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 3gif_1_B DATA FIRST_RESID 165 DATA SEQUENCE EDANERIAEL VKLEERQRIA RDLEDTLGQK LSLIGLKSDL ARKLIYKDPE DATA SEQUENCE QAARELKSVQ QTARTSLNEV RKIVSSM 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 165 E HA 0.000 nan 4.350 nan 0.000 0.000 165 E C 0.000 176.600 176.600 -0.000 0.000 0.000 165 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 165 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 166 D N 0.940 121.340 120.400 -0.000 0.000 2.106 166 D HA -0.051 4.589 4.640 0.000 0.000 0.191 166 D C 2.408 178.708 176.300 -0.000 0.000 0.997 166 D CA 2.393 56.393 54.000 -0.000 0.000 0.834 166 D CB -0.110 40.690 40.800 -0.000 0.000 0.956 166 D HN 0.709 nan 8.370 nan 0.000 0.448 167 A N 1.615 124.435 122.820 -0.000 0.000 1.923 167 A HA -0.370 3.950 4.320 0.000 0.000 0.222 167 A C 1.870 179.454 177.584 -0.000 0.000 1.258 167 A CA 2.648 54.685 52.037 -0.000 0.000 0.670 167 A CB -1.087 17.913 19.000 -0.000 0.000 0.834 167 A HN 0.422 nan 8.150 nan 0.000 0.470 168 N N -0.341 118.359 118.700 -0.000 0.000 2.084 168 N HA -0.128 4.612 4.740 0.000 0.000 0.190 168 N C 1.700 177.210 175.510 -0.000 0.000 1.030 168 N CA 2.271 55.321 53.050 -0.000 0.000 0.849 168 N CB -1.191 37.296 38.487 -0.000 0.000 1.012 168 N HN 0.670 nan 8.380 nan 0.000 0.423 169 E N 2.677 122.877 120.200 -0.000 0.000 2.063 169 E HA -0.247 4.103 4.350 0.000 0.000 0.221 169 E C 2.144 178.744 176.600 -0.000 0.000 1.052 169 E CA 2.081 58.481 56.400 -0.000 0.000 0.891 169 E CB -0.869 28.831 29.700 -0.000 0.000 0.792 169 E HN 0.237 nan 8.360 nan 0.000 0.482 170 R N 0.234 120.734 120.500 -0.000 0.000 2.127 170 R HA 0.004 4.344 4.340 0.000 0.000 0.238 170 R C 2.392 178.692 176.300 -0.000 0.000 1.134 170 R CA 1.255 57.355 56.100 -0.000 0.000 0.975 170 R CB -0.845 29.455 30.300 -0.000 0.000 0.865 170 R HN 0.588 nan 8.270 nan 0.000 0.447 171 I N 0.257 120.827 120.570 -0.000 0.000 2.252 171 I HA -0.153 4.017 4.170 0.000 0.000 0.245 171 I C 2.130 178.247 176.117 -0.000 0.000 1.102 171 I CA 1.325 62.625 61.300 -0.000 0.000 1.385 171 I CB -1.076 36.924 38.000 -0.000 0.000 1.064 171 I HN 0.056 nan 8.210 nan 0.000 0.414 172 A N 0.320 123.140 122.820 -0.000 0.000 1.968 172 A HA -0.136 4.184 4.320 0.000 0.000 0.217 172 A C 2.120 179.704 177.584 -0.000 0.000 1.169 172 A CA 0.996 53.033 52.037 -0.000 0.000 0.638 172 A CB -0.310 18.689 19.000 -0.000 0.000 0.812 172 A HN 0.329 nan 8.150 nan 0.000 0.446 173 E N 0.383 120.583 120.200 -0.000 0.000 2.077 173 E HA -0.167 4.183 4.350 0.000 0.000 0.193 173 E C 2.025 178.625 176.600 -0.000 0.000 0.989 173 E CA 0.954 57.354 56.400 -0.000 0.000 0.800 173 E CB -0.510 29.190 29.700 -0.000 0.000 0.746 173 E HN 0.683 nan 8.360 nan 0.000 0.452 174 L N 0.677 121.900 121.223 -0.000 0.000 2.012 174 L HA -0.175 4.165 4.340 0.000 0.000 0.210 174 L C 2.749 179.619 176.870 -0.000 0.000 1.073 174 L CA 1.363 56.203 54.840 -0.000 0.000 0.748 174 L CB -0.777 41.282 42.059 -0.000 0.000 0.891 174 L HN 0.086 nan 8.230 nan 0.000 0.431 175 V N -0.575 119.339 119.914 -0.000 0.000 2.343 175 V HA -0.299 3.821 4.120 0.000 0.000 0.247 175 V C 2.456 178.550 176.094 -0.000 0.000 1.051 175 V CA 1.852 64.151 62.300 -0.000 0.000 1.036 175 V CB -0.429 31.394 31.823 -0.000 0.000 0.654 175 V HN 0.429 nan 8.190 nan 0.000 0.451 176 K N -0.190 120.209 120.400 -0.000 0.000 2.020 176 K HA -0.190 4.131 4.320 0.000 0.000 0.212 176 K C 2.252 178.852 176.600 -0.000 0.000 1.050 176 K CA 1.982 58.269 56.287 -0.000 0.000 0.929 176 K CB -0.623 31.876 32.500 -0.000 0.000 0.714 176 K HN 0.422 nan 8.250 nan 0.000 0.443 177 L N 2.130 123.353 121.223 -0.000 0.000 1.971 177 L HA -0.253 4.087 4.340 0.000 0.000 0.215 177 L C 2.281 179.151 176.870 -0.000 0.000 1.072 177 L CA 1.875 56.715 54.840 -0.000 0.000 0.758 177 L CB -1.076 40.983 42.059 -0.000 0.000 0.889 177 L HN 0.315 nan 8.230 nan 0.000 0.433 178 E N -0.699 119.501 120.200 -0.000 0.000 2.065 178 E HA -0.339 4.011 4.350 0.000 0.000 0.201 178 E C 1.989 178.588 176.600 -0.000 0.000 1.016 178 E CA 1.915 58.315 56.400 -0.000 0.000 0.818 178 E CB -0.031 29.669 29.700 -0.000 0.000 0.749 178 E HN 0.502 nan 8.360 nan 0.000 0.453 179 E N 0.882 121.082 120.200 -0.000 0.000 2.049 179 E HA -0.248 4.103 4.350 0.000 0.000 0.198 179 E C 2.078 178.678 176.600 -0.000 0.000 1.007 179 E CA 1.883 58.283 56.400 -0.000 0.000 0.809 179 E CB -0.300 29.399 29.700 -0.000 0.000 0.749 179 E HN 0.143 nan 8.360 nan 0.000 0.450 180 R N -0.322 120.178 120.500 -0.000 0.000 2.112 180 R HA -0.231 4.110 4.340 0.000 0.000 0.242 180 R C 2.630 178.930 176.300 -0.000 0.000 1.137 180 R CA 2.366 58.466 56.100 -0.000 0.000 0.944 180 R CB -0.304 29.996 30.300 -0.000 0.000 0.857 180 R HN 0.305 nan 8.270 nan 0.000 0.435 181 Q N -0.681 119.119 119.800 -0.000 0.000 2.135 181 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 181 Q C 2.153 178.153 176.000 -0.000 0.000 0.981 181 Q CA 1.659 57.462 55.803 -0.000 0.000 0.856 181 Q CB -0.111 28.627 28.738 -0.000 0.000 0.902 181 Q HN 0.225 nan 8.270 nan 0.000 0.425 182 R N 0.550 121.050 120.500 -0.000 0.000 2.070 182 R HA -0.157 4.183 4.340 0.000 0.000 0.232 182 R C 2.161 178.461 176.300 -0.000 0.000 1.138 182 R CA 1.631 57.730 56.100 -0.000 0.000 0.936 182 R CB -0.471 29.829 30.300 -0.000 0.000 0.839 182 R HN 0.286 nan 8.270 nan 0.000 0.429 183 I N 1.098 121.668 120.570 -0.000 0.000 2.145 183 I HA -0.349 3.821 4.170 0.000 0.000 0.244 183 I C 2.663 178.780 176.117 -0.000 0.000 1.075 183 I CA 1.614 62.914 61.300 -0.000 0.000 1.332 183 I CB -0.508 37.491 38.000 -0.000 0.000 1.033 183 I HN 0.336 nan 8.210 nan 0.000 0.410 184 A N 0.520 123.340 122.820 -0.000 0.000 1.883 184 A HA -0.229 4.091 4.320 0.000 0.000 0.217 184 A C 2.533 180.117 177.584 -0.000 0.000 1.186 184 A CA 2.176 54.213 52.037 -0.000 0.000 0.624 184 A CB -0.758 18.242 19.000 -0.000 0.000 0.822 184 A HN 0.295 nan 8.150 nan 0.000 0.444 185 R N -0.293 120.206 120.500 -0.000 0.000 2.094 185 R HA -0.154 4.186 4.340 0.000 0.000 0.239 185 R C 1.986 178.286 176.300 -0.000 0.000 1.137 185 R CA 1.843 57.943 56.100 -0.000 0.000 0.943 185 R CB -1.557 28.743 30.300 -0.000 0.000 0.850 185 R HN 0.793 nan 8.270 nan 0.000 0.433 186 D N 0.193 120.593 120.400 -0.000 0.000 2.106 186 D HA -0.109 4.531 4.640 0.000 0.000 0.191 186 D C 2.053 178.353 176.300 -0.000 0.000 0.997 186 D CA 1.197 55.197 54.000 -0.000 0.000 0.834 186 D CB -0.372 40.428 40.800 -0.000 0.000 0.956 186 D HN 0.072 nan 8.370 nan 0.000 0.448 187 L N 0.848 122.071 121.223 -0.000 0.000 1.956 187 L HA -0.211 4.129 4.340 0.000 0.000 0.216 187 L C 2.414 179.283 176.870 -0.000 0.000 1.073 187 L CA 1.718 56.558 54.840 -0.000 0.000 0.762 187 L CB -1.369 40.690 42.059 -0.000 0.000 0.889 187 L HN 0.224 nan 8.230 nan 0.000 0.433 188 E N -0.050 120.150 120.200 -0.000 0.000 2.082 188 E HA -0.301 4.049 4.350 0.000 0.000 0.215 188 E C 1.665 178.265 176.600 -0.000 0.000 1.048 188 E CA 2.194 58.594 56.400 -0.000 0.000 0.869 188 E CB 0.045 29.744 29.700 -0.000 0.000 0.773 188 E HN 0.455 nan 8.360 nan 0.000 0.466 189 D N -0.331 120.069 120.400 -0.000 0.000 2.157 189 D HA -0.202 4.439 4.640 0.000 0.000 0.197 189 D C 2.178 178.478 176.300 -0.000 0.000 0.995 189 D CA 2.658 56.658 54.000 -0.000 0.000 0.860 189 D CB -1.187 39.613 40.800 -0.000 0.000 1.016 189 D HN 0.453 nan 8.370 nan 0.000 0.452 190 T N 0.566 115.119 114.554 -0.000 0.000 2.607 190 T HA -0.164 4.186 4.350 0.000 0.000 0.267 190 T C 2.436 177.136 174.700 -0.001 0.000 1.049 190 T CA 0.973 63.073 62.100 -0.001 0.000 1.162 190 T CB -0.860 68.007 68.868 -0.001 0.000 0.863 190 T HN 0.069 nan 8.240 nan 0.000 0.424 191 L N 1.216 122.439 121.223 -0.001 0.000 2.017 191 L HA 0.021 4.361 4.340 0.000 0.000 0.208 191 L C 3.191 180.061 176.870 -0.001 0.000 1.073 191 L CA 1.505 56.344 54.840 -0.001 0.000 0.745 191 L CB -1.218 40.841 42.059 -0.001 0.000 0.894 191 L HN 0.516 nan 8.230 nan 0.000 0.432 192 G N -0.886 107.913 108.800 -0.000 0.000 2.529 192 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 192 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 192 G C 1.423 176.323 174.900 -0.000 0.000 1.177 192 G CA 0.831 45.931 45.100 -0.000 0.000 0.773 192 G HN 0.406 nan 8.290 nan 0.000 0.573 193 Q N 0.243 120.043 119.800 -0.000 0.000 2.030 193 Q HA -0.110 4.231 4.340 0.000 0.000 0.204 193 Q C 3.094 179.093 176.000 -0.001 0.000 0.986 193 Q CA 2.336 58.139 55.803 -0.000 0.000 0.843 193 Q CB -0.353 28.384 28.738 -0.000 0.000 0.904 193 Q HN 0.558 nan 8.270 nan 0.000 0.420 194 K N 0.993 121.393 120.400 -0.001 0.000 2.097 194 K HA -0.120 4.200 4.320 0.000 0.000 0.206 194 K C 1.806 178.405 176.600 -0.001 0.000 1.049 194 K CA 1.491 57.777 56.287 -0.001 0.000 0.933 194 K CB -0.981 31.518 32.500 -0.001 0.000 0.717 194 K HN 0.198 nan 8.250 nan 0.000 0.442 195 L N 0.839 122.061 121.223 -0.001 0.000 2.072 195 L HA -0.136 4.204 4.340 0.000 0.000 0.205 195 L C 2.858 179.728 176.870 -0.001 0.000 1.079 195 L CA 1.424 56.264 54.840 -0.001 0.000 0.752 195 L CB -0.240 41.819 42.059 -0.001 0.000 0.906 195 L HN 0.364 nan 8.230 nan 0.000 0.436 196 S N 0.336 116.036 115.700 -0.000 0.000 2.370 196 S HA -0.213 4.257 4.470 0.000 0.000 0.226 196 S C 1.865 176.464 174.600 -0.000 0.000 1.033 196 S CA 1.401 59.601 58.200 -0.000 0.000 1.011 196 S CB -0.480 62.720 63.200 0.000 0.000 0.852 196 S HN 0.258 nan 8.310 nan 0.000 0.457 197 L N 1.804 123.027 121.223 -0.001 0.000 2.017 197 L HA 0.024 4.364 4.340 0.000 0.000 0.208 197 L C 2.052 178.921 176.870 -0.001 0.000 1.073 197 L CA 1.499 56.338 54.840 -0.001 0.000 0.745 197 L CB -0.537 41.522 42.059 -0.001 0.000 0.894 197 L HN 0.254 nan 8.230 nan 0.000 0.432 198 I N -0.508 120.061 120.570 -0.002 0.000 2.163 198 I HA -0.296 3.874 4.170 0.000 0.000 0.243 198 I C 2.486 178.601 176.117 -0.002 0.000 1.085 198 I CA 1.483 62.782 61.300 -0.002 0.000 1.347 198 I CB -1.103 36.896 38.000 -0.002 0.000 1.044 198 I HN 0.471 nan 8.210 nan 0.000 0.408 199 G N 1.065 109.865 108.800 -0.001 0.000 2.553 199 G HA2 -0.291 3.670 3.960 0.000 0.000 0.218 199 G HA3 -0.291 3.670 3.960 0.000 0.000 0.218 199 G C 1.654 176.554 174.900 -0.000 0.000 1.195 199 G CA 1.009 46.108 45.100 -0.001 0.000 0.779 199 G HN 0.296 nan 8.290 nan 0.000 0.577 200 L N -0.141 121.082 121.223 -0.000 0.000 1.990 200 L HA -0.141 4.200 4.340 0.000 0.000 0.213 200 L C 3.069 179.939 176.870 -0.000 0.000 1.072 200 L CA 1.776 56.616 54.840 0.001 0.000 0.755 200 L CB -0.348 41.711 42.059 0.001 0.000 0.889 200 L HN 0.173 nan 8.230 nan 0.000 0.432 201 K N -0.329 120.071 120.400 -0.001 0.000 2.057 201 K HA -0.148 4.172 4.320 0.000 0.000 0.206 201 K C 2.365 178.963 176.600 -0.004 0.000 1.050 201 K CA 1.679 57.965 56.287 -0.002 0.000 0.935 201 K CB -0.124 32.374 32.500 -0.003 0.000 0.715 201 K HN 0.417 nan 8.250 nan 0.000 0.439 202 S N 0.811 116.509 115.700 -0.004 0.000 2.399 202 S HA -0.188 4.282 4.470 0.000 0.000 0.231 202 S C 1.668 176.265 174.600 -0.005 0.000 1.022 202 S CA 1.766 59.962 58.200 -0.006 0.000 0.983 202 S CB -0.208 62.988 63.200 -0.006 0.000 0.803 202 S HN 0.226 nan 8.310 nan 0.000 0.480 203 D N 1.108 121.507 120.400 -0.001 0.000 2.117 203 D HA -0.021 4.619 4.640 0.000 0.000 0.198 203 D C 1.866 178.168 176.300 0.003 0.000 0.982 203 D CA 0.976 54.977 54.000 0.002 0.000 0.828 203 D CB -0.353 40.450 40.800 0.004 0.000 0.967 203 D HN 0.368 nan 8.370 nan 0.000 0.464 204 L N 0.257 121.481 121.223 0.002 0.000 2.042 204 L HA -0.119 4.221 4.340 0.000 0.000 0.210 204 L C 2.045 178.915 176.870 -0.001 0.000 1.076 204 L CA 2.095 56.936 54.840 0.002 0.000 0.749 204 L CB -0.619 41.440 42.059 0.001 0.000 0.893 204 L HN 0.053 nan 8.230 nan 0.000 0.432 205 A N -0.396 122.420 122.820 -0.007 0.000 1.898 205 A HA -0.227 4.093 4.320 0.000 0.000 0.216 205 A C 2.527 180.098 177.584 -0.022 0.000 1.181 205 A CA 1.656 53.684 52.037 -0.015 0.000 0.620 205 A CB -0.674 18.315 19.000 -0.019 0.000 0.819 205 A HN 0.535 nan 8.150 nan 0.000 0.442 206 R N 0.083 120.574 120.500 -0.015 0.000 2.083 206 R HA -0.158 4.182 4.340 0.000 0.000 0.237 206 R C 1.824 178.126 176.300 0.004 0.000 1.137 206 R CA 1.712 57.803 56.100 -0.014 0.000 0.951 206 R CB -0.237 30.063 30.300 0.000 0.000 0.851 206 R HN 0.378 nan 8.270 nan 0.000 0.434 207 K N 0.525 120.934 120.400 0.015 0.000 2.218 207 K HA -0.154 4.166 4.320 0.000 0.000 0.205 207 K C 1.834 178.455 176.600 0.035 0.000 1.046 207 K CA 1.157 57.464 56.287 0.032 0.000 0.933 207 K CB -0.089 32.425 32.500 0.023 0.000 0.728 207 K HN 0.394 nan 8.250 nan 0.000 0.454 208 L N 0.217 121.445 121.223 0.009 0.000 2.607 208 L HA 0.138 4.478 4.340 0.000 0.000 0.228 208 L C 1.949 178.801 176.870 -0.030 0.000 1.123 208 L CA -0.188 54.655 54.840 0.005 0.000 0.890 208 L CB -0.378 41.679 42.059 -0.002 0.000 1.103 208 L HN -0.024 nan 8.230 nan 0.000 0.468 209 I N -0.067 120.445 120.570 -0.097 0.000 2.113 209 I HA -0.376 3.794 4.170 0.000 0.000 0.242 209 I C 2.356 178.291 176.117 -0.302 0.000 1.064 209 I CA 2.173 63.310 61.300 -0.272 0.000 1.320 209 I CB -0.384 37.306 38.000 -0.516 0.000 1.028 209 I HN 0.182 nan 8.210 nan 0.000 0.406 210 Y N 0.427 120.727 120.300 -0.000 0.000 2.177 210 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 210 Y C 2.834 178.734 175.900 -0.000 0.000 1.117 210 Y CA 1.526 59.626 58.100 -0.000 0.000 1.114 210 Y CB -1.164 37.296 38.460 -0.000 0.000 1.017 210 Y HN -0.003 nan 8.280 nan 0.000 0.505 211 K N -0.011 120.487 120.400 0.163 0.000 2.147 211 K HA -0.093 4.227 4.320 0.000 0.000 0.205 211 K C 0.275 176.905 176.600 0.050 0.000 1.049 211 K CA 2.025 58.366 56.287 0.090 0.000 0.936 211 K CB -0.451 32.091 32.500 0.071 0.000 0.722 211 K HN 0.356 nan 8.250 nan 0.000 0.446 212 D N -1.877 118.543 120.400 0.032 0.000 2.527 212 D HA 0.258 4.899 4.640 0.000 0.000 0.242 212 D C -2.603 173.694 176.300 -0.006 0.000 1.285 212 D CA -1.929 52.079 54.000 0.014 0.000 0.886 212 D CB 1.584 42.391 40.800 0.011 0.000 1.402 212 D HN -0.062 nan 8.370 nan 0.000 0.528 213 P HA -0.098 nan 4.420 nan 0.000 0.217 213 P C 0.919 178.201 177.300 -0.029 0.000 1.150 213 P CA 1.069 64.146 63.100 -0.039 0.000 0.832 213 P CB 0.394 32.070 31.700 -0.039 0.000 0.787 214 E N -0.333 119.857 120.200 -0.016 0.000 2.106 214 E HA -0.233 4.117 4.350 0.000 0.000 0.192 214 E C 2.130 178.722 176.600 -0.014 0.000 0.984 214 E CA 0.837 57.229 56.400 -0.014 0.000 0.806 214 E CB -0.468 29.228 29.700 -0.008 0.000 0.750 214 E HN 0.179 nan 8.360 nan 0.000 0.458 215 Q N 1.250 121.043 119.800 -0.011 0.000 2.046 215 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 215 Q C 2.088 178.079 176.000 -0.015 0.000 0.975 215 Q CA 1.882 57.679 55.803 -0.010 0.000 0.836 215 Q CB -0.447 28.288 28.738 -0.005 0.000 0.896 215 Q HN 0.266 nan 8.270 nan 0.000 0.428 216 A N 0.292 123.099 122.820 -0.022 0.000 1.940 216 A HA -0.114 4.206 4.320 0.000 0.000 0.219 216 A C 2.265 179.831 177.584 -0.029 0.000 1.176 216 A CA 2.051 54.070 52.037 -0.029 0.000 0.631 216 A CB -1.178 17.793 19.000 -0.048 0.000 0.814 216 A HN 0.501 nan 8.150 nan 0.000 0.446 217 A N 0.228 123.031 122.820 -0.030 0.000 1.858 217 A HA -0.190 4.131 4.320 0.000 0.000 0.216 217 A C 2.206 179.779 177.584 -0.018 0.000 1.190 217 A CA 1.575 53.597 52.037 -0.026 0.000 0.617 217 A CB -0.569 18.416 19.000 -0.025 0.000 0.827 217 A HN 0.592 nan 8.150 nan 0.000 0.443 218 R N -0.406 120.085 120.500 -0.015 0.000 2.103 218 R HA -0.169 4.171 4.340 0.000 0.000 0.242 218 R C 1.975 178.268 176.300 -0.011 0.000 1.142 218 R CA 1.455 57.549 56.100 -0.011 0.000 0.960 218 R CB -0.516 29.778 30.300 -0.009 0.000 0.858 218 R HN 0.460 nan 8.270 nan 0.000 0.439 219 E N 1.173 121.366 120.200 -0.012 0.000 2.058 219 E HA -0.146 4.204 4.350 0.000 0.000 0.194 219 E C 2.178 178.771 176.600 -0.011 0.000 0.997 219 E CA 1.080 57.474 56.400 -0.010 0.000 0.801 219 E CB -0.292 29.402 29.700 -0.011 0.000 0.746 219 E HN 0.375 nan 8.360 nan 0.000 0.450 220 L N 0.567 121.781 121.223 -0.015 0.000 2.131 220 L HA -0.167 4.174 4.340 0.000 0.000 0.210 220 L C 2.457 179.320 176.870 -0.012 0.000 1.092 220 L CA 1.096 55.927 54.840 -0.015 0.000 0.759 220 L CB -0.317 41.730 42.059 -0.020 0.000 0.903 220 L HN 0.079 nan 8.230 nan 0.000 0.435 221 K N -0.736 119.657 120.400 -0.012 0.000 2.155 221 K HA -0.119 4.202 4.320 0.000 0.000 0.203 221 K C 2.405 179.001 176.600 -0.008 0.000 1.052 221 K CA 1.173 57.455 56.287 -0.009 0.000 0.948 221 K CB 0.036 32.531 32.500 -0.009 0.000 0.728 221 K HN 0.138 nan 8.250 nan 0.000 0.448 222 S N 0.738 116.434 115.700 -0.008 0.000 2.343 222 S HA -0.127 4.344 4.470 0.000 0.000 0.219 222 S C 2.045 176.642 174.600 -0.006 0.000 1.033 222 S CA 1.271 59.468 58.200 -0.006 0.000 1.014 222 S CB -0.266 62.931 63.200 -0.006 0.000 0.915 222 S HN 0.062 nan 8.310 nan 0.000 0.435 223 V N 1.914 121.824 119.914 -0.007 0.000 2.278 223 V HA -0.276 3.844 4.120 0.000 0.000 0.251 223 V C 2.745 178.835 176.094 -0.006 0.000 1.062 223 V CA 2.462 64.758 62.300 -0.006 0.000 1.038 223 V CB -0.945 30.874 31.823 -0.007 0.000 0.646 223 V HN 0.578 nan 8.190 nan 0.000 0.447 224 Q N -1.016 118.780 119.800 -0.007 0.000 2.096 224 Q HA -0.358 3.983 4.340 0.000 0.000 0.208 224 Q C 2.358 178.355 176.000 -0.005 0.000 0.993 224 Q CA 2.498 58.297 55.803 -0.006 0.000 0.862 224 Q CB -0.207 28.527 28.738 -0.007 0.000 0.915 224 Q HN 0.649 nan 8.270 nan 0.000 0.416 225 Q N -0.262 119.535 119.800 -0.005 0.000 2.084 225 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 225 Q C 1.942 177.940 176.000 -0.003 0.000 0.978 225 Q CA 2.238 58.038 55.803 -0.004 0.000 0.844 225 Q CB -0.248 28.487 28.738 -0.004 0.000 0.898 225 Q HN 0.557 nan 8.270 nan 0.000 0.426 226 T N -2.552 112.000 114.554 -0.004 0.000 2.867 226 T HA 0.036 4.386 4.350 0.000 0.000 0.268 226 T C 1.822 176.520 174.700 -0.003 0.000 1.057 226 T CA 0.969 63.067 62.100 -0.003 0.000 1.136 226 T CB -0.482 68.385 68.868 -0.003 0.000 0.874 226 T HN 0.298 nan 8.240 nan 0.000 0.466 227 A N 1.902 124.720 122.820 -0.003 0.000 1.930 227 A HA 0.040 4.360 4.320 0.000 0.000 0.217 227 A C 2.517 180.099 177.584 -0.003 0.000 1.175 227 A CA 1.434 53.469 52.037 -0.003 0.000 0.627 227 A CB -0.744 18.254 19.000 -0.003 0.000 0.815 227 A HN 0.520 nan 8.150 nan 0.000 0.443 228 R N -0.178 120.320 120.500 -0.003 0.000 2.070 228 R HA -0.155 4.185 4.340 0.000 0.000 0.232 228 R C 2.409 178.707 176.300 -0.002 0.000 1.138 228 R CA 2.407 58.505 56.100 -0.003 0.000 0.936 228 R CB -0.692 29.606 30.300 -0.003 0.000 0.839 228 R HN 0.612 nan 8.270 nan 0.000 0.429 229 T N -1.929 112.624 114.554 -0.002 0.000 2.962 229 T HA 0.002 4.353 4.350 0.000 0.000 0.270 229 T C 2.016 176.715 174.700 -0.002 0.000 1.088 229 T CA 1.443 63.542 62.100 -0.002 0.000 1.127 229 T CB -0.063 68.804 68.868 -0.002 0.000 0.883 229 T HN 0.134 nan 8.240 nan 0.000 0.493 230 S N 1.002 116.701 115.700 -0.002 0.000 2.348 230 S HA 0.021 4.491 4.470 0.000 0.000 0.221 230 S C 1.804 176.403 174.600 -0.002 0.000 1.033 230 S CA 1.000 59.199 58.200 -0.002 0.000 1.010 230 S CB -0.632 62.567 63.200 -0.002 0.000 0.891 230 S HN 0.371 nan 8.310 nan 0.000 0.442 231 L N 2.761 123.983 121.223 -0.002 0.000 1.997 231 L HA -0.190 4.150 4.340 0.000 0.000 0.216 231 L C 1.666 178.535 176.870 -0.001 0.000 1.074 231 L CA 1.825 56.664 54.840 -0.002 0.000 0.763 231 L CB -1.568 40.490 42.059 -0.002 0.000 0.890 231 L HN 0.372 nan 8.230 nan 0.000 0.434 232 N N -1.107 117.592 118.700 -0.002 0.000 2.094 232 N HA -0.231 4.509 4.740 0.000 0.000 0.191 232 N C 1.685 177.194 175.510 -0.001 0.000 1.023 232 N CA 1.475 54.524 53.050 -0.001 0.000 0.857 232 N CB -0.126 38.360 38.487 -0.001 0.000 1.013 232 N HN 0.501 nan 8.380 nan 0.000 0.426 233 E N 0.487 120.686 120.200 -0.001 0.000 2.072 233 E HA -0.108 4.242 4.350 0.000 0.000 0.191 233 E C 2.139 178.738 176.600 -0.001 0.000 0.985 233 E CA 0.701 57.100 56.400 -0.001 0.000 0.801 233 E CB 0.084 29.783 29.700 -0.001 0.000 0.750 233 E HN 0.155 nan 8.360 nan 0.000 0.452 234 V N 0.902 120.815 119.914 -0.001 0.000 2.295 234 V HA -0.250 3.871 4.120 0.000 0.000 0.246 234 V C 2.363 178.456 176.094 -0.001 0.000 1.049 234 V CA 1.690 63.989 62.300 -0.001 0.000 1.024 234 V CB -0.368 31.455 31.823 -0.001 0.000 0.648 234 V HN 0.111 nan 8.190 nan 0.000 0.447 235 R N 0.216 120.715 120.500 -0.001 0.000 2.127 235 R HA -0.206 4.135 4.340 0.000 0.000 0.238 235 R C 2.269 178.569 176.300 -0.001 0.000 1.134 235 R CA 1.880 57.979 56.100 -0.001 0.000 0.975 235 R CB -0.369 29.930 30.300 -0.001 0.000 0.865 235 R HN 0.589 nan 8.270 nan 0.000 0.447 236 K N 0.143 120.543 120.400 -0.001 0.000 2.076 236 K HA -0.016 4.305 4.320 0.000 0.000 0.204 236 K C 1.741 178.341 176.600 -0.001 0.000 1.051 236 K CA 1.174 57.461 56.287 -0.001 0.000 0.949 236 K CB -0.046 32.454 32.500 -0.001 0.000 0.726 236 K HN 0.098 nan 8.250 nan 0.000 0.443 237 I N 0.931 121.500 120.570 -0.001 0.000 2.423 237 I HA -0.196 3.974 4.170 0.000 0.000 0.254 237 I C 1.152 177.269 176.117 -0.001 0.000 1.151 237 I CA 0.846 62.146 61.300 -0.001 0.000 1.421 237 I CB 0.169 38.169 38.000 -0.001 0.000 1.079 237 I HN 0.011 nan 8.210 nan 0.000 0.431 238 V N -0.360 119.553 119.914 -0.001 0.000 3.376 238 V HA 0.095 4.215 4.120 0.000 0.000 0.313 238 V C 0.835 176.929 176.094 -0.001 0.000 1.393 238 V CA -0.044 62.255 62.300 -0.001 0.000 1.125 238 V CB 0.085 31.907 31.823 -0.001 0.000 1.037 238 V HN 0.305 nan 8.190 nan 0.000 0.440 239 S N -0.006 115.693 115.700 -0.001 0.000 2.549 239 S HA 0.108 4.578 4.470 0.000 0.000 0.283 239 S C 1.253 175.853 174.600 -0.001 0.000 1.320 239 S CA 0.107 58.307 58.200 -0.001 0.000 1.058 239 S CB 1.230 64.430 63.200 -0.001 0.000 0.882 239 S HN 0.360 nan 8.310 nan 0.000 0.498 240 S N 3.080 118.780 115.700 -0.001 0.000 2.575 240 S HA 0.236 4.706 4.470 0.000 0.000 0.215 240 S C 0.924 175.524 174.600 -0.000 0.000 0.966 240 S CA 0.459 58.659 58.200 -0.000 0.000 0.911 240 S CB -0.346 62.854 63.200 -0.000 0.000 0.780 240 S HN 0.894 nan 8.310 nan 0.000 0.514 241 M N 0.000 119.600 119.600 -0.001 0.000 0.000 241 M HA 0.000 4.480 4.480 0.000 0.000 0.000 241 M CA 0.000 55.300 55.300 -0.001 0.000 0.000 241 M CB 0.000 32.600 32.600 -0.001 0.000 0.000 241 M HN 0.000 nan 8.290 nan 0.000 0.000