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 3orb_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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 V N 3.852 123.767 119.914 0.002 0.000 2.969 2 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 2 V C -0.216 175.879 176.094 0.002 0.000 1.192 2 V CA -0.254 62.047 62.300 0.002 0.000 0.962 2 V CB 2.093 33.917 31.823 0.002 0.000 1.045 2 V HN 1.565 nan 8.190 nan 0.000 0.428 3 Q N 4.404 124.206 119.800 0.003 0.000 2.375 3 Q HA -0.049 4.291 4.340 -0.000 0.000 0.344 3 Q C 0.039 176.040 176.000 0.002 0.000 1.169 3 Q CA 0.756 56.560 55.803 0.003 0.000 1.035 3 Q CB 0.552 29.292 28.738 0.003 0.000 1.222 3 Q HN 0.806 nan 8.270 nan 0.000 0.412 4 Q N 1.184 120.986 119.800 0.002 0.000 2.349 4 Q HA 0.040 4.380 4.340 -0.000 0.000 0.209 4 Q C -0.436 175.565 176.000 0.002 0.000 0.920 4 Q CA 0.696 56.500 55.803 0.002 0.000 0.901 4 Q CB 0.573 29.312 28.738 0.002 0.000 1.021 4 Q HN 0.721 nan 8.270 nan 0.000 0.519 5 N N 0.611 119.312 118.700 0.002 0.000 2.238 5 N HA 0.179 4.919 4.740 -0.000 0.000 0.302 5 N C -1.314 174.198 175.510 0.002 0.000 1.072 5 N CA -0.732 52.320 53.050 0.002 0.000 0.792 5 N CB 1.631 40.119 38.487 0.002 0.000 1.425 5 N HN -0.104 nan 8.380 nan 0.000 0.478 6 K N 1.421 121.823 120.400 0.002 0.000 2.484 6 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 6 K C -2.151 174.451 176.600 0.002 0.000 1.013 6 K CA -0.788 55.501 56.287 0.002 0.000 1.029 6 K CB 0.106 32.607 32.500 0.002 0.000 0.902 6 K HN 0.371 nan 8.250 nan 0.000 0.481 7 P HA 0.083 nan 4.420 nan 0.000 0.276 7 P C -0.993 176.309 177.300 0.003 0.000 1.244 7 P CA -0.532 62.570 63.100 0.003 0.000 0.801 7 P CB 0.919 32.622 31.700 0.004 0.000 1.006 8 T N -1.151 113.404 114.554 0.002 0.000 2.899 8 T HA 0.117 4.467 4.350 -0.000 0.000 0.295 8 T C 1.357 176.058 174.700 0.001 0.000 1.033 8 T CA -0.704 61.397 62.100 0.001 0.000 1.084 8 T CB 0.753 69.622 68.868 0.001 0.000 0.979 8 T HN 0.449 nan 8.240 nan 0.000 0.532 9 R N 1.408 121.908 120.500 0.000 0.000 2.127 9 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 9 R C 2.111 178.410 176.300 -0.002 0.000 1.134 9 R CA 1.982 58.082 56.100 -0.001 0.000 0.975 9 R CB -1.424 28.875 30.300 -0.001 0.000 0.865 9 R HN 0.662 nan 8.270 nan 0.000 0.447 10 S N 1.026 116.724 115.700 -0.002 0.000 2.359 10 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 10 S C 1.981 176.579 174.600 -0.002 0.000 1.039 10 S CA 1.968 60.166 58.200 -0.003 0.000 1.042 10 S CB -0.206 62.992 63.200 -0.003 0.000 0.915 10 S HN 0.450 nan 8.310 nan 0.000 0.439 11 K N 1.293 121.693 120.400 0.001 0.000 2.148 11 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 11 K C 2.330 178.933 176.600 0.005 0.000 1.050 11 K CA 1.205 57.495 56.287 0.003 0.000 0.942 11 K CB -0.458 32.045 32.500 0.005 0.000 0.724 11 K HN 0.440 nan 8.250 nan 0.000 0.446 12 R N -0.426 120.076 120.500 0.003 0.000 2.097 12 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 12 R C 2.166 178.466 176.300 0.001 0.000 1.135 12 R CA 2.069 58.171 56.100 0.004 0.000 0.934 12 R CB -0.987 29.315 30.300 0.002 0.000 0.846 12 R HN 0.363 nan 8.270 nan 0.000 0.431 13 G N 1.145 109.942 108.800 -0.004 0.000 2.529 13 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 13 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 13 G C 1.541 176.430 174.900 -0.018 0.000 1.177 13 G CA 1.352 46.445 45.100 -0.012 0.000 0.773 13 G HN 0.290 nan 8.290 nan 0.000 0.573 14 M N -0.098 119.494 119.600 -0.013 0.000 2.065 14 M HA -0.101 4.379 4.480 -0.000 0.000 0.259 14 M C 2.606 178.904 176.300 -0.002 0.000 1.069 14 M CA 1.874 57.164 55.300 -0.016 0.000 1.110 14 M CB -0.701 31.898 32.600 -0.002 0.000 1.328 14 M HN 0.242 nan 8.290 nan 0.000 0.405 15 R N 0.915 121.427 120.500 0.019 0.000 2.119 15 R HA -0.165 4.175 4.340 -0.000 0.000 0.246 15 R C 1.975 178.307 176.300 0.053 0.000 1.146 15 R CA 1.736 57.863 56.100 0.045 0.000 0.962 15 R CB -0.155 30.164 30.300 0.032 0.000 0.863 15 R HN 0.364 nan 8.270 nan 0.000 0.442 16 R N 0.313 120.824 120.500 0.019 0.000 2.323 16 R HA -0.019 4.321 4.340 -0.000 0.000 0.198 16 R C 2.124 178.408 176.300 -0.026 0.000 0.988 16 R CA 0.775 56.882 56.100 0.013 0.000 1.041 16 R CB 0.007 30.307 30.300 0.001 0.000 0.926 16 R HN 0.361 nan 8.270 nan 0.000 0.476 17 S N 0.660 116.302 115.700 -0.095 0.000 2.400 17 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 17 S C 1.336 175.724 174.600 -0.354 0.000 1.025 17 S CA 0.952 58.996 58.200 -0.260 0.000 0.993 17 S CB -0.234 62.747 63.200 -0.364 0.000 0.808 17 S HN 0.463 nan 8.310 nan 0.000 0.478 18 H N -0.028 119.042 119.070 0.001 0.000 2.529 18 H HA 0.276 4.832 4.556 -0.000 0.000 0.277 18 H C 0.337 175.666 175.328 0.001 0.000 1.004 18 H CA 0.205 56.253 56.048 0.001 0.000 1.167 18 H CB -0.058 29.705 29.762 0.002 0.000 1.445 18 H HN 0.429 nan 8.280 nan 0.000 0.554 19 D N 1.261 121.704 120.400 0.072 0.000 2.363 19 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 19 D C 1.008 177.325 176.300 0.028 0.000 1.020 19 D CA 0.061 54.090 54.000 0.048 0.000 0.892 19 D CB 0.166 40.984 40.800 0.030 0.000 0.900 19 D HN 0.313 nan 8.370 nan 0.000 0.531 20 A N 0.286 123.119 122.820 0.022 0.000 2.371 20 A HA 0.425 4.745 4.320 -0.000 0.000 0.257 20 A C 0.395 177.988 177.584 0.016 0.000 1.089 20 A CA -0.370 51.674 52.037 0.011 0.000 0.794 20 A CB 0.399 19.400 19.000 0.001 0.000 1.029 20 A HN 0.155 nan 8.150 nan 0.000 0.488 21 L N 0.643 121.872 121.223 0.010 0.000 2.468 21 L HA 0.375 4.715 4.340 -0.000 0.000 0.254 21 L C 0.647 177.522 176.870 0.008 0.000 1.171 21 L CA -0.259 54.587 54.840 0.010 0.000 0.809 21 L CB 0.619 42.681 42.059 0.006 0.000 1.155 21 L HN 0.638 nan 8.230 nan 0.000 0.473 22 T N 0.829 115.388 114.554 0.007 0.000 2.794 22 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 22 T C 0.011 174.711 174.700 0.001 0.000 0.987 22 T CA -0.544 61.559 62.100 0.006 0.000 0.993 22 T CB 1.554 70.427 68.868 0.009 0.000 0.939 22 T HN 0.672 nan 8.240 nan 0.000 0.449 23 A N 3.077 125.896 122.820 -0.001 0.000 2.483 23 A HA 0.367 4.687 4.320 -0.000 0.000 0.238 23 A C 1.502 179.081 177.584 -0.008 0.000 1.070 23 A CA -0.403 51.631 52.037 -0.006 0.000 0.770 23 A CB 0.053 19.049 19.000 -0.006 0.000 1.008 23 A HN 0.747 nan 8.150 nan 0.000 0.497 24 V N 1.930 121.836 119.914 -0.014 0.000 2.231 24 V HA -0.145 3.975 4.120 -0.000 0.000 0.240 24 V C 2.273 178.356 176.094 -0.019 0.000 1.039 24 V CA 2.885 65.174 62.300 -0.019 0.000 0.998 24 V CB -1.986 29.820 31.823 -0.028 0.000 0.639 24 V HN 1.934 nan 8.190 nan 0.000 0.451 25 T N -3.331 111.209 114.554 -0.024 0.000 11.216 25 T HA -0.371 3.979 4.350 -0.000 0.000 0.398 25 T C 1.083 175.763 174.700 -0.034 0.000 1.598 25 T CA 1.620 63.705 62.100 -0.025 0.000 2.576 25 T CB -2.102 66.757 68.868 -0.016 0.000 2.740 25 T HN 0.406 nan 8.240 nan 0.000 0.942 26 S N 2.215 117.895 115.700 -0.034 0.000 2.763 26 S HA 0.580 5.050 4.470 -0.000 0.000 0.237 26 S C 0.617 175.173 174.600 -0.073 0.000 0.966 26 S CA -0.090 58.086 58.200 -0.039 0.000 1.017 26 S CB -0.704 62.488 63.200 -0.013 0.000 0.780 26 S HN 0.789 nan 8.310 nan 0.000 0.476 27 L N -0.880 120.286 121.223 -0.095 0.000 2.322 27 L HA 0.871 5.211 4.340 -0.000 0.000 0.269 27 L C -0.411 176.340 176.870 -0.198 0.000 1.012 27 L CA -0.639 54.107 54.840 -0.157 0.000 0.815 27 L CB 2.001 43.983 42.059 -0.128 0.000 1.295 27 L HN 0.043 nan 8.230 nan 0.000 0.438 28 S N 0.632 116.121 115.700 -0.351 0.000 2.806 28 S HA 0.789 5.258 4.470 -0.000 0.000 0.306 28 S C -0.671 173.746 174.600 -0.307 0.000 1.167 28 S CA -0.763 57.250 58.200 -0.312 0.000 0.847 28 S CB 1.837 64.852 63.200 -0.308 0.000 1.216 28 S HN 0.532 nan 8.310 nan 0.000 0.532 29 V N 1.088 120.920 119.914 -0.137 0.000 2.769 29 V HA 0.467 4.587 4.120 -0.000 0.000 0.312 29 V C -0.634 175.505 176.094 0.075 0.000 1.058 29 V CA -0.667 61.619 62.300 -0.024 0.000 0.952 29 V CB 1.797 33.606 31.823 -0.024 0.000 1.019 29 V HN 0.954 nan 8.190 nan 0.000 0.445 30 D N 1.769 122.251 120.400 0.136 0.000 2.308 30 D HA 0.211 4.851 4.640 -0.000 0.000 0.251 30 D C 1.268 177.565 176.300 -0.004 0.000 1.127 30 D CA -0.254 53.802 54.000 0.093 0.000 0.876 30 D CB 1.252 42.075 40.800 0.039 0.000 1.176 30 D HN 0.620 nan 8.370 nan 0.000 0.446 31 K N 1.002 121.394 120.400 -0.013 0.000 2.103 31 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 31 K C 1.228 177.790 176.600 -0.065 0.000 1.048 31 K CA 1.268 57.535 56.287 -0.034 0.000 0.930 31 K CB -0.208 32.276 32.500 -0.027 0.000 0.716 31 K HN 0.272 nan 8.250 nan 0.000 0.444 32 T N 0.182 114.675 114.554 -0.101 0.000 3.044 32 T HA 0.018 4.368 4.350 -0.000 0.000 0.255 32 T C 0.833 175.361 174.700 -0.286 0.000 1.073 32 T CA 0.549 62.554 62.100 -0.159 0.000 1.125 32 T CB 0.188 68.979 68.868 -0.128 0.000 0.908 32 T HN 0.489 nan 8.240 nan 0.000 0.480 33 S N -0.609 114.889 115.700 -0.338 0.000 2.704 33 S HA 0.714 5.184 4.470 -0.000 0.000 0.296 33 S C 1.350 175.858 174.600 -0.154 0.000 1.138 33 S CA -0.364 57.637 58.200 -0.331 0.000 0.875 33 S CB 1.296 64.144 63.200 -0.587 0.000 1.151 33 S HN 0.097 nan 8.310 nan 0.000 0.500 34 G N 0.321 109.059 108.800 -0.104 0.000 2.666 34 G HA2 0.033 3.993 3.960 -0.000 0.000 0.215 34 G HA3 0.033 3.993 3.960 -0.000 0.000 0.215 34 G C -0.160 174.731 174.900 -0.016 0.000 1.294 34 G CA 0.649 45.722 45.100 -0.046 0.000 0.811 34 G HN 0.935 nan 8.290 nan 0.000 0.594 35 E N 0.808 121.013 120.200 0.008 0.000 1.584 35 E HA -0.146 4.204 4.350 -0.000 0.000 0.331 35 E C 0.113 176.777 176.600 0.106 0.000 1.658 35 E CA 0.906 57.344 56.400 0.065 0.000 1.227 35 E CB -0.278 29.468 29.700 0.076 0.000 0.584 35 E HN 0.577 nan 8.360 nan 0.000 0.347 36 K N 1.623 122.071 120.400 0.079 0.000 2.117 36 K HA 0.473 4.793 4.320 -0.000 0.000 0.240 36 K C 0.372 177.066 176.600 0.158 0.000 1.031 36 K CA -0.222 56.092 56.287 0.046 0.000 0.909 36 K CB 0.564 33.060 32.500 -0.006 0.000 1.097 36 K HN 0.713 nan 8.250 nan 0.000 0.492 37 H N -2.882 116.207 119.070 0.031 0.000 2.984 37 H HA 0.232 4.788 4.556 -0.000 0.000 0.298 37 H C -1.490 173.856 175.328 0.030 0.000 1.378 37 H CA -0.970 55.110 56.048 0.052 0.000 1.241 37 H CB -0.047 29.783 29.762 0.114 0.000 1.894 37 H HN 0.285 nan 8.280 nan 0.000 0.511 38 L N 1.994 123.284 121.223 0.113 0.000 2.455 38 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 38 L C 1.191 178.197 176.870 0.226 0.000 1.174 38 L CA -0.355 54.485 54.840 0.000 0.000 0.869 38 L CB 0.346 42.231 42.059 -0.290 0.000 1.130 38 L HN 0.627 nan 8.230 nan 0.000 0.474 39 R N 2.354 122.896 120.500 0.069 0.000 2.538 39 R HA -0.149 4.191 4.340 -0.000 0.000 0.273 39 R C 0.223 176.722 176.300 0.332 0.000 0.967 39 R CA 0.658 56.804 56.100 0.075 0.000 1.101 39 R CB -0.161 30.085 30.300 -0.090 0.000 0.908 39 R HN 0.782 nan 8.270 nan 0.000 0.411 40 H N -0.704 118.662 119.070 0.494 0.000 3.109 40 H HA -0.203 4.353 4.556 -0.000 0.000 0.245 40 H C -0.932 174.575 175.328 0.298 0.000 1.187 40 H CA 1.072 57.408 56.048 0.479 0.000 1.136 40 H CB -1.448 28.483 29.762 0.282 0.000 1.243 40 H HN 0.664 nan 8.280 nan 0.000 0.328 41 H N -0.671 118.612 119.070 0.356 0.000 2.538 41 H HA 0.324 4.880 4.556 -0.000 0.000 0.353 41 H C 0.143 175.495 175.328 0.042 0.000 1.109 41 H CA -0.972 55.142 56.048 0.110 0.000 1.192 41 H CB 0.680 30.536 29.762 0.158 0.000 1.555 41 H HN 0.009 nan 8.280 nan 0.000 0.518 42 I N 1.996 122.531 120.570 -0.058 0.000 3.055 42 I HA -0.123 4.047 4.170 -0.000 0.000 0.308 42 I C 1.395 177.555 176.117 0.072 0.000 1.224 42 I CA 0.473 61.767 61.300 -0.011 0.000 1.443 42 I CB -0.126 37.833 38.000 -0.069 0.000 1.318 42 I HN 0.765 nan 8.210 nan 0.000 0.577 43 T N 2.628 117.225 114.554 0.071 0.000 2.847 43 T HA 0.592 4.942 4.350 -0.000 0.000 0.279 43 T C 1.224 175.998 174.700 0.123 0.000 0.984 43 T CA -0.188 61.987 62.100 0.125 0.000 0.988 43 T CB 1.159 70.124 68.868 0.162 0.000 1.040 43 T HN 0.620 nan 8.240 nan 0.000 0.528 44 A N 1.126 124.021 122.820 0.125 0.000 1.873 44 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 44 A C 1.861 179.501 177.584 0.092 0.000 1.193 44 A CA 2.164 54.258 52.037 0.095 0.000 0.629 44 A CB -1.375 17.676 19.000 0.085 0.000 0.826 44 A HN 0.913 nan 8.150 nan 0.000 0.447 45 D N -1.541 118.943 120.400 0.140 0.000 2.363 45 D HA 0.327 4.967 4.640 -0.000 0.000 0.226 45 D C 1.028 177.369 176.300 0.068 0.000 1.020 45 D CA 1.300 55.389 54.000 0.149 0.000 0.892 45 D CB -0.008 40.943 40.800 0.251 0.000 0.900 45 D HN 0.731 nan 8.370 nan 0.000 0.531 46 G N -0.112 108.728 108.800 0.067 0.000 2.356 46 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.233 46 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.233 46 G C -0.543 174.223 174.900 -0.224 0.000 1.105 46 G CA -0.680 44.374 45.100 -0.075 0.000 0.861 46 G HN 0.222 nan 8.290 nan 0.000 0.493 47 Y N -0.966 119.346 120.300 0.020 0.000 2.496 47 Y HA 0.723 5.272 4.550 -0.000 0.000 0.331 47 Y C 0.161 176.096 175.900 0.058 0.000 1.140 47 Y CA -1.167 56.948 58.100 0.024 0.000 1.166 47 Y CB 1.836 40.298 38.460 0.003 0.000 1.249 47 Y HN 0.307 nan 8.280 nan 0.000 0.479 48 Y N 2.388 122.714 120.300 0.044 0.000 2.287 48 Y HA 0.387 4.937 4.550 -0.000 0.000 0.325 48 Y C -0.584 175.317 175.900 0.002 0.000 1.139 48 Y CA -1.324 56.749 58.100 -0.044 0.000 1.167 48 Y CB 0.662 39.091 38.460 -0.052 0.000 1.158 48 Y HN 0.746 nan 8.280 nan 0.000 0.434 49 R N 3.804 124.068 120.500 -0.393 0.000 3.223 49 R HA -0.165 4.175 4.340 -0.000 0.000 0.262 49 R C 0.568 176.807 176.300 -0.102 0.000 1.052 49 R CA 0.751 56.659 56.100 -0.320 0.000 0.700 49 R CB -1.886 28.136 30.300 -0.463 0.000 1.217 49 R HN 1.426 nan 8.270 nan 0.000 0.408 50 G N 0.533 109.320 108.800 -0.022 0.000 2.692 50 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.248 50 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.248 50 G C -0.241 174.742 174.900 0.138 0.000 1.340 50 G CA 0.542 45.672 45.100 0.051 0.000 0.896 50 G HN 0.783 nan 8.290 nan 0.000 0.570 51 R N -1.989 118.616 120.500 0.174 0.000 1.282 51 R HA -0.109 4.231 4.340 -0.000 0.000 0.415 51 R C -0.175 176.210 176.300 0.141 0.000 1.333 51 R CA 0.936 57.120 56.100 0.139 0.000 1.160 51 R CB -0.306 30.038 30.300 0.072 0.000 3.395 51 R HN 1.061 nan 8.270 nan 0.000 0.494 52 K N 5.246 125.651 120.400 0.008 0.000 2.180 52 K HA 0.236 4.556 4.320 -0.000 0.000 0.250 52 K C 0.251 176.719 176.600 -0.220 0.000 1.135 52 K CA -0.223 55.849 56.287 -0.359 0.000 1.037 52 K CB 0.288 32.567 32.500 -0.369 0.000 1.624 52 K HN 0.401 nan 8.250 nan 0.000 0.382 53 V N 0.562 120.384 119.914 -0.153 0.000 3.641 53 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 53 V C 0.408 176.422 176.094 -0.133 0.000 1.027 53 V CA -0.966 61.281 62.300 -0.089 0.000 1.032 53 V CB 0.018 31.829 31.823 -0.020 0.000 1.238 53 V HN 0.581 nan 8.190 nan 0.000 0.439 54 I N 0.049 120.564 120.570 -0.092 0.000 4.637 54 I HA -0.255 3.915 4.170 -0.000 0.000 0.126 54 I C 1.439 177.490 176.117 -0.109 0.000 1.134 54 I CA 1.018 62.264 61.300 -0.090 0.000 2.675 54 I CB -1.875 36.076 38.000 -0.081 0.000 1.781 54 I HN 1.135 nan 8.210 nan 0.000 0.328 55 A N 6.676 129.447 122.820 -0.082 0.000 1.972 55 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 55 A C 1.324 178.867 177.584 -0.068 0.000 1.169 55 A CA 1.422 53.412 52.037 -0.077 0.000 0.635 55 A CB 0.050 19.019 19.000 -0.051 0.000 0.810 55 A HN 0.729 nan 8.150 nan 0.000 0.446 56 K N 0.000 120.368 120.400 -0.054 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.267 56.287 -0.033 0.000 0.000 56 K CB 0.000 32.486 32.500 -0.023 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000