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 1b6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL TLLEKLNELD PDEQADICES LHDHADELYR DATA SEQUENCE SCLARF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N 0.201 114.759 114.554 0.006 0.000 2.828 2 T HA 0.379 4.731 4.350 0.004 0.000 0.290 2 T C 0.876 175.579 174.700 0.005 0.000 1.019 2 T CA 0.020 62.123 62.100 0.005 0.000 1.031 2 T CB 1.477 70.348 68.868 0.005 0.000 1.001 2 T HN 0.808 nan 8.240 nan 0.000 0.531 3 K N 0.416 120.818 120.400 0.003 0.000 2.032 3 K HA -0.192 4.130 4.320 0.004 0.000 0.209 3 K C 2.446 179.047 176.600 0.002 0.000 1.048 3 K CA 1.867 58.156 56.287 0.003 0.000 0.927 3 K CB -0.470 32.031 32.500 0.001 0.000 0.712 3 K HN 0.773 nan 8.250 nan 0.000 0.441 4 Q N 0.228 120.029 119.800 0.002 0.000 2.181 4 Q HA -0.216 4.127 4.340 0.004 0.000 0.205 4 Q C 1.737 177.740 176.000 0.005 0.000 0.980 4 Q CA 1.868 57.672 55.803 0.002 0.000 0.862 4 Q CB 0.007 28.746 28.738 0.002 0.000 0.905 4 Q HN 0.494 nan 8.270 nan 0.000 0.429 5 E N -0.112 120.092 120.200 0.007 0.000 2.150 5 E HA -0.153 4.200 4.350 0.004 0.000 0.193 5 E C 1.833 178.439 176.600 0.010 0.000 0.985 5 E CA 0.828 57.233 56.400 0.009 0.000 0.814 5 E CB 0.178 29.883 29.700 0.010 0.000 0.752 5 E HN 0.204 nan 8.360 nan 0.000 0.466 6 K N -0.294 120.111 120.400 0.009 0.000 2.155 6 K HA -0.059 4.263 4.320 0.004 0.000 0.203 6 K C 2.062 178.669 176.600 0.011 0.000 1.052 6 K CA 1.276 57.569 56.287 0.011 0.000 0.948 6 K CB 0.136 32.642 32.500 0.009 0.000 0.728 6 K HN 0.041 nan 8.250 nan 0.000 0.448 7 T N 0.718 115.275 114.554 0.005 0.000 2.777 7 T HA -0.114 4.238 4.350 0.004 0.000 0.266 7 T C 1.891 176.591 174.700 0.001 0.000 1.040 7 T CA 1.286 63.385 62.100 -0.001 0.000 1.141 7 T CB -0.175 68.688 68.868 -0.008 0.000 0.868 7 T HN 0.284 nan 8.240 nan 0.000 0.444 8 A N 1.017 123.840 122.820 0.005 0.000 1.902 8 A HA -0.040 4.282 4.320 0.004 0.000 0.217 8 A C 2.587 180.182 177.584 0.019 0.000 1.181 8 A CA 1.222 53.265 52.037 0.009 0.000 0.623 8 A CB -1.126 17.881 19.000 0.013 0.000 0.818 8 A HN 0.368 nan 8.150 nan 0.000 0.443 9 L N 0.305 121.540 121.223 0.020 0.000 2.083 9 L HA -0.148 4.194 4.340 0.004 0.000 0.209 9 L C 2.517 179.411 176.870 0.039 0.000 1.083 9 L CA 1.997 56.853 54.840 0.027 0.000 0.752 9 L CB -1.862 40.211 42.059 0.023 0.000 0.899 9 L HN 0.634 nan 8.230 nan 0.000 0.433 10 N N -0.916 117.806 118.700 0.038 0.000 2.166 10 N HA -0.180 4.562 4.740 0.004 0.000 0.186 10 N C 1.766 177.328 175.510 0.087 0.000 1.019 10 N CA 1.673 54.758 53.050 0.058 0.000 0.856 10 N CB -0.392 38.121 38.487 0.044 0.000 0.993 10 N HN 0.478 nan 8.380 nan 0.000 0.426 11 M N 0.385 120.012 119.600 0.045 0.000 2.117 11 M HA -0.109 4.374 4.480 0.004 0.000 0.262 11 M C 1.844 178.207 176.300 0.105 0.000 1.065 11 M CA 1.503 56.824 55.300 0.035 0.000 1.114 11 M CB 0.012 32.603 32.600 -0.015 0.000 1.361 11 M HN 0.160 nan 8.290 nan 0.000 0.408 12 A N 0.595 123.462 122.820 0.078 0.000 1.902 12 A HA -0.168 4.155 4.320 0.004 0.000 0.217 12 A C 2.072 179.713 177.584 0.094 0.000 1.181 12 A CA 1.715 53.797 52.037 0.076 0.000 0.623 12 A CB -0.645 18.383 19.000 0.048 0.000 0.818 12 A HN 0.589 nan 8.150 nan 0.000 0.443 13 R N -1.965 118.591 120.500 0.094 0.000 2.096 13 R HA -0.110 4.233 4.340 0.004 0.000 0.235 13 R C 1.993 178.359 176.300 0.110 0.000 1.127 13 R CA 1.530 57.679 56.100 0.081 0.000 0.968 13 R CB -0.517 29.825 30.300 0.070 0.000 0.861 13 R HN 0.583 nan 8.270 nan 0.000 0.440 14 F N 1.345 121.298 119.950 0.005 0.000 2.102 14 F HA -0.177 4.351 4.527 0.001 0.000 0.298 14 F C 1.934 177.737 175.800 0.006 0.000 1.105 14 F CA 1.256 59.258 58.000 0.005 0.000 1.239 14 F CB -0.119 38.883 39.000 0.004 0.000 0.991 14 F HN -0.171 nan 8.300 nan 0.000 0.474 15 I N 0.342 121.096 120.570 0.307 0.000 2.286 15 I HA -0.234 3.938 4.170 0.004 0.000 0.248 15 I C 2.823 178.974 176.117 0.056 0.000 1.115 15 I CA 1.353 62.765 61.300 0.188 0.000 1.392 15 I CB -1.069 37.023 38.000 0.153 0.000 1.065 15 I HN 0.069 nan 8.210 nan 0.000 0.418 16 R N -0.447 120.077 120.500 0.039 0.000 2.073 16 R HA -0.122 4.220 4.340 0.004 0.000 0.234 16 R C 2.551 178.829 176.300 -0.036 0.000 1.134 16 R CA 1.886 57.990 56.100 0.005 0.000 0.952 16 R CB -1.305 29.001 30.300 0.010 0.000 0.850 16 R HN 0.562 nan 8.270 nan 0.000 0.433 17 S N -0.167 115.486 115.700 -0.078 0.000 2.356 17 S HA -0.179 4.293 4.470 0.004 0.000 0.223 17 S C 2.220 176.719 174.600 -0.167 0.000 1.032 17 S CA 1.769 59.890 58.200 -0.133 0.000 1.005 17 S CB -0.387 62.698 63.200 -0.192 0.000 0.867 17 S HN 0.710 nan 8.310 nan 0.000 0.449 18 Q N -0.251 119.408 119.800 -0.235 0.000 2.124 18 Q HA -0.100 4.242 4.340 0.004 0.000 0.202 18 Q C 2.273 178.227 176.000 -0.077 0.000 0.977 18 Q CA 1.845 57.533 55.803 -0.192 0.000 0.850 18 Q CB -0.582 28.049 28.738 -0.178 0.000 0.901 18 Q HN 0.572 nan 8.270 nan 0.000 0.429 19 T N 1.565 116.094 114.554 -0.042 0.000 2.746 19 T HA -0.105 4.247 4.350 0.004 0.000 0.267 19 T C 1.924 176.612 174.700 -0.020 0.000 1.039 19 T CA 0.819 62.912 62.100 -0.012 0.000 1.142 19 T CB -0.158 68.712 68.868 0.004 0.000 0.866 19 T HN 0.189 nan 8.240 nan 0.000 0.444 20 L N 0.575 121.778 121.223 -0.032 0.000 2.141 20 L HA -0.096 4.246 4.340 0.004 0.000 0.209 20 L C 2.868 179.719 176.870 -0.032 0.000 1.094 20 L CA 1.077 55.900 54.840 -0.029 0.000 0.763 20 L CB -0.842 41.197 42.059 -0.033 0.000 0.908 20 L HN 0.270 nan 8.230 nan 0.000 0.437 21 T N -0.031 114.495 114.554 -0.047 0.000 2.821 21 T HA -0.113 4.240 4.350 0.004 0.000 0.267 21 T C 1.974 176.658 174.700 -0.026 0.000 1.046 21 T CA 0.916 62.990 62.100 -0.043 0.000 1.139 21 T CB -0.080 68.750 68.868 -0.064 0.000 0.871 21 T HN 0.186 nan 8.240 nan 0.000 0.454 22 L N 0.447 121.658 121.223 -0.020 0.000 2.083 22 L HA -0.063 4.280 4.340 0.004 0.000 0.209 22 L C 2.419 179.288 176.870 -0.002 0.000 1.083 22 L CA 0.837 55.674 54.840 -0.005 0.000 0.752 22 L CB -0.465 41.598 42.059 0.006 0.000 0.899 22 L HN 0.263 nan 8.230 nan 0.000 0.433 23 L N 0.438 121.658 121.223 -0.005 0.000 1.989 23 L HA -0.264 4.078 4.340 0.004 0.000 0.211 23 L C 2.524 179.392 176.870 -0.005 0.000 1.071 23 L CA 1.953 56.791 54.840 -0.003 0.000 0.749 23 L CB -0.788 41.268 42.059 -0.005 0.000 0.890 23 L HN 0.304 nan 8.230 nan 0.000 0.431 24 E N -0.759 119.436 120.200 -0.009 0.000 2.070 24 E HA -0.273 4.079 4.350 0.004 0.000 0.197 24 E C 1.888 178.485 176.600 -0.006 0.000 1.004 24 E CA 1.491 57.886 56.400 -0.009 0.000 0.805 24 E CB 0.062 29.754 29.700 -0.013 0.000 0.744 24 E HN 0.367 nan 8.360 nan 0.000 0.451 25 K N 0.187 120.584 120.400 -0.005 0.000 2.103 25 K HA -0.086 4.236 4.320 0.004 0.000 0.204 25 K C 2.175 178.776 176.600 0.001 0.000 1.052 25 K CA 0.370 56.656 56.287 -0.002 0.000 0.945 25 K CB -0.413 32.086 32.500 -0.001 0.000 0.722 25 K HN 0.189 nan 8.250 nan 0.000 0.443 26 L N 2.101 123.326 121.223 0.002 0.000 2.131 26 L HA -0.154 4.188 4.340 0.004 0.000 0.210 26 L C 2.427 179.298 176.870 0.002 0.000 1.092 26 L CA 2.050 56.893 54.840 0.004 0.000 0.759 26 L CB -1.779 40.284 42.059 0.006 0.000 0.903 26 L HN 0.353 nan 8.230 nan 0.000 0.435 27 N N -0.248 118.452 118.700 0.000 0.000 2.519 27 N HA -0.210 4.533 4.740 0.004 0.000 0.186 27 N C 1.623 177.132 175.510 -0.001 0.000 1.062 27 N CA 1.236 54.285 53.050 -0.001 0.000 0.910 27 N CB -0.609 37.876 38.487 -0.002 0.000 0.958 27 N HN 0.749 nan 8.380 nan 0.000 0.445 28 E N -0.463 119.737 120.200 0.000 0.000 2.474 28 E HA 0.093 4.445 4.350 0.004 0.000 0.194 28 E C 0.087 176.688 176.600 0.001 0.000 1.041 28 E CA -0.257 56.143 56.400 0.000 0.000 0.874 28 E CB -0.059 29.641 29.700 0.000 0.000 0.914 28 E HN 0.587 nan 8.360 nan 0.000 0.498 29 L N 1.273 122.497 121.223 0.002 0.000 2.331 29 L HA 0.377 4.719 4.340 0.004 0.000 0.268 29 L C 0.134 177.004 176.870 0.002 0.000 1.015 29 L CA -1.348 53.494 54.840 0.003 0.000 0.807 29 L CB 1.000 43.062 42.059 0.005 0.000 1.293 29 L HN -0.071 nan 8.230 nan 0.000 0.451 30 D N 0.526 120.926 120.400 0.002 0.000 2.357 30 D HA 0.115 4.757 4.640 0.004 0.000 0.242 30 D C -1.616 174.684 176.300 -0.000 0.000 1.153 30 D CA -1.401 52.599 54.000 0.000 0.000 0.918 30 D CB 0.896 41.696 40.800 0.000 0.000 1.181 30 D HN 0.200 nan 8.370 nan 0.000 0.435 31 P HA -0.171 nan 4.420 nan 0.000 0.215 31 P C 0.769 178.067 177.300 -0.004 0.000 1.163 31 P CA 1.276 64.374 63.100 -0.003 0.000 0.894 31 P CB 0.264 31.961 31.700 -0.004 0.000 0.791 32 D N -0.912 119.486 120.400 -0.004 0.000 2.182 32 D HA -0.152 4.491 4.640 0.004 0.000 0.201 32 D C 1.877 178.176 176.300 -0.002 0.000 0.986 32 D CA 1.055 55.053 54.000 -0.004 0.000 0.847 32 D CB -0.338 40.460 40.800 -0.003 0.000 0.942 32 D HN 0.354 nan 8.370 nan 0.000 0.467 33 E N 0.092 120.293 120.200 0.001 0.000 2.107 33 E HA -0.110 4.242 4.350 0.004 0.000 0.191 33 E C 2.150 178.753 176.600 0.005 0.000 0.982 33 E CA 0.466 56.868 56.400 0.004 0.000 0.809 33 E CB 0.032 29.735 29.700 0.006 0.000 0.756 33 E HN 0.345 nan 8.360 nan 0.000 0.459 34 Q N 0.400 120.202 119.800 0.003 0.000 2.084 34 Q HA -0.159 4.183 4.340 0.004 0.000 0.202 34 Q C 2.273 178.274 176.000 0.001 0.000 0.978 34 Q CA 1.411 57.216 55.803 0.003 0.000 0.844 34 Q CB -0.185 28.553 28.738 0.001 0.000 0.898 34 Q HN 0.235 nan 8.270 nan 0.000 0.426 35 A N 1.467 124.284 122.820 -0.005 0.000 1.902 35 A HA -0.240 4.082 4.320 0.004 0.000 0.217 35 A C 1.652 179.230 177.584 -0.010 0.000 1.181 35 A CA 1.838 53.868 52.037 -0.012 0.000 0.623 35 A CB -0.508 18.482 19.000 -0.016 0.000 0.818 35 A HN 0.262 nan 8.150 nan 0.000 0.443 36 D N -0.118 120.280 120.400 -0.004 0.000 2.123 36 D HA -0.127 4.515 4.640 0.004 0.000 0.196 36 D C 1.837 178.142 176.300 0.009 0.000 0.992 36 D CA 1.273 55.273 54.000 -0.000 0.000 0.833 36 D CB -0.321 40.481 40.800 0.004 0.000 0.954 36 D HN 0.507 nan 8.370 nan 0.000 0.455 37 I N 0.466 121.046 120.570 0.017 0.000 2.252 37 I HA -0.256 3.916 4.170 0.004 0.000 0.245 37 I C 2.478 178.618 176.117 0.037 0.000 1.102 37 I CA 0.678 61.998 61.300 0.032 0.000 1.385 37 I CB 0.004 38.023 38.000 0.032 0.000 1.064 37 I HN 0.044 nan 8.210 nan 0.000 0.414 38 C N 0.136 119.451 119.300 0.024 0.000 2.425 38 C HA -0.172 4.290 4.460 0.004 0.000 0.277 38 C C 2.731 177.742 174.990 0.034 0.000 1.280 38 C CA 1.023 60.058 59.018 0.029 0.000 1.744 38 C CB -1.000 26.745 27.740 0.009 0.000 1.989 38 C HN 0.513 nan 8.230 nan 0.000 0.491 39 E N 0.612 120.815 120.200 0.005 0.000 2.072 39 E HA -0.183 4.170 4.350 0.004 0.000 0.191 39 E C 2.293 178.902 176.600 0.014 0.000 0.985 39 E CA 1.324 57.721 56.400 -0.006 0.000 0.801 39 E CB -0.158 29.523 29.700 -0.033 0.000 0.750 39 E HN 0.549 nan 8.360 nan 0.000 0.452 40 S N -0.212 115.481 115.700 -0.011 0.000 2.368 40 S HA -0.130 4.343 4.470 0.004 0.000 0.225 40 S C 1.952 176.535 174.600 -0.029 0.000 1.030 40 S CA 0.983 59.129 58.200 -0.090 0.000 0.999 40 S CB -0.260 62.942 63.200 0.005 0.000 0.844 40 S HN 0.312 nan 8.310 nan 0.000 0.459 41 L N 0.312 121.597 121.223 0.103 0.000 2.046 41 L HA -0.108 4.234 4.340 0.004 0.000 0.208 41 L C 2.576 179.526 176.870 0.134 0.000 1.077 41 L CA 1.995 56.927 54.840 0.154 0.000 0.747 41 L CB -0.695 41.435 42.059 0.120 0.000 0.896 41 L HN 0.519 nan 8.230 nan 0.000 0.432 42 H N -0.047 119.031 119.070 0.012 0.000 2.293 42 H HA -0.196 4.363 4.556 0.004 0.000 0.300 42 H C 1.871 177.193 175.328 -0.009 0.000 1.082 42 H CA 2.114 58.163 56.048 0.002 0.000 1.308 42 H CB 0.100 29.855 29.762 -0.012 0.000 1.375 42 H HN 0.221 nan 8.280 nan 0.000 0.495 43 D N -0.647 119.790 120.400 0.061 0.000 2.144 43 D HA -0.129 4.513 4.640 0.004 0.000 0.199 43 D C 1.991 178.249 176.300 -0.069 0.000 0.984 43 D CA 1.458 55.430 54.000 -0.047 0.000 0.834 43 D CB -0.423 40.311 40.800 -0.109 0.000 0.955 43 D HN 0.646 nan 8.370 nan 0.000 0.465 44 H N 0.101 119.186 119.070 0.025 0.000 2.389 44 H HA 0.074 4.633 4.556 0.005 0.000 0.299 44 H C 2.081 177.412 175.328 0.005 0.000 1.081 44 H CA 0.999 57.059 56.048 0.019 0.000 1.345 44 H CB 0.207 29.987 29.762 0.029 0.000 1.393 44 H HN 0.093 nan 8.280 nan 0.000 0.520 45 A N 0.946 123.822 122.820 0.094 0.000 1.902 45 A HA -0.201 4.122 4.320 0.004 0.000 0.217 45 A C 1.694 179.289 177.584 0.019 0.000 1.181 45 A CA 2.008 54.064 52.037 0.033 0.000 0.623 45 A CB -0.226 18.756 19.000 -0.031 0.000 0.818 45 A HN 0.328 nan 8.150 nan 0.000 0.443 46 D N -0.343 120.031 120.400 -0.042 0.000 2.183 46 D HA -0.083 4.560 4.640 0.004 0.000 0.203 46 D C 1.871 178.228 176.300 0.094 0.000 0.969 46 D CA 1.230 55.235 54.000 0.008 0.000 0.842 46 D CB -0.366 40.387 40.800 -0.078 0.000 0.957 46 D HN 0.658 nan 8.370 nan 0.000 0.484 47 E N 0.291 120.537 120.200 0.076 0.000 2.106 47 E HA -0.063 4.289 4.350 0.004 0.000 0.192 47 E C 2.236 178.883 176.600 0.078 0.000 0.984 47 E CA 0.161 56.608 56.400 0.079 0.000 0.806 47 E CB 0.068 29.829 29.700 0.103 0.000 0.750 47 E HN 0.227 nan 8.360 nan 0.000 0.458 48 L N 0.208 121.488 121.223 0.094 0.000 2.017 48 L HA -0.221 4.122 4.340 0.004 0.000 0.208 48 L C 2.542 179.470 176.870 0.097 0.000 1.073 48 L CA 1.445 56.333 54.840 0.081 0.000 0.745 48 L CB -0.409 41.699 42.059 0.082 0.000 0.894 48 L HN 0.251 nan 8.230 nan 0.000 0.432 49 Y N 1.110 121.409 120.300 -0.002 0.000 2.114 49 Y HA -0.293 4.258 4.550 0.003 0.000 0.282 49 Y C 2.750 178.649 175.900 -0.001 0.000 1.165 49 Y CA 1.736 59.833 58.100 -0.007 0.000 1.148 49 Y CB -0.308 38.139 38.460 -0.022 0.000 0.972 49 Y HN 0.044 nan 8.280 nan 0.000 0.504 50 R N -0.839 119.613 120.500 -0.080 0.000 2.115 50 R HA -0.111 4.232 4.340 0.004 0.000 0.226 50 R C 2.704 178.933 176.300 -0.119 0.000 1.100 50 R CA 1.154 57.154 56.100 -0.166 0.000 0.980 50 R CB -0.483 29.791 30.300 -0.044 0.000 0.875 50 R HN 0.366 nan 8.270 nan 0.000 0.445 51 S N 0.149 115.818 115.700 -0.052 0.000 2.383 51 S HA -0.148 4.325 4.470 0.004 0.000 0.227 51 S C 2.065 176.641 174.600 -0.039 0.000 1.026 51 S CA 1.140 59.323 58.200 -0.028 0.000 0.981 51 S CB -0.197 63.003 63.200 -0.000 0.000 0.818 51 S HN 0.446 nan 8.310 nan 0.000 0.472 52 C N 1.020 120.286 119.300 -0.057 0.000 2.457 52 C HA 0.198 4.660 4.460 0.004 0.000 0.278 52 C C 2.564 177.517 174.990 -0.062 0.000 1.309 52 C CA 0.392 59.386 59.018 -0.040 0.000 1.735 52 C CB -1.537 26.190 27.740 -0.021 0.000 1.992 52 C HN 0.593 nan 8.230 nan 0.000 0.493 53 L N 0.928 122.042 121.223 -0.182 0.000 2.093 53 L HA -0.122 4.220 4.340 0.004 0.000 0.208 53 L C 2.837 179.680 176.870 -0.046 0.000 1.085 53 L CA 1.495 56.227 54.840 -0.180 0.000 0.755 53 L CB -0.652 41.200 42.059 -0.344 0.000 0.904 53 L HN 0.335 nan 8.230 nan 0.000 0.435 54 A N -0.223 122.572 122.820 -0.042 0.000 1.897 54 A HA -0.142 4.181 4.320 0.004 0.000 0.215 54 A C 2.411 180.020 177.584 0.042 0.000 1.181 54 A CA 1.136 53.175 52.037 0.002 0.000 0.620 54 A CB -0.409 18.582 19.000 -0.014 0.000 0.821 54 A HN 0.254 nan 8.150 nan 0.000 0.443 55 R N -1.542 118.978 120.500 0.034 0.000 2.339 55 R HA 0.163 4.505 4.340 0.004 0.000 0.199 55 R C 0.648 176.976 176.300 0.047 0.000 1.018 55 R CA 0.243 56.358 56.100 0.027 0.000 1.036 55 R CB -1.832 28.473 30.300 0.007 0.000 0.899 55 R HN 0.647 nan 8.270 nan 0.000 0.473 56 F N 0.000 119.923 119.950 -0.044 0.000 0.000 56 F HA 0.000 4.529 4.527 0.003 0.000 0.000 56 F CA 0.000 57.978 58.000 -0.037 0.000 0.000 56 F CB 0.000 38.974 39.000 -0.043 0.000 0.000 56 F HN 0.000 nan 8.300 nan 0.000 0.000