CA -0.241 54.536 54.840 -0.106 0.000 0.819 164 L CB 1.709 43.714 42.059 -0.091 0.000 1.227 164 L HN 0.581 nan 8.230 nan 0.000 0.417 165 S N 1.636 117.298 115.700 -0.063 0.000 2.638 165 S HA 0.556 5.026 4.470 -0.000 0.000 0.302 165 S C -0.116 174.464 174.600 -0.034 0.000 1.096 165 S CA -0.907 57.267 58.200 -0.044 0.000 0.953 165 S CB 1.897 65.072 63.200 -0.041 0.000 1.107 165 S HN 0.648 nan 8.310 nan 0.000 0.503 166 R N 0.137 120.622 120.500 -0.026 0.000 3.416 166 R HA -0.156 4.184 4.340 -0.000 0.000 0.263 166 R C -0.948 175.341 176.300 -0.017 0.000 1.053 166 R CA 0.185 56.274 56.100 -0.019 0.000 0.705 166 R CB -1.996 28.294 30.300 -0.017 0.000 1.124 166 R HN 0.459 nan 8.270 nan 0.000 0.444 167 L N 0.857 122.069 121.223 -0.018 0.000 2.371 167 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 167 L C 1.000 177.864 176.870 -0.010 0.000 1.124 167 L CA -0.142 54.689 54.840 -0.015 0.000 0.816 167 L CB 0.745 42.793 42.059 -0.018 0.000 1.129 167 L HN 0.084 nan 8.230 nan 0.000 0.448 168 K N 1.349 121.745 120.400 -0.007 0.000 2.127 168 K HA 0.552 4.872 4.320 -0.000 0.000 0.240 168 K C -0.041 176.557 176.600 -0.004 0.000 1.024 168 K CA -0.794 55.491 56.287 -0.004 0.000 0.918 168 K CB 0.625 33.124 32.500 -0.001 0.000 1.108 168 K HN 0.668 nan 8.250 nan 0.000 0.485 169 A N 0.503 123.321 122.820 -0.003 0.000 2.567 169 A HA 0.326 4.646 4.320 -0.000 0.000 0.240 169 A C 1.200 178.783 177.584 -0.002 0.000 1.053 169 A CA 0.981 53.016 52.037 -0.003 0.000 0.755 169 A CB -1.202 17.797 19.000 -0.002 0.000 0.978 169 A HN 0.879 nan 8.150 nan 0.000 0.507 170 G N 1.801 110.599 108.800 -0.003 0.000 2.253 170 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 170 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 170 G C 0.722 175.621 174.900 -0.003 0.000 0.998 170 G CA 0.764 45.863 45.100 -0.002 0.000 0.621 170 G HN 0.771 nan 8.290 nan 0.000 0.524 171 E N 0.071 120.269 120.200 -0.004 0.000 2.208 171 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 171 E C 2.538 179.131 176.600 -0.012 0.000 0.988 171 E CA 0.982 57.379 56.400 -0.005 0.000 0.828 171 E CB 0.007 29.704 29.700 -0.004 0.000 0.763 171 E HN 0.426 nan 8.360 nan 0.000 0.478 172 V N 2.028 121.934 119.914 -0.014 0.000 2.295 172 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 172 V C 1.716 177.798 176.094 -0.019 0.000 1.049 172 V CA 2.032 64.321 62.300 -0.018 0.000 1.024 172 V CB -0.352 31.462 31.823 -0.016 0.000 0.648 172 V HN 0.205 nan 8.190 nan 0.000 0.447 173 D N -0.249 120.142 120.400 -0.015 0.000 2.084 173 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 173 D C 1.967 178.254 176.300 -0.023 0.000 0.985 173 D CA 1.156 55.146 54.000 -0.017 0.000 0.826 173 D CB -0.448 40.346 40.800 -0.010 0.000 0.978 173 D HN 0.328 nan 8.370 nan 0.000 0.456 174 L N 0.794 122.007 121.223 -0.016 0.000 2.043 174 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 174 L C 2.020 178.871 176.870 -0.031 0.000 1.075 174 L CA 1.575 56.405 54.840 -0.016 0.000 0.752 174 L CB -0.555 41.504 42.059 0.000 0.000 0.891 174 L HN 0.026 nan 8.230 nan 0.000 0.432 175 L N -0.848 120.359 121.223 -0.027 0.000 2.313 175 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 175 L C 2.487 179.327 176.870 -0.050 0.000 1.119 175 L CA 1.061 55.881 54.840 -0.032 0.000 0.809 175 L CB -0.602 41.441 42.059 -0.026 0.000 0.933 175 L HN 0.465 nan 8.230 nan 0.000 0.449 176 E N 0.890 121.060 120.200 -0.050 0.000 2.047 176 E HA -0.270 4.080 4.350 -0.000 0.000 0.191 176 E C 2.046 178.592 176.600 -0.089 0.000 0.987 176 E CA 1.203 57.571 56.400 -0.052 0.000 0.799 176 E CB 0.122 29.799 29.700 -0.038 0.000 0.752 176 E HN 0.474 nan 8.360 nan 0.000 0.449 177 E N 0.180 120.311 120.200 -0.114 0.000 2.051 177 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 177 E C 1.989 178.323 176.600 -0.444 0.000 0.991 177 E CA 1.146 57.419 56.400 -0.211 0.000 0.799 177 E CB 0.066 29.681 29.700 -0.142 0.000 0.748 177 E HN 0.201 nan 8.360 nan 0.000 0.449 178 E N 0.692 120.712 120.200 -0.300 0.000 2.085 178 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 178 E C 2.337 178.838 176.600 -0.166 0.000 0.994 178 E CA 0.807 57.054 56.400 -0.254 0.000 0.801 178 E CB -0.307 29.369 29.700 -0.040 0.000 0.743 178 E HN 0.404 nan 8.360 nan 0.000 0.453 179 L N 0.165 121.327 121.223 -0.101 0.000 2.131 179 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 179 L C 2.463 179.310 176.870 -0.038 0.000 1.092 179 L CA 1.133 55.951 54.840 -0.037 0.000 0.759 179 L CB -0.699 41.347 42.059 -0.021 0.000 0.903 179 L HN 0.198 nan 8.230 nan 0.000 0.435 180 G N -0.931 107.809 108.800 -0.100 0.000 2.440 180 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 180 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 180 G C 1.214 176.136 174.900 0.037 0.000 1.154 180 G CA 0.846 45.914 45.100 -0.053 0.000 0.767 180 G HN 0.506 nan 8.290 nan 0.000 0.552 181 H N -0.084 119.004 119.070 0.030 0.000 2.456 181 H HA 0.091 4.647 4.556 0.001 0.000 0.296 181 H C 2.279 177.625 175.328 0.030 0.000 1.079 181 H CA 0.641 56.707 56.048 0.031 0.000 1.322 181 H CB 0.050 29.836 29.762 0.040 0.000 1.388 181 H HN 0.306 nan 8.280 nan 0.000 0.538 182 L N -0.807 120.498 121.223 0.136 0.000 2.513 182 L HA 0.182 4.521 4.340 -0.000 0.000 0.222 182 L C 0.807 177.712 176.870 0.058 0.000 1.096 182 L CA 0.152 55.045 54.840 0.088 0.000 0.857 182 L CB 0.713 42.814 42.059 0.071 0.000 1.026 182 L HN 0.074 nan 8.230 nan 0.000 0.469 183 T N -1.667 112.918 114.554 0.052 0.000 2.663 183 T HA 0.235 4.585 4.350 -0.000 0.000 0.305 183 T C -1.324 173.395 174.700 0.033 0.000 1.660 183 T CA -0.404 61.719 62.100 0.038 0.000 0.976 183 T CB 1.701 70.590 68.868 0.034 0.000 1.705 183 T HN -0.166 nan 8.240 nan 0.000 0.494 184 T N 2.749 117.319 114.554 0.026 0.000 2.770 184 T HA 0.591 4.941 4.350 -0.000 0.000 0.297 184 T C -0.270 174.442 174.700 0.020 0.000 0.997 184 T CA -0.411 61.702 62.100 0.022 0.000 0.949 184 T CB 0.135 69.014 68.868 0.019 0.000 0.941 184 T HN 0.399 nan 8.240 nan 0.000 0.457 185 L N 4.059 125.291 121.223 0.016 0.000 2.326 185 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 185 L C 1.026 177.903 176.870 0.012 0.000 1.092 185 L CA -0.655 54.195 54.840 0.016 0.000 0.810 185 L CB 0.870 42.935 42.059 0.011 0.000 1.153 185 L HN 0.675 nan 8.230 nan 0.000 0.439 186 T N -2.245 112.317 114.554 0.014 0.000 2.932 186 T HA 0.353 4.703 4.350 -0.000 0.000 0.289 186 T C -0.148 174.558 174.700 0.010 0.000 1.039 186 T CA -0.722 61.385 62.100 0.011 0.000 1.024 186 T CB 1.740 70.614 68.868 0.011 0.000 1.090 186 T HN 0.617 nan 8.240 nan 0.000 0.496 187 D N 0.244 120.648 120.400 0.007 0.000 2.746 187 D HA -0.147 4.493 4.640 -0.000 0.000 0.241 187 D C -0.419 175.882 176.300 0.002 0.000 1.140 187 D CA 0.283 54.285 54.000 0.005 0.000 0.707 187 D CB -1.345 39.459 40.800 0.007 0.000 1.034 187 D HN 0.566 nan 8.370 nan 0.000 0.423 188 V N 0.878 120.793 119.914 0.000 0.000 2.555 188 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 188 V C 0.921 177.011 176.094 -0.006 0.000 1.044 188 V CA -0.413 61.885 62.300 -0.004 0.000 1.026 188 V CB 1.778 33.598 31.823 -0.005 0.000 0.981 188 V HN 0.148 nan 8.190 nan 0.000 0.480 189 V N 5.999 125.907 119.914 -0.009 0.000 2.380 189 V HA 0.357 4.477 4.120 -0.000 0.000 0.286 189 V C -0.037 176.049 176.094 -0.014 0.000 1.015 189 V CA -0.941 61.353 62.300 -0.010 0.000 0.834 189 V CB 1.374 33.191 31.823 -0.010 0.000 1.009 189 V HN 0.794 nan 8.190 nan 0.000 0.428 190 K N 3.913 124.305 120.400 -0.012 0.000 2.268 190 K HA 0.553 4.873 4.320 -0.000 0.000 0.276 190 K C 0.539 177.131 176.600 -0.013 0.000 1.080 190 K CA -0.181 56.098 56.287 -0.014 0.000 0.910 190 K CB 2.091 34.583 32.500 -0.013 0.000 1.163 190 K HN 0.798 nan 8.250 nan 0.000 0.465 191 G N 0.826 109.617 108.800 -0.015 0.000 2.535 191 G HA2 0.354 4.314 3.960 -0.000 0.000 0.303 191 G HA3 0.354 4.314 3.960 -0.000 0.000 0.303 191 G C 0.930 175.822 174.900 -0.013 0.000 1.237 191 G CA -0.374 44.718 45.100 -0.013 0.000 0.986 191 G HN 0.527 nan 8.290 nan 0.000 0.494 192 A N -0.318 122.495 122.820 -0.011 0.000 1.940 192 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 192 A C 1.468 179.045 177.584 -0.011 0.000 1.176 192 A CA 2.408 54.439 52.037 -0.010 0.000 0.631 192 A CB -0.226 18.769 19.000 -0.008 0.000 0.814 192 A HN 0.674 nan 8.150 nan 0.000 0.446 193 D N -2.298 118.094 120.400 -0.013 0.000 2.712 193 D HA 0.236 4.876 4.640 -0.000 0.000 0.300 193 D C -0.094 176.194 176.300 -0.020 0.000 1.521 193 D CA 0.448 54.438 54.000 -0.015 0.000 0.790 193 D CB -0.539 40.253 40.800 -0.013 0.000 1.155 193 D HN 0.339 nan 8.370 nan 0.000 0.456 194 S N -0.586 115.101 115.700 -0.022 0.000 2.618 194 S HA 0.799 5.269 4.470 -0.000 0.000 0.277 194 S C -1.350 173.233 174.600 -0.029 0.000 1.138 194 S CA -0.972 57.211 58.200 -0.028 0.000 0.844 194 S CB 2.431 65.614 63.200 -0.028 0.000 1.127 194 S HN 0.240 nan 8.310 nan 0.000 0.474 195 L N 1.598 122.799 121.223 -0.038 0.000 2.543 195 L HA 0.782 5.122 4.340 -0.000 0.000 0.265 195 L C -0.935 175.907 176.870 -0.046 0.000 0.945 195 L CA 0.207 55.025 54.840 -0.037 0.000 0.869 195 L CB 2.060 44.096 42.059 -0.038 0.000 1.294 195 L HN 1.168 nan 8.230 nan 0.000 0.405 196 S N 3.392 119.070 115.700 -0.036 0.000 2.599 196 S HA 1.071 5.541 4.470 -0.000 0.000 0.287 196 S C -0.722 173.866 174.600 -0.021 0.000 1.105 196 S CA -0.059 58.119 58.200 -0.036 0.000 0.899 196 S CB 2.125 65.307 63.200 -0.030 0.000 1.100 196 S HN 1.566 nan 8.310 nan 0.000 0.482 197 A N 1.061 123.874 122.820 -0.012 0.000 2.586 197 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 197 A C -1.611 175.986 177.584 0.022 0.000 1.062 197 A CA -0.850 51.189 52.037 0.004 0.000 0.666 197 A CB 0.565 19.567 19.000 0.003 0.000 1.281 197 A HN 0.864 nan 8.150 nan 0.000 0.421 198 I N 0.961 121.546 120.570 0.025 0.000 2.353 198 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 198 I C -0.766 175.376 176.117 0.042 0.000 0.992 198 I CA -0.462 60.859 61.300 0.036 0.000 1.268 198 I CB 1.363 39.378 38.000 0.025 0.000 1.387 198 I HN 0.482 nan 8.210 nan 0.000 0.478 199 L N 8.058 129.316 121.223 0.058 0.000 2.295 199 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 199 L C -1.629 175.259 176.870 0.029 0.000 1.035 199 L CA -1.424 53.449 54.840 0.054 0.000 0.806 199 L CB 0.995 43.106 42.059 0.085 0.000 1.214 199 L HN 0.371 nan 8.230 nan 0.000 0.426 200 P HA -0.150 nan 4.420 nan 0.000 0.216 200 P C 0.977 178.277 177.300 0.001 0.000 1.153 200 P CA 1.595 64.701 63.100 0.011 0.000 0.858 200 P CB 0.252 31.958 31.700 0.011 0.000 0.789 201 G N -0.947 107.850 108.800 -0.006 0.000 2.154 201 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.186 201 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.186 201 G C 0.247 175.133 174.900 -0.025 0.000 1.000 201 G CA 0.304 45.390 45.100 -0.024 0.000 0.664 201 G HN 0.471 nan 8.290 nan 0.000 0.513 202 D N 0.106 120.498 120.400 -0.014 0.000 2.319 202 D HA 0.380 5.020 4.640 -0.000 0.000 0.230 202 D C 0.648 176.940 176.300 -0.014 0.000 1.094 202 D CA 0.050 54.043 54.000 -0.011 0.000 0.856 202 D CB -0.150 40.649 40.800 -0.001 0.000 0.915 202 D HN 0.555 nan 8.370 nan 0.000 0.517 203 I N -1.458 119.096 120.570 -0.026 0.000 2.722 203 I HA 0.573 4.743 4.170 -0.000 0.000 0.292 203 I C -0.347 175.730 176.117 -0.067 0.000 1.267 203 I CA -2.174 59.108 61.300 -0.031 0.000 1.036 203 I CB 1.403 39.396 38.000 -0.012 0.000 1.281 203 I HN -0.057 nan 8.210 nan 0.000 0.423 204 A N 3.522 126.299 122.820 -0.072 0.000 2.462 204 A HA 0.327 4.647 4.320 -0.000 0.000 0.243 204 A C 0.997 178.484 177.584 -0.161 0.000 1.076 204 A CA -0.028 51.942 52.037 -0.111 0.000 0.773 204 A CB 0.059 19.009 19.000 -0.083 0.000 1.010 204 A HN 0.906 nan 8.150 nan 0.000 0.493 205 E N 1.150 121.172 120.200 -0.297 0.000 2.150 205 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 205 E C 0.765 177.239 176.600 -0.210 0.000 0.985 205 E CA 1.623 57.712 56.400 -0.517 0.000 0.814 205 E CB -0.117 28.879 29.700 -1.174 0.000 0.752 205 E HN 0.850 nan 8.360 nan 0.000 0.466 206 D N 1.006 121.324 120.400 -0.137 0.000 2.182 206 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 206 D C 1.368 177.649 176.300 -0.032 0.000 0.986 206 D CA 1.107 55.079 54.000 -0.048 0.000 0.847 206 D CB -0.084 40.685 40.800 -0.051 0.000 0.942 206 D HN 0.069 nan 8.370 nan 0.000 0.467 207 D N -0.074 120.298 120.400 -0.046 0.000 2.144 207 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 207 D C 2.136 178.423 176.300 -0.021 0.000 0.978 207 D CA 0.440 54.418 54.000 -0.037 0.000 0.833 207 D CB -0.124 40.657 40.800 -0.031 0.000 0.961 207 D HN 0.256 nan 8.370 nan 0.000 0.470 208 I N 0.654 121.236 120.570 0.021 0.000 2.179 208 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 208 I C 2.242 178.400 176.117 0.068 0.000 1.088 208 I CA 1.082 62.432 61.300 0.084 0.000 1.357 208 I CB -0.465 37.676 38.000 0.236 0.000 1.051 208 I HN -0.021 nan 8.210 nan 0.000 0.409 209 T N 0.923 115.547 114.554 0.116 0.000 2.720 209 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 209 T C 2.021 176.691 174.700 -0.050 0.000 1.037 209 T CA 1.621 63.762 62.100 0.067 0.000 1.144 209 T CB -0.340 68.598 68.868 0.116 0.000 0.864 209 T HN 0.501 nan 8.240 nan 0.000 0.444 210 A N 0.678 123.442 122.820 -0.093 0.000 1.930 210 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 210 A C 2.580 179.903 177.584 -0.435 0.000 1.175 210 A CA 1.275 53.188 52.037 -0.207 0.000 0.627 210 A CB -0.838 18.062 19.000 -0.167 0.000 0.815 210 A HN 0.371 nan 8.150 nan 0.000 0.443 211 V N -0.440 119.265 119.914 -0.350 0.000 2.323 211 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 211 V C 2.423 178.337 176.094 -0.300 0.000 1.041 211 V CA 1.594 63.615 62.300 -0.465 0.000 1.025 211 V CB -0.710 31.031 31.823 -0.136 0.000 0.656 211 V HN 0.455 nan 8.190 nan 0.000 0.451 212 L N -0.391 120.757 121.223 -0.126 0.000 2.127 212 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 212 L C 2.277 179.122 176.870 -0.042 0.000 1.089 212 L CA 1.608 56.421 54.840 -0.044 0.000 0.757 212 L CB -1.211 40.830 42.059 -0.030 0.000 0.899 212 L HN 0.385 nan 8.230 nan 0.000 0.434 213 C N -1.233 118.004 119.300 -0.106 0.000 2.485 213 C HA -0.087 4.373 4.460 -0.000 0.000 0.283 213 C C 2.581 177.590 174.990 0.031 0.000 1.478 213 C CA -0.081 58.904 59.018 -0.054 0.000 1.741 213 C CB -1.817 25.883 27.740 -0.067 0.000 1.675 213 C HN 0.432 nan 8.230 nan 0.000 0.573 214 F N -0.424 119.536 119.950 0.017 0.000 2.365 214 F HA -0.099 4.428 4.527 -0.001 0.000 0.300 214 F C 2.117 177.924 175.800 0.011 0.000 1.090 214 F CA 0.813 58.823 58.000 0.016 0.000 1.408 214 F CB 0.177 39.190 39.000 0.022 0.000 1.060 214 F HN 0.103 nan 8.300 nan 0.000 0.534 215 V N -0.315 119.713 119.914 0.190 0.000 3.013 215 V HA 0.100 4.219 4.120 -0.000 0.000 0.238 215 V C 0.594 176.724 176.094 0.059 0.000 1.161 215 V CA 0.388 62.752 62.300 0.107 0.000 1.170 215 V CB 0.491 32.367 31.823 0.088 0.000 0.917 215 V HN 0.074 nan 8.190 nan 0.000 0.478 216 I N -2.843 117.751 120.570 0.040 0.000 3.436 216 I HA 0.688 4.858 4.170 -0.000 0.000 0.300 216 I C -0.652 175.471 176.117 0.010 0.000 1.131 216 I CA -0.973 60.337 61.300 0.016 0.000 1.001 216 I CB 1.495 39.493 38.000 -0.003 0.000 1.305 216 I HN -0.125 nan 8.210 nan 0.000 0.494 217 E N 0.772 120.971 120.200 -0.001 0.000 2.250 217 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 217 E C 0.654 177.246 176.600 -0.014 0.000 1.018 217 E CA -0.476 55.922 56.400 -0.003 0.000 0.873 217 E CB 1.790 31.489 29.700 -0.002 0.000 1.134 217 E HN 0.724 nan 8.360 nan 0.000 0.403 218 A N 1.985 124.799 122.820 -0.010 0.000 1.972 218 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 218 A C 1.334 178.907 177.584 -0.018 0.000 1.169 218 A CA 1.991 54.021 52.037 -0.011 0.000 0.635 218 A CB -0.496 18.504 19.000 -0.000 0.000 0.810 218 A HN 0.612 nan 8.150 nan 0.000 0.446 219 D N -0.491 119.899 120.400 -0.016 0.000 2.378 219 D HA -0.114 4.526 4.640 -0.000 0.000 0.227 219 D C 1.356 177.636 176.300 -0.033 0.000 1.012 219 D CA 0.818 54.806 54.000 -0.019 0.000 0.905 219 D CB -0.546 40.247 40.800 -0.012 0.000 0.895 219 D HN 0.599 nan 8.370 nan 0.000 0.532 220 Q N -0.345 119.430 119.800 -0.041 0.000 2.360 220 Q HA 0.303 4.643 4.340 -0.000 0.000 0.202 220 Q C 0.030 175.975 176.000 -0.091 0.000 0.915 220 Q CA 0.076 55.847 55.803 -0.054 0.000 0.943 220 Q CB 0.788 29.500 28.738 -0.043 0.000 1.064 220 Q HN 0.378 nan 8.270 nan 0.000 0.511 221 I N 0.497 120.999 120.570 -0.114 0.000 2.406 221 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 221 I C -0.507 175.462 176.117 -0.246 0.000 0.999 221 I CA -0.489 60.683 61.300 -0.214 0.000 1.124 221 I CB 2.222 40.091 38.000 -0.217 0.000 1.289 221 I HN -0.210 nan 8.210 nan 0.000 0.441 222 T N 5.652 120.004 114.554 -0.336 0.000 2.848 222 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 222 T C -0.748 173.739 174.700 -0.355 0.000 0.995 222 T CA -0.472 61.484 62.100 -0.240 0.000 0.970 222 T CB 1.140 69.939 68.868 -0.114 0.000 0.976 222 T HN 0.130 nan 8.240 nan 0.000 0.441 223 F N 2.274 122.217 119.950 -0.011 0.000 2.508 223 F HA 0.611 5.138 4.527 -0.000 0.000 0.325 223 F C 0.603 176.398 175.800 -0.008 0.000 1.090 223 F CA -0.775 57.219 58.000 -0.010 0.000 0.945 223 F CB 1.788 40.781 39.000 -0.012 0.000 1.156 223 F HN 0.617 nan 8.300 nan 0.000 0.463 224 E N -0.189 120.126 120.200 0.192 0.000 2.407 224 E HA 0.376 4.726 4.350 -0.000 0.000 0.279 224 E C -1.715 174.932 176.600 0.078 0.000 1.012 224 E CA -1.179 55.282 56.400 0.102 0.000 0.800 224 E CB 1.506 31.240 29.700 0.057 0.000 1.276 224 E HN 0.332 nan 8.360 nan 0.000 0.452 225 T N 1.498 116.082 114.554 0.049 0.000 2.834 225 T HA 0.230 4.580 4.350 -0.000 0.000 0.298 225 T C 0.327 175.043 174.700 0.028 0.000 0.966 225 T CA -0.505 61.615 62.100 0.033 0.000 1.141 225 T CB 0.989 69.869 68.868 0.021 0.000 0.905 225 T HN 0.420 nan 8.240 nan 0.000 0.535 226 V N 0.000 119.929 119.914 0.026 0.000 0.000 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 226 V CA 0.000 62.312 62.300 0.020 0.000 0.000 226 V CB 0.000 31.835 31.823 0.020 0.000 0.000 226 V HN 0.000 nan 8.190 nan 0.000 0.000