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 1ckb_1_A DATA FIRST_RESID 134 DATA SEQUENCE AEYVRALFDF NGNDEEDLPF KKGDILRIRD KPEEQWWNAE DSEGKRGMIP DATA SEQUENCE VPYVEKY 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 134 A HA 0.000 nan 4.320 nan 0.000 0.244 134 A C 0.000 177.406 177.584 -0.297 0.000 1.274 134 A CA 0.000 51.902 52.037 -0.226 0.000 0.836 134 A CB 0.000 18.760 19.000 -0.400 0.000 0.831 135 E N 0.669 120.632 120.200 -0.395 0.000 2.109 135 E HA 0.607 4.957 4.350 -0.000 0.000 0.278 135 E C -1.740 174.633 176.600 -0.379 0.000 0.954 135 E CA -0.195 56.056 56.400 -0.248 0.000 0.779 135 E CB 0.612 30.209 29.700 -0.173 0.000 1.093 135 E HN 0.477 nan 8.360 nan 0.000 0.401 136 Y N 2.021 122.368 120.300 0.078 0.000 2.485 136 Y HA 0.446 4.996 4.550 -0.000 0.000 0.345 136 Y C -0.044 175.922 175.900 0.110 0.000 0.998 136 Y CA -0.854 57.275 58.100 0.047 0.000 1.059 136 Y CB 1.983 40.423 38.460 -0.033 0.000 1.234 136 Y HN 0.348 nan 8.280 nan 0.000 0.461 137 V N 0.046 120.089 119.914 0.215 0.000 3.040 137 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 137 V C -1.043 175.081 176.094 0.051 0.000 1.115 137 V CA -1.272 61.118 62.300 0.150 0.000 0.998 137 V CB 2.143 34.027 31.823 0.101 0.000 1.042 137 V HN 0.845 nan 8.190 nan 0.000 0.433 138 R N 2.428 122.961 120.500 0.056 0.000 2.445 138 R HA 0.787 5.127 4.340 -0.000 0.000 0.308 138 R C -0.083 176.184 176.300 -0.056 0.000 0.961 138 R CA -0.163 55.938 56.100 0.002 0.000 0.862 138 R CB 1.717 32.075 30.300 0.097 0.000 1.144 138 R HN 1.276 nan 8.270 nan 0.000 0.447 139 A N 5.304 128.061 122.820 -0.106 0.000 2.491 139 A HA 0.156 4.476 4.320 -0.000 0.000 0.261 139 A C 0.874 178.471 177.584 0.022 0.000 1.101 139 A CA -0.214 51.798 52.037 -0.042 0.000 0.772 139 A CB 0.148 19.162 19.000 0.023 0.000 1.043 139 A HN 0.931 nan 8.150 nan 0.000 0.501 140 L N 1.632 122.859 121.223 0.007 0.000 2.375 140 L HA 0.199 4.539 4.340 -0.000 0.000 0.215 140 L C -0.414 176.034 176.870 -0.703 0.000 1.108 140 L CA 0.663 55.303 54.840 -0.332 0.000 0.830 140 L CB -0.202 41.634 42.059 -0.373 0.000 0.959 140 L HN 0.704 nan 8.230 nan 0.000 0.457 141 F N -2.135 117.914 119.950 0.164 0.000 2.662 141 F HA 0.326 4.853 4.527 -0.000 0.000 0.312 141 F C -0.365 175.655 175.800 0.366 0.000 1.113 141 F CA -1.486 56.618 58.000 0.174 0.000 0.951 141 F CB 0.796 39.792 39.000 -0.007 0.000 1.344 141 F HN -0.294 nan 8.300 nan 0.000 0.462 142 D N 0.901 121.572 120.400 0.451 0.000 2.362 142 D HA 0.239 4.879 4.640 -0.000 0.000 0.242 142 D C -1.124 175.321 176.300 0.242 0.000 1.132 142 D CA 0.460 54.635 54.000 0.292 0.000 0.907 142 D CB 1.072 41.972 40.800 0.167 0.000 1.195 142 D HN 0.322 nan 8.370 nan 0.000 0.429 143 F N 1.844 121.563 119.950 -0.386 0.000 2.579 143 F HA 0.269 4.796 4.527 -0.000 0.000 0.325 143 F C 0.378 175.902 175.800 -0.459 0.000 1.162 143 F CA -0.838 56.780 58.000 -0.637 0.000 0.946 143 F CB 1.057 39.202 39.000 -1.425 0.000 1.211 143 F HN 0.014 nan 8.300 nan 0.000 0.447 144 N N 3.258 121.505 118.700 -0.755 0.000 2.416 144 N HA 0.225 4.965 4.740 -0.000 0.000 0.177 144 N C 0.535 175.551 175.510 -0.823 0.000 1.036 144 N CA 1.103 53.791 53.050 -0.602 0.000 0.901 144 N CB 0.019 38.303 38.487 -0.338 0.000 0.976 144 N HN 0.949 nan 8.380 nan 0.000 0.444 145 G N 0.588 108.444 108.800 -1.572 0.000 2.785 145 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 145 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 145 G C 0.044 174.657 174.900 -0.478 0.000 1.155 145 G CA -0.366 44.100 45.100 -1.056 0.000 0.760 145 G HN 0.186 nan 8.290 nan 0.000 0.624 146 N N 0.500 119.082 118.700 -0.197 0.000 2.672 146 N HA 0.096 4.836 4.740 -0.000 0.000 0.229 146 N C 0.015 175.485 175.510 -0.067 0.000 1.043 146 N CA 0.466 53.464 53.050 -0.088 0.000 0.932 146 N CB 0.295 38.789 38.487 0.013 0.000 1.500 146 N HN 0.606 nan 8.380 nan 0.000 0.445 147 D N 1.309 121.679 120.400 -0.051 0.000 2.294 147 D HA 0.165 4.805 4.640 -0.000 0.000 0.250 147 D C 1.100 177.373 176.300 -0.044 0.000 1.058 147 D CA -0.217 53.745 54.000 -0.063 0.000 0.950 147 D CB 1.327 42.064 40.800 -0.105 0.000 1.158 147 D HN -0.068 nan 8.370 nan 0.000 0.453 148 E N 0.599 120.775 120.200 -0.040 0.000 2.265 148 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 148 E C 1.433 178.031 176.600 -0.004 0.000 0.996 148 E CA 0.692 57.078 56.400 -0.024 0.000 0.832 148 E CB 0.061 29.747 29.700 -0.023 0.000 0.756 148 E HN 0.670 nan 8.360 nan 0.000 0.491 149 E N 0.886 121.082 120.200 -0.007 0.000 2.427 149 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 149 E C -0.090 176.556 176.600 0.076 0.000 1.028 149 E CA 0.104 56.516 56.400 0.019 0.000 0.864 149 E CB 0.064 29.758 29.700 -0.010 0.000 0.813 149 E HN -0.044 nan 8.360 nan 0.000 0.514 150 D N 1.434 121.891 120.400 0.096 0.000 2.362 150 D HA 0.138 4.778 4.640 -0.000 0.000 0.242 150 D C -0.636 175.803 176.300 0.231 0.000 1.132 150 D CA -0.272 53.873 54.000 0.242 0.000 0.907 150 D CB 1.338 42.315 40.800 0.295 0.000 1.195 150 D HN 0.080 nan 8.370 nan 0.000 0.429 151 L N 3.652 125.096 121.223 0.369 0.000 2.283 151 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 151 L C -2.605 174.496 176.870 0.385 0.000 1.033 151 L CA -1.786 53.250 54.840 0.326 0.000 0.848 151 L CB 1.199 43.467 42.059 0.348 0.000 1.226 151 L HN 0.075 nan 8.230 nan 0.000 0.429 152 P HA 0.379 nan 4.420 nan 0.000 0.271 152 P C -1.383 176.013 177.300 0.160 0.000 1.218 152 P CA 0.164 63.227 63.100 -0.062 0.000 0.780 152 P CB 0.590 32.220 31.700 -0.117 0.000 0.901 153 F N -1.126 118.917 119.950 0.154 0.000 2.741 153 F HA 0.680 5.207 4.527 -0.000 0.000 0.313 153 F C -1.324 174.563 175.800 0.145 0.000 1.153 153 F CA -1.267 56.821 58.000 0.146 0.000 0.931 153 F CB 1.029 40.130 39.000 0.168 0.000 1.335 153 F HN -0.099 nan 8.300 nan 0.000 0.460 154 K N 1.138 121.796 120.400 0.430 0.000 2.267 154 K HA 0.322 4.642 4.320 -0.000 0.000 0.246 154 K C -1.011 175.785 176.600 0.326 0.000 0.954 154 K CA -1.018 55.445 56.287 0.294 0.000 0.824 154 K CB 2.352 34.950 32.500 0.163 0.000 1.167 154 K HN 0.854 nan 8.250 nan 0.000 0.431 155 K N 0.162 120.714 120.400 0.253 0.000 2.530 155 K HA -0.036 4.284 4.320 -0.000 0.000 0.280 155 K C 0.761 177.416 176.600 0.092 0.000 1.004 155 K CA 1.706 58.090 56.287 0.162 0.000 1.071 155 K CB -0.118 32.424 32.500 0.069 0.000 0.876 155 K HN 0.783 nan 8.250 nan 0.000 0.487 156 G N 2.990 111.820 108.800 0.049 0.000 2.258 156 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.233 156 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.233 156 G C -0.391 174.513 174.900 0.006 0.000 1.006 156 G CA 0.108 45.220 45.100 0.020 0.000 0.620 156 G HN 0.730 nan 8.290 nan 0.000 0.511 157 D N 1.250 121.665 120.400 0.026 0.000 2.443 157 D HA 0.393 5.033 4.640 -0.000 0.000 0.239 157 D C 0.801 177.045 176.300 -0.094 0.000 1.136 157 D CA 0.185 54.177 54.000 -0.013 0.000 0.879 157 D CB 0.694 41.518 40.800 0.039 0.000 1.195 157 D HN 0.157 nan 8.370 nan 0.000 0.443 158 I N 3.057 123.550 120.570 -0.128 0.000 2.321 158 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 158 I C 0.139 176.194 176.117 -0.105 0.000 0.998 158 I CA -0.414 60.764 61.300 -0.204 0.000 1.227 158 I CB 0.497 38.245 38.000 -0.420 0.000 1.368 158 I HN 0.120 nan 8.210 nan 0.000 0.466 159 L N 6.187 127.378 121.223 -0.052 0.000 2.342 159 L HA 0.582 4.922 4.340 -0.000 0.000 0.271 159 L C 0.256 177.205 176.870 0.132 0.000 1.008 159 L CA -0.724 54.124 54.840 0.014 0.000 0.818 159 L CB 2.010 44.012 42.059 -0.096 0.000 1.296 159 L HN 0.477 nan 8.230 nan 0.000 0.427 160 R N 2.382 122.942 120.500 0.100 0.000 2.346 160 R HA 0.504 4.844 4.340 -0.000 0.000 0.311 160 R C -0.823 175.440 176.300 -0.061 0.000 0.983 160 R CA -0.786 55.268 56.100 -0.077 0.000 0.880 160 R CB 0.926 31.136 30.300 -0.150 0.000 1.100 160 R HN 0.451 nan 8.270 nan 0.000 0.453 161 I N 5.544 126.056 120.570 -0.096 0.000 2.416 161 I HA 0.119 4.289 4.170 -0.000 0.000 0.288 161 I C 1.238 177.298 176.117 -0.096 0.000 1.051 161 I CA 0.316 61.593 61.300 -0.038 0.000 1.375 161 I CB 1.173 39.146 38.000 -0.045 0.000 1.407 161 I HN 0.756 nan 8.210 nan 0.000 0.516 162 R N 2.451 122.924 120.500 -0.046 0.000 2.195 162 R HA 0.169 4.509 4.340 -0.000 0.000 0.197 162 R C -0.306 175.952 176.300 -0.070 0.000 0.990 162 R CA 0.176 56.243 56.100 -0.054 0.000 1.048 162 R CB 0.438 30.732 30.300 -0.011 0.000 0.997 162 R HN 0.642 nan 8.270 nan 0.000 0.502 163 D N -0.537 119.823 120.400 -0.067 0.000 2.648 163 D HA 0.184 4.824 4.640 -0.000 0.000 0.244 163 D C -1.644 174.581 176.300 -0.125 0.000 1.244 163 D CA -0.613 53.332 54.000 -0.091 0.000 0.772 163 D CB 1.362 42.148 40.800 -0.023 0.000 1.379 163 D HN -0.217 nan 8.370 nan 0.000 0.428 164 K N 2.573 122.860 120.400 -0.189 0.000 2.679 164 K HA 0.301 4.621 4.320 -0.000 0.000 0.188 164 K C -1.893 174.717 176.600 0.016 0.000 1.055 164 K CA -1.316 54.844 56.287 -0.212 0.000 1.006 164 K CB 1.909 34.025 32.500 -0.640 0.000 1.317 164 K HN 0.226 nan 8.250 nan 0.000 0.584 165 P HA -0.064 nan 4.420 nan 0.000 0.229 165 P C -0.206 177.181 177.300 0.145 0.000 1.160 165 P CA 0.831 63.992 63.100 0.102 0.000 0.777 165 P CB 0.695 32.454 31.700 0.098 0.000 0.814 166 E N -1.219 119.130 120.200 0.247 0.000 2.433 166 E HA 0.143 4.493 4.350 -0.000 0.000 0.273 166 E C 0.300 177.118 176.600 0.362 0.000 0.950 166 E CA -0.594 55.966 56.400 0.266 0.000 0.796 166 E CB 1.982 31.867 29.700 0.309 0.000 1.330 166 E HN -0.212 nan 8.360 nan 0.000 0.455 167 E N 0.339 120.707 120.200 0.280 0.000 2.072 167 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 167 E C 0.914 177.643 176.600 0.215 0.000 0.982 167 E CA 1.126 57.705 56.400 0.300 0.000 0.803 167 E CB 0.341 30.143 29.700 0.170 0.000 0.755 167 E HN 0.281 nan 8.360 nan 0.000 0.453 168 Q N -1.129 118.701 119.800 0.051 0.000 2.282 168 Q HA 0.077 4.417 4.340 -0.000 0.000 0.206 168 Q C -0.911 174.776 176.000 -0.521 0.000 0.878 168 Q CA 0.221 55.857 55.803 -0.277 0.000 0.944 168 Q CB 0.506 29.098 28.738 -0.243 0.000 1.100 168 Q HN 0.215 nan 8.270 nan 0.000 0.509 169 W N 0.258 121.498 121.300 -0.100 0.000 2.647 169 W HA 0.381 5.041 4.660 -0.000 0.000 0.328 169 W C -1.024 175.636 176.519 0.236 0.000 1.018 169 W CA -0.711 56.613 57.345 -0.035 0.000 1.245 169 W CB 1.096 30.566 29.460 0.016 0.000 1.356 169 W HN -0.108 nan 8.180 nan 0.000 0.443 170 W N 2.579 123.986 121.300 0.178 0.000 2.799 170 W HA 0.353 5.013 4.660 0.000 0.000 0.349 170 W C -0.089 176.505 176.519 0.125 0.000 1.100 170 W CA -1.739 55.673 57.345 0.112 0.000 1.174 170 W CB 1.042 30.526 29.460 0.040 0.000 1.427 170 W HN 0.124 nan 8.180 nan 0.000 0.547 171 N N 1.129 120.014 118.700 0.308 0.000 2.455 171 N HA 0.605 5.345 4.740 -0.000 0.000 0.280 171 N C -1.032 174.580 175.510 0.170 0.000 1.055 171 N CA 0.267 53.440 53.050 0.205 0.000 0.961 171 N CB 1.389 39.953 38.487 0.129 0.000 1.121 171 N HN 0.491 nan 8.380 nan 0.000 0.476 172 A N 2.433 125.349 122.820 0.159 0.000 2.530 172 A HA 0.546 4.866 4.320 -0.000 0.000 0.288 172 A C -1.049 176.594 177.584 0.098 0.000 1.172 172 A CA -0.692 51.415 52.037 0.116 0.000 0.733 172 A CB 1.610 20.684 19.000 0.122 0.000 1.320 172 A HN 0.723 nan 8.150 nan 0.000 0.419 173 E N 0.265 120.508 120.200 0.072 0.000 2.293 173 E HA 0.479 4.829 4.350 -0.000 0.000 0.270 173 E C -1.381 175.264 176.600 0.074 0.000 0.879 173 E CA -0.673 55.770 56.400 0.072 0.000 0.756 173 E CB 1.540 31.271 29.700 0.052 0.000 1.208 173 E HN 0.739 nan 8.360 nan 0.000 0.428 174 D N 1.531 121.979 120.400 0.079 0.000 2.478 174 D HA 0.057 4.697 4.640 -0.000 0.000 0.263 174 D C 1.005 177.337 176.300 0.054 0.000 1.153 174 D CA -0.097 53.945 54.000 0.070 0.000 1.038 174 D CB 0.887 41.742 40.800 0.092 0.000 1.120 174 D HN 0.356 nan 8.370 nan 0.000 0.564 175 S N -1.155 114.567 115.700 0.036 0.000 2.469 175 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 175 S C 1.038 175.654 174.600 0.027 0.000 0.998 175 S CA 0.837 59.049 58.200 0.020 0.000 0.957 175 S CB -0.637 62.561 63.200 -0.003 0.000 0.764 175 S HN 0.587 nan 8.310 nan 0.000 0.514 176 E N 0.490 120.712 120.200 0.036 0.000 2.479 176 E HA 0.278 4.628 4.350 -0.000 0.000 0.193 176 E C 1.249 177.870 176.600 0.036 0.000 1.049 176 E CA 0.192 56.612 56.400 0.034 0.000 0.870 176 E CB -0.009 29.713 29.700 0.036 0.000 0.944 176 E HN 0.716 nan 8.360 nan 0.000 0.492 177 G N 2.139 110.964 108.800 0.042 0.000 2.176 177 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.253 177 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.253 177 G C 0.103 175.031 174.900 0.046 0.000 0.979 177 G CA 0.066 45.191 45.100 0.042 0.000 0.641 177 G HN 0.164 nan 8.290 nan 0.000 0.530 178 K N 0.555 120.988 120.400 0.055 0.000 2.270 178 K HA 0.602 4.922 4.320 -0.000 0.000 0.276 178 K C 0.758 177.404 176.600 0.077 0.000 1.023 178 K CA -0.026 56.299 56.287 0.062 0.000 0.955 178 K CB 0.672 33.212 32.500 0.068 0.000 0.975 178 K HN 0.344 nan 8.250 nan 0.000 0.471 179 R N 0.513 121.058 120.500 0.075 0.000 2.778 179 R HA 0.716 5.056 4.340 -0.000 0.000 0.277 179 R C -0.272 176.093 176.300 0.108 0.000 0.977 179 R CA -0.898 55.255 56.100 0.088 0.000 0.950 179 R CB 2.106 32.446 30.300 0.068 0.000 1.165 179 R HN 0.809 nan 8.270 nan 0.000 0.474 180 G N 0.939 109.822 108.800 0.139 0.000 2.349 180 G HA2 0.255 4.215 3.960 -0.000 0.000 0.294 180 G HA3 0.255 4.215 3.960 -0.000 0.000 0.294 180 G C -1.423 173.608 174.900 0.219 0.000 1.380 180 G CA -0.920 44.279 45.100 0.166 0.000 0.811 180 G HN 0.159 nan 8.290 nan 0.000 0.519 181 M N 0.719 120.473 119.600 0.256 0.000 2.249 181 M HA 0.561 5.041 4.480 -0.000 0.000 0.351 181 M C 0.199 176.775 176.300 0.460 0.000 1.180 181 M CA -0.544 54.964 55.300 0.347 0.000 1.127 181 M CB 0.550 33.337 32.600 0.311 0.000 1.546 181 M HN 0.628 nan 8.290 nan 0.000 0.461 182 I N 1.034 121.833 120.570 0.382 0.000 2.647 182 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 182 I C -2.714 173.186 176.117 -0.361 0.000 1.078 182 I CA -2.224 59.151 61.300 0.124 0.000 1.048 182 I CB 2.706 40.830 38.000 0.206 0.000 1.239 182 I HN 0.372 nan 8.210 nan 0.000 0.421 183 P HA 0.116 nan 4.420 nan 0.000 0.282 183 P C 0.884 177.742 177.300 -0.736 0.000 1.274 183 P CA -0.199 62.069 63.100 -1.387 0.000 0.770 183 P CB 1.988 32.700 31.700 -1.646 0.000 0.867 184 V N 5.821 125.248 119.914 -0.812 0.000 2.380 184 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 184 V C -0.490 175.374 176.094 -0.384 0.000 1.063 184 V CA 2.352 64.208 62.300 -0.740 0.000 1.055 184 V CB -2.280 28.930 31.823 -1.022 0.000 0.657 184 V HN 0.545 nan 8.190 nan 0.000 0.455 185 P HA -0.126 nan 4.420 nan 0.000 0.225 185 P C 0.984 178.278 177.300 -0.009 0.000 1.148 185 P CA 1.195 64.222 63.100 -0.121 0.000 0.779 185 P CB -0.093 31.539 31.700 -0.114 0.000 0.780 186 Y N -1.206 119.029 120.300 -0.109 0.000 2.490 186 Y HA 0.106 4.656 4.550 -0.000 0.000 0.281 186 Y C 1.287 177.276 175.900 0.148 0.000 1.174 186 Y CA -0.320 57.873 58.100 0.155 0.000 1.295 186 Y CB -0.261 38.306 38.460 0.178 0.000 1.062 186 Y HN -0.164 nan 8.280 nan 0.000 0.522 187 V N -1.901 118.064 119.914 0.084 0.000 3.001 187 V HA 0.700 4.820 4.120 -0.000 0.000 0.314 187 V C -0.745 175.337 176.094 -0.021 0.000 1.099 187 V CA -1.275 61.019 62.300 -0.011 0.000 0.989 187 V CB 2.303 34.061 31.823 -0.108 0.000 1.040 187 V HN 0.162 nan 8.190 nan 0.000 0.434 188 E N 1.248 121.449 120.200 0.002 0.000 2.312 188 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 188 E C -1.105 175.542 176.600 0.077 0.000 0.894 188 E CA -1.157 55.258 56.400 0.025 0.000 0.773 188 E CB 2.365 32.072 29.700 0.012 0.000 1.241 188 E HN 0.666 nan 8.360 nan 0.000 0.432 189 K N 1.345 121.802 120.400 0.095 0.000 2.414 189 K HA 0.050 4.370 4.320 -0.000 0.000 0.272 189 K C -0.856 175.844 176.600 0.166 0.000 0.993 189 K CA 0.108 56.479 56.287 0.141 0.000 0.964 189 K CB 0.298 32.865 32.500 0.111 0.000 0.925 189 K HN 0.456 nan 8.250 nan 0.000 0.487 190 Y N 0.000 120.347 120.300 0.078 0.000 2.660 190 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 190 Y CA 0.000 58.140 58.100 0.066 0.000 1.940 190 Y CB 0.000 38.510 38.460 0.083 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758