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_E DATA FIRST_RESID 139 DATA SEQUENCE KRRIRRERNK MAAAKSRNRR RELTDTLQAE TDQLEDEKSA LQTEIANLLK DATA SEQUENCE EKEKLEFILA 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 139 K HA 0.000 nan 4.320 nan 0.000 0.191 139 K C 0.000 176.600 176.600 -0.000 0.000 0.988 139 K CA 0.000 56.287 56.287 0.000 0.000 0.838 139 K CB 0.000 32.500 32.500 0.000 0.000 1.064 140 R N 1.572 122.072 120.500 -0.000 0.000 2.075 140 R HA 0.028 4.365 4.340 -0.005 0.000 0.230 140 R C 2.120 178.420 176.300 -0.000 0.000 1.140 140 R CA 1.608 57.709 56.100 -0.000 0.000 0.928 140 R CB -0.284 30.016 30.300 -0.000 0.000 0.834 140 R HN 0.095 nan 8.270 nan 0.000 0.429 141 R N 0.487 120.987 120.500 -0.000 0.000 2.178 141 R HA -0.216 4.122 4.340 -0.005 0.000 0.257 141 R C 2.224 178.524 176.300 -0.000 0.000 1.163 141 R CA 1.701 57.801 56.100 -0.000 0.000 0.981 141 R CB -0.389 29.911 30.300 -0.000 0.000 0.878 141 R HN 0.292 nan 8.270 nan 0.000 0.454 142 I N -0.878 119.692 120.570 -0.000 0.000 2.130 142 I HA -0.253 3.914 4.170 -0.005 0.000 0.232 142 I C 2.667 178.784 176.117 -0.000 0.000 1.064 142 I CA 1.015 62.315 61.300 -0.000 0.000 1.338 142 I CB -0.418 37.582 38.000 0.000 0.000 1.084 142 I HN 0.142 nan 8.210 nan 0.000 0.404 143 R N 0.999 121.499 120.500 -0.000 0.000 2.096 143 R HA -0.257 4.080 4.340 -0.005 0.000 0.240 143 R C 2.739 179.039 176.300 -0.000 0.000 1.139 143 R CA 2.383 58.483 56.100 -0.000 0.000 0.952 143 R CB -0.345 29.955 30.300 -0.000 0.000 0.854 143 R HN 0.297 nan 8.270 nan 0.000 0.436 144 R N 1.194 121.694 120.500 -0.000 0.000 2.096 144 R HA -0.206 4.131 4.340 -0.005 0.000 0.240 144 R C 2.056 178.356 176.300 -0.000 0.000 1.139 144 R CA 2.162 58.262 56.100 -0.000 0.000 0.952 144 R CB -1.442 28.858 30.300 -0.000 0.000 0.854 144 R HN 0.609 nan 8.270 nan 0.000 0.436 145 E N -0.402 119.798 120.200 -0.000 0.000 2.106 145 E HA -0.075 4.272 4.350 -0.005 0.000 0.192 145 E C 2.465 179.065 176.600 -0.000 0.000 0.984 145 E CA 0.874 57.274 56.400 -0.000 0.000 0.806 145 E CB -0.049 29.651 29.700 -0.000 0.000 0.750 145 E HN 0.502 nan 8.360 nan 0.000 0.458 146 R N 0.720 121.220 120.500 -0.000 0.000 2.073 146 R HA -0.105 4.232 4.340 -0.005 0.000 0.234 146 R C 2.225 178.525 176.300 -0.000 0.000 1.134 146 R CA 1.230 57.330 56.100 -0.000 0.000 0.952 146 R CB -0.367 29.933 30.300 -0.000 0.000 0.850 146 R HN 0.228 nan 8.270 nan 0.000 0.433 147 N N 1.124 119.824 118.700 -0.000 0.000 2.354 147 N HA -0.140 4.597 4.740 -0.005 0.000 0.179 147 N C 1.683 177.193 175.510 -0.000 0.000 1.021 147 N CA 0.680 53.730 53.050 -0.000 0.000 0.887 147 N CB 0.162 38.649 38.487 -0.000 0.000 0.974 147 N HN 0.158 nan 8.380 nan 0.000 0.437 148 K N 0.481 120.881 120.400 -0.000 0.000 2.063 148 K HA -0.126 4.191 4.320 -0.005 0.000 0.208 148 K C 2.045 178.645 176.600 -0.000 0.000 1.048 148 K CA 1.208 57.495 56.287 -0.000 0.000 0.928 148 K CB 0.051 32.551 32.500 -0.000 0.000 0.713 148 K HN 0.173 nan 8.250 nan 0.000 0.442 149 M N 0.097 119.697 119.600 -0.000 0.000 2.159 149 M HA -0.104 4.373 4.480 -0.005 0.000 0.263 149 M C 2.387 178.687 176.300 -0.000 0.000 1.063 149 M CA 1.540 56.840 55.300 -0.000 0.000 1.110 149 M CB -1.229 31.371 32.600 -0.000 0.000 1.374 149 M HN 0.177 nan 8.290 nan 0.000 0.411 150 A N 0.689 123.509 122.820 -0.000 0.000 1.873 150 A HA 0.087 4.405 4.320 -0.005 0.000 0.215 150 A C 2.534 180.118 177.584 -0.000 0.000 1.186 150 A CA 2.113 54.150 52.037 -0.000 0.000 0.616 150 A CB -1.047 17.953 19.000 -0.000 0.000 0.823 150 A HN 0.473 nan 8.150 nan 0.000 0.442 151 A N -0.094 122.726 122.820 -0.000 0.000 1.948 151 A HA 0.071 4.389 4.320 -0.005 0.000 0.220 151 A C 2.476 180.060 177.584 -0.000 0.000 1.177 151 A CA 2.356 54.393 52.037 -0.000 0.000 0.636 151 A CB -0.977 18.023 19.000 -0.000 0.000 0.815 151 A HN 1.066 nan 8.150 nan 0.000 0.449 152 A N -0.271 122.549 122.820 -0.000 0.000 1.873 152 A HA -0.136 4.181 4.320 -0.005 0.000 0.215 152 A C 2.162 179.746 177.584 -0.000 0.000 1.186 152 A CA 1.878 53.915 52.037 -0.000 0.000 0.616 152 A CB -0.436 18.564 19.000 -0.000 0.000 0.823 152 A HN 0.552 nan 8.150 nan 0.000 0.442 153 K N -0.321 120.079 120.400 -0.000 0.000 2.097 153 K HA -0.115 4.203 4.320 -0.005 0.000 0.205 153 K C 2.261 178.861 176.600 -0.000 0.000 1.050 153 K CA 1.619 57.906 56.287 -0.000 0.000 0.938 153 K CB -0.203 32.297 32.500 -0.000 0.000 0.718 153 K HN 0.409 nan 8.250 nan 0.000 0.442 154 S N 0.637 116.337 115.700 -0.000 0.000 2.345 154 S HA -0.086 4.382 4.470 -0.005 0.000 0.220 154 S C 1.956 176.556 174.600 -0.000 0.000 1.031 154 S CA 0.894 59.094 58.200 -0.000 0.000 0.996 154 S CB -0.135 63.065 63.200 -0.000 0.000 0.882 154 S HN 0.386 nan 8.310 nan 0.000 0.445 155 R N 1.163 121.663 120.500 -0.000 0.000 2.117 155 R HA -0.070 4.268 4.340 -0.005 0.000 0.243 155 R C 2.434 178.734 176.300 -0.000 0.000 1.143 155 R CA 1.529 57.629 56.100 -0.000 0.000 0.968 155 R CB -0.563 29.737 30.300 -0.000 0.000 0.863 155 R HN 0.514 nan 8.270 nan 0.000 0.444 156 N N 0.396 119.096 118.700 -0.000 0.000 2.000 156 N HA -0.247 4.490 4.740 -0.005 0.000 0.198 156 N C 2.302 177.812 175.510 -0.000 0.000 1.057 156 N CA 2.373 55.423 53.050 -0.000 0.000 0.858 156 N CB -0.209 38.278 38.487 -0.000 0.000 1.057 156 N HN 0.283 nan 8.380 nan 0.000 0.423 157 R N 2.156 122.656 120.500 -0.000 0.000 2.112 157 R HA -0.126 4.211 4.340 -0.005 0.000 0.242 157 R C 2.296 178.596 176.300 -0.000 0.000 1.137 157 R CA 1.911 58.011 56.100 -0.000 0.000 0.944 157 R CB -1.519 28.781 30.300 -0.000 0.000 0.857 157 R HN 0.397 nan 8.270 nan 0.000 0.435 158 R N -0.207 120.293 120.500 -0.000 0.000 2.105 158 R HA -0.174 4.163 4.340 -0.005 0.000 0.239 158 R C 2.648 178.948 176.300 -0.000 0.000 1.135 158 R CA 1.754 57.854 56.100 -0.000 0.000 0.967 158 R CB -0.407 29.893 30.300 -0.000 0.000 0.861 158 R HN 0.686 nan 8.270 nan 0.000 0.442 159 R N 1.502 122.002 120.500 -0.000 0.000 2.081 159 R HA -0.132 4.205 4.340 -0.005 0.000 0.235 159 R C 1.640 177.940 176.300 -0.000 0.000 1.131 159 R CA 1.747 57.847 56.100 -0.000 0.000 0.960 159 R CB -0.056 30.244 30.300 -0.000 0.000 0.856 159 R HN 0.277 nan 8.270 nan 0.000 0.436 160 E N 0.595 120.795 120.200 -0.000 0.000 2.158 160 E HA -0.143 4.204 4.350 -0.005 0.000 0.191 160 E C 2.078 178.678 176.600 -0.000 0.000 0.982 160 E CA 0.698 57.098 56.400 -0.000 0.000 0.823 160 E CB -0.162 29.538 29.700 -0.000 0.000 0.766 160 E HN 0.277 nan 8.360 nan 0.000 0.468 161 L N 2.105 123.328 121.223 -0.000 0.000 1.994 161 L HA -0.185 4.152 4.340 -0.005 0.000 0.208 161 L C 2.635 179.505 176.870 -0.000 0.000 1.071 161 L CA 2.622 57.462 54.840 -0.000 0.000 0.745 161 L CB -1.067 40.992 42.059 -0.000 0.000 0.892 161 L HN 0.204 nan 8.230 nan 0.000 0.431 162 T N -4.028 110.526 114.554 -0.000 0.000 2.708 162 T HA -0.197 4.150 4.350 -0.005 0.000 0.266 162 T C 1.840 176.540 174.700 -0.000 0.000 1.037 162 T CA 1.256 63.355 62.100 -0.000 0.000 1.146 162 T CB -0.797 68.071 68.868 -0.000 0.000 0.865 162 T HN 0.337 nan 8.240 nan 0.000 0.435 163 D N 1.003 121.403 120.400 -0.000 0.000 2.158 163 D HA -0.082 4.555 4.640 -0.005 0.000 0.197 163 D C 2.258 178.558 176.300 -0.000 0.000 0.995 163 D CA 1.561 55.561 54.000 -0.000 0.000 0.846 163 D CB -0.498 40.302 40.800 -0.000 0.000 0.941 163 D HN 0.470 nan 8.370 nan 0.000 0.456 164 T N 0.717 115.271 114.554 -0.000 0.000 2.732 164 T HA 0.001 4.349 4.350 -0.005 0.000 0.261 164 T C 2.170 176.870 174.700 -0.000 0.000 1.040 164 T CA 0.289 62.389 62.100 -0.000 0.000 1.145 164 T CB -0.096 68.772 68.868 -0.000 0.000 0.866 164 T HN 0.095 nan 8.240 nan 0.000 0.427 165 L N 1.108 122.331 121.223 -0.000 0.000 2.012 165 L HA -0.182 4.155 4.340 -0.005 0.000 0.210 165 L C 2.841 179.711 176.870 -0.000 0.000 1.073 165 L CA 1.670 56.510 54.840 -0.000 0.000 0.748 165 L CB -0.840 41.219 42.059 -0.000 0.000 0.891 165 L HN 0.314 nan 8.230 nan 0.000 0.431 166 Q N 0.643 120.443 119.800 -0.000 0.000 2.014 166 Q HA -0.216 4.121 4.340 -0.005 0.000 0.207 166 Q C 2.176 178.175 176.000 -0.000 0.000 0.993 166 Q CA 2.572 58.375 55.803 -0.000 0.000 0.850 166 Q CB -0.415 28.323 28.738 -0.000 0.000 0.916 166 Q HN 0.412 nan 8.270 nan 0.000 0.417 167 A N 0.105 122.925 122.820 -0.000 0.000 1.972 167 A HA -0.226 4.091 4.320 -0.005 0.000 0.219 167 A C 2.049 179.633 177.584 -0.000 0.000 1.169 167 A CA 1.756 53.793 52.037 -0.000 0.000 0.635 167 A CB -0.778 18.222 19.000 -0.000 0.000 0.810 167 A HN 0.678 nan 8.150 nan 0.000 0.446 168 E N -0.203 119.997 120.200 -0.000 0.000 2.028 168 E HA -0.180 4.168 4.350 -0.005 0.000 0.190 168 E C 2.130 178.730 176.600 -0.000 0.000 0.984 168 E CA 1.903 58.303 56.400 -0.000 0.000 0.800 168 E CB -0.327 29.373 29.700 -0.000 0.000 0.758 168 E HN 0.657 nan 8.360 nan 0.000 0.448 169 T N -0.632 113.922 114.554 -0.000 0.000 2.803 169 T HA -0.192 4.155 4.350 -0.005 0.000 0.269 169 T C 1.390 176.090 174.700 -0.000 0.000 1.052 169 T CA 1.586 63.686 62.100 -0.000 0.000 1.136 169 T CB -0.426 68.442 68.868 -0.000 0.000 0.864 169 T HN 0.104 nan 8.240 nan 0.000 0.467 170 D N 0.942 121.342 120.400 -0.000 0.000 2.097 170 D HA -0.130 4.507 4.640 -0.005 0.000 0.195 170 D C 2.213 178.513 176.300 -0.000 0.000 0.989 170 D CA 1.422 55.421 54.000 -0.000 0.000 0.827 170 D CB -0.443 40.357 40.800 -0.000 0.000 0.966 170 D HN 0.657 nan 8.370 nan 0.000 0.456 171 Q N 0.528 120.328 119.800 -0.000 0.000 2.016 171 Q HA -0.112 4.225 4.340 -0.005 0.000 0.200 171 Q C 2.506 178.506 176.000 -0.000 0.000 0.978 171 Q CA 0.756 56.559 55.803 -0.000 0.000 0.833 171 Q CB -0.284 28.453 28.738 -0.000 0.000 0.895 171 Q HN 0.267 nan 8.270 nan 0.000 0.427 172 L N 0.834 122.057 121.223 -0.000 0.000 2.129 172 L HA -0.218 4.119 4.340 -0.005 0.000 0.212 172 L C 2.492 179.362 176.870 -0.000 0.000 1.087 172 L CA 1.386 56.226 54.840 -0.000 0.000 0.757 172 L CB -0.430 41.629 42.059 -0.000 0.000 0.896 172 L HN 0.380 nan 8.230 nan 0.000 0.434 173 E N -0.158 120.041 120.200 -0.000 0.000 2.072 173 E HA -0.216 4.131 4.350 -0.005 0.000 0.191 173 E C 1.715 178.315 176.600 -0.000 0.000 0.985 173 E CA 1.295 57.695 56.400 -0.000 0.000 0.801 173 E CB 0.016 29.715 29.700 -0.000 0.000 0.750 173 E HN 0.487 nan 8.360 nan 0.000 0.452 174 D N 0.573 120.973 120.400 -0.000 0.000 2.097 174 D HA -0.168 4.469 4.640 -0.005 0.000 0.195 174 D C 1.811 178.110 176.300 -0.000 0.000 0.989 174 D CA 0.840 54.839 54.000 -0.000 0.000 0.827 174 D CB -0.288 40.511 40.800 -0.000 0.000 0.966 174 D HN 0.207 nan 8.370 nan 0.000 0.456 175 E N 0.726 120.926 120.200 -0.000 0.000 2.086 175 E HA -0.265 4.082 4.350 -0.005 0.000 0.200 175 E C 1.980 178.580 176.600 -0.000 0.000 1.012 175 E CA 1.277 57.676 56.400 -0.000 0.000 0.812 175 E CB 0.080 29.780 29.700 -0.000 0.000 0.743 175 E HN 0.024 nan 8.360 nan 0.000 0.453 176 K N 0.677 121.077 120.400 -0.000 0.000 2.002 176 K HA -0.165 4.152 4.320 -0.005 0.000 0.209 176 K C 2.286 178.886 176.600 -0.000 0.000 1.048 176 K CA 1.792 58.079 56.287 -0.000 0.000 0.930 176 K CB -0.671 31.829 32.500 -0.000 0.000 0.714 176 K HN 0.083 nan 8.250 nan 0.000 0.438 177 S N 0.225 115.924 115.700 -0.000 0.000 2.372 177 S HA -0.186 4.282 4.470 -0.005 0.000 0.227 177 S C 2.056 176.656 174.600 -0.001 0.000 1.044 177 S CA 1.816 60.016 58.200 -0.001 0.000 1.050 177 S CB -0.388 62.812 63.200 -0.001 0.000 0.901 177 S HN 0.503 nan 8.310 nan 0.000 0.447 178 A N 1.070 123.889 122.820 -0.001 0.000 1.969 178 A HA 0.167 4.485 4.320 -0.005 0.000 0.218 178 A C 2.204 179.787 177.584 -0.000 0.000 1.169 178 A CA 1.098 53.135 52.037 -0.001 0.000 0.635 178 A CB -0.602 18.398 19.000 -0.001 0.000 0.810 178 A HN 0.588 nan 8.150 nan 0.000 0.445 179 L N -0.998 120.225 121.223 -0.000 0.000 2.141 179 L HA -0.208 4.130 4.340 -0.005 0.000 0.209 179 L C 2.727 179.597 176.870 -0.000 0.000 1.094 179 L CA 1.291 56.131 54.840 -0.000 0.000 0.763 179 L CB -0.580 41.479 42.059 0.000 0.000 0.908 179 L HN 0.520 nan 8.230 nan 0.000 0.437 180 Q N -0.543 119.256 119.800 -0.000 0.000 2.167 180 Q HA -0.166 4.171 4.340 -0.005 0.000 0.202 180 Q C 2.228 178.228 176.000 -0.001 0.000 0.970 180 Q CA 2.056 57.859 55.803 -0.001 0.000 0.855 180 Q CB 0.051 28.788 28.738 -0.001 0.000 0.911 180 Q HN 0.632 nan 8.270 nan 0.000 0.438 181 T N -2.553 112.001 114.554 -0.001 0.000 3.009 181 T HA -0.059 4.288 4.350 -0.005 0.000 0.258 181 T C 1.604 176.303 174.700 -0.001 0.000 1.063 181 T CA 0.798 62.897 62.100 -0.002 0.000 1.139 181 T CB -0.020 68.847 68.868 -0.002 0.000 0.890 181 T HN 0.264 nan 8.240 nan 0.000 0.471 182 E N 0.772 120.972 120.200 -0.001 0.000 2.110 182 E HA -0.096 4.252 4.350 -0.005 0.000 0.193 182 E C 2.052 178.652 176.600 0.000 0.000 0.988 182 E CA 1.024 57.424 56.400 -0.000 0.000 0.804 182 E CB -0.300 29.400 29.700 0.000 0.000 0.745 182 E HN 0.608 nan 8.360 nan 0.000 0.458 183 I N 0.745 121.315 120.570 0.000 0.000 2.202 183 I HA -0.248 3.919 4.170 -0.005 0.000 0.242 183 I C 2.523 178.640 176.117 0.000 0.000 1.091 183 I CA 1.045 62.345 61.300 0.000 0.000 1.368 183 I CB -0.247 37.753 38.000 0.001 0.000 1.058 183 I HN 0.193 nan 8.210 nan 0.000 0.410 184 A N 0.751 123.570 122.820 -0.001 0.000 1.873 184 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 184 A C 2.037 179.620 177.584 -0.002 0.000 1.193 184 A CA 2.429 54.465 52.037 -0.002 0.000 0.629 184 A CB -0.845 18.154 19.000 -0.003 0.000 0.826 184 A HN 0.420 nan 8.150 nan 0.000 0.447 185 N N -0.155 118.544 118.700 -0.002 0.000 2.142 185 N HA -0.049 4.688 4.740 -0.005 0.000 0.186 185 N C 1.606 177.115 175.510 -0.001 0.000 1.023 185 N CA 1.151 54.200 53.050 -0.003 0.000 0.852 185 N CB -0.479 38.006 38.487 -0.003 0.000 0.998 185 N HN 0.486 nan 8.380 nan 0.000 0.424 186 L N 0.454 121.677 121.223 0.001 0.000 2.043 186 L HA -0.187 4.150 4.340 -0.005 0.000 0.212 186 L C 2.050 178.922 176.870 0.003 0.000 1.075 186 L CA 0.972 55.814 54.840 0.002 0.000 0.752 186 L CB -0.445 41.615 42.059 0.003 0.000 0.891 186 L HN 0.213 nan 8.230 nan 0.000 0.432 187 L N -0.613 120.612 121.223 0.002 0.000 2.012 187 L HA -0.270 4.067 4.340 -0.005 0.000 0.210 187 L C 2.693 179.564 176.870 0.003 0.000 1.073 187 L CA 1.470 56.312 54.840 0.003 0.000 0.748 187 L CB -0.677 41.384 42.059 0.002 0.000 0.891 187 L HN 0.251 nan 8.230 nan 0.000 0.431 188 K N -0.260 120.139 120.400 -0.002 0.000 2.152 188 K HA -0.180 4.137 4.320 -0.005 0.000 0.206 188 K C 2.033 178.632 176.600 -0.002 0.000 1.048 188 K CA 1.104 57.387 56.287 -0.006 0.000 0.933 188 K CB -0.091 32.403 32.500 -0.011 0.000 0.721 188 K HN 0.344 nan 8.250 nan 0.000 0.447 189 E N 0.980 121.181 120.200 0.002 0.000 2.046 189 E HA -0.161 4.186 4.350 -0.005 0.000 0.190 189 E C 1.981 178.589 176.600 0.015 0.000 0.982 189 E CA 0.757 57.161 56.400 0.007 0.000 0.800 189 E CB -0.062 29.642 29.700 0.007 0.000 0.756 189 E HN 0.251 nan 8.360 nan 0.000 0.449 190 K N 1.365 121.773 120.400 0.014 0.000 2.001 190 K HA -0.240 4.078 4.320 -0.005 0.000 0.214 190 K C 1.903 178.521 176.600 0.030 0.000 1.050 190 K CA 1.748 58.046 56.287 0.020 0.000 0.934 190 K CB -0.121 32.388 32.500 0.016 0.000 0.718 190 K HN 0.071 nan 8.250 nan 0.000 0.443 191 E N 0.607 120.823 120.200 0.027 0.000 2.033 191 E HA -0.245 4.102 4.350 -0.005 0.000 0.199 191 E C 2.228 178.867 176.600 0.064 0.000 1.011 191 E CA 1.585 58.010 56.400 0.041 0.000 0.815 191 E CB -0.144 29.569 29.700 0.020 0.000 0.755 191 E HN 0.316 nan 8.360 nan 0.000 0.451 192 K N 0.856 121.277 120.400 0.036 0.000 2.077 192 K HA -0.227 4.090 4.320 -0.005 0.000 0.213 192 K C 2.163 178.825 176.600 0.102 0.000 1.051 192 K CA 1.493 57.806 56.287 0.044 0.000 0.929 192 K CB -0.195 32.312 32.500 0.012 0.000 0.715 192 K HN 0.129 nan 8.250 nan 0.000 0.451 193 L N 0.505 121.772 121.223 0.073 0.000 2.093 193 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 193 L C 2.292 179.212 176.870 0.083 0.000 1.085 193 L CA 1.201 56.083 54.840 0.071 0.000 0.755 193 L CB -0.606 41.478 42.059 0.043 0.000 0.904 193 L HN 0.284 nan 8.230 nan 0.000 0.435 194 E N 0.053 120.305 120.200 0.087 0.000 2.110 194 E HA -0.238 4.109 4.350 -0.005 0.000 0.193 194 E C 2.086 178.752 176.600 0.109 0.000 0.988 194 E CA 1.235 57.682 56.400 0.078 0.000 0.804 194 E CB -0.235 29.506 29.700 0.070 0.000 0.745 194 E HN 0.407 nan 8.360 nan 0.000 0.458 195 F N 1.763 121.713 119.950 -0.000 0.000 2.146 195 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 195 F C 2.129 177.929 175.800 -0.000 0.000 1.096 195 F CA 1.025 59.025 58.000 -0.000 0.000 1.275 195 F CB -0.025 38.975 39.000 -0.000 0.000 1.008 195 F HN -0.136 nan 8.300 nan 0.000 0.480 196 I N 0.450 121.135 120.570 0.192 0.000 2.657 196 I HA -0.257 3.910 4.170 -0.005 0.000 0.261 196 I C 1.097 177.197 176.117 -0.029 0.000 1.212 196 I CA 1.026 62.374 61.300 0.080 0.000 1.453 196 I CB -0.418 37.642 38.000 0.100 0.000 1.092 196 I HN 0.181 nan 8.210 nan 0.000 0.452 197 L N 0.269 121.470 121.223 -0.038 0.000 2.928 197 L HA 0.357 4.694 4.340 -0.005 0.000 0.246 197 L C 0.910 177.717 176.870 -0.105 0.000 1.239 197 L CA -0.502 54.305 54.840 -0.055 0.000 1.035 197 L CB -0.329 41.718 42.059 -0.020 0.000 1.360 197 L HN 0.049 nan 8.230 nan 0.000 0.529 198 A N 0.000 122.691 122.820 -0.214 0.000 2.254 198 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 198 A CA 0.000 51.870 52.037 -0.279 0.000 0.836 198 A CB 0.000 18.650 19.000 -0.583 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486