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 2xb2_1_T DATA FIRST_RESID 169 DATA SEQUENCE HLDDDEDRKN PAYIPRKGLF FEHDLRXXXX XXXXXXXXXX XXXXXXXGRW DATA SEQUENCE EHDKFREDEQ APKSRQELIA LYGYDIRSAH 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 169 H HA 0.000 nan 4.556 nan 0.000 0.296 169 H C 0.000 175.336 175.328 0.014 0.000 0.993 169 H CA 0.000 56.054 56.048 0.010 0.000 1.023 169 H CB 0.000 29.767 29.762 0.008 0.000 1.292 170 L N 3.772 124.776 121.223 -0.364 0.000 2.295 170 L HA 0.405 4.747 4.340 0.003 0.000 0.285 170 L C 0.336 176.933 176.870 -0.456 0.000 1.035 170 L CA -0.892 53.763 54.840 -0.307 0.000 0.806 170 L CB 1.297 43.292 42.059 -0.108 0.000 1.214 170 L HN 0.606 nan 8.230 nan 0.000 0.426 171 D N 0.853 121.064 120.400 -0.315 0.000 2.348 171 D HA 0.035 4.677 4.640 0.003 0.000 0.249 171 D C 0.748 177.003 176.300 -0.075 0.000 1.110 171 D CA -0.302 53.578 54.000 -0.199 0.000 0.967 171 D CB 1.167 41.901 40.800 -0.110 0.000 1.139 171 D HN 0.459 nan 8.370 nan 0.000 0.466 172 D N -0.124 120.262 120.400 -0.022 0.000 2.220 172 D HA -0.196 4.446 4.640 0.003 0.000 0.198 172 D C 1.032 177.354 176.300 0.037 0.000 1.001 172 D CA 1.194 55.205 54.000 0.019 0.000 0.875 172 D CB -0.098 40.717 40.800 0.025 0.000 0.921 172 D HN 0.611 nan 8.370 nan 0.000 0.454 173 D N -0.212 120.186 120.400 -0.002 0.000 2.340 173 D HA -0.063 4.579 4.640 0.003 0.000 0.220 173 D C 0.588 176.836 176.300 -0.086 0.000 1.039 173 D CA 0.294 54.267 54.000 -0.046 0.000 0.866 173 D CB -0.055 40.704 40.800 -0.070 0.000 0.913 173 D HN 0.310 nan 8.370 nan 0.000 0.523 174 E N 0.100 120.315 120.200 0.026 0.000 2.641 174 E HA 0.052 4.404 4.350 0.003 0.000 0.224 174 E C -0.562 176.184 176.600 0.244 0.000 0.951 174 E CA -0.295 56.155 56.400 0.084 0.000 1.102 174 E CB 0.682 30.379 29.700 -0.004 0.000 1.091 174 E HN 0.006 nan 8.360 nan 0.000 0.507 175 D N 1.019 121.571 120.400 0.253 0.000 2.443 175 D HA 0.138 4.780 4.640 0.003 0.000 0.221 175 D C 0.898 177.260 176.300 0.104 0.000 1.097 175 D CA -0.253 53.833 54.000 0.143 0.000 0.865 175 D CB 0.596 41.434 40.800 0.063 0.000 1.034 175 D HN -0.125 nan 8.370 nan 0.000 0.511 176 R N 2.423 122.815 120.500 -0.180 0.000 2.133 176 R HA -0.152 4.190 4.340 0.003 0.000 0.247 176 R C 1.054 177.187 176.300 -0.277 0.000 1.151 176 R CA 1.207 56.934 56.100 -0.620 0.000 0.971 176 R CB 0.013 29.989 30.300 -0.540 0.000 0.866 176 R HN 0.399 nan 8.270 nan 0.000 0.447 177 K N 0.635 120.961 120.400 -0.124 0.000 2.546 177 K HA 0.035 4.357 4.320 0.003 0.000 0.198 177 K C 0.190 176.781 176.600 -0.014 0.000 1.028 177 K CA -0.058 56.191 56.287 -0.063 0.000 1.150 177 K CB -0.070 32.404 32.500 -0.043 0.000 0.876 177 K HN 0.050 nan 8.250 nan 0.000 0.508 178 N N 1.249 119.960 118.700 0.018 0.000 2.372 178 N HA 0.122 4.863 4.740 0.003 0.000 0.285 178 N C -1.907 173.656 175.510 0.088 0.000 1.008 178 N CA -2.201 50.883 53.050 0.056 0.000 0.880 178 N CB 1.731 40.265 38.487 0.078 0.000 1.239 178 N HN -0.182 nan 8.380 nan 0.000 0.484 179 P HA -0.128 nan 4.420 nan 0.000 0.218 179 P C 0.703 178.055 177.300 0.088 0.000 1.148 179 P CA 0.961 64.101 63.100 0.067 0.000 0.822 179 P CB 0.226 31.951 31.700 0.041 0.000 0.784 180 A N -1.385 121.484 122.820 0.081 0.000 2.239 180 A HA -0.103 4.219 4.320 0.003 0.000 0.209 180 A C 0.966 178.600 177.584 0.083 0.000 1.171 180 A CA -0.209 51.867 52.037 0.065 0.000 0.768 180 A CB -1.605 17.422 19.000 0.045 0.000 0.790 180 A HN 0.213 nan 8.150 nan 0.000 0.478 181 Y N 0.363 120.668 120.300 0.009 0.000 2.712 181 Y HA 0.240 4.792 4.550 0.003 0.000 0.333 181 Y C -0.001 175.915 175.900 0.026 0.000 1.225 181 Y CA 0.301 58.408 58.100 0.013 0.000 1.499 181 Y CB 0.182 38.649 38.460 0.012 0.000 1.288 181 Y HN 0.187 nan 8.280 nan 0.000 0.575 182 I N 9.237 129.353 120.570 -0.757 0.000 2.460 182 I HA 0.249 4.421 4.170 0.003 0.000 0.277 182 I C -2.366 173.351 176.117 -0.667 0.000 1.057 182 I CA -2.104 58.900 61.300 -0.494 0.000 1.179 182 I CB 0.879 38.739 38.000 -0.233 0.000 1.329 182 I HN 0.514 nan 8.210 nan 0.000 0.478 183 P HA 0.043 nan 4.420 nan 0.000 0.258 183 P C 0.026 177.510 177.300 0.307 0.000 1.172 183 P CA 0.434 63.618 63.100 0.139 0.000 0.762 183 P CB 0.387 32.312 31.700 0.376 0.000 0.764 184 R N 1.824 122.402 120.500 0.130 0.000 2.538 184 R HA 0.148 4.490 4.340 0.003 0.000 0.372 184 R C -0.082 175.943 176.300 -0.459 0.000 0.950 184 R CA -0.228 55.797 56.100 -0.127 0.000 1.168 184 R CB 0.640 30.706 30.300 -0.391 0.000 1.542 184 R HN 0.336 nan 8.270 nan 0.000 0.536 185 K N 1.380 121.636 120.400 -0.240 0.000 2.347 185 K HA 0.557 4.879 4.320 0.003 0.000 0.262 185 K C -0.327 176.024 176.600 -0.415 0.000 1.052 185 K CA -0.339 55.778 56.287 -0.284 0.000 0.946 185 K CB 1.822 34.267 32.500 -0.091 0.000 1.220 185 K HN 0.213 nan 8.250 nan 0.000 0.450 186 G N 1.081 109.534 108.800 -0.578 0.000 2.329 186 G HA2 -0.055 3.907 3.960 0.003 0.000 0.308 186 G HA3 -0.055 3.907 3.960 0.003 0.000 0.308 186 G C 0.159 174.734 174.900 -0.541 0.000 1.587 186 G CA -1.058 43.708 45.100 -0.556 0.000 0.978 186 G HN 0.489 nan 8.290 nan 0.000 0.685 187 L N 0.531 121.629 121.223 -0.208 0.000 2.197 187 L HA -0.143 4.199 4.340 0.003 0.000 0.215 187 L C 2.814 179.678 176.870 -0.009 0.000 1.095 187 L CA 2.405 57.202 54.840 -0.072 0.000 0.764 187 L CB -0.490 41.574 42.059 0.008 0.000 0.897 187 L HN 0.698 nan 8.230 nan 0.000 0.436 188 F N -2.460 117.544 119.950 0.091 0.000 2.583 188 F HA -0.125 4.404 4.527 0.003 0.000 0.297 188 F C 0.996 176.857 175.800 0.103 0.000 1.131 188 F CA -0.144 57.902 58.000 0.078 0.000 1.467 188 F CB -0.659 38.388 39.000 0.078 0.000 1.097 188 F HN -0.118 nan 8.300 nan 0.000 0.586 189 F N 2.879 122.752 119.950 -0.128 0.000 2.329 189 F HA 0.331 4.859 4.527 0.003 0.000 0.362 189 F C 0.587 176.341 175.800 -0.075 0.000 1.113 189 F CA -1.029 56.950 58.000 -0.034 0.000 1.212 189 F CB -0.019 38.881 39.000 -0.167 0.000 1.509 189 F HN -0.015 nan 8.300 nan 0.000 0.546 190 E N 3.019 123.072 120.200 -0.245 0.000 2.365 190 E HA -0.006 4.346 4.350 0.003 0.000 0.188 190 E C 0.083 176.465 176.600 -0.362 0.000 1.102 190 E CA 0.005 56.259 56.400 -0.242 0.000 0.927 190 E CB -0.128 29.439 29.700 -0.222 0.000 1.073 190 E HN 0.534 nan 8.360 nan 0.000 0.467 191 H N 0.410 119.285 119.070 -0.325 0.000 2.499 191 H HA 0.160 4.718 4.556 0.003 0.000 0.352 191 H C -0.324 175.006 175.328 0.002 0.000 1.237 191 H CA -0.355 55.550 56.048 -0.239 0.000 1.343 191 H CB 1.083 30.558 29.762 -0.477 0.000 1.578 191 H HN 0.017 nan 8.280 nan 0.000 0.577 192 D N 1.394 121.898 120.400 0.174 0.000 2.280 192 D HA 0.238 4.880 4.640 0.003 0.000 0.236 192 D C -0.727 175.657 176.300 0.140 0.000 1.082 192 D CA -0.440 53.638 54.000 0.129 0.000 0.834 192 D CB 0.413 41.258 40.800 0.075 0.000 1.100 192 D HN 0.264 nan 8.370 nan 0.000 0.486 193 L N 4.490 125.795 121.223 0.137 0.000 2.313 193 L HA 0.609 4.951 4.340 0.003 0.000 0.283 193 L C 0.731 177.635 176.870 0.057 0.000 1.013 193 L CA -0.719 54.184 54.840 0.105 0.000 0.816 193 L CB 1.520 43.644 42.059 0.108 0.000 1.236 193 L HN 0.256 nan 8.230 nan 0.000 0.419 217 R N 1.093 121.657 120.500 0.106 0.000 2.297 217 R HA 0.525 4.867 4.340 0.003 0.000 0.308 217 R C -0.173 176.261 176.300 0.224 0.000 1.029 217 R CA -0.668 55.514 56.100 0.137 0.000 0.929 217 R CB 0.564 30.909 30.300 0.074 0.000 1.046 217 R HN 0.515 nan 8.270 nan 0.000 0.461 218 W N 2.696 123.967 121.300 -0.049 0.000 2.274 218 W HA 0.061 4.723 4.660 0.003 0.000 0.345 218 W C 0.084 176.537 176.519 -0.110 0.000 1.265 218 W CA 0.347 57.642 57.345 -0.083 0.000 1.293 218 W CB 0.214 29.611 29.460 -0.105 0.000 1.175 218 W HN 0.550 nan 8.180 nan 0.000 0.577 219 E N 0.317 120.528 120.200 0.018 0.000 2.392 219 E HA 0.098 4.450 4.350 0.003 0.000 0.279 219 E C -0.777 175.736 176.600 -0.145 0.000 0.964 219 E CA -0.889 55.484 56.400 -0.044 0.000 0.777 219 E CB 1.495 31.215 29.700 0.033 0.000 1.249 219 E HN 0.309 nan 8.360 nan 0.000 0.449 220 H N 2.292 121.392 119.070 0.051 0.000 2.768 220 H HA 0.043 4.601 4.556 0.004 0.000 0.219 220 H C -0.235 175.143 175.328 0.084 0.000 1.898 220 H CA 0.014 56.093 56.048 0.052 0.000 1.313 220 H CB -0.071 29.701 29.762 0.017 0.000 1.701 220 H HN 0.452 nan 8.280 nan 0.000 0.534 221 D N 0.942 121.411 120.400 0.114 0.000 2.104 221 D HA -0.139 4.503 4.640 0.003 0.000 0.194 221 D C 1.431 177.796 176.300 0.109 0.000 0.994 221 D CA 1.196 55.250 54.000 0.091 0.000 0.830 221 D CB 0.285 41.103 40.800 0.031 0.000 0.959 221 D HN 0.310 nan 8.370 nan 0.000 0.452 222 K N 0.088 120.556 120.400 0.114 0.000 2.504 222 K HA 0.063 4.385 4.320 0.003 0.000 0.199 222 K C -0.007 176.687 176.600 0.156 0.000 1.028 222 K CA -0.374 55.973 56.287 0.099 0.000 1.164 222 K CB -0.336 32.202 32.500 0.064 0.000 0.877 222 K HN 0.142 nan 8.250 nan 0.000 0.508 223 F N 1.776 121.755 119.950 0.050 0.000 2.405 223 F HA 0.239 4.767 4.527 0.002 0.000 0.355 223 F C -0.163 175.647 175.800 0.016 0.000 1.121 223 F CA -0.777 57.244 58.000 0.036 0.000 1.112 223 F CB 0.648 39.671 39.000 0.039 0.000 1.126 223 F HN -0.208 nan 8.300 nan 0.000 0.481 224 R N 5.284 125.347 120.500 -0.729 0.000 2.412 224 R HA 0.097 4.438 4.340 0.003 0.000 0.304 224 R C 0.892 176.739 176.300 -0.756 0.000 1.066 224 R CA -0.489 55.277 56.100 -0.555 0.000 0.923 224 R CB 1.400 31.543 30.300 -0.262 0.000 1.156 224 R HN 0.790 nan 8.270 nan 0.000 0.513 225 E N 2.471 122.257 120.200 -0.691 0.000 2.136 225 E HA -0.306 4.046 4.350 0.003 0.000 0.208 225 E C 0.613 177.073 176.600 -0.232 0.000 1.035 225 E CA 2.403 58.574 56.400 -0.381 0.000 0.838 225 E CB 0.214 29.865 29.700 -0.080 0.000 0.748 225 E HN 0.551 nan 8.360 nan 0.000 0.459 226 D N 0.296 120.588 120.400 -0.179 0.000 2.078 226 D HA -0.192 4.450 4.640 0.003 0.000 0.193 226 D C 1.442 177.675 176.300 -0.111 0.000 0.990 226 D CA 1.718 55.651 54.000 -0.112 0.000 0.827 226 D CB -0.582 40.167 40.800 -0.086 0.000 0.975 226 D HN 0.660 nan 8.370 nan 0.000 0.451 227 E N 0.340 120.458 120.200 -0.137 0.000 2.463 227 E HA -0.040 4.312 4.350 0.003 0.000 0.191 227 E C 1.024 177.555 176.600 -0.116 0.000 1.083 227 E CA 0.201 56.536 56.400 -0.107 0.000 0.872 227 E CB 0.119 29.762 29.700 -0.095 0.000 0.966 227 E HN 0.031 nan 8.360 nan 0.000 0.491 228 Q N 0.686 120.392 119.800 -0.156 0.000 2.194 228 Q HA 0.317 4.659 4.340 0.003 0.000 0.214 228 Q C -0.231 175.749 176.000 -0.033 0.000 0.838 228 Q CA -0.160 55.575 55.803 -0.113 0.000 0.972 228 Q CB 1.023 29.620 28.738 -0.235 0.000 1.131 228 Q HN 0.370 nan 8.270 nan 0.000 0.498 229 A N 0.517 123.316 122.820 -0.035 0.000 2.252 229 A HA 0.696 5.017 4.320 0.003 0.000 0.305 229 A C -1.883 175.701 177.584 0.000 0.000 1.097 229 A CA -1.101 50.932 52.037 -0.007 0.000 0.849 229 A CB -0.382 18.611 19.000 -0.013 0.000 1.142 229 A HN 0.181 nan 8.150 nan 0.000 0.499 230 P HA 0.124 nan 4.420 nan 0.000 0.273 230 P C -0.605 176.699 177.300 0.007 0.000 1.252 230 P CA 0.012 63.118 63.100 0.009 0.000 0.809 230 P CB 0.297 32.002 31.700 0.009 0.000 1.017 231 K N 0.360 120.766 120.400 0.011 0.000 2.183 231 K HA 0.283 4.605 4.320 0.003 0.000 0.274 231 K C 0.237 176.846 176.600 0.014 0.000 1.009 231 K CA -0.360 55.935 56.287 0.014 0.000 0.888 231 K CB 1.039 33.555 32.500 0.027 0.000 1.078 231 K HN 0.368 nan 8.250 nan 0.000 0.459 232 S N 2.033 117.740 115.700 0.011 0.000 2.561 232 S HA -0.086 4.386 4.470 0.003 0.000 0.294 232 S C 1.479 176.090 174.600 0.018 0.000 1.294 232 S CA 0.094 58.301 58.200 0.012 0.000 1.055 232 S CB 0.499 63.704 63.200 0.009 0.000 0.819 232 S HN 0.725 nan 8.310 nan 0.000 0.503 233 R N 2.997 123.509 120.500 0.019 0.000 2.119 233 R HA -0.199 4.143 4.340 0.003 0.000 0.246 233 R C 2.147 178.466 176.300 0.031 0.000 1.146 233 R CA 2.482 58.597 56.100 0.025 0.000 0.962 233 R CB -0.432 29.884 30.300 0.026 0.000 0.863 233 R HN 0.853 nan 8.270 nan 0.000 0.442 234 Q N -0.025 119.790 119.800 0.026 0.000 2.096 234 Q HA -0.190 4.152 4.340 0.003 0.000 0.204 234 Q C 2.002 178.018 176.000 0.025 0.000 0.982 234 Q CA 1.772 57.590 55.803 0.025 0.000 0.850 234 Q CB -0.107 28.642 28.738 0.017 0.000 0.901 234 Q HN 0.531 nan 8.270 nan 0.000 0.422 235 E N 0.521 120.735 120.200 0.023 0.000 2.118 235 E HA -0.187 4.165 4.350 0.003 0.000 0.195 235 E C 1.973 178.599 176.600 0.043 0.000 0.992 235 E CA 0.936 57.349 56.400 0.022 0.000 0.804 235 E CB -0.047 29.666 29.700 0.021 0.000 0.741 235 E HN 0.373 nan 8.360 nan 0.000 0.458 236 L N 0.223 121.489 121.223 0.072 0.000 2.162 236 L HA -0.040 4.302 4.340 0.003 0.000 0.205 236 L C 2.307 179.254 176.870 0.128 0.000 1.086 236 L CA 0.459 55.389 54.840 0.151 0.000 0.778 236 L CB -0.200 41.909 42.059 0.083 0.000 0.928 236 L HN 0.103 nan 8.230 nan 0.000 0.446 237 I N 0.218 120.829 120.570 0.068 0.000 2.850 237 I HA -0.236 3.936 4.170 0.003 0.000 0.266 237 I C 2.477 178.621 176.117 0.046 0.000 1.257 237 I CA 0.852 62.192 61.300 0.067 0.000 1.465 237 I CB -0.361 37.681 38.000 0.070 0.000 1.091 237 I HN 0.222 nan 8.210 nan 0.000 0.467 238 A N 0.806 123.637 122.820 0.019 0.000 1.887 238 A HA 0.088 4.410 4.320 0.003 0.000 0.210 238 A C 2.180 179.712 177.584 -0.086 0.000 1.221 238 A CA 0.301 52.326 52.037 -0.019 0.000 0.635 238 A CB -0.499 18.487 19.000 -0.022 0.000 0.881 238 A HN 0.258 nan 8.150 nan 0.000 0.456 239 L N -1.839 119.294 121.223 -0.150 0.000 2.042 239 L HA -0.197 4.145 4.340 0.003 0.000 0.210 239 L C 2.012 178.479 176.870 -0.671 0.000 1.076 239 L CA 1.579 56.156 54.840 -0.439 0.000 0.749 239 L CB -0.488 41.209 42.059 -0.602 0.000 0.893 239 L HN 0.602 nan 8.230 nan 0.000 0.432 240 Y N -2.012 118.198 120.300 -0.149 0.000 2.453 240 Y HA 0.356 4.908 4.550 0.004 0.000 0.247 240 Y C 1.718 177.502 175.900 -0.194 0.000 1.124 240 Y CA 0.308 58.272 58.100 -0.228 0.000 1.243 240 Y CB 0.780 38.975 38.460 -0.442 0.000 1.213 240 Y HN 0.154 nan 8.280 nan 0.000 0.523 241 G N 0.334 109.151 108.800 0.029 0.000 2.217 241 G HA2 -0.304 3.658 3.960 0.003 0.000 0.246 241 G HA3 -0.304 3.658 3.960 0.003 0.000 0.246 241 G C -0.242 174.795 174.900 0.230 0.000 0.990 241 G CA 0.294 45.470 45.100 0.126 0.000 0.627 241 G HN 0.536 nan 8.290 nan 0.000 0.522 242 Y N -0.624 119.746 120.300 0.117 0.000 2.620 242 Y HA 0.546 5.097 4.550 0.002 0.000 0.331 242 Y C -0.915 175.023 175.900 0.065 0.000 1.173 242 Y CA -1.674 56.470 58.100 0.073 0.000 1.076 242 Y CB 0.202 38.693 38.460 0.052 0.000 1.336 242 Y HN 0.166 nan 8.280 nan 0.000 0.459 243 D N 2.096 122.578 120.400 0.138 0.000 2.390 243 D HA 0.164 4.806 4.640 0.003 0.000 0.249 243 D C 0.393 176.719 176.300 0.044 0.000 1.144 243 D CA -0.232 53.776 54.000 0.013 0.000 0.880 243 D CB 1.430 42.255 40.800 0.042 0.000 1.182 243 D HN 0.587 nan 8.370 nan 0.000 0.451 244 I N 1.354 121.821 120.570 -0.173 0.000 2.876 244 I HA -0.099 4.073 4.170 0.003 0.000 0.264 244 I C 2.469 178.559 176.117 -0.044 0.000 1.204 244 I CA 0.365 61.597 61.300 -0.113 0.000 1.485 244 I CB -0.483 37.306 38.000 -0.352 0.000 1.103 244 I HN 0.464 nan 8.210 nan 0.000 0.446 245 R N 1.069 121.534 120.500 -0.058 0.000 2.120 245 R HA -0.026 4.316 4.340 0.003 0.000 0.234 245 R C 1.093 177.394 176.300 0.001 0.000 1.123 245 R CA 1.575 57.656 56.100 -0.032 0.000 0.975 245 R CB -0.816 29.466 30.300 -0.029 0.000 0.866 245 R HN 0.437 nan 8.270 nan 0.000 0.446 246 S N -0.265 115.453 115.700 0.029 0.000 2.499 246 S HA 0.640 5.112 4.470 0.003 0.000 0.238 246 S C -0.246 174.397 174.600 0.071 0.000 1.205 246 S CA -0.589 57.637 58.200 0.042 0.000 1.203 246 S CB 1.196 64.420 63.200 0.040 0.000 0.954 246 S HN 0.434 nan 8.310 nan 0.000 0.484 247 A N 1.854 124.723 122.820 0.081 0.000 2.343 247 A HA 0.616 4.938 4.320 0.003 0.000 0.316 247 A C 0.116 177.750 177.584 0.083 0.000 1.104 247 A CA -0.645 51.455 52.037 0.106 0.000 0.768 247 A CB 0.583 19.702 19.000 0.197 0.000 1.213 247 A HN 0.668 nan 8.150 nan 0.000 0.456 248 H N 0.000 119.068 119.070 -0.004 0.000 2.539 248 H HA 0.000 4.557 4.556 0.001 0.000 0.296 248 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 248 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496