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 1fos_1_G DATA FIRST_RESID 140 DATA SEQUENCE RRIRRERNKM AAAKSRNRRR ELTDTLQAET DQLEDEKSAL QTEIANLLKE DATA SEQUENCE KEKLEFILA 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 140 R HA 0.000 nan 4.340 nan 0.000 0.208 140 R C 0.000 176.300 176.300 -0.000 0.000 0.893 140 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 140 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 141 R N 1.048 121.548 120.500 -0.000 0.000 2.189 141 R HA 0.441 4.782 4.340 0.001 0.000 0.223 141 R C 2.632 178.932 176.300 -0.000 0.000 1.092 141 R CA 2.464 58.564 56.100 -0.000 0.000 0.989 141 R CB -1.677 28.623 30.300 -0.000 0.000 0.876 141 R HN 1.508 nan 8.270 nan 0.000 0.457 142 I N 0.232 120.802 120.570 -0.000 0.000 2.353 142 I HA 0.087 4.258 4.170 0.001 0.000 0.248 142 I C 2.571 178.688 176.117 -0.000 0.000 1.119 142 I CA 1.921 63.221 61.300 -0.000 0.000 1.417 142 I CB -0.870 37.130 38.000 -0.000 0.000 1.078 142 I HN 0.485 nan 8.210 nan 0.000 0.421 143 R N 0.043 120.543 120.500 -0.000 0.000 2.094 143 R HA -0.204 4.137 4.340 0.001 0.000 0.239 143 R C 2.605 178.905 176.300 -0.000 0.000 1.137 143 R CA 2.211 58.311 56.100 -0.000 0.000 0.943 143 R CB -0.446 29.854 30.300 -0.000 0.000 0.850 143 R HN 0.649 nan 8.270 nan 0.000 0.433 144 R N 0.171 120.671 120.500 -0.000 0.000 2.094 144 R HA -0.191 4.149 4.340 0.001 0.000 0.239 144 R C 2.304 178.604 176.300 -0.000 0.000 1.137 144 R CA 2.267 58.367 56.100 -0.000 0.000 0.943 144 R CB -0.362 29.938 30.300 -0.000 0.000 0.850 144 R HN 0.468 nan 8.270 nan 0.000 0.433 145 E N 0.116 120.316 120.200 -0.000 0.000 2.038 145 E HA -0.203 4.147 4.350 0.001 0.000 0.195 145 E C 2.169 178.769 176.600 -0.000 0.000 1.000 145 E CA 1.152 57.552 56.400 -0.000 0.000 0.803 145 E CB -0.146 29.554 29.700 -0.000 0.000 0.750 145 E HN 0.269 nan 8.360 nan 0.000 0.448 146 R N 0.712 121.212 120.500 -0.000 0.000 2.105 146 R HA -0.106 4.234 4.340 0.001 0.000 0.239 146 R C 2.269 178.569 176.300 -0.000 0.000 1.135 146 R CA 1.275 57.376 56.100 -0.000 0.000 0.967 146 R CB -0.269 30.031 30.300 -0.000 0.000 0.861 146 R HN 0.239 nan 8.270 nan 0.000 0.442 147 N N 0.905 119.605 118.700 -0.000 0.000 2.216 147 N HA -0.178 4.563 4.740 0.001 0.000 0.183 147 N C 1.717 177.227 175.510 -0.000 0.000 1.017 147 N CA 0.852 53.902 53.050 -0.000 0.000 0.861 147 N CB 0.124 38.611 38.487 -0.000 0.000 0.986 147 N HN 0.126 nan 8.380 nan 0.000 0.428 148 K N 0.631 121.031 120.400 -0.000 0.000 2.103 148 K HA -0.110 4.210 4.320 0.001 0.000 0.207 148 K C 2.083 178.683 176.600 -0.000 0.000 1.048 148 K CA 1.173 57.460 56.287 -0.000 0.000 0.930 148 K CB -0.003 32.497 32.500 -0.000 0.000 0.716 148 K HN 0.194 nan 8.250 nan 0.000 0.444 149 M N -0.306 119.294 119.600 -0.000 0.000 2.319 149 M HA -0.070 4.411 4.480 0.001 0.000 0.265 149 M C 2.029 178.329 176.300 -0.000 0.000 1.068 149 M CA 1.130 56.430 55.300 -0.000 0.000 1.118 149 M CB 0.075 32.675 32.600 -0.000 0.000 1.395 149 M HN 0.304 nan 8.290 nan 0.000 0.435 150 A N 0.146 122.966 122.820 -0.000 0.000 1.873 150 A HA -0.026 4.294 4.320 0.001 0.000 0.215 150 A C 2.283 179.867 177.584 -0.000 0.000 1.186 150 A CA 1.693 53.730 52.037 -0.000 0.000 0.616 150 A CB -0.951 18.049 19.000 -0.000 0.000 0.823 150 A HN 0.479 nan 8.150 nan 0.000 0.442 151 A N 0.115 122.935 122.820 -0.000 0.000 1.883 151 A HA 0.083 4.403 4.320 0.001 0.000 0.217 151 A C 2.547 180.131 177.584 -0.000 0.000 1.186 151 A CA 2.460 54.497 52.037 -0.000 0.000 0.624 151 A CB -1.233 17.767 19.000 -0.000 0.000 0.822 151 A HN 1.156 nan 8.150 nan 0.000 0.444 152 A N -0.195 122.625 122.820 -0.000 0.000 1.892 152 A HA -0.271 4.050 4.320 0.001 0.000 0.218 152 A C 2.167 179.751 177.584 -0.000 0.000 1.188 152 A CA 2.381 54.418 52.037 -0.000 0.000 0.631 152 A CB -0.568 18.432 19.000 -0.000 0.000 0.822 152 A HN 0.604 nan 8.150 nan 0.000 0.447 153 K N -0.546 119.854 120.400 -0.000 0.000 2.057 153 K HA -0.144 4.177 4.320 0.001 0.000 0.207 153 K C 2.367 178.967 176.600 -0.000 0.000 1.049 153 K CA 1.652 57.939 56.287 -0.000 0.000 0.931 153 K CB -0.240 32.260 32.500 -0.000 0.000 0.714 153 K HN 0.457 nan 8.250 nan 0.000 0.440 154 S N 0.350 116.050 115.700 -0.000 0.000 2.368 154 S HA -0.111 4.360 4.470 0.001 0.000 0.224 154 S C 1.931 176.531 174.600 -0.000 0.000 1.029 154 S CA 0.974 59.174 58.200 -0.000 0.000 0.988 154 S CB -0.145 63.055 63.200 -0.000 0.000 0.838 154 S HN 0.359 nan 8.310 nan 0.000 0.462 155 R N 1.107 121.607 120.500 -0.000 0.000 2.083 155 R HA -0.026 4.314 4.340 0.001 0.000 0.237 155 R C 2.245 178.545 176.300 -0.000 0.000 1.137 155 R CA 1.760 57.860 56.100 -0.000 0.000 0.951 155 R CB -0.545 29.755 30.300 -0.000 0.000 0.851 155 R HN 0.464 nan 8.270 nan 0.000 0.434 156 N N 0.750 119.450 118.700 -0.000 0.000 2.149 156 N HA -0.168 4.572 4.740 0.001 0.000 0.188 156 N C 1.708 177.218 175.510 -0.000 0.000 1.019 156 N CA 1.201 54.251 53.050 -0.000 0.000 0.857 156 N CB -0.255 38.232 38.487 -0.000 0.000 0.997 156 N HN 0.272 nan 8.380 nan 0.000 0.426 157 R N 0.898 121.398 120.500 -0.000 0.000 2.080 157 R HA 0.011 4.351 4.340 0.001 0.000 0.236 157 R C 2.281 178.581 176.300 -0.000 0.000 1.137 157 R CA 1.179 57.279 56.100 -0.000 0.000 0.943 157 R CB -0.200 30.100 30.300 -0.000 0.000 0.846 157 R HN 0.256 nan 8.270 nan 0.000 0.431 158 R N 0.141 120.641 120.500 -0.000 0.000 2.120 158 R HA -0.099 4.242 4.340 0.001 0.000 0.234 158 R C 2.367 178.667 176.300 -0.000 0.000 1.123 158 R CA 1.195 57.295 56.100 -0.000 0.000 0.975 158 R CB -0.144 30.156 30.300 -0.000 0.000 0.866 158 R HN 0.227 nan 8.270 nan 0.000 0.446 159 R N 0.520 121.020 120.500 -0.000 0.000 2.061 159 R HA -0.107 4.233 4.340 0.001 0.000 0.230 159 R C 2.172 178.472 176.300 -0.000 0.000 1.140 159 R CA 1.305 57.405 56.100 -0.000 0.000 0.940 159 R CB -0.198 30.102 30.300 -0.000 0.000 0.839 159 R HN 0.269 nan 8.270 nan 0.000 0.429 160 E N 0.744 120.944 120.200 -0.000 0.000 2.130 160 E HA -0.239 4.111 4.350 0.001 0.000 0.196 160 E C 2.069 178.669 176.600 -0.000 0.000 0.998 160 E CA 1.222 57.622 56.400 -0.000 0.000 0.806 160 E CB -0.096 29.604 29.700 -0.000 0.000 0.738 160 E HN 0.211 nan 8.360 nan 0.000 0.459 161 L N 0.774 121.997 121.223 -0.000 0.000 1.988 161 L HA -0.174 4.166 4.340 0.001 0.000 0.207 161 L C 2.753 179.623 176.870 -0.000 0.000 1.071 161 L CA 2.247 57.087 54.840 -0.000 0.000 0.744 161 L CB -0.679 41.380 42.059 0.000 0.000 0.893 161 L HN 0.172 nan 8.230 nan 0.000 0.433 162 T N -3.808 110.746 114.554 -0.000 0.000 2.759 162 T HA -0.241 4.109 4.350 0.001 0.000 0.269 162 T C 1.760 176.460 174.700 -0.000 0.000 1.042 162 T CA 1.486 63.586 62.100 -0.000 0.000 1.140 162 T CB -0.685 68.183 68.868 -0.000 0.000 0.864 162 T HN 0.376 nan 8.240 nan 0.000 0.455 163 D N 1.601 122.000 120.400 -0.000 0.000 2.144 163 D HA -0.066 4.574 4.640 0.001 0.000 0.200 163 D C 2.535 178.835 176.300 -0.000 0.000 0.978 163 D CA 1.854 55.854 54.000 -0.000 0.000 0.833 163 D CB -0.351 40.449 40.800 -0.000 0.000 0.961 163 D HN 0.703 nan 8.370 nan 0.000 0.470 164 T N -0.690 113.864 114.554 -0.000 0.000 2.812 164 T HA -0.050 4.300 4.350 0.001 0.000 0.264 164 T C 2.439 177.139 174.700 -0.000 0.000 1.042 164 T CA 0.414 62.514 62.100 -0.000 0.000 1.140 164 T CB -0.584 68.284 68.868 -0.000 0.000 0.870 164 T HN 0.094 nan 8.240 nan 0.000 0.445 165 L N 0.981 122.204 121.223 -0.000 0.000 1.990 165 L HA -0.223 4.117 4.340 0.001 0.000 0.213 165 L C 3.123 179.993 176.870 -0.000 0.000 1.072 165 L CA 1.920 56.760 54.840 -0.000 0.000 0.755 165 L CB -0.719 41.340 42.059 0.000 0.000 0.889 165 L HN 0.297 nan 8.230 nan 0.000 0.432 166 Q N 0.112 119.912 119.800 -0.000 0.000 2.133 166 Q HA -0.255 4.085 4.340 0.001 0.000 0.208 166 Q C 2.023 178.023 176.000 -0.000 0.000 0.991 166 Q CA 2.477 58.280 55.803 -0.000 0.000 0.867 166 Q CB -0.290 28.448 28.738 -0.000 0.000 0.911 166 Q HN 0.489 nan 8.270 nan 0.000 0.417 167 A N -0.167 122.653 122.820 -0.000 0.000 1.929 167 A HA -0.132 4.188 4.320 0.001 0.000 0.216 167 A C 2.028 179.612 177.584 -0.000 0.000 1.176 167 A CA 1.361 53.398 52.037 -0.000 0.000 0.628 167 A CB -0.683 18.316 19.000 -0.000 0.000 0.816 167 A HN 0.604 nan 8.150 nan 0.000 0.444 168 E N -0.148 120.052 120.200 -0.000 0.000 2.051 168 E HA -0.208 4.143 4.350 0.001 0.000 0.192 168 E C 2.121 178.721 176.600 -0.000 0.000 0.991 168 E CA 2.112 58.512 56.400 -0.000 0.000 0.799 168 E CB -0.240 29.460 29.700 0.000 0.000 0.748 168 E HN 0.692 nan 8.360 nan 0.000 0.449 169 T N -0.940 113.614 114.554 -0.000 0.000 2.777 169 T HA -0.163 4.188 4.350 0.001 0.000 0.266 169 T C 1.522 176.222 174.700 -0.000 0.000 1.040 169 T CA 1.486 63.586 62.100 -0.000 0.000 1.141 169 T CB -0.449 68.418 68.868 -0.000 0.000 0.868 169 T HN 0.051 nan 8.240 nan 0.000 0.444 170 D N 1.382 121.782 120.400 -0.000 0.000 2.158 170 D HA -0.112 4.529 4.640 0.001 0.000 0.197 170 D C 2.456 178.756 176.300 -0.000 0.000 0.995 170 D CA 1.376 55.376 54.000 -0.000 0.000 0.846 170 D CB -0.340 40.460 40.800 -0.000 0.000 0.941 170 D HN 0.664 nan 8.370 nan 0.000 0.456 171 Q N -0.263 119.537 119.800 -0.000 0.000 2.079 171 Q HA -0.033 4.308 4.340 0.001 0.000 0.200 171 Q C 2.548 178.548 176.000 -0.000 0.000 0.974 171 Q CA 0.605 56.408 55.803 -0.000 0.000 0.840 171 Q CB -0.079 28.659 28.738 -0.000 0.000 0.898 171 Q HN 0.302 nan 8.270 nan 0.000 0.430 172 L N 0.763 121.986 121.223 -0.000 0.000 2.012 172 L HA -0.240 4.101 4.340 0.001 0.000 0.210 172 L C 2.310 179.180 176.870 -0.000 0.000 1.073 172 L CA 1.366 56.206 54.840 0.000 0.000 0.748 172 L CB -0.411 41.648 42.059 0.000 0.000 0.891 172 L HN 0.279 nan 8.230 nan 0.000 0.431 173 E N 0.115 120.315 120.200 -0.000 0.000 2.130 173 E HA -0.269 4.082 4.350 0.001 0.000 0.196 173 E C 1.700 178.300 176.600 -0.000 0.000 0.998 173 E CA 1.801 58.201 56.400 -0.000 0.000 0.806 173 E CB -0.031 29.669 29.700 -0.000 0.000 0.738 173 E HN 0.511 nan 8.360 nan 0.000 0.459 174 D N -0.122 120.278 120.400 -0.000 0.000 2.117 174 D HA -0.151 4.490 4.640 0.001 0.000 0.198 174 D C 1.788 178.088 176.300 -0.000 0.000 0.982 174 D CA 0.934 54.934 54.000 -0.000 0.000 0.828 174 D CB 0.034 40.833 40.800 -0.000 0.000 0.967 174 D HN 0.152 nan 8.370 nan 0.000 0.464 175 E N 0.585 120.785 120.200 -0.000 0.000 2.072 175 E HA -0.199 4.151 4.350 0.001 0.000 0.190 175 E C 1.931 178.531 176.600 0.000 0.000 0.982 175 E CA 0.692 57.092 56.400 -0.000 0.000 0.803 175 E CB 0.131 29.831 29.700 0.000 0.000 0.755 175 E HN 0.080 nan 8.360 nan 0.000 0.453 176 K N 0.613 121.013 120.400 0.000 0.000 2.057 176 K HA -0.154 4.167 4.320 0.001 0.000 0.207 176 K C 2.246 178.846 176.600 -0.000 0.000 1.049 176 K CA 1.483 57.770 56.287 0.000 0.000 0.931 176 K CB -0.276 32.224 32.500 0.000 0.000 0.714 176 K HN 0.007 nan 8.250 nan 0.000 0.440 177 S N 0.438 116.138 115.700 -0.000 0.000 2.378 177 S HA -0.206 4.265 4.470 0.001 0.000 0.221 177 S C 2.108 176.707 174.600 -0.000 0.000 1.037 177 S CA 1.920 60.120 58.200 -0.000 0.000 1.069 177 S CB -0.597 62.603 63.200 -0.001 0.000 1.006 177 S HN 0.491 nan 8.310 nan 0.000 0.423 178 A N 1.853 124.673 122.820 -0.000 0.000 1.915 178 A HA -0.117 4.203 4.320 0.001 0.000 0.220 178 A C 2.348 179.932 177.584 -0.000 0.000 1.198 178 A CA 2.018 54.055 52.037 -0.000 0.000 0.647 178 A CB -1.159 17.841 19.000 -0.000 0.000 0.825 178 A HN 0.630 nan 8.150 nan 0.000 0.456 179 L N -1.052 120.172 121.223 0.000 0.000 1.970 179 L HA -0.298 4.043 4.340 0.001 0.000 0.212 179 L C 2.995 179.865 176.870 0.000 0.000 1.071 179 L CA 1.982 56.822 54.840 0.000 0.000 0.751 179 L CB -1.026 41.033 42.059 0.001 0.000 0.889 179 L HN 0.531 nan 8.230 nan 0.000 0.432 180 Q N -0.414 119.387 119.800 0.000 0.000 2.062 180 Q HA -0.297 4.043 4.340 0.001 0.000 0.209 180 Q C 2.204 178.204 176.000 -0.000 0.000 0.996 180 Q CA 2.598 58.401 55.803 0.000 0.000 0.859 180 Q CB -0.647 28.091 28.738 -0.000 0.000 0.920 180 Q HN 0.650 nan 8.270 nan 0.000 0.415 181 T N -1.393 113.160 114.554 -0.001 0.000 2.881 181 T HA -0.190 4.161 4.350 0.001 0.000 0.270 181 T C 1.655 176.354 174.700 -0.001 0.000 1.068 181 T CA 1.494 63.594 62.100 -0.001 0.000 1.131 181 T CB -0.028 68.839 68.868 -0.002 0.000 0.871 181 T HN 0.387 nan 8.240 nan 0.000 0.479 182 E N 0.213 120.412 120.200 -0.000 0.000 2.072 182 E HA -0.026 4.325 4.350 0.001 0.000 0.190 182 E C 2.156 178.756 176.600 0.001 0.000 0.982 182 E CA 0.817 57.217 56.400 0.000 0.000 0.803 182 E CB -0.258 29.443 29.700 0.000 0.000 0.755 182 E HN 0.642 nan 8.360 nan 0.000 0.453 183 I N 0.997 121.568 120.570 0.001 0.000 2.361 183 I HA -0.258 3.913 4.170 0.001 0.000 0.251 183 I C 2.405 178.523 176.117 0.002 0.000 1.133 183 I CA 0.991 62.292 61.300 0.002 0.000 1.413 183 I CB -0.142 37.859 38.000 0.002 0.000 1.073 183 I HN 0.198 nan 8.210 nan 0.000 0.424 184 A N 0.501 123.321 122.820 0.001 0.000 1.897 184 A HA -0.170 4.151 4.320 0.001 0.000 0.215 184 A C 2.120 179.704 177.584 -0.001 0.000 1.181 184 A CA 1.437 53.474 52.037 -0.000 0.000 0.620 184 A CB -0.589 18.410 19.000 -0.001 0.000 0.821 184 A HN 0.389 nan 8.150 nan 0.000 0.443 185 N N 0.216 118.916 118.700 -0.001 0.000 2.043 185 N HA -0.131 4.610 4.740 0.001 0.000 0.193 185 N C 1.809 177.319 175.510 0.001 0.000 1.037 185 N CA 1.579 54.628 53.050 -0.001 0.000 0.851 185 N CB -0.423 38.064 38.487 -0.001 0.000 1.027 185 N HN 0.456 nan 8.380 nan 0.000 0.422 186 L N 1.382 122.606 121.223 0.002 0.000 1.990 186 L HA -0.198 4.142 4.340 0.001 0.000 0.213 186 L C 2.463 179.337 176.870 0.006 0.000 1.072 186 L CA 1.068 55.911 54.840 0.004 0.000 0.755 186 L CB -0.578 41.483 42.059 0.004 0.000 0.889 186 L HN 0.172 nan 8.230 nan 0.000 0.432 187 L N -0.561 120.665 121.223 0.005 0.000 2.081 187 L HA -0.279 4.061 4.340 0.001 0.000 0.212 187 L C 2.691 179.565 176.870 0.007 0.000 1.080 187 L CA 1.454 56.298 54.840 0.007 0.000 0.754 187 L CB -0.553 41.509 42.059 0.005 0.000 0.893 187 L HN 0.289 nan 8.230 nan 0.000 0.433 188 K N -0.144 120.257 120.400 0.002 0.000 2.026 188 K HA -0.235 4.085 4.320 0.001 0.000 0.208 188 K C 2.052 178.653 176.600 0.002 0.000 1.048 188 K CA 1.518 57.803 56.287 -0.002 0.000 0.929 188 K CB -0.074 32.421 32.500 -0.008 0.000 0.713 188 K HN 0.114 nan 8.250 nan 0.000 0.439 189 E N 1.394 121.597 120.200 0.005 0.000 2.153 189 E HA -0.177 4.173 4.350 0.001 0.000 0.194 189 E C 1.802 178.413 176.600 0.018 0.000 0.988 189 E CA 1.341 57.747 56.400 0.010 0.000 0.811 189 E CB 0.112 29.816 29.700 0.008 0.000 0.746 189 E HN 0.128 nan 8.360 nan 0.000 0.466 190 K N 0.025 120.435 120.400 0.018 0.000 2.062 190 K HA -0.132 4.189 4.320 0.001 0.000 0.205 190 K C 1.851 178.473 176.600 0.037 0.000 1.051 190 K CA 1.202 57.503 56.287 0.024 0.000 0.941 190 K CB 0.071 32.582 32.500 0.019 0.000 0.719 190 K HN 0.045 nan 8.250 nan 0.000 0.440 191 E N 1.038 121.259 120.200 0.036 0.000 2.047 191 E HA -0.159 4.191 4.350 0.001 0.000 0.191 191 E C 1.945 178.594 176.600 0.082 0.000 0.987 191 E CA 1.080 57.513 56.400 0.055 0.000 0.799 191 E CB 0.016 29.736 29.700 0.033 0.000 0.752 191 E HN 0.293 nan 8.360 nan 0.000 0.449 192 K N 0.608 121.037 120.400 0.049 0.000 2.015 192 K HA -0.157 4.163 4.320 0.001 0.000 0.216 192 K C 2.409 179.076 176.600 0.111 0.000 1.052 192 K CA 1.275 57.594 56.287 0.053 0.000 0.937 192 K CB -0.330 32.180 32.500 0.018 0.000 0.719 192 K HN 0.083 nan 8.250 nan 0.000 0.446 193 L N 0.777 122.047 121.223 0.078 0.000 2.017 193 L HA -0.216 4.125 4.340 0.001 0.000 0.208 193 L C 2.355 179.274 176.870 0.081 0.000 1.073 193 L CA 1.400 56.283 54.840 0.072 0.000 0.745 193 L CB -0.418 41.667 42.059 0.043 0.000 0.894 193 L HN 0.268 nan 8.230 nan 0.000 0.432 194 E N -0.333 119.916 120.200 0.081 0.000 2.085 194 E HA -0.274 4.077 4.350 0.001 0.000 0.194 194 E C 1.997 178.648 176.600 0.085 0.000 0.994 194 E CA 1.364 57.803 56.400 0.066 0.000 0.801 194 E CB -0.185 29.550 29.700 0.058 0.000 0.743 194 E HN 0.355 nan 8.360 nan 0.000 0.453 195 F N 0.882 120.832 119.950 -0.000 0.000 2.236 195 F HA -0.215 4.312 4.527 -0.000 0.000 0.302 195 F C 1.789 177.589 175.800 -0.000 0.000 1.073 195 F CA 1.229 59.229 58.000 -0.000 0.000 1.336 195 F CB 0.090 39.090 39.000 -0.000 0.000 1.040 195 F HN -0.029 nan 8.300 nan 0.000 0.507 196 I N -0.494 120.134 120.570 0.098 0.000 2.429 196 I HA -0.206 3.964 4.170 0.001 0.000 0.247 196 I C 1.857 177.945 176.117 -0.049 0.000 1.099 196 I CA 0.675 61.985 61.300 0.016 0.000 1.422 196 I CB -0.242 37.807 38.000 0.083 0.000 1.112 196 I HN 0.011 nan 8.210 nan 0.000 0.430 197 L N 1.013 122.225 121.223 -0.019 0.000 2.633 197 L HA 0.025 4.365 4.340 0.001 0.000 0.235 197 L C 1.451 178.288 176.870 -0.055 0.000 1.163 197 L CA -0.455 54.368 54.840 -0.028 0.000 0.859 197 L CB -0.907 41.148 42.059 -0.006 0.000 0.973 197 L HN 0.169 nan 8.230 nan 0.000 0.451 198 A N 0.000 122.759 122.820 -0.102 0.000 0.000 198 A HA 0.000 4.321 4.320 0.001 0.000 0.000 198 A CA 0.000 51.960 52.037 -0.129 0.000 0.000 198 A CB 0.000 18.852 19.000 -0.246 0.000 0.000 198 A HN 0.000 nan 8.150 nan 0.000 0.000