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 1sem_1_A DATA FIRST_RESID 155 DATA SEQUENCE ETKFVQALFD FNPQESGELA FKRGDVITLI NKDDPNWWEG QLNNRRGIFP DATA SEQUENCE SNYVCPYN 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 155 E HA 0.000 nan 4.350 nan 0.000 0.291 155 E C 0.000 176.565 176.600 -0.058 0.000 1.382 155 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 155 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 156 T N 2.270 116.787 114.554 -0.062 0.000 2.780 156 T HA 0.550 4.915 4.350 0.024 0.000 0.294 156 T C -0.030 174.482 174.700 -0.313 0.000 0.949 156 T CA -0.179 61.799 62.100 -0.203 0.000 1.074 156 T CB 0.910 69.676 68.868 -0.170 0.000 0.910 156 T HN 0.481 nan 8.240 nan 0.000 0.501 157 K N 2.813 122.968 120.400 -0.409 0.000 2.244 157 K HA 0.735 5.070 4.320 0.024 0.000 0.260 157 K C -0.997 175.294 176.600 -0.514 0.000 0.951 157 K CA -0.717 55.390 56.287 -0.300 0.000 0.826 157 K CB 0.771 33.185 32.500 -0.143 0.000 1.108 157 K HN 0.585 nan 8.250 nan 0.000 0.433 158 F N 0.295 120.306 119.950 0.101 0.000 2.507 158 F HA 0.669 5.208 4.527 0.019 0.000 0.327 158 F C 0.572 176.444 175.800 0.121 0.000 1.068 158 F CA -0.995 57.063 58.000 0.098 0.000 0.965 158 F CB 2.441 41.537 39.000 0.160 0.000 1.192 158 F HN 0.410 nan 8.300 nan 0.000 0.476 159 V N -0.445 119.587 119.914 0.196 0.000 2.823 159 V HA 0.612 4.746 4.120 0.024 0.000 0.312 159 V C -1.065 174.998 176.094 -0.053 0.000 1.072 159 V CA -0.789 61.592 62.300 0.135 0.000 0.937 159 V CB 1.691 33.625 31.823 0.186 0.000 1.013 159 V HN 0.849 nan 8.190 nan 0.000 0.430 160 Q N 1.909 121.684 119.800 -0.043 0.000 2.309 160 Q HA 0.736 5.091 4.340 0.024 0.000 0.264 160 Q C -0.251 175.614 176.000 -0.225 0.000 1.008 160 Q CA -0.751 54.946 55.803 -0.175 0.000 0.853 160 Q CB 2.111 30.827 28.738 -0.036 0.000 1.314 160 Q HN 1.236 nan 8.270 nan 0.000 0.448 161 A N 4.551 127.178 122.820 -0.321 0.000 2.451 161 A HA 0.185 4.519 4.320 0.024 0.000 0.266 161 A C 0.643 178.124 177.584 -0.170 0.000 1.119 161 A CA -0.065 51.801 52.037 -0.285 0.000 0.786 161 A CB 0.056 18.881 19.000 -0.293 0.000 1.061 161 A HN 0.969 nan 8.150 nan 0.000 0.503 162 L N 1.673 122.735 121.223 -0.268 0.000 2.162 162 L HA 0.133 4.488 4.340 0.024 0.000 0.205 162 L C -0.202 176.209 176.870 -0.764 0.000 1.086 162 L CA 0.858 55.298 54.840 -0.667 0.000 0.778 162 L CB -0.254 41.110 42.059 -1.158 0.000 0.928 162 L HN 0.750 nan 8.230 nan 0.000 0.446 163 F N -2.496 117.539 119.950 0.142 0.000 2.664 163 F HA 0.360 4.900 4.527 0.023 0.000 0.317 163 F C -0.452 175.577 175.800 0.382 0.000 1.108 163 F CA -1.562 56.533 58.000 0.158 0.000 0.957 163 F CB 0.389 39.372 39.000 -0.028 0.000 1.365 163 F HN -0.357 nan 8.300 nan 0.000 0.475 164 D N 0.757 121.443 120.400 0.475 0.000 2.389 164 D HA 0.267 4.921 4.640 0.024 0.000 0.247 164 D C -1.274 175.199 176.300 0.290 0.000 1.128 164 D CA 0.548 54.737 54.000 0.316 0.000 0.884 164 D CB 0.580 41.488 40.800 0.179 0.000 1.194 164 D HN 0.372 nan 8.370 nan 0.000 0.441 165 F N 2.404 122.164 119.950 -0.317 0.000 2.499 165 F HA 0.410 4.949 4.527 0.020 0.000 0.333 165 F C -1.039 174.517 175.800 -0.407 0.000 1.138 165 F CA -1.049 56.605 58.000 -0.577 0.000 0.945 165 F CB 0.758 38.922 39.000 -1.392 0.000 1.181 165 F HN 0.099 nan 8.300 nan 0.000 0.435 166 N N 7.635 125.828 118.700 -0.844 0.000 2.501 166 N HA 0.410 5.164 4.740 0.024 0.000 0.245 166 N C -2.748 172.178 175.510 -0.973 0.000 0.974 166 N CA -1.504 51.127 53.050 -0.698 0.000 0.941 166 N CB 1.155 39.445 38.487 -0.328 0.000 1.122 166 N HN 0.294 nan 8.380 nan 0.000 0.507 167 P HA -0.047 nan 4.420 nan 0.000 0.263 167 P C 0.174 177.302 177.300 -0.287 0.000 1.175 167 P CA 0.195 62.954 63.100 -0.568 0.000 0.761 167 P CB 0.781 32.329 31.700 -0.254 0.000 0.794 168 Q N 1.300 121.014 119.800 -0.143 0.000 2.352 168 Q HA 0.152 4.506 4.340 0.024 0.000 0.212 168 Q C 0.084 176.054 176.000 -0.050 0.000 0.888 168 Q CA 0.922 56.681 55.803 -0.074 0.000 0.934 168 Q CB 0.552 29.281 28.738 -0.016 0.000 1.093 168 Q HN 0.520 nan 8.270 nan 0.000 0.523 169 E N -1.561 118.614 120.200 -0.042 0.000 2.445 169 E HA 0.445 4.809 4.350 0.024 0.000 0.273 169 E C -1.300 175.283 176.600 -0.029 0.000 0.961 169 E CA -0.696 55.678 56.400 -0.044 0.000 0.807 169 E CB 1.994 31.652 29.700 -0.070 0.000 1.362 169 E HN -0.151 nan 8.360 nan 0.000 0.453 170 S N -0.899 114.784 115.700 -0.028 0.000 2.584 170 S HA 0.480 4.964 4.470 0.024 0.000 0.273 170 S C 0.772 175.371 174.600 -0.001 0.000 1.311 170 S CA 0.979 59.172 58.200 -0.011 0.000 1.034 170 S CB 0.758 63.949 63.200 -0.014 0.000 0.939 170 S HN 0.804 nan 8.310 nan 0.000 0.513 171 G N 2.582 111.399 108.800 0.029 0.000 2.194 171 G HA2 -0.176 3.798 3.960 0.024 0.000 0.236 171 G HA3 -0.176 3.798 3.960 0.024 0.000 0.236 171 G C -0.208 174.756 174.900 0.106 0.000 0.987 171 G CA 0.029 45.157 45.100 0.047 0.000 0.635 171 G HN 0.648 nan 8.290 nan 0.000 0.520 172 E N -0.186 120.096 120.200 0.137 0.000 2.266 172 E HA 0.572 4.936 4.350 0.024 0.000 0.277 172 E C -0.406 176.386 176.600 0.319 0.000 1.018 172 E CA -0.866 55.708 56.400 0.291 0.000 0.840 172 E CB 1.948 31.858 29.700 0.350 0.000 1.082 172 E HN 0.185 nan 8.360 nan 0.000 0.395 173 L N 2.756 124.266 121.223 0.478 0.000 2.260 173 L HA 0.372 4.727 4.340 0.024 0.000 0.289 173 L C -0.477 176.661 176.870 0.446 0.000 1.057 173 L CA -0.042 55.059 54.840 0.435 0.000 0.811 173 L CB 0.556 42.919 42.059 0.507 0.000 1.184 173 L HN 0.594 nan 8.230 nan 0.000 0.429 174 A N 5.218 128.164 122.820 0.210 0.000 2.371 174 A HA 0.666 5.001 4.320 0.024 0.000 0.257 174 A C -0.725 176.990 177.584 0.218 0.000 1.089 174 A CA -0.057 52.008 52.037 0.047 0.000 0.794 174 A CB -0.026 18.957 19.000 -0.029 0.000 1.029 174 A HN 0.834 nan 8.150 nan 0.000 0.488 175 F N -1.352 118.679 119.950 0.135 0.000 2.744 175 F HA 0.666 5.204 4.527 0.017 0.000 0.311 175 F C -0.949 174.911 175.800 0.101 0.000 1.144 175 F CA -1.253 56.802 58.000 0.091 0.000 0.938 175 F CB 0.942 39.971 39.000 0.047 0.000 1.292 175 F HN 0.501 nan 8.300 nan 0.000 0.444 176 K N 0.964 121.590 120.400 0.376 0.000 2.166 176 K HA 0.504 4.838 4.320 0.024 0.000 0.245 176 K C -0.671 176.090 176.600 0.269 0.000 0.967 176 K CA -1.264 55.178 56.287 0.258 0.000 0.863 176 K CB 2.049 34.630 32.500 0.135 0.000 1.107 176 K HN 0.769 nan 8.250 nan 0.000 0.436 177 R N 0.356 120.979 120.500 0.205 0.000 2.522 177 R HA 0.038 4.393 4.340 0.024 0.000 0.284 177 R C 0.495 176.820 176.300 0.042 0.000 1.032 177 R CA 1.600 57.771 56.100 0.120 0.000 1.049 177 R CB -0.063 30.284 30.300 0.078 0.000 0.956 177 R HN 0.923 nan 8.270 nan 0.000 0.422 178 G N 3.099 111.885 108.800 -0.023 0.000 2.307 178 G HA2 -0.219 3.756 3.960 0.024 0.000 0.210 178 G HA3 -0.219 3.756 3.960 0.024 0.000 0.210 178 G C -0.401 174.433 174.900 -0.110 0.000 1.005 178 G CA 0.003 45.070 45.100 -0.054 0.000 0.634 178 G HN 0.655 nan 8.290 nan 0.000 0.496 179 D N 0.782 121.122 120.400 -0.101 0.000 2.472 179 D HA 0.411 5.066 4.640 0.024 0.000 0.237 179 D C 0.400 176.521 176.300 -0.299 0.000 1.141 179 D CA 0.338 54.242 54.000 -0.161 0.000 0.875 179 D CB 1.705 42.452 40.800 -0.089 0.000 1.192 179 D HN 0.217 nan 8.370 nan 0.000 0.450 180 V N 4.193 123.911 119.914 -0.327 0.000 2.328 180 V HA 0.300 4.435 4.120 0.024 0.000 0.278 180 V C 0.448 176.399 176.094 -0.239 0.000 1.021 180 V CA -0.583 61.453 62.300 -0.440 0.000 0.838 180 V CB 0.735 32.134 31.823 -0.706 0.000 0.999 180 V HN 0.326 nan 8.190 nan 0.000 0.447 181 I N 3.737 124.172 120.570 -0.224 0.000 2.392 181 I HA 0.366 4.550 4.170 0.024 0.000 0.295 181 I C 0.573 176.714 176.117 0.039 0.000 0.985 181 I CA -0.185 61.025 61.300 -0.150 0.000 1.221 181 I CB 1.944 39.680 38.000 -0.440 0.000 1.366 181 I HN 0.463 nan 8.210 nan 0.000 0.467 182 T N 6.568 121.166 114.554 0.073 0.000 2.794 182 T HA 0.304 4.668 4.350 0.024 0.000 0.296 182 T C -0.291 174.395 174.700 -0.025 0.000 0.949 182 T CA -0.348 61.730 62.100 -0.036 0.000 1.101 182 T CB 0.815 69.681 68.868 -0.005 0.000 0.905 182 T HN 0.186 nan 8.240 nan 0.000 0.516 183 L N 4.617 125.785 121.223 -0.092 0.000 2.290 183 L HA 0.411 4.766 4.340 0.024 0.000 0.284 183 L C 0.713 177.560 176.870 -0.039 0.000 1.078 183 L CA 0.093 54.944 54.840 0.018 0.000 0.815 183 L CB 0.156 42.198 42.059 -0.028 0.000 1.162 183 L HN 0.709 nan 8.230 nan 0.000 0.435 184 I N 3.210 123.795 120.570 0.026 0.000 2.628 184 I HA 0.135 4.320 4.170 0.024 0.000 0.255 184 I C -0.041 176.048 176.117 -0.047 0.000 1.119 184 I CA 0.244 61.540 61.300 -0.005 0.000 1.448 184 I CB -0.014 38.010 38.000 0.041 0.000 1.133 184 I HN 0.863 nan 8.210 nan 0.000 0.438 185 N N -0.516 118.147 118.700 -0.061 0.000 3.322 185 N HA 0.169 4.923 4.740 0.024 0.000 0.233 185 N C -0.994 174.373 175.510 -0.239 0.000 1.399 185 N CA -0.845 52.123 53.050 -0.136 0.000 0.894 185 N CB 0.882 39.324 38.487 -0.076 0.000 1.440 185 N HN -0.223 nan 8.380 nan 0.000 0.503 186 K N -0.466 119.729 120.400 -0.342 0.000 3.045 186 K HA 0.292 4.627 4.320 0.024 0.000 0.211 186 K C -0.667 175.854 176.600 -0.132 0.000 1.141 186 K CA -0.256 55.725 56.287 -0.509 0.000 1.036 186 K CB 0.368 32.362 32.500 -0.843 0.000 0.851 186 K HN 0.486 nan 8.250 nan 0.000 0.462 187 D N 1.212 121.588 120.400 -0.039 0.000 2.309 187 D HA -0.145 4.509 4.640 0.024 0.000 0.212 187 D C -0.062 176.280 176.300 0.071 0.000 0.968 187 D CA 1.301 55.308 54.000 0.012 0.000 0.882 187 D CB 0.213 41.021 40.800 0.013 0.000 0.918 187 D HN 0.233 nan 8.370 nan 0.000 0.503 188 D N -1.966 118.524 120.400 0.150 0.000 2.696 188 D HA 0.141 4.796 4.640 0.024 0.000 0.251 188 D C -2.146 174.338 176.300 0.307 0.000 1.188 188 D CA -2.174 51.945 54.000 0.199 0.000 0.876 188 D CB 2.163 43.099 40.800 0.227 0.000 1.334 188 D HN -0.235 nan 8.370 nan 0.000 0.540 189 P HA -0.040 nan 4.420 nan 0.000 0.221 189 P C 0.247 177.636 177.300 0.148 0.000 1.145 189 P CA 1.184 64.464 63.100 0.300 0.000 0.795 189 P CB 0.401 32.198 31.700 0.163 0.000 0.775 190 N N -3.537 115.186 118.700 0.038 0.000 2.368 190 N HA 0.063 4.818 4.740 0.024 0.000 0.178 190 N C -0.455 174.674 175.510 -0.634 0.000 1.076 190 N CA 0.109 52.999 53.050 -0.267 0.000 0.889 190 N CB 0.172 38.608 38.487 -0.084 0.000 1.040 190 N HN 0.111 nan 8.380 nan 0.000 0.463 191 W N 0.634 121.836 121.300 -0.164 0.000 2.543 191 W HA 0.401 5.073 4.660 0.020 0.000 0.318 191 W C -1.237 175.244 176.519 -0.062 0.000 1.002 191 W CA -0.861 56.354 57.345 -0.217 0.000 1.302 191 W CB 0.483 29.870 29.460 -0.122 0.000 1.299 191 W HN -0.121 nan 8.180 nan 0.000 0.424 192 W N 2.315 123.285 121.300 -0.550 0.000 2.449 192 W HA 0.427 5.099 4.660 0.020 0.000 0.331 192 W C 0.244 176.393 176.519 -0.616 0.000 1.119 192 W CA -1.706 55.268 57.345 -0.618 0.000 1.240 192 W CB 0.730 29.734 29.460 -0.760 0.000 1.251 192 W HN 0.227 nan 8.180 nan 0.000 0.576 193 E N 0.680 120.895 120.200 0.025 0.000 2.191 193 E HA 0.620 4.984 4.350 0.024 0.000 0.278 193 E C 0.004 176.788 176.600 0.307 0.000 0.972 193 E CA -0.211 56.280 56.400 0.152 0.000 0.804 193 E CB 1.317 31.084 29.700 0.111 0.000 1.110 193 E HN 0.610 nan 8.360 nan 0.000 0.394 194 G N 2.269 111.325 108.800 0.426 0.000 2.749 194 G HA2 0.344 4.318 3.960 0.024 0.000 0.300 194 G HA3 0.344 4.318 3.960 0.024 0.000 0.300 194 G C -1.651 173.386 174.900 0.228 0.000 1.352 194 G CA -0.561 44.754 45.100 0.358 0.000 0.789 194 G HN 0.457 nan 8.290 nan 0.000 0.509 195 Q N -0.649 119.238 119.800 0.145 0.000 2.347 195 Q HA 0.713 5.067 4.340 0.024 0.000 0.271 195 Q C -1.707 174.339 176.000 0.077 0.000 1.064 195 Q CA -0.563 55.304 55.803 0.108 0.000 0.800 195 Q CB 2.064 30.851 28.738 0.082 0.000 1.304 195 Q HN 0.464 nan 8.270 nan 0.000 0.438 196 L N 4.829 126.099 121.223 0.077 0.000 2.427 196 L HA 0.429 4.784 4.340 0.024 0.000 0.264 196 L C -0.259 176.645 176.870 0.055 0.000 0.989 196 L CA -0.200 54.672 54.840 0.052 0.000 0.865 196 L CB 1.029 43.126 42.059 0.063 0.000 1.209 196 L HN 1.010 nan 8.230 nan 0.000 0.430 197 N N 3.059 121.787 118.700 0.046 0.000 1.293 197 N HA -0.364 4.390 4.740 0.024 0.000 0.140 197 N C 0.675 176.214 175.510 0.048 0.000 0.753 197 N CA 2.602 55.677 53.050 0.042 0.000 0.979 197 N CB -0.513 37.993 38.487 0.032 0.000 1.228 197 N HN 0.748 nan 8.380 nan 0.000 0.509 198 N N 0.400 119.127 118.700 0.045 0.000 2.300 198 N HA 0.012 4.766 4.740 0.024 0.000 0.179 198 N C 0.101 175.644 175.510 0.055 0.000 1.016 198 N CA 1.023 54.100 53.050 0.045 0.000 0.876 198 N CB -0.154 38.355 38.487 0.037 0.000 0.979 198 N HN 0.599 nan 8.380 nan 0.000 0.432 199 R N 1.004 121.542 120.500 0.064 0.000 2.539 199 R HA 0.371 4.725 4.340 0.024 0.000 0.275 199 R C -0.221 176.140 176.300 0.102 0.000 1.077 199 R CA -0.418 55.730 56.100 0.080 0.000 1.097 199 R CB 1.099 31.451 30.300 0.086 0.000 1.018 199 R HN 0.046 nan 8.270 nan 0.000 0.483 200 R N 0.619 121.186 120.500 0.111 0.000 2.725 200 R HA 0.613 4.967 4.340 0.024 0.000 0.277 200 R C -1.220 175.178 176.300 0.164 0.000 0.987 200 R CA -0.374 55.807 56.100 0.135 0.000 0.901 200 R CB 2.447 32.810 30.300 0.104 0.000 1.207 200 R HN 0.967 nan 8.270 nan 0.000 0.463 201 G N 2.475 111.408 108.800 0.221 0.000 2.320 201 G HA2 0.236 4.210 3.960 0.024 0.000 0.296 201 G HA3 0.236 4.210 3.960 0.024 0.000 0.296 201 G C -1.233 173.866 174.900 0.332 0.000 1.306 201 G CA -0.768 44.476 45.100 0.241 0.000 0.836 201 G HN 0.666 nan 8.290 nan 0.000 0.517 202 I N -1.351 119.408 120.570 0.315 0.000 2.577 202 I HA 0.932 5.117 4.170 0.024 0.000 0.300 202 I C -0.363 176.061 176.117 0.511 0.000 0.990 202 I CA -1.016 60.481 61.300 0.327 0.000 1.283 202 I CB 1.540 39.701 38.000 0.268 0.000 1.411 202 I HN 0.627 nan 8.210 nan 0.000 0.515 203 F N 2.012 122.164 119.950 0.337 0.000 2.645 203 F HA 0.794 5.334 4.527 0.021 0.000 0.310 203 F C -3.075 172.415 175.800 -0.518 0.000 1.102 203 F CA -2.891 55.094 58.000 -0.025 0.000 0.952 203 F CB 0.895 40.039 39.000 0.240 0.000 1.326 203 F HN 0.217 nan 8.300 nan 0.000 0.456 204 P HA 0.106 nan 4.420 nan 0.000 0.276 204 P C 0.385 177.300 177.300 -0.642 0.000 1.235 204 P CA -0.062 62.284 63.100 -1.258 0.000 0.772 204 P CB 1.598 32.533 31.700 -1.275 0.000 0.871 205 S N 2.336 117.450 115.700 -0.976 0.000 2.474 205 S HA -0.150 4.334 4.470 0.024 0.000 0.235 205 S C 1.244 175.493 174.600 -0.585 0.000 0.997 205 S CA 0.745 58.220 58.200 -1.208 0.000 0.949 205 S CB -0.990 60.927 63.200 -2.138 0.000 0.766 205 S HN 0.544 nan 8.310 nan 0.000 0.517 206 N N -0.041 118.479 118.700 -0.301 0.000 2.398 206 N HA -0.020 4.735 4.740 0.024 0.000 0.188 206 N C 0.433 176.024 175.510 0.135 0.000 1.122 206 N CA 0.201 53.206 53.050 -0.076 0.000 0.866 206 N CB -0.636 37.809 38.487 -0.069 0.000 0.970 206 N HN 0.483 nan 8.380 nan 0.000 0.462 207 Y N 0.652 120.971 120.300 0.032 0.000 2.458 207 Y HA 0.261 4.827 4.550 0.026 0.000 0.256 207 Y C 0.953 176.907 175.900 0.091 0.000 1.159 207 Y CA -0.533 57.737 58.100 0.284 0.000 1.261 207 Y CB 0.562 39.241 38.460 0.364 0.000 1.119 207 Y HN 0.030 nan 8.280 nan 0.000 0.524 208 V N -3.959 116.007 119.914 0.087 0.000 3.130 208 V HA 0.716 4.851 4.120 0.024 0.000 0.310 208 V C -0.732 175.362 176.094 0.001 0.000 1.158 208 V CA -1.365 60.920 62.300 -0.024 0.000 1.029 208 V CB 1.748 33.557 31.823 -0.023 0.000 1.057 208 V HN -0.139 nan 8.190 nan 0.000 0.436 209 C N 2.563 121.870 119.300 0.012 0.000 2.802 209 C HA 0.775 5.250 4.460 0.024 0.000 0.307 209 C C -2.574 172.492 174.990 0.126 0.000 1.222 209 C CA -0.864 58.191 59.018 0.061 0.000 1.580 209 C CB 2.112 29.858 27.740 0.010 0.000 2.119 209 C HN 0.939 nan 8.230 nan 0.000 0.479 210 P HA 0.051 nan 4.420 nan 0.000 0.269 210 P C -0.745 176.675 177.300 0.200 0.000 1.211 210 P CA 0.613 63.816 63.100 0.172 0.000 0.781 210 P CB 0.369 32.142 31.700 0.121 0.000 0.877 211 Y N 1.190 121.538 120.300 0.081 0.000 3.199 211 Y HA 0.295 4.862 4.550 0.028 0.000 0.211 211 Y C 0.040 175.996 175.900 0.094 0.000 0.959 211 Y CA 0.169 58.308 58.100 0.065 0.000 1.528 211 Y CB 0.444 38.942 38.460 0.063 0.000 1.487 211 Y HN 0.354 nan 8.280 nan 0.000 0.403 212 N N 0.000 118.935 118.700 0.392 0.000 1.763 212 N HA 0.000 4.755 4.740 0.024 0.000 0.220 212 N CA 0.000 53.250 53.050 0.334 0.000 0.885 212 N CB 0.000 38.744 38.487 0.428 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667