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 1aum_1_A DATA FIRST_RESID 151 DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQASQE VKNWMTETLL VQNANPDcKT DATA SEQUENCE ILKALGPGAT LEEMMTAcQG 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 151 L HA 0.000 nan 4.340 nan 0.000 0.000 151 L C 0.000 176.856 176.870 -0.023 0.000 0.000 151 L CA 0.000 54.786 54.840 -0.090 0.000 0.000 151 L CB 0.000 41.993 42.059 -0.110 0.000 0.000 152 D N 1.034 121.417 120.400 -0.028 0.000 2.234 152 D HA -0.047 nan 4.640 nan 0.000 0.205 152 D C 0.062 176.391 176.300 0.050 0.000 0.962 152 D CA 0.808 54.813 54.000 0.009 0.000 0.855 152 D CB 0.679 41.477 40.800 -0.004 0.000 0.951 152 D HN 0.009 8.344 8.370 -0.059 0.000 0.500 153 I N 1.116 121.724 120.570 0.064 0.000 2.662 153 I HA -0.183 nan 4.170 nan 0.000 0.285 153 I C -0.724 175.575 176.117 0.303 0.000 1.161 153 I CA 0.686 62.093 61.300 0.178 0.000 1.415 153 I CB -0.573 37.545 38.000 0.196 0.000 1.385 153 I HN -0.470 7.707 8.210 -0.002 0.032 0.552 154 R N 6.635 127.259 120.500 0.206 0.000 2.621 154 R HA 0.339 nan 4.340 nan 0.000 0.284 154 R C -1.804 174.397 176.300 -0.166 0.000 0.998 154 R CA -1.844 54.288 56.100 0.053 0.000 0.895 154 R CB 3.201 33.513 30.300 0.019 0.000 1.195 154 R HN -0.009 8.355 8.270 0.157 0.000 0.450 155 Q N 4.586 123.982 119.800 -0.673 0.000 2.271 155 Q HA -0.161 nan 4.340 nan 0.000 0.273 155 Q C 0.180 176.041 176.000 -0.231 0.000 1.051 155 Q CA 0.688 56.106 55.803 -0.642 0.000 0.901 155 Q CB 0.862 29.012 28.738 -0.981 0.000 1.174 155 Q HN 0.205 7.953 8.270 -0.870 0.000 0.385 156 G N 7.149 115.889 108.800 -0.100 0.000 2.491 156 G HA2 0.038 nan 3.960 nan 0.000 0.238 156 G HA3 0.038 nan 3.960 nan 0.000 0.238 156 G C -0.459 174.417 174.900 -0.041 0.000 1.277 156 G CA -1.757 43.316 45.100 -0.045 0.000 0.851 156 G HN 0.264 8.845 8.290 -0.063 -0.329 0.573 157 P HA -0.141 nan 4.420 nan 0.000 0.226 157 P C -0.210 177.088 177.300 -0.003 0.000 1.146 157 P CA 1.812 64.900 63.100 -0.019 0.000 0.773 157 P CB 0.284 31.975 31.700 -0.014 0.000 0.772 158 K N -4.489 115.914 120.400 0.004 0.000 2.447 158 K HA 0.177 nan 4.320 nan 0.000 0.205 158 K C -0.802 175.815 176.600 0.029 0.000 1.059 158 K CA -0.869 55.428 56.287 0.016 0.000 1.065 158 K CB 0.286 32.794 32.500 0.013 0.000 0.885 158 K HN -0.316 7.871 8.250 0.001 0.063 0.545 159 E N 2.278 122.497 120.200 0.032 0.000 2.259 159 E HA 0.186 nan 4.350 nan 0.000 0.281 159 E C -1.883 174.773 176.600 0.093 0.000 1.037 159 E CA -2.682 53.751 56.400 0.055 0.000 0.854 159 E CB 0.451 30.182 29.700 0.052 0.000 1.051 159 E HN -0.595 7.642 8.360 0.016 0.133 0.409 160 P HA -0.026 nan 4.420 nan 0.000 0.266 160 P C -0.544 176.883 177.300 0.211 0.000 1.195 160 P CA 0.078 63.259 63.100 0.134 0.000 0.768 160 P CB 0.475 32.233 31.700 0.097 0.000 0.838 161 F N 5.442 125.448 119.950 0.092 0.000 2.120 161 F HA -0.500 nan 4.527 nan 0.000 0.300 161 F C 1.165 177.049 175.800 0.140 0.000 1.095 161 F CA 4.354 62.446 58.000 0.153 0.000 1.249 161 F CB 0.353 39.416 39.000 0.105 0.000 0.995 161 F HN 0.456 8.962 8.300 0.343 0.000 0.480 162 R N -1.792 118.758 120.500 0.084 0.000 2.096 162 R HA -0.397 nan 4.340 nan 0.000 0.235 162 R C 1.851 178.115 176.300 -0.061 0.000 1.127 162 R CA 2.955 59.029 56.100 -0.043 0.000 0.968 162 R CB -0.992 29.325 30.300 0.028 0.000 0.861 162 R HN 0.297 8.687 8.270 0.199 0.000 0.440 163 D N -1.037 119.373 120.400 0.017 0.000 2.117 163 D HA -0.254 nan 4.640 nan 0.000 0.198 163 D C 2.105 178.440 176.300 0.059 0.000 0.982 163 D CA 3.296 57.320 54.000 0.040 0.000 0.828 163 D CB -0.492 40.349 40.800 0.068 0.000 0.967 163 D HN -0.645 7.747 8.370 0.058 0.013 0.464 164 Y N 1.029 121.283 120.300 -0.076 0.000 2.181 164 Y HA -0.395 nan 4.550 nan 0.000 0.288 164 Y C 1.657 177.495 175.900 -0.102 0.000 1.146 164 Y CA 3.052 61.106 58.100 -0.076 0.000 1.164 164 Y CB -0.252 38.149 38.460 -0.099 0.000 0.982 164 Y HN -0.550 7.825 8.280 0.159 0.000 0.515 165 V N -0.118 119.477 119.914 -0.532 0.000 2.332 165 V HA -0.584 nan 4.120 nan 0.000 0.248 165 V C 2.178 178.229 176.094 -0.071 0.000 1.055 165 V CA 4.776 66.774 62.300 -0.503 0.000 1.038 165 V CB -1.263 30.265 31.823 -0.492 0.000 0.651 165 V HN 0.351 8.195 8.190 -0.463 0.069 0.450 166 D N -1.146 119.225 120.400 -0.049 0.000 2.117 166 D HA -0.222 nan 4.640 nan 0.000 0.197 166 D C 2.726 179.069 176.300 0.073 0.000 0.987 166 D CA 3.692 57.711 54.000 0.032 0.000 0.829 166 D CB -0.631 40.173 40.800 0.006 0.000 0.961 166 D HN -0.140 8.094 8.370 -0.092 0.081 0.460 167 R N -0.479 120.058 120.500 0.061 0.000 2.075 167 R HA -0.258 nan 4.340 nan 0.000 0.232 167 R C 2.287 178.624 176.300 0.063 0.000 1.126 167 R CA 3.058 59.201 56.100 0.072 0.000 0.963 167 R CB -0.034 30.332 30.300 0.110 0.000 0.858 167 R HN -0.399 7.898 8.270 0.045 0.000 0.435 168 F N 1.777 121.643 119.950 -0.141 0.000 2.091 168 F HA -0.440 nan 4.527 nan 0.000 0.299 168 F C 1.882 177.540 175.800 -0.236 0.000 1.103 168 F CA 4.180 62.041 58.000 -0.232 0.000 1.228 168 F CB 0.151 38.863 39.000 -0.479 0.000 0.984 168 F HN 0.231 8.583 8.300 0.087 0.000 0.477 169 Y N -2.900 117.458 120.300 0.096 0.000 2.421 169 Y HA -0.446 nan 4.550 nan 0.000 0.292 169 Y C 1.949 177.830 175.900 -0.031 0.000 1.136 169 Y CA 3.810 61.931 58.100 0.035 0.000 1.255 169 Y CB -0.334 38.144 38.460 0.030 0.000 0.991 169 Y HN 0.326 8.812 8.280 0.344 0.000 0.552 170 K N 0.134 120.569 120.400 0.060 0.000 2.062 170 K HA -0.312 nan 4.320 nan 0.000 0.205 170 K C 2.358 178.929 176.600 -0.049 0.000 1.051 170 K CA 3.635 59.932 56.287 0.017 0.000 0.941 170 K CB -0.273 32.238 32.500 0.018 0.000 0.719 170 K HN -0.350 7.798 8.250 0.073 0.146 0.440 171 T N 2.207 116.690 114.554 -0.120 0.000 2.821 171 T HA -0.203 nan 4.350 nan 0.000 0.267 171 T C 2.280 176.858 174.700 -0.204 0.000 1.046 171 T CA 4.301 66.299 62.100 -0.171 0.000 1.139 171 T CB -0.366 68.354 68.868 -0.247 0.000 0.871 171 T HN -0.539 7.625 8.240 -0.127 0.000 0.454 172 L N 0.888 121.944 121.223 -0.280 0.000 2.056 172 L HA -0.269 nan 4.340 nan 0.000 0.207 172 L C 1.938 178.743 176.870 -0.108 0.000 1.078 172 L CA 2.438 57.124 54.840 -0.256 0.000 0.749 172 L CB -0.356 41.466 42.059 -0.394 0.000 0.901 172 L HN -0.220 7.736 8.230 -0.328 0.077 0.433 173 R N -1.310 119.163 120.500 -0.046 0.000 2.120 173 R HA -0.351 nan 4.340 nan 0.000 0.234 173 R C 2.345 178.635 176.300 -0.018 0.000 1.123 173 R CA 3.309 59.410 56.100 0.002 0.000 0.975 173 R CB -0.376 29.944 30.300 0.034 0.000 0.866 173 R HN 0.230 8.371 8.270 -0.044 0.103 0.446 174 A N -0.664 122.132 122.820 -0.039 0.000 2.024 174 A HA -0.134 nan 4.320 nan 0.000 0.220 174 A C 1.032 178.593 177.584 -0.038 0.000 1.164 174 A CA 2.592 54.607 52.037 -0.037 0.000 0.643 174 A CB -0.683 18.288 19.000 -0.048 0.000 0.806 174 A HN -0.412 7.594 8.150 -0.055 0.112 0.451 175 E N -4.297 115.873 120.200 -0.049 0.000 2.474 175 E HA 0.131 nan 4.350 nan 0.000 0.195 175 E C -0.676 175.909 176.600 -0.025 0.000 1.039 175 E CA -1.283 55.091 56.400 -0.043 0.000 0.881 175 E CB -0.028 29.635 29.700 -0.061 0.000 0.970 175 E HN -0.664 7.500 8.360 -0.062 0.159 0.486 176 Q N -3.609 116.182 119.800 -0.015 0.000 2.435 176 Q HA -0.360 nan 4.340 nan 0.000 0.312 176 Q C -0.280 175.724 176.000 0.007 0.000 1.333 176 Q CA 0.545 56.348 55.803 0.001 0.000 0.883 176 Q CB -2.408 26.331 28.738 0.001 0.000 1.170 176 Q HN -0.358 7.700 8.270 -0.017 0.201 0.443 177 A N -1.481 121.342 122.820 0.006 0.000 2.483 177 A HA -0.048 nan 4.320 nan 0.000 0.238 177 A C -1.091 176.519 177.584 0.043 0.000 1.070 177 A CA 0.249 52.297 52.037 0.018 0.000 0.770 177 A CB 0.850 19.855 19.000 0.009 0.000 1.008 177 A HN -0.540 7.603 8.150 -0.005 0.004 0.497 178 S N 1.020 116.751 115.700 0.051 0.000 2.641 178 S HA -0.002 nan 4.470 nan 0.000 0.261 178 S C 1.181 175.832 174.600 0.085 0.000 1.257 178 S CA -0.920 57.317 58.200 0.062 0.000 0.983 178 S CB 1.420 64.656 63.200 0.060 0.000 0.990 178 S HN -0.255 8.082 8.310 0.046 0.000 0.572 179 Q N 1.148 120.997 119.800 0.081 0.000 2.084 179 Q HA -0.232 nan 4.340 nan 0.000 0.202 179 Q C 2.358 178.423 176.000 0.109 0.000 0.978 179 Q CA 3.324 59.179 55.803 0.087 0.000 0.844 179 Q CB -0.716 28.059 28.738 0.062 0.000 0.898 179 Q HN 0.700 9.010 8.270 0.067 0.000 0.426 180 E N -2.233 118.043 120.200 0.127 0.000 2.058 180 E HA -0.258 nan 4.350 nan 0.000 0.194 180 E C 2.521 179.326 176.600 0.341 0.000 0.997 180 E CA 3.079 59.602 56.400 0.204 0.000 0.801 180 E CB -0.631 29.204 29.700 0.224 0.000 0.746 180 E HN 0.301 8.726 8.360 0.108 0.000 0.450 181 V N 0.164 120.229 119.914 0.251 0.000 2.358 181 V HA -0.408 nan 4.120 nan 0.000 0.246 181 V C 1.931 178.156 176.094 0.217 0.000 1.047 181 V CA 4.484 66.927 62.300 0.237 0.000 1.035 181 V CB -0.714 31.170 31.823 0.102 0.000 0.658 181 V HN -0.418 7.876 8.190 0.173 0.000 0.452 182 K N -0.664 119.832 120.400 0.160 0.000 2.063 182 K HA -0.464 nan 4.320 nan 0.000 0.208 182 K C 2.418 179.117 176.600 0.166 0.000 1.048 182 K CA 3.869 60.248 56.287 0.154 0.000 0.928 182 K CB -0.492 32.121 32.500 0.188 0.000 0.713 182 K HN 0.306 8.642 8.250 0.144 0.000 0.442 183 N N -0.000 118.777 118.700 0.129 0.000 2.084 183 N HA -0.248 nan 4.740 nan 0.000 0.190 183 N C 2.032 177.549 175.510 0.011 0.000 1.030 183 N CA 2.941 56.007 53.050 0.027 0.000 0.849 183 N CB -0.566 37.871 38.487 -0.083 0.000 1.012 183 N HN -0.075 8.380 8.380 0.134 0.005 0.423 184 W N 0.393 121.724 121.300 0.052 0.000 2.338 184 W HA -0.306 nan 4.660 nan 0.000 0.304 184 W C 2.626 179.184 176.519 0.064 0.000 1.212 184 W CA 3.520 60.893 57.345 0.047 0.000 1.264 184 W CB -0.041 29.440 29.460 0.035 0.000 1.142 184 W HN -0.052 8.297 8.180 0.282 0.000 0.512 185 M N -2.262 117.522 119.600 0.307 0.000 2.175 185 M HA -0.293 nan 4.480 nan 0.000 0.264 185 M C 2.396 178.838 176.300 0.236 0.000 1.063 185 M CA 1.563 57.024 55.300 0.268 0.000 1.119 185 M CB -1.633 31.098 32.600 0.217 0.000 1.377 185 M HN 0.394 8.863 8.290 0.300 0.000 0.415 186 T N 2.510 117.155 114.554 0.152 0.000 2.777 186 T HA -0.298 nan 4.350 nan 0.000 0.266 186 T C 2.269 176.996 174.700 0.045 0.000 1.040 186 T CA 4.782 66.918 62.100 0.060 0.000 1.141 186 T CB -0.732 68.193 68.868 0.095 0.000 0.868 186 T HN -0.023 8.233 8.240 0.161 0.081 0.444 187 E N -0.423 119.810 120.200 0.054 0.000 2.106 187 E HA -0.354 nan 4.350 nan 0.000 0.192 187 E C 1.535 178.184 176.600 0.082 0.000 0.984 187 E CA 2.941 59.360 56.400 0.033 0.000 0.806 187 E CB 0.258 29.944 29.700 -0.024 0.000 0.750 187 E HN -0.076 8.321 8.360 0.061 0.000 0.458 188 T N -4.048 110.591 114.554 0.141 0.000 3.523 188 T HA 0.138 nan 4.350 nan 0.000 0.216 188 T C 1.339 176.135 174.700 0.161 0.000 0.922 188 T CA 2.019 64.214 62.100 0.158 0.000 1.558 188 T CB 0.224 69.213 68.868 0.201 0.000 1.424 188 T HN -0.312 8.031 8.240 0.171 0.000 0.452 189 L N 1.840 123.197 121.223 0.224 0.000 2.043 189 L HA -0.283 nan 4.340 nan 0.000 0.212 189 L C 1.952 178.985 176.870 0.272 0.000 1.075 189 L CA 2.752 57.772 54.840 0.300 0.000 0.752 189 L CB -0.405 41.889 42.059 0.392 0.000 0.891 189 L HN -0.324 8.050 8.230 0.238 0.000 0.432 190 L N -1.897 119.325 121.223 -0.001 0.000 2.042 190 L HA -0.311 nan 4.340 nan 0.000 0.210 190 L C 1.975 178.878 176.870 0.055 0.000 1.076 190 L CA 3.683 58.251 54.840 -0.454 0.000 0.749 190 L CB -0.462 41.165 42.059 -0.720 0.000 0.893 190 L HN 0.024 8.304 8.230 0.083 0.000 0.432 191 V N -1.027 118.941 119.914 0.089 0.000 2.323 191 V HA -0.441 nan 4.120 nan 0.000 0.244 191 V C 2.592 178.759 176.094 0.122 0.000 1.041 191 V CA 3.865 66.236 62.300 0.120 0.000 1.025 191 V CB -0.553 31.313 31.823 0.072 0.000 0.656 191 V HN -0.629 7.594 8.190 0.061 0.004 0.451 192 Q N -0.647 119.227 119.800 0.122 0.000 2.226 192 Q HA -0.352 nan 4.340 nan 0.000 0.204 192 Q C 2.399 178.468 176.000 0.116 0.000 0.975 192 Q CA 3.367 59.235 55.803 0.108 0.000 0.866 192 Q CB -0.079 28.725 28.738 0.111 0.000 0.915 192 Q HN 0.594 8.834 8.270 0.126 0.106 0.440 193 N N -2.197 116.611 118.700 0.180 0.000 2.270 193 N HA 0.054 nan 4.740 nan 0.000 0.198 193 N C -1.688 173.819 175.510 -0.005 0.000 1.117 193 N CA -0.925 52.221 53.050 0.160 0.000 0.845 193 N CB 0.168 38.851 38.487 0.327 0.000 0.980 193 N HN 0.102 8.592 8.380 0.230 0.028 0.486 194 A N -0.233 122.607 122.820 0.034 0.000 2.313 194 A HA 0.070 nan 4.320 nan 0.000 0.261 194 A C -0.902 176.622 177.584 -0.099 0.000 1.090 194 A CA -0.314 51.682 52.037 -0.069 0.000 0.807 194 A CB 0.589 19.684 19.000 0.158 0.000 1.055 194 A HN -0.564 7.479 8.150 0.121 0.180 0.492 195 N N 0.210 118.840 118.700 -0.116 0.000 2.354 195 N HA 0.168 nan 4.740 nan 0.000 0.246 195 N C -0.367 175.119 175.510 -0.040 0.000 1.285 195 N CA -1.623 51.382 53.050 -0.076 0.000 0.925 195 N CB -1.396 37.051 38.487 -0.066 0.000 1.174 195 N HN -0.067 8.612 8.380 -0.125 -0.374 0.478 196 P HA -0.324 nan 4.420 nan 0.000 0.215 196 P C 1.129 178.413 177.300 -0.026 0.000 1.163 196 P CA 3.499 66.585 63.100 -0.022 0.000 0.894 196 P CB -0.084 31.605 31.700 -0.018 0.000 0.791 197 D N -2.201 118.183 120.400 -0.028 0.000 2.092 197 D HA -0.320 nan 4.640 nan 0.000 0.193 197 D C 1.951 178.219 176.300 -0.052 0.000 0.994 197 D CA 3.281 57.261 54.000 -0.033 0.000 0.828 197 D CB -0.746 40.037 40.800 -0.027 0.000 0.963 197 D HN -0.142 8.213 8.370 -0.025 0.000 0.450 198 c N 0.429 118.992 118.600 -0.061 0.000 2.446 198 c HA -0.227 nan 4.570 nan 0.000 0.277 198 c C 1.397 175.427 174.090 -0.101 0.000 1.275 198 c CA 2.631 58.891 56.329 -0.115 0.000 1.727 198 c CB -1.009 41.430 42.510 -0.119 0.000 2.010 198 c HN 0.119 8.700 8.230 -0.043 -0.376 0.486 199 K N -0.614 119.758 120.400 -0.048 0.000 2.074 199 K HA -0.474 nan 4.320 nan 0.000 0.209 199 K C 2.100 178.681 176.600 -0.032 0.000 1.048 199 K CA 4.040 60.313 56.287 -0.023 0.000 0.926 199 K CB -0.200 32.297 32.500 -0.004 0.000 0.713 199 K HN 0.446 8.568 8.250 -0.037 0.106 0.444 200 T N 1.336 115.869 114.554 -0.036 0.000 2.674 200 T HA -0.279 nan 4.350 nan 0.000 0.265 200 T C 2.306 176.979 174.700 -0.044 0.000 1.039 200 T CA 4.537 66.618 62.100 -0.032 0.000 1.150 200 T CB -0.556 68.294 68.868 -0.030 0.000 0.864 200 T HN -0.673 7.536 8.240 -0.037 0.009 0.427 201 I N 1.315 121.846 120.570 -0.064 0.000 2.163 201 I HA -0.554 nan 4.170 nan 0.000 0.243 201 I C 1.599 177.665 176.117 -0.085 0.000 1.085 201 I CA 3.919 65.172 61.300 -0.078 0.000 1.347 201 I CB -0.205 37.731 38.000 -0.106 0.000 1.044 201 I HN -0.856 7.313 8.210 -0.069 0.000 0.408 202 L N -2.647 118.513 121.223 -0.105 0.000 2.127 202 L HA -0.386 nan 4.340 nan 0.000 0.211 202 L C 3.022 179.864 176.870 -0.045 0.000 1.089 202 L CA 2.882 57.667 54.840 -0.091 0.000 0.757 202 L CB -0.717 41.285 42.059 -0.093 0.000 0.899 202 L HN 0.140 8.299 8.230 -0.119 0.000 0.434 203 K N -1.518 118.862 120.400 -0.032 0.000 2.148 203 K HA -0.207 nan 4.320 nan 0.000 0.204 203 K C 1.917 178.505 176.600 -0.020 0.000 1.050 203 K CA 2.134 58.411 56.287 -0.016 0.000 0.942 203 K CB -0.814 31.681 32.500 -0.008 0.000 0.724 203 K HN -0.214 7.999 8.250 -0.037 0.016 0.446 204 A N -1.042 121.761 122.820 -0.028 0.000 2.121 204 A HA -0.117 nan 4.320 nan 0.000 0.218 204 A C 1.215 178.782 177.584 -0.027 0.000 1.154 204 A CA 2.144 54.165 52.037 -0.026 0.000 0.679 204 A CB -1.131 17.851 19.000 -0.030 0.000 0.795 204 A HN -0.542 7.468 8.150 -0.035 0.119 0.458 205 L N -3.041 118.162 121.223 -0.032 0.000 2.217 205 L HA -0.182 nan 4.340 nan 0.000 0.211 205 L C 0.947 177.802 176.870 -0.024 0.000 1.107 205 L CA 0.279 55.101 54.840 -0.031 0.000 0.783 205 L CB 0.139 42.176 42.059 -0.037 0.000 0.919 205 L HN -0.520 7.522 8.230 -0.036 0.167 0.442 206 G N -2.767 106.021 108.800 -0.021 0.000 2.796 206 G HA2 -0.252 nan 3.960 nan 0.000 0.571 206 G HA3 -0.252 nan 3.960 nan 0.000 0.571 206 G C -2.405 172.482 174.900 -0.022 0.000 1.370 206 G CA -1.155 43.934 45.100 -0.018 0.000 0.856 206 G HN -0.674 7.582 8.290 -0.020 0.022 0.538 207 P HA -0.100 nan 4.420 nan 0.000 0.268 207 P C 0.175 177.448 177.300 -0.044 0.000 1.208 207 P CA 0.297 63.374 63.100 -0.038 0.000 0.777 207 P CB -0.040 31.637 31.700 -0.038 0.000 0.875 208 G N 1.594 110.357 108.800 -0.061 0.000 2.184 208 G HA2 -0.331 nan 3.960 nan 0.000 0.264 208 G HA3 -0.331 nan 3.960 nan 0.000 0.264 208 G C -0.320 174.554 174.900 -0.043 0.000 0.975 208 G CA 0.079 45.143 45.100 -0.060 0.000 0.642 208 G HN 0.448 8.693 8.290 -0.076 0.000 0.536 209 A N 0.161 122.961 122.820 -0.033 0.000 2.511 209 A HA -0.030 nan 4.320 nan 0.000 0.242 209 A C 0.602 178.177 177.584 -0.015 0.000 1.069 209 A CA 0.253 52.277 52.037 -0.022 0.000 0.763 209 A CB 0.503 19.491 19.000 -0.020 0.000 1.001 209 A HN -0.542 7.524 8.150 -0.035 0.064 0.498 210 T N 0.481 115.030 114.554 -0.008 0.000 2.847 210 T HA 0.132 nan 4.350 nan 0.000 0.279 210 T C 0.604 175.317 174.700 0.022 0.000 0.984 210 T CA -1.477 60.624 62.100 0.001 0.000 0.988 210 T CB 1.645 70.510 68.868 -0.004 0.000 1.040 210 T HN -0.020 8.554 8.240 -0.011 -0.341 0.528 211 L N 0.093 121.335 121.223 0.031 0.000 2.042 211 L HA -0.334 nan 4.340 nan 0.000 0.210 211 L C 1.499 178.404 176.870 0.058 0.000 1.076 211 L CA 3.405 58.279 54.840 0.056 0.000 0.749 211 L CB -0.459 41.612 42.059 0.020 0.000 0.893 211 L HN 0.326 8.570 8.230 0.022 0.000 0.432 212 E N -2.010 118.203 120.200 0.021 0.000 2.058 212 E HA -0.375 nan 4.350 nan 0.000 0.194 212 E C 2.760 179.376 176.600 0.026 0.000 0.997 212 E CA 3.750 60.160 56.400 0.018 0.000 0.801 212 E CB -0.933 28.766 29.700 -0.001 0.000 0.746 212 E HN 0.434 8.791 8.360 0.007 0.007 0.450 213 E N -0.229 119.980 120.200 0.014 0.000 2.153 213 E HA -0.304 nan 4.350 nan 0.000 0.194 213 E C 2.735 179.331 176.600 -0.007 0.000 0.988 213 E CA 2.710 59.110 56.400 -0.000 0.000 0.811 213 E CB -0.205 29.490 29.700 -0.010 0.000 0.746 213 E HN -0.410 7.884 8.360 0.010 0.073 0.466 214 M N -0.368 119.245 119.600 0.021 0.000 2.132 214 M HA -0.379 nan 4.480 nan 0.000 0.263 214 M C 2.299 178.588 176.300 -0.018 0.000 1.065 214 M CA 4.144 59.437 55.300 -0.011 0.000 1.122 214 M CB 0.167 32.836 32.600 0.116 0.000 1.365 214 M HN -0.095 8.118 8.290 0.045 0.104 0.411 215 M N -2.160 117.559 119.600 0.198 0.000 2.117 215 M HA -0.367 nan 4.480 nan 0.000 0.262 215 M C 1.905 178.260 176.300 0.092 0.000 1.065 215 M CA 3.408 58.874 55.300 0.277 0.000 1.114 215 M CB -0.080 32.650 32.600 0.216 0.000 1.361 215 M HN 0.171 8.575 8.290 0.190 0.000 0.408 216 T N -1.428 113.145 114.554 0.033 0.000 2.708 216 T HA -0.122 nan 4.350 nan 0.000 0.266 216 T C 1.799 176.478 174.700 -0.036 0.000 1.037 216 T CA 3.488 65.590 62.100 0.002 0.000 1.146 216 T CB 0.370 69.235 68.868 -0.004 0.000 0.865 216 T HN -0.326 7.936 8.240 0.036 0.000 0.435 217 A N 2.041 124.816 122.820 -0.075 0.000 1.948 217 A HA -0.194 nan 4.320 nan 0.000 0.220 217 A C 1.126 178.618 177.584 -0.155 0.000 1.177 217 A CA 2.822 54.790 52.037 -0.114 0.000 0.636 217 A CB -0.292 18.625 19.000 -0.139 0.000 0.815 217 A HN 0.099 8.209 8.150 -0.067 0.000 0.449 218 c N -1.923 116.532 118.600 -0.240 0.000 2.647 218 c HA 0.397 nan 4.570 nan 0.000 0.296 218 c C -1.090 172.967 174.090 -0.056 0.000 1.403 218 c CA -1.624 54.559 56.329 -0.245 0.000 1.781 218 c CB -1.394 40.750 42.510 -0.610 0.000 2.464 218 c HN -0.337 7.719 8.230 -0.270 0.012 0.559 219 Q N 0.891 120.689 119.800 -0.004 0.000 2.421 219 Q HA -0.064 nan 4.340 nan 0.000 0.255 219 Q C -0.541 175.484 176.000 0.041 0.000 1.013 219 Q CA 1.178 57.013 55.803 0.054 0.000 0.895 219 Q CB 0.725 29.488 28.738 0.041 0.000 1.271 219 Q HN -0.602 7.588 8.270 -0.030 0.062 0.460 220 G N 0.000 108.834 108.800 0.057 0.000 5.446 220 G HA2 0.000 nan 3.960 nan 0.000 0.244 220 G HA3 0.000 nan 3.960 nan 0.000 0.244 220 G CA 0.000 45.126 45.100 0.043 0.000 0.502 220 G HN 0.000 8.334 8.290 0.073 0.000 0.925