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 1lqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSYQTV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE RVAQQL 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 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 K N -2.038 118.402 120.400 0.067 0.000 3.529 2 K HA 0.285 4.428 4.320 -0.294 0.000 0.412 2 K C -2.677 173.984 176.600 0.103 0.000 1.132 2 K CA -0.489 55.854 56.287 0.093 0.000 0.912 2 K CB -0.776 31.816 32.500 0.152 0.000 1.396 2 K HN -0.126 nan 8.250 nan 0.000 0.478 3 P HA -0.060 nan 4.420 nan 0.000 0.218 3 P C -0.446 176.936 177.300 0.137 0.000 1.146 3 P CA 0.585 63.742 63.100 0.095 0.000 0.813 3 P CB 0.268 31.983 31.700 0.024 0.000 0.778 4 V N -1.784 118.252 119.914 0.202 0.000 3.023 4 V HA 0.109 4.052 4.120 -0.294 0.000 0.294 4 V C -0.760 175.386 176.094 0.088 0.000 1.324 4 V CA -0.826 61.553 62.300 0.130 0.000 0.979 4 V CB 2.155 34.078 31.823 0.167 0.000 1.093 4 V HN -0.031 nan 8.190 nan 0.000 0.434 5 T N 3.867 118.463 114.554 0.069 0.000 2.800 5 T HA 0.139 4.312 4.350 -0.294 0.000 0.266 5 T C 1.458 176.184 174.700 0.042 0.000 0.939 5 T CA -0.017 62.141 62.100 0.097 0.000 1.199 5 T CB -0.297 68.643 68.868 0.121 0.000 0.899 5 T HN 0.522 nan 8.240 nan 0.000 0.555 6 L N 1.525 122.692 121.223 -0.094 0.000 2.386 6 L HA -0.230 3.933 4.340 -0.294 0.000 0.220 6 L C 1.947 178.699 176.870 -0.196 0.000 1.115 6 L CA 1.528 56.226 54.840 -0.236 0.000 0.780 6 L CB -0.894 41.042 42.059 -0.203 0.000 0.902 6 L HN 0.683 nan 8.230 nan 0.000 0.442 7 Y N -0.777 119.489 120.300 -0.056 0.000 2.193 7 Y HA -0.340 4.065 4.550 -0.242 0.000 0.285 7 Y C 2.539 178.432 175.900 -0.011 0.000 1.166 7 Y CA 1.670 59.746 58.100 -0.040 0.000 1.181 7 Y CB -0.621 37.766 38.460 -0.122 0.000 0.976 7 Y HN 0.339 nan 8.280 nan 0.000 0.520 8 D N 0.309 120.774 120.400 0.109 0.000 2.104 8 D HA -0.169 4.294 4.640 -0.294 0.000 0.194 8 D C 2.152 178.465 176.300 0.022 0.000 0.994 8 D CA 1.774 55.808 54.000 0.057 0.000 0.830 8 D CB 0.023 40.835 40.800 0.020 0.000 0.959 8 D HN 0.229 nan 8.370 nan 0.000 0.452 9 V N 1.728 121.603 119.914 -0.065 0.000 2.287 9 V HA -0.264 3.680 4.120 -0.294 0.000 0.248 9 V C 2.825 178.930 176.094 0.018 0.000 1.053 9 V CA 1.930 64.182 62.300 -0.080 0.000 1.027 9 V CB -1.004 30.678 31.823 -0.236 0.000 0.646 9 V HN 0.311 nan 8.190 nan 0.000 0.447 10 A N -0.672 122.157 122.820 0.015 0.000 1.865 10 A HA -0.266 3.878 4.320 -0.294 0.000 0.217 10 A C 2.316 179.957 177.584 0.094 0.000 1.191 10 A CA 2.029 54.099 52.037 0.055 0.000 0.623 10 A CB -0.525 18.532 19.000 0.095 0.000 0.826 10 A HN 0.494 nan 8.150 nan 0.000 0.444 11 E N -1.405 118.867 120.200 0.120 0.000 2.072 11 E HA -0.162 4.011 4.350 -0.294 0.000 0.191 11 E C 1.836 178.523 176.600 0.146 0.000 0.985 11 E CA 1.251 57.724 56.400 0.123 0.000 0.801 11 E CB -0.380 29.394 29.700 0.124 0.000 0.750 11 E HN 0.751 nan 8.360 nan 0.000 0.452 12 Y N 0.461 120.773 120.300 0.019 0.000 2.293 12 Y HA -0.126 4.248 4.550 -0.294 0.000 0.291 12 Y C 1.999 177.905 175.900 0.011 0.000 1.137 12 Y CA 1.607 59.716 58.100 0.015 0.000 1.202 12 Y CB 0.016 38.484 38.460 0.013 0.000 0.990 12 Y HN 0.048 nan 8.280 nan 0.000 0.537 13 A N -0.689 122.269 122.820 0.230 0.000 2.218 13 A HA 0.295 4.438 4.320 -0.294 0.000 0.209 13 A C 1.814 179.429 177.584 0.052 0.000 1.168 13 A CA 0.763 52.875 52.037 0.126 0.000 0.804 13 A CB -1.106 17.956 19.000 0.102 0.000 0.834 13 A HN 0.792 nan 8.150 nan 0.000 0.482 14 G N -1.415 107.415 108.800 0.051 0.000 2.160 14 G HA2 -0.127 3.656 3.960 -0.294 0.000 0.251 14 G HA3 -0.127 3.656 3.960 -0.294 0.000 0.251 14 G C 0.073 174.991 174.900 0.031 0.000 1.008 14 G CA 0.411 45.527 45.100 0.028 0.000 0.724 14 G HN 1.206 nan 8.290 nan 0.000 0.514 15 V N 1.138 121.076 119.914 0.040 0.000 2.540 15 V HA 0.725 4.668 4.120 -0.294 0.000 0.302 15 V C 0.985 177.106 176.094 0.046 0.000 1.035 15 V CA -0.006 62.312 62.300 0.030 0.000 0.873 15 V CB 1.815 33.647 31.823 0.015 0.000 0.992 15 V HN 1.364 nan 8.190 nan 0.000 0.428 16 S N 5.521 121.248 115.700 0.045 0.000 2.702 16 S HA -0.139 4.154 4.470 -0.294 0.000 0.314 16 S C 0.894 175.533 174.600 0.067 0.000 1.244 16 S CA 0.709 58.951 58.200 0.070 0.000 1.058 16 S CB -0.159 63.069 63.200 0.047 0.000 0.783 16 S HN 1.024 nan 8.310 nan 0.000 0.503 17 Y N 3.135 123.427 120.300 -0.012 0.000 2.219 17 Y HA -0.310 4.044 4.550 -0.326 0.000 0.283 17 Y C 2.403 178.247 175.900 -0.093 0.000 1.191 17 Y CA 2.458 60.498 58.100 -0.100 0.000 1.199 17 Y CB -0.692 37.686 38.460 -0.136 0.000 0.972 17 Y HN 0.882 nan 8.280 nan 0.000 0.527 18 Q N 0.236 119.916 119.800 -0.199 0.000 2.096 18 Q HA -0.213 3.950 4.340 -0.294 0.000 0.208 18 Q C 2.280 178.121 176.000 -0.265 0.000 0.993 18 Q CA 3.202 58.859 55.803 -0.244 0.000 0.862 18 Q CB -0.767 27.921 28.738 -0.084 0.000 0.915 18 Q HN 0.680 nan 8.270 nan 0.000 0.416 19 T N -2.514 111.932 114.554 -0.180 0.000 2.652 19 T HA -0.147 4.026 4.350 -0.294 0.000 0.267 19 T C 1.878 176.463 174.700 -0.192 0.000 1.039 19 T CA 1.623 63.638 62.100 -0.142 0.000 1.153 19 T CB -1.024 67.794 68.868 -0.084 0.000 0.863 19 T HN 0.093 nan 8.240 nan 0.000 0.428 20 V N 1.967 121.734 119.914 -0.244 0.000 2.255 20 V HA -0.182 3.762 4.120 -0.294 0.000 0.247 20 V C 3.087 179.029 176.094 -0.253 0.000 1.051 20 V CA 2.273 64.443 62.300 -0.217 0.000 1.018 20 V CB -0.994 30.724 31.823 -0.175 0.000 0.641 20 V HN 0.549 nan 8.190 nan 0.000 0.445 21 S N -0.846 114.594 115.700 -0.434 0.000 2.423 21 S HA -0.143 4.150 4.470 -0.294 0.000 0.231 21 S C 2.045 176.532 174.600 -0.188 0.000 1.014 21 S CA 1.129 59.142 58.200 -0.311 0.000 0.965 21 S CB -0.289 62.704 63.200 -0.345 0.000 0.785 21 S HN 0.509 nan 8.310 nan 0.000 0.495 22 R N 0.560 120.940 120.500 -0.199 0.000 2.081 22 R HA -0.036 4.128 4.340 -0.294 0.000 0.235 22 R C 2.204 178.456 176.300 -0.080 0.000 1.131 22 R CA 1.242 57.270 56.100 -0.120 0.000 0.960 22 R CB -0.632 29.599 30.300 -0.116 0.000 0.856 22 R HN 0.248 nan 8.270 nan 0.000 0.436 23 V N 0.576 120.440 119.914 -0.082 0.000 2.343 23 V HA -0.231 3.713 4.120 -0.294 0.000 0.247 23 V C 2.366 178.446 176.094 -0.024 0.000 1.051 23 V CA 1.617 63.889 62.300 -0.046 0.000 1.036 23 V CB -0.343 31.452 31.823 -0.046 0.000 0.654 23 V HN 0.134 nan 8.190 nan 0.000 0.451 24 V N 0.665 120.563 119.914 -0.027 0.000 2.282 24 V HA -0.295 3.648 4.120 -0.294 0.000 0.249 24 V C 1.718 177.819 176.094 0.011 0.000 1.057 24 V CA 2.582 64.891 62.300 0.015 0.000 1.032 24 V CB -0.908 30.932 31.823 0.029 0.000 0.645 24 V HN 0.635 nan 8.190 nan 0.000 0.447 25 N N -0.655 118.038 118.700 -0.011 0.000 2.314 25 N HA 0.144 4.707 4.740 -0.294 0.000 0.200 25 N C 0.470 175.964 175.510 -0.026 0.000 1.135 25 N CA -0.045 52.995 53.050 -0.016 0.000 0.835 25 N CB 0.257 38.732 38.487 -0.020 0.000 0.989 25 N HN 0.466 nan 8.380 nan 0.000 0.478 26 Q N -1.142 118.645 119.800 -0.022 0.000 2.406 26 Q HA -0.264 3.900 4.340 -0.294 0.000 0.236 26 Q C 0.367 176.349 176.000 -0.029 0.000 0.799 26 Q CA 0.674 56.464 55.803 -0.021 0.000 1.286 26 Q CB -2.137 26.590 28.738 -0.019 0.000 1.615 26 Q HN 0.435 nan 8.270 nan 0.000 0.621 27 A N -0.244 122.554 122.820 -0.037 0.000 2.529 27 A HA -0.211 3.932 4.320 -0.294 0.000 0.301 27 A C 1.515 179.067 177.584 -0.052 0.000 1.477 27 A CA 1.902 53.915 52.037 -0.039 0.000 0.841 27 A CB -2.069 16.913 19.000 -0.030 0.000 1.011 27 A HN 1.930 nan 8.150 nan 0.000 0.414 28 S N -2.844 112.799 115.700 -0.095 0.000 1.887 28 S HA -0.390 3.904 4.470 -0.294 0.000 0.215 28 S C 0.209 174.613 174.600 -0.327 0.000 0.989 28 S CA 2.466 60.538 58.200 -0.213 0.000 1.659 28 S CB -1.683 61.368 63.200 -0.248 0.000 2.260 28 S HN 1.946 nan 8.310 nan 0.000 0.556 29 H N 0.041 119.104 119.070 -0.012 0.000 2.924 29 H HA 0.823 5.202 4.556 -0.295 0.000 0.333 29 H C -0.791 174.529 175.328 -0.013 0.000 0.979 29 H CA -0.099 55.943 56.048 -0.011 0.000 1.326 29 H CB 1.951 31.707 29.762 -0.009 0.000 1.600 29 H HN 0.449 nan 8.280 nan 0.000 0.520 30 V N 2.563 122.536 119.914 0.098 0.000 2.962 30 V HA 0.423 4.367 4.120 -0.294 0.000 0.313 30 V C -0.424 175.690 176.094 0.033 0.000 1.099 30 V CA -0.809 61.519 62.300 0.047 0.000 0.971 30 V CB 2.327 34.160 31.823 0.017 0.000 1.028 30 V HN 0.947 nan 8.190 nan 0.000 0.430 31 S N 4.396 120.106 115.700 0.017 0.000 2.544 31 S HA 0.300 4.594 4.470 -0.294 0.000 0.290 31 S C 1.279 175.885 174.600 0.009 0.000 1.276 31 S CA 0.237 58.442 58.200 0.009 0.000 1.075 31 S CB 1.142 64.343 63.200 0.002 0.000 0.849 31 S HN 1.593 nan 8.310 nan 0.000 0.494 32 A N 4.160 126.985 122.820 0.009 0.000 1.873 32 A HA -0.188 3.955 4.320 -0.294 0.000 0.218 32 A C 2.144 179.733 177.584 0.009 0.000 1.193 32 A CA 1.991 54.034 52.037 0.010 0.000 0.629 32 A CB -0.947 18.059 19.000 0.009 0.000 0.826 32 A HN 0.825 nan 8.150 nan 0.000 0.447 33 K N -0.527 119.877 120.400 0.007 0.000 2.127 33 K HA -0.136 4.007 4.320 -0.294 0.000 0.208 33 K C 2.033 178.637 176.600 0.007 0.000 1.047 33 K CA 2.046 58.337 56.287 0.007 0.000 0.927 33 K CB -0.725 31.778 32.500 0.004 0.000 0.716 33 K HN 0.591 nan 8.250 nan 0.000 0.450 34 T N 0.347 114.904 114.554 0.004 0.000 2.708 34 T HA -0.128 4.045 4.350 -0.294 0.000 0.266 34 T C 1.757 176.460 174.700 0.005 0.000 1.037 34 T CA 1.306 63.407 62.100 0.002 0.000 1.146 34 T CB -0.151 68.714 68.868 -0.005 0.000 0.865 34 T HN 0.235 nan 8.240 nan 0.000 0.435 35 R N 0.851 121.355 120.500 0.007 0.000 2.081 35 R HA -0.093 4.071 4.340 -0.294 0.000 0.235 35 R C 2.518 178.829 176.300 0.019 0.000 1.131 35 R CA 1.340 57.447 56.100 0.012 0.000 0.960 35 R CB -0.300 30.008 30.300 0.013 0.000 0.856 35 R HN 0.363 nan 8.270 nan 0.000 0.436 36 E N 0.630 120.841 120.200 0.018 0.000 2.118 36 E HA -0.173 4.000 4.350 -0.294 0.000 0.195 36 E C 1.779 178.397 176.600 0.030 0.000 0.992 36 E CA 1.246 57.659 56.400 0.023 0.000 0.804 36 E CB -0.026 29.685 29.700 0.018 0.000 0.741 36 E HN 0.216 nan 8.360 nan 0.000 0.458 37 K N 0.031 120.449 120.400 0.029 0.000 2.044 37 K HA -0.042 4.101 4.320 -0.294 0.000 0.204 37 K C 1.928 178.561 176.600 0.055 0.000 1.049 37 K CA 0.868 57.178 56.287 0.040 0.000 0.945 37 K CB 0.096 32.613 32.500 0.027 0.000 0.724 37 K HN -0.017 nan 8.250 nan 0.000 0.440 38 V N 2.020 121.957 119.914 0.039 0.000 2.295 38 V HA -0.236 3.708 4.120 -0.294 0.000 0.246 38 V C 1.984 178.108 176.094 0.050 0.000 1.049 38 V CA 1.943 64.264 62.300 0.035 0.000 1.024 38 V CB -0.480 31.350 31.823 0.012 0.000 0.648 38 V HN 0.388 nan 8.190 nan 0.000 0.447 39 E N 0.328 120.556 120.200 0.048 0.000 2.085 39 E HA -0.240 3.933 4.350 -0.294 0.000 0.194 39 E C 2.325 178.958 176.600 0.056 0.000 0.994 39 E CA 1.440 57.871 56.400 0.051 0.000 0.801 39 E CB -0.360 29.363 29.700 0.038 0.000 0.743 39 E HN 0.616 nan 8.360 nan 0.000 0.453 40 A N 1.552 124.409 122.820 0.062 0.000 1.858 40 A HA -0.113 4.031 4.320 -0.294 0.000 0.216 40 A C 2.444 180.086 177.584 0.097 0.000 1.190 40 A CA 1.739 53.822 52.037 0.077 0.000 0.617 40 A CB -0.823 18.227 19.000 0.083 0.000 0.827 40 A HN 0.298 nan 8.150 nan 0.000 0.443 41 A N -0.579 122.313 122.820 0.120 0.000 1.948 41 A HA -0.196 3.947 4.320 -0.294 0.000 0.220 41 A C 2.288 179.852 177.584 -0.034 0.000 1.177 41 A CA 1.998 54.092 52.037 0.095 0.000 0.636 41 A CB -0.600 18.489 19.000 0.150 0.000 0.815 41 A HN 0.553 nan 8.150 nan 0.000 0.449 42 M N -0.818 118.804 119.600 0.037 0.000 2.065 42 M HA -0.195 4.108 4.480 -0.294 0.000 0.259 42 M C 2.629 178.978 176.300 0.082 0.000 1.069 42 M CA 1.717 57.079 55.300 0.103 0.000 1.110 42 M CB -0.629 32.076 32.600 0.175 0.000 1.328 42 M HN 0.504 nan 8.290 nan 0.000 0.405 43 A N 0.248 123.094 122.820 0.043 0.000 1.902 43 A HA -0.176 3.967 4.320 -0.294 0.000 0.217 43 A C 1.866 179.446 177.584 -0.007 0.000 1.181 43 A CA 1.760 53.809 52.037 0.018 0.000 0.623 43 A CB -0.729 18.282 19.000 0.018 0.000 0.818 43 A HN 0.574 nan 8.150 nan 0.000 0.443 44 E N -0.411 119.770 120.200 -0.030 0.000 2.150 44 E HA -0.062 4.112 4.350 -0.294 0.000 0.193 44 E C 0.953 177.460 176.600 -0.154 0.000 0.985 44 E CA 0.818 57.173 56.400 -0.075 0.000 0.814 44 E CB -0.172 29.489 29.700 -0.066 0.000 0.752 44 E HN 0.591 nan 8.360 nan 0.000 0.466 45 L N 1.815 122.928 121.223 -0.183 0.000 2.728 45 L HA 0.124 4.287 4.340 -0.294 0.000 0.235 45 L C 0.148 177.003 176.870 -0.024 0.000 1.197 45 L CA -0.190 54.550 54.840 -0.167 0.000 0.992 45 L CB -0.590 41.327 42.059 -0.237 0.000 1.263 45 L HN 0.235 nan 8.230 nan 0.000 0.484 46 N N -1.789 116.906 118.700 -0.009 0.000 2.708 46 N HA -0.336 4.228 4.740 -0.294 0.000 0.251 46 N C -0.319 175.214 175.510 0.037 0.000 1.123 46 N CA 0.669 53.725 53.050 0.010 0.000 0.739 46 N CB -1.715 36.773 38.487 0.002 0.000 1.113 46 N HN 0.376 nan 8.380 nan 0.000 0.561 47 Y N 0.899 121.170 120.300 -0.049 0.000 2.403 47 Y HA 0.683 5.220 4.550 -0.020 0.000 0.323 47 Y C 0.241 176.125 175.900 -0.027 0.000 1.226 47 Y CA -1.059 57.020 58.100 -0.035 0.000 1.235 47 Y CB 0.874 39.309 38.460 -0.040 0.000 1.248 47 Y HN 0.122 nan 8.280 nan 0.000 0.489 48 I N 7.139 127.075 120.570 -1.056 0.000 2.439 48 I HA 0.212 4.205 4.170 -0.294 0.000 0.285 48 I C -1.773 173.981 176.117 -0.604 0.000 1.021 48 I CA -2.275 58.646 61.300 -0.632 0.000 1.091 48 I CB 1.644 39.418 38.000 -0.377 0.000 1.242 48 I HN 0.553 nan 8.210 nan 0.000 0.439 49 P HA -0.272 nan 4.420 nan 0.000 0.229 49 P C 0.515 177.856 177.300 0.068 0.000 1.073 49 P CA 1.972 65.072 63.100 0.002 0.000 1.022 49 P CB 0.161 31.857 31.700 -0.006 0.000 0.752 50 N N -1.717 116.973 118.700 -0.016 0.000 2.635 50 N HA 0.084 4.647 4.740 -0.294 0.000 0.307 50 N C -0.540 174.989 175.510 0.031 0.000 1.433 50 N CA -0.302 52.767 53.050 0.031 0.000 0.973 50 N CB -0.022 38.470 38.487 0.008 0.000 1.304 50 N HN -0.180 nan 8.380 nan 0.000 0.507 51 R N 1.569 122.107 120.500 0.063 0.000 3.266 51 R HA 0.124 4.288 4.340 -0.294 0.000 0.224 51 R C -0.002 176.393 176.300 0.159 0.000 1.525 51 R CA -0.240 55.896 56.100 0.061 0.000 1.364 51 R CB -0.700 29.570 30.300 -0.049 0.000 1.276 51 R HN 0.150 nan 8.270 nan 0.000 0.660 52 V N -0.893 119.076 119.914 0.092 0.000 3.319 52 V HA 0.367 4.311 4.120 -0.294 0.000 0.303 52 V C 1.001 177.134 176.094 0.065 0.000 1.094 52 V CA -1.054 61.291 62.300 0.076 0.000 1.106 52 V CB 0.729 32.581 31.823 0.048 0.000 1.099 52 V HN 0.510 nan 8.190 nan 0.000 0.476 53 A N 1.836 124.692 122.820 0.060 0.000 3.030 53 A HA 0.435 4.578 4.320 -0.294 0.000 0.273 53 A C 0.355 177.960 177.584 0.035 0.000 1.841 53 A CA 0.040 52.108 52.037 0.050 0.000 1.479 53 A CB -1.254 17.778 19.000 0.053 0.000 1.048 53 A HN 0.881 nan 8.150 nan 0.000 0.612 54 Q N 0.406 120.224 119.800 0.029 0.000 2.786 54 Q HA 0.397 4.560 4.340 -0.294 0.000 0.240 54 Q C -0.384 175.624 176.000 0.013 0.000 0.928 54 Q CA -0.221 55.593 55.803 0.019 0.000 0.721 54 Q CB 1.323 30.070 28.738 0.015 0.000 1.318 54 Q HN 0.762 nan 8.270 nan 0.000 0.474 55 Q N -0.030 119.778 119.800 0.013 0.000 2.200 55 Q HA 0.219 4.382 4.340 -0.294 0.000 0.162 55 Q C -0.288 175.718 176.000 0.009 0.000 0.680 55 Q CA 0.031 55.839 55.803 0.009 0.000 0.892 55 Q CB 0.640 29.383 28.738 0.008 0.000 1.178 55 Q HN 0.378 nan 8.270 nan 0.000 0.347 56 L N 0.000 121.231 121.223 0.013 0.000 0.000 56 L HA 0.000 4.163 4.340 -0.294 0.000 0.000 56 L CA 0.000 54.847 54.840 0.012 0.000 0.000 56 L CB 0.000 42.067 42.059 0.014 0.000 0.000 56 L HN 0.000 nan 8.230 nan 0.000 0.000