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 2qp1_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 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 V N 1.825 121.739 119.914 0.001 0.000 3.126 2 V HA 0.652 4.772 4.120 -0.000 0.000 0.314 2 V C 0.348 176.443 176.094 0.001 0.000 1.138 2 V CA -0.719 61.582 62.300 0.001 0.000 1.034 2 V CB 1.867 33.691 31.823 0.001 0.000 1.075 2 V HN 1.174 nan 8.190 nan 0.000 0.442 3 Q N 0.702 120.502 119.800 0.001 0.000 2.471 3 Q HA 0.333 4.673 4.340 -0.000 0.000 0.223 3 Q C -0.065 175.936 176.000 0.001 0.000 1.045 3 Q CA -0.167 55.637 55.803 0.002 0.000 0.956 3 Q CB 1.147 29.886 28.738 0.002 0.000 1.249 3 Q HN 0.698 nan 8.270 nan 0.000 0.549 4 Q N -0.248 119.553 119.800 0.001 0.000 2.322 4 Q HA 0.206 4.546 4.340 -0.000 0.000 0.250 4 Q C -0.521 175.479 176.000 0.001 0.000 0.853 4 Q CA 0.113 55.917 55.803 0.001 0.000 0.951 4 Q CB 0.940 29.678 28.738 0.001 0.000 1.114 4 Q HN 0.697 nan 8.270 nan 0.000 0.523 5 N N 0.477 119.177 118.700 0.001 0.000 2.287 5 N HA 0.136 4.876 4.740 -0.000 0.000 0.289 5 N C -1.553 173.957 175.510 0.001 0.000 1.066 5 N CA -0.471 52.579 53.050 0.001 0.000 0.841 5 N CB 1.840 40.327 38.487 0.001 0.000 1.599 5 N HN -0.128 nan 8.380 nan 0.000 0.476 6 K N 2.914 123.314 120.400 0.000 0.000 2.366 6 K HA 0.086 4.406 4.320 -0.000 0.000 0.279 6 K C -2.205 174.395 176.600 -0.000 0.000 1.098 6 K CA -0.834 55.453 56.287 0.000 0.000 1.087 6 K CB 0.067 32.566 32.500 -0.000 0.000 0.901 6 K HN 0.280 nan 8.250 nan 0.000 0.463 7 P HA -0.081 nan 4.420 nan 0.000 0.257 7 P C -0.440 176.859 177.300 -0.001 0.000 1.189 7 P CA 0.148 63.248 63.100 0.000 0.000 0.780 7 P CB 0.654 32.355 31.700 0.001 0.000 0.772 8 T N 2.873 117.426 114.554 -0.001 0.000 2.934 8 T HA -0.080 4.270 4.350 -0.000 0.000 0.321 8 T C 1.811 176.509 174.700 -0.004 0.000 1.080 8 T CA -0.061 62.038 62.100 -0.002 0.000 1.132 8 T CB 0.345 69.212 68.868 -0.003 0.000 1.039 8 T HN 0.483 nan 8.240 nan 0.000 0.543 9 R N 2.970 123.468 120.500 -0.004 0.000 2.117 9 R HA -0.102 4.238 4.340 -0.000 0.000 0.243 9 R C 2.480 178.775 176.300 -0.008 0.000 1.143 9 R CA 2.072 58.169 56.100 -0.006 0.000 0.968 9 R CB -1.051 29.245 30.300 -0.006 0.000 0.863 9 R HN 0.563 nan 8.270 nan 0.000 0.444 10 S N 1.238 116.933 115.700 -0.008 0.000 2.359 10 S HA -0.243 4.227 4.470 -0.000 0.000 0.222 10 S C 1.955 176.549 174.600 -0.011 0.000 1.038 10 S CA 1.956 60.150 58.200 -0.010 0.000 1.051 10 S CB -0.276 62.919 63.200 -0.008 0.000 0.944 10 S HN 0.470 nan 8.310 nan 0.000 0.433 11 K N 1.602 121.998 120.400 -0.008 0.000 2.089 11 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 11 K C 2.292 178.887 176.600 -0.008 0.000 1.048 11 K CA 1.945 58.228 56.287 -0.006 0.000 0.926 11 K CB -0.684 31.815 32.500 -0.002 0.000 0.714 11 K HN 0.477 nan 8.250 nan 0.000 0.448 12 R N -0.516 119.980 120.500 -0.007 0.000 2.122 12 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 12 R C 2.261 178.552 176.300 -0.014 0.000 1.129 12 R CA 2.307 58.403 56.100 -0.007 0.000 0.925 12 R CB -1.188 29.108 30.300 -0.006 0.000 0.850 12 R HN 0.392 nan 8.270 nan 0.000 0.431 13 G N 0.827 109.616 108.800 -0.019 0.000 2.469 13 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 13 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 13 G C 1.535 176.408 174.900 -0.046 0.000 1.136 13 G CA 1.143 46.226 45.100 -0.029 0.000 0.759 13 G HN 0.332 nan 8.290 nan 0.000 0.562 14 M N -0.297 119.278 119.600 -0.042 0.000 2.346 14 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 14 M C 2.507 178.772 176.300 -0.060 0.000 1.064 14 M CA 1.168 56.433 55.300 -0.057 0.000 1.083 14 M CB -0.262 32.319 32.600 -0.031 0.000 1.399 14 M HN 0.230 nan 8.290 nan 0.000 0.435 15 R N 0.613 121.097 120.500 -0.027 0.000 2.127 15 R HA -0.013 4.327 4.340 -0.000 0.000 0.217 15 R C 1.754 178.052 176.300 -0.004 0.000 1.074 15 R CA 0.819 56.921 56.100 0.003 0.000 0.991 15 R CB 0.205 30.512 30.300 0.012 0.000 0.895 15 R HN 0.256 nan 8.270 nan 0.000 0.450 16 R N 0.038 120.520 120.500 -0.030 0.000 2.310 16 R HA 0.041 4.381 4.340 -0.000 0.000 0.202 16 R C 2.021 178.278 176.300 -0.072 0.000 0.933 16 R CA 0.673 56.756 56.100 -0.028 0.000 1.054 16 R CB 0.316 30.604 30.300 -0.021 0.000 0.985 16 R HN 0.256 nan 8.270 nan 0.000 0.489 17 S N 0.516 116.120 115.700 -0.161 0.000 2.374 17 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 17 S C 1.508 175.925 174.600 -0.305 0.000 1.037 17 S CA 1.166 59.195 58.200 -0.286 0.000 1.024 17 S CB -0.378 62.539 63.200 -0.471 0.000 0.861 17 S HN 0.429 nan 8.310 nan 0.000 0.456 18 H N 0.715 119.785 119.070 -0.001 0.000 2.562 18 H HA 0.243 4.799 4.556 0.000 0.000 0.267 18 H C 0.654 175.981 175.328 -0.001 0.000 0.959 18 H CA 0.682 56.730 56.048 -0.001 0.000 1.204 18 H CB -0.364 29.397 29.762 -0.001 0.000 1.430 18 H HN 0.409 nan 8.280 nan 0.000 0.545 19 D N 1.460 121.906 120.400 0.077 0.000 2.390 19 D HA 0.062 4.702 4.640 -0.000 0.000 0.235 19 D C 0.961 177.278 176.300 0.027 0.000 1.040 19 D CA 0.105 54.133 54.000 0.047 0.000 0.923 19 D CB -0.137 40.679 40.800 0.027 0.000 0.886 19 D HN 0.305 nan 8.370 nan 0.000 0.532 20 A N 0.005 122.839 122.820 0.024 0.000 2.346 20 A HA 0.396 4.716 4.320 -0.000 0.000 0.252 20 A C 0.348 177.943 177.584 0.020 0.000 1.089 20 A CA -0.308 51.737 52.037 0.014 0.000 0.797 20 A CB 0.445 19.449 19.000 0.006 0.000 1.047 20 A HN 0.227 nan 8.150 nan 0.000 0.494 21 L N -0.463 120.767 121.223 0.013 0.000 2.416 21 L HA 0.615 4.955 4.340 -0.000 0.000 0.263 21 L C 0.649 177.526 176.870 0.013 0.000 1.065 21 L CA -0.261 54.587 54.840 0.013 0.000 0.798 21 L CB 1.863 43.927 42.059 0.009 0.000 1.267 21 L HN 0.786 nan 8.230 nan 0.000 0.467 22 T N 0.167 114.728 114.554 0.011 0.000 2.893 22 T HA 0.666 5.016 4.350 -0.000 0.000 0.293 22 T C -0.114 174.591 174.700 0.009 0.000 1.027 22 T CA -0.178 61.928 62.100 0.011 0.000 0.988 22 T CB 1.459 70.334 68.868 0.011 0.000 1.043 22 T HN 0.701 nan 8.240 nan 0.000 0.461 23 A N 2.051 124.876 122.820 0.009 0.000 2.311 23 A HA 0.405 4.725 4.320 -0.000 0.000 0.269 23 A C 1.533 179.122 177.584 0.009 0.000 1.514 23 A CA 0.667 52.709 52.037 0.009 0.000 0.827 23 A CB -0.656 18.349 19.000 0.009 0.000 1.358 23 A HN 1.487 nan 8.150 nan 0.000 0.549 24 V N -3.746 116.173 119.914 0.010 0.000 3.427 24 V HA 0.288 4.408 4.120 -0.000 0.000 0.305 24 V C 0.849 176.949 176.094 0.010 0.000 1.412 24 V CA 1.000 63.305 62.300 0.010 0.000 1.086 24 V CB -1.124 30.707 31.823 0.013 0.000 0.964 24 V HN 2.006 nan 8.190 nan 0.000 0.439 25 T N -2.169 112.391 114.554 0.010 0.000 3.978 25 T HA -0.300 4.050 4.350 -0.000 0.000 0.339 25 T C 0.305 175.014 174.700 0.014 0.000 0.764 25 T CA 0.905 63.012 62.100 0.011 0.000 1.874 25 T CB -2.976 65.897 68.868 0.009 0.000 1.901 25 T HN 2.091 nan 8.240 nan 0.000 0.814 26 S N -0.875 114.835 115.700 0.016 0.000 3.282 26 S HA 0.116 4.586 4.470 -0.000 0.000 0.856 26 S C -0.014 174.600 174.600 0.023 0.000 1.110 26 S CA 0.138 58.350 58.200 0.020 0.000 1.106 26 S CB -0.836 62.376 63.200 0.021 0.000 0.770 26 S HN 1.773 nan 8.310 nan 0.000 0.262 27 L N -0.153 121.088 121.223 0.029 0.000 2.664 27 L HA 1.069 5.409 4.340 -0.000 0.000 0.253 27 L C 0.638 177.541 176.870 0.055 0.000 1.293 27 L CA -0.549 54.310 54.840 0.031 0.000 1.280 27 L CB 0.431 42.505 42.059 0.025 0.000 1.993 27 L HN 0.655 nan 8.230 nan 0.000 0.577 28 S N -1.724 114.026 115.700 0.082 0.000 2.634 28 S HA 0.843 5.313 4.470 -0.000 0.000 0.296 28 S C -1.410 173.351 174.600 0.269 0.000 1.104 28 S CA -0.471 57.817 58.200 0.147 0.000 0.920 28 S CB 1.822 65.118 63.200 0.160 0.000 1.111 28 S HN 0.748 nan 8.310 nan 0.000 0.493 29 V N 2.152 122.177 119.914 0.186 0.000 2.680 29 V HA 0.501 4.621 4.120 -0.000 0.000 0.309 29 V C -0.441 175.634 176.094 -0.032 0.000 1.052 29 V CA -0.707 61.653 62.300 0.101 0.000 0.908 29 V CB 1.872 33.718 31.823 0.039 0.000 1.001 29 V HN 1.056 nan 8.190 nan 0.000 0.431 30 D N 3.988 124.243 120.400 -0.242 0.000 2.362 30 D HA 0.128 4.768 4.640 -0.000 0.000 0.238 30 D C 1.033 177.273 176.300 -0.100 0.000 1.212 30 D CA 0.401 54.262 54.000 -0.232 0.000 0.902 30 D CB 1.014 41.643 40.800 -0.284 0.000 1.180 30 D HN 0.703 nan 8.370 nan 0.000 0.445 31 K N 0.071 120.437 120.400 -0.057 0.000 2.287 31 K HA 0.028 4.348 4.320 -0.000 0.000 0.199 31 K C 1.598 178.181 176.600 -0.029 0.000 1.061 31 K CA 0.294 56.561 56.287 -0.034 0.000 0.976 31 K CB -0.456 32.034 32.500 -0.016 0.000 0.898 31 K HN 0.305 nan 8.250 nan 0.000 0.492 32 T N 1.777 116.329 114.554 -0.003 0.000 2.867 32 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 32 T C 0.957 175.619 174.700 -0.065 0.000 1.057 32 T CA 1.275 63.395 62.100 0.034 0.000 1.136 32 T CB -0.106 68.874 68.868 0.186 0.000 0.874 32 T HN 0.530 nan 8.240 nan 0.000 0.466 33 S N -0.383 115.201 115.700 -0.194 0.000 2.541 33 S HA 0.596 5.066 4.470 -0.000 0.000 0.280 33 S C 1.006 175.470 174.600 -0.225 0.000 1.112 33 S CA -0.548 57.457 58.200 -0.325 0.000 0.925 33 S CB 1.809 64.538 63.200 -0.785 0.000 1.067 33 S HN 0.141 nan 8.310 nan 0.000 0.479 34 G N 0.576 109.276 108.800 -0.168 0.000 2.653 34 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.212 34 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.212 34 G C 0.357 175.189 174.900 -0.113 0.000 1.138 34 G CA 0.044 45.077 45.100 -0.111 0.000 0.782 34 G HN 0.727 nan 8.290 nan 0.000 0.535 35 E N 0.617 120.714 120.200 -0.172 0.000 2.493 35 E HA 0.005 4.355 4.350 -0.000 0.000 0.255 35 E C 0.259 176.815 176.600 -0.074 0.000 0.999 35 E CA 0.304 56.623 56.400 -0.136 0.000 0.934 35 E CB 0.703 30.284 29.700 -0.199 0.000 0.940 35 E HN 0.319 nan 8.360 nan 0.000 0.473 36 K N 4.947 125.345 120.400 -0.004 0.000 2.273 36 K HA 0.042 4.362 4.320 -0.000 0.000 0.287 36 K C -0.016 176.677 176.600 0.154 0.000 1.089 36 K CA -0.404 55.923 56.287 0.067 0.000 0.909 36 K CB 0.219 32.748 32.500 0.048 0.000 1.123 36 K HN 0.483 nan 8.250 nan 0.000 0.473 37 H N 3.049 122.140 119.070 0.034 0.000 2.896 37 H HA 0.402 4.958 4.556 -0.000 0.000 0.318 37 H C -1.261 174.116 175.328 0.082 0.000 1.409 37 H CA -1.237 54.843 56.048 0.053 0.000 1.328 37 H CB 0.494 30.296 29.762 0.067 0.000 1.940 37 H HN 0.484 nan 8.280 nan 0.000 0.665 38 L N 1.512 122.627 121.223 -0.179 0.000 2.312 38 L HA 0.332 4.672 4.340 -0.000 0.000 0.281 38 L C 0.467 177.043 176.870 -0.490 0.000 1.070 38 L CA -0.881 53.868 54.840 -0.150 0.000 0.805 38 L CB 0.639 42.825 42.059 0.211 0.000 1.174 38 L HN 0.529 nan 8.230 nan 0.000 0.434 39 R N 3.064 123.379 120.500 -0.308 0.000 2.494 39 R HA -0.079 4.261 4.340 -0.000 0.000 0.291 39 R C -0.020 176.120 176.300 -0.266 0.000 0.953 39 R CA 0.597 56.564 56.100 -0.223 0.000 1.098 39 R CB -0.255 30.043 30.300 -0.003 0.000 0.911 39 R HN 0.775 nan 8.270 nan 0.000 0.407 40 H N -1.097 117.837 119.070 -0.226 0.000 3.132 40 H HA -0.184 4.372 4.556 0.000 0.000 0.237 40 H C -0.552 174.477 175.328 -0.499 0.000 1.189 40 H CA 1.779 57.723 56.048 -0.174 0.000 1.129 40 H CB -1.640 27.996 29.762 -0.210 0.000 1.225 40 H HN 0.939 nan 8.280 nan 0.000 0.323 41 H N -2.646 116.062 119.070 -0.604 0.000 3.043 41 H HA 0.336 4.892 4.556 -0.000 0.000 0.317 41 H C -0.319 174.757 175.328 -0.419 0.000 1.321 41 H CA -1.307 54.325 56.048 -0.693 0.000 1.243 41 H CB 0.673 30.258 29.762 -0.295 0.000 1.924 41 H HN -0.046 nan 8.280 nan 0.000 0.527 42 I N 2.446 122.892 120.570 -0.207 0.000 3.331 42 I HA -0.228 3.942 4.170 -0.000 0.000 0.355 42 I C 1.702 177.871 176.117 0.087 0.000 1.130 42 I CA 1.407 62.696 61.300 -0.018 0.000 1.538 42 I CB -0.535 37.444 38.000 -0.035 0.000 1.241 42 I HN 0.956 nan 8.210 nan 0.000 0.494 43 T N 2.661 117.319 114.554 0.174 0.000 3.204 43 T HA 0.553 4.903 4.350 -0.000 0.000 0.312 43 T C 0.894 175.653 174.700 0.099 0.000 1.254 43 T CA 0.168 62.375 62.100 0.177 0.000 0.913 43 T CB 0.554 69.512 68.868 0.151 0.000 2.143 43 T HN 0.670 nan 8.240 nan 0.000 0.569 44 A N 0.139 123.012 122.820 0.088 0.000 2.379 44 A HA 0.377 4.697 4.320 -0.000 0.000 0.236 44 A C 0.411 178.043 177.584 0.080 0.000 1.272 44 A CA 0.340 52.411 52.037 0.058 0.000 0.886 44 A CB -0.620 18.400 19.000 0.034 0.000 0.962 44 A HN 0.834 nan 8.150 nan 0.000 0.504 45 D N -3.531 116.959 120.400 0.149 0.000 2.530 45 D HA 0.318 4.957 4.640 -0.000 0.000 0.290 45 D C 0.740 177.155 176.300 0.192 0.000 1.398 45 D CA 0.549 54.663 54.000 0.190 0.000 0.848 45 D CB -0.160 40.797 40.800 0.262 0.000 1.279 45 D HN 0.537 nan 8.370 nan 0.000 0.483 46 G N -0.103 108.793 108.800 0.160 0.000 2.131 46 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.201 46 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.201 46 G C -0.479 174.416 174.900 -0.009 0.000 1.000 46 G CA -0.534 44.594 45.100 0.047 0.000 0.680 46 G HN 0.243 nan 8.290 nan 0.000 0.514 47 Y N -1.033 119.300 120.300 0.054 0.000 2.458 47 Y HA 0.782 5.332 4.550 0.000 0.000 0.322 47 Y C 0.886 176.887 175.900 0.169 0.000 1.259 47 Y CA -0.104 58.039 58.100 0.072 0.000 1.302 47 Y CB 1.252 39.718 38.460 0.010 0.000 1.314 47 Y HN 0.235 nan 8.280 nan 0.000 0.509 48 Y N -0.846 119.544 120.300 0.150 0.000 1.958 48 Y HA 0.205 4.755 4.550 -0.000 0.000 0.166 48 Y C 0.108 176.046 175.900 0.064 0.000 1.756 48 Y CA -0.844 57.329 58.100 0.121 0.000 1.177 48 Y CB 0.477 39.009 38.460 0.120 0.000 3.445 48 Y HN 0.311 nan 8.280 nan 0.000 0.235 49 R N 2.442 122.828 120.500 -0.190 0.000 3.385 49 R HA 0.292 4.632 4.340 -0.000 0.000 0.236 49 R C 0.195 176.439 176.300 -0.094 0.000 1.663 49 R CA 0.699 56.634 56.100 -0.274 0.000 1.444 49 R CB -0.293 29.689 30.300 -0.530 0.000 1.218 49 R HN 0.679 nan 8.270 nan 0.000 0.575 50 G N 0.691 109.508 108.800 0.028 0.000 2.418 50 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 50 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 50 G C -0.899 174.022 174.900 0.036 0.000 1.202 50 G CA -0.689 44.446 45.100 0.058 0.000 1.061 50 G HN 0.319 nan 8.290 nan 0.000 0.563 51 R N -0.891 119.599 120.500 -0.016 0.000 3.673 51 R HA -0.171 4.169 4.340 -0.000 0.000 0.551 51 R C 0.472 176.609 176.300 -0.271 0.000 0.241 51 R CA 1.462 57.508 56.100 -0.089 0.000 1.708 51 R CB -1.249 29.014 30.300 -0.061 0.000 0.969 51 R HN 1.442 nan 8.270 nan 0.000 0.581 52 K N 0.705 120.916 120.400 -0.314 0.000 3.481 52 K HA 0.137 4.457 4.320 -0.000 0.000 0.166 52 K C -0.400 176.042 176.600 -0.264 0.000 1.032 52 K CA 0.188 56.145 56.287 -0.551 0.000 0.776 52 K CB 0.336 32.442 32.500 -0.657 0.000 0.797 52 K HN 0.439 nan 8.250 nan 0.000 0.516 53 V N 0.420 120.251 119.914 -0.139 0.000 2.617 53 V HA 0.202 4.322 4.120 -0.000 0.000 0.304 53 V C 0.411 176.474 176.094 -0.052 0.000 1.040 53 V CA -0.041 62.224 62.300 -0.059 0.000 1.149 53 V CB -0.541 31.285 31.823 0.004 0.000 0.914 53 V HN 0.519 nan 8.190 nan 0.000 0.487 54 I N 1.116 121.663 120.570 -0.038 0.000 8.362 54 I HA -0.031 4.139 4.170 -0.000 0.000 0.126 54 I C 0.425 176.524 176.117 -0.030 0.000 1.855 54 I CA 0.682 61.968 61.300 -0.023 0.000 2.037 54 I CB -1.105 36.890 38.000 -0.008 0.000 3.817 54 I HN 1.269 nan 8.210 nan 0.000 0.169 55 A N 4.921 127.730 122.820 -0.018 0.000 2.272 55 A HA 0.757 5.077 4.320 -0.000 0.000 0.275 55 A C 0.457 178.045 177.584 0.007 0.000 1.096 55 A CA 0.348 52.379 52.037 -0.010 0.000 0.822 55 A CB 0.555 19.551 19.000 -0.007 0.000 1.088 55 A HN 1.168 nan 8.150 nan 0.000 0.495 56 K N 0.000 120.411 120.400 0.018 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.303 56.287 0.027 0.000 0.000 56 K CB 0.000 32.511 32.500 0.017 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000