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 2awb_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 0.000 0.000 0.831 2 V N 0.253 120.168 119.914 0.001 0.000 3.126 2 V HA 0.704 4.824 4.120 -0.000 0.000 0.314 2 V C -0.873 175.222 176.094 0.002 0.000 1.138 2 V CA -1.033 61.268 62.300 0.001 0.000 1.034 2 V CB 1.413 33.237 31.823 0.001 0.000 1.075 2 V HN 0.465 nan 8.190 nan 0.000 0.442 3 Q N 0.622 120.423 119.800 0.002 0.000 2.288 3 Q HA 0.339 4.679 4.340 -0.000 0.000 0.254 3 Q C 0.553 176.554 176.000 0.002 0.000 0.932 3 Q CA 0.246 56.050 55.803 0.002 0.000 0.902 3 Q CB 0.909 29.649 28.738 0.003 0.000 1.203 3 Q HN 0.700 nan 8.270 nan 0.000 0.415 4 Q N 1.204 121.005 119.800 0.002 0.000 2.389 4 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 4 Q C -0.643 175.358 176.000 0.002 0.000 0.944 4 Q CA 0.592 56.396 55.803 0.002 0.000 0.908 4 Q CB 0.443 29.182 28.738 0.002 0.000 1.002 4 Q HN 0.738 nan 8.270 nan 0.000 0.493 5 N N -1.344 117.357 118.700 0.002 0.000 2.745 5 N HA 0.149 4.889 4.740 -0.000 0.000 0.256 5 N C -1.700 173.811 175.510 0.002 0.000 1.268 5 N CA -0.750 52.301 53.050 0.002 0.000 0.887 5 N CB 0.596 39.084 38.487 0.002 0.000 1.575 5 N HN -0.216 nan 8.380 nan 0.000 0.496 6 K N 1.040 121.441 120.400 0.002 0.000 2.466 6 K HA 0.095 4.415 4.320 -0.000 0.000 0.278 6 K C -1.854 174.748 176.600 0.003 0.000 1.048 6 K CA -0.697 55.591 56.287 0.002 0.000 1.088 6 K CB -0.044 32.458 32.500 0.002 0.000 0.884 6 K HN 0.489 nan 8.250 nan 0.000 0.478 7 P HA -0.002 nan 4.420 nan 0.000 0.271 7 P C -0.527 176.775 177.300 0.003 0.000 1.226 7 P CA -0.208 62.894 63.100 0.004 0.000 0.765 7 P CB 0.654 32.357 31.700 0.005 0.000 0.835 8 T N 2.751 117.307 114.554 0.003 0.000 2.680 8 T HA 0.084 4.434 4.350 -0.000 0.000 0.314 8 T C 1.701 176.403 174.700 0.002 0.000 1.045 8 T CA -0.355 61.747 62.100 0.002 0.000 1.025 8 T CB 0.639 69.508 68.868 0.002 0.000 1.000 8 T HN 0.352 nan 8.240 nan 0.000 0.535 9 R N 0.622 121.123 120.500 0.001 0.000 2.119 9 R HA -0.015 4.325 4.340 -0.000 0.000 0.222 9 R C 2.835 179.135 176.300 0.000 0.000 1.088 9 R CA 1.094 57.194 56.100 0.001 0.000 0.984 9 R CB -0.429 29.872 30.300 0.000 0.000 0.884 9 R HN 0.725 nan 8.270 nan 0.000 0.447 10 S N 0.743 116.443 115.700 0.000 0.000 2.469 10 S HA -0.070 4.400 4.470 -0.000 0.000 0.238 10 S C 1.761 176.361 174.600 0.001 0.000 0.998 10 S CA 0.877 59.076 58.200 -0.001 0.000 0.957 10 S CB 0.025 63.225 63.200 -0.001 0.000 0.764 10 S HN 0.086 nan 8.310 nan 0.000 0.514 11 K N 1.675 122.076 120.400 0.003 0.000 2.141 11 K HA 0.155 4.475 4.320 -0.000 0.000 0.202 11 K C 2.459 179.063 176.600 0.007 0.000 1.045 11 K CA 1.206 57.496 56.287 0.006 0.000 0.971 11 K CB -0.469 32.035 32.500 0.006 0.000 0.795 11 K HN 0.613 nan 8.250 nan 0.000 0.459 12 R N 0.337 120.840 120.500 0.006 0.000 2.081 12 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 12 R C 2.105 178.409 176.300 0.007 0.000 1.131 12 R CA 2.122 58.226 56.100 0.008 0.000 0.960 12 R CB -1.007 29.296 30.300 0.006 0.000 0.856 12 R HN 0.138 nan 8.270 nan 0.000 0.436 13 G N 0.691 109.492 108.800 0.001 0.000 2.404 13 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 13 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 13 G C 1.507 176.402 174.900 -0.008 0.000 1.174 13 G CA 0.704 45.802 45.100 -0.005 0.000 0.780 13 G HN 0.400 nan 8.290 nan 0.000 0.537 14 M N -0.076 119.522 119.600 -0.005 0.000 2.623 14 M HA 0.064 4.544 4.480 -0.000 0.000 0.258 14 M C 2.270 178.578 176.300 0.012 0.000 1.067 14 M CA 0.807 56.104 55.300 -0.004 0.000 1.068 14 M CB 0.076 32.677 32.600 0.001 0.000 1.409 14 M HN 0.067 nan 8.290 nan 0.000 0.504 15 R N -0.460 120.052 120.500 0.021 0.000 2.206 15 R HA 0.136 4.476 4.340 -0.000 0.000 0.198 15 R C 1.118 177.455 176.300 0.062 0.000 0.986 15 R CA 0.429 56.556 56.100 0.044 0.000 1.029 15 R CB 0.172 30.491 30.300 0.033 0.000 0.966 15 R HN 0.243 nan 8.270 nan 0.000 0.487 16 R N 1.197 121.715 120.500 0.030 0.000 2.363 16 R HA 0.065 4.405 4.340 -0.000 0.000 0.236 16 R C 0.954 177.245 176.300 -0.015 0.000 0.966 16 R CA 0.132 56.249 56.100 0.027 0.000 1.100 16 R CB -0.348 29.959 30.300 0.012 0.000 1.125 16 R HN 0.124 nan 8.270 nan 0.000 0.514 17 S N 0.235 115.890 115.700 -0.074 0.000 2.894 17 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 17 S C 0.283 174.504 174.600 -0.632 0.000 0.971 17 S CA 0.285 58.313 58.200 -0.287 0.000 1.005 17 S CB -0.412 62.598 63.200 -0.317 0.000 0.799 17 S HN 0.256 nan 8.310 nan 0.000 0.527 18 H N 1.311 120.382 119.070 0.002 0.000 2.490 18 H HA 0.163 4.719 4.556 -0.000 0.000 0.230 18 H C 0.128 175.457 175.328 0.002 0.000 1.417 18 H CA -0.167 55.882 56.048 0.002 0.000 1.449 18 H CB 0.403 30.166 29.762 0.001 0.000 1.649 18 H HN 0.543 nan 8.280 nan 0.000 0.519 19 D N 1.193 121.616 120.400 0.038 0.000 2.183 19 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 19 D C 0.708 177.030 176.300 0.037 0.000 0.962 19 D CA 0.702 54.720 54.000 0.031 0.000 0.849 19 D CB 0.565 41.368 40.800 0.005 0.000 0.978 19 D HN 0.445 nan 8.370 nan 0.000 0.488 20 A N -0.415 122.427 122.820 0.038 0.000 2.435 20 A HA -0.007 4.313 4.320 -0.000 0.000 0.686 20 A C -0.891 176.709 177.584 0.026 0.000 0.139 20 A CA 0.434 52.494 52.037 0.038 0.000 0.032 20 A CB -1.345 17.684 19.000 0.048 0.000 3.974 20 A HN 0.464 nan 8.150 nan 0.000 0.548 21 L N 1.637 122.874 121.223 0.023 0.000 2.424 21 L HA 0.785 5.125 4.340 -0.000 0.000 0.258 21 L C 0.840 177.724 176.870 0.023 0.000 0.995 21 L CA 0.303 55.156 54.840 0.021 0.000 0.821 21 L CB 2.687 44.756 42.059 0.016 0.000 1.383 21 L HN 1.146 nan 8.230 nan 0.000 0.410 22 T N -0.082 114.487 114.554 0.026 0.000 2.847 22 T HA 0.632 4.982 4.350 -0.000 0.000 0.237 22 T C 0.290 175.010 174.700 0.033 0.000 1.049 22 T CA -0.095 62.023 62.100 0.031 0.000 1.107 22 T CB 0.214 69.104 68.868 0.037 0.000 2.638 22 T HN 1.080 nan 8.240 nan 0.000 0.487 23 A N 0.195 123.043 122.820 0.046 0.000 2.734 23 A HA -0.109 4.211 4.320 -0.000 0.000 0.296 23 A C 1.126 178.731 177.584 0.036 0.000 1.474 23 A CA 0.432 52.495 52.037 0.044 0.000 0.735 23 A CB -2.443 16.575 19.000 0.029 0.000 1.062 23 A HN 0.733 nan 8.150 nan 0.000 0.463 24 V N -0.014 119.925 119.914 0.042 0.000 3.330 24 V HA -0.103 4.017 4.120 -0.000 0.000 0.273 24 V C 1.818 177.930 176.094 0.030 0.000 1.179 24 V CA 1.900 64.220 62.300 0.033 0.000 1.174 24 V CB -1.385 30.459 31.823 0.034 0.000 0.794 24 V HN 1.994 nan 8.190 nan 0.000 0.527 25 T N 0.643 115.215 114.554 0.031 0.000 3.708 25 T HA -0.218 4.132 4.350 -0.000 0.000 0.375 25 T C 0.499 175.213 174.700 0.024 0.000 0.763 25 T CA 0.696 62.809 62.100 0.021 0.000 1.915 25 T CB -1.103 67.772 68.868 0.013 0.000 1.783 25 T HN 0.672 nan 8.240 nan 0.000 0.734 26 S N 1.527 117.250 115.700 0.037 0.000 2.646 26 S HA 0.637 5.107 4.470 -0.000 0.000 0.273 26 S C 0.342 174.964 174.600 0.037 0.000 1.168 26 S CA -1.096 57.126 58.200 0.036 0.000 1.013 26 S CB 0.406 63.632 63.200 0.044 0.000 1.098 26 S HN 0.453 nan 8.310 nan 0.000 0.544 27 L N 2.532 123.778 121.223 0.037 0.000 2.700 27 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 27 L C 1.173 178.072 176.870 0.048 0.000 1.176 27 L CA 0.754 55.616 54.840 0.037 0.000 0.961 27 L CB -0.924 41.159 42.059 0.039 0.000 1.249 27 L HN 0.644 nan 8.230 nan 0.000 0.487 28 S N 2.391 118.106 115.700 0.026 0.000 2.444 28 S HA 0.163 4.633 4.470 -0.000 0.000 0.223 28 S C 0.581 175.178 174.600 -0.006 0.000 1.054 28 S CA 0.067 58.275 58.200 0.012 0.000 0.947 28 S CB 0.812 64.004 63.200 -0.013 0.000 0.850 28 S HN 0.379 nan 8.310 nan 0.000 0.527 29 V N 2.357 122.255 119.914 -0.026 0.000 2.960 29 V HA 0.417 4.537 4.120 -0.000 0.000 0.315 29 V C -1.075 174.990 176.094 -0.047 0.000 1.087 29 V CA -0.594 61.659 62.300 -0.078 0.000 0.982 29 V CB 2.171 33.935 31.823 -0.099 0.000 1.039 29 V HN 0.600 nan 8.190 nan 0.000 0.437 30 D N 0.946 121.298 120.400 -0.080 0.000 2.516 30 D HA 0.192 4.832 4.640 -0.000 0.000 0.241 30 D C 0.285 176.555 176.300 -0.050 0.000 1.246 30 D CA -0.195 53.787 54.000 -0.029 0.000 0.808 30 D CB 0.325 41.140 40.800 0.025 0.000 1.147 30 D HN 0.424 nan 8.370 nan 0.000 0.527 31 K N -0.405 119.943 120.400 -0.087 0.000 2.887 31 K HA 0.044 4.364 4.320 -0.000 0.000 0.118 31 K C -0.646 175.927 176.600 -0.044 0.000 1.111 31 K CA 0.553 56.816 56.287 -0.041 0.000 1.070 31 K CB 0.261 32.771 32.500 0.017 0.000 0.936 31 K HN 0.212 nan 8.250 nan 0.000 0.362 32 T N -3.224 111.254 114.554 -0.127 0.000 2.550 32 T HA 0.249 4.599 4.350 -0.000 0.000 0.256 32 T C 0.593 175.272 174.700 -0.035 0.000 0.866 32 T CA 0.244 62.293 62.100 -0.085 0.000 1.163 32 T CB 0.920 69.639 68.868 -0.249 0.000 1.460 32 T HN -0.049 nan 8.240 nan 0.000 0.498 33 S N -0.439 115.265 115.700 0.008 0.000 2.754 33 S HA 0.468 4.938 4.470 -0.000 0.000 0.223 33 S C 1.622 176.222 174.600 -0.000 0.000 0.951 33 S CA 0.283 58.490 58.200 0.012 0.000 0.954 33 S CB -0.586 62.631 63.200 0.029 0.000 0.780 33 S HN 1.950 nan 8.310 nan 0.000 0.509 34 G N 0.527 109.315 108.800 -0.020 0.000 2.218 34 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 34 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 34 G C 0.242 175.132 174.900 -0.017 0.000 0.994 34 G CA -0.072 45.015 45.100 -0.021 0.000 0.637 34 G HN 0.425 nan 8.290 nan 0.000 0.505 35 E N 0.648 120.855 120.200 0.012 0.000 4.252 35 E HA 0.304 4.654 4.350 -0.000 0.000 0.504 35 E C 0.885 177.516 176.600 0.051 0.000 1.537 35 E CA 0.537 56.969 56.400 0.054 0.000 3.138 35 E CB -0.081 29.727 29.700 0.180 0.000 1.223 35 E HN 0.768 nan 8.360 nan 0.000 0.580 36 K N 0.132 120.625 120.400 0.156 0.000 7.454 36 K HA -0.210 4.110 4.320 -0.000 0.000 0.649 36 K C -0.272 176.376 176.600 0.079 0.000 2.590 36 K CA 0.214 56.606 56.287 0.175 0.000 1.946 36 K CB -0.135 32.444 32.500 0.132 0.000 2.011 36 K HN 0.525 nan 8.250 nan 0.000 0.289 37 H N 2.667 121.792 119.070 0.092 0.000 1.964 37 H HA 0.105 4.661 4.556 -0.000 0.000 0.305 37 H C 1.017 176.383 175.328 0.063 0.000 1.823 37 H CA 0.326 56.414 56.048 0.066 0.000 1.402 37 H CB 0.341 30.143 29.762 0.066 0.000 1.726 37 H HN 0.461 nan 8.280 nan 0.000 0.586 38 L N 1.380 122.771 121.223 0.280 0.000 2.718 38 L HA -0.013 4.327 4.340 -0.000 0.000 0.242 38 L C 1.067 177.992 176.870 0.091 0.000 1.203 38 L CA 0.980 55.902 54.840 0.136 0.000 1.011 38 L CB -0.452 41.662 42.059 0.092 0.000 1.250 38 L HN 0.501 nan 8.230 nan 0.000 0.437 39 R N -2.009 118.575 120.500 0.141 0.000 3.262 39 R HA 0.143 4.483 4.340 -0.000 0.000 0.076 39 R C 0.106 176.539 176.300 0.221 0.000 0.789 39 R CA 0.167 56.337 56.100 0.116 0.000 2.301 39 R CB 0.353 30.700 30.300 0.077 0.000 1.525 39 R HN 0.233 nan 8.270 nan 0.000 0.473 40 H N 0.441 119.605 119.070 0.157 0.000 2.637 40 H HA 0.339 4.895 4.556 -0.000 0.000 0.363 40 H C -0.792 174.622 175.328 0.144 0.000 1.131 40 H CA -0.617 55.524 56.048 0.156 0.000 1.183 40 H CB 1.207 31.027 29.762 0.097 0.000 1.637 40 H HN 0.188 nan 8.280 nan 0.000 0.531 41 H N 2.952 121.708 119.070 -0.524 0.000 2.053 41 H HA 0.063 4.619 4.556 -0.000 0.000 0.322 41 H C 0.009 175.325 175.328 -0.020 0.000 1.833 41 H CA -0.245 55.594 56.048 -0.349 0.000 1.406 41 H CB 0.379 29.694 29.762 -0.745 0.000 1.707 41 H HN 0.527 nan 8.280 nan 0.000 0.576 42 I N 2.485 122.502 120.570 -0.921 0.000 2.460 42 I HA 0.051 4.221 4.170 -0.000 0.000 0.297 42 I C 0.255 176.238 176.117 -0.223 0.000 1.139 42 I CA 0.119 61.111 61.300 -0.514 0.000 1.340 42 I CB -1.183 36.422 38.000 -0.657 0.000 1.444 42 I HN 0.650 nan 8.210 nan 0.000 0.557 43 T N 4.510 119.085 114.554 0.035 0.000 2.860 43 T HA 0.157 4.507 4.350 -0.000 0.000 0.295 43 T C 1.106 175.811 174.700 0.007 0.000 1.041 43 T CA 0.050 62.192 62.100 0.069 0.000 1.132 43 T CB 0.108 68.941 68.868 -0.058 0.000 1.072 43 T HN 2.004 nan 8.240 nan 0.000 0.504 44 A N 1.661 124.508 122.820 0.045 0.000 2.899 44 A HA -0.164 4.156 4.320 -0.000 0.000 0.257 44 A C 0.898 178.496 177.584 0.023 0.000 1.335 44 A CA 1.646 53.701 52.037 0.030 0.000 0.924 44 A CB -2.288 16.716 19.000 0.006 0.000 1.105 44 A HN 1.588 nan 8.150 nan 0.000 0.765 45 D N -3.388 117.020 120.400 0.013 0.000 3.360 45 D HA 0.273 4.913 4.640 -0.000 0.000 0.383 45 D C 0.373 176.619 176.300 -0.090 0.000 1.046 45 D CA 1.348 55.354 54.000 0.009 0.000 0.932 45 D CB -0.853 39.917 40.800 -0.049 0.000 1.778 45 D HN 1.150 nan 8.370 nan 0.000 0.293 46 G N -0.394 108.328 108.800 -0.130 0.000 2.735 46 G HA2 0.703 4.663 3.960 -0.000 0.000 0.301 46 G HA3 0.703 4.663 3.960 -0.000 0.000 0.301 46 G C -1.192 173.568 174.900 -0.234 0.000 1.279 46 G CA -0.599 44.249 45.100 -0.420 0.000 1.019 46 G HN 0.286 nan 8.290 nan 0.000 0.497 47 Y N -3.753 116.439 120.300 -0.179 0.000 2.841 47 Y HA 0.413 4.963 4.550 -0.000 0.000 0.373 47 Y C -0.155 175.560 175.900 -0.309 0.000 1.170 47 Y CA -1.408 56.583 58.100 -0.181 0.000 1.196 47 Y CB 0.293 38.693 38.460 -0.100 0.000 1.433 47 Y HN 0.555 nan 8.280 nan 0.000 0.479 48 Y N 1.651 122.012 120.300 0.102 0.000 2.201 48 Y HA 0.269 4.819 4.550 -0.000 0.000 0.274 48 Y C 2.101 178.119 175.900 0.196 0.000 1.085 48 Y CA 1.728 59.861 58.100 0.055 0.000 1.079 48 Y CB -0.133 38.356 38.460 0.049 0.000 1.017 48 Y HN 0.693 nan 8.280 nan 0.000 0.480 49 R N -0.241 119.947 120.500 -0.519 0.000 2.100 49 R HA 0.224 4.564 4.340 -0.000 0.000 0.220 49 R C 0.209 176.380 176.300 -0.216 0.000 1.091 49 R CA 0.872 56.782 56.100 -0.316 0.000 0.986 49 R CB -0.132 30.169 30.300 0.001 0.000 0.888 49 R HN 0.439 nan 8.270 nan 0.000 0.444 50 G N 0.384 109.076 108.800 -0.181 0.000 2.746 50 G HA2 0.196 4.156 3.960 -0.000 0.000 0.297 50 G HA3 0.196 4.156 3.960 -0.000 0.000 0.297 50 G C -1.115 173.554 174.900 -0.384 0.000 1.426 50 G CA -0.850 43.990 45.100 -0.433 0.000 0.989 50 G HN 0.073 nan 8.290 nan 0.000 0.520 51 R N 1.424 121.477 120.500 -0.745 0.000 3.841 51 R HA -0.155 4.185 4.340 -0.000 0.000 0.164 51 R C -0.556 175.766 176.300 0.037 0.000 0.560 51 R CA 0.641 56.598 56.100 -0.238 0.000 0.881 51 R CB 0.225 30.413 30.300 -0.186 0.000 1.050 51 R HN 0.453 nan 8.270 nan 0.000 0.289 52 K N 6.061 126.587 120.400 0.210 0.000 2.299 52 K HA 0.100 4.420 4.320 -0.000 0.000 0.268 52 K C 0.833 177.511 176.600 0.130 0.000 1.075 52 K CA 0.103 56.490 56.287 0.167 0.000 0.936 52 K CB 0.589 33.226 32.500 0.228 0.000 1.228 52 K HN 0.547 nan 8.250 nan 0.000 0.454 53 V N 3.565 123.528 119.914 0.082 0.000 0.439 53 V HA -0.372 3.748 4.120 -0.000 0.000 0.091 53 V C -0.070 176.057 176.094 0.056 0.000 2.586 53 V CA 2.406 64.742 62.300 0.060 0.000 3.733 53 V CB -0.527 31.332 31.823 0.059 0.000 1.009 53 V HN 0.817 nan 8.190 nan 0.000 1.056 54 I N -2.375 118.241 120.570 0.077 0.000 2.827 54 I HA 0.708 4.878 4.170 -0.000 0.000 0.298 54 I C 0.027 176.208 176.117 0.107 0.000 1.235 54 I CA 0.035 61.376 61.300 0.068 0.000 1.021 54 I CB 1.976 40.007 38.000 0.051 0.000 1.259 54 I HN 0.221 nan 8.210 nan 0.000 0.427 55 A N 4.763 127.641 122.820 0.096 0.000 2.597 55 A HA 0.438 4.758 4.320 -0.000 0.000 0.191 55 A C 0.077 177.720 177.584 0.098 0.000 1.336 55 A CA -0.140 51.986 52.037 0.148 0.000 1.516 55 A CB 0.220 19.299 19.000 0.133 0.000 1.849 55 A HN 0.613 nan 8.150 nan 0.000 0.640 56 K N 0.000 120.450 120.400 0.083 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.322 56.287 0.058 0.000 0.000 56 K CB 0.000 32.528 32.500 0.046 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000