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 3ofq_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 0.000 177.583 177.584 -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 18.999 19.000 -0.001 0.000 0.831 2 V N -0.206 119.708 119.914 -0.001 0.000 3.204 2 V HA 0.687 4.807 4.120 -0.000 0.000 0.316 2 V C -0.103 175.991 176.094 -0.001 0.000 1.160 2 V CA -0.256 62.044 62.300 -0.001 0.000 1.044 2 V CB 0.948 32.770 31.823 -0.001 0.000 1.136 2 V HN 1.092 nan 8.190 nan 0.000 0.455 3 Q N 0.440 120.239 119.800 -0.001 0.000 2.549 3 Q HA -0.092 4.248 4.340 -0.000 0.000 0.347 3 Q C 0.448 176.448 176.000 -0.000 0.000 1.081 3 Q CA 1.140 56.943 55.803 -0.001 0.000 1.093 3 Q CB -0.014 28.723 28.738 -0.000 0.000 1.067 3 Q HN 0.863 nan 8.270 nan 0.000 0.398 4 Q N 2.615 122.414 119.800 -0.000 0.000 2.360 4 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 4 Q C -0.789 175.211 176.000 -0.000 0.000 0.915 4 Q CA 0.187 55.990 55.803 -0.000 0.000 0.943 4 Q CB 0.461 29.199 28.738 -0.000 0.000 1.064 4 Q HN 0.827 nan 8.270 nan 0.000 0.511 5 N N 0.039 118.739 118.700 0.000 0.000 2.431 5 N HA 0.090 4.830 4.740 -0.000 0.000 0.275 5 N C -1.794 173.717 175.510 0.001 0.000 1.091 5 N CA -0.601 52.449 53.050 0.000 0.000 0.922 5 N CB 1.279 39.766 38.487 0.000 0.000 1.666 5 N HN -0.158 nan 8.380 nan 0.000 0.484 6 K N 3.391 123.792 120.400 0.001 0.000 2.436 6 K HA 0.225 4.545 4.320 -0.000 0.000 0.282 6 K C -2.254 174.347 176.600 0.001 0.000 1.044 6 K CA -0.680 55.608 56.287 0.001 0.000 1.028 6 K CB 0.200 32.700 32.500 0.001 0.000 0.919 6 K HN 0.289 nan 8.250 nan 0.000 0.474 7 P HA 0.043 nan 4.420 nan 0.000 0.273 7 P C -0.479 176.822 177.300 0.002 0.000 1.258 7 P CA -0.340 62.761 63.100 0.002 0.000 0.802 7 P CB 0.273 31.974 31.700 0.002 0.000 1.040 8 T N -2.937 111.619 114.554 0.003 0.000 2.893 8 T HA 0.395 4.745 4.350 -0.000 0.000 0.281 8 T C 0.960 175.663 174.700 0.004 0.000 1.027 8 T CA -0.625 61.477 62.100 0.003 0.000 0.953 8 T CB 0.941 69.811 68.868 0.004 0.000 1.434 8 T HN 0.498 nan 8.240 nan 0.000 0.597 9 R N -0.442 120.061 120.500 0.004 0.000 2.282 9 R HA 0.284 4.624 4.340 -0.000 0.000 0.195 9 R C 2.150 178.454 176.300 0.006 0.000 0.909 9 R CA 0.606 56.709 56.100 0.005 0.000 1.039 9 R CB -0.379 29.923 30.300 0.004 0.000 1.015 9 R HN 0.519 nan 8.270 nan 0.000 0.513 10 S N 0.790 116.494 115.700 0.006 0.000 2.425 10 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 10 S C 1.837 176.442 174.600 0.009 0.000 1.024 10 S CA 0.723 58.927 58.200 0.007 0.000 0.951 10 S CB 0.094 63.297 63.200 0.006 0.000 0.796 10 S HN 0.219 nan 8.310 nan 0.000 0.498 11 K N 2.338 122.742 120.400 0.008 0.000 2.062 11 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 11 K C 2.281 178.888 176.600 0.011 0.000 1.051 11 K CA 1.118 57.410 56.287 0.009 0.000 0.941 11 K CB -0.724 31.780 32.500 0.007 0.000 0.719 11 K HN 0.385 nan 8.250 nan 0.000 0.440 12 R N -0.190 120.315 120.500 0.009 0.000 2.112 12 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 12 R C 2.092 178.401 176.300 0.014 0.000 1.137 12 R CA 2.188 58.294 56.100 0.010 0.000 0.944 12 R CB -1.020 29.285 30.300 0.008 0.000 0.857 12 R HN 0.372 nan 8.270 nan 0.000 0.435 13 G N 0.728 109.536 108.800 0.014 0.000 2.446 13 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 13 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 13 G C 1.556 176.470 174.900 0.024 0.000 1.168 13 G CA 0.985 46.094 45.100 0.016 0.000 0.771 13 G HN 0.286 nan 8.290 nan 0.000 0.551 14 M N -0.125 119.489 119.600 0.024 0.000 2.082 14 M HA -0.106 4.374 4.480 -0.000 0.000 0.258 14 M C 2.596 178.925 176.300 0.048 0.000 1.069 14 M CA 1.719 57.040 55.300 0.034 0.000 1.102 14 M CB -0.264 32.352 32.600 0.026 0.000 1.336 14 M HN 0.239 nan 8.290 nan 0.000 0.404 15 R N 0.445 120.965 120.500 0.033 0.000 2.241 15 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 15 R C 1.601 177.928 176.300 0.045 0.000 1.101 15 R CA 1.202 57.320 56.100 0.030 0.000 0.995 15 R CB 0.049 30.357 30.300 0.014 0.000 0.870 15 R HN 0.375 nan 8.270 nan 0.000 0.463 16 R N -0.368 120.161 120.500 0.047 0.000 2.308 16 R HA 0.054 4.394 4.340 -0.000 0.000 0.202 16 R C 2.239 178.577 176.300 0.064 0.000 0.898 16 R CA 0.682 56.811 56.100 0.049 0.000 1.046 16 R CB 0.302 30.620 30.300 0.029 0.000 1.026 16 R HN 0.266 nan 8.270 nan 0.000 0.512 17 S N 1.019 116.763 115.700 0.074 0.000 2.378 17 S HA -0.276 4.194 4.470 -0.000 0.000 0.229 17 S C 1.604 176.217 174.600 0.021 0.000 1.052 17 S CA 1.334 59.560 58.200 0.043 0.000 1.084 17 S CB -0.768 62.463 63.200 0.051 0.000 0.950 17 S HN 0.446 nan 8.310 nan 0.000 0.440 18 H N 1.350 120.419 119.070 -0.001 0.000 2.563 18 H HA 0.059 4.615 4.556 -0.000 0.000 0.272 18 H C 0.490 175.817 175.328 -0.001 0.000 1.005 18 H CA 1.007 57.054 56.048 -0.001 0.000 1.171 18 H CB -0.159 29.603 29.762 -0.001 0.000 1.351 18 H HN 0.533 nan 8.280 nan 0.000 0.602 19 D N 0.605 121.060 120.400 0.091 0.000 2.349 19 D HA 0.083 4.723 4.640 -0.000 0.000 0.224 19 D C 1.215 177.529 176.300 0.024 0.000 1.029 19 D CA 0.019 54.050 54.000 0.051 0.000 0.879 19 D CB 0.022 40.846 40.800 0.039 0.000 0.906 19 D HN 0.271 nan 8.370 nan 0.000 0.528 20 A N 0.232 123.056 122.820 0.007 0.000 2.455 20 A HA 0.296 4.616 4.320 -0.000 0.000 0.244 20 A C 0.549 178.132 177.584 -0.003 0.000 1.099 20 A CA 0.137 52.169 52.037 -0.008 0.000 0.786 20 A CB 0.278 19.259 19.000 -0.032 0.000 1.051 20 A HN 0.178 nan 8.150 nan 0.000 0.508 21 L N -1.426 119.793 121.223 -0.006 0.000 2.558 21 L HA 0.692 5.032 4.340 -0.000 0.000 0.260 21 L C 0.741 177.607 176.870 -0.006 0.000 1.130 21 L CA -0.339 54.499 54.840 -0.002 0.000 1.049 21 L CB 1.527 43.586 42.059 0.000 0.000 1.758 21 L HN 0.851 nan 8.230 nan 0.000 0.555 22 T N -1.359 113.193 114.554 -0.004 0.000 2.864 22 T HA 0.786 5.136 4.350 -0.000 0.000 0.289 22 T C -1.149 173.548 174.700 -0.006 0.000 1.082 22 T CA -0.198 61.898 62.100 -0.006 0.000 1.009 22 T CB 1.818 70.683 68.868 -0.005 0.000 1.234 22 T HN 0.670 nan 8.240 nan 0.000 0.526 23 A N 0.888 123.704 122.820 -0.007 0.000 2.282 23 A HA 0.719 5.039 4.320 -0.000 0.000 0.324 23 A C 1.183 178.763 177.584 -0.008 0.000 1.119 23 A CA -0.467 51.566 52.037 -0.007 0.000 0.880 23 A CB 0.865 19.860 19.000 -0.008 0.000 1.294 23 A HN 0.776 nan 8.150 nan 0.000 0.493 24 V N -0.308 119.602 119.914 -0.007 0.000 2.649 24 V HA 0.021 4.141 4.120 -0.000 0.000 0.248 24 V C 0.768 176.854 176.094 -0.014 0.000 1.054 24 V CA 1.642 63.935 62.300 -0.010 0.000 1.073 24 V CB -1.249 30.570 31.823 -0.007 0.000 0.699 24 V HN 1.124 nan 8.190 nan 0.000 0.463 25 T N 0.670 115.217 114.554 -0.012 0.000 4.047 25 T HA -0.175 4.175 4.350 -0.000 0.000 0.362 25 T C 0.123 174.813 174.700 -0.016 0.000 0.757 25 T CA 0.400 62.493 62.100 -0.013 0.000 1.975 25 T CB -1.894 66.967 68.868 -0.012 0.000 1.820 25 T HN 0.727 nan 8.240 nan 0.000 0.851 26 S N -0.306 115.384 115.700 -0.017 0.000 3.278 26 S HA -0.060 4.410 4.470 -0.000 0.000 0.857 26 S C 0.125 174.703 174.600 -0.037 0.000 1.108 26 S CA -0.010 58.175 58.200 -0.024 0.000 1.109 26 S CB -0.125 63.062 63.200 -0.023 0.000 0.774 26 S HN 0.640 nan 8.310 nan 0.000 0.261 27 L N 2.146 123.339 121.223 -0.050 0.000 2.347 27 L HA 0.816 5.156 4.340 -0.000 0.000 0.268 27 L C 1.211 177.994 176.870 -0.145 0.000 1.019 27 L CA -0.576 54.210 54.840 -0.090 0.000 0.806 27 L CB 0.801 42.819 42.059 -0.068 0.000 1.339 27 L HN 0.975 nan 8.230 nan 0.000 0.463 28 S N -0.661 114.860 115.700 -0.299 0.000 2.677 28 S HA 0.776 5.246 4.470 -0.000 0.000 0.290 28 S C -0.360 174.021 174.600 -0.364 0.000 1.124 28 S CA -0.636 57.360 58.200 -0.340 0.000 1.017 28 S CB 1.843 64.817 63.200 -0.377 0.000 1.215 28 S HN 0.550 nan 8.310 nan 0.000 0.524 29 V N 1.013 120.814 119.914 -0.188 0.000 2.671 29 V HA 0.331 4.451 4.120 -0.000 0.000 0.292 29 V C -1.531 174.643 176.094 0.135 0.000 1.115 29 V CA -0.652 61.658 62.300 0.018 0.000 0.918 29 V CB 1.230 33.048 31.823 -0.009 0.000 1.036 29 V HN 1.030 nan 8.190 nan 0.000 0.445 30 D N 5.020 125.591 120.400 0.285 0.000 2.571 30 D HA 0.033 4.673 4.640 -0.000 0.000 0.231 30 D C 1.359 177.691 176.300 0.053 0.000 1.133 30 D CA 0.770 54.870 54.000 0.167 0.000 0.862 30 D CB 1.372 42.257 40.800 0.141 0.000 1.179 30 D HN 0.726 nan 8.370 nan 0.000 0.474 31 K N 1.735 122.154 120.400 0.033 0.000 2.044 31 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 31 K C 1.842 178.435 176.600 -0.010 0.000 1.049 31 K CA 1.597 57.888 56.287 0.006 0.000 0.927 31 K CB -0.500 32.003 32.500 0.005 0.000 0.713 31 K HN 0.437 nan 8.250 nan 0.000 0.443 32 T N 1.382 115.937 114.554 0.002 0.000 2.371 32 T HA -0.162 4.188 4.350 -0.000 0.000 0.235 32 T C 1.540 176.151 174.700 -0.148 0.000 1.379 32 T CA 1.272 63.355 62.100 -0.027 0.000 1.284 32 T CB -0.338 68.578 68.868 0.079 0.000 0.867 32 T HN 0.179 nan 8.240 nan 0.000 0.390 33 S N -0.252 115.226 115.700 -0.370 0.000 2.562 33 S HA 0.461 4.931 4.470 -0.000 0.000 0.256 33 S C 1.169 175.661 174.600 -0.180 0.000 1.248 33 S CA -0.060 57.911 58.200 -0.382 0.000 0.988 33 S CB 0.173 62.953 63.200 -0.701 0.000 1.035 33 S HN 0.757 nan 8.310 nan 0.000 0.548 34 G N 0.437 109.157 108.800 -0.135 0.000 4.543 34 G HA2 0.396 4.356 3.960 -0.000 0.000 0.286 34 G HA3 0.396 4.356 3.960 -0.000 0.000 0.286 34 G C -0.729 174.154 174.900 -0.029 0.000 1.112 34 G CA -0.397 44.667 45.100 -0.060 0.000 0.870 34 G HN 0.504 nan 8.290 nan 0.000 0.540 35 E N 0.838 121.033 120.200 -0.009 0.000 2.283 35 E HA 0.434 4.784 4.350 -0.000 0.000 0.271 35 E C -0.293 176.360 176.600 0.088 0.000 1.031 35 E CA -0.744 55.680 56.400 0.040 0.000 0.868 35 E CB 1.289 31.023 29.700 0.056 0.000 1.094 35 E HN 0.287 nan 8.360 nan 0.000 0.401 36 K N 2.634 123.074 120.400 0.067 0.000 2.253 36 K HA 0.248 4.568 4.320 -0.000 0.000 0.277 36 K C -0.379 176.290 176.600 0.115 0.000 1.053 36 K CA -0.680 55.626 56.287 0.032 0.000 0.892 36 K CB 0.440 32.943 32.500 0.004 0.000 1.102 36 K HN 0.622 nan 8.250 nan 0.000 0.469 37 H N 1.703 120.852 119.070 0.132 0.000 2.679 37 H HA 0.269 4.825 4.556 -0.000 0.000 0.367 37 H C -0.528 174.951 175.328 0.252 0.000 1.162 37 H CA -1.142 55.065 56.048 0.265 0.000 1.181 37 H CB 1.134 31.072 29.762 0.293 0.000 1.693 37 H HN 0.446 nan 8.280 nan 0.000 0.538 38 L N 2.792 124.224 121.223 0.348 0.000 2.742 38 L HA 0.015 4.355 4.340 -0.000 0.000 0.275 38 L C 1.220 178.042 176.870 -0.079 0.000 1.141 38 L CA 0.224 54.946 54.840 -0.197 0.000 0.987 38 L CB -0.353 41.290 42.059 -0.694 0.000 1.319 38 L HN 0.498 nan 8.230 nan 0.000 0.478 39 R N 3.094 123.599 120.500 0.008 0.000 2.474 39 R HA -0.174 4.166 4.340 -0.000 0.000 0.290 39 R C 0.101 176.573 176.300 0.287 0.000 0.918 39 R CA 0.726 56.898 56.100 0.121 0.000 1.130 39 R CB -0.166 30.177 30.300 0.071 0.000 0.881 39 R HN 0.646 nan 8.270 nan 0.000 0.416 40 H N -0.161 119.080 119.070 0.285 0.000 3.033 40 H HA -0.167 4.389 4.556 -0.000 0.000 0.261 40 H C -0.664 174.906 175.328 0.402 0.000 1.269 40 H CA 1.375 57.591 56.048 0.280 0.000 1.111 40 H CB -1.553 28.292 29.762 0.138 0.000 1.266 40 H HN 0.888 nan 8.280 nan 0.000 0.365 41 H N -1.956 117.366 119.070 0.421 0.000 2.917 41 H HA 0.536 5.092 4.556 -0.000 0.000 0.269 41 H C -1.348 173.999 175.328 0.032 0.000 1.488 41 H CA -1.111 55.051 56.048 0.189 0.000 1.173 41 H CB 0.150 29.987 29.762 0.125 0.000 1.868 41 H HN 0.032 nan 8.280 nan 0.000 0.600 42 I N 2.058 122.269 120.570 -0.599 0.000 2.498 42 I HA 0.384 4.554 4.170 -0.000 0.000 0.301 42 I C 0.906 176.675 176.117 -0.580 0.000 0.984 42 I CA 0.174 61.113 61.300 -0.601 0.000 1.204 42 I CB 1.594 39.273 38.000 -0.536 0.000 1.362 42 I HN 0.905 nan 8.210 nan 0.000 0.471 43 T N 3.073 117.439 114.554 -0.314 0.000 2.732 43 T HA 0.439 4.789 4.350 -0.000 0.000 0.287 43 T C 1.067 175.730 174.700 -0.062 0.000 0.993 43 T CA 0.008 62.044 62.100 -0.108 0.000 0.966 43 T CB 0.662 69.561 68.868 0.053 0.000 1.047 43 T HN 0.630 nan 8.240 nan 0.000 0.527 44 A N -0.193 122.638 122.820 0.018 0.000 2.119 44 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 44 A C 1.501 179.105 177.584 0.034 0.000 1.152 44 A CA 0.996 53.043 52.037 0.017 0.000 0.708 44 A CB -0.690 18.333 19.000 0.038 0.000 0.805 44 A HN 0.835 nan 8.150 nan 0.000 0.460 45 D N -1.690 118.770 120.400 0.099 0.000 2.369 45 D HA 0.348 4.988 4.640 -0.000 0.000 0.211 45 D C 1.068 177.364 176.300 -0.006 0.000 1.077 45 D CA 1.029 55.105 54.000 0.126 0.000 0.842 45 D CB 0.417 41.411 40.800 0.324 0.000 0.947 45 D HN 0.483 nan 8.370 nan 0.000 0.509 46 G N 0.104 108.874 108.800 -0.051 0.000 2.140 46 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.211 46 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.211 46 G C -0.372 174.361 174.900 -0.278 0.000 1.013 46 G CA -0.562 44.425 45.100 -0.188 0.000 0.705 46 G HN 0.263 nan 8.290 nan 0.000 0.508 47 Y N -1.237 119.019 120.300 -0.073 0.000 2.403 47 Y HA 0.689 5.239 4.550 0.000 0.000 0.323 47 Y C 1.114 177.003 175.900 -0.019 0.000 1.226 47 Y CA -0.258 57.824 58.100 -0.031 0.000 1.235 47 Y CB 1.389 39.843 38.460 -0.011 0.000 1.248 47 Y HN 0.148 nan 8.280 nan 0.000 0.489 48 Y N 0.556 120.861 120.300 0.009 0.000 3.062 48 Y HA 0.306 4.856 4.550 -0.000 0.000 0.137 48 Y C -0.187 175.695 175.900 -0.031 0.000 0.889 48 Y CA -0.619 57.420 58.100 -0.102 0.000 1.890 48 Y CB 0.989 39.399 38.460 -0.085 0.000 1.291 48 Y HN 0.466 nan 8.280 nan 0.000 0.281 49 R N 0.544 121.027 120.500 -0.027 0.000 2.818 49 R HA 0.406 4.746 4.340 -0.000 0.000 0.258 49 R C -0.122 176.160 176.300 -0.032 0.000 1.797 49 R CA 0.045 56.075 56.100 -0.118 0.000 1.532 49 R CB 0.657 30.753 30.300 -0.339 0.000 1.413 49 R HN 0.581 nan 8.270 nan 0.000 0.622 50 G N 1.950 110.770 108.800 0.033 0.000 2.198 50 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 50 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 50 G C -0.363 174.569 174.900 0.054 0.000 1.042 50 G CA 0.359 45.483 45.100 0.040 0.000 0.791 50 G HN 0.603 nan 8.290 nan 0.000 0.502 51 R N -1.451 119.103 120.500 0.089 0.000 2.762 51 R HA 0.808 5.148 4.340 -0.000 0.000 0.271 51 R C -1.026 175.308 176.300 0.057 0.000 1.038 51 R CA -1.093 55.047 56.100 0.068 0.000 0.906 51 R CB 1.218 31.557 30.300 0.065 0.000 1.259 51 R HN 0.037 nan 8.270 nan 0.000 0.457 52 K N 1.808 122.185 120.400 -0.040 0.000 2.762 52 K HA 0.195 4.515 4.320 -0.000 0.000 0.272 52 K C -0.889 175.594 176.600 -0.196 0.000 1.093 52 K CA -0.202 55.953 56.287 -0.220 0.000 1.048 52 K CB 1.331 33.639 32.500 -0.320 0.000 1.304 52 K HN 0.544 nan 8.250 nan 0.000 0.511 53 V N 1.524 121.325 119.914 -0.188 0.000 3.553 53 V HA 0.589 4.709 4.120 -0.000 0.000 0.287 53 V C 1.844 177.835 176.094 -0.172 0.000 1.111 53 V CA -0.214 61.999 62.300 -0.146 0.000 0.950 53 V CB -0.080 31.673 31.823 -0.117 0.000 1.243 53 V HN 0.859 nan 8.190 nan 0.000 0.443 54 I N -2.115 118.377 120.570 -0.130 0.000 4.906 54 I HA -0.280 3.890 4.170 -0.000 0.000 0.039 54 I C 0.994 177.039 176.117 -0.120 0.000 0.637 54 I CA 1.854 63.085 61.300 -0.115 0.000 0.223 54 I CB -1.966 35.963 38.000 -0.117 0.000 0.336 54 I HN 1.573 nan 8.210 nan 0.000 0.162 55 A N -1.641 121.115 122.820 -0.107 0.000 1.782 55 A HA 0.219 4.539 4.320 -0.000 0.000 0.177 55 A C 0.675 178.220 177.584 -0.064 0.000 2.025 55 A CA -0.066 51.916 52.037 -0.091 0.000 1.604 55 A CB -0.348 18.613 19.000 -0.065 0.000 1.619 55 A HN 0.628 nan 8.150 nan 0.000 0.290 56 K N 0.000 120.368 120.400 -0.054 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.266 56.287 -0.034 0.000 0.000 56 K CB 0.000 32.480 32.500 -0.034 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000