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 2sem_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 0.000 176.544 176.600 -0.093 0.000 1.382 155 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 155 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 156 T N 2.908 117.384 114.554 -0.129 0.000 2.767 156 T HA 0.332 4.680 4.350 -0.004 0.000 0.288 156 T C -0.466 173.965 174.700 -0.449 0.000 0.963 156 T CA -0.901 61.027 62.100 -0.287 0.000 1.019 156 T CB 0.727 69.404 68.868 -0.318 0.000 0.923 156 T HN 0.207 nan 8.240 nan 0.000 0.468 157 K N 2.778 122.922 120.400 -0.427 0.000 2.143 157 K HA 0.525 4.843 4.320 -0.004 0.000 0.272 157 K C -0.868 175.438 176.600 -0.489 0.000 1.001 157 K CA -0.386 55.704 56.287 -0.328 0.000 0.915 157 K CB 1.047 33.449 32.500 -0.162 0.000 1.047 157 K HN 0.439 nan 8.250 nan 0.000 0.458 158 F N 0.504 120.516 119.950 0.103 0.000 2.532 158 F HA 0.370 4.895 4.527 -0.004 0.000 0.321 158 F C 0.049 175.930 175.800 0.136 0.000 1.089 158 F CA -1.159 56.907 58.000 0.111 0.000 0.926 158 F CB 1.799 40.915 39.000 0.192 0.000 1.168 158 F HN 0.146 nan 8.300 nan 0.000 0.459 159 V N 0.284 120.344 119.914 0.243 0.000 2.588 159 V HA 0.584 4.701 4.120 -0.004 0.000 0.304 159 V C -0.847 175.234 176.094 -0.021 0.000 1.042 159 V CA -0.879 61.520 62.300 0.163 0.000 0.877 159 V CB 1.494 33.449 31.823 0.221 0.000 0.996 159 V HN 0.863 nan 8.190 nan 0.000 0.425 160 Q N 2.899 122.697 119.800 -0.003 0.000 2.256 160 Q HA 0.721 5.059 4.340 -0.004 0.000 0.254 160 Q C 0.068 175.963 176.000 -0.175 0.000 0.916 160 Q CA -0.494 55.237 55.803 -0.120 0.000 0.932 160 Q CB 1.725 30.471 28.738 0.013 0.000 1.207 160 Q HN 1.211 nan 8.270 nan 0.000 0.426 161 A N 4.991 127.633 122.820 -0.298 0.000 2.454 161 A HA 0.135 4.452 4.320 -0.004 0.000 0.260 161 A C 0.593 178.097 177.584 -0.133 0.000 1.106 161 A CA -0.365 51.488 52.037 -0.306 0.000 0.780 161 A CB 0.271 18.988 19.000 -0.471 0.000 1.044 161 A HN 0.918 nan 8.150 nan 0.000 0.498 162 L N 1.582 122.751 121.223 -0.089 0.000 2.209 162 L HA 0.208 4.546 4.340 -0.004 0.000 0.207 162 L C -0.076 176.416 176.870 -0.629 0.000 1.094 162 L CA 1.583 56.234 54.840 -0.316 0.000 0.790 162 L CB -1.036 40.879 42.059 -0.240 0.000 0.932 162 L HN 0.705 nan 8.230 nan 0.000 0.447 163 F N -1.476 118.535 119.950 0.103 0.000 2.664 163 F HA 0.337 4.862 4.527 -0.004 0.000 0.317 163 F C 0.029 176.061 175.800 0.386 0.000 1.108 163 F CA -1.480 56.597 58.000 0.129 0.000 0.957 163 F CB 0.733 39.670 39.000 -0.104 0.000 1.365 163 F HN -0.262 nan 8.300 nan 0.000 0.475 164 D N 0.883 121.586 120.400 0.504 0.000 2.345 164 D HA 0.201 4.838 4.640 -0.004 0.000 0.247 164 D C -1.084 175.456 176.300 0.399 0.000 1.108 164 D CA 0.341 54.573 54.000 0.387 0.000 0.894 164 D CB 0.856 41.789 40.800 0.222 0.000 1.203 164 D HN 0.266 nan 8.370 nan 0.000 0.430 165 F N 1.999 121.845 119.950 -0.173 0.000 2.434 165 F HA 0.328 4.856 4.527 0.001 0.000 0.355 165 F C -0.809 174.803 175.800 -0.314 0.000 1.115 165 F CA -1.077 56.678 58.000 -0.408 0.000 1.010 165 F CB 0.393 38.701 39.000 -1.153 0.000 1.234 165 F HN 0.084 nan 8.300 nan 0.000 0.439 166 N N 7.676 126.001 118.700 -0.625 0.000 2.462 166 N HA 0.367 5.105 4.740 -0.004 0.000 0.242 166 N C -2.682 172.312 175.510 -0.860 0.000 1.010 166 N CA -1.417 51.294 53.050 -0.566 0.000 0.939 166 N CB 0.816 39.154 38.487 -0.248 0.000 1.127 166 N HN 0.321 nan 8.380 nan 0.000 0.509 167 P HA 0.000 nan 4.420 nan 0.000 0.265 167 P C -0.168 176.955 177.300 -0.294 0.000 1.193 167 P CA 0.102 62.826 63.100 -0.627 0.000 0.765 167 P CB 0.766 32.261 31.700 -0.340 0.000 0.823 168 Q N 0.470 120.172 119.800 -0.164 0.000 2.246 168 Q HA 0.142 4.480 4.340 -0.004 0.000 0.222 168 Q C 0.302 176.268 176.000 -0.056 0.000 0.851 168 Q CA 0.175 55.928 55.803 -0.084 0.000 0.945 168 Q CB 1.094 29.812 28.738 -0.034 0.000 1.122 168 Q HN 0.549 nan 8.270 nan 0.000 0.508 169 E N 0.813 120.980 120.200 -0.056 0.000 2.367 169 E HA 0.298 4.646 4.350 -0.004 0.000 0.273 169 E C -1.011 175.557 176.600 -0.053 0.000 0.903 169 E CA -0.593 55.772 56.400 -0.058 0.000 0.764 169 E CB 1.737 31.388 29.700 -0.082 0.000 1.252 169 E HN 0.071 nan 8.360 nan 0.000 0.446 170 S N 0.978 116.649 115.700 -0.048 0.000 2.564 170 S HA 0.497 4.965 4.470 -0.004 0.000 0.278 170 S C 0.980 175.562 174.600 -0.030 0.000 1.333 170 S CA 0.374 58.555 58.200 -0.032 0.000 1.048 170 S CB 1.088 64.272 63.200 -0.028 0.000 0.900 170 S HN 1.045 nan 8.310 nan 0.000 0.505 171 G N 1.283 110.082 108.800 -0.001 0.000 2.176 171 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.232 171 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.232 171 G C -0.362 174.574 174.900 0.060 0.000 0.986 171 G CA -0.017 45.092 45.100 0.015 0.000 0.643 171 G HN 0.791 nan 8.290 nan 0.000 0.522 172 E N -0.116 120.135 120.200 0.085 0.000 2.197 172 E HA 0.544 4.892 4.350 -0.004 0.000 0.281 172 E C -0.282 176.478 176.600 0.266 0.000 0.995 172 E CA -0.940 55.596 56.400 0.227 0.000 0.808 172 E CB 1.948 31.809 29.700 0.268 0.000 1.093 172 E HN 0.154 nan 8.360 nan 0.000 0.394 173 L N 3.254 124.724 121.223 0.411 0.000 2.385 173 L HA 0.249 4.587 4.340 -0.004 0.000 0.281 173 L C -0.391 176.689 176.870 0.349 0.000 1.106 173 L CA 0.173 55.240 54.840 0.378 0.000 0.856 173 L CB 0.143 42.491 42.059 0.481 0.000 1.186 173 L HN 0.586 nan 8.230 nan 0.000 0.453 174 A N 5.701 128.611 122.820 0.150 0.000 2.354 174 A HA 0.649 4.967 4.320 -0.004 0.000 0.269 174 A C -0.689 176.977 177.584 0.136 0.000 1.109 174 A CA -0.204 51.826 52.037 -0.012 0.000 0.800 174 A CB -0.067 18.896 19.000 -0.062 0.000 1.045 174 A HN 0.747 nan 8.150 nan 0.000 0.489 175 F N -0.732 119.295 119.950 0.128 0.000 2.713 175 F HA 0.758 5.285 4.527 -0.001 0.000 0.311 175 F C -0.833 175.026 175.800 0.099 0.000 1.141 175 F CA -1.352 56.698 58.000 0.085 0.000 0.939 175 F CB 1.137 40.160 39.000 0.038 0.000 1.325 175 F HN 0.464 nan 8.300 nan 0.000 0.453 176 K N 0.487 121.132 120.400 0.409 0.000 2.281 176 K HA 0.506 4.824 4.320 -0.004 0.000 0.242 176 K C -0.803 175.947 176.600 0.251 0.000 0.971 176 K CA -1.257 55.196 56.287 0.276 0.000 0.834 176 K CB 2.094 34.677 32.500 0.139 0.000 1.181 176 K HN 0.725 nan 8.250 nan 0.000 0.435 177 R N 0.477 121.086 120.500 0.183 0.000 2.480 177 R HA -0.007 4.331 4.340 -0.004 0.000 0.303 177 R C 0.509 176.806 176.300 -0.005 0.000 0.985 177 R CA 1.742 57.882 56.100 0.067 0.000 1.051 177 R CB -0.302 30.003 30.300 0.008 0.000 0.935 177 R HN 0.931 nan 8.270 nan 0.000 0.410 178 G N 3.070 111.833 108.800 -0.062 0.000 2.238 178 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.217 178 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.217 178 G C -0.322 174.505 174.900 -0.122 0.000 0.996 178 G CA -0.008 45.045 45.100 -0.079 0.000 0.632 178 G HN 0.639 nan 8.290 nan 0.000 0.503 179 D N 0.396 120.721 120.400 -0.125 0.000 2.382 179 D HA 0.466 5.103 4.640 -0.004 0.000 0.240 179 D C 0.395 176.522 176.300 -0.288 0.000 1.146 179 D CA 0.236 54.135 54.000 -0.169 0.000 0.897 179 D CB 1.803 42.544 40.800 -0.099 0.000 1.197 179 D HN 0.196 nan 8.370 nan 0.000 0.432 180 V N 3.183 122.913 119.914 -0.306 0.000 2.357 180 V HA 0.302 4.420 4.120 -0.004 0.000 0.284 180 V C 0.200 176.171 176.094 -0.206 0.000 1.018 180 V CA -0.709 61.367 62.300 -0.373 0.000 0.841 180 V CB 1.063 32.481 31.823 -0.675 0.000 0.991 180 V HN 0.294 nan 8.190 nan 0.000 0.437 181 I N 3.385 123.847 120.570 -0.179 0.000 2.428 181 I HA 0.382 4.550 4.170 -0.004 0.000 0.296 181 I C 0.726 176.912 176.117 0.114 0.000 0.985 181 I CA 0.239 61.488 61.300 -0.085 0.000 1.260 181 I CB 1.737 39.555 38.000 -0.302 0.000 1.389 181 I HN 0.475 nan 8.210 nan 0.000 0.484 182 T N 6.674 121.316 114.554 0.147 0.000 2.733 182 T HA 0.435 4.783 4.350 -0.004 0.000 0.294 182 T C 0.122 174.847 174.700 0.043 0.000 0.956 182 T CA -0.483 61.669 62.100 0.086 0.000 0.987 182 T CB 0.098 69.032 68.868 0.110 0.000 0.920 182 T HN 0.269 nan 8.240 nan 0.000 0.470 183 L N 4.509 125.717 121.223 -0.026 0.000 2.455 183 L HA 0.250 4.588 4.340 -0.004 0.000 0.272 183 L C 1.049 177.893 176.870 -0.044 0.000 1.174 183 L CA 0.175 55.020 54.840 0.008 0.000 0.869 183 L CB 0.451 42.465 42.059 -0.075 0.000 1.130 183 L HN 0.741 nan 8.230 nan 0.000 0.474 184 I N 1.712 122.281 120.570 -0.001 0.000 3.812 184 I HA 0.134 4.302 4.170 -0.004 0.000 0.292 184 I C 0.469 176.550 176.117 -0.060 0.000 1.206 184 I CA 0.196 61.484 61.300 -0.020 0.000 1.370 184 I CB 0.558 38.576 38.000 0.031 0.000 1.328 184 I HN 0.608 nan 8.210 nan 0.000 0.453 185 N N 1.558 120.213 118.700 -0.075 0.000 2.371 185 N HA 0.217 4.955 4.740 -0.004 0.000 0.280 185 N C -1.258 174.093 175.510 -0.266 0.000 1.084 185 N CA -0.212 52.758 53.050 -0.133 0.000 0.892 185 N CB 2.005 40.457 38.487 -0.059 0.000 1.653 185 N HN 0.117 nan 8.380 nan 0.000 0.480 186 K N 1.254 121.409 120.400 -0.408 0.000 3.099 186 K HA 0.279 4.597 4.320 -0.004 0.000 0.197 186 K C -0.794 175.588 176.600 -0.363 0.000 1.114 186 K CA -0.485 55.326 56.287 -0.794 0.000 1.024 186 K CB 0.414 31.860 32.500 -1.757 0.000 0.711 186 K HN 0.151 nan 8.250 nan 0.000 0.432 187 D N 1.244 121.564 120.400 -0.134 0.000 2.144 187 D HA -0.120 4.518 4.640 -0.004 0.000 0.200 187 D C -0.037 176.299 176.300 0.060 0.000 0.978 187 D CA 1.059 55.038 54.000 -0.035 0.000 0.833 187 D CB 0.177 40.966 40.800 -0.018 0.000 0.961 187 D HN 0.425 nan 8.370 nan 0.000 0.470 188 D N 0.210 120.690 120.400 0.133 0.000 2.312 188 D HA 0.051 4.689 4.640 -0.004 0.000 0.252 188 D C -1.712 174.774 176.300 0.310 0.000 1.150 188 D CA -1.886 52.233 54.000 0.198 0.000 0.870 188 D CB 2.274 43.209 40.800 0.224 0.000 1.153 188 D HN -0.146 nan 8.370 nan 0.000 0.457 189 P HA -0.056 nan 4.420 nan 0.000 0.219 189 P C 0.196 177.478 177.300 -0.030 0.000 1.146 189 P CA 1.256 64.456 63.100 0.166 0.000 0.808 189 P CB 0.426 32.173 31.700 0.079 0.000 0.779 190 N N -3.343 115.296 118.700 -0.102 0.000 2.545 190 N HA 0.056 4.794 4.740 -0.004 0.000 0.190 190 N C -0.246 174.845 175.510 -0.699 0.000 1.043 190 N CA 0.009 52.810 53.050 -0.415 0.000 0.879 190 N CB 0.052 38.337 38.487 -0.335 0.000 1.210 190 N HN 0.063 nan 8.380 nan 0.000 0.437 191 W N 0.958 122.171 121.300 -0.145 0.000 2.318 191 W HA 0.387 5.043 4.660 -0.006 0.000 0.315 191 W C -0.989 175.528 176.519 -0.004 0.000 1.033 191 W CA -0.872 56.375 57.345 -0.163 0.000 1.275 191 W CB 0.591 29.995 29.460 -0.093 0.000 1.250 191 W HN -0.045 nan 8.180 nan 0.000 0.421 192 W N 2.235 123.296 121.300 -0.397 0.000 2.578 192 W HA 0.429 5.087 4.660 -0.003 0.000 0.346 192 W C -0.046 176.145 176.519 -0.547 0.000 1.075 192 W CA -1.929 55.097 57.345 -0.531 0.000 1.233 192 W CB 0.949 29.953 29.460 -0.761 0.000 1.358 192 W HN 0.208 nan 8.180 nan 0.000 0.574 193 E N 0.654 120.863 120.200 0.014 0.000 2.183 193 E HA 0.669 5.016 4.350 -0.004 0.000 0.271 193 E C -0.208 176.578 176.600 0.311 0.000 0.919 193 E CA -0.378 56.116 56.400 0.156 0.000 0.781 193 E CB 1.561 31.327 29.700 0.110 0.000 1.140 193 E HN 0.578 nan 8.360 nan 0.000 0.402 194 G N 2.043 111.123 108.800 0.467 0.000 2.687 194 G HA2 0.320 4.278 3.960 -0.004 0.000 0.291 194 G HA3 0.320 4.278 3.960 -0.004 0.000 0.291 194 G C -1.692 173.360 174.900 0.253 0.000 1.420 194 G CA -0.641 44.697 45.100 0.395 0.000 0.796 194 G HN 0.437 nan 8.290 nan 0.000 0.485 195 Q N -0.273 119.629 119.800 0.170 0.000 2.339 195 Q HA 0.626 4.964 4.340 -0.004 0.000 0.268 195 Q C -1.616 174.445 176.000 0.101 0.000 1.027 195 Q CA -0.596 55.283 55.803 0.126 0.000 0.759 195 Q CB 1.582 30.379 28.738 0.098 0.000 1.244 195 Q HN 0.500 nan 8.270 nan 0.000 0.464 196 L N 4.955 126.235 121.223 0.095 0.000 2.324 196 L HA 0.541 4.879 4.340 -0.004 0.000 0.274 196 L C -0.213 176.694 176.870 0.062 0.000 1.012 196 L CA 0.478 55.356 54.840 0.063 0.000 0.859 196 L CB -0.124 41.980 42.059 0.074 0.000 1.224 196 L HN 0.997 nan 8.230 nan 0.000 0.429 197 N N 2.288 121.016 118.700 0.046 0.000 1.217 197 N HA -0.330 4.408 4.740 -0.004 0.000 0.134 197 N C 0.402 175.940 175.510 0.047 0.000 0.831 197 N CA 2.063 55.137 53.050 0.039 0.000 0.924 197 N CB -0.506 38.000 38.487 0.032 0.000 1.146 197 N HN 0.868 nan 8.380 nan 0.000 0.558 198 N N 1.546 120.272 118.700 0.043 0.000 2.370 198 N HA 0.039 4.777 4.740 -0.004 0.000 0.198 198 N C -0.640 174.900 175.510 0.051 0.000 1.156 198 N CA 0.703 53.779 53.050 0.043 0.000 0.839 198 N CB -0.070 38.437 38.487 0.033 0.000 0.989 198 N HN 0.356 nan 8.380 nan 0.000 0.468 199 R N 0.262 120.801 120.500 0.064 0.000 2.589 199 R HA 0.473 4.811 4.340 -0.004 0.000 0.293 199 R C -0.559 175.802 176.300 0.103 0.000 0.963 199 R CA -0.736 55.411 56.100 0.079 0.000 0.905 199 R CB 2.150 32.502 30.300 0.086 0.000 1.144 199 R HN 0.099 nan 8.270 nan 0.000 0.459 200 R N 0.959 121.525 120.500 0.109 0.000 2.621 200 R HA 0.643 4.981 4.340 -0.004 0.000 0.284 200 R C -1.115 175.277 176.300 0.154 0.000 0.998 200 R CA -0.431 55.749 56.100 0.134 0.000 0.895 200 R CB 2.096 32.457 30.300 0.102 0.000 1.195 200 R HN 0.853 nan 8.270 nan 0.000 0.450 201 G N 3.155 112.085 108.800 0.216 0.000 2.340 201 G HA2 0.256 4.214 3.960 -0.004 0.000 0.299 201 G HA3 0.256 4.214 3.960 -0.004 0.000 0.299 201 G C -1.221 173.878 174.900 0.331 0.000 1.291 201 G CA -0.736 44.500 45.100 0.227 0.000 0.841 201 G HN 0.664 nan 8.290 nan 0.000 0.500 202 I N -1.352 119.400 120.570 0.304 0.000 2.566 202 I HA 0.938 5.106 4.170 -0.004 0.000 0.303 202 I C -0.458 176.007 176.117 0.580 0.000 0.983 202 I CA -1.039 60.469 61.300 0.346 0.000 1.235 202 I CB 1.631 39.766 38.000 0.225 0.000 1.386 202 I HN 0.625 nan 8.210 nan 0.000 0.494 203 F N 1.751 121.958 119.950 0.428 0.000 2.662 203 F HA 0.771 5.295 4.527 -0.004 0.000 0.312 203 F C -3.152 172.381 175.800 -0.444 0.000 1.113 203 F CA -3.078 54.952 58.000 0.050 0.000 0.951 203 F CB 0.631 39.764 39.000 0.221 0.000 1.344 203 F HN 0.146 nan 8.300 nan 0.000 0.462 204 P HA 0.128 nan 4.420 nan 0.000 0.270 204 P C 0.650 177.600 177.300 -0.584 0.000 1.242 204 P CA 0.229 62.653 63.100 -1.127 0.000 0.768 204 P CB 1.278 32.229 31.700 -1.248 0.000 0.820 205 S N 3.326 118.479 115.700 -0.912 0.000 2.400 205 S HA -0.223 4.245 4.470 -0.004 0.000 0.232 205 S C 1.439 175.678 174.600 -0.603 0.000 1.025 205 S CA 1.500 58.976 58.200 -1.206 0.000 0.993 205 S CB -1.048 61.004 63.200 -1.913 0.000 0.808 205 S HN 0.492 nan 8.310 nan 0.000 0.478 206 N N 0.227 118.730 118.700 -0.329 0.000 2.515 206 N HA -0.067 4.671 4.740 -0.004 0.000 0.185 206 N C 0.634 176.207 175.510 0.105 0.000 1.109 206 N CA 0.546 53.537 53.050 -0.098 0.000 0.903 206 N CB -0.866 37.572 38.487 -0.082 0.000 0.969 206 N HN 0.507 nan 8.380 nan 0.000 0.450 207 Y N 0.581 120.859 120.300 -0.038 0.000 2.490 207 Y HA 0.231 4.778 4.550 -0.005 0.000 0.281 207 Y C 1.131 177.108 175.900 0.128 0.000 1.174 207 Y CA -0.608 57.593 58.100 0.168 0.000 1.295 207 Y CB 0.110 38.751 38.460 0.301 0.000 1.062 207 Y HN 0.052 nan 8.280 nan 0.000 0.522 208 V N -3.086 116.921 119.914 0.155 0.000 3.156 208 V HA 0.866 4.983 4.120 -0.004 0.000 0.310 208 V C -0.473 175.666 176.094 0.076 0.000 1.234 208 V CA -1.397 60.940 62.300 0.062 0.000 1.065 208 V CB 1.854 33.712 31.823 0.059 0.000 1.088 208 V HN 0.070 nan 8.190 nan 0.000 0.451 209 C N -1.727 117.630 119.300 0.095 0.000 3.311 209 C HA 0.824 5.282 4.460 -0.004 0.000 0.325 209 C C -2.958 172.128 174.990 0.160 0.000 1.352 209 C CA -1.227 57.866 59.018 0.124 0.000 1.308 209 C CB 1.293 29.078 27.740 0.074 0.000 1.619 209 C HN 1.047 nan 8.230 nan 0.000 0.469 210 P HA 0.147 nan 4.420 nan 0.000 0.267 210 P C -1.383 176.042 177.300 0.208 0.000 1.200 210 P CA 0.783 63.992 63.100 0.181 0.000 0.772 210 P CB 0.481 32.259 31.700 0.130 0.000 0.855 211 Y N 1.698 122.060 120.300 0.103 0.000 2.659 211 Y HA 0.328 4.876 4.550 -0.003 0.000 0.333 211 Y C 0.877 176.837 175.900 0.100 0.000 1.064 211 Y CA -0.930 57.220 58.100 0.082 0.000 1.141 211 Y CB 1.104 39.619 38.460 0.090 0.000 1.316 211 Y HN 0.378 nan 8.280 nan 0.000 0.509 212 N N 0.000 118.217 118.700 -0.806 0.000 1.763 212 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 212 N CA 0.000 52.769 53.050 -0.468 0.000 0.885 212 N CB 0.000 38.067 38.487 -0.701 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667