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 3oat_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 3.702 123.617 119.914 0.002 0.000 3.012 2 V HA 0.619 4.739 4.120 -0.000 0.000 0.307 2 V C -0.103 175.993 176.094 0.002 0.000 1.166 2 V CA -0.232 62.069 62.300 0.002 0.000 0.974 2 V CB 2.058 33.882 31.823 0.002 0.000 1.040 2 V HN 1.558 nan 8.190 nan 0.000 0.428 3 Q N 4.199 124.001 119.800 0.002 0.000 2.352 3 Q HA -0.031 4.309 4.340 -0.000 0.000 0.326 3 Q C -0.002 175.999 176.000 0.002 0.000 1.135 3 Q CA 0.757 56.561 55.803 0.002 0.000 1.000 3 Q CB 0.642 29.382 28.738 0.002 0.000 1.237 3 Q HN 0.816 nan 8.270 nan 0.000 0.409 4 Q N 1.393 121.194 119.800 0.002 0.000 2.324 4 Q HA 0.049 4.388 4.340 -0.000 0.000 0.207 4 Q C -0.410 175.591 176.000 0.001 0.000 0.928 4 Q CA 0.691 56.495 55.803 0.001 0.000 0.890 4 Q CB 0.639 29.378 28.738 0.001 0.000 1.001 4 Q HN 0.739 nan 8.270 nan 0.000 0.517 5 N N 0.545 119.246 118.700 0.001 0.000 2.272 5 N HA 0.165 4.905 4.740 -0.000 0.000 0.305 5 N C -1.329 174.181 175.510 0.001 0.000 1.103 5 N CA -0.714 52.337 53.050 0.001 0.000 0.791 5 N CB 1.602 40.090 38.487 0.001 0.000 1.356 5 N HN -0.090 nan 8.380 nan 0.000 0.486 6 K N 1.482 121.883 120.400 0.001 0.000 2.472 6 K HA 0.138 4.458 4.320 -0.000 0.000 0.280 6 K C -2.154 174.446 176.600 0.001 0.000 1.028 6 K CA -0.814 55.474 56.287 0.001 0.000 1.045 6 K CB 0.050 32.551 32.500 0.000 0.000 0.902 6 K HN 0.342 nan 8.250 nan 0.000 0.478 7 P HA 0.027 nan 4.420 nan 0.000 0.271 7 P C -0.846 176.454 177.300 -0.000 0.000 1.218 7 P CA -0.343 62.758 63.100 0.001 0.000 0.780 7 P CB 0.908 32.609 31.700 0.001 0.000 0.901 8 T N -0.581 113.973 114.554 -0.001 0.000 2.898 8 T HA 0.080 4.430 4.350 -0.000 0.000 0.301 8 T C 1.370 176.068 174.700 -0.003 0.000 1.049 8 T CA -0.664 61.435 62.100 -0.002 0.000 1.095 8 T CB 0.752 69.618 68.868 -0.003 0.000 0.976 8 T HN 0.467 nan 8.240 nan 0.000 0.539 9 R N 1.175 121.673 120.500 -0.004 0.000 2.159 9 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 9 R C 2.053 178.349 176.300 -0.007 0.000 1.131 9 R CA 1.960 58.057 56.100 -0.005 0.000 0.982 9 R CB -1.173 29.124 30.300 -0.005 0.000 0.868 9 R HN 0.634 nan 8.270 nan 0.000 0.453 10 S N 0.731 116.427 115.700 -0.007 0.000 2.355 10 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 10 S C 1.859 176.453 174.600 -0.010 0.000 1.031 10 S CA 1.532 59.727 58.200 -0.009 0.000 0.993 10 S CB -0.143 63.053 63.200 -0.008 0.000 0.859 10 S HN 0.371 nan 8.310 nan 0.000 0.453 11 K N 1.655 122.051 120.400 -0.006 0.000 2.103 11 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 11 K C 2.198 178.794 176.600 -0.006 0.000 1.048 11 K CA 1.307 57.591 56.287 -0.005 0.000 0.930 11 K CB -0.487 32.012 32.500 -0.002 0.000 0.716 11 K HN 0.377 nan 8.250 nan 0.000 0.444 12 R N -0.539 119.958 120.500 -0.005 0.000 2.113 12 R HA -0.156 4.183 4.340 -0.000 0.000 0.231 12 R C 2.188 178.482 176.300 -0.011 0.000 1.129 12 R CA 2.257 58.354 56.100 -0.005 0.000 0.915 12 R CB -1.177 29.120 30.300 -0.005 0.000 0.837 12 R HN 0.362 nan 8.270 nan 0.000 0.430 13 G N 0.960 109.751 108.800 -0.015 0.000 2.606 13 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.221 13 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.221 13 G C 1.518 176.395 174.900 -0.037 0.000 1.152 13 G CA 1.594 46.679 45.100 -0.024 0.000 0.765 13 G HN 0.344 nan 8.290 nan 0.000 0.595 14 M N -0.394 119.187 119.600 -0.033 0.000 2.086 14 M HA -0.048 4.431 4.480 -0.000 0.000 0.261 14 M C 2.633 178.904 176.300 -0.047 0.000 1.067 14 M CA 1.651 56.924 55.300 -0.045 0.000 1.116 14 M CB -0.497 32.087 32.600 -0.026 0.000 1.348 14 M HN 0.245 nan 8.290 nan 0.000 0.407 15 R N 0.883 121.373 120.500 -0.017 0.000 2.103 15 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 15 R C 1.975 178.275 176.300 0.001 0.000 1.142 15 R CA 1.566 57.670 56.100 0.007 0.000 0.960 15 R CB -0.088 30.218 30.300 0.012 0.000 0.858 15 R HN 0.338 nan 8.270 nan 0.000 0.439 16 R N 0.119 120.607 120.500 -0.021 0.000 2.339 16 R HA -0.035 4.305 4.340 -0.000 0.000 0.199 16 R C 2.157 178.414 176.300 -0.072 0.000 1.018 16 R CA 0.802 56.888 56.100 -0.024 0.000 1.036 16 R CB -0.086 30.203 30.300 -0.019 0.000 0.899 16 R HN 0.279 nan 8.270 nan 0.000 0.473 17 S N 0.823 116.424 115.700 -0.166 0.000 2.402 17 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 17 S C 1.276 175.639 174.600 -0.394 0.000 1.030 17 S CA 1.062 59.069 58.200 -0.321 0.000 1.003 17 S CB -0.163 62.773 63.200 -0.441 0.000 0.813 17 S HN 0.472 nan 8.310 nan 0.000 0.477 18 H N -0.178 118.892 119.070 0.000 0.000 2.542 18 H HA 0.298 4.854 4.556 -0.000 0.000 0.283 18 H C 0.331 175.659 175.328 0.000 0.000 1.059 18 H CA 0.073 56.121 56.048 0.000 0.000 1.162 18 H CB -0.051 29.711 29.762 0.001 0.000 1.539 18 H HN 0.445 nan 8.280 nan 0.000 0.543 19 D N 1.328 121.768 120.400 0.067 0.000 2.363 19 D HA 0.061 4.701 4.640 -0.000 0.000 0.226 19 D C 1.069 177.387 176.300 0.031 0.000 1.020 19 D CA 0.097 54.124 54.000 0.046 0.000 0.892 19 D CB 0.233 41.047 40.800 0.025 0.000 0.900 19 D HN 0.307 nan 8.370 nan 0.000 0.531 20 A N 0.420 123.257 122.820 0.028 0.000 2.388 20 A HA 0.396 4.716 4.320 -0.000 0.000 0.257 20 A C 0.343 177.939 177.584 0.020 0.000 1.095 20 A CA -0.340 51.707 52.037 0.017 0.000 0.791 20 A CB 0.370 19.376 19.000 0.010 0.000 1.029 20 A HN 0.126 nan 8.150 nan 0.000 0.489 21 L N 0.792 122.022 121.223 0.012 0.000 2.456 21 L HA 0.378 4.718 4.340 -0.000 0.000 0.257 21 L C 0.793 177.668 176.870 0.008 0.000 1.162 21 L CA -0.093 54.754 54.840 0.010 0.000 0.808 21 L CB 0.717 42.779 42.059 0.006 0.000 1.136 21 L HN 0.636 nan 8.230 nan 0.000 0.466 22 T N 1.081 115.639 114.554 0.006 0.000 2.771 22 T HA 0.562 4.912 4.350 -0.000 0.000 0.281 22 T C 0.016 174.714 174.700 -0.003 0.000 0.982 22 T CA -0.532 61.571 62.100 0.003 0.000 0.978 22 T CB 1.403 70.273 68.868 0.005 0.000 0.930 22 T HN 0.675 nan 8.240 nan 0.000 0.447 23 A N 3.187 126.004 122.820 -0.005 0.000 2.406 23 A HA 0.427 4.747 4.320 -0.000 0.000 0.243 23 A C 1.460 179.035 177.584 -0.015 0.000 1.082 23 A CA -0.417 51.614 52.037 -0.010 0.000 0.786 23 A CB 0.140 19.134 19.000 -0.010 0.000 1.029 23 A HN 0.721 nan 8.150 nan 0.000 0.495 24 V N 1.086 120.986 119.914 -0.022 0.000 2.256 24 V HA -0.084 4.036 4.120 -0.000 0.000 0.240 24 V C 2.156 178.231 176.094 -0.032 0.000 1.036 24 V CA 2.602 64.884 62.300 -0.030 0.000 1.008 24 V CB -1.821 29.977 31.823 -0.041 0.000 0.648 24 V HN 1.896 nan 8.190 nan 0.000 0.453 25 T N -3.401 111.132 114.554 -0.036 0.000 9.639 25 T HA -0.368 3.982 4.350 -0.000 0.000 0.362 25 T C 1.211 175.881 174.700 -0.050 0.000 1.812 25 T CA 1.747 63.825 62.100 -0.037 0.000 2.782 25 T CB -2.120 66.733 68.868 -0.026 0.000 2.606 25 T HN 0.369 nan 8.240 nan 0.000 1.105 26 S N 1.061 116.725 115.700 -0.059 0.000 2.501 26 S HA 0.465 4.935 4.470 -0.000 0.000 0.220 26 S C 1.038 175.567 174.600 -0.117 0.000 0.997 26 S CA 0.132 58.288 58.200 -0.074 0.000 0.919 26 S CB -0.370 62.794 63.200 -0.061 0.000 0.778 26 S HN 0.867 nan 8.310 nan 0.000 0.523 27 L N 1.486 122.633 121.223 -0.127 0.000 2.452 27 L HA 0.550 4.890 4.340 -0.000 0.000 0.267 27 L C -0.137 176.603 176.870 -0.217 0.000 1.188 27 L CA -0.425 54.300 54.840 -0.192 0.000 0.821 27 L CB 0.686 42.656 42.059 -0.149 0.000 1.102 27 L HN 0.135 nan 8.230 nan 0.000 0.470 28 S N 1.410 116.889 115.700 -0.368 0.000 2.732 28 S HA 0.774 5.244 4.470 -0.000 0.000 0.293 28 S C -0.628 173.813 174.600 -0.265 0.000 1.159 28 S CA -0.865 57.164 58.200 -0.284 0.000 0.847 28 S CB 1.709 64.763 63.200 -0.243 0.000 1.169 28 S HN 0.561 nan 8.310 nan 0.000 0.501 29 V N 1.207 121.077 119.914 -0.074 0.000 2.547 29 V HA 0.459 4.579 4.120 -0.000 0.000 0.299 29 V C -0.383 175.793 176.094 0.136 0.000 1.040 29 V CA -0.573 61.752 62.300 0.041 0.000 0.913 29 V CB 1.606 33.436 31.823 0.011 0.000 0.992 29 V HN 1.023 nan 8.190 nan 0.000 0.449 30 D N 2.312 122.821 120.400 0.181 0.000 2.345 30 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 30 D C 1.265 177.572 176.300 0.013 0.000 1.108 30 D CA -0.238 53.827 54.000 0.108 0.000 0.894 30 D CB 1.161 41.974 40.800 0.021 0.000 1.203 30 D HN 0.614 nan 8.370 nan 0.000 0.430 31 K N 1.119 121.518 120.400 -0.001 0.000 2.026 31 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 31 K C 1.414 177.979 176.600 -0.059 0.000 1.048 31 K CA 1.217 57.490 56.287 -0.023 0.000 0.929 31 K CB -0.375 32.116 32.500 -0.016 0.000 0.713 31 K HN 0.315 nan 8.250 nan 0.000 0.439 32 T N 0.653 115.151 114.554 -0.093 0.000 3.014 32 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 32 T C 1.108 175.626 174.700 -0.303 0.000 1.078 32 T CA 0.795 62.804 62.100 -0.152 0.000 1.135 32 T CB 0.034 68.842 68.868 -0.101 0.000 0.895 32 T HN 0.494 nan 8.240 nan 0.000 0.480 33 S N -0.407 115.065 115.700 -0.381 0.000 2.715 33 S HA 0.716 5.186 4.470 -0.000 0.000 0.307 33 S C 1.404 175.899 174.600 -0.175 0.000 1.119 33 S CA -0.389 57.578 58.200 -0.389 0.000 0.937 33 S CB 1.372 64.175 63.200 -0.662 0.000 1.150 33 S HN 0.119 nan 8.310 nan 0.000 0.521 34 G N 0.194 108.922 108.800 -0.120 0.000 2.666 34 G HA2 0.044 4.004 3.960 -0.000 0.000 0.215 34 G HA3 0.044 4.004 3.960 -0.000 0.000 0.215 34 G C -0.205 174.685 174.900 -0.017 0.000 1.294 34 G CA 0.515 45.584 45.100 -0.052 0.000 0.811 34 G HN 0.928 nan 8.290 nan 0.000 0.594 35 E N 0.908 121.111 120.200 0.006 0.000 2.401 35 E HA -0.147 4.203 4.350 -0.000 0.000 0.272 35 E C 0.134 176.815 176.600 0.134 0.000 1.895 35 E CA 0.813 57.251 56.400 0.063 0.000 0.997 35 E CB -0.419 29.314 29.700 0.055 0.000 0.834 35 E HN 0.564 nan 8.360 nan 0.000 0.334 36 K N 1.345 121.806 120.400 0.101 0.000 2.156 36 K HA 0.328 4.648 4.320 -0.000 0.000 0.242 36 K C 0.462 177.180 176.600 0.198 0.000 1.033 36 K CA 0.232 56.568 56.287 0.082 0.000 0.878 36 K CB 0.348 32.855 32.500 0.012 0.000 1.057 36 K HN 0.738 nan 8.250 nan 0.000 0.505 37 H N -3.071 116.013 119.070 0.022 0.000 2.929 37 H HA 0.174 4.730 4.556 -0.000 0.000 0.268 37 H C -1.617 173.716 175.328 0.009 0.000 1.333 37 H CA -0.889 55.182 56.048 0.038 0.000 1.422 37 H CB -0.307 29.514 29.762 0.098 0.000 1.897 37 H HN 0.295 nan 8.280 nan 0.000 0.491 38 L N 2.186 123.427 121.223 0.030 0.000 2.410 38 L HA 0.289 4.629 4.340 -0.000 0.000 0.273 38 L C 1.219 178.127 176.870 0.064 0.000 1.152 38 L CA -0.421 54.349 54.840 -0.116 0.000 0.855 38 L CB 0.438 42.254 42.059 -0.404 0.000 1.129 38 L HN 0.636 nan 8.230 nan 0.000 0.463 39 R N 2.672 123.137 120.500 -0.059 0.000 2.523 39 R HA -0.110 4.230 4.340 -0.000 0.000 0.281 39 R C 0.029 176.402 176.300 0.121 0.000 0.969 39 R CA 0.475 56.538 56.100 -0.063 0.000 1.093 39 R CB -0.217 29.935 30.300 -0.247 0.000 0.917 39 R HN 0.823 nan 8.270 nan 0.000 0.408 40 H N -0.393 118.953 119.070 0.460 0.000 3.109 40 H HA -0.185 4.371 4.556 -0.000 0.000 0.245 40 H C -0.969 174.499 175.328 0.234 0.000 1.187 40 H CA 0.891 57.201 56.048 0.437 0.000 1.136 40 H CB -1.594 28.333 29.762 0.275 0.000 1.243 40 H HN 0.686 nan 8.280 nan 0.000 0.328 41 H N -0.530 118.660 119.070 0.199 0.000 2.538 41 H HA 0.332 4.887 4.556 -0.000 0.000 0.353 41 H C 0.076 175.334 175.328 -0.116 0.000 1.109 41 H CA -1.034 54.996 56.048 -0.030 0.000 1.192 41 H CB 0.668 30.482 29.762 0.087 0.000 1.555 41 H HN 0.022 nan 8.280 nan 0.000 0.518 42 I N 2.089 122.511 120.570 -0.247 0.000 3.075 42 I HA -0.148 4.022 4.170 -0.000 0.000 0.320 42 I C 1.406 177.551 176.117 0.046 0.000 1.211 42 I CA 0.582 61.822 61.300 -0.099 0.000 1.463 42 I CB -0.254 37.674 38.000 -0.120 0.000 1.308 42 I HN 0.759 nan 8.210 nan 0.000 0.553 43 T N 3.266 117.849 114.554 0.048 0.000 2.788 43 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 43 T C 1.219 175.984 174.700 0.108 0.000 0.984 43 T CA -0.152 62.009 62.100 0.101 0.000 0.972 43 T CB 1.078 70.008 68.868 0.103 0.000 1.039 43 T HN 0.618 nan 8.240 nan 0.000 0.530 44 A N 0.762 123.649 122.820 0.112 0.000 1.902 44 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 44 A C 1.888 179.522 177.584 0.084 0.000 1.181 44 A CA 1.811 53.900 52.037 0.086 0.000 0.623 44 A CB -1.145 17.901 19.000 0.076 0.000 0.818 44 A HN 0.897 nan 8.150 nan 0.000 0.443 45 D N -1.427 119.049 120.400 0.127 0.000 2.363 45 D HA 0.302 4.942 4.640 -0.000 0.000 0.220 45 D C 1.098 177.457 176.300 0.098 0.000 0.994 45 D CA 1.295 55.382 54.000 0.144 0.000 0.890 45 D CB 0.027 40.970 40.800 0.239 0.000 0.906 45 D HN 0.644 nan 8.370 nan 0.000 0.530 46 G N -0.214 108.645 108.800 0.098 0.000 2.288 46 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.205 46 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.205 46 G C -0.485 174.346 174.900 -0.114 0.000 1.071 46 G CA -0.659 44.429 45.100 -0.020 0.000 0.788 46 G HN 0.206 nan 8.290 nan 0.000 0.491 47 Y N -0.877 119.430 120.300 0.013 0.000 2.453 47 Y HA 0.708 5.258 4.550 -0.000 0.000 0.326 47 Y C 0.272 176.215 175.900 0.071 0.000 1.186 47 Y CA -1.014 57.099 58.100 0.022 0.000 1.200 47 Y CB 1.636 40.093 38.460 -0.005 0.000 1.247 47 Y HN 0.292 nan 8.280 nan 0.000 0.482 48 Y N 2.232 122.560 120.300 0.048 0.000 2.278 48 Y HA 0.360 4.910 4.550 -0.000 0.000 0.328 48 Y C -0.697 175.209 175.900 0.010 0.000 1.166 48 Y CA -1.228 56.853 58.100 -0.031 0.000 1.211 48 Y CB 0.489 38.930 38.460 -0.031 0.000 1.167 48 Y HN 0.746 nan 8.280 nan 0.000 0.434 49 R N 3.769 124.080 120.500 -0.314 0.000 3.157 49 R HA -0.166 4.174 4.340 -0.000 0.000 0.259 49 R C 0.633 176.879 176.300 -0.091 0.000 1.018 49 R CA 0.717 56.650 56.100 -0.279 0.000 0.678 49 R CB -1.808 28.219 30.300 -0.456 0.000 1.225 49 R HN 1.341 nan 8.270 nan 0.000 0.408 50 G N 0.715 109.510 108.800 -0.009 0.000 2.575 50 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.267 50 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.267 50 G C -0.179 174.816 174.900 0.158 0.000 1.264 50 G CA 0.578 45.718 45.100 0.067 0.000 0.935 50 G HN 0.783 nan 8.290 nan 0.000 0.568 51 R N -1.503 119.091 120.500 0.156 0.000 1.419 51 R HA -0.146 4.194 4.340 -0.000 0.000 0.389 51 R C 0.004 176.349 176.300 0.075 0.000 1.325 51 R CA 1.197 57.361 56.100 0.106 0.000 1.319 51 R CB -0.200 30.126 30.300 0.043 0.000 3.680 51 R HN 0.955 nan 8.270 nan 0.000 0.474 52 K N 4.976 125.328 120.400 -0.080 0.000 2.183 52 K HA 0.232 4.552 4.320 -0.000 0.000 0.272 52 K C 0.005 176.456 176.600 -0.247 0.000 1.113 52 K CA -0.367 55.639 56.287 -0.467 0.000 0.949 52 K CB 0.429 32.577 32.500 -0.587 0.000 1.365 52 K HN 0.376 nan 8.250 nan 0.000 0.420 53 V N 1.052 120.865 119.914 -0.168 0.000 3.336 53 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 53 V C 0.418 176.438 176.094 -0.123 0.000 1.073 53 V CA -1.092 61.156 62.300 -0.086 0.000 1.074 53 V CB 0.143 31.962 31.823 -0.007 0.000 1.161 53 V HN 0.641 nan 8.190 nan 0.000 0.460 54 I N 0.139 120.660 120.570 -0.083 0.000 6.313 54 I HA -0.258 3.912 4.170 -0.000 0.000 0.126 54 I C 1.484 177.541 176.117 -0.100 0.000 1.413 54 I CA 0.931 62.184 61.300 -0.079 0.000 2.511 54 I CB -1.770 36.187 38.000 -0.072 0.000 2.664 54 I HN 1.143 nan 8.210 nan 0.000 0.292 55 A N 6.673 129.445 122.820 -0.079 0.000 1.940 55 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 55 A C 1.391 178.937 177.584 -0.063 0.000 1.176 55 A CA 1.502 53.493 52.037 -0.077 0.000 0.631 55 A CB 0.051 19.020 19.000 -0.051 0.000 0.814 55 A HN 0.720 nan 8.150 nan 0.000 0.446 56 K N 0.000 120.372 120.400 -0.046 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.270 56.287 -0.028 0.000 0.000 56 K CB 0.000 32.488 32.500 -0.020 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000