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 3dtj_1_D DATA FIRST_RESID 149 DATA SEQUENCE SILDIRQGPK EPFRDYVDRF YKTLRAEQAS QEVKNWMTAT LLVQNANPDC DATA SEQUENCE KTILKALGPG ATLEEMMTAC QGV 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 149 S HA 0.000 nan 4.470 nan 0.000 0.000 149 S C 0.000 174.554 174.600 -0.076 0.000 0.000 149 S CA 0.000 58.171 58.200 -0.049 0.000 0.000 149 S CB 0.000 63.168 63.200 -0.054 0.000 0.000 150 I N 2.724 123.222 120.570 -0.121 0.000 2.614 150 I HA 0.171 4.341 4.170 -0.000 0.000 0.258 150 I C 1.638 177.707 176.117 -0.079 0.000 1.189 150 I CA 0.879 62.057 61.300 -0.203 0.000 1.462 150 I CB -0.147 37.641 38.000 -0.353 0.000 1.092 150 I HN 0.432 nan 8.210 nan 0.000 0.442 151 L N 0.255 121.461 121.223 -0.028 0.000 2.261 151 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 151 L C 1.435 178.328 176.870 0.039 0.000 1.114 151 L CA 1.747 56.601 54.840 0.024 0.000 0.777 151 L CB -0.819 41.248 42.059 0.013 0.000 0.910 151 L HN 0.301 nan 8.230 nan 0.000 0.440 152 D N -1.259 119.152 120.400 0.020 0.000 2.369 152 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 152 D C 0.356 176.688 176.300 0.053 0.000 1.077 152 D CA 0.048 54.066 54.000 0.030 0.000 0.842 152 D CB 0.562 41.368 40.800 0.011 0.000 0.947 152 D HN 0.131 nan 8.370 nan 0.000 0.509 153 I N 2.474 123.088 120.570 0.074 0.000 2.269 153 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 153 I C 0.584 176.882 176.117 0.303 0.000 1.106 153 I CA -0.013 61.382 61.300 0.158 0.000 1.248 153 I CB -0.239 37.824 38.000 0.106 0.000 1.444 153 I HN -0.353 nan 8.210 nan 0.000 0.497 154 R N 3.975 124.603 120.500 0.213 0.000 2.778 154 R HA 0.424 4.763 4.340 -0.000 0.000 0.277 154 R C -0.164 176.154 176.300 0.030 0.000 0.977 154 R CA -0.897 55.278 56.100 0.124 0.000 0.950 154 R CB 2.315 32.643 30.300 0.047 0.000 1.165 154 R HN 0.496 nan 8.270 nan 0.000 0.474 155 Q N 0.885 120.495 119.800 -0.317 0.000 2.288 155 Q HA 0.195 4.535 4.340 -0.000 0.000 0.258 155 Q C -0.040 175.872 176.000 -0.147 0.000 0.957 155 Q CA -0.275 55.276 55.803 -0.420 0.000 0.919 155 Q CB 1.243 29.437 28.738 -0.907 0.000 1.185 155 Q HN 0.829 nan 8.270 nan 0.000 0.408 156 G N 4.280 113.054 108.800 -0.044 0.000 2.559 156 G HA2 0.058 4.017 3.960 -0.000 0.000 0.235 156 G HA3 0.058 4.017 3.960 -0.000 0.000 0.235 156 G C -1.868 173.016 174.900 -0.028 0.000 1.266 156 G CA -1.010 44.080 45.100 -0.016 0.000 0.847 156 G HN 0.628 nan 8.290 nan 0.000 0.583 157 P HA -0.030 nan 4.420 nan 0.000 0.219 157 P C 1.364 178.660 177.300 -0.007 0.000 1.146 157 P CA 1.197 64.286 63.100 -0.018 0.000 0.808 157 P CB 0.343 32.036 31.700 -0.011 0.000 0.779 158 K N -1.129 119.273 120.400 0.004 0.000 2.438 158 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 158 K C 0.382 176.998 176.600 0.027 0.000 1.081 158 K CA -0.075 56.220 56.287 0.013 0.000 1.053 158 K CB 0.589 33.096 32.500 0.013 0.000 0.908 158 K HN 0.222 nan 8.250 nan 0.000 0.556 159 E N 2.746 122.964 120.200 0.030 0.000 2.452 159 E HA 0.021 4.371 4.350 -0.000 0.000 0.261 159 E C -2.473 174.176 176.600 0.082 0.000 0.987 159 E CA -1.600 54.832 56.400 0.054 0.000 0.926 159 E CB 0.682 30.417 29.700 0.059 0.000 0.934 159 E HN -0.143 nan 8.360 nan 0.000 0.452 160 P HA 0.003 nan 4.420 nan 0.000 0.276 160 P C -0.045 177.375 177.300 0.200 0.000 1.243 160 P CA -0.156 63.021 63.100 0.129 0.000 0.768 160 P CB 0.324 32.083 31.700 0.098 0.000 0.856 161 F N 4.745 124.745 119.950 0.083 0.000 2.101 161 F HA -0.310 4.217 4.527 -0.001 0.000 0.298 161 F C 2.284 178.188 175.800 0.175 0.000 1.076 161 F CA 1.988 60.076 58.000 0.147 0.000 1.248 161 F CB -0.221 38.839 39.000 0.101 0.000 0.999 161 F HN 0.292 nan 8.300 nan 0.000 0.488 162 R N 0.102 120.671 120.500 0.116 0.000 2.096 162 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 162 R C 1.922 178.208 176.300 -0.023 0.000 1.127 162 R CA 1.965 58.069 56.100 0.006 0.000 0.968 162 R CB -0.440 29.902 30.300 0.069 0.000 0.861 162 R HN 0.268 nan 8.270 nan 0.000 0.440 163 D N -0.601 119.819 120.400 0.034 0.000 2.149 163 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 163 D C 1.509 177.842 176.300 0.055 0.000 0.972 163 D CA 0.905 54.931 54.000 0.044 0.000 0.835 163 D CB -0.279 40.560 40.800 0.066 0.000 0.966 163 D HN 0.308 nan 8.370 nan 0.000 0.476 164 Y N 1.699 121.954 120.300 -0.074 0.000 2.274 164 Y HA -0.172 4.378 4.550 -0.001 0.000 0.290 164 Y C 1.966 177.795 175.900 -0.119 0.000 1.145 164 Y CA 0.861 58.909 58.100 -0.086 0.000 1.203 164 Y CB -0.303 38.097 38.460 -0.100 0.000 0.984 164 Y HN -0.230 nan 8.280 nan 0.000 0.533 165 V N 0.858 120.512 119.914 -0.434 0.000 2.307 165 V HA -0.262 3.857 4.120 -0.000 0.000 0.245 165 V C 2.091 178.170 176.094 -0.026 0.000 1.045 165 V CA 2.162 64.236 62.300 -0.377 0.000 1.024 165 V CB -0.669 30.971 31.823 -0.304 0.000 0.651 165 V HN 0.382 nan 8.190 nan 0.000 0.449 166 D N 0.160 120.554 120.400 -0.010 0.000 2.123 166 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 166 D C 2.331 178.651 176.300 0.033 0.000 0.992 166 D CA 1.350 55.377 54.000 0.045 0.000 0.833 166 D CB -0.273 40.541 40.800 0.022 0.000 0.954 166 D HN 0.444 nan 8.370 nan 0.000 0.455 167 R N -0.318 120.176 120.500 -0.010 0.000 2.075 167 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 167 R C 2.376 178.638 176.300 -0.063 0.000 1.126 167 R CA 0.495 56.587 56.100 -0.014 0.000 0.963 167 R CB -0.586 29.728 30.300 0.024 0.000 0.858 167 R HN 0.154 nan 8.270 nan 0.000 0.435 168 F N 0.783 120.533 119.950 -0.333 0.000 2.043 168 F HA -0.315 4.212 4.527 -0.001 0.000 0.297 168 F C 1.906 177.470 175.800 -0.394 0.000 1.121 168 F CA 1.745 59.464 58.000 -0.468 0.000 1.199 168 F CB -0.325 38.169 39.000 -0.843 0.000 0.968 168 F HN -0.046 nan 8.300 nan 0.000 0.478 169 Y N -0.143 120.178 120.300 0.035 0.000 2.263 169 Y HA -0.174 4.376 4.550 -0.000 0.000 0.292 169 Y C 2.507 178.372 175.900 -0.059 0.000 1.130 169 Y CA 1.524 59.622 58.100 -0.002 0.000 1.179 169 Y CB -0.536 37.940 38.460 0.027 0.000 0.998 169 Y HN -0.001 nan 8.280 nan 0.000 0.532 170 K N -0.068 120.376 120.400 0.074 0.000 2.044 170 K HA -0.198 4.121 4.320 -0.000 0.000 0.210 170 K C 1.912 178.489 176.600 -0.038 0.000 1.049 170 K CA 2.136 58.433 56.287 0.016 0.000 0.927 170 K CB -0.251 32.253 32.500 0.006 0.000 0.713 170 K HN 0.218 nan 8.250 nan 0.000 0.443 171 T N 1.584 116.077 114.554 -0.103 0.000 2.746 171 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 171 T C 1.648 176.250 174.700 -0.163 0.000 1.039 171 T CA 0.923 62.935 62.100 -0.146 0.000 1.142 171 T CB -0.133 68.605 68.868 -0.216 0.000 0.866 171 T HN 0.041 nan 8.240 nan 0.000 0.444 172 L N 1.168 122.263 121.223 -0.212 0.000 2.046 172 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 172 L C 2.565 179.405 176.870 -0.050 0.000 1.077 172 L CA 1.553 56.300 54.840 -0.156 0.000 0.747 172 L CB -0.828 41.146 42.059 -0.142 0.000 0.896 172 L HN 0.172 nan 8.230 nan 0.000 0.432 173 R N -1.043 119.451 120.500 -0.009 0.000 2.080 173 R HA -0.178 4.161 4.340 -0.000 0.000 0.236 173 R C 2.169 178.461 176.300 -0.014 0.000 1.137 173 R CA 1.494 57.597 56.100 0.005 0.000 0.943 173 R CB -0.668 29.643 30.300 0.020 0.000 0.846 173 R HN 0.400 nan 8.270 nan 0.000 0.431 174 A N 1.370 124.175 122.820 -0.026 0.000 1.986 174 A HA -0.205 4.114 4.320 -0.000 0.000 0.220 174 A C 1.550 179.115 177.584 -0.032 0.000 1.171 174 A CA 1.586 53.606 52.037 -0.028 0.000 0.640 174 A CB -0.309 18.670 19.000 -0.035 0.000 0.811 174 A HN 0.398 nan 8.150 nan 0.000 0.451 175 E N -1.199 118.975 120.200 -0.043 0.000 2.465 175 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 175 E C -0.314 176.268 176.600 -0.031 0.000 1.053 175 E CA -0.029 56.345 56.400 -0.043 0.000 0.869 175 E CB 0.152 29.814 29.700 -0.064 0.000 0.977 175 E HN 0.575 nan 8.360 nan 0.000 0.483 176 Q N -0.526 119.262 119.800 -0.020 0.000 2.457 176 Q HA -0.212 4.128 4.340 -0.000 0.000 0.283 176 Q C -0.430 175.567 176.000 -0.004 0.000 1.234 176 Q CA 0.635 56.433 55.803 -0.009 0.000 0.877 176 Q CB -1.795 26.937 28.738 -0.009 0.000 1.250 176 Q HN 0.407 nan 8.270 nan 0.000 0.481 177 A N 0.595 123.412 122.820 -0.004 0.000 2.548 177 A HA 0.391 4.711 4.320 -0.000 0.000 0.247 177 A C 0.887 178.489 177.584 0.030 0.000 1.067 177 A CA 0.456 52.498 52.037 0.009 0.000 0.757 177 A CB 0.234 19.241 19.000 0.012 0.000 0.996 177 A HN 0.717 nan 8.150 nan 0.000 0.504 178 S N 2.083 117.801 115.700 0.029 0.000 2.596 178 S HA 0.074 4.544 4.470 -0.000 0.000 0.260 178 S C 1.001 175.642 174.600 0.068 0.000 1.336 178 S CA 0.471 58.694 58.200 0.040 0.000 0.993 178 S CB 0.525 63.744 63.200 0.031 0.000 0.923 178 S HN 0.737 nan 8.310 nan 0.000 0.567 179 Q N 0.402 120.242 119.800 0.067 0.000 2.084 179 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 179 Q C 2.142 178.213 176.000 0.120 0.000 0.978 179 Q CA 2.116 57.968 55.803 0.082 0.000 0.844 179 Q CB -0.444 28.330 28.738 0.060 0.000 0.898 179 Q HN 0.911 nan 8.270 nan 0.000 0.426 180 E N -0.979 119.297 120.200 0.126 0.000 2.077 180 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 180 E C 1.794 178.559 176.600 0.276 0.000 0.989 180 E CA 1.273 57.793 56.400 0.200 0.000 0.800 180 E CB 0.113 29.909 29.700 0.160 0.000 0.746 180 E HN 0.219 nan 8.360 nan 0.000 0.452 181 V N 1.438 121.450 119.914 0.163 0.000 2.407 181 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 181 V C 2.318 178.543 176.094 0.218 0.000 1.055 181 V CA 1.797 64.189 62.300 0.152 0.000 1.049 181 V CB -0.360 31.498 31.823 0.059 0.000 0.662 181 V HN 0.232 nan 8.190 nan 0.000 0.455 182 K N -0.093 120.430 120.400 0.205 0.000 2.097 182 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 182 K C 2.039 178.813 176.600 0.291 0.000 1.049 182 K CA 1.534 57.980 56.287 0.265 0.000 0.933 182 K CB -0.258 32.395 32.500 0.254 0.000 0.717 182 K HN 0.445 nan 8.250 nan 0.000 0.442 183 N N 0.084 118.927 118.700 0.238 0.000 2.106 183 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 183 N C 1.529 177.126 175.510 0.145 0.000 1.029 183 N CA 1.127 54.275 53.050 0.163 0.000 0.848 183 N CB -0.371 38.181 38.487 0.107 0.000 1.007 183 N HN 0.261 nan 8.380 nan 0.000 0.423 184 W N 1.258 122.608 121.300 0.082 0.000 2.358 184 W HA 0.049 4.709 4.660 0.001 0.000 0.303 184 W C 2.332 178.909 176.519 0.096 0.000 1.208 184 W CA 0.555 57.944 57.345 0.074 0.000 1.274 184 W CB -0.271 29.223 29.460 0.058 0.000 1.138 184 W HN 0.010 nan 8.180 nan 0.000 0.515 185 M N -0.483 119.333 119.600 0.359 0.000 2.117 185 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 185 M C 1.849 178.301 176.300 0.253 0.000 1.065 185 M CA 1.703 57.199 55.300 0.326 0.000 1.114 185 M CB -1.931 30.867 32.600 0.331 0.000 1.361 185 M HN -0.076 nan 8.290 nan 0.000 0.408 186 T N 1.134 115.818 114.554 0.216 0.000 2.737 186 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 186 T C 1.701 176.430 174.700 0.049 0.000 1.040 186 T CA 1.776 63.949 62.100 0.123 0.000 1.142 186 T CB -0.235 68.746 68.868 0.189 0.000 0.861 186 T HN 0.522 nan 8.240 nan 0.000 0.456 187 A N 0.672 123.526 122.820 0.057 0.000 2.195 187 A HA 0.187 4.507 4.320 -0.000 0.000 0.210 187 A C 2.262 179.873 177.584 0.045 0.000 1.165 187 A CA 1.278 53.325 52.037 0.015 0.000 0.806 187 A CB -0.260 18.703 19.000 -0.060 0.000 0.847 187 A HN 0.611 nan 8.150 nan 0.000 0.482 188 T N -3.565 111.047 114.554 0.097 0.000 3.518 188 T HA 0.166 4.516 4.350 -0.000 0.000 0.211 188 T C 1.566 176.336 174.700 0.116 0.000 0.940 188 T CA 0.614 62.786 62.100 0.121 0.000 1.307 188 T CB -0.715 68.267 68.868 0.190 0.000 1.392 188 T HN -0.050 nan 8.240 nan 0.000 0.382 189 L N 1.347 122.679 121.223 0.182 0.000 2.042 189 L HA 0.163 4.503 4.340 -0.000 0.000 0.210 189 L C 2.536 179.469 176.870 0.105 0.000 1.076 189 L CA 1.385 56.371 54.840 0.242 0.000 0.749 189 L CB -1.069 41.248 42.059 0.430 0.000 0.893 189 L HN 0.386 nan 8.230 nan 0.000 0.432 190 L N -1.511 119.549 121.223 -0.271 0.000 2.081 190 L HA -0.207 4.132 4.340 -0.000 0.000 0.212 190 L C 2.302 179.139 176.870 -0.055 0.000 1.080 190 L CA 1.657 56.085 54.840 -0.687 0.000 0.754 190 L CB -0.451 41.132 42.059 -0.794 0.000 0.893 190 L HN 0.071 nan 8.230 nan 0.000 0.433 191 V N -0.771 119.148 119.914 0.008 0.000 2.283 191 V HA -0.230 3.890 4.120 -0.000 0.000 0.243 191 V C 2.493 178.623 176.094 0.060 0.000 1.039 191 V CA 1.704 64.039 62.300 0.057 0.000 1.016 191 V CB -0.677 31.166 31.823 0.034 0.000 0.650 191 V HN 0.491 nan 8.190 nan 0.000 0.449 192 Q N 0.139 119.980 119.800 0.068 0.000 2.291 192 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 192 Q C 1.415 177.455 176.000 0.066 0.000 0.976 192 Q CA 1.038 56.879 55.803 0.063 0.000 0.875 192 Q CB -0.330 28.451 28.738 0.073 0.000 0.927 192 Q HN 0.584 nan 8.270 nan 0.000 0.450 193 N N -0.153 118.613 118.700 0.110 0.000 2.236 193 N HA 0.146 4.886 4.740 -0.000 0.000 0.196 193 N C -0.220 175.234 175.510 -0.093 0.000 1.114 193 N CA 0.101 53.221 53.050 0.116 0.000 0.859 193 N CB 0.441 39.123 38.487 0.325 0.000 0.982 193 N HN 0.129 nan 8.380 nan 0.000 0.493 194 A N 0.981 123.738 122.820 -0.105 0.000 2.366 194 A HA 0.310 4.630 4.320 -0.000 0.000 0.249 194 A C 0.656 178.128 177.584 -0.188 0.000 1.084 194 A CA -0.517 51.365 52.037 -0.258 0.000 0.794 194 A CB 0.076 19.075 19.000 -0.003 0.000 1.034 194 A HN 0.434 nan 8.150 nan 0.000 0.491 195 N N 0.526 119.113 118.700 -0.187 0.000 2.347 195 N HA 0.301 5.041 4.740 -0.000 0.000 0.253 195 N C -2.487 172.980 175.510 -0.072 0.000 1.274 195 N CA -1.633 51.349 53.050 -0.113 0.000 0.941 195 N CB -0.334 38.096 38.487 -0.096 0.000 1.200 195 N HN 0.159 nan 8.380 nan 0.000 0.514 196 P HA -0.074 nan 4.420 nan 0.000 0.220 196 P C 0.216 177.490 177.300 -0.044 0.000 1.148 196 P CA 1.204 64.280 63.100 -0.040 0.000 0.803 196 P CB 0.180 31.862 31.700 -0.030 0.000 0.782 197 D N -1.314 119.058 120.400 -0.047 0.000 2.120 197 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 197 D C 2.022 178.276 176.300 -0.077 0.000 0.972 197 D CA 0.904 54.873 54.000 -0.052 0.000 0.837 197 D CB -0.816 39.959 40.800 -0.043 0.000 0.989 197 D HN 0.130 nan 8.370 nan 0.000 0.469 198 C N 1.195 120.440 119.300 -0.092 0.000 2.436 198 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 198 C C 2.632 177.543 174.990 -0.133 0.000 1.241 198 C CA 0.487 59.411 59.018 -0.158 0.000 1.721 198 C CB -0.657 26.995 27.740 -0.146 0.000 2.043 198 C HN 0.369 nan 8.230 nan 0.000 0.472 199 K N 0.485 120.837 120.400 -0.079 0.000 2.059 199 K HA -0.234 4.085 4.320 -0.000 0.000 0.212 199 K C 1.875 178.444 176.600 -0.053 0.000 1.050 199 K CA 2.346 58.603 56.287 -0.051 0.000 0.927 199 K CB -0.405 32.073 32.500 -0.036 0.000 0.714 199 K HN 0.465 nan 8.250 nan 0.000 0.447 200 T N 1.064 115.585 114.554 -0.055 0.000 2.746 200 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 200 T C 1.811 176.476 174.700 -0.059 0.000 1.039 200 T CA 1.674 63.745 62.100 -0.048 0.000 1.142 200 T CB -0.180 68.663 68.868 -0.042 0.000 0.866 200 T HN 0.202 nan 8.240 nan 0.000 0.444 201 I N 0.643 121.163 120.570 -0.083 0.000 2.179 201 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 201 I C 2.230 178.287 176.117 -0.100 0.000 1.088 201 I CA 1.198 62.439 61.300 -0.098 0.000 1.357 201 I CB -0.409 37.510 38.000 -0.135 0.000 1.051 201 I HN 0.188 nan 8.210 nan 0.000 0.409 202 L N 0.352 121.505 121.223 -0.118 0.000 2.046 202 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 202 L C 2.577 179.417 176.870 -0.050 0.000 1.077 202 L CA 1.501 56.287 54.840 -0.089 0.000 0.747 202 L CB -0.710 41.303 42.059 -0.078 0.000 0.896 202 L HN 0.171 nan 8.230 nan 0.000 0.432 203 K N 0.240 120.616 120.400 -0.040 0.000 2.057 203 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 203 K C 2.283 178.866 176.600 -0.029 0.000 1.049 203 K CA 1.425 57.697 56.287 -0.026 0.000 0.931 203 K CB -0.317 32.170 32.500 -0.020 0.000 0.714 203 K HN 0.300 nan 8.250 nan 0.000 0.440 204 A N 1.774 124.572 122.820 -0.036 0.000 1.902 204 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 204 A C 2.155 179.719 177.584 -0.034 0.000 1.181 204 A CA 1.156 53.173 52.037 -0.034 0.000 0.623 204 A CB -0.639 18.338 19.000 -0.037 0.000 0.818 204 A HN 0.173 nan 8.150 nan 0.000 0.443 205 L N -1.441 119.757 121.223 -0.041 0.000 2.012 205 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 205 L C 1.445 178.297 176.870 -0.030 0.000 1.073 205 L CA 1.187 56.004 54.840 -0.038 0.000 0.748 205 L CB -0.899 41.133 42.059 -0.045 0.000 0.891 205 L HN 0.727 nan 8.230 nan 0.000 0.431 206 G N -1.369 107.414 108.800 -0.029 0.000 2.663 206 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.686 206 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.686 206 G C -2.623 172.259 174.900 -0.029 0.000 1.288 206 G CA -1.034 44.050 45.100 -0.026 0.000 0.836 206 G HN 0.044 nan 8.290 nan 0.000 0.584 207 P HA 0.366 nan 4.420 nan 0.000 0.266 207 P C 1.145 178.411 177.300 -0.055 0.000 1.186 207 P CA 2.170 65.239 63.100 -0.050 0.000 0.767 207 P CB 0.454 32.119 31.700 -0.059 0.000 0.820 208 G N 0.680 109.439 108.800 -0.069 0.000 2.143 208 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.249 208 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.249 208 G C 0.396 175.271 174.900 -0.042 0.000 0.981 208 G CA -0.041 45.018 45.100 -0.067 0.000 0.665 208 G HN 0.856 nan 8.290 nan 0.000 0.528 209 A N 0.400 123.202 122.820 -0.030 0.000 2.371 209 A HA 0.761 5.081 4.320 -0.000 0.000 0.257 209 A C 1.028 178.610 177.584 -0.005 0.000 1.089 209 A CA 0.949 52.976 52.037 -0.016 0.000 0.794 209 A CB 0.322 19.314 19.000 -0.012 0.000 1.029 209 A HN 1.765 nan 8.150 nan 0.000 0.488 210 T N 0.281 114.835 114.554 -0.000 0.000 2.868 210 T HA 0.291 4.640 4.350 -0.000 0.000 0.292 210 T C 1.124 175.844 174.700 0.033 0.000 1.028 210 T CA -0.186 61.919 62.100 0.009 0.000 1.059 210 T CB 0.531 69.400 68.868 0.001 0.000 0.991 210 T HN 0.707 nan 8.240 nan 0.000 0.531 211 L N 0.644 121.892 121.223 0.042 0.000 2.042 211 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 211 L C 2.609 179.527 176.870 0.081 0.000 1.076 211 L CA 2.026 56.912 54.840 0.076 0.000 0.749 211 L CB -1.142 40.935 42.059 0.030 0.000 0.893 211 L HN 0.952 nan 8.230 nan 0.000 0.432 212 E N -0.006 120.218 120.200 0.040 0.000 2.077 212 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 212 E C 1.953 178.578 176.600 0.042 0.000 0.989 212 E CA 1.724 58.146 56.400 0.038 0.000 0.800 212 E CB -0.075 29.633 29.700 0.014 0.000 0.746 212 E HN 0.715 nan 8.360 nan 0.000 0.452 213 E N -0.042 120.175 120.200 0.028 0.000 2.072 213 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 213 E C 2.344 178.950 176.600 0.011 0.000 0.985 213 E CA 1.208 57.616 56.400 0.013 0.000 0.801 213 E CB -0.114 29.587 29.700 0.001 0.000 0.750 213 E HN 0.302 nan 8.360 nan 0.000 0.452 214 M N -0.176 119.448 119.600 0.040 0.000 2.108 214 M HA -0.223 4.256 4.480 -0.000 0.000 0.261 214 M C 2.285 178.599 176.300 0.023 0.000 1.066 214 M CA 1.549 56.870 55.300 0.035 0.000 1.107 214 M CB -0.199 32.498 32.600 0.162 0.000 1.356 214 M HN 0.192 nan 8.290 nan 0.000 0.406 215 M N -1.101 118.600 119.600 0.168 0.000 2.193 215 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 215 M C 2.034 178.383 176.300 0.082 0.000 1.071 215 M CA 1.456 56.889 55.300 0.222 0.000 1.140 215 M CB -0.375 32.359 32.600 0.224 0.000 1.369 215 M HN 0.209 nan 8.290 nan 0.000 0.423 216 T N 0.696 115.274 114.554 0.040 0.000 2.833 216 T HA -0.085 4.264 4.350 -0.000 0.000 0.269 216 T C 1.766 176.454 174.700 -0.019 0.000 1.054 216 T CA 1.494 63.602 62.100 0.013 0.000 1.135 216 T CB -0.282 68.590 68.868 0.007 0.000 0.869 216 T HN 0.480 nan 8.240 nan 0.000 0.466 217 A N -0.236 122.552 122.820 -0.053 0.000 2.123 217 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 217 A C 2.077 179.584 177.584 -0.129 0.000 1.152 217 A CA 0.480 52.465 52.037 -0.086 0.000 0.728 217 A CB -0.472 18.467 19.000 -0.101 0.000 0.814 217 A HN 0.598 nan 8.150 nan 0.000 0.464 218 C N 0.033 119.232 119.300 -0.168 0.000 3.000 218 C HA 0.264 4.723 4.460 -0.000 0.000 0.286 218 C C 0.729 175.693 174.990 -0.044 0.000 1.343 218 C CA -0.665 58.225 59.018 -0.213 0.000 1.742 218 C CB -1.134 26.235 27.740 -0.620 0.000 2.200 218 C HN 0.516 nan 8.230 nan 0.000 0.621 219 Q N 0.332 120.131 119.800 -0.002 0.000 2.332 219 Q HA 0.412 4.752 4.340 -0.000 0.000 0.263 219 Q C 1.172 177.178 176.000 0.011 0.000 0.979 219 Q CA 1.509 57.331 55.803 0.031 0.000 0.885 219 Q CB 0.958 29.714 28.738 0.031 0.000 1.218 219 Q HN 0.685 nan 8.270 nan 0.000 0.405 220 G N 1.326 110.138 108.800 0.021 0.000 2.850 220 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.207 220 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.207 220 G C -0.069 174.837 174.900 0.009 0.000 1.302 220 G CA -0.203 44.903 45.100 0.010 0.000 0.832 220 G HN 0.845 nan 8.290 nan 0.000 0.543 221 V N 0.000 119.913 119.914 -0.001 0.000 2.409 221 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 221 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 221 V CB 0.000 31.830 31.823 0.012 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556