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 2qao_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 0.429 120.344 119.914 0.001 0.000 3.182 2 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 2 V C -0.389 175.706 176.094 0.002 0.000 1.240 2 V CA -0.968 61.333 62.300 0.001 0.000 1.063 2 V CB 2.013 33.837 31.823 0.001 0.000 1.076 2 V HN 1.091 nan 8.190 nan 0.000 0.446 3 Q N 0.204 120.005 119.800 0.002 0.000 2.307 3 Q HA 0.396 4.736 4.340 -0.000 0.000 0.259 3 Q C 0.305 176.306 176.000 0.001 0.000 0.998 3 Q CA -0.232 55.572 55.803 0.002 0.000 0.923 3 Q CB 1.312 30.052 28.738 0.002 0.000 1.196 3 Q HN 0.650 nan 8.270 nan 0.000 0.416 4 Q N 2.185 121.986 119.800 0.001 0.000 2.369 4 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 4 Q C -0.402 175.598 176.000 0.001 0.000 0.963 4 Q CA 0.823 56.627 55.803 0.001 0.000 0.894 4 Q CB 0.389 29.128 28.738 0.001 0.000 0.965 4 Q HN 0.705 nan 8.270 nan 0.000 0.475 5 N N -0.347 118.353 118.700 0.001 0.000 2.242 5 N HA 0.155 4.895 4.740 -0.000 0.000 0.292 5 N C -1.613 173.898 175.510 0.001 0.000 1.125 5 N CA -0.587 52.463 53.050 0.001 0.000 0.783 5 N CB 1.587 40.075 38.487 0.001 0.000 1.558 5 N HN -0.141 nan 8.380 nan 0.000 0.472 6 K N 2.508 122.908 120.400 0.001 0.000 2.338 6 K HA 0.270 4.590 4.320 -0.000 0.000 0.290 6 K C -2.328 174.273 176.600 0.001 0.000 1.069 6 K CA -1.176 55.112 56.287 0.001 0.000 0.941 6 K CB 0.296 32.797 32.500 0.000 0.000 1.023 6 K HN 0.280 nan 8.250 nan 0.000 0.477 7 P HA -0.070 nan 4.420 nan 0.000 0.260 7 P C -0.472 176.828 177.300 -0.000 0.000 1.185 7 P CA 0.103 63.204 63.100 0.001 0.000 0.763 7 P CB 0.750 32.451 31.700 0.002 0.000 0.776 8 T N 2.491 117.044 114.554 -0.000 0.000 2.932 8 T HA -0.014 4.336 4.350 -0.000 0.000 0.312 8 T C 1.753 176.451 174.700 -0.003 0.000 1.071 8 T CA -0.314 61.785 62.100 -0.001 0.000 1.128 8 T CB 0.368 69.235 68.868 -0.002 0.000 0.984 8 T HN 0.469 nan 8.240 nan 0.000 0.549 9 R N 2.617 123.115 120.500 -0.003 0.000 2.159 9 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 9 R C 2.408 178.704 176.300 -0.006 0.000 1.131 9 R CA 1.906 58.003 56.100 -0.004 0.000 0.982 9 R CB -0.864 29.433 30.300 -0.004 0.000 0.868 9 R HN 0.549 nan 8.270 nan 0.000 0.453 10 S N 1.318 117.014 115.700 -0.006 0.000 2.344 10 S HA -0.218 4.252 4.470 -0.000 0.000 0.217 10 S C 1.958 176.553 174.600 -0.009 0.000 1.033 10 S CA 1.702 59.897 58.200 -0.008 0.000 1.017 10 S CB -0.231 62.965 63.200 -0.006 0.000 0.941 10 S HN 0.424 nan 8.310 nan 0.000 0.430 11 K N 1.572 121.969 120.400 -0.006 0.000 2.059 11 K HA -0.139 4.181 4.320 -0.000 0.000 0.212 11 K C 2.353 178.949 176.600 -0.005 0.000 1.050 11 K CA 1.976 58.261 56.287 -0.004 0.000 0.927 11 K CB -0.715 31.785 32.500 -0.000 0.000 0.714 11 K HN 0.478 nan 8.250 nan 0.000 0.447 12 R N -0.588 119.909 120.500 -0.005 0.000 2.112 12 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 12 R C 2.220 178.513 176.300 -0.011 0.000 1.137 12 R CA 2.230 58.327 56.100 -0.005 0.000 0.944 12 R CB -1.025 29.272 30.300 -0.005 0.000 0.857 12 R HN 0.408 nan 8.270 nan 0.000 0.435 13 G N 0.590 109.380 108.800 -0.016 0.000 2.421 13 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 13 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 13 G C 1.526 176.400 174.900 -0.042 0.000 1.171 13 G CA 0.980 46.064 45.100 -0.027 0.000 0.775 13 G HN 0.286 nan 8.290 nan 0.000 0.543 14 M N -0.172 119.405 119.600 -0.038 0.000 2.143 14 M HA -0.141 4.339 4.480 -0.000 0.000 0.258 14 M C 2.582 178.847 176.300 -0.059 0.000 1.071 14 M CA 1.620 56.889 55.300 -0.052 0.000 1.088 14 M CB -0.318 32.267 32.600 -0.024 0.000 1.360 14 M HN 0.215 nan 8.290 nan 0.000 0.404 15 R N 0.508 120.995 120.500 -0.022 0.000 2.090 15 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 15 R C 1.709 178.005 176.300 -0.005 0.000 1.110 15 R CA 1.174 57.279 56.100 0.009 0.000 0.973 15 R CB 0.058 30.369 30.300 0.018 0.000 0.869 15 R HN 0.287 nan 8.270 nan 0.000 0.440 16 R N 0.248 120.730 120.500 -0.030 0.000 2.325 16 R HA 0.009 4.349 4.340 -0.000 0.000 0.214 16 R C 1.940 178.192 176.300 -0.080 0.000 0.961 16 R CA 0.607 56.688 56.100 -0.032 0.000 1.086 16 R CB 0.218 30.504 30.300 -0.023 0.000 1.037 16 R HN 0.313 nan 8.270 nan 0.000 0.493 17 S N 0.316 115.910 115.700 -0.176 0.000 2.356 17 S HA -0.168 4.303 4.470 -0.000 0.000 0.223 17 S C 1.438 175.848 174.600 -0.316 0.000 1.032 17 S CA 0.807 58.823 58.200 -0.307 0.000 1.005 17 S CB -0.237 62.654 63.200 -0.516 0.000 0.867 17 S HN 0.425 nan 8.310 nan 0.000 0.449 18 H N 0.740 119.809 119.070 -0.001 0.000 2.533 18 H HA 0.292 4.848 4.556 -0.000 0.000 0.271 18 H C 0.400 175.727 175.328 -0.001 0.000 1.000 18 H CA 0.492 56.539 56.048 -0.001 0.000 1.149 18 H CB -0.222 29.540 29.762 -0.001 0.000 1.375 18 H HN 0.433 nan 8.280 nan 0.000 0.582 19 D N 0.956 121.387 120.400 0.051 0.000 2.355 19 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 19 D C 1.248 177.560 176.300 0.021 0.000 1.004 19 D CA 0.073 54.095 54.000 0.036 0.000 0.880 19 D CB 0.188 40.998 40.800 0.017 0.000 0.911 19 D HN 0.311 nan 8.370 nan 0.000 0.528 20 A N 0.282 123.109 122.820 0.013 0.000 2.475 20 A HA 0.239 4.559 4.320 -0.000 0.000 0.239 20 A C 0.516 178.109 177.584 0.016 0.000 1.087 20 A CA -0.008 52.034 52.037 0.008 0.000 0.779 20 A CB 0.206 19.206 19.000 0.001 0.000 1.036 20 A HN 0.215 nan 8.150 nan 0.000 0.506 21 L N -0.731 120.499 121.223 0.011 0.000 2.657 21 L HA 0.580 4.920 4.340 -0.000 0.000 0.240 21 L C 0.952 177.830 176.870 0.012 0.000 1.151 21 L CA -0.208 54.639 54.840 0.012 0.000 0.831 21 L CB 1.522 43.586 42.059 0.009 0.000 1.539 21 L HN 0.851 nan 8.230 nan 0.000 0.511 22 T N -1.447 113.114 114.554 0.011 0.000 2.888 22 T HA 0.703 5.053 4.350 -0.000 0.000 0.288 22 T C -0.104 174.601 174.700 0.009 0.000 1.063 22 T CA 0.059 62.165 62.100 0.011 0.000 1.010 22 T CB 1.658 70.532 68.868 0.010 0.000 1.214 22 T HN 0.649 nan 8.240 nan 0.000 0.533 23 A N 0.551 123.376 122.820 0.009 0.000 3.591 23 A HA 0.640 4.960 4.320 -0.000 0.000 0.163 23 A C 1.055 178.645 177.584 0.010 0.000 1.876 23 A CA 0.820 52.863 52.037 0.010 0.000 1.380 23 A CB -0.567 18.438 19.000 0.010 0.000 1.777 23 A HN 1.445 nan 8.150 nan 0.000 0.720 24 V N -4.534 115.387 119.914 0.012 0.000 3.432 24 V HA 0.269 4.389 4.120 -0.000 0.000 0.290 24 V C 0.631 176.733 176.094 0.013 0.000 1.591 24 V CA 1.078 63.386 62.300 0.013 0.000 1.069 24 V CB -0.894 30.939 31.823 0.016 0.000 0.892 24 V HN 1.977 nan 8.190 nan 0.000 0.436 25 T N -1.491 113.071 114.554 0.012 0.000 4.093 25 T HA -0.298 4.052 4.350 -0.000 0.000 0.334 25 T C 0.409 175.120 174.700 0.017 0.000 0.773 25 T CA 1.716 63.823 62.100 0.013 0.000 1.900 25 T CB -2.900 65.975 68.868 0.011 0.000 1.911 25 T HN 2.839 nan 8.240 nan 0.000 0.844 26 S N -1.140 114.571 115.700 0.018 0.000 3.217 26 S HA 0.030 4.500 4.470 -0.000 0.000 0.857 26 S C 0.143 174.758 174.600 0.025 0.000 1.078 26 S CA 0.298 58.511 58.200 0.022 0.000 1.169 26 S CB -1.210 62.003 63.200 0.022 0.000 0.822 26 S HN 1.824 nan 8.310 nan 0.000 0.256 27 L N 2.927 124.167 121.223 0.028 0.000 2.721 27 L HA 0.982 5.322 4.340 -0.000 0.000 0.154 27 L C 1.213 178.105 176.870 0.036 0.000 1.831 27 L CA 0.379 55.234 54.840 0.024 0.000 2.816 27 L CB -0.583 41.491 42.059 0.025 0.000 3.008 27 L HN 1.006 nan 8.230 nan 0.000 0.696 28 S N -2.000 113.732 115.700 0.053 0.000 2.579 28 S HA 0.731 5.201 4.470 -0.000 0.000 0.272 28 S C -1.665 173.117 174.600 0.303 0.000 1.141 28 S CA -0.555 57.727 58.200 0.137 0.000 0.843 28 S CB 1.652 64.922 63.200 0.118 0.000 1.122 28 S HN 0.606 nan 8.310 nan 0.000 0.468 29 V N 2.441 122.493 119.914 0.231 0.000 2.628 29 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 29 V C -0.483 175.637 176.094 0.043 0.000 1.045 29 V CA -0.579 61.803 62.300 0.136 0.000 0.905 29 V CB 1.822 33.679 31.823 0.056 0.000 0.997 29 V HN 1.056 nan 8.190 nan 0.000 0.436 30 D N 3.735 124.059 120.400 -0.127 0.000 2.377 30 D HA 0.279 4.919 4.640 -0.000 0.000 0.245 30 D C 0.672 176.918 176.300 -0.090 0.000 1.196 30 D CA -0.026 53.867 54.000 -0.178 0.000 0.962 30 D CB 1.692 42.331 40.800 -0.267 0.000 1.127 30 D HN 0.577 nan 8.370 nan 0.000 0.471 31 K N -0.649 119.709 120.400 -0.069 0.000 2.202 31 K HA 0.101 4.421 4.320 -0.000 0.000 0.201 31 K C 1.758 178.328 176.600 -0.050 0.000 1.051 31 K CA 0.688 56.947 56.287 -0.046 0.000 0.977 31 K CB -0.003 32.477 32.500 -0.033 0.000 0.792 31 K HN 0.281 nan 8.250 nan 0.000 0.469 32 T N 0.442 114.969 114.554 -0.045 0.000 3.085 32 T HA 0.065 4.415 4.350 -0.000 0.000 0.263 32 T C 0.167 174.763 174.700 -0.173 0.000 1.127 32 T CA 0.473 62.550 62.100 -0.039 0.000 1.103 32 T CB -0.158 68.780 68.868 0.117 0.000 0.921 32 T HN 0.284 nan 8.240 nan 0.000 0.510 33 S N -0.843 114.725 115.700 -0.220 0.000 2.565 33 S HA 0.510 4.980 4.470 -0.000 0.000 0.274 33 S C 0.629 175.121 174.600 -0.180 0.000 1.144 33 S CA -0.700 57.342 58.200 -0.265 0.000 0.849 33 S CB 1.136 64.032 63.200 -0.505 0.000 1.103 33 S HN 0.083 nan 8.310 nan 0.000 0.455 34 G N 0.404 109.125 108.800 -0.132 0.000 3.135 34 G HA2 0.107 4.067 3.960 -0.000 0.000 0.208 34 G HA3 0.107 4.067 3.960 -0.000 0.000 0.208 34 G C 0.152 175.007 174.900 -0.074 0.000 1.212 34 G CA -0.115 44.937 45.100 -0.081 0.000 0.928 34 G HN 0.640 nan 8.290 nan 0.000 0.500 35 E N 0.737 120.863 120.200 -0.124 0.000 2.603 35 E HA -0.049 4.301 4.350 -0.000 0.000 0.242 35 E C 0.396 176.998 176.600 0.003 0.000 1.083 35 E CA 0.420 56.764 56.400 -0.093 0.000 0.950 35 E CB 0.524 30.124 29.700 -0.167 0.000 0.952 35 E HN 0.311 nan 8.360 nan 0.000 0.498 36 K N 4.988 125.418 120.400 0.050 0.000 2.111 36 K HA -0.013 4.307 4.320 -0.000 0.000 0.249 36 K C 0.095 176.800 176.600 0.174 0.000 1.157 36 K CA -0.282 56.069 56.287 0.107 0.000 1.048 36 K CB -0.139 32.395 32.500 0.057 0.000 1.498 36 K HN 0.443 nan 8.250 nan 0.000 0.344 37 H N 1.972 121.066 119.070 0.040 0.000 2.595 37 H HA 0.267 4.823 4.556 -0.000 0.000 0.346 37 H C -0.618 174.761 175.328 0.085 0.000 1.181 37 H CA -1.144 54.934 56.048 0.050 0.000 1.242 37 H CB 0.639 30.442 29.762 0.070 0.000 1.652 37 H HN 0.269 nan 8.280 nan 0.000 0.548 38 L N 1.957 123.104 121.223 -0.127 0.000 2.426 38 L HA 0.143 4.483 4.340 -0.000 0.000 0.271 38 L C 0.807 177.560 176.870 -0.195 0.000 1.169 38 L CA -0.451 54.349 54.840 -0.066 0.000 0.836 38 L CB 0.386 42.535 42.059 0.150 0.000 1.112 38 L HN 0.539 nan 8.230 nan 0.000 0.465 39 R N 2.912 123.354 120.500 -0.096 0.000 2.502 39 R HA -0.041 4.299 4.340 -0.000 0.000 0.292 39 R C 0.060 176.374 176.300 0.024 0.000 0.998 39 R CA 0.351 56.420 56.100 -0.052 0.000 1.056 39 R CB -0.206 30.132 30.300 0.062 0.000 0.939 39 R HN 0.736 nan 8.270 nan 0.000 0.411 40 H N -0.883 118.187 119.070 0.001 0.000 3.022 40 H HA -0.202 4.354 4.556 -0.000 0.000 0.258 40 H C -0.685 174.552 175.328 -0.151 0.000 1.212 40 H CA 1.834 57.914 56.048 0.052 0.000 1.126 40 H CB -1.735 27.962 29.762 -0.110 0.000 1.267 40 H HN 0.932 nan 8.280 nan 0.000 0.345 41 H N -2.781 116.098 119.070 -0.319 0.000 3.139 41 H HA 0.344 4.900 4.556 -0.000 0.000 0.325 41 H C -0.424 174.703 175.328 -0.336 0.000 1.146 41 H CA -1.250 54.443 56.048 -0.592 0.000 1.351 41 H CB 0.698 30.303 29.762 -0.261 0.000 2.005 41 H HN -0.016 nan 8.280 nan 0.000 0.517 42 I N 2.518 122.893 120.570 -0.325 0.000 2.969 42 I HA -0.239 3.931 4.170 -0.000 0.000 0.226 42 I C 1.445 177.612 176.117 0.083 0.000 0.934 42 I CA 1.640 62.900 61.300 -0.066 0.000 2.519 42 I CB -0.881 37.069 38.000 -0.083 0.000 0.774 42 I HN 0.957 nan 8.210 nan 0.000 0.366 43 T N 2.557 117.210 114.554 0.166 0.000 2.810 43 T HA 0.569 4.919 4.350 -0.000 0.000 0.277 43 T C 1.219 175.977 174.700 0.097 0.000 0.973 43 T CA -0.137 62.058 62.100 0.159 0.000 0.949 43 T CB 1.225 70.143 68.868 0.084 0.000 1.075 43 T HN 0.706 nan 8.240 nan 0.000 0.537 44 A N 0.352 123.218 122.820 0.077 0.000 2.259 44 A HA 0.116 4.436 4.320 -0.000 0.000 0.212 44 A C 0.509 178.133 177.584 0.067 0.000 1.178 44 A CA 1.087 53.154 52.037 0.050 0.000 0.734 44 A CB -1.001 18.019 19.000 0.033 0.000 0.774 44 A HN 0.937 nan 8.150 nan 0.000 0.481 45 D N -4.066 116.409 120.400 0.125 0.000 3.256 45 D HA 0.402 5.042 4.640 -0.000 0.000 0.332 45 D C 0.674 177.102 176.300 0.214 0.000 1.327 45 D CA 0.278 54.377 54.000 0.165 0.000 0.735 45 D CB -0.386 40.525 40.800 0.185 0.000 1.280 45 D HN 0.381 nan 8.370 nan 0.000 0.572 46 G N -0.484 108.380 108.800 0.106 0.000 2.245 46 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.264 46 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.264 46 G C 0.047 174.931 174.900 -0.026 0.000 0.985 46 G CA 0.246 45.350 45.100 0.006 0.000 0.625 46 G HN 0.403 nan 8.290 nan 0.000 0.536 47 Y N -0.855 119.462 120.300 0.029 0.000 2.295 47 Y HA 0.642 5.192 4.550 0.000 0.000 0.331 47 Y C 1.022 176.998 175.900 0.126 0.000 1.311 47 Y CA 0.393 58.519 58.100 0.043 0.000 1.430 47 Y CB 0.593 39.044 38.460 -0.015 0.000 1.339 47 Y HN 0.277 nan 8.280 nan 0.000 0.552 48 Y N -1.125 119.241 120.300 0.110 0.000 2.066 48 Y HA 0.310 4.860 4.550 -0.000 0.000 0.158 48 Y C -0.354 175.566 175.900 0.032 0.000 1.862 48 Y CA -1.050 57.094 58.100 0.073 0.000 1.247 48 Y CB 0.522 39.043 38.460 0.102 0.000 2.847 48 Y HN 0.231 nan 8.280 nan 0.000 0.255 49 R N 2.852 123.058 120.500 -0.489 0.000 2.878 49 R HA 0.284 4.624 4.340 -0.000 0.000 0.239 49 R C 0.342 176.536 176.300 -0.177 0.000 1.515 49 R CA 0.767 56.584 56.100 -0.471 0.000 1.210 49 R CB -0.221 29.648 30.300 -0.718 0.000 1.209 49 R HN 0.751 nan 8.270 nan 0.000 0.610 50 G N 2.425 111.191 108.800 -0.057 0.000 2.564 50 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.273 50 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.273 50 G C -0.116 174.822 174.900 0.063 0.000 1.242 50 G CA -0.069 45.038 45.100 0.013 0.000 0.951 50 G HN 0.725 nan 8.290 nan 0.000 0.564 51 R N -0.620 119.903 120.500 0.038 0.000 3.446 51 R HA -0.246 4.094 4.340 -0.000 0.000 0.615 51 R C 0.374 176.626 176.300 -0.079 0.000 0.241 51 R CA 1.746 57.844 56.100 -0.004 0.000 1.893 51 R CB -1.238 29.046 30.300 -0.028 0.000 0.853 51 R HN 1.735 nan 8.270 nan 0.000 0.626 52 K N 0.179 120.449 120.400 -0.216 0.000 2.589 52 K HA 0.240 4.560 4.320 -0.000 0.000 0.298 52 K C -1.121 175.308 176.600 -0.285 0.000 1.136 52 K CA -0.161 55.815 56.287 -0.519 0.000 1.020 52 K CB 1.111 32.963 32.500 -1.080 0.000 1.345 52 K HN 0.460 nan 8.250 nan 0.000 0.478 53 V N 1.813 121.624 119.914 -0.172 0.000 2.966 53 V HA 0.629 4.749 4.120 -0.000 0.000 0.317 53 V C 0.607 176.649 176.094 -0.087 0.000 1.070 53 V CA -1.105 61.142 62.300 -0.088 0.000 1.008 53 V CB 0.928 32.743 31.823 -0.013 0.000 1.070 53 V HN 0.871 nan 8.190 nan 0.000 0.457 54 I N -0.343 120.194 120.570 -0.054 0.000 8.555 54 I HA -0.119 4.051 4.170 -0.000 0.000 0.126 54 I C 0.678 176.764 176.117 -0.052 0.000 1.837 54 I CA 0.524 61.800 61.300 -0.040 0.000 2.075 54 I CB -0.936 37.049 38.000 -0.026 0.000 3.814 54 I HN 1.195 nan 8.210 nan 0.000 0.181 55 A N 5.191 127.988 122.820 -0.039 0.000 2.455 55 A HA 0.431 4.751 4.320 -0.000 0.000 0.244 55 A C 0.815 178.387 177.584 -0.019 0.000 1.099 55 A CA 0.694 52.710 52.037 -0.034 0.000 0.786 55 A CB 0.195 19.182 19.000 -0.022 0.000 1.051 55 A HN 1.188 nan 8.150 nan 0.000 0.508 56 K N 0.000 120.396 120.400 -0.007 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.294 56.287 0.011 0.000 0.000 56 K CB 0.000 32.505 32.500 0.009 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000