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 3sem_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 0.000 176.581 176.600 -0.032 0.000 1.382 155 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 155 E CB 0.000 29.707 29.700 0.012 0.000 0.812 156 T N 4.851 119.384 114.554 -0.035 0.000 2.817 156 T HA 0.150 4.500 4.350 0.000 0.000 0.295 156 T C -0.073 174.469 174.700 -0.263 0.000 0.958 156 T CA -0.257 61.744 62.100 -0.165 0.000 1.157 156 T CB 0.316 69.082 68.868 -0.169 0.000 0.898 156 T HN 0.131 nan 8.240 nan 0.000 0.536 157 K N 2.977 123.184 120.400 -0.323 0.000 2.144 157 K HA 0.562 4.882 4.320 0.000 0.000 0.270 157 K C -0.527 175.786 176.600 -0.477 0.000 1.005 157 K CA -0.292 55.849 56.287 -0.243 0.000 0.932 157 K CB 0.901 33.312 32.500 -0.147 0.000 1.021 157 K HN 0.442 nan 8.250 nan 0.000 0.462 158 F N -0.396 119.590 119.950 0.060 0.000 2.631 158 F HA 0.555 5.082 4.527 0.000 0.000 0.328 158 F C 0.014 175.871 175.800 0.095 0.000 1.067 158 F CA -1.050 56.993 58.000 0.073 0.000 0.969 158 F CB 1.770 40.843 39.000 0.122 0.000 1.332 158 F HN 0.221 nan 8.300 nan 0.000 0.490 159 V N -0.749 119.318 119.914 0.255 0.000 3.087 159 V HA 0.663 4.783 4.120 0.000 0.000 0.306 159 V C -1.635 174.445 176.094 -0.024 0.000 1.187 159 V CA -1.042 61.353 62.300 0.160 0.000 0.999 159 V CB 1.593 33.529 31.823 0.188 0.000 1.049 159 V HN 0.851 nan 8.190 nan 0.000 0.431 160 Q N 2.673 122.450 119.800 -0.039 0.000 2.309 160 Q HA 0.876 5.216 4.340 0.000 0.000 0.264 160 Q C -0.261 175.589 176.000 -0.251 0.000 1.008 160 Q CA -0.623 55.071 55.803 -0.182 0.000 0.853 160 Q CB 2.287 30.988 28.738 -0.060 0.000 1.314 160 Q HN 1.491 nan 8.270 nan 0.000 0.448 161 A N 3.450 126.048 122.820 -0.370 0.000 2.454 161 A HA 0.248 4.568 4.320 0.000 0.000 0.260 161 A C 0.472 177.910 177.584 -0.245 0.000 1.106 161 A CA -0.501 51.297 52.037 -0.398 0.000 0.780 161 A CB 0.002 18.726 19.000 -0.460 0.000 1.044 161 A HN 0.951 nan 8.150 nan 0.000 0.498 162 L N 1.599 122.643 121.223 -0.299 0.000 2.127 162 L HA 0.144 4.484 4.340 0.000 0.000 0.203 162 L C -0.157 176.181 176.870 -0.887 0.000 1.080 162 L CA 0.863 55.289 54.840 -0.691 0.000 0.768 162 L CB -0.221 41.220 42.059 -1.030 0.000 0.924 162 L HN 0.735 nan 8.230 nan 0.000 0.444 163 F N -2.219 117.794 119.950 0.105 0.000 2.650 163 F HA 0.376 4.903 4.527 0.000 0.000 0.320 163 F C -0.319 175.736 175.800 0.426 0.000 1.091 163 F CA -1.593 56.510 58.000 0.172 0.000 0.962 163 F CB 0.404 39.414 39.000 0.016 0.000 1.363 163 F HN -0.305 nan 8.300 nan 0.000 0.482 164 D N 0.633 121.357 120.400 0.540 0.000 2.362 164 D HA 0.242 4.882 4.640 0.000 0.000 0.242 164 D C -1.146 175.436 176.300 0.469 0.000 1.132 164 D CA 0.438 54.697 54.000 0.432 0.000 0.907 164 D CB 0.818 41.765 40.800 0.244 0.000 1.195 164 D HN 0.390 nan 8.370 nan 0.000 0.429 165 F N 1.711 121.620 119.950 -0.068 0.000 2.745 165 F HA 0.235 4.762 4.527 0.000 0.000 0.343 165 F C -0.931 174.657 175.800 -0.353 0.000 1.196 165 F CA -0.791 56.975 58.000 -0.390 0.000 1.021 165 F CB 0.664 39.066 39.000 -0.997 0.000 1.297 165 F HN 0.178 nan 8.300 nan 0.000 0.486 166 N N 7.254 125.554 118.700 -0.667 0.000 2.426 166 N HA 0.375 5.115 4.740 0.000 0.000 0.257 166 N C -2.568 172.409 175.510 -0.888 0.000 1.002 166 N CA -1.637 51.055 53.050 -0.597 0.000 0.942 166 N CB 1.162 39.480 38.487 -0.282 0.000 1.112 166 N HN 0.265 nan 8.380 nan 0.000 0.499 167 P HA -0.011 nan 4.420 nan 0.000 0.264 167 P C -0.158 176.956 177.300 -0.310 0.000 1.183 167 P CA 0.170 62.906 63.100 -0.608 0.000 0.763 167 P CB 0.892 32.406 31.700 -0.311 0.000 0.807 168 Q N 1.300 120.994 119.800 -0.178 0.000 2.394 168 Q HA 0.106 4.446 4.340 0.000 0.000 0.218 168 Q C 0.131 176.094 176.000 -0.062 0.000 0.907 168 Q CA 1.119 56.869 55.803 -0.088 0.000 0.919 168 Q CB 0.523 29.248 28.738 -0.022 0.000 1.051 168 Q HN 0.530 nan 8.270 nan 0.000 0.538 169 E N -0.686 119.482 120.200 -0.054 0.000 2.320 169 E HA 0.420 4.770 4.350 0.000 0.000 0.264 169 E C -0.926 175.642 176.600 -0.054 0.000 0.923 169 E CA -0.593 55.771 56.400 -0.059 0.000 0.796 169 E CB 1.763 31.414 29.700 -0.083 0.000 1.262 169 E HN 0.156 nan 8.360 nan 0.000 0.428 170 S N -0.439 115.230 115.700 -0.051 0.000 2.579 170 S HA 0.401 4.871 4.470 0.000 0.000 0.275 170 S C 1.093 175.674 174.600 -0.032 0.000 1.345 170 S CA 0.123 58.301 58.200 -0.036 0.000 1.031 170 S CB 0.894 64.075 63.200 -0.033 0.000 0.892 170 S HN 0.954 nan 8.310 nan 0.000 0.529 171 G N 0.526 109.323 108.800 -0.005 0.000 2.179 171 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 171 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 171 G C -0.310 174.627 174.900 0.062 0.000 0.977 171 G CA 0.264 45.373 45.100 0.014 0.000 0.641 171 G HN 0.828 nan 8.290 nan 0.000 0.533 172 E N -0.335 119.916 120.200 0.084 0.000 2.191 172 E HA 0.562 4.913 4.350 0.000 0.000 0.278 172 E C -0.236 176.501 176.600 0.229 0.000 0.972 172 E CA -1.003 55.527 56.400 0.216 0.000 0.804 172 E CB 1.927 31.776 29.700 0.248 0.000 1.110 172 E HN 0.171 nan 8.360 nan 0.000 0.394 173 L N 2.817 124.269 121.223 0.382 0.000 2.319 173 L HA 0.340 4.680 4.340 0.000 0.000 0.280 173 L C -0.599 176.414 176.870 0.238 0.000 1.099 173 L CA 0.078 55.118 54.840 0.333 0.000 0.828 173 L CB 0.543 42.885 42.059 0.471 0.000 1.150 173 L HN 0.583 nan 8.230 nan 0.000 0.442 174 A N 5.739 128.605 122.820 0.077 0.000 2.309 174 A HA 0.715 5.035 4.320 0.000 0.000 0.298 174 A C -0.928 176.698 177.584 0.071 0.000 1.165 174 A CA -0.328 51.661 52.037 -0.081 0.000 0.821 174 A CB 0.014 18.961 19.000 -0.088 0.000 1.102 174 A HN 0.745 nan 8.150 nan 0.000 0.500 175 F N 0.121 120.148 119.950 0.128 0.000 2.678 175 F HA 0.686 5.213 4.527 0.000 0.000 0.308 175 F C -0.791 175.067 175.800 0.096 0.000 1.118 175 F CA -1.529 56.521 58.000 0.084 0.000 0.959 175 F CB 1.039 40.060 39.000 0.036 0.000 1.305 175 F HN 0.324 nan 8.300 nan 0.000 0.443 176 K N 1.416 122.041 120.400 0.375 0.000 2.095 176 K HA 0.421 4.741 4.320 0.000 0.000 0.252 176 K C -0.322 176.419 176.600 0.235 0.000 0.977 176 K CA -0.858 55.584 56.287 0.258 0.000 0.900 176 K CB 1.830 34.410 32.500 0.133 0.000 1.060 176 K HN 0.989 nan 8.250 nan 0.000 0.449 177 R N -0.898 119.709 120.500 0.179 0.000 2.590 177 R HA 0.246 4.587 4.340 0.000 0.000 0.274 177 R C 0.699 176.993 176.300 -0.009 0.000 1.061 177 R CA 0.956 57.097 56.100 0.068 0.000 1.081 177 R CB 0.059 30.381 30.300 0.035 0.000 0.984 177 R HN 0.761 nan 8.270 nan 0.000 0.448 178 G N 1.353 110.105 108.800 -0.080 0.000 2.234 178 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 178 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 178 G C -0.485 174.336 174.900 -0.132 0.000 0.997 178 G CA 0.208 45.255 45.100 -0.088 0.000 0.623 178 G HN 0.707 nan 8.290 nan 0.000 0.514 179 D N 0.540 120.859 120.400 -0.134 0.000 2.414 179 D HA 0.450 5.090 4.640 0.000 0.000 0.242 179 D C 0.526 176.654 176.300 -0.287 0.000 1.129 179 D CA 0.132 54.034 54.000 -0.164 0.000 0.885 179 D CB 1.707 42.454 40.800 -0.087 0.000 1.198 179 D HN 0.182 nan 8.370 nan 0.000 0.437 180 V N 3.839 123.569 119.914 -0.306 0.000 2.350 180 V HA 0.286 4.406 4.120 0.000 0.000 0.276 180 V C 0.303 176.284 176.094 -0.188 0.000 1.028 180 V CA -0.643 61.420 62.300 -0.396 0.000 0.860 180 V CB 0.898 32.324 31.823 -0.662 0.000 0.990 180 V HN 0.295 nan 8.190 nan 0.000 0.453 181 I N 3.678 124.154 120.570 -0.157 0.000 2.437 181 I HA 0.414 4.584 4.170 0.000 0.000 0.298 181 I C 0.631 176.809 176.117 0.101 0.000 0.984 181 I CA 0.178 61.436 61.300 -0.070 0.000 1.214 181 I CB 1.940 39.766 38.000 -0.290 0.000 1.365 181 I HN 0.498 nan 8.210 nan 0.000 0.469 182 T N 6.385 120.997 114.554 0.097 0.000 2.771 182 T HA 0.494 4.844 4.350 0.000 0.000 0.291 182 T C 0.026 174.704 174.700 -0.036 0.000 0.954 182 T CA -0.501 61.558 62.100 -0.069 0.000 1.045 182 T CB 0.362 69.186 68.868 -0.073 0.000 0.917 182 T HN 0.255 nan 8.240 nan 0.000 0.484 183 L N 4.351 125.502 121.223 -0.120 0.000 2.319 183 L HA 0.362 4.702 4.340 0.000 0.000 0.280 183 L C 1.009 177.839 176.870 -0.068 0.000 1.099 183 L CA -0.221 54.602 54.840 -0.028 0.000 0.828 183 L CB 0.628 42.628 42.059 -0.098 0.000 1.150 183 L HN 0.720 nan 8.230 nan 0.000 0.442 184 I N 1.871 122.442 120.570 0.001 0.000 2.899 184 I HA 0.084 4.255 4.170 0.000 0.000 0.257 184 I C 0.725 176.817 176.117 -0.042 0.000 1.115 184 I CA 0.375 61.666 61.300 -0.015 0.000 1.451 184 I CB 0.310 38.330 38.000 0.034 0.000 1.251 184 I HN 0.607 nan 8.210 nan 0.000 0.456 185 N N 1.030 119.709 118.700 -0.035 0.000 2.310 185 N HA 0.187 4.927 4.740 0.000 0.000 0.292 185 N C -0.537 174.877 175.510 -0.161 0.000 1.049 185 N CA -0.134 52.872 53.050 -0.074 0.000 0.849 185 N CB 2.364 40.839 38.487 -0.020 0.000 1.532 185 N HN -0.003 nan 8.380 nan 0.000 0.479 186 K N 2.445 122.673 120.400 -0.287 0.000 2.501 186 K HA 0.149 4.469 4.320 0.000 0.000 0.204 186 K C -0.162 176.250 176.600 -0.314 0.000 1.067 186 K CA -0.090 55.814 56.287 -0.638 0.000 1.060 186 K CB 0.454 32.435 32.500 -0.866 0.000 0.873 186 K HN 0.408 nan 8.250 nan 0.000 0.540 187 D N 1.407 121.742 120.400 -0.109 0.000 2.106 187 D HA -0.186 4.454 4.640 0.000 0.000 0.191 187 D C 0.198 176.545 176.300 0.079 0.000 0.997 187 D CA 1.417 55.408 54.000 -0.015 0.000 0.834 187 D CB 0.002 40.800 40.800 -0.003 0.000 0.956 187 D HN 0.284 nan 8.370 nan 0.000 0.448 188 D N -0.265 120.226 120.400 0.152 0.000 2.343 188 D HA 0.038 4.679 4.640 0.000 0.000 0.255 188 D C -1.548 174.950 176.300 0.330 0.000 1.187 188 D CA -1.584 52.538 54.000 0.203 0.000 0.875 188 D CB 1.334 42.258 40.800 0.207 0.000 1.136 188 D HN -0.036 nan 8.370 nan 0.000 0.469 189 P HA -0.130 nan 4.420 nan 0.000 0.223 189 P C -0.036 177.278 177.300 0.022 0.000 1.144 189 P CA 1.163 64.415 63.100 0.252 0.000 0.783 189 P CB 0.406 32.186 31.700 0.133 0.000 0.771 190 N N -1.733 116.933 118.700 -0.058 0.000 2.511 190 N HA 0.038 4.779 4.740 0.000 0.000 0.190 190 N C -0.130 175.011 175.510 -0.615 0.000 1.037 190 N CA 0.263 53.110 53.050 -0.338 0.000 0.895 190 N CB -0.218 38.153 38.487 -0.194 0.000 1.149 190 N HN 0.090 nan 8.380 nan 0.000 0.437 191 W N 0.977 122.170 121.300 -0.178 0.000 2.294 191 W HA 0.388 5.048 4.660 0.000 0.000 0.314 191 W C -0.889 175.578 176.519 -0.087 0.000 1.044 191 W CA -0.855 56.362 57.345 -0.213 0.000 1.284 191 W CB 0.487 29.875 29.460 -0.120 0.000 1.231 191 W HN -0.014 nan 8.180 nan 0.000 0.419 192 W N 2.247 123.295 121.300 -0.421 0.000 2.516 192 W HA 0.421 5.081 4.660 0.001 0.000 0.343 192 W C 0.010 176.138 176.519 -0.651 0.000 1.094 192 W CA -1.875 55.154 57.345 -0.527 0.000 1.250 192 W CB 0.841 29.933 29.460 -0.614 0.000 1.308 192 W HN 0.219 nan 8.180 nan 0.000 0.588 193 E N 0.600 120.786 120.200 -0.023 0.000 2.183 193 E HA 0.658 5.008 4.350 0.000 0.000 0.271 193 E C -0.226 176.539 176.600 0.276 0.000 0.919 193 E CA -0.358 56.104 56.400 0.104 0.000 0.781 193 E CB 1.597 31.352 29.700 0.091 0.000 1.140 193 E HN 0.582 nan 8.360 nan 0.000 0.402 194 G N 2.236 111.306 108.800 0.449 0.000 2.687 194 G HA2 0.335 4.295 3.960 0.000 0.000 0.291 194 G HA3 0.335 4.295 3.960 0.000 0.000 0.291 194 G C -1.702 173.357 174.900 0.264 0.000 1.420 194 G CA -0.635 44.697 45.100 0.386 0.000 0.796 194 G HN 0.481 nan 8.290 nan 0.000 0.485 195 Q N -0.905 118.997 119.800 0.170 0.000 2.353 195 Q HA 0.726 5.066 4.340 0.000 0.000 0.268 195 Q C -1.709 174.359 176.000 0.112 0.000 1.045 195 Q CA -0.668 55.213 55.803 0.129 0.000 0.811 195 Q CB 2.009 30.800 28.738 0.088 0.000 1.305 195 Q HN 0.508 nan 8.270 nan 0.000 0.447 196 L N 5.084 126.373 121.223 0.109 0.000 2.490 196 L HA 0.466 4.806 4.340 0.000 0.000 0.256 196 L C -0.391 176.523 176.870 0.075 0.000 1.089 196 L CA 0.305 55.198 54.840 0.088 0.000 0.916 196 L CB 0.390 42.512 42.059 0.106 0.000 1.188 196 L HN 0.945 nan 8.230 nan 0.000 0.476 197 N N 2.598 121.337 118.700 0.065 0.000 2.213 197 N HA -0.351 4.389 4.740 0.000 0.000 0.179 197 N C 0.758 176.300 175.510 0.054 0.000 0.626 197 N CA 2.477 55.559 53.050 0.053 0.000 1.436 197 N CB -0.831 37.681 38.487 0.043 0.000 1.439 197 N HN 0.681 nan 8.380 nan 0.000 0.407 198 N N 0.028 118.758 118.700 0.050 0.000 2.220 198 N HA 0.094 4.835 4.740 0.000 0.000 0.182 198 N C 0.154 175.697 175.510 0.056 0.000 1.023 198 N CA 0.614 53.692 53.050 0.046 0.000 0.856 198 N CB -0.029 38.480 38.487 0.038 0.000 0.997 198 N HN 0.363 nan 8.380 nan 0.000 0.429 199 R N 1.086 121.625 120.500 0.066 0.000 2.784 199 R HA 0.251 4.591 4.340 0.000 0.000 0.266 199 R C 0.041 176.402 176.300 0.102 0.000 1.044 199 R CA 0.205 56.354 56.100 0.081 0.000 1.151 199 R CB 0.366 30.721 30.300 0.092 0.000 1.037 199 R HN 0.175 nan 8.270 nan 0.000 0.478 200 R N -0.041 120.526 120.500 0.113 0.000 2.566 200 R HA 0.600 4.940 4.340 0.000 0.000 0.271 200 R C -1.263 175.131 176.300 0.157 0.000 1.071 200 R CA -0.201 55.980 56.100 0.135 0.000 0.915 200 R CB 1.806 32.164 30.300 0.098 0.000 1.228 200 R HN 0.828 nan 8.270 nan 0.000 0.449 201 G N 3.104 112.036 108.800 0.220 0.000 2.322 201 G HA2 0.265 4.225 3.960 0.000 0.000 0.295 201 G HA3 0.265 4.225 3.960 0.000 0.000 0.295 201 G C -1.151 173.949 174.900 0.334 0.000 1.369 201 G CA -0.733 44.507 45.100 0.233 0.000 0.821 201 G HN 0.667 nan 8.290 nan 0.000 0.536 202 I N -1.375 119.367 120.570 0.287 0.000 2.677 202 I HA 0.941 5.111 4.170 0.000 0.000 0.305 202 I C -0.317 176.109 176.117 0.515 0.000 0.988 202 I CA -0.976 60.497 61.300 0.288 0.000 1.260 202 I CB 1.486 39.608 38.000 0.202 0.000 1.410 202 I HN 0.649 nan 8.210 nan 0.000 0.523 203 F N 1.381 121.571 119.950 0.400 0.000 2.686 203 F HA 0.762 5.289 4.527 0.000 0.000 0.311 203 F C -3.180 172.331 175.800 -0.481 0.000 1.128 203 F CA -3.023 54.957 58.000 -0.033 0.000 0.946 203 F CB 0.515 39.547 39.000 0.053 0.000 1.336 203 F HN 0.145 nan 8.300 nan 0.000 0.457 204 P HA 0.178 nan 4.420 nan 0.000 0.276 204 P C 0.555 177.582 177.300 -0.456 0.000 1.253 204 P CA -0.025 62.489 63.100 -0.976 0.000 0.766 204 P CB 1.386 32.529 31.700 -0.929 0.000 0.845 205 S N 2.822 118.045 115.700 -0.794 0.000 2.442 205 S HA -0.189 4.281 4.470 0.000 0.000 0.236 205 S C 1.351 175.656 174.600 -0.490 0.000 1.007 205 S CA 1.123 58.703 58.200 -1.033 0.000 0.965 205 S CB -0.983 61.018 63.200 -1.998 0.000 0.773 205 S HN 0.495 nan 8.310 nan 0.000 0.504 206 N N 0.035 118.572 118.700 -0.272 0.000 2.515 206 N HA -0.040 4.700 4.740 0.000 0.000 0.191 206 N C 0.363 175.932 175.510 0.099 0.000 1.182 206 N CA 0.272 53.274 53.050 -0.080 0.000 0.879 206 N CB -0.717 37.719 38.487 -0.085 0.000 0.984 206 N HN 0.528 nan 8.380 nan 0.000 0.453 207 Y N 0.119 120.425 120.300 0.009 0.000 2.467 207 Y HA 0.277 4.827 4.550 0.000 0.000 0.250 207 Y C 0.903 176.861 175.900 0.097 0.000 1.155 207 Y CA -0.528 57.713 58.100 0.235 0.000 1.249 207 Y CB 0.692 39.318 38.460 0.277 0.000 1.146 207 Y HN 0.062 nan 8.280 nan 0.000 0.524 208 V N -2.558 117.421 119.914 0.108 0.000 3.160 208 V HA 0.854 4.974 4.120 0.000 0.000 0.310 208 V C -0.591 175.539 176.094 0.061 0.000 1.181 208 V CA -1.432 60.876 62.300 0.012 0.000 1.047 208 V CB 1.764 33.596 31.823 0.016 0.000 1.068 208 V HN 0.081 nan 8.190 nan 0.000 0.441 209 C N -0.627 118.717 119.300 0.074 0.000 3.239 209 C HA 0.850 5.310 4.460 0.000 0.000 0.317 209 C C -2.871 172.208 174.990 0.148 0.000 1.310 209 C CA -1.479 57.608 59.018 0.116 0.000 1.371 209 C CB 1.534 29.302 27.740 0.048 0.000 1.714 209 C HN 1.024 nan 8.230 nan 0.000 0.473 210 P HA 0.040 nan 4.420 nan 0.000 0.266 210 P C -0.900 176.511 177.300 0.186 0.000 1.193 210 P CA 0.911 64.109 63.100 0.163 0.000 0.770 210 P CB 0.648 32.416 31.700 0.113 0.000 0.836 211 Y N 2.242 122.582 120.300 0.068 0.000 2.912 211 Y HA 0.217 4.767 4.550 0.000 0.000 0.250 211 Y C 0.946 176.873 175.900 0.045 0.000 1.073 211 Y CA 1.197 59.318 58.100 0.035 0.000 1.275 211 Y CB 0.245 38.720 38.460 0.025 0.000 1.470 211 Y HN 0.550 nan 8.280 nan 0.000 0.447 212 N N 0.000 118.883 118.700 0.305 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.186 53.050 0.226 0.000 0.885 212 N CB 0.000 38.608 38.487 0.202 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667