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 3i1r_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 3.785 123.701 119.914 0.002 0.000 2.969 2 V HA 0.557 4.677 4.120 -0.000 0.000 0.304 2 V C -0.093 176.003 176.094 0.002 0.000 1.192 2 V CA -0.239 62.062 62.300 0.002 0.000 0.962 2 V CB 2.096 33.920 31.823 0.002 0.000 1.045 2 V HN 1.566 nan 8.190 nan 0.000 0.428 3 Q N 4.105 123.906 119.800 0.003 0.000 2.411 3 Q HA -0.101 4.239 4.340 -0.000 0.000 0.348 3 Q C 0.067 176.068 176.000 0.002 0.000 1.261 3 Q CA 0.907 56.711 55.803 0.003 0.000 1.040 3 Q CB 0.478 29.218 28.738 0.003 0.000 1.263 3 Q HN 0.798 nan 8.270 nan 0.000 0.435 4 Q N 0.476 120.277 119.800 0.002 0.000 2.462 4 Q HA 0.065 4.405 4.340 -0.000 0.000 0.224 4 Q C -0.368 175.633 176.000 0.002 0.000 0.911 4 Q CA 0.567 56.372 55.803 0.002 0.000 0.925 4 Q CB 0.715 29.454 28.738 0.002 0.000 1.063 4 Q HN 0.703 nan 8.270 nan 0.000 0.572 5 N N 0.950 119.651 118.700 0.002 0.000 2.314 5 N HA 0.158 4.897 4.740 -0.000 0.000 0.304 5 N C -1.262 174.249 175.510 0.002 0.000 1.073 5 N CA -0.615 52.436 53.050 0.002 0.000 0.822 5 N CB 1.617 40.105 38.487 0.002 0.000 1.280 5 N HN -0.073 nan 8.380 nan 0.000 0.489 6 K N 2.190 122.591 120.400 0.002 0.000 2.419 6 K HA 0.133 4.453 4.320 -0.000 0.000 0.282 6 K C -2.042 174.559 176.600 0.002 0.000 1.056 6 K CA -0.946 55.342 56.287 0.002 0.000 1.035 6 K CB 0.005 32.506 32.500 0.001 0.000 0.921 6 K HN 0.332 nan 8.250 nan 0.000 0.472 7 P HA -0.088 nan 4.420 nan 0.000 0.267 7 P C -0.594 176.706 177.300 0.001 0.000 1.195 7 P CA 0.069 63.170 63.100 0.002 0.000 0.773 7 P CB 0.499 32.200 31.700 0.003 0.000 0.837 8 T N -0.728 113.827 114.554 0.001 0.000 2.899 8 T HA 0.188 4.538 4.350 -0.000 0.000 0.284 8 T C 1.294 175.994 174.700 -0.001 0.000 1.004 8 T CA -0.784 61.316 62.100 -0.000 0.000 1.043 8 T CB 0.871 69.738 68.868 -0.001 0.000 1.013 8 T HN 0.437 nan 8.240 nan 0.000 0.518 9 R N 0.916 121.415 120.500 -0.001 0.000 2.237 9 R HA -0.030 4.310 4.340 -0.000 0.000 0.219 9 R C 1.797 178.095 176.300 -0.004 0.000 1.080 9 R CA 1.540 57.638 56.100 -0.002 0.000 0.995 9 R CB -1.185 29.113 30.300 -0.002 0.000 0.875 9 R HN 0.592 nan 8.270 nan 0.000 0.462 10 S N 0.471 116.168 115.700 -0.004 0.000 2.421 10 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 10 S C 1.724 176.321 174.600 -0.006 0.000 1.035 10 S CA 0.626 58.823 58.200 -0.006 0.000 0.953 10 S CB 0.008 63.205 63.200 -0.006 0.000 0.810 10 S HN 0.313 nan 8.310 nan 0.000 0.497 11 K N 2.037 122.435 120.400 -0.003 0.000 2.148 11 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 11 K C 2.152 178.751 176.600 -0.000 0.000 1.050 11 K CA 1.020 57.306 56.287 -0.001 0.000 0.942 11 K CB -0.378 32.124 32.500 0.002 0.000 0.724 11 K HN 0.306 nan 8.250 nan 0.000 0.446 12 R N -0.461 120.039 120.500 -0.001 0.000 2.096 12 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 12 R C 2.171 178.469 176.300 -0.003 0.000 1.134 12 R CA 2.103 58.203 56.100 0.000 0.000 0.917 12 R CB -1.071 29.228 30.300 -0.000 0.000 0.832 12 R HN 0.364 nan 8.270 nan 0.000 0.430 13 G N 0.996 109.791 108.800 -0.008 0.000 2.529 13 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 13 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 13 G C 1.547 176.433 174.900 -0.023 0.000 1.177 13 G CA 1.351 46.442 45.100 -0.015 0.000 0.773 13 G HN 0.299 nan 8.290 nan 0.000 0.573 14 M N -0.267 119.320 119.600 -0.022 0.000 2.088 14 M HA -0.164 4.316 4.480 -0.000 0.000 0.256 14 M C 2.641 178.929 176.300 -0.020 0.000 1.071 14 M CA 1.960 57.243 55.300 -0.028 0.000 1.097 14 M CB -0.469 32.122 32.600 -0.015 0.000 1.315 14 M HN 0.228 nan 8.290 nan 0.000 0.406 15 R N 0.290 120.791 120.500 0.002 0.000 2.170 15 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 15 R C 1.934 178.252 176.300 0.031 0.000 1.145 15 R CA 1.482 57.597 56.100 0.025 0.000 0.984 15 R CB -0.011 30.302 30.300 0.023 0.000 0.869 15 R HN 0.367 nan 8.270 nan 0.000 0.455 16 R N -0.461 120.041 120.500 0.003 0.000 2.280 16 R HA 0.015 4.355 4.340 -0.000 0.000 0.195 16 R C 2.135 178.417 176.300 -0.030 0.000 0.935 16 R CA 0.737 56.840 56.100 0.004 0.000 1.033 16 R CB 0.177 30.476 30.300 -0.002 0.000 0.964 16 R HN 0.276 nan 8.270 nan 0.000 0.489 17 S N 0.738 116.374 115.700 -0.106 0.000 2.434 17 S HA -0.247 4.223 4.470 -0.000 0.000 0.243 17 S C 1.311 175.745 174.600 -0.277 0.000 1.045 17 S CA 1.403 59.465 58.200 -0.229 0.000 1.019 17 S CB -0.455 62.530 63.200 -0.359 0.000 0.811 17 S HN 0.453 nan 8.310 nan 0.000 0.485 18 H N -0.058 119.012 119.070 0.001 0.000 2.586 18 H HA 0.283 4.839 4.556 -0.000 0.000 0.273 18 H C 0.647 175.976 175.328 0.001 0.000 0.997 18 H CA 0.297 56.346 56.048 0.001 0.000 1.177 18 H CB -0.021 29.742 29.762 0.001 0.000 1.471 18 H HN 0.442 nan 8.280 nan 0.000 0.538 19 D N 1.273 121.723 120.400 0.083 0.000 2.347 19 D HA 0.037 4.676 4.640 -0.000 0.000 0.215 19 D C 1.091 177.412 176.300 0.036 0.000 0.976 19 D CA 0.114 54.147 54.000 0.054 0.000 0.884 19 D CB 0.195 41.015 40.800 0.033 0.000 0.915 19 D HN 0.262 nan 8.370 nan 0.000 0.526 20 A N 0.542 123.379 122.820 0.029 0.000 2.462 20 A HA 0.277 4.597 4.320 -0.000 0.000 0.243 20 A C 0.406 178.003 177.584 0.020 0.000 1.076 20 A CA -0.177 51.870 52.037 0.017 0.000 0.773 20 A CB 0.223 19.227 19.000 0.007 0.000 1.010 20 A HN 0.169 nan 8.150 nan 0.000 0.493 21 L N 1.116 122.347 121.223 0.013 0.000 2.453 21 L HA 0.308 4.648 4.340 -0.000 0.000 0.261 21 L C 0.741 177.617 176.870 0.009 0.000 1.179 21 L CA -0.128 54.719 54.840 0.011 0.000 0.813 21 L CB 0.889 42.952 42.059 0.006 0.000 1.110 21 L HN 0.667 nan 8.230 nan 0.000 0.466 22 T N 1.614 116.173 114.554 0.008 0.000 2.767 22 T HA 0.508 4.858 4.350 -0.000 0.000 0.284 22 T C 0.051 174.752 174.700 0.001 0.000 0.973 22 T CA -0.514 61.590 62.100 0.007 0.000 0.996 22 T CB 1.403 70.276 68.868 0.009 0.000 0.927 22 T HN 0.665 nan 8.240 nan 0.000 0.456 23 A N 3.396 126.215 122.820 -0.001 0.000 2.407 23 A HA 0.424 4.744 4.320 -0.000 0.000 0.248 23 A C 1.477 179.056 177.584 -0.008 0.000 1.082 23 A CA -0.465 51.569 52.037 -0.006 0.000 0.785 23 A CB 0.156 19.152 19.000 -0.006 0.000 1.020 23 A HN 0.734 nan 8.150 nan 0.000 0.489 24 V N 1.816 121.721 119.914 -0.014 0.000 2.221 24 V HA -0.147 3.973 4.120 -0.000 0.000 0.242 24 V C 2.235 178.317 176.094 -0.020 0.000 1.041 24 V CA 2.939 65.227 62.300 -0.020 0.000 0.995 24 V CB -1.805 30.001 31.823 -0.030 0.000 0.635 24 V HN 1.909 nan 8.190 nan 0.000 0.448 25 T N -3.801 110.738 114.554 -0.025 0.000 9.545 25 T HA -0.355 3.995 4.350 -0.000 0.000 0.344 25 T C 1.130 175.808 174.700 -0.035 0.000 1.908 25 T CA 1.609 63.694 62.100 -0.026 0.000 3.011 25 T CB -2.056 66.802 68.868 -0.016 0.000 2.298 25 T HN 0.462 nan 8.240 nan 0.000 0.992 26 S N 1.524 117.201 115.700 -0.038 0.000 2.597 26 S HA 0.569 5.039 4.470 -0.000 0.000 0.224 26 S C 0.771 175.324 174.600 -0.079 0.000 0.955 26 S CA -0.219 57.955 58.200 -0.044 0.000 0.933 26 S CB -0.615 62.573 63.200 -0.021 0.000 0.788 26 S HN 0.814 nan 8.310 nan 0.000 0.488 27 L N 0.845 122.009 121.223 -0.098 0.000 2.379 27 L HA 0.816 5.156 4.340 -0.000 0.000 0.269 27 L C -0.323 176.424 176.870 -0.204 0.000 1.084 27 L CA -0.599 54.144 54.840 -0.161 0.000 0.802 27 L CB 1.501 43.481 42.059 -0.130 0.000 1.175 27 L HN 0.145 nan 8.230 nan 0.000 0.448 28 S N 1.172 116.650 115.700 -0.370 0.000 2.661 28 S HA 0.740 5.210 4.470 -0.000 0.000 0.285 28 S C -0.523 173.869 174.600 -0.347 0.000 1.138 28 S CA -0.845 57.169 58.200 -0.310 0.000 0.855 28 S CB 1.789 64.848 63.200 -0.234 0.000 1.136 28 S HN 0.521 nan 8.310 nan 0.000 0.484 29 V N 1.402 121.241 119.914 -0.124 0.000 2.644 29 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 29 V C -0.073 176.084 176.094 0.105 0.000 1.053 29 V CA -0.444 61.852 62.300 -0.006 0.000 0.987 29 V CB 1.413 33.230 31.823 -0.011 0.000 1.006 29 V HN 0.999 nan 8.190 nan 0.000 0.472 30 D N 2.283 122.791 120.400 0.180 0.000 2.304 30 D HA 0.191 4.831 4.640 -0.000 0.000 0.250 30 D C 1.238 177.549 176.300 0.019 0.000 1.107 30 D CA -0.300 53.779 54.000 0.132 0.000 0.885 30 D CB 1.212 42.056 40.800 0.074 0.000 1.192 30 D HN 0.617 nan 8.370 nan 0.000 0.436 31 K N 1.168 121.572 120.400 0.005 0.000 2.097 31 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 31 K C 1.220 177.792 176.600 -0.048 0.000 1.049 31 K CA 1.156 57.433 56.287 -0.018 0.000 0.933 31 K CB -0.230 32.261 32.500 -0.014 0.000 0.717 31 K HN 0.304 nan 8.250 nan 0.000 0.442 32 T N 0.663 115.172 114.554 -0.074 0.000 2.976 32 T HA -0.025 4.325 4.350 -0.000 0.000 0.257 32 T C 1.170 175.721 174.700 -0.249 0.000 1.051 32 T CA 0.702 62.732 62.100 -0.116 0.000 1.141 32 T CB 0.112 68.951 68.868 -0.049 0.000 0.881 32 T HN 0.478 nan 8.240 nan 0.000 0.461 33 S N 0.054 115.528 115.700 -0.378 0.000 2.718 33 S HA 0.678 5.148 4.470 -0.000 0.000 0.300 33 S C 1.497 175.987 174.600 -0.184 0.000 1.117 33 S CA -0.307 57.644 58.200 -0.415 0.000 1.002 33 S CB 1.474 64.213 63.200 -0.768 0.000 1.092 33 S HN 0.172 nan 8.310 nan 0.000 0.542 34 G N 0.153 108.876 108.800 -0.128 0.000 2.524 34 G HA2 0.046 4.006 3.960 -0.000 0.000 0.215 34 G HA3 0.046 4.006 3.960 -0.000 0.000 0.215 34 G C -0.089 174.797 174.900 -0.023 0.000 1.239 34 G CA 0.312 45.377 45.100 -0.059 0.000 0.798 34 G HN 0.877 nan 8.290 nan 0.000 0.557 35 E N 0.572 120.768 120.200 -0.007 0.000 1.619 35 E HA -0.150 4.200 4.350 -0.000 0.000 0.373 35 E C -0.041 176.619 176.600 0.099 0.000 0.595 35 E CA 1.008 57.440 56.400 0.052 0.000 1.375 35 E CB 0.002 29.740 29.700 0.063 0.000 0.301 35 E HN 0.526 nan 8.360 nan 0.000 0.368 36 K N 1.632 122.082 120.400 0.083 0.000 2.106 36 K HA 0.578 4.898 4.320 -0.000 0.000 0.246 36 K C -0.080 176.609 176.600 0.148 0.000 0.987 36 K CA -0.628 55.690 56.287 0.052 0.000 0.904 36 K CB 1.044 33.541 32.500 -0.006 0.000 1.071 36 K HN 0.722 nan 8.250 nan 0.000 0.453 37 H N -1.699 117.387 119.070 0.027 0.000 3.120 37 H HA 0.194 4.750 4.556 -0.000 0.000 0.314 37 H C -1.207 174.139 175.328 0.030 0.000 1.151 37 H CA -0.896 55.179 56.048 0.046 0.000 1.404 37 H CB -0.260 29.564 29.762 0.103 0.000 2.031 37 H HN 0.338 nan 8.280 nan 0.000 0.513 38 L N 2.063 123.311 121.223 0.043 0.000 2.536 38 L HA 0.013 4.353 4.340 -0.000 0.000 0.294 38 L C 1.305 178.295 176.870 0.201 0.000 1.257 38 L CA 0.240 55.075 54.840 -0.009 0.000 0.850 38 L CB 0.158 42.081 42.059 -0.226 0.000 1.105 38 L HN 0.720 nan 8.230 nan 0.000 0.517 39 R N 1.397 121.950 120.500 0.088 0.000 2.590 39 R HA 0.009 4.349 4.340 -0.000 0.000 0.274 39 R C 0.211 176.674 176.300 0.270 0.000 1.061 39 R CA 0.143 56.288 56.100 0.075 0.000 1.081 39 R CB 0.028 30.235 30.300 -0.155 0.000 0.984 39 R HN 0.777 nan 8.270 nan 0.000 0.448 40 H N -0.904 118.421 119.070 0.426 0.000 3.237 40 H HA -0.207 4.349 4.556 -0.000 0.000 0.231 40 H C -0.904 174.465 175.328 0.069 0.000 1.148 40 H CA 1.098 57.336 56.048 0.316 0.000 1.155 40 H CB -1.539 28.331 29.762 0.181 0.000 1.210 40 H HN 0.684 nan 8.280 nan 0.000 0.317 41 H N -0.688 118.517 119.070 0.225 0.000 2.569 41 H HA 0.354 4.910 4.556 -0.000 0.000 0.357 41 H C 0.326 175.640 175.328 -0.023 0.000 1.153 41 H CA -0.925 55.153 56.048 0.049 0.000 1.193 41 H CB 0.773 30.608 29.762 0.123 0.000 1.602 41 H HN -0.004 nan 8.280 nan 0.000 0.523 42 I N 1.664 122.214 120.570 -0.033 0.000 2.948 42 I HA -0.059 4.111 4.170 -0.000 0.000 0.290 42 I C 1.284 177.446 176.117 0.075 0.000 1.226 42 I CA 0.266 61.556 61.300 -0.016 0.000 1.413 42 I CB 0.039 38.010 38.000 -0.048 0.000 1.352 42 I HN 0.709 nan 8.210 nan 0.000 0.597 43 T N 1.632 116.230 114.554 0.074 0.000 2.922 43 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 43 T C 1.233 176.009 174.700 0.128 0.000 1.005 43 T CA -0.228 61.949 62.100 0.128 0.000 1.061 43 T CB 1.392 70.353 68.868 0.156 0.000 1.007 43 T HN 0.645 nan 8.240 nan 0.000 0.502 44 A N 2.004 124.896 122.820 0.120 0.000 1.971 44 A HA -0.177 4.143 4.320 -0.000 0.000 0.222 44 A C 1.847 179.490 177.584 0.097 0.000 1.182 44 A CA 2.246 54.339 52.037 0.092 0.000 0.649 44 A CB -1.050 17.997 19.000 0.079 0.000 0.818 44 A HN 0.894 nan 8.150 nan 0.000 0.458 45 D N -2.171 118.320 120.400 0.150 0.000 2.348 45 D HA 0.324 4.964 4.640 -0.000 0.000 0.211 45 D C 1.164 177.537 176.300 0.121 0.000 0.998 45 D CA 1.265 55.372 54.000 0.177 0.000 0.873 45 D CB 0.157 41.124 40.800 0.278 0.000 0.925 45 D HN 0.705 nan 8.370 nan 0.000 0.524 46 G N -0.059 108.801 108.800 0.100 0.000 2.226 46 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.176 46 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.176 46 G C -0.563 174.240 174.900 -0.161 0.000 1.042 46 G CA -0.693 44.377 45.100 -0.050 0.000 0.732 46 G HN 0.197 nan 8.290 nan 0.000 0.494 47 Y N -0.610 119.703 120.300 0.022 0.000 2.446 47 Y HA 0.700 5.250 4.550 -0.000 0.000 0.338 47 Y C 0.050 175.986 175.900 0.059 0.000 1.055 47 Y CA -1.166 56.950 58.100 0.027 0.000 1.101 47 Y CB 1.878 40.341 38.460 0.006 0.000 1.221 47 Y HN 0.263 nan 8.280 nan 0.000 0.460 48 Y N 3.240 123.560 120.300 0.033 0.000 2.317 48 Y HA 0.398 4.948 4.550 -0.000 0.000 0.325 48 Y C -0.553 175.342 175.900 -0.008 0.000 1.066 48 Y CA -1.419 56.651 58.100 -0.049 0.000 1.203 48 Y CB 0.728 39.159 38.460 -0.048 0.000 1.127 48 Y HN 0.723 nan 8.280 nan 0.000 0.451 49 R N 4.236 124.476 120.500 -0.434 0.000 3.079 49 R HA -0.220 4.120 4.340 -0.000 0.000 0.254 49 R C 0.703 176.922 176.300 -0.135 0.000 0.900 49 R CA 0.953 56.841 56.100 -0.353 0.000 0.641 49 R CB -1.812 28.145 30.300 -0.572 0.000 1.307 49 R HN 1.225 nan 8.270 nan 0.000 0.477 50 G N 0.774 109.558 108.800 -0.027 0.000 2.622 50 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.272 50 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.272 50 G C -0.172 174.807 174.900 0.132 0.000 1.308 50 G CA 0.570 45.708 45.100 0.063 0.000 0.919 50 G HN 0.901 nan 8.290 nan 0.000 0.565 51 R N -2.026 118.563 120.500 0.147 0.000 1.756 51 R HA -0.140 4.200 4.340 -0.000 0.000 0.379 51 R C 0.054 176.375 176.300 0.036 0.000 1.251 51 R CA 0.950 57.103 56.100 0.089 0.000 1.119 51 R CB -0.391 29.933 30.300 0.040 0.000 3.262 51 R HN 0.904 nan 8.270 nan 0.000 0.487 52 K N 5.043 125.387 120.400 -0.095 0.000 2.054 52 K HA 0.119 4.439 4.320 -0.000 0.000 0.242 52 K C 0.601 177.065 176.600 -0.227 0.000 1.157 52 K CA 0.096 56.125 56.287 -0.430 0.000 1.079 52 K CB -0.205 32.038 32.500 -0.428 0.000 1.331 52 K HN 0.387 nan 8.250 nan 0.000 0.317 53 V N 0.579 120.402 119.914 -0.151 0.000 3.799 53 V HA 0.258 4.378 4.120 -0.000 0.000 0.273 53 V C 0.531 176.551 176.094 -0.124 0.000 0.973 53 V CA -0.830 61.419 62.300 -0.085 0.000 0.979 53 V CB -0.050 31.764 31.823 -0.015 0.000 1.242 53 V HN 0.560 nan 8.190 nan 0.000 0.426 54 I N 0.153 120.673 120.570 -0.084 0.000 3.588 54 I HA -0.263 3.907 4.170 -0.000 0.000 0.126 54 I C 1.585 177.645 176.117 -0.094 0.000 0.989 54 I CA 1.009 62.262 61.300 -0.079 0.000 2.745 54 I CB -2.167 35.792 38.000 -0.069 0.000 1.196 54 I HN 1.079 nan 8.210 nan 0.000 0.343 55 A N 5.982 128.757 122.820 -0.075 0.000 1.958 55 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 55 A C 1.447 178.995 177.584 -0.060 0.000 1.178 55 A CA 1.690 53.684 52.037 -0.071 0.000 0.642 55 A CB -0.018 18.954 19.000 -0.046 0.000 0.816 55 A HN 0.697 nan 8.150 nan 0.000 0.453 56 K N 0.000 120.373 120.400 -0.045 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.272 56.287 -0.026 0.000 0.000 56 K CB 0.000 32.490 32.500 -0.017 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000