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 3og0_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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 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 -0.714 119.200 119.914 -0.000 0.000 3.156 2 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 2 V C -0.418 175.676 176.094 -0.000 0.000 1.208 2 V CA -0.398 61.902 62.300 -0.000 0.000 1.063 2 V CB 1.023 32.846 31.823 -0.000 0.000 1.098 2 V HN 0.977 nan 8.190 nan 0.000 0.452 3 Q N 0.572 120.372 119.800 0.000 0.000 2.478 3 Q HA -0.011 4.329 4.340 -0.000 0.000 0.323 3 Q C 0.559 176.559 176.000 0.001 0.000 1.087 3 Q CA 0.972 56.775 55.803 0.000 0.000 1.056 3 Q CB -0.017 28.722 28.738 0.001 0.000 1.018 3 Q HN 0.861 nan 8.270 nan 0.000 0.387 4 Q N 3.057 122.857 119.800 0.000 0.000 2.403 4 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 4 Q C -0.753 175.247 176.000 0.001 0.000 0.932 4 Q CA 0.332 56.135 55.803 0.001 0.000 0.945 4 Q CB 0.430 29.169 28.738 0.000 0.000 1.045 4 Q HN 0.818 nan 8.270 nan 0.000 0.511 5 N N 0.067 118.768 118.700 0.001 0.000 2.371 5 N HA 0.117 4.857 4.740 -0.000 0.000 0.280 5 N C -1.845 173.666 175.510 0.002 0.000 1.084 5 N CA -0.594 52.456 53.050 0.001 0.000 0.892 5 N CB 1.536 40.024 38.487 0.001 0.000 1.653 5 N HN -0.042 nan 8.380 nan 0.000 0.480 6 K N 3.510 123.911 120.400 0.002 0.000 2.378 6 K HA 0.260 4.580 4.320 -0.000 0.000 0.288 6 K C -2.135 174.467 176.600 0.002 0.000 1.057 6 K CA -0.942 55.346 56.287 0.002 0.000 0.971 6 K CB 0.343 32.844 32.500 0.002 0.000 0.975 6 K HN 0.296 nan 8.250 nan 0.000 0.475 7 P HA -0.075 nan 4.420 nan 0.000 0.270 7 P C -0.376 176.926 177.300 0.004 0.000 1.221 7 P CA -0.150 62.953 63.100 0.003 0.000 0.788 7 P CB 0.497 32.200 31.700 0.004 0.000 0.904 8 T N -2.229 112.328 114.554 0.004 0.000 2.893 8 T HA 0.369 4.719 4.350 -0.000 0.000 0.281 8 T C 1.143 175.846 174.700 0.005 0.000 1.027 8 T CA -0.633 61.470 62.100 0.004 0.000 0.953 8 T CB 0.899 69.769 68.868 0.004 0.000 1.434 8 T HN 0.455 nan 8.240 nan 0.000 0.597 9 R N -0.204 120.299 120.500 0.004 0.000 2.189 9 R HA 0.209 4.549 4.340 -0.000 0.000 0.203 9 R C 2.461 178.764 176.300 0.005 0.000 1.012 9 R CA 0.812 56.915 56.100 0.005 0.000 1.015 9 R CB -0.790 29.512 30.300 0.004 0.000 0.938 9 R HN 0.500 nan 8.270 nan 0.000 0.472 10 S N 1.087 116.790 115.700 0.005 0.000 2.368 10 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 10 S C 1.905 176.510 174.600 0.008 0.000 1.029 10 S CA 1.302 59.505 58.200 0.006 0.000 0.988 10 S CB -0.032 63.171 63.200 0.005 0.000 0.838 10 S HN 0.217 nan 8.310 nan 0.000 0.462 11 K N 1.954 122.359 120.400 0.008 0.000 2.103 11 K HA 0.085 4.404 4.320 -0.000 0.000 0.204 11 K C 2.260 178.868 176.600 0.013 0.000 1.052 11 K CA 1.116 57.409 56.287 0.011 0.000 0.945 11 K CB -0.543 31.963 32.500 0.009 0.000 0.722 11 K HN 0.390 nan 8.250 nan 0.000 0.443 12 R N -0.377 120.129 120.500 0.011 0.000 2.073 12 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 12 R C 2.087 178.396 176.300 0.015 0.000 1.134 12 R CA 1.913 58.020 56.100 0.012 0.000 0.952 12 R CB -0.878 29.427 30.300 0.009 0.000 0.850 12 R HN 0.326 nan 8.270 nan 0.000 0.433 13 G N 1.137 109.945 108.800 0.012 0.000 2.459 13 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 13 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 13 G C 1.553 176.464 174.900 0.019 0.000 1.183 13 G CA 1.087 46.195 45.100 0.012 0.000 0.776 13 G HN 0.277 nan 8.290 nan 0.000 0.552 14 M N -0.072 119.540 119.600 0.019 0.000 2.089 14 M HA -0.157 4.323 4.480 -0.000 0.000 0.257 14 M C 2.570 178.900 176.300 0.049 0.000 1.071 14 M CA 1.868 57.185 55.300 0.029 0.000 1.096 14 M CB -0.259 32.356 32.600 0.025 0.000 1.330 14 M HN 0.257 nan 8.290 nan 0.000 0.403 15 R N 0.154 120.678 120.500 0.040 0.000 2.280 15 R HA -0.083 4.257 4.340 -0.000 0.000 0.207 15 R C 1.739 178.072 176.300 0.056 0.000 1.043 15 R CA 1.046 57.172 56.100 0.044 0.000 1.006 15 R CB 0.108 30.422 30.300 0.024 0.000 0.885 15 R HN 0.344 nan 8.270 nan 0.000 0.467 16 R N -0.418 120.112 120.500 0.051 0.000 2.206 16 R HA 0.032 4.372 4.340 -0.000 0.000 0.198 16 R C 2.273 178.608 176.300 0.059 0.000 0.986 16 R CA 0.802 56.931 56.100 0.049 0.000 1.029 16 R CB 0.163 30.479 30.300 0.027 0.000 0.966 16 R HN 0.268 nan 8.270 nan 0.000 0.487 17 S N 1.045 116.773 115.700 0.047 0.000 2.426 17 S HA -0.327 4.143 4.470 -0.000 0.000 0.253 17 S C 1.581 176.154 174.600 -0.045 0.000 1.104 17 S CA 1.739 59.932 58.200 -0.013 0.000 1.158 17 S CB -0.958 62.217 63.200 -0.042 0.000 1.043 17 S HN 0.456 nan 8.310 nan 0.000 0.443 18 H N 1.489 120.558 119.070 -0.001 0.000 2.563 18 H HA 0.079 4.635 4.556 -0.000 0.000 0.272 18 H C 0.288 175.616 175.328 -0.001 0.000 1.005 18 H CA 1.063 57.110 56.048 -0.001 0.000 1.171 18 H CB -0.224 29.538 29.762 -0.001 0.000 1.351 18 H HN 0.566 nan 8.280 nan 0.000 0.602 19 D N 0.721 121.174 120.400 0.088 0.000 2.325 19 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 19 D C 0.803 177.117 176.300 0.024 0.000 1.122 19 D CA -0.039 53.991 54.000 0.051 0.000 0.850 19 D CB -0.052 40.771 40.800 0.039 0.000 0.921 19 D HN 0.216 nan 8.370 nan 0.000 0.513 20 A N 0.619 123.445 122.820 0.009 0.000 2.477 20 A HA 0.305 4.625 4.320 -0.000 0.000 0.246 20 A C 0.738 178.324 177.584 0.003 0.000 1.078 20 A CA -0.260 51.774 52.037 -0.005 0.000 0.770 20 A CB 0.426 19.410 19.000 -0.027 0.000 1.011 20 A HN 0.193 nan 8.150 nan 0.000 0.494 21 L N 0.750 121.974 121.223 0.002 0.000 2.671 21 L HA 0.492 4.832 4.340 -0.000 0.000 0.188 21 L C 1.161 178.031 176.870 0.001 0.000 1.165 21 L CA -0.003 54.839 54.840 0.004 0.000 0.926 21 L CB 0.415 42.477 42.059 0.004 0.000 1.664 21 L HN 0.813 nan 8.230 nan 0.000 0.512 22 T N -1.446 113.109 114.554 0.001 0.000 2.903 22 T HA 0.663 5.013 4.350 -0.000 0.000 0.299 22 T C -0.376 174.322 174.700 -0.003 0.000 1.093 22 T CA -0.229 61.870 62.100 -0.002 0.000 1.002 22 T CB 1.596 70.464 68.868 -0.001 0.000 1.127 22 T HN 0.650 nan 8.240 nan 0.000 0.488 23 A N 1.896 124.713 122.820 -0.005 0.000 2.372 23 A HA 0.610 4.929 4.320 -0.000 0.000 0.271 23 A C 1.184 178.763 177.584 -0.008 0.000 1.470 23 A CA 0.211 52.245 52.037 -0.006 0.000 0.827 23 A CB -0.354 18.642 19.000 -0.007 0.000 1.405 23 A HN 0.914 nan 8.150 nan 0.000 0.536 24 V N -1.944 117.964 119.914 -0.010 0.000 3.484 24 V HA 0.136 4.256 4.120 -0.000 0.000 0.252 24 V C 0.466 176.548 176.094 -0.021 0.000 1.282 24 V CA 1.058 63.349 62.300 -0.015 0.000 1.104 24 V CB -0.382 31.434 31.823 -0.012 0.000 0.868 24 V HN 1.087 nan 8.190 nan 0.000 0.457 25 T N 0.933 115.478 114.554 -0.016 0.000 4.223 25 T HA -0.173 4.177 4.350 -0.000 0.000 0.347 25 T C 0.195 174.883 174.700 -0.020 0.000 0.755 25 T CA 0.431 62.521 62.100 -0.016 0.000 1.967 25 T CB -1.928 66.929 68.868 -0.018 0.000 1.861 25 T HN 0.782 nan 8.240 nan 0.000 0.898 26 S N -0.849 114.841 115.700 -0.016 0.000 3.657 26 S HA -0.017 4.453 4.470 -0.000 0.000 0.793 26 S C -0.187 174.396 174.600 -0.028 0.000 1.375 26 S CA 0.045 58.236 58.200 -0.015 0.000 1.212 26 S CB -0.181 63.011 63.200 -0.013 0.000 0.468 26 S HN 0.729 nan 8.310 nan 0.000 0.550 27 L N 0.739 121.950 121.223 -0.021 0.000 2.327 27 L HA 0.757 5.097 4.340 -0.000 0.000 0.258 27 L C 0.910 177.766 176.870 -0.023 0.000 1.024 27 L CA -0.661 54.155 54.840 -0.041 0.000 0.825 27 L CB 1.450 43.506 42.059 -0.006 0.000 1.386 27 L HN 1.036 nan 8.230 nan 0.000 0.417 28 S N 0.030 115.691 115.700 -0.066 0.000 2.646 28 S HA 0.749 5.219 4.470 -0.000 0.000 0.273 28 S C -0.192 174.532 174.600 0.206 0.000 1.168 28 S CA -0.624 57.583 58.200 0.011 0.000 1.013 28 S CB 1.984 65.149 63.200 -0.059 0.000 1.098 28 S HN 0.501 nan 8.310 nan 0.000 0.544 29 V N 0.432 120.470 119.914 0.207 0.000 2.891 29 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 29 V C -1.671 174.446 176.094 0.039 0.000 1.171 29 V CA -0.781 61.610 62.300 0.150 0.000 0.943 29 V CB 1.895 33.747 31.823 0.050 0.000 1.037 29 V HN 1.053 nan 8.190 nan 0.000 0.427 30 D N 4.521 124.849 120.400 -0.119 0.000 2.458 30 D HA 0.154 4.794 4.640 -0.000 0.000 0.243 30 D C 1.277 177.525 176.300 -0.087 0.000 1.146 30 D CA 0.399 54.324 54.000 -0.126 0.000 0.877 30 D CB 1.478 42.187 40.800 -0.151 0.000 1.176 30 D HN 0.647 nan 8.370 nan 0.000 0.461 31 K N 1.699 122.064 120.400 -0.058 0.000 2.089 31 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 31 K C 1.817 178.376 176.600 -0.069 0.000 1.048 31 K CA 1.735 57.992 56.287 -0.049 0.000 0.926 31 K CB -0.435 32.046 32.500 -0.031 0.000 0.714 31 K HN 0.444 nan 8.250 nan 0.000 0.448 32 T N 1.154 115.666 114.554 -0.070 0.000 2.502 32 T HA -0.147 4.203 4.350 -0.000 0.000 0.258 32 T C 1.616 176.171 174.700 -0.243 0.000 1.146 32 T CA 1.485 63.518 62.100 -0.111 0.000 1.208 32 T CB -0.228 68.626 68.868 -0.025 0.000 0.864 32 T HN 0.184 nan 8.240 nan 0.000 0.402 33 S N -0.431 115.013 115.700 -0.426 0.000 2.481 33 S HA 0.514 4.984 4.470 -0.000 0.000 0.267 33 S C 1.346 175.816 174.600 -0.216 0.000 1.174 33 S CA -0.161 57.791 58.200 -0.412 0.000 1.027 33 S CB 0.378 63.200 63.200 -0.631 0.000 1.117 33 S HN 0.643 nan 8.310 nan 0.000 0.495 34 G N 0.140 108.839 108.800 -0.168 0.000 3.969 34 G HA2 0.311 4.271 3.960 -0.000 0.000 0.291 34 G HA3 0.311 4.271 3.960 -0.000 0.000 0.291 34 G C -0.700 174.165 174.900 -0.057 0.000 1.016 34 G CA -0.308 44.738 45.100 -0.091 0.000 0.819 34 G HN 0.489 nan 8.290 nan 0.000 0.493 35 E N 1.670 121.826 120.200 -0.074 0.000 2.259 35 E HA 0.259 4.609 4.350 -0.000 0.000 0.281 35 E C -0.157 176.477 176.600 0.057 0.000 1.037 35 E CA -0.351 56.040 56.400 -0.015 0.000 0.854 35 E CB 0.973 30.658 29.700 -0.025 0.000 1.051 35 E HN 0.366 nan 8.360 nan 0.000 0.409 36 K N 4.041 124.499 120.400 0.097 0.000 2.316 36 K HA 0.172 4.492 4.320 -0.000 0.000 0.289 36 K C -0.249 176.502 176.600 0.252 0.000 1.070 36 K CA -0.591 55.793 56.287 0.161 0.000 0.928 36 K CB 0.310 32.863 32.500 0.088 0.000 1.039 36 K HN 0.571 nan 8.250 nan 0.000 0.480 37 H N 1.835 120.968 119.070 0.105 0.000 2.747 37 H HA 0.278 4.834 4.556 -0.000 0.000 0.371 37 H C -0.584 174.840 175.328 0.160 0.000 1.161 37 H CA -1.518 54.665 56.048 0.226 0.000 1.167 37 H CB 0.770 30.717 29.762 0.309 0.000 1.732 37 H HN 0.497 nan 8.280 nan 0.000 0.544 38 L N 2.393 123.582 121.223 -0.057 0.000 2.700 38 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 38 L C 1.282 177.768 176.870 -0.641 0.000 1.176 38 L CA 0.250 54.757 54.840 -0.556 0.000 0.961 38 L CB -0.137 41.346 42.059 -0.961 0.000 1.249 38 L HN 0.469 nan 8.230 nan 0.000 0.487 39 R N 2.912 123.162 120.500 -0.418 0.000 2.504 39 R HA -0.086 4.254 4.340 -0.000 0.000 0.291 39 R C 0.212 176.461 176.300 -0.085 0.000 0.974 39 R CA 0.596 56.498 56.100 -0.330 0.000 1.077 39 R CB -0.135 30.057 30.300 -0.179 0.000 0.926 39 R HN 0.674 nan 8.270 nan 0.000 0.407 40 H N -0.661 118.384 119.070 -0.042 0.000 3.088 40 H HA -0.186 4.370 4.556 -0.000 0.000 0.236 40 H C -0.603 174.931 175.328 0.343 0.000 1.218 40 H CA 1.309 57.437 56.048 0.133 0.000 1.103 40 H CB -1.527 28.268 29.762 0.055 0.000 1.222 40 H HN 0.853 nan 8.280 nan 0.000 0.325 41 H N -1.627 117.668 119.070 0.376 0.000 2.947 41 H HA 0.559 5.115 4.556 -0.000 0.000 0.290 41 H C -0.891 174.736 175.328 0.499 0.000 1.430 41 H CA -1.398 54.861 56.048 0.352 0.000 1.189 41 H CB 0.544 30.415 29.762 0.181 0.000 1.875 41 H HN 0.029 nan 8.280 nan 0.000 0.568 42 I N 2.589 123.078 120.570 -0.135 0.000 2.385 42 I HA 0.186 4.356 4.170 -0.000 0.000 0.294 42 I C 1.169 177.104 176.117 -0.303 0.000 0.988 42 I CA -0.008 61.212 61.300 -0.134 0.000 1.265 42 I CB 1.227 39.103 38.000 -0.207 0.000 1.388 42 I HN 0.867 nan 8.210 nan 0.000 0.480 43 T N 2.826 117.353 114.554 -0.046 0.000 2.766 43 T HA 0.309 4.659 4.350 -0.000 0.000 0.295 43 T C 1.238 175.926 174.700 -0.020 0.000 1.024 43 T CA 0.002 62.099 62.100 -0.005 0.000 1.018 43 T CB 0.850 69.725 68.868 0.013 0.000 1.002 43 T HN 0.622 nan 8.240 nan 0.000 0.532 44 A N 0.300 123.136 122.820 0.027 0.000 2.121 44 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 44 A C 1.664 179.265 177.584 0.028 0.000 1.154 44 A CA 1.149 53.198 52.037 0.021 0.000 0.679 44 A CB -0.667 18.357 19.000 0.041 0.000 0.795 44 A HN 0.855 nan 8.150 nan 0.000 0.458 45 D N -1.984 118.460 120.400 0.074 0.000 2.379 45 D HA 0.326 4.966 4.640 -0.000 0.000 0.208 45 D C 1.227 177.503 176.300 -0.040 0.000 1.065 45 D CA 1.131 55.191 54.000 0.099 0.000 0.848 45 D CB 0.442 41.410 40.800 0.281 0.000 0.949 45 D HN 0.490 nan 8.370 nan 0.000 0.509 46 G N -0.276 108.483 108.800 -0.069 0.000 2.144 46 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 46 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 46 G C -0.127 174.615 174.900 -0.263 0.000 0.988 46 G CA -0.449 44.536 45.100 -0.192 0.000 0.659 46 G HN 0.274 nan 8.290 nan 0.000 0.522 47 Y N -1.353 118.925 120.300 -0.036 0.000 2.374 47 Y HA 0.648 5.198 4.550 -0.000 0.000 0.322 47 Y C 1.153 177.079 175.900 0.044 0.000 1.275 47 Y CA 0.223 58.311 58.100 -0.020 0.000 1.307 47 Y CB 1.103 39.523 38.460 -0.067 0.000 1.282 47 Y HN 0.132 nan 8.280 nan 0.000 0.509 48 Y N 0.048 120.375 120.300 0.045 0.000 3.211 48 Y HA 0.277 4.827 4.550 -0.000 0.000 0.149 48 Y C -0.436 175.480 175.900 0.027 0.000 0.903 48 Y CA -0.494 57.610 58.100 0.007 0.000 1.888 48 Y CB 0.872 39.349 38.460 0.028 0.000 1.355 48 Y HN 0.476 nan 8.280 nan 0.000 0.280 49 R N 0.425 120.941 120.500 0.027 0.000 3.101 49 R HA 0.407 4.747 4.340 -0.000 0.000 0.242 49 R C 0.080 176.394 176.300 0.022 0.000 1.831 49 R CA -0.040 56.018 56.100 -0.071 0.000 1.321 49 R CB 0.580 30.748 30.300 -0.219 0.000 1.512 49 R HN 0.603 nan 8.270 nan 0.000 0.568 50 G N 2.232 111.057 108.800 0.040 0.000 2.225 50 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 50 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 50 G C -0.313 174.633 174.900 0.078 0.000 1.024 50 G CA 0.596 45.727 45.100 0.052 0.000 0.784 50 G HN 0.602 nan 8.290 nan 0.000 0.507 51 R N -0.957 119.612 120.500 0.115 0.000 2.698 51 R HA 0.695 5.035 4.340 -0.000 0.000 0.275 51 R C -0.822 175.529 176.300 0.085 0.000 1.001 51 R CA -1.051 55.109 56.100 0.099 0.000 0.896 51 R CB 1.877 32.248 30.300 0.119 0.000 1.218 51 R HN 0.043 nan 8.270 nan 0.000 0.462 52 K N 2.941 123.337 120.400 -0.006 0.000 2.578 52 K HA 0.266 4.586 4.320 -0.000 0.000 0.250 52 K C -0.195 176.310 176.600 -0.158 0.000 0.955 52 K CA -0.285 55.898 56.287 -0.173 0.000 0.825 52 K CB 1.772 34.127 32.500 -0.242 0.000 1.151 52 K HN 0.556 nan 8.250 nan 0.000 0.432 53 V N 3.499 123.303 119.914 -0.183 0.000 4.825 53 V HA 0.317 4.437 4.120 -0.000 0.000 0.171 53 V C 2.203 178.208 176.094 -0.148 0.000 1.220 53 V CA 0.218 62.436 62.300 -0.136 0.000 1.426 53 V CB -1.266 30.486 31.823 -0.118 0.000 1.936 53 V HN 0.772 nan 8.190 nan 0.000 0.388 54 I N 0.734 121.223 120.570 -0.135 0.000 4.509 54 I HA -0.113 4.057 4.170 -0.000 0.000 0.077 54 I C 1.720 177.769 176.117 -0.114 0.000 0.683 54 I CA 2.916 64.149 61.300 -0.112 0.000 0.952 54 I CB -1.346 36.592 38.000 -0.103 0.000 0.810 54 I HN 0.997 nan 8.210 nan 0.000 0.345 55 A N -1.692 121.059 122.820 -0.114 0.000 3.416 55 A HA 0.113 4.433 4.320 -0.000 0.000 0.198 55 A C 0.720 178.264 177.584 -0.067 0.000 1.377 55 A CA -0.324 51.657 52.037 -0.094 0.000 1.281 55 A CB -0.693 18.269 19.000 -0.064 0.000 0.987 55 A HN 0.491 nan 8.150 nan 0.000 0.424 56 K N 0.000 120.369 120.400 -0.051 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.269 56.287 -0.030 0.000 0.000 56 K CB 0.000 32.484 32.500 -0.027 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000