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 2f2w_1_A DATA FIRST_RESID 7 DATA SEQUENCE ELVLALYDYQ EKSPAEVTMK KGDILTLLNS TNKDWWKVEV NDRQGFVPAA DATA SEQUENCE YVKKLD 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.586 176.600 -0.024 0.000 1.382 7 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 7 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 8 L N 1.124 122.343 121.223 -0.007 0.000 2.334 8 L HA 0.769 5.092 4.340 -0.028 0.000 0.275 8 L C -0.047 176.841 176.870 0.031 0.000 1.036 8 L CA -1.203 53.643 54.840 0.010 0.000 0.807 8 L CB 1.549 43.614 42.059 0.009 0.000 1.231 8 L HN 0.570 nan 8.230 nan 0.000 0.438 9 V N 0.561 120.506 119.914 0.052 0.000 2.962 9 V HA 0.621 4.724 4.120 -0.028 0.000 0.313 9 V C -0.957 175.175 176.094 0.063 0.000 1.099 9 V CA -0.966 61.385 62.300 0.085 0.000 0.971 9 V CB 2.158 34.076 31.823 0.159 0.000 1.028 9 V HN 0.569 nan 8.190 nan 0.000 0.430 10 L N 3.331 124.586 121.223 0.052 0.000 2.307 10 L HA 0.914 5.237 4.340 -0.028 0.000 0.284 10 L C 0.479 177.360 176.870 0.017 0.000 1.023 10 L CA -0.300 54.553 54.840 0.023 0.000 0.810 10 L CB 1.147 43.204 42.059 -0.002 0.000 1.231 10 L HN 1.152 nan 8.230 nan 0.000 0.423 11 A N 5.851 128.681 122.820 0.018 0.000 2.396 11 A HA 0.375 4.679 4.320 -0.028 0.000 0.279 11 A C 0.771 178.314 177.584 -0.067 0.000 1.165 11 A CA -0.248 51.804 52.037 0.024 0.000 0.824 11 A CB -0.160 18.877 19.000 0.063 0.000 1.100 11 A HN 0.965 nan 8.150 nan 0.000 0.516 12 L N 1.686 122.814 121.223 -0.159 0.000 2.375 12 L HA 0.127 4.451 4.340 -0.028 0.000 0.215 12 L C -0.338 176.073 176.870 -0.764 0.000 1.108 12 L CA 0.673 55.224 54.840 -0.482 0.000 0.830 12 L CB -0.323 41.349 42.059 -0.645 0.000 0.959 12 L HN 0.733 nan 8.230 nan 0.000 0.457 13 Y N -1.802 118.462 120.300 -0.060 0.000 2.625 13 Y HA 0.335 4.869 4.550 -0.028 0.000 0.338 13 Y C -0.595 175.327 175.900 0.037 0.000 1.123 13 Y CA -1.890 56.155 58.100 -0.092 0.000 1.046 13 Y CB 0.785 39.044 38.460 -0.335 0.000 1.299 13 Y HN -0.203 nan 8.280 nan 0.000 0.464 14 D N 0.286 120.822 120.400 0.226 0.000 2.313 14 D HA 0.304 4.928 4.640 -0.028 0.000 0.247 14 D C -1.520 174.981 176.300 0.335 0.000 1.094 14 D CA 0.343 54.469 54.000 0.210 0.000 0.925 14 D CB 0.714 41.590 40.800 0.126 0.000 1.188 14 D HN 0.416 nan 8.370 nan 0.000 0.430 15 Y N 0.666 121.078 120.300 0.187 0.000 2.401 15 Y HA 0.224 4.757 4.550 -0.027 0.000 0.330 15 Y C -1.434 174.560 175.900 0.156 0.000 1.071 15 Y CA -0.858 57.374 58.100 0.220 0.000 1.049 15 Y CB 1.431 40.058 38.460 0.279 0.000 1.239 15 Y HN 0.284 nan 8.280 nan 0.000 0.437 16 Q N 5.670 125.098 119.800 -0.621 0.000 2.314 16 Q HA 0.282 4.605 4.340 -0.028 0.000 0.259 16 Q C -0.565 175.068 176.000 -0.610 0.000 0.951 16 Q CA -0.815 54.738 55.803 -0.417 0.000 0.909 16 Q CB 0.985 29.585 28.738 -0.229 0.000 1.236 16 Q HN 0.787 nan 8.270 nan 0.000 0.444 17 E N 3.438 123.502 120.200 -0.227 0.000 2.452 17 E HA -0.079 4.254 4.350 -0.028 0.000 0.261 17 E C -0.623 175.945 176.600 -0.053 0.000 0.987 17 E CA 0.388 56.767 56.400 -0.036 0.000 0.926 17 E CB 0.666 30.410 29.700 0.073 0.000 0.934 17 E HN 0.567 nan 8.360 nan 0.000 0.452 18 K N 1.437 121.853 120.400 0.025 0.000 2.483 18 K HA 0.121 4.424 4.320 -0.028 0.000 0.206 18 K C -0.356 176.250 176.600 0.010 0.000 1.086 18 K CA 0.034 56.330 56.287 0.015 0.000 1.052 18 K CB 1.017 33.545 32.500 0.046 0.000 0.904 18 K HN 0.645 nan 8.250 nan 0.000 0.557 19 S N -1.045 114.660 115.700 0.008 0.000 2.625 19 S HA 0.360 4.813 4.470 -0.028 0.000 0.271 19 S C -2.612 171.983 174.600 -0.009 0.000 1.161 19 S CA -1.123 57.060 58.200 -0.029 0.000 0.820 19 S CB 1.716 64.858 63.200 -0.098 0.000 1.137 19 S HN -0.280 nan 8.310 nan 0.000 0.470 20 P HA 0.061 nan 4.420 nan 0.000 0.218 20 P C 1.349 178.669 177.300 0.032 0.000 1.148 20 P CA 1.872 64.975 63.100 0.004 0.000 0.822 20 P CB -0.111 31.584 31.700 -0.009 0.000 0.784 21 A N -1.036 121.793 122.820 0.016 0.000 2.123 21 A HA -0.027 4.276 4.320 -0.028 0.000 0.214 21 A C 1.031 178.749 177.584 0.224 0.000 1.152 21 A CA 0.568 52.668 52.037 0.105 0.000 0.728 21 A CB -0.553 18.438 19.000 -0.015 0.000 0.814 21 A HN 0.212 nan 8.150 nan 0.000 0.464 22 E N -1.161 119.126 120.200 0.145 0.000 2.345 22 E HA 0.471 4.804 4.350 -0.028 0.000 0.259 22 E C -0.987 175.743 176.600 0.217 0.000 1.117 22 E CA -0.356 56.190 56.400 0.244 0.000 0.913 22 E CB 1.648 31.512 29.700 0.273 0.000 1.057 22 E HN 0.076 nan 8.360 nan 0.000 0.432 23 V N 0.680 120.755 119.914 0.268 0.000 3.078 23 V HA 0.348 4.452 4.120 -0.028 0.000 0.311 23 V C -0.924 175.319 176.094 0.248 0.000 1.138 23 V CA -0.417 61.999 62.300 0.195 0.000 1.007 23 V CB 2.561 34.468 31.823 0.139 0.000 1.045 23 V HN 0.698 nan 8.190 nan 0.000 0.432 24 T N 7.183 121.833 114.554 0.160 0.000 2.875 24 T HA 0.672 5.005 4.350 -0.028 0.000 0.284 24 T C -0.227 174.567 174.700 0.156 0.000 0.995 24 T CA -0.228 61.959 62.100 0.146 0.000 1.060 24 T CB 0.907 69.812 68.868 0.062 0.000 0.967 24 T HN 0.851 nan 8.240 nan 0.000 0.476 25 M N 0.815 120.528 119.600 0.188 0.000 2.618 25 M HA 0.695 5.158 4.480 -0.028 0.000 0.281 25 M C -1.796 174.590 176.300 0.143 0.000 1.267 25 M CA -1.107 54.289 55.300 0.159 0.000 0.845 25 M CB 2.318 35.029 32.600 0.186 0.000 1.732 25 M HN 0.209 nan 8.290 nan 0.000 0.461 26 K N 1.450 121.913 120.400 0.104 0.000 2.259 26 K HA 0.436 4.739 4.320 -0.028 0.000 0.252 26 K C -1.076 175.566 176.600 0.071 0.000 0.936 26 K CA -0.941 55.396 56.287 0.084 0.000 0.810 26 K CB 2.622 35.155 32.500 0.056 0.000 1.143 26 K HN 0.670 nan 8.250 nan 0.000 0.427 27 K N 0.683 121.121 120.400 0.062 0.000 2.524 27 K HA -0.083 4.221 4.320 -0.028 0.000 0.279 27 K C 0.670 177.272 176.600 0.004 0.000 0.993 27 K CA 1.569 57.868 56.287 0.021 0.000 1.030 27 K CB 0.024 32.527 32.500 0.006 0.000 0.891 27 K HN 0.818 nan 8.250 nan 0.000 0.488 28 G N 2.994 111.786 108.800 -0.014 0.000 2.217 28 G HA2 -0.213 3.730 3.960 -0.028 0.000 0.246 28 G HA3 -0.213 3.730 3.960 -0.028 0.000 0.246 28 G C -0.327 174.577 174.900 0.005 0.000 0.990 28 G CA 0.158 45.252 45.100 -0.011 0.000 0.627 28 G HN 0.731 nan 8.290 nan 0.000 0.522 29 D N 0.939 121.351 120.400 0.021 0.000 2.423 29 D HA 0.401 5.024 4.640 -0.028 0.000 0.238 29 D C 0.765 177.083 176.300 0.029 0.000 1.142 29 D CA 0.156 54.174 54.000 0.030 0.000 0.884 29 D CB 0.650 41.479 40.800 0.048 0.000 1.199 29 D HN 0.126 nan 8.370 nan 0.000 0.438 30 I N 3.311 123.897 120.570 0.026 0.000 2.312 30 I HA 0.237 4.390 4.170 -0.028 0.000 0.290 30 I C 0.171 176.307 176.117 0.031 0.000 1.008 30 I CA -0.374 60.941 61.300 0.025 0.000 1.226 30 I CB 0.286 38.296 38.000 0.016 0.000 1.371 30 I HN 0.114 nan 8.210 nan 0.000 0.468 31 L N 5.022 126.269 121.223 0.040 0.000 2.334 31 L HA 0.583 4.906 4.340 -0.028 0.000 0.270 31 L C 0.415 177.302 176.870 0.029 0.000 1.018 31 L CA -0.731 54.133 54.840 0.041 0.000 0.811 31 L CB 1.637 43.733 42.059 0.062 0.000 1.271 31 L HN 0.393 nan 8.230 nan 0.000 0.443 32 T N 2.593 117.156 114.554 0.015 0.000 2.744 32 T HA 0.343 4.676 4.350 -0.028 0.000 0.291 32 T C -0.322 174.370 174.700 -0.014 0.000 0.957 32 T CA -0.333 61.765 62.100 -0.003 0.000 1.002 32 T CB 1.036 69.897 68.868 -0.012 0.000 0.919 32 T HN 0.205 nan 8.240 nan 0.000 0.468 33 L N 5.319 126.525 121.223 -0.028 0.000 2.361 33 L HA 0.321 4.644 4.340 -0.028 0.000 0.278 33 L C 0.478 177.287 176.870 -0.101 0.000 1.113 33 L CA 0.256 55.056 54.840 -0.066 0.000 0.849 33 L CB -0.053 41.936 42.059 -0.116 0.000 1.155 33 L HN 0.715 nan 8.230 nan 0.000 0.452 34 L N 3.761 124.915 121.223 -0.115 0.000 2.388 34 L HA 0.317 4.640 4.340 -0.028 0.000 0.209 34 L C 0.381 177.172 176.870 -0.131 0.000 1.061 34 L CA 0.067 54.837 54.840 -0.116 0.000 0.834 34 L CB 0.052 42.039 42.059 -0.120 0.000 1.029 34 L HN 0.662 nan 8.230 nan 0.000 0.473 35 N N -0.353 118.251 118.700 -0.160 0.000 2.542 35 N HA 0.081 4.804 4.740 -0.028 0.000 0.288 35 N C -0.595 174.797 175.510 -0.197 0.000 1.115 35 N CA 0.126 53.099 53.050 -0.130 0.000 0.924 35 N CB 1.809 40.282 38.487 -0.022 0.000 1.526 35 N HN -0.050 nan 8.380 nan 0.000 0.515 36 S N 0.588 116.063 115.700 -0.375 0.000 2.651 36 S HA 0.050 4.503 4.470 -0.028 0.000 0.246 36 S C 1.337 175.817 174.600 -0.200 0.000 1.039 36 S CA 0.099 57.854 58.200 -0.741 0.000 1.013 36 S CB -0.343 61.976 63.200 -1.468 0.000 0.861 36 S HN 0.572 nan 8.310 nan 0.000 0.485 37 T N -0.938 113.609 114.554 -0.010 0.000 2.995 37 T HA 0.005 4.339 4.350 -0.028 0.000 0.269 37 T C 0.733 175.527 174.700 0.156 0.000 1.091 37 T CA 0.393 62.531 62.100 0.064 0.000 1.128 37 T CB -0.478 68.425 68.868 0.060 0.000 0.891 37 T HN 0.460 nan 8.240 nan 0.000 0.492 38 N N 1.674 120.533 118.700 0.264 0.000 2.479 38 N HA 0.126 4.849 4.740 -0.028 0.000 0.285 38 N C 1.011 176.745 175.510 0.374 0.000 1.075 38 N CA -0.303 52.919 53.050 0.287 0.000 0.967 38 N CB 1.636 40.312 38.487 0.314 0.000 1.137 38 N HN 0.530 nan 8.380 nan 0.000 0.472 39 K N 2.252 122.792 120.400 0.234 0.000 2.366 39 K HA 0.021 4.324 4.320 -0.028 0.000 0.198 39 K C -0.043 176.555 176.600 -0.004 0.000 1.044 39 K CA 1.054 57.447 56.287 0.176 0.000 0.973 39 K CB 0.364 32.924 32.500 0.100 0.000 0.767 39 K HN 0.417 nan 8.250 nan 0.000 0.475 40 D N -0.532 119.861 120.400 -0.012 0.000 2.380 40 D HA 0.050 4.673 4.640 -0.028 0.000 0.212 40 D C -0.471 175.495 176.300 -0.556 0.000 1.021 40 D CA 0.513 54.349 54.000 -0.274 0.000 0.884 40 D CB 0.318 41.034 40.800 -0.140 0.000 1.001 40 D HN 0.162 nan 8.370 nan 0.000 0.506 41 W N 0.362 121.653 121.300 -0.014 0.000 2.781 41 W HA 0.330 4.971 4.660 -0.032 0.000 0.333 41 W C -0.870 175.945 176.519 0.493 0.000 1.047 41 W CA -0.907 56.497 57.345 0.099 0.000 1.236 41 W CB 1.120 30.616 29.460 0.059 0.000 1.394 41 W HN -0.243 nan 8.180 nan 0.000 0.466 42 W N 3.148 124.660 121.300 0.354 0.000 2.573 42 W HA 0.468 5.127 4.660 -0.003 0.000 0.326 42 W C -0.042 176.499 176.519 0.037 0.000 1.049 42 W CA -2.269 55.206 57.345 0.216 0.000 1.220 42 W CB 1.380 30.876 29.460 0.060 0.000 1.373 42 W HN 0.090 nan 8.180 nan 0.000 0.507 43 K N 2.704 123.041 120.400 -0.105 0.000 2.234 43 K HA 0.495 4.798 4.320 -0.028 0.000 0.282 43 K C -0.464 176.002 176.600 -0.224 0.000 1.039 43 K CA -0.186 55.704 56.287 -0.662 0.000 0.928 43 K CB 0.796 32.727 32.500 -0.948 0.000 1.039 43 K HN 0.381 nan 8.250 nan 0.000 0.470 44 V N 0.135 119.953 119.914 -0.160 0.000 3.130 44 V HA 0.510 4.614 4.120 -0.028 0.000 0.310 44 V C -1.215 174.852 176.094 -0.045 0.000 1.158 44 V CA -1.040 61.231 62.300 -0.048 0.000 1.029 44 V CB 1.778 33.627 31.823 0.043 0.000 1.057 44 V HN 0.886 nan 8.190 nan 0.000 0.436 45 E N 1.122 121.310 120.200 -0.019 0.000 2.129 45 E HA 0.638 4.971 4.350 -0.028 0.000 0.268 45 E C -1.556 175.053 176.600 0.015 0.000 0.900 45 E CA -0.674 55.721 56.400 -0.009 0.000 0.755 45 E CB 1.915 31.606 29.700 -0.015 0.000 1.117 45 E HN 0.724 nan 8.360 nan 0.000 0.410 46 V N 6.898 126.828 119.914 0.027 0.000 2.328 46 V HA 0.181 4.285 4.120 -0.028 0.000 0.278 46 V C 0.913 177.025 176.094 0.031 0.000 1.021 46 V CA -0.579 61.745 62.300 0.040 0.000 0.838 46 V CB 0.505 32.365 31.823 0.061 0.000 0.999 46 V HN 0.949 nan 8.190 nan 0.000 0.447 47 N N 4.669 123.384 118.700 0.025 0.000 1.911 47 N HA -0.263 4.461 4.740 -0.028 0.000 0.160 47 N C 0.882 176.401 175.510 0.015 0.000 0.585 47 N CA 2.503 55.565 53.050 0.020 0.000 1.293 47 N CB -0.685 37.815 38.487 0.022 0.000 1.355 47 N HN 0.891 nan 8.380 nan 0.000 0.425 48 D N 1.114 121.524 120.400 0.016 0.000 2.431 48 D HA 0.169 4.792 4.640 -0.028 0.000 0.213 48 D C 0.199 176.507 176.300 0.013 0.000 1.130 48 D CA 0.073 54.080 54.000 0.012 0.000 0.834 48 D CB 0.319 41.126 40.800 0.011 0.000 0.985 48 D HN 0.397 nan 8.370 nan 0.000 0.504 49 R N 0.139 120.650 120.500 0.018 0.000 2.732 49 R HA 0.559 4.882 4.340 -0.028 0.000 0.278 49 R C -0.339 175.970 176.300 0.014 0.000 0.976 49 R CA -0.631 55.481 56.100 0.021 0.000 0.963 49 R CB 1.921 32.241 30.300 0.032 0.000 1.150 49 R HN -0.005 nan 8.270 nan 0.000 0.478 50 Q N -0.062 119.743 119.800 0.008 0.000 2.375 50 Q HA 0.677 5.000 4.340 -0.028 0.000 0.271 50 Q C -0.626 175.365 176.000 -0.016 0.000 1.074 50 Q CA -0.826 54.966 55.803 -0.019 0.000 0.808 50 Q CB 2.816 31.532 28.738 -0.037 0.000 1.327 50 Q HN 0.870 nan 8.270 nan 0.000 0.441 51 G N 0.761 109.521 108.800 -0.068 0.000 2.320 51 G HA2 0.391 4.335 3.960 -0.028 0.000 0.296 51 G HA3 0.391 4.335 3.960 -0.028 0.000 0.296 51 G C -1.961 172.864 174.900 -0.125 0.000 1.306 51 G CA -0.821 44.261 45.100 -0.031 0.000 0.836 51 G HN 0.331 nan 8.290 nan 0.000 0.517 52 F N 0.192 120.230 119.950 0.148 0.000 2.397 52 F HA 0.699 5.213 4.527 -0.021 0.000 0.331 52 F C 0.901 176.898 175.800 0.328 0.000 1.090 52 F CA -0.378 57.764 58.000 0.236 0.000 1.065 52 F CB 2.047 41.171 39.000 0.206 0.000 1.184 52 F HN 0.459 nan 8.300 nan 0.000 0.499 53 V N -0.116 120.068 119.914 0.450 0.000 3.130 53 V HA 0.681 4.784 4.120 -0.028 0.000 0.310 53 V C -3.043 172.877 176.094 -0.290 0.000 1.158 53 V CA -3.244 59.104 62.300 0.080 0.000 1.029 53 V CB 1.951 33.786 31.823 0.020 0.000 1.057 53 V HN 0.420 nan 8.190 nan 0.000 0.436 54 P HA 0.269 nan 4.420 nan 0.000 0.267 54 P C 0.743 177.521 177.300 -0.870 0.000 1.209 54 P CA 0.659 62.911 63.100 -1.413 0.000 0.763 54 P CB 1.131 31.642 31.700 -1.982 0.000 0.816 55 A N 4.873 127.146 122.820 -0.912 0.000 1.940 55 A HA -0.203 4.100 4.320 -0.028 0.000 0.219 55 A C 2.074 179.145 177.584 -0.855 0.000 1.176 55 A CA 2.135 53.434 52.037 -1.230 0.000 0.631 55 A CB -1.488 16.517 19.000 -1.657 0.000 0.814 55 A HN 0.535 nan 8.150 nan 0.000 0.446 56 A N -1.927 120.559 122.820 -0.556 0.000 2.121 56 A HA 0.019 4.323 4.320 -0.028 0.000 0.218 56 A C 1.685 179.332 177.584 0.105 0.000 1.154 56 A CA 1.060 52.970 52.037 -0.211 0.000 0.679 56 A CB -0.575 18.361 19.000 -0.106 0.000 0.795 56 A HN 0.554 nan 8.150 nan 0.000 0.458 57 Y N -0.645 119.526 120.300 -0.215 0.000 2.490 57 Y HA 0.245 4.778 4.550 -0.029 0.000 0.281 57 Y C 0.865 176.732 175.900 -0.056 0.000 1.174 57 Y CA -0.436 57.658 58.100 -0.010 0.000 1.295 57 Y CB -0.753 37.699 38.460 -0.013 0.000 1.062 57 Y HN 0.224 nan 8.280 nan 0.000 0.522 58 V N -2.072 117.855 119.914 0.022 0.000 3.001 58 V HA 0.648 4.751 4.120 -0.028 0.000 0.314 58 V C -0.715 175.391 176.094 0.020 0.000 1.099 58 V CA -1.537 60.782 62.300 0.030 0.000 0.989 58 V CB 2.848 34.730 31.823 0.099 0.000 1.040 58 V HN -0.045 nan 8.190 nan 0.000 0.434 59 K N 1.916 122.349 120.400 0.056 0.000 2.426 59 K HA 0.506 4.809 4.320 -0.028 0.000 0.254 59 K C -0.592 176.075 176.600 0.111 0.000 0.936 59 K CA -0.705 55.624 56.287 0.069 0.000 0.801 59 K CB 1.888 34.395 32.500 0.012 0.000 1.139 59 K HN 0.855 nan 8.250 nan 0.000 0.424 60 K N 4.040 124.534 120.400 0.157 0.000 2.401 60 K HA 0.072 4.375 4.320 -0.028 0.000 0.278 60 K C 0.675 177.312 176.600 0.063 0.000 1.018 60 K CA 0.088 56.448 56.287 0.121 0.000 0.981 60 K CB 0.668 33.239 32.500 0.119 0.000 0.933 60 K HN 0.563 nan 8.250 nan 0.000 0.477 61 L N 1.517 122.765 121.223 0.042 0.000 2.513 61 L HA 0.079 4.402 4.340 -0.028 0.000 0.222 61 L C 0.405 177.284 176.870 0.015 0.000 1.096 61 L CA 0.412 55.266 54.840 0.023 0.000 0.857 61 L CB 0.091 42.160 42.059 0.017 0.000 1.026 61 L HN 0.621 nan 8.230 nan 0.000 0.469 62 D N 0.000 120.408 120.400 0.013 0.000 0.000 62 D HA 0.000 4.623 4.640 -0.028 0.000 0.000 62 D CA 0.000 54.002 54.000 0.003 0.000 0.000 62 D CB 0.000 40.796 40.800 -0.007 0.000 0.000 62 D HN 0.000 nan 8.370 nan 0.000 0.000