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 1a0o_1_F DATA FIRST_RESID 159 DATA SEQUENCE PRRIILSRLK AGEVDLLEEE LGHLTTLTDV VKGADSLSAI LPGDIAEDDI DATA SEQUENCE TAVLCFVIEA DQITFETVE 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 P HA 0.000 nan 4.420 nan 0.000 0.000 159 P C 0.000 177.317 177.300 0.029 0.000 0.000 159 P CA 0.000 63.111 63.100 0.018 0.000 0.000 159 P CB 0.000 31.710 31.700 0.017 0.000 0.000 160 R N 0.069 120.597 120.500 0.048 0.000 2.912 160 R HA 0.842 5.183 4.340 0.000 0.000 0.262 160 R C -0.078 176.280 176.300 0.097 0.000 1.057 160 R CA -0.933 55.213 56.100 0.077 0.000 0.981 160 R CB 2.527 32.888 30.300 0.101 0.000 1.201 160 R HN 0.714 nan 8.270 nan 0.000 0.484 161 R N 1.590 122.153 120.500 0.104 0.000 2.445 161 R HA 0.401 4.741 4.340 0.000 0.000 0.308 161 R C -0.766 175.561 176.300 0.045 0.000 0.961 161 R CA -0.479 55.659 56.100 0.064 0.000 0.862 161 R CB 1.087 31.404 30.300 0.027 0.000 1.144 161 R HN 0.517 nan 8.270 nan 0.000 0.447 162 I N 6.141 126.693 120.570 -0.030 0.000 2.385 162 I HA 0.338 4.508 4.170 0.000 0.000 0.294 162 I C -0.647 175.349 176.117 -0.203 0.000 0.988 162 I CA -0.928 60.235 61.300 -0.228 0.000 1.265 162 I CB 1.463 39.352 38.000 -0.186 0.000 1.388 162 I HN 0.720 nan 8.210 nan 0.000 0.480 163 I N 8.076 128.478 120.570 -0.281 0.000 2.468 163 I HA 0.297 4.467 4.170 0.000 0.000 0.284 163 I C -0.876 175.129 176.117 -0.187 0.000 1.038 163 I CA -0.467 60.727 61.300 -0.177 0.000 1.083 163 I CB 1.626 39.551 38.000 -0.124 0.000 1.223 163 I HN 0.253 nan 8.210 nan 0.000 0.443 164 L N 5.970 127.111 121.223 -0.138 0.000 2.298 164 L HA 0.578 4.918 4.340 0.000 0.000 0.284 164 L C -0.166 176.660 176.870 -0.073 0.000 1.013 164 L CA -0.367 54.406 54.840 -0.111 0.000 0.824 164 L CB 1.463 43.465 42.059 -0.095 0.000 1.221 164 L HN 0.541 nan 8.230 nan 0.000 0.418 165 S N 2.031 117.694 115.700 -0.062 0.000 2.607 165 S HA 0.652 5.122 4.470 0.000 0.000 0.303 165 S C 0.069 174.650 174.600 -0.031 0.000 1.086 165 S CA -0.986 57.189 58.200 -0.043 0.000 0.995 165 S CB 2.179 65.355 63.200 -0.040 0.000 1.084 165 S HN 0.682 nan 8.310 nan 0.000 0.507 166 R N -0.171 120.315 120.500 -0.023 0.000 3.407 166 R HA -0.108 4.232 4.340 0.000 0.000 0.277 166 R C -0.928 175.364 176.300 -0.014 0.000 1.119 166 R CA 0.118 56.209 56.100 -0.016 0.000 0.750 166 R CB -1.940 28.352 30.300 -0.014 0.000 1.258 166 R HN 0.657 nan 8.270 nan 0.000 0.432 167 L N 0.498 121.712 121.223 -0.015 0.000 2.439 167 L HA 0.301 4.641 4.340 0.000 0.000 0.261 167 L C 1.187 178.052 176.870 -0.007 0.000 1.153 167 L CA -0.079 54.755 54.840 -0.011 0.000 0.808 167 L CB 0.774 42.825 42.059 -0.015 0.000 1.126 167 L HN 0.106 nan 8.230 nan 0.000 0.460 168 K N 0.698 121.096 120.400 -0.003 0.000 2.720 168 K HA 0.591 4.911 4.320 0.000 0.000 0.281 168 K C -0.270 176.329 176.600 -0.002 0.000 1.019 168 K CA -0.868 55.419 56.287 -0.002 0.000 1.088 168 K CB 0.449 32.950 32.500 0.002 0.000 1.449 168 K HN 0.633 nan 8.250 nan 0.000 0.542 169 A N 0.390 123.209 122.820 -0.001 0.000 2.524 169 A HA 0.360 4.680 4.320 0.000 0.000 0.250 169 A C 1.120 178.704 177.584 0.000 0.000 1.078 169 A CA 0.843 52.879 52.037 -0.001 0.000 0.761 169 A CB -1.217 17.782 19.000 -0.000 0.000 1.012 169 A HN 0.835 nan 8.150 nan 0.000 0.500 170 G N 1.845 110.644 108.800 -0.001 0.000 2.353 170 G HA2 -0.359 3.601 3.960 0.000 0.000 0.258 170 G HA3 -0.359 3.601 3.960 0.000 0.000 0.258 170 G C 0.875 175.775 174.900 -0.000 0.000 1.013 170 G CA 0.903 46.002 45.100 -0.001 0.000 0.622 170 G HN 0.812 nan 8.290 nan 0.000 0.535 171 E N 0.222 120.422 120.200 0.001 0.000 2.219 171 E HA -0.105 4.245 4.350 0.000 0.000 0.198 171 E C 2.577 179.175 176.600 -0.004 0.000 0.998 171 E CA 1.338 57.739 56.400 0.002 0.000 0.818 171 E CB -0.140 29.561 29.700 0.003 0.000 0.741 171 E HN 0.554 nan 8.360 nan 0.000 0.477 172 V N 1.600 121.509 119.914 -0.009 0.000 2.237 172 V HA -0.261 3.859 4.120 0.000 0.000 0.245 172 V C 1.974 178.058 176.094 -0.016 0.000 1.046 172 V CA 1.973 64.264 62.300 -0.015 0.000 1.007 172 V CB -0.460 31.354 31.823 -0.015 0.000 0.638 172 V HN 0.192 nan 8.190 nan 0.000 0.445 173 D N -0.036 120.357 120.400 -0.013 0.000 2.123 173 D HA -0.171 4.469 4.640 0.000 0.000 0.196 173 D C 2.057 178.347 176.300 -0.017 0.000 0.992 173 D CA 1.618 55.609 54.000 -0.015 0.000 0.833 173 D CB -0.208 40.586 40.800 -0.009 0.000 0.954 173 D HN 0.338 nan 8.370 nan 0.000 0.455 174 L N 0.958 122.176 121.223 -0.008 0.000 1.989 174 L HA -0.157 4.183 4.340 0.000 0.000 0.211 174 L C 2.269 179.133 176.870 -0.010 0.000 1.071 174 L CA 1.573 56.412 54.840 -0.001 0.000 0.749 174 L CB -0.933 41.134 42.059 0.013 0.000 0.890 174 L HN 0.014 nan 8.230 nan 0.000 0.431 175 L N -0.403 120.816 121.223 -0.008 0.000 2.131 175 L HA -0.207 4.133 4.340 0.000 0.000 0.210 175 L C 2.661 179.509 176.870 -0.037 0.000 1.092 175 L CA 1.625 56.458 54.840 -0.012 0.000 0.759 175 L CB -0.607 41.446 42.059 -0.011 0.000 0.903 175 L HN 0.527 nan 8.230 nan 0.000 0.435 176 E N 0.359 120.533 120.200 -0.043 0.000 2.051 176 E HA -0.296 4.054 4.350 0.000 0.000 0.192 176 E C 2.087 178.629 176.600 -0.097 0.000 0.991 176 E CA 1.429 57.796 56.400 -0.055 0.000 0.799 176 E CB 0.000 29.675 29.700 -0.043 0.000 0.748 176 E HN 0.458 nan 8.360 nan 0.000 0.449 177 E N 0.061 120.193 120.200 -0.113 0.000 2.077 177 E HA -0.228 4.122 4.350 0.000 0.000 0.193 177 E C 1.934 178.273 176.600 -0.436 0.000 0.989 177 E CA 1.054 57.325 56.400 -0.215 0.000 0.800 177 E CB 0.088 29.715 29.700 -0.123 0.000 0.746 177 E HN 0.225 nan 8.360 nan 0.000 0.452 178 E N 0.728 120.796 120.200 -0.221 0.000 2.077 178 E HA -0.154 4.196 4.350 0.000 0.000 0.193 178 E C 2.352 178.890 176.600 -0.102 0.000 0.989 178 E CA 0.652 56.981 56.400 -0.118 0.000 0.800 178 E CB -0.315 29.420 29.700 0.058 0.000 0.746 178 E HN 0.386 nan 8.360 nan 0.000 0.452 179 L N 0.146 121.324 121.223 -0.076 0.000 2.083 179 L HA -0.115 4.225 4.340 0.000 0.000 0.209 179 L C 2.447 179.290 176.870 -0.046 0.000 1.083 179 L CA 1.225 56.048 54.840 -0.028 0.000 0.752 179 L CB -0.749 41.299 42.059 -0.018 0.000 0.899 179 L HN 0.199 nan 8.230 nan 0.000 0.433 180 G N -1.188 107.534 108.800 -0.131 0.000 2.462 180 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 180 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 180 G C 1.258 176.141 174.900 -0.028 0.000 1.121 180 G CA 0.471 45.509 45.100 -0.104 0.000 0.758 180 G HN 0.400 nan 8.290 nan 0.000 0.559 181 H N -0.046 119.043 119.070 0.032 0.000 2.495 181 H HA 0.129 4.685 4.556 0.000 0.000 0.287 181 H C 2.380 177.729 175.328 0.034 0.000 1.033 181 H CA 0.656 56.725 56.048 0.034 0.000 1.307 181 H CB 0.048 29.837 29.762 0.045 0.000 1.401 181 H HN 0.368 nan 8.280 nan 0.000 0.555 182 L N -1.282 120.020 121.223 0.133 0.000 2.470 182 L HA 0.175 4.515 4.340 0.000 0.000 0.219 182 L C 0.853 177.758 176.870 0.059 0.000 1.071 182 L CA 0.373 55.267 54.840 0.089 0.000 0.850 182 L CB 0.633 42.739 42.059 0.077 0.000 1.040 182 L HN 0.065 nan 8.230 nan 0.000 0.475 183 T N -1.793 112.789 114.554 0.047 0.000 2.663 183 T HA 0.204 4.554 4.350 0.000 0.000 0.305 183 T C -1.121 173.594 174.700 0.024 0.000 1.660 183 T CA -0.433 61.688 62.100 0.035 0.000 0.976 183 T CB 1.515 70.404 68.868 0.036 0.000 1.705 183 T HN -0.155 nan 8.240 nan 0.000 0.494 184 T N 2.561 117.128 114.554 0.021 0.000 2.856 184 T HA 0.633 4.983 4.350 0.000 0.000 0.292 184 T C -0.735 173.973 174.700 0.014 0.000 0.980 184 T CA -0.305 61.803 62.100 0.015 0.000 1.091 184 T CB 0.443 69.320 68.868 0.014 0.000 0.936 184 T HN 0.318 nan 8.240 nan 0.000 0.503 185 L N 3.014 124.241 121.223 0.006 0.000 2.322 185 L HA 0.463 4.803 4.340 0.000 0.000 0.281 185 L C 1.169 178.040 176.870 0.003 0.000 1.014 185 L CA 0.104 54.947 54.840 0.005 0.000 0.815 185 L CB 1.812 43.868 42.059 -0.005 0.000 1.247 185 L HN 0.720 nan 8.230 nan 0.000 0.421 186 T N -0.404 114.153 114.554 0.005 0.000 3.234 186 T HA 0.073 4.423 4.350 0.000 0.000 0.235 186 T C -0.015 174.685 174.700 0.001 0.000 0.971 186 T CA 0.241 62.343 62.100 0.004 0.000 1.292 186 T CB 0.077 68.949 68.868 0.006 0.000 0.994 186 T HN 0.398 nan 8.240 nan 0.000 0.412 187 D N 2.976 123.377 120.400 0.001 0.000 2.631 187 D HA 0.294 4.934 4.640 0.000 0.000 0.227 187 D C -0.840 175.456 176.300 -0.006 0.000 1.146 187 D CA -0.143 53.855 54.000 -0.002 0.000 1.009 187 D CB -0.272 40.528 40.800 -0.001 0.000 1.057 187 D HN 0.013 nan 8.370 nan 0.000 0.509 188 V N 2.476 122.385 119.914 -0.008 0.000 2.470 188 V HA 0.156 4.276 4.120 0.000 0.000 0.276 188 V C 0.426 176.512 176.094 -0.013 0.000 1.040 188 V CA -0.468 61.824 62.300 -0.013 0.000 1.008 188 V CB 1.334 33.149 31.823 -0.014 0.000 0.990 188 V HN 0.113 nan 8.190 nan 0.000 0.477 189 V N 5.379 125.283 119.914 -0.017 0.000 2.325 189 V HA 0.372 4.492 4.120 0.000 0.000 0.280 189 V C -0.016 176.067 176.094 -0.020 0.000 1.016 189 V CA -0.970 61.320 62.300 -0.017 0.000 0.818 189 V CB 0.848 32.661 31.823 -0.017 0.000 1.019 189 V HN 0.810 nan 8.190 nan 0.000 0.434 190 K N 3.330 123.720 120.400 -0.017 0.000 2.264 190 K HA 0.660 4.980 4.320 0.000 0.000 0.277 190 K C 0.401 176.992 176.600 -0.015 0.000 1.067 190 K CA -0.080 56.197 56.287 -0.017 0.000 0.900 190 K CB 1.613 34.103 32.500 -0.016 0.000 1.124 190 K HN 0.866 nan 8.250 nan 0.000 0.469 191 G N 1.910 110.700 108.800 -0.017 0.000 2.760 191 G HA2 0.495 4.455 3.960 0.000 0.000 0.285 191 G HA3 0.495 4.455 3.960 0.000 0.000 0.285 191 G C 0.520 175.411 174.900 -0.014 0.000 1.496 191 G CA -0.060 45.032 45.100 -0.014 0.000 1.026 191 G HN 0.645 nan 8.290 nan 0.000 0.536 192 A N 2.783 125.596 122.820 -0.011 0.000 5.017 192 A HA -0.345 3.975 4.320 0.000 0.000 0.368 192 A C 1.687 179.265 177.584 -0.011 0.000 1.562 192 A CA 2.433 54.464 52.037 -0.010 0.000 0.699 192 A CB -1.362 17.632 19.000 -0.009 0.000 1.542 192 A HN 1.111 nan 8.150 nan 0.000 0.438 193 D N 0.014 120.407 120.400 -0.012 0.000 2.491 193 D HA 0.389 5.029 4.640 0.000 0.000 0.228 193 D C 0.216 176.505 176.300 -0.019 0.000 1.183 193 D CA 0.900 54.892 54.000 -0.014 0.000 0.827 193 D CB -0.293 40.500 40.800 -0.012 0.000 0.989 193 D HN 1.014 nan 8.370 nan 0.000 0.494 194 S N -0.434 115.253 115.700 -0.021 0.000 2.588 194 S HA 0.653 5.123 4.470 0.000 0.000 0.269 194 S C -1.315 173.266 174.600 -0.031 0.000 1.157 194 S CA -1.032 57.151 58.200 -0.029 0.000 0.824 194 S CB 2.485 65.668 63.200 -0.029 0.000 1.126 194 S HN 0.152 nan 8.310 nan 0.000 0.464 195 L N 0.957 122.156 121.223 -0.041 0.000 2.505 195 L HA 0.881 5.221 4.340 0.000 0.000 0.259 195 L C -1.242 175.595 176.870 -0.055 0.000 0.952 195 L CA 0.211 55.026 54.840 -0.042 0.000 0.840 195 L CB 2.121 44.155 42.059 -0.042 0.000 1.358 195 L HN 1.276 nan 8.230 nan 0.000 0.409 196 S N 2.833 118.504 115.700 -0.047 0.000 2.556 196 S HA 1.054 5.524 4.470 0.000 0.000 0.271 196 S C -1.030 173.548 174.600 -0.036 0.000 1.135 196 S CA -0.070 58.099 58.200 -0.052 0.000 0.858 196 S CB 1.788 64.961 63.200 -0.045 0.000 1.114 196 S HN 1.735 nan 8.310 nan 0.000 0.468 197 A N 1.355 124.156 122.820 -0.032 0.000 2.608 197 A HA 0.702 5.022 4.320 0.000 0.000 0.292 197 A C -1.527 176.058 177.584 0.002 0.000 1.066 197 A CA -0.875 51.154 52.037 -0.014 0.000 0.676 197 A CB 0.758 19.750 19.000 -0.013 0.000 1.277 197 A HN 0.909 nan 8.150 nan 0.000 0.413 198 I N 1.709 122.284 120.570 0.009 0.000 2.304 198 I HA 0.389 4.559 4.170 0.000 0.000 0.291 198 I C -0.946 175.188 176.117 0.028 0.000 1.018 198 I CA -0.552 60.761 61.300 0.021 0.000 1.260 198 I CB 1.010 39.019 38.000 0.016 0.000 1.390 198 I HN 0.522 nan 8.210 nan 0.000 0.475 199 L N 6.483 127.733 121.223 0.046 0.000 2.341 199 L HA 0.755 5.095 4.340 0.000 0.000 0.278 199 L C -2.740 174.156 176.870 0.043 0.000 1.005 199 L CA -2.235 52.633 54.840 0.047 0.000 0.818 199 L CB 0.268 42.368 42.059 0.068 0.000 1.259 199 L HN 0.208 nan 8.230 nan 0.000 0.418 200 P HA 0.158 nan 4.420 nan 0.000 0.270 200 P C 0.671 177.982 177.300 0.017 0.000 1.227 200 P CA -0.064 63.048 63.100 0.020 0.000 0.788 200 P CB 0.523 32.232 31.700 0.016 0.000 0.926 201 G N 0.949 109.753 108.800 0.007 0.000 3.180 201 G HA2 -0.051 3.909 3.960 0.000 0.000 0.252 201 G HA3 -0.051 3.909 3.960 0.000 0.000 0.252 201 G C 0.311 175.206 174.900 -0.007 0.000 0.871 201 G CA -0.087 45.010 45.100 -0.005 0.000 1.979 201 G HN 0.345 nan 8.290 nan 0.000 0.624 202 D N 0.883 121.283 120.400 0.000 0.000 2.125 202 D HA 0.066 4.706 4.640 0.000 0.000 0.266 202 D C 2.043 178.338 176.300 -0.008 0.000 1.124 202 D CA 0.649 54.649 54.000 0.001 0.000 0.913 202 D CB -0.574 40.233 40.800 0.012 0.000 0.964 202 D HN 0.284 nan 8.370 nan 0.000 0.370 203 I N 1.115 121.684 120.570 -0.002 0.000 2.618 203 I HA 0.481 4.651 4.170 0.000 0.000 0.284 203 I C 0.892 176.982 176.117 -0.045 0.000 1.146 203 I CA -0.719 60.573 61.300 -0.012 0.000 1.425 203 I CB -0.736 37.267 38.000 0.006 0.000 1.383 203 I HN 0.256 nan 8.210 nan 0.000 0.562 204 A N 4.013 126.796 122.820 -0.060 0.000 2.498 204 A HA 0.289 4.610 4.320 0.000 0.000 0.239 204 A C 1.111 178.602 177.584 -0.156 0.000 1.068 204 A CA 0.299 52.274 52.037 -0.102 0.000 0.766 204 A CB -0.260 18.690 19.000 -0.083 0.000 1.003 204 A HN 0.983 nan 8.150 nan 0.000 0.497 205 E N 1.485 121.515 120.200 -0.283 0.000 2.171 205 E HA -0.255 4.095 4.350 0.000 0.000 0.197 205 E C 0.771 177.205 176.600 -0.276 0.000 0.997 205 E CA 1.862 57.956 56.400 -0.510 0.000 0.810 205 E CB -0.112 29.056 29.700 -0.885 0.000 0.738 205 E HN 0.866 nan 8.360 nan 0.000 0.467 206 D N 0.539 120.836 120.400 -0.172 0.000 2.144 206 D HA -0.140 4.500 4.640 0.000 0.000 0.199 206 D C 1.479 177.740 176.300 -0.066 0.000 0.984 206 D CA 1.232 55.175 54.000 -0.095 0.000 0.834 206 D CB 0.072 40.826 40.800 -0.076 0.000 0.955 206 D HN 0.105 nan 8.370 nan 0.000 0.465 207 D N 0.007 120.369 120.400 -0.065 0.000 2.103 207 D HA -0.095 4.545 4.640 0.000 0.000 0.199 207 D C 2.146 178.427 176.300 -0.031 0.000 0.978 207 D CA 0.384 54.356 54.000 -0.048 0.000 0.829 207 D CB -0.191 40.588 40.800 -0.034 0.000 0.981 207 D HN 0.188 nan 8.370 nan 0.000 0.464 208 I N 1.477 122.048 120.570 0.002 0.000 2.194 208 I HA -0.236 3.934 4.170 0.000 0.000 0.246 208 I C 2.177 178.348 176.117 0.090 0.000 1.093 208 I CA 1.299 62.647 61.300 0.080 0.000 1.355 208 I CB -1.341 36.785 38.000 0.209 0.000 1.046 208 I HN 0.036 nan 8.210 nan 0.000 0.413 209 T N 1.327 115.942 114.554 0.102 0.000 2.674 209 T HA -0.115 4.235 4.350 0.000 0.000 0.265 209 T C 2.118 176.796 174.700 -0.036 0.000 1.039 209 T CA 1.598 63.748 62.100 0.084 0.000 1.150 209 T CB -0.461 68.466 68.868 0.100 0.000 0.864 209 T HN 0.453 nan 8.240 nan 0.000 0.427 210 A N 1.344 124.111 122.820 -0.088 0.000 1.873 210 A HA -0.122 4.198 4.320 0.000 0.000 0.218 210 A C 2.662 180.005 177.584 -0.402 0.000 1.193 210 A CA 2.172 54.093 52.037 -0.193 0.000 0.629 210 A CB -1.285 17.615 19.000 -0.167 0.000 0.826 210 A HN 0.438 nan 8.150 nan 0.000 0.447 211 V N -0.344 119.344 119.914 -0.377 0.000 2.515 211 V HA -0.125 3.995 4.120 0.000 0.000 0.250 211 V C 2.131 178.047 176.094 -0.297 0.000 1.058 211 V CA 1.988 63.954 62.300 -0.556 0.000 1.064 211 V CB -0.474 31.234 31.823 -0.191 0.000 0.675 211 V HN 0.515 nan 8.190 nan 0.000 0.461 212 L N -0.262 120.891 121.223 -0.117 0.000 2.201 212 L HA -0.134 4.206 4.340 0.000 0.000 0.212 212 L C 2.542 179.402 176.870 -0.018 0.000 1.105 212 L CA 1.591 56.418 54.840 -0.021 0.000 0.775 212 L CB -0.745 41.313 42.059 -0.001 0.000 0.913 212 L HN 0.439 nan 8.230 nan 0.000 0.440 213 C N -0.567 118.682 119.300 -0.085 0.000 2.511 213 C HA -0.074 4.386 4.460 0.000 0.000 0.277 213 C C 2.427 177.445 174.990 0.047 0.000 1.451 213 C CA -0.261 58.735 59.018 -0.037 0.000 1.735 213 C CB -1.471 26.232 27.740 -0.061 0.000 1.704 213 C HN 0.381 nan 8.230 nan 0.000 0.571 214 F N 0.883 120.847 119.950 0.024 0.000 2.234 214 F HA -0.066 4.461 4.527 0.000 0.000 0.299 214 F C 2.141 177.951 175.800 0.018 0.000 1.087 214 F CA 1.314 59.327 58.000 0.022 0.000 1.340 214 F CB -0.623 38.393 39.000 0.027 0.000 1.031 214 F HN 0.135 nan 8.300 nan 0.000 0.500 215 V N -0.244 119.796 119.914 0.209 0.000 2.599 215 V HA 0.096 4.216 4.120 0.000 0.000 0.237 215 V C 1.017 177.153 176.094 0.071 0.000 1.081 215 V CA 0.560 62.930 62.300 0.117 0.000 1.107 215 V CB -0.401 31.478 31.823 0.094 0.000 0.808 215 V HN 0.077 nan 8.190 nan 0.000 0.486 216 I N -2.123 118.478 120.570 0.052 0.000 3.204 216 I HA 0.623 4.793 4.170 0.000 0.000 0.313 216 I C -0.056 176.074 176.117 0.021 0.000 1.082 216 I CA -0.753 60.563 61.300 0.027 0.000 1.033 216 I CB 1.011 39.016 38.000 0.008 0.000 1.304 216 I HN -0.059 nan 8.210 nan 0.000 0.536 217 E N 0.980 121.187 120.200 0.011 0.000 2.319 217 E HA 0.349 4.699 4.350 0.000 0.000 0.268 217 E C 0.702 177.303 176.600 0.002 0.000 1.050 217 E CA -0.018 56.387 56.400 0.009 0.000 0.878 217 E CB 1.814 31.518 29.700 0.008 0.000 1.066 217 E HN 0.731 nan 8.360 nan 0.000 0.406 218 A N 3.079 125.903 122.820 0.006 0.000 1.883 218 A HA -0.251 4.070 4.320 0.000 0.000 0.217 218 A C 1.450 179.039 177.584 0.007 0.000 1.186 218 A CA 2.237 54.280 52.037 0.010 0.000 0.624 218 A CB -0.709 18.300 19.000 0.015 0.000 0.822 218 A HN 0.701 nan 8.150 nan 0.000 0.444 219 D N 0.589 120.992 120.400 0.005 0.000 2.228 219 D HA -0.264 4.376 4.640 0.000 0.000 0.203 219 D C 1.605 177.899 176.300 -0.011 0.000 0.988 219 D CA 1.505 55.506 54.000 0.001 0.000 0.864 219 D CB -0.741 40.060 40.800 0.002 0.000 0.928 219 D HN 0.768 nan 8.370 nan 0.000 0.469 220 Q N 0.344 120.133 119.800 -0.019 0.000 2.217 220 Q HA 0.212 4.552 4.340 0.000 0.000 0.226 220 Q C -0.140 175.820 176.000 -0.066 0.000 0.875 220 Q CA -0.208 55.574 55.803 -0.035 0.000 0.974 220 Q CB -0.120 28.601 28.738 -0.028 0.000 1.079 220 Q HN 0.331 nan 8.270 nan 0.000 0.463 221 I N 1.494 122.019 120.570 -0.075 0.000 2.418 221 I HA 0.352 4.522 4.170 0.000 0.000 0.287 221 I C -0.730 175.279 176.117 -0.181 0.000 1.008 221 I CA -0.685 60.520 61.300 -0.160 0.000 1.104 221 I CB 2.252 40.181 38.000 -0.120 0.000 1.264 221 I HN -0.012 nan 8.210 nan 0.000 0.438 222 T N 5.370 119.746 114.554 -0.297 0.000 2.881 222 T HA 0.587 4.937 4.350 0.000 0.000 0.290 222 T C -0.743 173.739 174.700 -0.363 0.000 1.000 222 T CA -0.536 61.443 62.100 -0.202 0.000 0.978 222 T CB 1.242 70.051 68.868 -0.098 0.000 0.997 222 T HN 0.076 nan 8.240 nan 0.000 0.443 223 F N 1.514 121.459 119.950 -0.009 0.000 2.458 223 F HA 0.605 5.132 4.527 0.000 0.000 0.336 223 F C 0.629 176.425 175.800 -0.007 0.000 1.114 223 F CA -0.779 57.215 58.000 -0.009 0.000 0.987 223 F CB 1.750 40.744 39.000 -0.010 0.000 1.130 223 F HN 0.476 nan 8.300 nan 0.000 0.458 224 E N 0.888 121.183 120.200 0.157 0.000 2.340 224 E HA 0.387 4.737 4.350 0.000 0.000 0.273 224 E C -1.297 175.350 176.600 0.078 0.000 0.891 224 E CA -0.797 55.657 56.400 0.089 0.000 0.757 224 E CB 2.074 31.799 29.700 0.042 0.000 1.231 224 E HN 0.577 nan 8.360 nan 0.000 0.439 225 T N 1.279 115.866 114.554 0.054 0.000 2.884 225 T HA 0.208 4.558 4.350 0.000 0.000 0.298 225 T C 0.174 174.891 174.700 0.029 0.000 0.998 225 T CA -0.623 61.500 62.100 0.039 0.000 1.124 225 T CB 0.857 69.740 68.868 0.026 0.000 0.931 225 T HN 0.149 nan 8.240 nan 0.000 0.531 226 V N 2.291 122.220 119.914 0.026 0.000 2.530 226 V HA 0.518 4.638 4.120 0.000 0.000 0.282 226 V C 1.006 177.107 176.094 0.013 0.000 1.048 226 V CA -0.556 61.755 62.300 0.018 0.000 0.997 226 V CB 0.133 31.967 31.823 0.018 0.000 0.987 226 V HN 1.138 nan 8.190 nan 0.000 0.477 227 E N 0.000 120.206 120.200 0.010 0.000 2.725 227 E HA 0.000 4.350 4.350 0.000 0.000 0.291 227 E CA 0.000 56.405 56.400 0.008 0.000 0.976 227 E CB 0.000 29.704 29.700 0.006 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440