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 3m0s_1_A DATA FIRST_RESID 6 DATA SEQUENCE KELVLALYDY QEKSPDEVTM KKGDILTLLN STNKDWWKVE VNDRQGFVPA DATA SEQUENCE AYVKKLD 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.582 176.600 -0.030 0.000 0.988 6 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 6 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 7 E N 2.507 122.685 120.200 -0.037 0.000 2.244 7 E HA 0.372 4.706 4.350 -0.025 0.000 0.260 7 E C -1.094 175.492 176.600 -0.025 0.000 0.884 7 E CA -0.754 55.621 56.400 -0.040 0.000 0.777 7 E CB 1.732 31.387 29.700 -0.075 0.000 1.197 7 E HN 0.393 nan 8.360 nan 0.000 0.416 8 L N 3.087 124.306 121.223 -0.007 0.000 2.344 8 L HA 0.663 4.988 4.340 -0.025 0.000 0.272 8 L C -0.169 176.721 176.870 0.034 0.000 1.035 8 L CA -1.083 53.764 54.840 0.011 0.000 0.807 8 L CB 1.462 43.528 42.059 0.011 0.000 1.237 8 L HN 0.304 nan 8.230 nan 0.000 0.442 9 V N 0.261 120.209 119.914 0.056 0.000 3.040 9 V HA 0.615 4.720 4.120 -0.025 0.000 0.312 9 V C -1.000 175.134 176.094 0.066 0.000 1.115 9 V CA -0.988 61.366 62.300 0.089 0.000 0.998 9 V CB 2.164 34.089 31.823 0.170 0.000 1.042 9 V HN 0.556 nan 8.190 nan 0.000 0.433 10 L N 3.116 124.372 121.223 0.055 0.000 2.296 10 L HA 0.904 5.229 4.340 -0.025 0.000 0.286 10 L C 0.523 177.406 176.870 0.021 0.000 1.023 10 L CA -0.319 54.537 54.840 0.026 0.000 0.812 10 L CB 0.954 43.015 42.059 0.003 0.000 1.223 10 L HN 1.167 nan 8.230 nan 0.000 0.421 11 A N 5.827 128.660 122.820 0.022 0.000 2.451 11 A HA 0.313 4.618 4.320 -0.025 0.000 0.266 11 A C 0.867 178.409 177.584 -0.070 0.000 1.119 11 A CA -0.121 51.930 52.037 0.024 0.000 0.786 11 A CB -0.175 18.861 19.000 0.059 0.000 1.061 11 A HN 0.976 nan 8.150 nan 0.000 0.503 12 L N 1.689 122.821 121.223 -0.152 0.000 2.341 12 L HA 0.103 4.428 4.340 -0.025 0.000 0.214 12 L C -0.303 176.089 176.870 -0.796 0.000 1.115 12 L CA 0.704 55.260 54.840 -0.475 0.000 0.820 12 L CB -0.304 41.400 42.059 -0.592 0.000 0.944 12 L HN 0.746 nan 8.230 nan 0.000 0.452 13 Y N -1.792 118.475 120.300 -0.055 0.000 2.588 13 Y HA 0.324 4.858 4.550 -0.025 0.000 0.343 13 Y C -0.329 175.577 175.900 0.010 0.000 1.065 13 Y CA -1.916 56.125 58.100 -0.099 0.000 1.038 13 Y CB 0.742 38.999 38.460 -0.338 0.000 1.297 13 Y HN -0.199 nan 8.280 nan 0.000 0.467 14 D N 0.828 121.338 120.400 0.184 0.000 2.399 14 D HA 0.081 4.706 4.640 -0.025 0.000 0.241 14 D C -1.205 175.270 176.300 0.291 0.000 1.133 14 D CA 0.700 54.807 54.000 0.177 0.000 0.890 14 D CB 0.641 41.505 40.800 0.106 0.000 1.201 14 D HN 0.496 nan 8.370 nan 0.000 0.432 15 Y N 0.771 121.171 120.300 0.167 0.000 2.361 15 Y HA 0.242 4.777 4.550 -0.024 0.000 0.328 15 Y C -1.211 174.782 175.900 0.155 0.000 1.044 15 Y CA -0.770 57.457 58.100 0.212 0.000 1.085 15 Y CB 1.306 39.944 38.460 0.296 0.000 1.194 15 Y HN 0.137 nan 8.280 nan 0.000 0.438 16 Q N 4.293 123.784 119.800 -0.515 0.000 2.271 16 Q HA 0.271 4.596 4.340 -0.025 0.000 0.258 16 Q C -0.857 174.830 176.000 -0.522 0.000 0.936 16 Q CA -0.861 54.737 55.803 -0.343 0.000 0.909 16 Q CB 1.367 29.992 28.738 -0.188 0.000 1.253 16 Q HN 0.677 nan 8.270 nan 0.000 0.440 17 E N 1.996 122.099 120.200 -0.162 0.000 2.452 17 E HA -0.054 4.281 4.350 -0.025 0.000 0.261 17 E C -0.518 176.063 176.600 -0.031 0.000 0.987 17 E CA 0.338 56.741 56.400 0.005 0.000 0.926 17 E CB 0.637 30.395 29.700 0.097 0.000 0.934 17 E HN 0.483 nan 8.360 nan 0.000 0.452 18 K N 1.289 121.710 120.400 0.036 0.000 2.438 18 K HA 0.100 4.405 4.320 -0.025 0.000 0.206 18 K C -0.160 176.453 176.600 0.022 0.000 1.081 18 K CA 0.127 56.427 56.287 0.021 0.000 1.053 18 K CB 1.038 33.569 32.500 0.051 0.000 0.908 18 K HN 0.635 nan 8.250 nan 0.000 0.556 19 S N -1.004 114.714 115.700 0.029 0.000 2.638 19 S HA 0.390 4.844 4.470 -0.025 0.000 0.274 19 S C -2.592 172.016 174.600 0.013 0.000 1.157 19 S CA -1.203 56.994 58.200 -0.006 0.000 0.826 19 S CB 1.729 64.891 63.200 -0.064 0.000 1.139 19 S HN -0.296 nan 8.310 nan 0.000 0.474 20 P HA -0.000 nan 4.420 nan 0.000 0.221 20 P C 0.527 177.857 177.300 0.049 0.000 1.150 20 P CA 1.239 64.351 63.100 0.021 0.000 0.800 20 P CB -0.142 31.562 31.700 0.007 0.000 0.787 21 D N -1.427 119.001 120.400 0.048 0.000 2.340 21 D HA -0.034 4.590 4.640 -0.025 0.000 0.220 21 D C 0.379 176.821 176.300 0.237 0.000 1.039 21 D CA 0.324 54.408 54.000 0.139 0.000 0.866 21 D CB -0.466 40.396 40.800 0.103 0.000 0.913 21 D HN 0.195 nan 8.370 nan 0.000 0.523 22 E N -0.370 119.933 120.200 0.170 0.000 2.280 22 E HA 0.485 4.820 4.350 -0.025 0.000 0.264 22 E C -0.909 175.823 176.600 0.220 0.000 1.064 22 E CA -0.976 55.578 56.400 0.256 0.000 0.900 22 E CB 2.713 32.591 29.700 0.297 0.000 1.123 22 E HN -0.068 nan 8.360 nan 0.000 0.418 23 V N 0.522 120.595 119.914 0.265 0.000 3.102 23 V HA 0.403 4.508 4.120 -0.025 0.000 0.312 23 V C -0.918 175.332 176.094 0.259 0.000 1.135 23 V CA -0.372 62.047 62.300 0.197 0.000 1.022 23 V CB 2.535 34.438 31.823 0.133 0.000 1.056 23 V HN 0.696 nan 8.190 nan 0.000 0.436 24 T N 6.587 121.246 114.554 0.175 0.000 2.875 24 T HA 0.656 4.991 4.350 -0.025 0.000 0.284 24 T C -0.270 174.530 174.700 0.166 0.000 0.995 24 T CA -0.265 61.936 62.100 0.168 0.000 1.060 24 T CB 0.884 69.801 68.868 0.082 0.000 0.967 24 T HN 0.806 nan 8.240 nan 0.000 0.476 25 M N 0.966 120.687 119.600 0.201 0.000 2.593 25 M HA 0.689 5.154 4.480 -0.025 0.000 0.290 25 M C -1.585 174.799 176.300 0.139 0.000 1.244 25 M CA -1.139 54.255 55.300 0.158 0.000 0.857 25 M CB 2.334 35.039 32.600 0.176 0.000 1.738 25 M HN 0.194 nan 8.290 nan 0.000 0.461 26 K N 1.345 121.803 120.400 0.097 0.000 2.203 26 K HA 0.433 4.738 4.320 -0.025 0.000 0.251 26 K C -0.962 175.674 176.600 0.059 0.000 0.944 26 K CA -0.954 55.378 56.287 0.075 0.000 0.829 26 K CB 2.500 35.029 32.500 0.049 0.000 1.125 26 K HN 0.653 nan 8.250 nan 0.000 0.430 27 K N 0.661 121.088 120.400 0.044 0.000 2.511 27 K HA -0.091 4.213 4.320 -0.025 0.000 0.280 27 K C 0.640 177.235 176.600 -0.010 0.000 1.008 27 K CA 1.470 57.756 56.287 -0.002 0.000 1.050 27 K CB -0.081 32.404 32.500 -0.025 0.000 0.889 27 K HN 0.839 nan 8.250 nan 0.000 0.484 28 G N 3.020 111.807 108.800 -0.023 0.000 2.194 28 G HA2 -0.199 3.745 3.960 -0.025 0.000 0.236 28 G HA3 -0.199 3.745 3.960 -0.025 0.000 0.236 28 G C -0.378 174.523 174.900 0.002 0.000 0.987 28 G CA 0.096 45.186 45.100 -0.017 0.000 0.635 28 G HN 0.717 nan 8.290 nan 0.000 0.520 29 D N 0.690 121.100 120.400 0.017 0.000 2.372 29 D HA 0.450 5.075 4.640 -0.025 0.000 0.243 29 D C 0.741 177.057 176.300 0.027 0.000 1.121 29 D CA 0.102 54.118 54.000 0.027 0.000 0.898 29 D CB 0.773 41.599 40.800 0.044 0.000 1.202 29 D HN 0.106 nan 8.370 nan 0.000 0.428 30 I N 3.115 123.700 120.570 0.025 0.000 2.330 30 I HA 0.257 4.412 4.170 -0.025 0.000 0.289 30 I C -0.016 176.120 176.117 0.031 0.000 1.001 30 I CA -0.440 60.875 61.300 0.026 0.000 1.193 30 I CB 0.498 38.508 38.000 0.017 0.000 1.345 30 I HN 0.107 nan 8.210 nan 0.000 0.461 31 L N 4.635 125.882 121.223 0.040 0.000 2.342 31 L HA 0.598 4.923 4.340 -0.025 0.000 0.271 31 L C 0.274 177.163 176.870 0.031 0.000 1.008 31 L CA -0.774 54.090 54.840 0.041 0.000 0.818 31 L CB 1.761 43.856 42.059 0.061 0.000 1.296 31 L HN 0.369 nan 8.230 nan 0.000 0.427 32 T N 3.005 117.568 114.554 0.016 0.000 2.780 32 T HA 0.346 4.681 4.350 -0.025 0.000 0.294 32 T C -0.217 174.477 174.700 -0.010 0.000 0.949 32 T CA -0.229 61.870 62.100 -0.001 0.000 1.074 32 T CB 1.048 69.910 68.868 -0.010 0.000 0.910 32 T HN 0.285 nan 8.240 nan 0.000 0.501 33 L N 5.187 126.395 121.223 -0.025 0.000 2.319 33 L HA 0.372 4.697 4.340 -0.025 0.000 0.280 33 L C 0.352 177.166 176.870 -0.094 0.000 1.099 33 L CA 0.240 55.045 54.840 -0.057 0.000 0.828 33 L CB 0.160 42.157 42.059 -0.103 0.000 1.150 33 L HN 0.709 nan 8.230 nan 0.000 0.442 34 L N 3.669 124.827 121.223 -0.108 0.000 2.500 34 L HA 0.363 4.688 4.340 -0.025 0.000 0.219 34 L C 0.194 176.989 176.870 -0.124 0.000 1.057 34 L CA 0.018 54.793 54.840 -0.108 0.000 0.854 34 L CB 0.130 42.124 42.059 -0.108 0.000 1.078 34 L HN 0.684 nan 8.230 nan 0.000 0.480 35 N N -0.364 118.244 118.700 -0.154 0.000 2.578 35 N HA 0.064 4.789 4.740 -0.025 0.000 0.282 35 N C -0.584 174.790 175.510 -0.227 0.000 1.119 35 N CA 0.150 53.117 53.050 -0.139 0.000 0.948 35 N CB 1.770 40.237 38.487 -0.033 0.000 1.546 35 N HN -0.063 nan 8.380 nan 0.000 0.525 36 S N 0.639 116.093 115.700 -0.410 0.000 2.651 36 S HA 0.061 4.516 4.470 -0.025 0.000 0.246 36 S C 1.321 175.764 174.600 -0.262 0.000 1.039 36 S CA 0.217 57.925 58.200 -0.821 0.000 1.013 36 S CB -0.356 61.945 63.200 -1.498 0.000 0.861 36 S HN 0.579 nan 8.310 nan 0.000 0.485 37 T N -0.880 113.648 114.554 -0.044 0.000 2.951 37 T HA 0.025 4.360 4.350 -0.025 0.000 0.268 37 T C 0.645 175.431 174.700 0.144 0.000 1.073 37 T CA 0.591 62.719 62.100 0.046 0.000 1.134 37 T CB -0.712 68.183 68.868 0.046 0.000 0.884 37 T HN 0.478 nan 8.240 nan 0.000 0.479 38 N N 1.564 120.413 118.700 0.248 0.000 2.514 38 N HA 0.225 4.950 4.740 -0.025 0.000 0.277 38 N C 1.093 176.820 175.510 0.361 0.000 1.126 38 N CA -0.614 52.607 53.050 0.284 0.000 0.978 38 N CB 1.046 39.721 38.487 0.312 0.000 1.106 38 N HN 0.439 nan 8.380 nan 0.000 0.461 39 K N 1.296 121.828 120.400 0.219 0.000 2.296 39 K HA 0.009 4.314 4.320 -0.025 0.000 0.200 39 K C -0.081 176.510 176.600 -0.016 0.000 1.048 39 K CA 1.050 57.434 56.287 0.163 0.000 0.966 39 K CB 0.357 32.908 32.500 0.084 0.000 0.754 39 K HN 0.460 nan 8.250 nan 0.000 0.466 40 D N -0.542 119.832 120.400 -0.042 0.000 2.380 40 D HA 0.062 4.687 4.640 -0.025 0.000 0.212 40 D C -0.547 175.361 176.300 -0.654 0.000 1.021 40 D CA 0.564 54.362 54.000 -0.336 0.000 0.884 40 D CB 0.303 40.985 40.800 -0.197 0.000 1.001 40 D HN 0.174 nan 8.370 nan 0.000 0.506 41 W N 0.318 121.601 121.300 -0.028 0.000 2.830 41 W HA 0.311 4.954 4.660 -0.029 0.000 0.335 41 W C -0.924 175.892 176.519 0.494 0.000 1.043 41 W CA -0.932 56.467 57.345 0.090 0.000 1.239 41 W CB 1.152 30.635 29.460 0.039 0.000 1.378 41 W HN -0.263 nan 8.180 nan 0.000 0.456 42 W N 3.205 124.712 121.300 0.345 0.000 2.551 42 W HA 0.479 5.138 4.660 -0.003 0.000 0.330 42 W C -0.082 176.483 176.519 0.078 0.000 1.063 42 W CA -2.215 55.258 57.345 0.214 0.000 1.222 42 W CB 1.405 30.899 29.460 0.057 0.000 1.349 42 W HN 0.071 nan 8.180 nan 0.000 0.536 43 K N 2.668 123.065 120.400 -0.004 0.000 2.227 43 K HA 0.521 4.825 4.320 -0.025 0.000 0.280 43 K C -0.531 175.957 176.600 -0.188 0.000 1.041 43 K CA -0.242 55.715 56.287 -0.549 0.000 0.905 43 K CB 0.846 32.901 32.500 -0.742 0.000 1.068 43 K HN 0.367 nan 8.250 nan 0.000 0.470 44 V N 0.086 119.915 119.914 -0.142 0.000 3.102 44 V HA 0.557 4.661 4.120 -0.025 0.000 0.312 44 V C -1.155 174.912 176.094 -0.045 0.000 1.135 44 V CA -1.019 61.257 62.300 -0.040 0.000 1.022 44 V CB 1.766 33.616 31.823 0.045 0.000 1.056 44 V HN 0.895 nan 8.190 nan 0.000 0.436 45 E N 0.864 121.054 120.200 -0.018 0.000 2.176 45 E HA 0.697 5.031 4.350 -0.025 0.000 0.267 45 E C -1.776 174.832 176.600 0.014 0.000 0.893 45 E CA -0.698 55.697 56.400 -0.009 0.000 0.761 45 E CB 2.120 31.810 29.700 -0.016 0.000 1.133 45 E HN 0.727 nan 8.360 nan 0.000 0.409 46 V N 5.607 125.535 119.914 0.024 0.000 2.483 46 V HA 0.161 4.266 4.120 -0.025 0.000 0.297 46 V C 0.795 176.907 176.094 0.030 0.000 1.027 46 V CA -0.781 61.541 62.300 0.037 0.000 0.855 46 V CB 1.010 32.867 31.823 0.057 0.000 0.995 46 V HN 0.994 nan 8.190 nan 0.000 0.424 47 N N 3.691 122.406 118.700 0.025 0.000 1.435 47 N HA -0.310 4.415 4.740 -0.025 0.000 0.141 47 N C 0.928 176.447 175.510 0.014 0.000 0.311 47 N CA 2.789 55.850 53.050 0.018 0.000 1.186 47 N CB -0.327 38.171 38.487 0.019 0.000 1.415 47 N HN 0.848 nan 8.380 nan 0.000 0.421 48 D N 0.229 120.638 120.400 0.015 0.000 2.395 48 D HA 0.165 4.790 4.640 -0.025 0.000 0.213 48 D C -0.106 176.201 176.300 0.012 0.000 1.110 48 D CA 0.183 54.190 54.000 0.011 0.000 0.835 48 D CB 0.360 41.167 40.800 0.011 0.000 0.965 48 D HN 0.331 nan 8.370 nan 0.000 0.505 49 R N 0.417 120.927 120.500 0.016 0.000 2.778 49 R HA 0.517 4.842 4.340 -0.025 0.000 0.277 49 R C -0.183 176.122 176.300 0.009 0.000 0.977 49 R CA -0.590 55.521 56.100 0.018 0.000 0.950 49 R CB 2.001 32.319 30.300 0.030 0.000 1.165 49 R HN -0.101 nan 8.270 nan 0.000 0.474 50 Q N 0.127 119.927 119.800 -0.001 0.000 2.365 50 Q HA 0.696 5.021 4.340 -0.025 0.000 0.269 50 Q C -0.425 175.552 176.000 -0.038 0.000 1.061 50 Q CA -0.859 54.924 55.803 -0.033 0.000 0.816 50 Q CB 2.723 31.430 28.738 -0.052 0.000 1.325 50 Q HN 0.863 nan 8.270 nan 0.000 0.446 51 G N 0.819 109.562 108.800 -0.095 0.000 2.341 51 G HA2 0.393 4.338 3.960 -0.025 0.000 0.299 51 G HA3 0.393 4.338 3.960 -0.025 0.000 0.299 51 G C -1.944 172.843 174.900 -0.189 0.000 1.274 51 G CA -0.824 44.221 45.100 -0.091 0.000 0.853 51 G HN 0.348 nan 8.290 nan 0.000 0.493 52 F N 0.395 120.430 119.950 0.143 0.000 2.399 52 F HA 0.668 5.183 4.527 -0.019 0.000 0.334 52 F C 0.910 176.893 175.800 0.305 0.000 1.097 52 F CA -0.353 57.785 58.000 0.230 0.000 1.076 52 F CB 2.053 41.170 39.000 0.196 0.000 1.162 52 F HN 0.428 nan 8.300 nan 0.000 0.495 53 V N 0.068 120.236 119.914 0.423 0.000 3.141 53 V HA 0.711 4.816 4.120 -0.025 0.000 0.312 53 V C -2.983 172.960 176.094 -0.251 0.000 1.157 53 V CA -3.258 59.091 62.300 0.081 0.000 1.041 53 V CB 1.875 33.695 31.823 -0.006 0.000 1.071 53 V HN 0.415 nan 8.190 nan 0.000 0.441 54 P HA 0.315 nan 4.420 nan 0.000 0.271 54 P C 0.605 177.348 177.300 -0.927 0.000 1.220 54 P CA 0.426 62.683 63.100 -1.404 0.000 0.768 54 P CB 1.199 31.768 31.700 -1.886 0.000 0.848 55 A N 4.481 126.710 122.820 -0.984 0.000 1.972 55 A HA -0.139 4.166 4.320 -0.025 0.000 0.219 55 A C 2.051 179.124 177.584 -0.850 0.000 1.169 55 A CA 1.963 53.244 52.037 -1.260 0.000 0.635 55 A CB -1.424 16.548 19.000 -1.714 0.000 0.810 55 A HN 0.529 nan 8.150 nan 0.000 0.446 56 A N -1.762 120.696 122.820 -0.603 0.000 2.121 56 A HA 0.026 4.331 4.320 -0.025 0.000 0.218 56 A C 1.615 179.239 177.584 0.067 0.000 1.154 56 A CA 0.955 52.839 52.037 -0.254 0.000 0.679 56 A CB -0.553 18.354 19.000 -0.156 0.000 0.795 56 A HN 0.545 nan 8.150 nan 0.000 0.458 57 Y N -0.611 119.565 120.300 -0.205 0.000 2.490 57 Y HA 0.265 4.799 4.550 -0.026 0.000 0.281 57 Y C 0.822 176.698 175.900 -0.040 0.000 1.174 57 Y CA -0.520 57.586 58.100 0.010 0.000 1.295 57 Y CB -0.910 37.565 38.460 0.024 0.000 1.062 57 Y HN 0.225 nan 8.280 nan 0.000 0.522 58 V N -2.233 117.691 119.914 0.017 0.000 3.102 58 V HA 0.641 4.746 4.120 -0.025 0.000 0.312 58 V C -0.693 175.413 176.094 0.022 0.000 1.135 58 V CA -1.508 60.809 62.300 0.028 0.000 1.022 58 V CB 3.003 34.876 31.823 0.083 0.000 1.056 58 V HN -0.060 nan 8.190 nan 0.000 0.436 59 K N 1.859 122.298 120.400 0.064 0.000 2.426 59 K HA 0.487 4.792 4.320 -0.025 0.000 0.254 59 K C -0.616 176.056 176.600 0.121 0.000 0.936 59 K CA -0.698 55.635 56.287 0.076 0.000 0.801 59 K CB 1.944 34.458 32.500 0.024 0.000 1.139 59 K HN 0.869 nan 8.250 nan 0.000 0.424 60 K N 3.815 124.316 120.400 0.168 0.000 2.436 60 K HA 0.073 4.378 4.320 -0.025 0.000 0.275 60 K C 0.798 177.439 176.600 0.068 0.000 0.999 60 K CA 0.095 56.460 56.287 0.129 0.000 0.980 60 K CB 0.710 33.283 32.500 0.121 0.000 0.919 60 K HN 0.557 nan 8.250 nan 0.000 0.484 61 L N 1.168 122.418 121.223 0.045 0.000 2.556 61 L HA 0.089 4.414 4.340 -0.025 0.000 0.226 61 L C 0.472 177.351 176.870 0.016 0.000 1.089 61 L CA 0.174 55.029 54.840 0.026 0.000 0.864 61 L CB 0.132 42.203 42.059 0.020 0.000 1.067 61 L HN 0.607 nan 8.230 nan 0.000 0.477 62 D N 0.000 120.407 120.400 0.012 0.000 6.856 62 D HA 0.000 4.625 4.640 -0.025 0.000 0.175 62 D CA 0.000 54.002 54.000 0.004 0.000 0.868 62 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683