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 3i1n_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 3.339 123.254 119.914 0.002 0.000 3.048 2 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 2 V C -0.221 175.874 176.094 0.002 0.000 1.214 2 V CA -0.241 62.060 62.300 0.002 0.000 0.984 2 V CB 2.136 33.960 31.823 0.002 0.000 1.054 2 V HN 1.546 nan 8.190 nan 0.000 0.430 3 Q N 4.207 124.009 119.800 0.002 0.000 2.342 3 Q HA -0.018 4.322 4.340 -0.000 0.000 0.330 3 Q C 0.129 176.130 176.000 0.002 0.000 1.117 3 Q CA 0.702 56.506 55.803 0.002 0.000 1.010 3 Q CB 0.600 29.340 28.738 0.002 0.000 1.204 3 Q HN 0.774 nan 8.270 nan 0.000 0.400 4 Q N 1.407 121.209 119.800 0.002 0.000 2.259 4 Q HA 0.032 4.372 4.340 -0.000 0.000 0.201 4 Q C -0.384 175.617 176.000 0.001 0.000 0.938 4 Q CA 0.783 56.587 55.803 0.002 0.000 0.872 4 Q CB 0.549 29.288 28.738 0.002 0.000 0.971 4 Q HN 0.721 nan 8.270 nan 0.000 0.494 5 N N 0.527 119.228 118.700 0.002 0.000 2.272 5 N HA 0.171 4.911 4.740 -0.000 0.000 0.305 5 N C -1.293 174.218 175.510 0.001 0.000 1.103 5 N CA -0.698 52.353 53.050 0.001 0.000 0.791 5 N CB 1.628 40.116 38.487 0.001 0.000 1.356 5 N HN -0.105 nan 8.380 nan 0.000 0.486 6 K N 1.567 121.967 120.400 0.001 0.000 2.416 6 K HA 0.190 4.510 4.320 -0.000 0.000 0.283 6 K C -2.133 174.468 176.600 0.001 0.000 1.037 6 K CA -0.957 55.331 56.287 0.001 0.000 0.995 6 K CB 0.100 32.600 32.500 0.001 0.000 0.938 6 K HN 0.356 nan 8.250 nan 0.000 0.475 7 P HA 0.004 nan 4.420 nan 0.000 0.270 7 P C -0.762 176.538 177.300 0.001 0.000 1.223 7 P CA -0.325 62.776 63.100 0.001 0.000 0.785 7 P CB 0.667 32.368 31.700 0.002 0.000 0.923 8 T N -1.166 113.388 114.554 -0.000 0.000 2.882 8 T HA 0.159 4.508 4.350 -0.000 0.000 0.287 8 T C 1.314 176.012 174.700 -0.002 0.000 1.014 8 T CA -0.752 61.348 62.100 -0.001 0.000 1.049 8 T CB 0.831 69.698 68.868 -0.002 0.000 1.001 8 T HN 0.445 nan 8.240 nan 0.000 0.525 9 R N 1.184 121.682 120.500 -0.002 0.000 2.193 9 R HA -0.089 4.250 4.340 -0.000 0.000 0.229 9 R C 2.011 178.308 176.300 -0.005 0.000 1.110 9 R CA 1.909 58.007 56.100 -0.003 0.000 0.988 9 R CB -1.362 28.936 30.300 -0.003 0.000 0.871 9 R HN 0.653 nan 8.270 nan 0.000 0.458 10 S N 0.776 116.473 115.700 -0.005 0.000 2.355 10 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 10 S C 1.920 176.516 174.600 -0.008 0.000 1.031 10 S CA 1.425 59.621 58.200 -0.007 0.000 0.993 10 S CB -0.134 63.062 63.200 -0.006 0.000 0.859 10 S HN 0.368 nan 8.310 nan 0.000 0.453 11 K N 1.665 122.062 120.400 -0.004 0.000 2.097 11 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 11 K C 2.264 178.862 176.600 -0.003 0.000 1.049 11 K CA 1.234 57.519 56.287 -0.003 0.000 0.933 11 K CB -0.573 31.927 32.500 0.000 0.000 0.717 11 K HN 0.414 nan 8.250 nan 0.000 0.442 12 R N -0.392 120.107 120.500 -0.003 0.000 2.132 12 R HA -0.167 4.173 4.340 -0.000 0.000 0.233 12 R C 2.150 178.445 176.300 -0.007 0.000 1.125 12 R CA 2.243 58.341 56.100 -0.002 0.000 0.914 12 R CB -1.178 29.121 30.300 -0.003 0.000 0.845 12 R HN 0.374 nan 8.270 nan 0.000 0.431 13 G N 1.102 109.895 108.800 -0.011 0.000 2.649 13 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.220 13 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.220 13 G C 1.528 176.411 174.900 -0.029 0.000 1.189 13 G CA 1.686 46.774 45.100 -0.019 0.000 0.777 13 G HN 0.347 nan 8.290 nan 0.000 0.602 14 M N -0.245 119.340 119.600 -0.026 0.000 2.082 14 M HA -0.115 4.365 4.480 -0.000 0.000 0.258 14 M C 2.623 178.904 176.300 -0.032 0.000 1.071 14 M CA 1.940 57.219 55.300 -0.035 0.000 1.103 14 M CB -0.636 31.953 32.600 -0.019 0.000 1.307 14 M HN 0.263 nan 8.290 nan 0.000 0.409 15 R N 0.824 121.321 120.500 -0.005 0.000 2.185 15 R HA -0.163 4.177 4.340 -0.000 0.000 0.247 15 R C 1.720 178.031 176.300 0.019 0.000 1.159 15 R CA 1.583 57.694 56.100 0.018 0.000 0.988 15 R CB -0.093 30.217 30.300 0.017 0.000 0.871 15 R HN 0.381 nan 8.270 nan 0.000 0.458 16 R N -0.145 120.350 120.500 -0.009 0.000 2.320 16 R HA 0.027 4.367 4.340 -0.000 0.000 0.211 16 R C 2.033 178.297 176.300 -0.060 0.000 0.931 16 R CA 0.615 56.708 56.100 -0.012 0.000 1.071 16 R CB 0.279 30.572 30.300 -0.012 0.000 1.025 16 R HN 0.285 nan 8.270 nan 0.000 0.495 17 S N 0.490 116.101 115.700 -0.148 0.000 2.419 17 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 17 S C 1.360 175.733 174.600 -0.379 0.000 1.019 17 S CA 1.007 59.027 58.200 -0.299 0.000 0.982 17 S CB -0.228 62.730 63.200 -0.403 0.000 0.789 17 S HN 0.444 nan 8.310 nan 0.000 0.490 18 H N 0.059 119.129 119.070 0.000 0.000 2.551 18 H HA 0.261 4.817 4.556 -0.000 0.000 0.271 18 H C 0.702 176.030 175.328 0.001 0.000 0.984 18 H CA 0.367 56.416 56.048 0.001 0.000 1.164 18 H CB -0.157 29.605 29.762 0.001 0.000 1.437 18 H HN 0.425 nan 8.280 nan 0.000 0.550 19 D N 1.452 121.892 120.400 0.067 0.000 2.378 19 D HA 0.012 4.652 4.640 -0.000 0.000 0.222 19 D C 1.001 177.320 176.300 0.031 0.000 0.980 19 D CA 0.147 54.175 54.000 0.047 0.000 0.907 19 D CB 0.089 40.905 40.800 0.026 0.000 0.899 19 D HN 0.293 nan 8.370 nan 0.000 0.527 20 A N 0.282 123.118 122.820 0.026 0.000 2.407 20 A HA 0.381 4.701 4.320 -0.000 0.000 0.248 20 A C 0.385 177.981 177.584 0.019 0.000 1.082 20 A CA -0.375 51.671 52.037 0.015 0.000 0.785 20 A CB 0.325 19.329 19.000 0.007 0.000 1.020 20 A HN 0.151 nan 8.150 nan 0.000 0.489 21 L N 0.848 122.078 121.223 0.012 0.000 2.466 21 L HA 0.319 4.659 4.340 -0.000 0.000 0.257 21 L C 0.756 177.632 176.870 0.009 0.000 1.189 21 L CA -0.165 54.681 54.840 0.010 0.000 0.813 21 L CB 0.480 42.543 42.059 0.005 0.000 1.118 21 L HN 0.631 nan 8.230 nan 0.000 0.471 22 T N 1.153 115.711 114.554 0.007 0.000 2.795 22 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 22 T C 0.087 174.786 174.700 -0.001 0.000 0.980 22 T CA -0.505 61.598 62.100 0.005 0.000 1.012 22 T CB 1.436 70.309 68.868 0.007 0.000 0.936 22 T HN 0.678 nan 8.240 nan 0.000 0.457 23 A N 3.183 126.001 122.820 -0.003 0.000 2.366 23 A HA 0.429 4.749 4.320 -0.000 0.000 0.249 23 A C 1.490 179.067 177.584 -0.012 0.000 1.084 23 A CA -0.468 51.564 52.037 -0.008 0.000 0.794 23 A CB 0.141 19.136 19.000 -0.009 0.000 1.034 23 A HN 0.727 nan 8.150 nan 0.000 0.491 24 V N 1.264 121.167 119.914 -0.019 0.000 2.239 24 V HA -0.119 4.001 4.120 -0.000 0.000 0.242 24 V C 2.177 178.255 176.094 -0.028 0.000 1.038 24 V CA 2.718 65.003 62.300 -0.026 0.000 1.002 24 V CB -1.928 29.873 31.823 -0.036 0.000 0.641 24 V HN 1.902 nan 8.190 nan 0.000 0.449 25 T N -3.596 110.940 114.554 -0.031 0.000 9.266 25 T HA -0.361 3.989 4.350 -0.000 0.000 0.342 25 T C 1.091 175.766 174.700 -0.042 0.000 1.919 25 T CA 1.695 63.776 62.100 -0.031 0.000 2.973 25 T CB -2.070 66.785 68.868 -0.021 0.000 2.373 25 T HN 0.431 nan 8.240 nan 0.000 1.071 26 S N 1.108 116.778 115.700 -0.050 0.000 2.557 26 S HA 0.577 5.047 4.470 -0.000 0.000 0.223 26 S C 0.776 175.317 174.600 -0.098 0.000 0.969 26 S CA -0.202 57.962 58.200 -0.061 0.000 0.927 26 S CB -0.383 62.792 63.200 -0.042 0.000 0.806 26 S HN 0.809 nan 8.310 nan 0.000 0.489 27 L N 0.815 121.972 121.223 -0.111 0.000 2.439 27 L HA 0.796 5.136 4.340 -0.000 0.000 0.259 27 L C -0.318 176.425 176.870 -0.212 0.000 1.129 27 L CA -0.525 54.212 54.840 -0.172 0.000 0.803 27 L CB 1.215 43.194 42.059 -0.133 0.000 1.161 27 L HN 0.146 nan 8.230 nan 0.000 0.462 28 S N 0.200 115.679 115.700 -0.369 0.000 2.596 28 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 28 S C -0.762 173.655 174.600 -0.306 0.000 1.155 28 S CA -0.882 57.131 58.200 -0.313 0.000 0.827 28 S CB 1.536 64.573 63.200 -0.271 0.000 1.130 28 S HN 0.542 nan 8.310 nan 0.000 0.467 29 V N 1.561 121.416 119.914 -0.097 0.000 2.509 29 V HA 0.372 4.491 4.120 -0.000 0.000 0.284 29 V C 0.029 176.194 176.094 0.119 0.000 1.047 29 V CA -0.367 61.943 62.300 0.017 0.000 0.952 29 V CB 1.301 33.125 31.823 0.001 0.000 0.988 29 V HN 1.006 nan 8.190 nan 0.000 0.469 30 D N 2.983 123.502 120.400 0.199 0.000 2.351 30 D HA 0.135 4.775 4.640 -0.000 0.000 0.251 30 D C 1.336 177.653 176.300 0.028 0.000 1.137 30 D CA -0.192 53.891 54.000 0.139 0.000 0.879 30 D CB 1.091 41.939 40.800 0.080 0.000 1.181 30 D HN 0.644 nan 8.370 nan 0.000 0.448 31 K N 1.142 121.550 120.400 0.013 0.000 2.103 31 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 31 K C 1.221 177.793 176.600 -0.046 0.000 1.048 31 K CA 1.335 57.614 56.287 -0.014 0.000 0.930 31 K CB -0.251 32.242 32.500 -0.011 0.000 0.716 31 K HN 0.323 nan 8.250 nan 0.000 0.444 32 T N 0.382 114.890 114.554 -0.077 0.000 2.976 32 T HA -0.020 4.330 4.350 -0.000 0.000 0.257 32 T C 1.171 175.725 174.700 -0.245 0.000 1.051 32 T CA 0.648 62.670 62.100 -0.130 0.000 1.141 32 T CB 0.125 68.932 68.868 -0.102 0.000 0.881 32 T HN 0.489 nan 8.240 nan 0.000 0.461 33 S N 0.051 115.548 115.700 -0.338 0.000 2.739 33 S HA 0.709 5.179 4.470 -0.000 0.000 0.306 33 S C 1.396 175.901 174.600 -0.158 0.000 1.115 33 S CA -0.312 57.674 58.200 -0.356 0.000 0.985 33 S CB 1.329 64.155 63.200 -0.623 0.000 1.133 33 S HN 0.187 nan 8.310 nan 0.000 0.541 34 G N 0.250 108.984 108.800 -0.111 0.000 2.942 34 G HA2 0.084 4.044 3.960 -0.000 0.000 0.199 34 G HA3 0.084 4.044 3.960 -0.000 0.000 0.199 34 G C -0.317 174.575 174.900 -0.014 0.000 1.440 34 G CA 0.663 45.735 45.100 -0.047 0.000 0.815 34 G HN 0.957 nan 8.290 nan 0.000 0.675 35 E N 0.349 120.556 120.200 0.012 0.000 4.247 35 E HA -0.127 4.223 4.350 -0.000 0.000 0.264 35 E C 0.151 176.819 176.600 0.113 0.000 1.893 35 E CA 0.764 57.203 56.400 0.066 0.000 1.098 35 E CB -0.449 29.296 29.700 0.075 0.000 0.901 35 E HN 0.603 nan 8.360 nan 0.000 0.336 36 K N 1.477 121.928 120.400 0.085 0.000 2.118 36 K HA 0.449 4.769 4.320 -0.000 0.000 0.240 36 K C 0.404 177.106 176.600 0.169 0.000 1.035 36 K CA -0.070 56.253 56.287 0.060 0.000 0.899 36 K CB 0.454 32.954 32.500 0.000 0.000 1.085 36 K HN 0.740 nan 8.250 nan 0.000 0.498 37 H N -2.811 116.278 119.070 0.032 0.000 2.988 37 H HA 0.217 4.773 4.556 -0.000 0.000 0.284 37 H C -1.431 173.913 175.328 0.027 0.000 1.284 37 H CA -0.911 55.167 56.048 0.051 0.000 1.431 37 H CB -0.166 29.663 29.762 0.112 0.000 1.954 37 H HN 0.290 nan 8.280 nan 0.000 0.509 38 L N 2.164 123.428 121.223 0.068 0.000 2.483 38 L HA 0.212 4.552 4.340 -0.000 0.000 0.276 38 L C 1.349 178.308 176.870 0.148 0.000 1.213 38 L CA -0.301 54.511 54.840 -0.046 0.000 0.843 38 L CB 0.279 42.158 42.059 -0.300 0.000 1.107 38 L HN 0.683 nan 8.230 nan 0.000 0.487 39 R N 1.375 121.885 120.500 0.017 0.000 2.758 39 R HA -0.107 4.233 4.340 -0.000 0.000 0.263 39 R C 0.401 176.868 176.300 0.279 0.000 1.010 39 R CA 0.422 56.541 56.100 0.032 0.000 1.114 39 R CB -0.022 30.164 30.300 -0.190 0.000 0.985 39 R HN 0.760 nan 8.270 nan 0.000 0.439 40 H N -1.547 117.796 119.070 0.454 0.000 3.100 40 H HA -0.246 4.310 4.556 -0.000 0.000 0.271 40 H C -0.698 174.748 175.328 0.196 0.000 1.116 40 H CA 1.169 57.462 56.048 0.408 0.000 1.177 40 H CB -1.373 28.539 29.762 0.250 0.000 1.294 40 H HN 0.605 nan 8.280 nan 0.000 0.334 41 H N -0.974 118.247 119.070 0.251 0.000 2.670 41 H HA 0.384 4.940 4.556 -0.000 0.000 0.361 41 H C 0.271 175.552 175.328 -0.078 0.000 1.169 41 H CA -0.943 55.124 56.048 0.031 0.000 1.198 41 H CB 0.759 30.590 29.762 0.115 0.000 1.700 41 H HN -0.016 nan 8.280 nan 0.000 0.542 42 I N 1.554 122.070 120.570 -0.090 0.000 2.634 42 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 42 I C 1.196 177.349 176.117 0.059 0.000 1.124 42 I CA -0.219 61.039 61.300 -0.069 0.000 1.417 42 I CB 0.327 38.263 38.000 -0.107 0.000 1.396 42 I HN 0.695 nan 8.210 nan 0.000 0.571 43 T N 2.205 116.799 114.554 0.068 0.000 2.904 43 T HA 0.444 4.794 4.350 -0.000 0.000 0.290 43 T C 1.294 176.065 174.700 0.118 0.000 1.018 43 T CA -0.160 62.017 62.100 0.130 0.000 1.075 43 T CB 1.115 70.082 68.868 0.165 0.000 0.986 43 T HN 0.636 nan 8.240 nan 0.000 0.523 44 A N 1.544 124.432 122.820 0.114 0.000 1.986 44 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 44 A C 1.779 179.415 177.584 0.087 0.000 1.171 44 A CA 1.915 54.003 52.037 0.086 0.000 0.640 44 A CB -0.936 18.109 19.000 0.075 0.000 0.811 44 A HN 0.888 nan 8.150 nan 0.000 0.451 45 D N -1.658 118.824 120.400 0.138 0.000 2.340 45 D HA 0.332 4.972 4.640 -0.000 0.000 0.220 45 D C 1.122 177.476 176.300 0.089 0.000 1.039 45 D CA 1.133 55.229 54.000 0.160 0.000 0.866 45 D CB 0.039 41.002 40.800 0.272 0.000 0.913 45 D HN 0.621 nan 8.370 nan 0.000 0.523 46 G N 0.297 109.130 108.800 0.054 0.000 2.255 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 46 G C -0.476 174.284 174.900 -0.234 0.000 1.083 46 G CA -0.525 44.522 45.100 -0.088 0.000 0.826 46 G HN 0.252 nan 8.290 nan 0.000 0.493 47 Y N -0.881 119.432 120.300 0.021 0.000 2.420 47 Y HA 0.692 5.242 4.550 -0.000 0.000 0.334 47 Y C 0.155 176.101 175.900 0.076 0.000 1.094 47 Y CA -1.072 57.047 58.100 0.032 0.000 1.126 47 Y CB 1.850 40.317 38.460 0.011 0.000 1.217 47 Y HN 0.266 nan 8.280 nan 0.000 0.462 48 Y N 3.032 123.354 120.300 0.037 0.000 2.301 48 Y HA 0.376 4.926 4.550 -0.000 0.000 0.325 48 Y C -0.515 175.384 175.900 -0.001 0.000 1.103 48 Y CA -1.284 56.792 58.100 -0.041 0.000 1.182 48 Y CB 0.623 39.055 38.460 -0.046 0.000 1.139 48 Y HN 0.744 nan 8.280 nan 0.000 0.443 49 R N 3.860 124.159 120.500 -0.335 0.000 3.246 49 R HA -0.190 4.150 4.340 -0.000 0.000 0.260 49 R C 0.572 176.810 176.300 -0.103 0.000 1.034 49 R CA 0.801 56.717 56.100 -0.308 0.000 0.691 49 R CB -1.835 28.153 30.300 -0.520 0.000 1.186 49 R HN 1.271 nan 8.270 nan 0.000 0.416 50 G N 0.408 109.200 108.800 -0.012 0.000 2.641 50 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.254 50 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.254 50 G C -0.233 174.750 174.900 0.139 0.000 1.315 50 G CA 0.519 45.653 45.100 0.057 0.000 0.907 50 G HN 0.782 nan 8.290 nan 0.000 0.572 51 R N -1.890 118.705 120.500 0.158 0.000 1.198 51 R HA -0.113 4.227 4.340 -0.000 0.000 0.414 51 R C -0.166 176.206 176.300 0.121 0.000 1.352 51 R CA 1.112 57.288 56.100 0.127 0.000 1.314 51 R CB -0.164 30.169 30.300 0.057 0.000 3.677 51 R HN 1.042 nan 8.270 nan 0.000 0.487 52 K N 5.055 125.443 120.400 -0.021 0.000 2.244 52 K HA 0.279 4.599 4.320 -0.000 0.000 0.263 52 K C 0.015 176.482 176.600 -0.222 0.000 1.103 52 K CA -0.328 55.735 56.287 -0.374 0.000 0.966 52 K CB 0.507 32.770 32.500 -0.395 0.000 1.429 52 K HN 0.407 nan 8.250 nan 0.000 0.434 53 V N 0.911 120.721 119.914 -0.172 0.000 3.441 53 V HA 0.431 4.551 4.120 -0.000 0.000 0.300 53 V C 0.406 176.421 176.094 -0.132 0.000 1.062 53 V CA -0.975 61.269 62.300 -0.094 0.000 1.064 53 V CB 0.094 31.903 31.823 -0.023 0.000 1.197 53 V HN 0.631 nan 8.190 nan 0.000 0.451 54 I N 0.247 120.762 120.570 -0.090 0.000 4.719 54 I HA -0.258 3.912 4.170 -0.000 0.000 0.126 54 I C 1.513 177.567 176.117 -0.104 0.000 1.154 54 I CA 1.014 62.261 61.300 -0.087 0.000 2.669 54 I CB -1.840 36.110 38.000 -0.084 0.000 1.842 54 I HN 1.135 nan 8.210 nan 0.000 0.327 55 A N 6.250 129.022 122.820 -0.080 0.000 2.024 55 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 55 A C 1.299 178.844 177.584 -0.065 0.000 1.164 55 A CA 1.514 53.506 52.037 -0.075 0.000 0.643 55 A CB 0.035 19.006 19.000 -0.049 0.000 0.806 55 A HN 0.722 nan 8.150 nan 0.000 0.451 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 -0.033 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