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 2qbe_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 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 V N 2.236 122.150 119.914 0.001 0.000 3.130 2 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 2 V C 0.232 176.327 176.094 0.002 0.000 1.158 2 V CA -0.850 61.451 62.300 0.001 0.000 1.029 2 V CB 2.046 33.869 31.823 0.001 0.000 1.057 2 V HN 1.103 nan 8.190 nan 0.000 0.436 3 Q N 1.261 121.062 119.800 0.002 0.000 2.392 3 Q HA 0.191 4.531 4.340 -0.000 0.000 0.262 3 Q C 0.275 176.276 176.000 0.002 0.000 1.003 3 Q CA 0.100 55.905 55.803 0.002 0.000 0.888 3 Q CB 1.200 29.940 28.738 0.003 0.000 1.260 3 Q HN 0.771 nan 8.270 nan 0.000 0.435 4 Q N 2.015 121.817 119.800 0.002 0.000 2.297 4 Q HA 0.069 4.409 4.340 -0.000 0.000 0.203 4 Q C -0.465 175.536 176.000 0.002 0.000 0.931 4 Q CA 0.588 56.392 55.803 0.002 0.000 0.885 4 Q CB 0.635 29.374 28.738 0.002 0.000 0.991 4 Q HN 0.759 nan 8.270 nan 0.000 0.498 5 N N 0.202 118.903 118.700 0.002 0.000 2.249 5 N HA 0.154 4.894 4.740 -0.000 0.000 0.296 5 N C -1.768 173.743 175.510 0.002 0.000 1.051 5 N CA -0.577 52.474 53.050 0.002 0.000 0.815 5 N CB 1.652 40.140 38.487 0.002 0.000 1.487 5 N HN -0.078 nan 8.380 nan 0.000 0.475 6 K N 2.611 123.012 120.400 0.002 0.000 2.402 6 K HA 0.115 4.435 4.320 -0.000 0.000 0.279 6 K C -2.182 174.419 176.600 0.002 0.000 1.082 6 K CA -0.899 55.389 56.287 0.002 0.000 1.080 6 K CB 0.085 32.586 32.500 0.001 0.000 0.899 6 K HN 0.295 nan 8.250 nan 0.000 0.469 7 P HA -0.077 nan 4.420 nan 0.000 0.258 7 P C -0.381 176.920 177.300 0.002 0.000 1.187 7 P CA 0.136 63.238 63.100 0.003 0.000 0.767 7 P CB 0.678 32.381 31.700 0.004 0.000 0.770 8 T N 2.690 117.245 114.554 0.002 0.000 2.906 8 T HA -0.088 4.262 4.350 -0.000 0.000 0.329 8 T C 1.699 176.399 174.700 0.001 0.000 1.091 8 T CA -0.063 62.037 62.100 0.001 0.000 1.127 8 T CB 0.424 69.292 68.868 0.001 0.000 1.035 8 T HN 0.490 nan 8.240 nan 0.000 0.547 9 R N 2.181 122.681 120.500 -0.000 0.000 2.237 9 R HA -0.018 4.322 4.340 -0.000 0.000 0.219 9 R C 2.416 178.715 176.300 -0.002 0.000 1.080 9 R CA 1.578 57.677 56.100 -0.001 0.000 0.995 9 R CB -0.597 29.702 30.300 -0.002 0.000 0.875 9 R HN 0.589 nan 8.270 nan 0.000 0.462 10 S N 1.459 117.157 115.700 -0.002 0.000 2.348 10 S HA -0.162 4.308 4.470 -0.000 0.000 0.219 10 S C 2.006 176.604 174.600 -0.003 0.000 1.033 10 S CA 1.115 59.313 58.200 -0.004 0.000 0.974 10 S CB -0.105 63.093 63.200 -0.003 0.000 0.868 10 S HN 0.350 nan 8.310 nan 0.000 0.459 11 K N 1.703 122.103 120.400 0.000 0.000 2.089 11 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 11 K C 2.381 178.983 176.600 0.004 0.000 1.048 11 K CA 1.820 58.109 56.287 0.003 0.000 0.926 11 K CB -0.666 31.837 32.500 0.005 0.000 0.714 11 K HN 0.499 nan 8.250 nan 0.000 0.448 12 R N -0.587 119.915 120.500 0.003 0.000 2.083 12 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 12 R C 2.263 178.562 176.300 -0.001 0.000 1.137 12 R CA 1.990 58.092 56.100 0.003 0.000 0.951 12 R CB -0.955 29.346 30.300 0.002 0.000 0.851 12 R HN 0.408 nan 8.270 nan 0.000 0.434 13 G N 1.023 109.819 108.800 -0.007 0.000 2.440 13 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 13 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 13 G C 1.524 176.408 174.900 -0.026 0.000 1.154 13 G CA 1.139 46.230 45.100 -0.015 0.000 0.767 13 G HN 0.312 nan 8.290 nan 0.000 0.552 14 M N -0.191 119.396 119.600 -0.021 0.000 2.159 14 M HA 0.017 4.497 4.480 -0.000 0.000 0.263 14 M C 2.550 178.837 176.300 -0.022 0.000 1.063 14 M CA 1.360 56.641 55.300 -0.031 0.000 1.110 14 M CB -0.463 32.131 32.600 -0.010 0.000 1.374 14 M HN 0.151 nan 8.290 nan 0.000 0.411 15 R N 1.150 121.657 120.500 0.012 0.000 2.152 15 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 15 R C 1.410 177.739 176.300 0.048 0.000 1.117 15 R CA 1.144 57.273 56.100 0.049 0.000 0.981 15 R CB 0.081 30.403 30.300 0.037 0.000 0.870 15 R HN 0.349 nan 8.270 nan 0.000 0.451 16 R N -0.084 120.417 120.500 0.003 0.000 2.480 16 R HA 0.064 4.404 4.340 -0.000 0.000 0.277 16 R C 1.293 177.557 176.300 -0.059 0.000 1.008 16 R CA 0.429 56.525 56.100 -0.006 0.000 1.090 16 R CB 0.608 30.904 30.300 -0.006 0.000 1.234 16 R HN 0.228 nan 8.270 nan 0.000 0.549 17 S N -0.559 115.049 115.700 -0.153 0.000 2.527 17 S HA -0.031 4.439 4.470 -0.000 0.000 0.222 17 S C 1.160 175.511 174.600 -0.416 0.000 0.985 17 S CA 0.375 58.393 58.200 -0.303 0.000 0.921 17 S CB -0.025 62.925 63.200 -0.416 0.000 0.772 17 S HN 0.417 nan 8.310 nan 0.000 0.529 18 H N 0.218 119.288 119.070 -0.000 0.000 2.755 18 H HA 0.297 4.853 4.556 -0.000 0.000 0.273 18 H C 0.355 175.683 175.328 -0.000 0.000 1.055 18 H CA 0.130 56.178 56.048 -0.000 0.000 1.191 18 H CB 0.132 29.893 29.762 -0.000 0.000 1.536 18 H HN 0.373 nan 8.280 nan 0.000 0.529 19 D N 1.529 121.972 120.400 0.072 0.000 2.347 19 D HA 0.053 4.693 4.640 -0.000 0.000 0.215 19 D C 1.159 177.474 176.300 0.026 0.000 0.976 19 D CA 0.129 54.157 54.000 0.046 0.000 0.884 19 D CB 0.075 40.892 40.800 0.029 0.000 0.915 19 D HN 0.251 nan 8.370 nan 0.000 0.526 20 A N 0.716 123.545 122.820 0.014 0.000 2.565 20 A HA 0.087 4.407 4.320 -0.000 0.000 0.237 20 A C 0.539 178.131 177.584 0.014 0.000 1.053 20 A CA 0.083 52.124 52.037 0.006 0.000 0.755 20 A CB 0.001 18.999 19.000 -0.004 0.000 0.980 20 A HN 0.215 nan 8.150 nan 0.000 0.506 21 L N 1.023 122.252 121.223 0.010 0.000 2.475 21 L HA 0.389 4.729 4.340 -0.000 0.000 0.253 21 L C 1.166 178.043 176.870 0.012 0.000 1.198 21 L CA -0.012 54.834 54.840 0.011 0.000 0.814 21 L CB 0.928 42.992 42.059 0.008 0.000 1.134 21 L HN 0.807 nan 8.230 nan 0.000 0.478 22 T N -0.141 114.420 114.554 0.012 0.000 2.918 22 T HA 0.634 4.984 4.350 -0.000 0.000 0.286 22 T C 0.266 174.973 174.700 0.011 0.000 1.026 22 T CA -0.139 61.969 62.100 0.012 0.000 1.031 22 T CB 1.526 70.401 68.868 0.013 0.000 1.046 22 T HN 0.664 nan 8.240 nan 0.000 0.479 23 A N 2.244 125.071 122.820 0.011 0.000 3.188 23 A HA 0.412 4.732 4.320 -0.000 0.000 0.158 23 A C 1.266 178.859 177.584 0.014 0.000 1.832 23 A CA 1.190 53.234 52.037 0.012 0.000 1.046 23 A CB -0.769 18.238 19.000 0.012 0.000 1.770 23 A HN 1.489 nan 8.150 nan 0.000 0.817 24 V N -5.091 114.833 119.914 0.017 0.000 3.544 24 V HA 0.296 4.416 4.120 -0.000 0.000 0.298 24 V C 0.617 176.725 176.094 0.024 0.000 1.580 24 V CA 1.139 63.452 62.300 0.021 0.000 1.122 24 V CB -0.936 30.901 31.823 0.023 0.000 0.951 24 V HN 2.064 nan 8.190 nan 0.000 0.448 25 T N -1.605 112.961 114.554 0.021 0.000 4.093 25 T HA -0.287 4.063 4.350 -0.000 0.000 0.334 25 T C 0.313 175.029 174.700 0.027 0.000 0.773 25 T CA 1.076 63.189 62.100 0.022 0.000 1.900 25 T CB -3.026 65.856 68.868 0.022 0.000 1.911 25 T HN 2.302 nan 8.240 nan 0.000 0.844 26 S N -0.656 115.060 115.700 0.027 0.000 3.153 26 S HA 0.066 4.536 4.470 -0.000 0.000 0.856 26 S C -0.072 174.552 174.600 0.039 0.000 1.042 26 S CA -0.021 58.197 58.200 0.031 0.000 1.234 26 S CB -0.988 62.229 63.200 0.028 0.000 0.879 26 S HN 1.761 nan 8.310 nan 0.000 0.260 27 L N 1.617 122.866 121.223 0.043 0.000 2.379 27 L HA 0.889 5.229 4.340 -0.000 0.000 0.269 27 L C 0.955 177.866 176.870 0.069 0.000 1.084 27 L CA -0.536 54.335 54.840 0.052 0.000 0.802 27 L CB 0.370 42.459 42.059 0.050 0.000 1.175 27 L HN 0.792 nan 8.230 nan 0.000 0.448 28 S N 0.637 116.385 115.700 0.080 0.000 2.632 28 S HA 0.753 5.223 4.470 -0.000 0.000 0.267 28 S C 0.030 174.777 174.600 0.246 0.000 1.193 28 S CA -0.218 58.062 58.200 0.134 0.000 1.003 28 S CB 1.428 64.711 63.200 0.139 0.000 1.073 28 S HN 0.848 nan 8.310 nan 0.000 0.553 29 V N -0.385 119.670 119.914 0.234 0.000 3.141 29 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 29 V C -1.439 174.664 176.094 0.016 0.000 1.157 29 V CA -0.768 61.619 62.300 0.145 0.000 1.041 29 V CB 2.170 34.021 31.823 0.046 0.000 1.071 29 V HN 1.106 nan 8.190 nan 0.000 0.441 30 D N 0.882 121.169 120.400 -0.187 0.000 2.326 30 D HA 0.444 5.084 4.640 -0.000 0.000 0.251 30 D C 0.563 176.783 176.300 -0.133 0.000 1.023 30 D CA -0.222 53.635 54.000 -0.240 0.000 0.966 30 D CB 2.097 42.680 40.800 -0.361 0.000 1.156 30 D HN 0.525 nan 8.370 nan 0.000 0.494 31 K N -0.157 120.182 120.400 -0.101 0.000 2.078 31 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 31 K C 1.875 178.425 176.600 -0.084 0.000 1.043 31 K CA 0.762 57.006 56.287 -0.072 0.000 0.960 31 K CB -0.164 32.307 32.500 -0.048 0.000 0.761 31 K HN 0.378 nan 8.250 nan 0.000 0.448 32 T N 1.366 115.877 114.554 -0.071 0.000 2.759 32 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 32 T C 1.158 175.720 174.700 -0.229 0.000 1.042 32 T CA 1.322 63.381 62.100 -0.068 0.000 1.140 32 T CB -0.123 68.812 68.868 0.110 0.000 0.864 32 T HN 0.312 nan 8.240 nan 0.000 0.455 33 S N -0.489 114.983 115.700 -0.381 0.000 2.632 33 S HA 0.630 5.100 4.470 -0.000 0.000 0.289 33 S C 0.960 175.398 174.600 -0.270 0.000 1.115 33 S CA -0.569 57.368 58.200 -0.437 0.000 0.889 33 S CB 1.780 64.477 63.200 -0.840 0.000 1.116 33 S HN 0.175 nan 8.310 nan 0.000 0.486 34 G N 0.045 108.725 108.800 -0.200 0.000 3.061 34 G HA2 0.121 4.081 3.960 -0.000 0.000 0.208 34 G HA3 0.121 4.081 3.960 -0.000 0.000 0.208 34 G C 0.127 174.958 174.900 -0.115 0.000 1.175 34 G CA -0.296 44.728 45.100 -0.125 0.000 0.812 34 G HN 0.665 nan 8.290 nan 0.000 0.523 35 E N 0.841 120.937 120.200 -0.172 0.000 2.752 35 E HA -0.061 4.289 4.350 -0.000 0.000 0.241 35 E C 0.242 176.815 176.600 -0.046 0.000 1.016 35 E CA 0.450 56.778 56.400 -0.121 0.000 0.952 35 E CB 0.653 30.250 29.700 -0.172 0.000 0.921 35 E HN 0.286 nan 8.360 nan 0.000 0.515 36 K N 4.769 125.186 120.400 0.027 0.000 2.278 36 K HA -0.014 4.306 4.320 -0.000 0.000 0.237 36 K C 0.212 176.917 176.600 0.175 0.000 1.229 36 K CA -0.311 56.031 56.287 0.092 0.000 1.155 36 K CB -0.188 32.344 32.500 0.053 0.000 1.590 36 K HN 0.432 nan 8.250 nan 0.000 0.290 37 H N 1.118 120.215 119.070 0.045 0.000 2.517 37 H HA 0.248 4.804 4.556 -0.000 0.000 0.346 37 H C -0.558 174.824 175.328 0.090 0.000 1.222 37 H CA -1.058 55.026 56.048 0.060 0.000 1.314 37 H CB 0.493 30.309 29.762 0.090 0.000 1.609 37 H HN 0.224 nan 8.280 nan 0.000 0.571 38 L N 1.454 122.604 121.223 -0.121 0.000 2.417 38 L HA 0.216 4.556 4.340 -0.000 0.000 0.268 38 L C 0.756 177.514 176.870 -0.187 0.000 1.158 38 L CA -0.643 54.149 54.840 -0.080 0.000 0.819 38 L CB 0.456 42.516 42.059 0.001 0.000 1.112 38 L HN 0.546 nan 8.230 nan 0.000 0.458 39 R N 2.735 123.218 120.500 -0.028 0.000 2.502 39 R HA -0.006 4.334 4.340 -0.000 0.000 0.292 39 R C 0.067 176.413 176.300 0.077 0.000 0.998 39 R CA 0.355 56.463 56.100 0.013 0.000 1.056 39 R CB -0.132 30.273 30.300 0.176 0.000 0.939 39 R HN 0.797 nan 8.270 nan 0.000 0.411 40 H N -1.686 117.372 119.070 -0.021 0.000 3.642 40 H HA -0.190 4.366 4.556 -0.000 0.000 0.185 40 H C -0.534 174.535 175.328 -0.431 0.000 0.992 40 H CA 1.890 57.907 56.048 -0.051 0.000 1.216 40 H CB -1.727 27.895 29.762 -0.234 0.000 1.055 40 H HN 0.902 nan 8.280 nan 0.000 0.351 41 H N -1.813 117.031 119.070 -0.378 0.000 3.038 41 H HA 0.430 4.986 4.556 -0.000 0.000 0.362 41 H C -0.195 174.954 175.328 -0.299 0.000 1.167 41 H CA -1.548 54.194 56.048 -0.509 0.000 1.197 41 H CB 1.507 31.131 29.762 -0.231 0.000 1.840 41 H HN -0.085 nan 8.280 nan 0.000 0.540 42 I N 2.704 123.173 120.570 -0.168 0.000 3.279 42 I HA -0.224 3.946 4.170 -0.000 0.000 0.327 42 I C 1.442 177.655 176.117 0.161 0.000 1.037 42 I CA 1.224 62.542 61.300 0.030 0.000 1.970 42 I CB -0.616 37.381 38.000 -0.005 0.000 1.069 42 I HN 0.929 nan 8.210 nan 0.000 0.417 43 T N 2.391 117.085 114.554 0.233 0.000 2.816 43 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 43 T C 1.391 176.170 174.700 0.131 0.000 0.993 43 T CA -0.210 62.018 62.100 0.213 0.000 0.994 43 T CB 1.322 70.286 68.868 0.161 0.000 1.025 43 T HN 0.710 nan 8.240 nan 0.000 0.529 44 A N 1.208 124.089 122.820 0.102 0.000 2.067 44 A HA -0.213 4.107 4.320 -0.000 0.000 0.224 44 A C 1.622 179.247 177.584 0.069 0.000 1.172 44 A CA 2.528 54.604 52.037 0.065 0.000 0.662 44 A CB -1.142 17.888 19.000 0.050 0.000 0.814 44 A HN 1.014 nan 8.150 nan 0.000 0.468 45 D N -4.074 116.393 120.400 0.112 0.000 3.234 45 D HA 0.380 5.020 4.640 -0.000 0.000 0.281 45 D C 1.345 177.692 176.300 0.078 0.000 1.405 45 D CA 0.856 54.917 54.000 0.103 0.000 1.115 45 D CB -0.553 40.335 40.800 0.147 0.000 1.198 45 D HN 0.382 nan 8.370 nan 0.000 0.388 46 G N -1.747 107.116 108.800 0.106 0.000 3.912 46 G HA2 0.143 4.103 3.960 -0.000 0.000 0.203 46 G HA3 0.143 4.103 3.960 -0.000 0.000 0.203 46 G C -0.652 174.209 174.900 -0.064 0.000 1.112 46 G CA -0.467 44.621 45.100 -0.021 0.000 0.871 46 G HN 0.077 nan 8.290 nan 0.000 0.549 47 Y N -0.525 119.805 120.300 0.050 0.000 2.344 47 Y HA 0.676 5.226 4.550 0.000 0.000 0.330 47 Y C 0.887 176.890 175.900 0.171 0.000 1.330 47 Y CA -0.104 58.035 58.100 0.065 0.000 1.479 47 Y CB 0.744 39.201 38.460 -0.005 0.000 1.428 47 Y HN 0.130 nan 8.280 nan 0.000 0.544 48 Y N -1.304 119.095 120.300 0.165 0.000 1.958 48 Y HA 0.285 4.835 4.550 -0.000 0.000 0.065 48 Y C -0.244 175.719 175.900 0.105 0.000 1.360 48 Y CA -0.855 57.340 58.100 0.159 0.000 1.660 48 Y CB 0.407 38.962 38.460 0.157 0.000 1.362 48 Y HN 0.235 nan 8.280 nan 0.000 0.182 49 R N 2.794 123.030 120.500 -0.440 0.000 4.138 49 R HA 0.320 4.660 4.340 -0.000 0.000 0.206 49 R C 0.313 176.513 176.300 -0.166 0.000 1.667 49 R CA 0.706 56.526 56.100 -0.467 0.000 1.481 49 R CB 0.053 29.906 30.300 -0.744 0.000 1.388 49 R HN 0.757 nan 8.270 nan 0.000 0.776 50 G N 1.790 110.565 108.800 -0.041 0.000 2.514 50 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.265 50 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.265 50 G C -0.062 174.900 174.900 0.103 0.000 1.150 50 G CA -0.149 44.968 45.100 0.028 0.000 0.959 50 G HN 0.579 nan 8.290 nan 0.000 0.556 51 R N -0.080 120.457 120.500 0.061 0.000 3.309 51 R HA -0.256 4.084 4.340 -0.000 0.000 0.649 51 R C 0.603 176.908 176.300 0.009 0.000 0.241 51 R CA 1.852 57.974 56.100 0.036 0.000 1.994 51 R CB -1.315 28.989 30.300 0.007 0.000 0.780 51 R HN 1.777 nan 8.270 nan 0.000 0.651 52 K N 0.207 120.538 120.400 -0.116 0.000 2.232 52 K HA 0.121 4.441 4.320 -0.000 0.000 0.348 52 K C -1.032 175.431 176.600 -0.229 0.000 1.653 52 K CA 0.137 56.191 56.287 -0.388 0.000 1.028 52 K CB 0.203 32.224 32.500 -0.800 0.000 1.411 52 K HN 0.352 nan 8.250 nan 0.000 0.463 53 V N 2.472 122.320 119.914 -0.110 0.000 3.403 53 V HA 0.525 4.645 4.120 -0.000 0.000 0.305 53 V C 1.142 177.195 176.094 -0.069 0.000 1.060 53 V CA -0.795 61.471 62.300 -0.056 0.000 1.053 53 V CB 0.394 32.224 31.823 0.013 0.000 1.198 53 V HN 0.726 nan 8.190 nan 0.000 0.447 54 I N -0.409 120.138 120.570 -0.039 0.000 8.192 54 I HA -0.146 4.024 4.170 -0.000 0.000 0.126 54 I C 0.564 176.650 176.117 -0.050 0.000 1.847 54 I CA 0.284 61.563 61.300 -0.034 0.000 2.049 54 I CB -0.824 37.163 38.000 -0.022 0.000 3.776 54 I HN 1.001 nan 8.210 nan 0.000 0.173 55 A N 5.787 128.583 122.820 -0.040 0.000 2.584 55 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 55 A C 0.907 178.471 177.584 -0.033 0.000 1.043 55 A CA 0.815 52.828 52.037 -0.040 0.000 0.756 55 A CB 0.152 19.137 19.000 -0.025 0.000 0.963 55 A HN 1.080 nan 8.150 nan 0.000 0.511 56 K N 0.000 120.378 120.400 -0.037 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.277 56.287 -0.017 0.000 0.000 56 K CB 0.000 32.496 32.500 -0.006 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000