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 3ofd_1_0 DATA FIRST_RESID 1 DATA SEQUENCE AVQQNKPTRS KRGMRRSHDA LTAVTSLSVD KTSGEKHLRH HITADGYYRG DATA SEQUENCE RKVIAK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 V N -1.150 118.763 119.914 -0.001 0.000 3.167 2 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 2 V C -0.567 175.526 176.094 -0.001 0.000 1.207 2 V CA -0.584 61.715 62.300 -0.001 0.000 1.059 2 V CB 1.018 32.841 31.823 -0.001 0.000 1.079 2 V HN 0.879 nan 8.190 nan 0.000 0.446 3 Q N 0.639 120.439 119.800 -0.001 0.000 2.436 3 Q HA -0.012 4.328 4.340 -0.000 0.000 0.326 3 Q C 0.423 176.423 176.000 -0.000 0.000 1.079 3 Q CA 0.977 56.780 55.803 -0.000 0.000 1.049 3 Q CB 0.068 28.806 28.738 0.000 0.000 1.047 3 Q HN 0.844 nan 8.270 nan 0.000 0.386 4 Q N 2.454 122.254 119.800 -0.000 0.000 2.319 4 Q HA 0.067 4.407 4.340 -0.000 0.000 0.202 4 Q C -0.801 175.200 176.000 0.000 0.000 0.896 4 Q CA 0.121 55.924 55.803 0.000 0.000 0.942 4 Q CB 0.497 29.235 28.738 -0.000 0.000 1.083 4 Q HN 0.802 nan 8.270 nan 0.000 0.510 5 N N 0.207 118.907 118.700 0.000 0.000 2.452 5 N HA 0.110 4.850 4.740 -0.000 0.000 0.277 5 N C -1.768 173.743 175.510 0.001 0.000 1.078 5 N CA -0.538 52.512 53.050 0.001 0.000 0.947 5 N CB 1.446 39.933 38.487 0.001 0.000 1.655 5 N HN -0.072 nan 8.380 nan 0.000 0.490 6 K N 3.221 123.622 120.400 0.001 0.000 2.451 6 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 6 K C -2.110 174.491 176.600 0.002 0.000 1.020 6 K CA -0.892 55.396 56.287 0.001 0.000 1.008 6 K CB 0.365 32.866 32.500 0.002 0.000 0.917 6 K HN 0.324 nan 8.250 nan 0.000 0.478 7 P HA -0.013 nan 4.420 nan 0.000 0.271 7 P C -0.613 176.689 177.300 0.003 0.000 1.238 7 P CA -0.264 62.838 63.100 0.003 0.000 0.794 7 P CB 0.484 32.185 31.700 0.003 0.000 0.959 8 T N -2.789 111.768 114.554 0.004 0.000 2.910 8 T HA 0.377 4.727 4.350 -0.000 0.000 0.279 8 T C 1.098 175.801 174.700 0.005 0.000 0.989 8 T CA -0.746 61.357 62.100 0.004 0.000 0.968 8 T CB 1.104 69.975 68.868 0.004 0.000 1.135 8 T HN 0.425 nan 8.240 nan 0.000 0.562 9 R N -0.047 120.456 120.500 0.005 0.000 2.161 9 R HA 0.152 4.492 4.340 -0.000 0.000 0.213 9 R C 2.376 178.680 176.300 0.006 0.000 1.055 9 R CA 0.841 56.945 56.100 0.005 0.000 0.996 9 R CB -0.697 29.606 30.300 0.004 0.000 0.901 9 R HN 0.504 nan 8.270 nan 0.000 0.456 10 S N 0.965 116.669 115.700 0.006 0.000 2.371 10 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 10 S C 1.847 176.453 174.600 0.010 0.000 1.029 10 S CA 1.101 59.305 58.200 0.007 0.000 0.978 10 S CB 0.009 63.212 63.200 0.006 0.000 0.833 10 S HN 0.202 nan 8.310 nan 0.000 0.466 11 K N 1.920 122.325 120.400 0.009 0.000 2.217 11 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 11 K C 2.151 178.758 176.600 0.012 0.000 1.051 11 K CA 0.842 57.135 56.287 0.011 0.000 0.952 11 K CB -0.404 32.101 32.500 0.008 0.000 0.736 11 K HN 0.393 nan 8.250 nan 0.000 0.453 12 R N -0.599 119.907 120.500 0.010 0.000 2.075 12 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 12 R C 1.990 178.299 176.300 0.015 0.000 1.126 12 R CA 1.776 57.883 56.100 0.011 0.000 0.963 12 R CB -0.631 29.674 30.300 0.009 0.000 0.858 12 R HN 0.288 nan 8.270 nan 0.000 0.435 13 G N 0.845 109.653 108.800 0.014 0.000 2.404 13 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 13 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 13 G C 1.504 176.419 174.900 0.025 0.000 1.174 13 G CA 0.677 45.787 45.100 0.017 0.000 0.780 13 G HN 0.221 nan 8.290 nan 0.000 0.537 14 M N -0.052 119.563 119.600 0.025 0.000 2.144 14 M HA -0.108 4.372 4.480 -0.000 0.000 0.260 14 M C 2.565 178.896 176.300 0.051 0.000 1.067 14 M CA 1.476 56.797 55.300 0.036 0.000 1.095 14 M CB -0.192 32.425 32.600 0.028 0.000 1.365 14 M HN 0.222 nan 8.290 nan 0.000 0.406 15 R N 0.127 120.649 120.500 0.036 0.000 2.235 15 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 15 R C 1.781 178.109 176.300 0.047 0.000 1.059 15 R CA 1.091 57.211 56.100 0.033 0.000 0.997 15 R CB 0.137 30.447 30.300 0.017 0.000 0.884 15 R HN 0.333 nan 8.270 nan 0.000 0.462 16 R N -0.453 120.076 120.500 0.049 0.000 2.206 16 R HA 0.044 4.384 4.340 -0.000 0.000 0.198 16 R C 2.243 178.584 176.300 0.068 0.000 0.986 16 R CA 0.799 56.929 56.100 0.050 0.000 1.029 16 R CB 0.167 30.485 30.300 0.030 0.000 0.966 16 R HN 0.243 nan 8.270 nan 0.000 0.487 17 S N 1.085 116.825 115.700 0.068 0.000 2.426 17 S HA -0.318 4.152 4.470 -0.000 0.000 0.253 17 S C 1.487 176.093 174.600 0.010 0.000 1.104 17 S CA 1.639 59.859 58.200 0.035 0.000 1.158 17 S CB -0.995 62.230 63.200 0.041 0.000 1.043 17 S HN 0.457 nan 8.310 nan 0.000 0.443 18 H N 1.502 120.572 119.070 -0.000 0.000 2.562 18 H HA 0.095 4.651 4.556 -0.000 0.000 0.274 18 H C 0.196 175.524 175.328 -0.000 0.000 1.038 18 H CA 0.919 56.967 56.048 -0.000 0.000 1.161 18 H CB -0.124 29.638 29.762 -0.000 0.000 1.318 18 H HN 0.567 nan 8.280 nan 0.000 0.617 19 D N 0.032 120.479 120.400 0.078 0.000 2.398 19 D HA 0.112 4.752 4.640 -0.000 0.000 0.210 19 D C 0.983 177.295 176.300 0.021 0.000 1.094 19 D CA -0.108 53.920 54.000 0.048 0.000 0.839 19 D CB 0.250 41.074 40.800 0.040 0.000 0.963 19 D HN 0.192 nan 8.370 nan 0.000 0.506 20 A N 1.144 123.966 122.820 0.003 0.000 2.584 20 A HA 0.054 4.374 4.320 -0.000 0.000 0.239 20 A C 1.056 178.639 177.584 -0.002 0.000 1.043 20 A CA 0.173 52.204 52.037 -0.009 0.000 0.756 20 A CB 0.136 19.118 19.000 -0.030 0.000 0.963 20 A HN 0.189 nan 8.150 nan 0.000 0.511 21 L N 1.195 122.418 121.223 -0.001 0.000 2.557 21 L HA 0.378 4.718 4.340 -0.000 0.000 0.153 21 L C 1.243 178.112 176.870 -0.001 0.000 1.415 21 L CA 0.909 55.750 54.840 0.002 0.000 2.707 21 L CB -0.091 41.969 42.059 0.003 0.000 2.796 21 L HN 0.868 nan 8.230 nan 0.000 0.799 22 T N -1.887 112.666 114.554 -0.001 0.000 2.886 22 T HA 0.572 4.922 4.350 -0.000 0.000 0.330 22 T C -0.879 173.819 174.700 -0.004 0.000 1.488 22 T CA -0.192 61.906 62.100 -0.003 0.000 1.054 22 T CB 1.235 70.102 68.868 -0.002 0.000 1.348 22 T HN 0.613 nan 8.240 nan 0.000 0.489 23 A N 1.791 124.607 122.820 -0.006 0.000 2.260 23 A HA 0.688 5.008 4.320 -0.000 0.000 0.278 23 A C 1.222 178.802 177.584 -0.007 0.000 1.269 23 A CA 0.176 52.210 52.037 -0.006 0.000 0.824 23 A CB -0.097 18.899 19.000 -0.008 0.000 1.238 23 A HN 0.987 nan 8.150 nan 0.000 0.507 24 V N -1.672 118.237 119.914 -0.009 0.000 3.455 24 V HA 0.129 4.249 4.120 -0.000 0.000 0.250 24 V C 0.462 176.543 176.094 -0.021 0.000 1.230 24 V CA 1.111 63.403 62.300 -0.014 0.000 1.105 24 V CB -0.649 31.168 31.823 -0.010 0.000 0.850 24 V HN 1.118 nan 8.190 nan 0.000 0.461 25 T N 0.758 115.301 114.554 -0.017 0.000 4.200 25 T HA -0.166 4.184 4.350 -0.000 0.000 0.353 25 T C 0.180 174.865 174.700 -0.025 0.000 0.755 25 T CA 0.331 62.419 62.100 -0.020 0.000 1.985 25 T CB -2.063 66.792 68.868 -0.021 0.000 1.847 25 T HN 0.781 nan 8.240 nan 0.000 0.900 26 S N -0.843 114.844 115.700 -0.020 0.000 3.716 26 S HA -0.016 4.454 4.470 -0.000 0.000 0.741 26 S C -0.106 174.471 174.600 -0.037 0.000 1.683 26 S CA 0.022 58.209 58.200 -0.021 0.000 1.667 26 S CB -0.176 63.012 63.200 -0.021 0.000 0.373 26 S HN 0.745 nan 8.310 nan 0.000 0.933 27 L N 0.630 121.833 121.223 -0.033 0.000 2.309 27 L HA 0.782 5.122 4.340 -0.000 0.000 0.261 27 L C 0.870 177.706 176.870 -0.057 0.000 1.021 27 L CA -0.586 54.218 54.840 -0.060 0.000 0.823 27 L CB 1.535 43.583 42.059 -0.018 0.000 1.366 27 L HN 1.055 nan 8.230 nan 0.000 0.423 28 S N -0.166 115.461 115.700 -0.123 0.000 2.690 28 S HA 0.805 5.275 4.470 -0.000 0.000 0.285 28 S C -0.309 174.364 174.600 0.122 0.000 1.135 28 S CA -0.656 57.509 58.200 -0.060 0.000 1.020 28 S CB 2.083 65.202 63.200 -0.136 0.000 1.159 28 S HN 0.504 nan 8.310 nan 0.000 0.534 29 V N 0.484 120.512 119.914 0.189 0.000 2.891 29 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 29 V C -1.662 174.514 176.094 0.137 0.000 1.171 29 V CA -0.761 61.670 62.300 0.219 0.000 0.943 29 V CB 1.859 33.733 31.823 0.084 0.000 1.037 29 V HN 1.056 nan 8.190 nan 0.000 0.427 30 D N 4.412 124.827 120.400 0.023 0.000 2.455 30 D HA 0.143 4.783 4.640 -0.000 0.000 0.241 30 D C 1.239 177.513 176.300 -0.044 0.000 1.138 30 D CA 0.384 54.362 54.000 -0.037 0.000 0.877 30 D CB 1.543 42.289 40.800 -0.089 0.000 1.187 30 D HN 0.668 nan 8.370 nan 0.000 0.451 31 K N 1.612 121.993 120.400 -0.031 0.000 2.113 31 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 31 K C 1.839 178.405 176.600 -0.057 0.000 1.047 31 K CA 1.458 57.724 56.287 -0.035 0.000 0.928 31 K CB -0.305 32.181 32.500 -0.023 0.000 0.716 31 K HN 0.420 nan 8.250 nan 0.000 0.446 32 T N 1.099 115.613 114.554 -0.066 0.000 2.502 32 T HA -0.143 4.207 4.350 -0.000 0.000 0.258 32 T C 1.704 176.267 174.700 -0.227 0.000 1.146 32 T CA 1.467 63.496 62.100 -0.117 0.000 1.208 32 T CB -0.223 68.593 68.868 -0.086 0.000 0.864 32 T HN 0.166 nan 8.240 nan 0.000 0.402 33 S N -0.427 115.045 115.700 -0.381 0.000 2.206 33 S HA 0.505 4.975 4.470 -0.000 0.000 0.233 33 S C 1.296 175.786 174.600 -0.182 0.000 1.255 33 S CA -0.014 57.969 58.200 -0.362 0.000 1.010 33 S CB 0.055 62.937 63.200 -0.530 0.000 0.970 33 S HN 0.681 nan 8.310 nan 0.000 0.437 34 G N 0.485 109.200 108.800 -0.141 0.000 5.021 34 G HA2 0.322 4.282 3.960 -0.000 0.000 0.254 34 G HA3 0.322 4.282 3.960 -0.000 0.000 0.254 34 G C -0.970 173.910 174.900 -0.034 0.000 0.932 34 G CA -0.325 44.734 45.100 -0.068 0.000 0.743 34 G HN 0.433 nan 8.290 nan 0.000 0.441 35 E N 1.767 121.943 120.200 -0.040 0.000 2.167 35 E HA 0.259 4.609 4.350 -0.000 0.000 0.284 35 E C -0.154 176.509 176.600 0.104 0.000 1.016 35 E CA -0.581 55.827 56.400 0.012 0.000 0.817 35 E CB 1.184 30.878 29.700 -0.010 0.000 1.080 35 E HN 0.394 nan 8.360 nan 0.000 0.397 36 K N 4.282 124.752 120.400 0.116 0.000 2.336 36 K HA 0.089 4.409 4.320 -0.000 0.000 0.290 36 K C -0.151 176.596 176.600 0.244 0.000 1.067 36 K CA -0.338 56.046 56.287 0.162 0.000 0.962 36 K CB 0.044 32.594 32.500 0.084 0.000 1.008 36 K HN 0.552 nan 8.250 nan 0.000 0.467 37 H N 2.159 121.299 119.070 0.116 0.000 2.731 37 H HA 0.325 4.881 4.556 -0.000 0.000 0.368 37 H C -0.475 174.961 175.328 0.180 0.000 1.168 37 H CA -1.482 54.711 56.048 0.241 0.000 1.181 37 H CB 0.695 30.655 29.762 0.330 0.000 1.743 37 H HN 0.430 nan 8.280 nan 0.000 0.547 38 L N 1.780 122.999 121.223 -0.006 0.000 2.540 38 L HA 0.104 4.444 4.340 -0.000 0.000 0.276 38 L C 1.310 177.772 176.870 -0.680 0.000 1.212 38 L CA 0.108 54.625 54.840 -0.538 0.000 0.893 38 L CB 0.101 41.653 42.059 -0.845 0.000 1.138 38 L HN 0.458 nan 8.230 nan 0.000 0.491 39 R N 1.872 122.116 120.500 -0.426 0.000 2.570 39 R HA 0.020 4.360 4.340 -0.000 0.000 0.277 39 R C 0.048 176.279 176.300 -0.115 0.000 1.039 39 R CA 0.275 56.174 56.100 -0.334 0.000 1.065 39 R CB -0.055 30.107 30.300 -0.230 0.000 0.964 39 R HN 0.667 nan 8.270 nan 0.000 0.428 40 H N -0.354 118.734 119.070 0.029 0.000 2.976 40 H HA -0.205 4.351 4.556 -0.000 0.000 0.273 40 H C -0.613 174.930 175.328 0.357 0.000 1.259 40 H CA 1.282 57.441 56.048 0.186 0.000 1.122 40 H CB -1.511 28.300 29.762 0.080 0.000 1.298 40 H HN 0.792 nan 8.280 nan 0.000 0.379 41 H N -1.812 117.507 119.070 0.416 0.000 2.928 41 H HA 0.532 5.088 4.556 -0.000 0.000 0.285 41 H C -0.986 174.534 175.328 0.320 0.000 1.438 41 H CA -1.482 54.734 56.048 0.279 0.000 1.176 41 H CB 0.526 30.384 29.762 0.160 0.000 1.864 41 H HN 0.031 nan 8.280 nan 0.000 0.567 42 I N 2.572 123.018 120.570 -0.206 0.000 2.385 42 I HA 0.201 4.371 4.170 -0.000 0.000 0.294 42 I C 1.222 177.131 176.117 -0.345 0.000 0.988 42 I CA 0.017 61.159 61.300 -0.264 0.000 1.265 42 I CB 1.230 39.048 38.000 -0.304 0.000 1.388 42 I HN 0.873 nan 8.210 nan 0.000 0.480 43 T N 2.832 117.297 114.554 -0.149 0.000 2.788 43 T HA 0.361 4.711 4.350 -0.000 0.000 0.287 43 T C 1.265 175.925 174.700 -0.068 0.000 1.007 43 T CA 0.013 62.059 62.100 -0.090 0.000 1.005 43 T CB 0.934 69.766 68.868 -0.061 0.000 1.012 43 T HN 0.608 nan 8.240 nan 0.000 0.530 44 A N 0.298 123.110 122.820 -0.012 0.000 2.015 44 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 44 A C 1.716 179.304 177.584 0.007 0.000 1.163 44 A CA 1.355 53.389 52.037 -0.005 0.000 0.646 44 A CB -0.787 18.225 19.000 0.020 0.000 0.806 44 A HN 0.865 nan 8.150 nan 0.000 0.448 45 D N -1.872 118.561 120.400 0.056 0.000 2.339 45 D HA 0.334 4.974 4.640 -0.000 0.000 0.217 45 D C 1.275 177.548 176.300 -0.044 0.000 1.050 45 D CA 1.132 55.187 54.000 0.091 0.000 0.856 45 D CB 0.333 41.298 40.800 0.275 0.000 0.922 45 D HN 0.512 nan 8.370 nan 0.000 0.518 46 G N -0.479 108.272 108.800 -0.081 0.000 2.175 46 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 46 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 46 G C 0.027 174.776 174.900 -0.251 0.000 0.982 46 G CA -0.312 44.668 45.100 -0.200 0.000 0.641 46 G HN 0.300 nan 8.290 nan 0.000 0.527 47 Y N -1.246 119.020 120.300 -0.057 0.000 2.295 47 Y HA 0.595 5.145 4.550 -0.000 0.000 0.331 47 Y C 1.313 177.238 175.900 0.040 0.000 1.311 47 Y CA 0.554 58.638 58.100 -0.027 0.000 1.430 47 Y CB 0.732 39.155 38.460 -0.061 0.000 1.339 47 Y HN 0.138 nan 8.280 nan 0.000 0.552 48 Y N -0.273 120.062 120.300 0.059 0.000 3.211 48 Y HA 0.269 4.819 4.550 -0.000 0.000 0.149 48 Y C -0.368 175.560 175.900 0.047 0.000 0.903 48 Y CA -0.568 57.544 58.100 0.020 0.000 1.888 48 Y CB 0.880 39.361 38.460 0.036 0.000 1.355 48 Y HN 0.461 nan 8.280 nan 0.000 0.280 49 R N 0.509 121.017 120.500 0.014 0.000 2.984 49 R HA 0.392 4.732 4.340 -0.000 0.000 0.252 49 R C 0.057 176.357 176.300 -0.001 0.000 1.842 49 R CA -0.042 56.006 56.100 -0.087 0.000 1.389 49 R CB 0.616 30.759 30.300 -0.262 0.000 1.454 49 R HN 0.557 nan 8.270 nan 0.000 0.578 50 G N 2.285 111.105 108.800 0.034 0.000 2.249 50 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.273 50 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.273 50 G C -0.312 174.633 174.900 0.074 0.000 1.036 50 G CA 0.483 45.611 45.100 0.047 0.000 0.824 50 G HN 0.600 nan 8.290 nan 0.000 0.504 51 R N -0.847 119.724 120.500 0.117 0.000 2.626 51 R HA 0.635 4.975 4.340 -0.000 0.000 0.274 51 R C -0.857 175.509 176.300 0.111 0.000 1.031 51 R CA -1.020 55.147 56.100 0.112 0.000 0.898 51 R CB 1.887 32.267 30.300 0.134 0.000 1.222 51 R HN 0.043 nan 8.270 nan 0.000 0.455 52 K N 3.424 123.833 120.400 0.015 0.000 2.613 52 K HA 0.259 4.579 4.320 -0.000 0.000 0.248 52 K C -0.176 176.329 176.600 -0.157 0.000 0.959 52 K CA -0.244 55.945 56.287 -0.164 0.000 0.855 52 K CB 1.657 34.024 32.500 -0.221 0.000 1.143 52 K HN 0.539 nan 8.250 nan 0.000 0.437 53 V N 3.416 123.221 119.914 -0.182 0.000 4.825 53 V HA 0.331 4.451 4.120 -0.000 0.000 0.171 53 V C 2.220 178.222 176.094 -0.153 0.000 1.220 53 V CA 0.141 62.361 62.300 -0.133 0.000 1.426 53 V CB -1.287 30.472 31.823 -0.106 0.000 1.936 53 V HN 0.759 nan 8.190 nan 0.000 0.388 54 I N 0.676 121.163 120.570 -0.137 0.000 4.681 54 I HA -0.156 4.014 4.170 -0.000 0.000 0.068 54 I C 1.685 177.730 176.117 -0.119 0.000 0.661 54 I CA 2.890 64.121 61.300 -0.115 0.000 0.815 54 I CB -1.323 36.612 38.000 -0.109 0.000 0.707 54 I HN 0.959 nan 8.210 nan 0.000 0.304 55 A N -1.642 121.106 122.820 -0.120 0.000 2.011 55 A HA 0.137 4.457 4.320 -0.000 0.000 0.183 55 A C 0.725 178.266 177.584 -0.073 0.000 2.000 55 A CA -0.366 51.611 52.037 -0.100 0.000 1.623 55 A CB -0.555 18.405 19.000 -0.067 0.000 1.510 55 A HN 0.512 nan 8.150 nan 0.000 0.297 56 K N 0.000 120.365 120.400 -0.059 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.266 56.287 -0.036 0.000 0.000 56 K CB 0.000 32.481 32.500 -0.032 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000