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 3ofr_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 3.684 123.600 119.914 0.002 0.000 2.925 2 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 2 V C 0.221 176.317 176.094 0.002 0.000 1.104 2 V CA -0.298 62.003 62.300 0.002 0.000 0.954 2 V CB 2.088 33.912 31.823 0.002 0.000 1.022 2 V HN 1.351 nan 8.190 nan 0.000 0.427 3 Q N 4.262 124.063 119.800 0.002 0.000 2.352 3 Q HA -0.042 4.298 4.340 -0.000 0.000 0.326 3 Q C 0.132 176.133 176.000 0.002 0.000 1.135 3 Q CA 0.734 56.538 55.803 0.002 0.000 1.000 3 Q CB 0.600 29.339 28.738 0.002 0.000 1.237 3 Q HN 0.750 nan 8.270 nan 0.000 0.409 4 Q N 1.373 121.174 119.800 0.002 0.000 2.297 4 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 4 Q C -0.428 175.573 176.000 0.001 0.000 0.931 4 Q CA 0.716 56.520 55.803 0.002 0.000 0.885 4 Q CB 0.567 29.306 28.738 0.002 0.000 0.991 4 Q HN 0.723 nan 8.270 nan 0.000 0.498 5 N N 0.331 119.032 118.700 0.001 0.000 2.240 5 N HA 0.173 4.913 4.740 -0.000 0.000 0.302 5 N C -1.347 174.164 175.510 0.001 0.000 1.106 5 N CA -0.696 52.355 53.050 0.001 0.000 0.778 5 N CB 1.637 40.125 38.487 0.001 0.000 1.431 5 N HN -0.115 nan 8.380 nan 0.000 0.479 6 K N 1.458 121.858 120.400 0.001 0.000 2.447 6 K HA 0.181 4.500 4.320 -0.000 0.000 0.281 6 K C -2.160 174.441 176.600 0.001 0.000 1.031 6 K CA -0.957 55.330 56.287 0.001 0.000 1.019 6 K CB 0.066 32.567 32.500 0.001 0.000 0.918 6 K HN 0.336 nan 8.250 nan 0.000 0.476 7 P HA -0.030 nan 4.420 nan 0.000 0.265 7 P C -0.701 176.599 177.300 -0.000 0.000 1.193 7 P CA -0.154 62.947 63.100 0.001 0.000 0.765 7 P CB 0.711 32.412 31.700 0.002 0.000 0.823 8 T N -0.027 114.527 114.554 -0.001 0.000 2.856 8 T HA 0.054 4.404 4.350 -0.000 0.000 0.306 8 T C 1.324 176.023 174.700 -0.002 0.000 1.062 8 T CA -0.653 61.447 62.100 -0.002 0.000 1.083 8 T CB 0.719 69.585 68.868 -0.002 0.000 0.984 8 T HN 0.451 nan 8.240 nan 0.000 0.542 9 R N 0.981 121.479 120.500 -0.003 0.000 2.237 9 R HA -0.057 4.283 4.340 -0.000 0.000 0.219 9 R C 1.921 178.218 176.300 -0.006 0.000 1.080 9 R CA 1.669 57.766 56.100 -0.004 0.000 0.995 9 R CB -1.134 29.163 30.300 -0.004 0.000 0.875 9 R HN 0.646 nan 8.270 nan 0.000 0.462 10 S N 0.445 116.141 115.700 -0.006 0.000 2.414 10 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 10 S C 1.779 176.373 174.600 -0.009 0.000 1.022 10 S CA 1.031 59.226 58.200 -0.008 0.000 0.958 10 S CB -0.021 63.175 63.200 -0.008 0.000 0.797 10 S HN 0.361 nan 8.310 nan 0.000 0.493 11 K N 1.770 122.166 120.400 -0.006 0.000 2.116 11 K HA 0.151 4.471 4.320 -0.000 0.000 0.203 11 K C 2.204 178.801 176.600 -0.005 0.000 1.052 11 K CA 0.938 57.222 56.287 -0.005 0.000 0.952 11 K CB -0.452 32.047 32.500 -0.001 0.000 0.729 11 K HN 0.306 nan 8.250 nan 0.000 0.446 12 R N -0.254 120.244 120.500 -0.004 0.000 2.143 12 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 12 R C 2.143 178.437 176.300 -0.010 0.000 1.126 12 R CA 2.265 58.363 56.100 -0.004 0.000 0.927 12 R CB -1.135 29.163 30.300 -0.003 0.000 0.860 12 R HN 0.392 nan 8.270 nan 0.000 0.433 13 G N 0.717 109.509 108.800 -0.013 0.000 2.574 13 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 13 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 13 G C 1.490 176.370 174.900 -0.034 0.000 1.173 13 G CA 1.557 46.644 45.100 -0.022 0.000 0.772 13 G HN 0.342 nan 8.290 nan 0.000 0.585 14 M N -0.461 119.119 119.600 -0.032 0.000 2.132 14 M HA 0.026 4.506 4.480 -0.000 0.000 0.263 14 M C 2.613 178.885 176.300 -0.047 0.000 1.065 14 M CA 1.387 56.659 55.300 -0.047 0.000 1.122 14 M CB -0.360 32.223 32.600 -0.029 0.000 1.365 14 M HN 0.211 nan 8.290 nan 0.000 0.411 15 R N 1.024 121.515 120.500 -0.015 0.000 2.103 15 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 15 R C 1.716 178.019 176.300 0.006 0.000 1.142 15 R CA 1.681 57.787 56.100 0.009 0.000 0.960 15 R CB -0.081 30.227 30.300 0.013 0.000 0.858 15 R HN 0.282 nan 8.270 nan 0.000 0.439 16 R N 0.135 120.626 120.500 -0.015 0.000 2.328 16 R HA -0.001 4.339 4.340 -0.000 0.000 0.206 16 R C 1.882 178.143 176.300 -0.064 0.000 0.990 16 R CA 0.614 56.706 56.100 -0.015 0.000 1.085 16 R CB 0.100 30.394 30.300 -0.011 0.000 0.998 16 R HN 0.272 nan 8.270 nan 0.000 0.484 17 S N 0.014 115.619 115.700 -0.157 0.000 2.469 17 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 17 S C 1.180 175.539 174.600 -0.401 0.000 0.998 17 S CA 0.897 58.911 58.200 -0.309 0.000 0.957 17 S CB -0.051 62.895 63.200 -0.424 0.000 0.764 17 S HN 0.450 nan 8.310 nan 0.000 0.514 18 H N -0.153 118.917 119.070 0.001 0.000 2.827 18 H HA 0.276 4.832 4.556 -0.000 0.000 0.269 18 H C 0.626 175.954 175.328 0.001 0.000 1.031 18 H CA 0.179 56.228 56.048 0.001 0.000 1.202 18 H CB -0.040 29.723 29.762 0.001 0.000 1.511 18 H HN 0.424 nan 8.280 nan 0.000 0.517 19 D N 1.660 122.110 120.400 0.084 0.000 2.384 19 D HA -0.018 4.622 4.640 -0.000 0.000 0.222 19 D C 1.056 177.379 176.300 0.037 0.000 0.976 19 D CA 0.209 54.241 54.000 0.053 0.000 0.915 19 D CB 0.031 40.848 40.800 0.029 0.000 0.896 19 D HN 0.267 nan 8.370 nan 0.000 0.523 20 A N 0.604 123.444 122.820 0.034 0.000 2.511 20 A HA 0.249 4.569 4.320 -0.000 0.000 0.242 20 A C 0.517 178.116 177.584 0.024 0.000 1.069 20 A CA -0.249 51.801 52.037 0.022 0.000 0.763 20 A CB 0.082 19.092 19.000 0.017 0.000 1.001 20 A HN 0.159 nan 8.150 nan 0.000 0.498 21 L N 1.487 122.719 121.223 0.016 0.000 2.476 21 L HA 0.297 4.637 4.340 -0.000 0.000 0.264 21 L C 0.714 177.592 176.870 0.013 0.000 1.224 21 L CA 0.021 54.869 54.840 0.014 0.000 0.821 21 L CB 0.180 42.245 42.059 0.009 0.000 1.101 21 L HN 0.653 nan 8.230 nan 0.000 0.488 22 T N 0.680 115.241 114.554 0.011 0.000 2.779 22 T HA 0.580 4.930 4.350 -0.000 0.000 0.280 22 T C 0.072 174.774 174.700 0.004 0.000 0.987 22 T CA -0.591 61.514 62.100 0.009 0.000 0.966 22 T CB 1.637 70.511 68.868 0.011 0.000 0.933 22 T HN 0.705 nan 8.240 nan 0.000 0.442 23 A N 2.640 125.461 122.820 0.001 0.000 2.346 23 A HA 0.478 4.798 4.320 -0.000 0.000 0.252 23 A C 1.508 179.089 177.584 -0.005 0.000 1.089 23 A CA -0.485 51.551 52.037 -0.003 0.000 0.797 23 A CB 0.080 19.078 19.000 -0.004 0.000 1.047 23 A HN 0.715 nan 8.150 nan 0.000 0.494 24 V N 0.790 120.697 119.914 -0.011 0.000 2.273 24 V HA -0.112 4.008 4.120 -0.000 0.000 0.242 24 V C 2.227 178.313 176.094 -0.014 0.000 1.035 24 V CA 2.781 65.073 62.300 -0.014 0.000 1.013 24 V CB -1.894 29.915 31.823 -0.024 0.000 0.652 24 V HN 1.895 nan 8.190 nan 0.000 0.452 25 T N -2.874 111.669 114.554 -0.019 0.000 12.057 25 T HA -0.405 3.945 4.350 -0.000 0.000 0.412 25 T C 1.203 175.885 174.700 -0.029 0.000 1.495 25 T CA 1.805 63.893 62.100 -0.020 0.000 2.454 25 T CB -2.014 66.847 68.868 -0.012 0.000 2.808 25 T HN 0.490 nan 8.240 nan 0.000 0.847 26 S N 2.133 117.817 115.700 -0.026 0.000 2.743 26 S HA 0.580 5.050 4.470 -0.000 0.000 0.230 26 S C 0.684 175.250 174.600 -0.058 0.000 0.950 26 S CA -0.138 58.045 58.200 -0.029 0.000 0.976 26 S CB -0.931 62.268 63.200 -0.002 0.000 0.779 26 S HN 0.814 nan 8.310 nan 0.000 0.487 27 L N 0.036 121.211 121.223 -0.080 0.000 2.375 27 L HA 0.854 5.194 4.340 -0.000 0.000 0.268 27 L C -0.191 176.565 176.870 -0.189 0.000 1.058 27 L CA -0.659 54.098 54.840 -0.137 0.000 0.803 27 L CB 1.742 43.733 42.059 -0.113 0.000 1.212 27 L HN 0.136 nan 8.230 nan 0.000 0.451 28 S N 0.865 116.353 115.700 -0.354 0.000 2.806 28 S HA 0.815 5.285 4.470 -0.000 0.000 0.306 28 S C -0.686 173.672 174.600 -0.403 0.000 1.167 28 S CA -0.805 57.190 58.200 -0.342 0.000 0.847 28 S CB 1.753 64.768 63.200 -0.307 0.000 1.216 28 S HN 0.541 nan 8.310 nan 0.000 0.532 29 V N 1.184 120.980 119.914 -0.197 0.000 2.555 29 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 29 V C -0.749 175.383 176.094 0.065 0.000 1.038 29 V CA -0.651 61.619 62.300 -0.049 0.000 0.887 29 V CB 1.595 33.396 31.823 -0.037 0.000 0.991 29 V HN 0.987 nan 8.190 nan 0.000 0.434 30 D N 2.835 123.332 120.400 0.161 0.000 2.383 30 D HA 0.121 4.761 4.640 -0.000 0.000 0.252 30 D C 1.380 177.680 176.300 0.001 0.000 1.166 30 D CA -0.091 53.980 54.000 0.119 0.000 0.879 30 D CB 1.066 41.903 40.800 0.062 0.000 1.164 30 D HN 0.684 nan 8.370 nan 0.000 0.462 31 K N 1.384 121.780 120.400 -0.006 0.000 2.281 31 K HA -0.150 4.169 4.320 -0.000 0.000 0.203 31 K C 0.665 177.229 176.600 -0.060 0.000 1.046 31 K CA 1.440 57.709 56.287 -0.030 0.000 0.938 31 K CB 0.072 32.557 32.500 -0.025 0.000 0.737 31 K HN 0.350 nan 8.250 nan 0.000 0.458 32 T N -0.346 114.145 114.554 -0.105 0.000 2.999 32 T HA 0.057 4.407 4.350 -0.000 0.000 0.247 32 T C 0.477 175.000 174.700 -0.296 0.000 1.012 32 T CA 0.202 62.203 62.100 -0.166 0.000 1.048 32 T CB 0.479 69.263 68.868 -0.139 0.000 1.020 32 T HN 0.428 nan 8.240 nan 0.000 0.478 33 S N 0.068 115.537 115.700 -0.384 0.000 2.689 33 S HA 0.725 5.195 4.470 -0.000 0.000 0.306 33 S C 1.396 175.897 174.600 -0.165 0.000 1.104 33 S CA -0.376 57.600 58.200 -0.374 0.000 0.973 33 S CB 1.330 64.146 63.200 -0.641 0.000 1.121 33 S HN 0.182 nan 8.310 nan 0.000 0.523 34 G N 0.503 109.239 108.800 -0.107 0.000 2.941 34 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.206 34 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.206 34 G C -0.232 174.656 174.900 -0.019 0.000 1.403 34 G CA 0.843 45.914 45.100 -0.048 0.000 0.805 34 G HN 0.998 nan 8.290 nan 0.000 0.689 35 E N 0.217 120.423 120.200 0.010 0.000 3.702 35 E HA -0.134 4.216 4.350 -0.000 0.000 0.159 35 E C -0.013 176.650 176.600 0.105 0.000 1.963 35 E CA 0.703 57.142 56.400 0.066 0.000 0.824 35 E CB -0.692 29.050 29.700 0.070 0.000 1.065 35 E HN 0.576 nan 8.360 nan 0.000 0.346 36 K N 1.208 121.648 120.400 0.066 0.000 2.149 36 K HA 0.331 4.651 4.320 -0.000 0.000 0.245 36 K C 0.325 177.003 176.600 0.130 0.000 1.024 36 K CA 0.194 56.495 56.287 0.025 0.000 0.899 36 K CB 0.373 32.866 32.500 -0.011 0.000 1.038 36 K HN 0.647 nan 8.250 nan 0.000 0.496 37 H N -1.999 117.087 119.070 0.026 0.000 3.057 37 H HA 0.225 4.781 4.556 -0.000 0.000 0.308 37 H C -1.454 173.894 175.328 0.033 0.000 1.276 37 H CA -0.889 55.189 56.048 0.050 0.000 1.325 37 H CB -0.134 29.691 29.762 0.104 0.000 1.963 37 H HN 0.298 nan 8.280 nan 0.000 0.524 38 L N 2.197 123.501 121.223 0.135 0.000 2.485 38 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 38 L C 1.230 178.233 176.870 0.222 0.000 1.207 38 L CA -0.232 54.616 54.840 0.014 0.000 0.855 38 L CB 0.326 42.215 42.059 -0.282 0.000 1.114 38 L HN 0.693 nan 8.230 nan 0.000 0.485 39 R N 2.090 122.653 120.500 0.106 0.000 2.522 39 R HA -0.037 4.303 4.340 -0.000 0.000 0.284 39 R C 0.010 176.502 176.300 0.319 0.000 1.032 39 R CA 0.207 56.368 56.100 0.101 0.000 1.049 39 R CB -0.052 30.214 30.300 -0.056 0.000 0.956 39 R HN 0.784 nan 8.270 nan 0.000 0.422 40 H N -0.785 118.568 119.070 0.472 0.000 3.257 40 H HA -0.185 4.371 4.556 -0.000 0.000 0.222 40 H C -0.938 174.584 175.328 0.323 0.000 1.143 40 H CA 1.219 57.546 56.048 0.465 0.000 1.152 40 H CB -1.691 28.237 29.762 0.278 0.000 1.188 40 H HN 0.713 nan 8.280 nan 0.000 0.315 41 H N -0.664 118.609 119.070 0.338 0.000 2.621 41 H HA 0.384 4.940 4.556 -0.000 0.000 0.360 41 H C 0.256 175.613 175.328 0.048 0.000 1.163 41 H CA -0.957 55.159 56.048 0.113 0.000 1.194 41 H CB 0.743 30.594 29.762 0.148 0.000 1.649 41 H HN 0.006 nan 8.280 nan 0.000 0.532 42 I N 2.184 122.750 120.570 -0.007 0.000 2.775 42 I HA -0.055 4.114 4.170 -0.000 0.000 0.290 42 I C 1.186 177.362 176.117 0.098 0.000 1.203 42 I CA 0.105 61.410 61.300 0.009 0.000 1.433 42 I CB -0.289 37.679 38.000 -0.055 0.000 1.354 42 I HN 0.698 nan 8.210 nan 0.000 0.579 43 T N 2.801 117.404 114.554 0.082 0.000 2.868 43 T HA 0.471 4.821 4.350 -0.000 0.000 0.292 43 T C 1.286 176.064 174.700 0.129 0.000 1.028 43 T CA -0.195 61.987 62.100 0.137 0.000 1.059 43 T CB 1.183 70.148 68.868 0.162 0.000 0.991 43 T HN 0.623 nan 8.240 nan 0.000 0.531 44 A N 1.595 124.490 122.820 0.124 0.000 1.865 44 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 44 A C 1.990 179.630 177.584 0.094 0.000 1.191 44 A CA 1.693 53.785 52.037 0.093 0.000 0.623 44 A CB -1.088 17.960 19.000 0.080 0.000 0.826 44 A HN 0.918 nan 8.150 nan 0.000 0.444 45 D N -0.879 119.605 120.400 0.140 0.000 2.403 45 D HA 0.125 4.765 4.640 -0.000 0.000 0.227 45 D C 1.149 177.506 176.300 0.095 0.000 0.995 45 D CA 1.349 55.444 54.000 0.158 0.000 0.928 45 D CB -0.285 40.669 40.800 0.256 0.000 0.887 45 D HN 0.751 nan 8.370 nan 0.000 0.529 46 G N 0.172 109.016 108.800 0.074 0.000 2.288 46 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.205 46 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.205 46 G C -0.435 174.340 174.900 -0.208 0.000 1.071 46 G CA -0.517 44.540 45.100 -0.072 0.000 0.788 46 G HN 0.233 nan 8.290 nan 0.000 0.491 47 Y N -1.071 119.241 120.300 0.019 0.000 2.528 47 Y HA 0.736 5.286 4.550 -0.000 0.000 0.335 47 Y C 0.120 176.056 175.900 0.061 0.000 1.093 47 Y CA -1.202 56.913 58.100 0.024 0.000 1.134 47 Y CB 1.937 40.399 38.460 0.003 0.000 1.253 47 Y HN 0.281 nan 8.280 nan 0.000 0.478 48 Y N 2.074 122.401 120.300 0.046 0.000 2.283 48 Y HA 0.348 4.898 4.550 -0.000 0.000 0.329 48 Y C -0.643 175.254 175.900 -0.004 0.000 1.181 48 Y CA -1.193 56.874 58.100 -0.054 0.000 1.283 48 Y CB 0.481 38.906 38.460 -0.058 0.000 1.186 48 Y HN 0.749 nan 8.280 nan 0.000 0.436 49 R N 3.606 123.915 120.500 -0.318 0.000 3.281 49 R HA -0.169 4.171 4.340 -0.000 0.000 0.271 49 R C 0.733 176.993 176.300 -0.066 0.000 1.099 49 R CA 0.756 56.699 56.100 -0.260 0.000 0.732 49 R CB -1.762 28.304 30.300 -0.390 0.000 1.269 49 R HN 1.400 nan 8.270 nan 0.000 0.412 50 G N 0.863 109.665 108.800 0.004 0.000 2.550 50 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.277 50 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.277 50 G C -0.111 174.904 174.900 0.192 0.000 1.190 50 G CA 0.523 45.671 45.100 0.080 0.000 0.971 50 G HN 0.667 nan 8.290 nan 0.000 0.559 51 R N -0.142 120.452 120.500 0.157 0.000 2.205 51 R HA -0.178 4.162 4.340 -0.000 0.000 0.308 51 R C 0.501 176.868 176.300 0.110 0.000 1.114 51 R CA 1.283 57.455 56.100 0.120 0.000 1.049 51 R CB -0.680 29.659 30.300 0.065 0.000 2.891 51 R HN 0.899 nan 8.270 nan 0.000 0.511 52 K N 3.751 124.159 120.400 0.012 0.000 2.351 52 K HA 0.140 4.460 4.320 -0.000 0.000 0.287 52 K C 0.591 177.036 176.600 -0.258 0.000 1.068 52 K CA -0.212 55.779 56.287 -0.492 0.000 0.998 52 K CB 0.451 32.500 32.500 -0.753 0.000 0.968 52 K HN 0.350 nan 8.250 nan 0.000 0.464 53 V N 1.843 121.637 119.914 -0.199 0.000 3.613 53 V HA 0.342 4.462 4.120 -0.000 0.000 0.283 53 V C 0.536 176.544 176.094 -0.144 0.000 1.052 53 V CA -1.066 61.168 62.300 -0.110 0.000 0.937 53 V CB 0.105 31.903 31.823 -0.043 0.000 1.241 53 V HN 0.727 nan 8.190 nan 0.000 0.429 54 I N 0.317 120.828 120.570 -0.098 0.000 3.027 54 I HA -0.270 3.899 4.170 -0.000 0.000 0.126 54 I C 1.564 177.617 176.117 -0.108 0.000 0.916 54 I CA 1.086 62.332 61.300 -0.091 0.000 2.774 54 I CB -1.982 35.968 38.000 -0.083 0.000 0.809 54 I HN 1.023 nan 8.210 nan 0.000 0.349 55 A N 5.607 128.374 122.820 -0.089 0.000 2.125 55 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 55 A C 1.498 179.042 177.584 -0.066 0.000 1.156 55 A CA 1.155 53.140 52.037 -0.086 0.000 0.671 55 A CB -0.014 18.951 19.000 -0.059 0.000 0.794 55 A HN 0.683 nan 8.150 nan 0.000 0.459 56 K N 0.000 120.368 120.400 -0.053 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 -0.032 0.000 0.000 56 K CB 0.000 32.485 32.500 -0.024 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000