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 3hsh_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSSGVRLWAT RQAMLGQVHE VPEGWLIFVA EQEELYVRVQ NGFRKVQLEA DATA SEQUENCE RTPLPR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.875 174.900 -0.042 0.000 0.946 -1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 0 S N -0.300 115.366 115.700 -0.057 0.000 2.542 0 S HA 0.853 5.323 4.470 -0.001 0.000 0.293 0 S C 0.643 175.091 174.600 -0.253 0.000 1.089 0 S CA -0.036 58.082 58.200 -0.136 0.000 0.961 0 S CB 2.045 65.180 63.200 -0.110 0.000 1.062 0 S HN 1.325 nan 8.310 nan 0.000 0.483 1 S N 1.810 117.196 115.700 -0.524 0.000 4.311 1 S HA 0.997 5.466 4.470 -0.001 0.000 0.200 1 S C 0.614 174.309 174.600 -1.508 0.000 1.007 1 S CA 0.094 57.504 58.200 -1.318 0.000 1.754 1 S CB 0.169 62.442 63.200 -1.546 0.000 0.728 1 S HN 1.338 nan 8.310 nan 0.000 0.760 2 G N -0.642 107.245 108.800 -1.522 0.000 2.368 2 G HA2 0.407 4.366 3.960 -0.001 0.000 0.269 2 G HA3 0.407 4.366 3.960 -0.001 0.000 0.269 2 G C -2.075 172.731 174.900 -0.157 0.000 1.291 2 G CA -0.132 44.554 45.100 -0.690 0.000 0.903 2 G HN 1.246 nan 8.290 nan 0.000 0.483 3 V N 1.321 121.347 119.914 0.186 0.000 2.483 3 V HA 0.690 4.809 4.120 -0.001 0.000 0.297 3 V C -0.258 176.026 176.094 0.317 0.000 1.027 3 V CA -0.981 61.482 62.300 0.272 0.000 0.855 3 V CB 1.521 33.419 31.823 0.125 0.000 0.995 3 V HN 0.692 nan 8.190 nan 0.000 0.424 4 R N 3.910 124.605 120.500 0.324 0.000 2.598 4 R HA 0.790 5.129 4.340 -0.001 0.000 0.279 4 R C -1.136 175.135 176.300 -0.048 0.000 0.984 4 R CA -0.646 55.459 56.100 0.009 0.000 0.999 4 R CB 2.148 32.371 30.300 -0.129 0.000 1.114 4 R HN 0.608 nan 8.270 nan 0.000 0.493 5 L N 1.189 122.184 121.223 -0.380 0.000 2.381 5 L HA 0.596 4.935 4.340 -0.001 0.000 0.268 5 L C -0.500 176.086 176.870 -0.472 0.000 0.997 5 L CA -0.810 53.957 54.840 -0.123 0.000 0.818 5 L CB 2.027 44.100 42.059 0.024 0.000 1.310 5 L HN 0.282 nan 8.230 nan 0.000 0.416 6 W N 0.052 121.392 121.300 0.066 0.000 2.882 6 W HA 0.493 5.152 4.660 -0.002 0.000 0.345 6 W C 0.384 176.908 176.519 0.008 0.000 1.125 6 W CA -0.711 56.642 57.345 0.012 0.000 1.167 6 W CB 2.397 31.837 29.460 -0.034 0.000 1.431 6 W HN 0.614 nan 8.180 nan 0.000 0.543 7 A N 0.800 123.748 122.820 0.214 0.000 1.970 7 A HA 0.062 4.381 4.320 -0.001 0.000 0.216 7 A C 0.834 178.472 177.584 0.091 0.000 1.170 7 A CA 1.794 53.905 52.037 0.122 0.000 0.645 7 A CB -0.357 18.695 19.000 0.087 0.000 0.816 7 A HN 0.483 nan 8.150 nan 0.000 0.447 8 T N -5.175 109.444 114.554 0.108 0.000 2.865 8 T HA 0.484 4.834 4.350 -0.001 0.000 0.294 8 T C 0.529 175.227 174.700 -0.003 0.000 1.119 8 T CA -0.224 61.900 62.100 0.040 0.000 1.007 8 T CB 1.720 70.605 68.868 0.027 0.000 1.225 8 T HN 0.197 nan 8.240 nan 0.000 0.515 9 R N -0.004 120.469 120.500 -0.045 0.000 2.066 9 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 9 R C 1.999 178.200 176.300 -0.164 0.000 1.131 9 R CA 1.227 57.257 56.100 -0.117 0.000 0.955 9 R CB -0.296 29.963 30.300 -0.069 0.000 0.851 9 R HN 0.611 nan 8.270 nan 0.000 0.432 10 Q N 0.332 120.076 119.800 -0.094 0.000 2.096 10 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 10 Q C 2.061 177.992 176.000 -0.115 0.000 0.982 10 Q CA 1.825 57.574 55.803 -0.091 0.000 0.850 10 Q CB -0.411 28.300 28.738 -0.044 0.000 0.901 10 Q HN 0.481 nan 8.270 nan 0.000 0.422 11 A N 0.783 123.557 122.820 -0.077 0.000 1.930 11 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 11 A C 2.036 179.451 177.584 -0.283 0.000 1.175 11 A CA 1.524 53.546 52.037 -0.026 0.000 0.627 11 A CB -0.444 18.650 19.000 0.156 0.000 0.815 11 A HN 0.318 nan 8.150 nan 0.000 0.443 12 M N -0.272 118.960 119.600 -0.613 0.000 2.123 12 M HA -0.010 4.469 4.480 -0.001 0.000 0.263 12 M C 1.956 177.694 176.300 -0.936 0.000 1.069 12 M CA 1.590 56.025 55.300 -1.442 0.000 1.133 12 M CB -0.728 31.166 32.600 -1.177 0.000 1.356 12 M HN 0.410 nan 8.290 nan 0.000 0.415 13 L N -0.026 120.859 121.223 -0.562 0.000 2.127 13 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 13 L C 2.538 179.270 176.870 -0.230 0.000 1.089 13 L CA 1.213 55.832 54.840 -0.369 0.000 0.757 13 L CB -1.323 40.605 42.059 -0.219 0.000 0.899 13 L HN 0.451 nan 8.230 nan 0.000 0.434 14 G N -1.035 107.643 108.800 -0.203 0.000 2.462 14 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 14 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 14 G C 1.441 176.293 174.900 -0.080 0.000 1.121 14 G CA 0.479 45.516 45.100 -0.105 0.000 0.758 14 G HN 0.462 nan 8.290 nan 0.000 0.559 15 Q N -1.036 118.673 119.800 -0.152 0.000 2.164 15 Q HA 0.266 4.605 4.340 -0.001 0.000 0.226 15 Q C 1.994 177.937 176.000 -0.095 0.000 0.813 15 Q CA -0.267 55.505 55.803 -0.051 0.000 0.978 15 Q CB 1.028 29.840 28.738 0.124 0.000 1.149 15 Q HN 0.269 nan 8.270 nan 0.000 0.489 16 V N 0.443 120.214 119.914 -0.238 0.000 2.720 16 V HA -0.260 3.859 4.120 -0.001 0.000 0.256 16 V C 1.458 177.473 176.094 -0.131 0.000 1.082 16 V CA 1.945 64.064 62.300 -0.302 0.000 1.101 16 V CB -0.208 31.302 31.823 -0.522 0.000 0.693 16 V HN 0.406 nan 8.190 nan 0.000 0.479 17 H N 0.323 119.335 119.070 -0.096 0.000 2.421 17 H HA -0.082 4.474 4.556 -0.001 0.000 0.298 17 H C 2.048 177.356 175.328 -0.033 0.000 1.087 17 H CA 1.784 57.806 56.048 -0.043 0.000 1.330 17 H CB 0.068 29.810 29.762 -0.033 0.000 1.388 17 H HN 0.470 nan 8.280 nan 0.000 0.526 18 E N -0.211 120.036 120.200 0.077 0.000 2.489 18 E HA 0.070 4.419 4.350 -0.001 0.000 0.193 18 E C -0.285 176.298 176.600 -0.028 0.000 1.057 18 E CA 0.015 56.431 56.400 0.028 0.000 0.866 18 E CB 0.600 30.315 29.700 0.025 0.000 0.916 18 E HN 0.091 nan 8.360 nan 0.000 0.500 19 V N 3.023 122.918 119.914 -0.031 0.000 2.432 19 V HA 0.235 4.354 4.120 -0.001 0.000 0.275 19 V C -2.143 173.927 176.094 -0.039 0.000 1.043 19 V CA -1.952 60.300 62.300 -0.080 0.000 0.925 19 V CB 1.138 32.965 31.823 0.007 0.000 0.985 19 V HN 0.011 nan 8.190 nan 0.000 0.466 20 P HA 0.226 nan 4.420 nan 0.000 0.274 20 P C -0.226 177.250 177.300 0.292 0.000 1.246 20 P CA -0.610 62.565 63.100 0.125 0.000 0.795 20 P CB 0.559 32.379 31.700 0.200 0.000 1.006 21 E N 0.293 120.628 120.200 0.225 0.000 2.413 21 E HA 0.254 4.603 4.350 -0.001 0.000 0.263 21 E C 1.046 177.790 176.600 0.241 0.000 1.015 21 E CA 0.810 57.329 56.400 0.199 0.000 0.916 21 E CB -0.249 29.526 29.700 0.124 0.000 0.947 21 E HN 0.796 nan 8.360 nan 0.000 0.440 22 G N 2.321 111.235 108.800 0.190 0.000 2.176 22 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.253 22 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.253 22 G C -0.457 174.479 174.900 0.060 0.000 0.979 22 G CA -0.233 44.927 45.100 0.100 0.000 0.641 22 G HN 0.504 nan 8.290 nan 0.000 0.530 23 W N 0.126 121.474 121.300 0.080 0.000 2.261 23 W HA 0.716 5.376 4.660 -0.000 0.000 0.323 23 W C 0.593 177.185 176.519 0.122 0.000 1.243 23 W CA -0.802 56.600 57.345 0.094 0.000 1.210 23 W CB 0.593 30.115 29.460 0.104 0.000 1.149 23 W HN 0.090 nan 8.180 nan 0.000 0.562 24 L N 3.948 125.360 121.223 0.314 0.000 2.395 24 L HA 0.394 4.733 4.340 -0.001 0.000 0.269 24 L C -0.095 177.013 176.870 0.397 0.000 1.133 24 L CA -0.099 54.918 54.840 0.295 0.000 0.812 24 L CB 0.390 42.567 42.059 0.196 0.000 1.125 24 L HN 0.217 nan 8.230 nan 0.000 0.452 25 I N 2.535 123.348 120.570 0.405 0.000 2.447 25 I HA 0.282 4.451 4.170 -0.001 0.000 0.287 25 I C -1.202 175.228 176.117 0.521 0.000 1.023 25 I CA -0.369 61.227 61.300 0.494 0.000 1.083 25 I CB 1.585 39.774 38.000 0.314 0.000 1.245 25 I HN 0.325 nan 8.210 nan 0.000 0.434 26 F N 7.654 127.819 119.950 0.360 0.000 2.458 26 F HA 0.654 5.180 4.527 -0.001 0.000 0.336 26 F C -0.888 175.098 175.800 0.309 0.000 1.114 26 F CA -0.676 57.482 58.000 0.265 0.000 0.987 26 F CB 1.377 40.472 39.000 0.158 0.000 1.130 26 F HN 0.028 nan 8.300 nan 0.000 0.458 27 V N 7.721 127.354 119.914 -0.469 0.000 2.347 27 V HA 0.412 4.531 4.120 -0.001 0.000 0.280 27 V C 0.760 176.421 176.094 -0.721 0.000 1.021 27 V CA 0.110 62.216 62.300 -0.323 0.000 0.847 27 V CB 0.709 32.486 31.823 -0.075 0.000 0.990 27 V HN 1.041 nan 8.190 nan 0.000 0.444 28 A N 3.308 125.923 122.820 -0.343 0.000 1.929 28 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 28 A C 2.031 179.575 177.584 -0.066 0.000 1.176 28 A CA 1.553 53.515 52.037 -0.125 0.000 0.628 28 A CB -0.176 18.917 19.000 0.154 0.000 0.816 28 A HN 0.885 nan 8.150 nan 0.000 0.444 29 E N -0.383 119.788 120.200 -0.048 0.000 2.051 29 E HA -0.247 4.103 4.350 -0.001 0.000 0.192 29 E C 1.648 178.231 176.600 -0.030 0.000 0.991 29 E CA 1.528 57.919 56.400 -0.015 0.000 0.799 29 E CB -0.047 29.652 29.700 -0.001 0.000 0.748 29 E HN 0.702 nan 8.360 nan 0.000 0.449 30 Q N -0.083 119.679 119.800 -0.064 0.000 2.319 30 Q HA 0.112 4.451 4.340 -0.001 0.000 0.202 30 Q C -0.594 175.358 176.000 -0.081 0.000 0.896 30 Q CA 0.116 55.890 55.803 -0.048 0.000 0.942 30 Q CB 0.822 29.548 28.738 -0.020 0.000 1.083 30 Q HN 0.222 nan 8.270 nan 0.000 0.510 31 E N 0.537 120.639 120.200 -0.163 0.000 2.360 31 E HA -0.238 4.112 4.350 -0.001 0.000 0.238 31 E C -0.901 175.616 176.600 -0.139 0.000 1.186 31 E CA 0.427 56.746 56.400 -0.134 0.000 0.719 31 E CB -1.026 28.712 29.700 0.064 0.000 1.236 31 E HN 0.453 nan 8.360 nan 0.000 0.386 32 E N 0.005 120.031 120.200 -0.289 0.000 2.202 32 E HA 0.567 4.916 4.350 -0.001 0.000 0.272 32 E C -0.810 175.636 176.600 -0.257 0.000 0.951 32 E CA -0.933 55.317 56.400 -0.251 0.000 0.813 32 E CB 1.644 31.194 29.700 -0.250 0.000 1.151 32 E HN 0.023 nan 8.360 nan 0.000 0.398 33 L N 2.979 124.043 121.223 -0.265 0.000 2.365 33 L HA 0.485 4.824 4.340 -0.001 0.000 0.273 33 L C -1.807 174.892 176.870 -0.285 0.000 1.000 33 L CA -0.357 54.457 54.840 -0.043 0.000 0.819 33 L CB 0.822 42.963 42.059 0.137 0.000 1.284 33 L HN 0.508 nan 8.230 nan 0.000 0.418 34 Y N 2.785 123.183 120.300 0.163 0.000 2.638 34 Y HA 0.721 5.270 4.550 -0.001 0.000 0.339 34 Y C -0.729 175.275 175.900 0.175 0.000 1.084 34 Y CA -1.110 57.095 58.100 0.175 0.000 1.068 34 Y CB 2.086 40.677 38.460 0.220 0.000 1.294 34 Y HN 0.350 nan 8.280 nan 0.000 0.480 35 V N 2.084 122.206 119.914 0.347 0.000 2.495 35 V HA 0.597 4.716 4.120 -0.001 0.000 0.298 35 V C -0.813 175.445 176.094 0.273 0.000 1.031 35 V CA -0.865 61.593 62.300 0.263 0.000 0.871 35 V CB 1.494 33.421 31.823 0.173 0.000 0.988 35 V HN 0.752 nan 8.190 nan 0.000 0.432 36 R N 4.856 125.507 120.500 0.251 0.000 2.401 36 R HA 0.534 4.873 4.340 -0.001 0.000 0.299 36 R C -0.497 175.910 176.300 0.179 0.000 1.064 36 R CA 0.655 56.888 56.100 0.221 0.000 1.000 36 R CB 0.730 31.154 30.300 0.208 0.000 0.973 36 R HN 0.822 nan 8.270 nan 0.000 0.438 37 V N 1.091 121.095 119.914 0.150 0.000 3.145 37 V HA 0.495 4.614 4.120 -0.001 0.000 0.311 37 V C -0.369 175.766 176.094 0.069 0.000 1.238 37 V CA -1.170 61.189 62.300 0.098 0.000 1.066 37 V CB 1.455 33.323 31.823 0.074 0.000 1.144 37 V HN 0.810 nan 8.190 nan 0.000 0.465 38 Q N 1.598 121.426 119.800 0.047 0.000 2.262 38 Q HA 0.015 4.355 4.340 -0.001 0.000 0.298 38 Q C 0.569 176.575 176.000 0.010 0.000 1.083 38 Q CA 1.239 57.059 55.803 0.029 0.000 0.962 38 Q CB -0.366 28.386 28.738 0.023 0.000 1.104 38 Q HN 1.015 nan 8.270 nan 0.000 0.376 39 N N 2.195 120.895 118.700 -0.000 0.000 2.721 39 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 39 N C -0.797 174.686 175.510 -0.045 0.000 1.072 39 N CA 1.463 54.498 53.050 -0.025 0.000 0.710 39 N CB -1.021 37.455 38.487 -0.019 0.000 0.993 39 N HN 0.919 nan 8.380 nan 0.000 0.547 40 G N -1.925 106.865 108.800 -0.017 0.000 2.344 40 G HA2 0.469 4.428 3.960 -0.001 0.000 0.282 40 G HA3 0.469 4.428 3.960 -0.001 0.000 0.282 40 G C -1.577 173.397 174.900 0.123 0.000 1.281 40 G CA -0.303 44.776 45.100 -0.033 0.000 0.877 40 G HN 0.736 nan 8.290 nan 0.000 0.494 41 F N -1.355 118.560 119.950 -0.057 0.000 2.631 41 F HA 0.894 5.420 4.527 -0.001 0.000 0.308 41 F C -0.611 175.222 175.800 0.055 0.000 1.097 41 F CA -1.529 56.464 58.000 -0.011 0.000 0.952 41 F CB 1.528 40.479 39.000 -0.082 0.000 1.307 41 F HN 0.519 nan 8.300 nan 0.000 0.450 42 R N 1.748 122.398 120.500 0.250 0.000 2.437 42 R HA 0.393 4.732 4.340 -0.001 0.000 0.310 42 R C -0.852 175.642 176.300 0.324 0.000 0.955 42 R CA -1.087 55.122 56.100 0.182 0.000 0.851 42 R CB 2.325 32.686 30.300 0.102 0.000 1.161 42 R HN 0.745 nan 8.270 nan 0.000 0.446 43 K N 2.289 122.870 120.400 0.301 0.000 2.401 43 K HA 0.117 4.436 4.320 -0.001 0.000 0.278 43 K C -0.458 176.149 176.600 0.011 0.000 1.018 43 K CA -0.217 56.145 56.287 0.124 0.000 0.981 43 K CB 0.795 33.326 32.500 0.051 0.000 0.933 43 K HN 0.273 nan 8.250 nan 0.000 0.477 44 V N 5.444 125.319 119.914 -0.066 0.000 2.461 44 V HA 0.055 4.174 4.120 -0.001 0.000 0.275 44 V C 0.108 176.174 176.094 -0.046 0.000 1.047 44 V CA -0.491 61.795 62.300 -0.023 0.000 0.955 44 V CB 1.269 33.092 31.823 0.001 0.000 0.988 44 V HN 0.799 nan 8.190 nan 0.000 0.471 45 Q N 5.061 124.850 119.800 -0.018 0.000 2.286 45 Q HA 0.419 4.758 4.340 -0.001 0.000 0.267 45 Q C -0.801 175.192 176.000 -0.011 0.000 1.028 45 Q CA 0.105 55.898 55.803 -0.017 0.000 0.901 45 Q CB 0.933 29.667 28.738 -0.007 0.000 1.183 45 Q HN 0.567 nan 8.270 nan 0.000 0.392 46 L N 1.580 122.795 121.223 -0.013 0.000 2.303 46 L HA 0.495 4.834 4.340 -0.001 0.000 0.266 46 L C 0.287 177.159 176.870 0.003 0.000 1.011 46 L CA -0.846 53.995 54.840 0.000 0.000 0.818 46 L CB 1.709 43.773 42.059 0.008 0.000 1.326 46 L HN 0.575 nan 8.230 nan 0.000 0.435 47 E N 0.001 120.206 120.200 0.009 0.000 2.285 47 E HA 0.600 4.950 4.350 -0.001 0.000 0.254 47 E C -0.634 175.973 176.600 0.012 0.000 1.011 47 E CA -0.989 55.416 56.400 0.008 0.000 0.873 47 E CB 1.477 31.181 29.700 0.007 0.000 1.229 47 E HN 0.637 nan 8.360 nan 0.000 0.422 48 A N 0.873 123.700 122.820 0.011 0.000 2.448 48 A HA 0.066 4.386 4.320 -0.001 0.000 0.239 48 A C 0.309 177.903 177.584 0.018 0.000 1.080 48 A CA 0.075 52.121 52.037 0.014 0.000 0.779 48 A CB 0.135 19.141 19.000 0.011 0.000 1.026 48 A HN 0.576 nan 8.150 nan 0.000 0.499 49 R N 0.591 121.104 120.500 0.022 0.000 2.489 49 R HA 0.198 4.537 4.340 -0.001 0.000 0.287 49 R C -0.674 175.637 176.300 0.018 0.000 1.053 49 R CA 0.371 56.486 56.100 0.025 0.000 1.036 49 R CB 0.074 30.392 30.300 0.031 0.000 0.966 49 R HN 0.699 nan 8.270 nan 0.000 0.432 50 T N 7.693 122.256 114.554 0.015 0.000 2.806 50 T HA 0.303 4.652 4.350 -0.001 0.000 0.290 50 T C -2.075 172.631 174.700 0.011 0.000 0.966 50 T CA -1.147 60.959 62.100 0.010 0.000 1.060 50 T CB 1.364 70.236 68.868 0.007 0.000 0.927 50 T HN 0.571 nan 8.240 nan 0.000 0.485 51 P HA 0.242 nan 4.420 nan 0.000 0.272 51 P C -0.354 176.949 177.300 0.006 0.000 1.240 51 P CA -0.556 62.549 63.100 0.009 0.000 0.791 51 P CB 0.747 32.452 31.700 0.008 0.000 0.978 52 L N 1.955 123.181 121.223 0.005 0.000 2.439 52 L HA 0.228 4.567 4.340 -0.001 0.000 0.269 52 L C -1.317 175.554 176.870 0.002 0.000 1.179 52 L CA -1.828 53.013 54.840 0.002 0.000 0.828 52 L CB -0.699 41.362 42.059 0.002 0.000 1.106 52 L HN 0.356 nan 8.230 nan 0.000 0.467 53 P HA 0.067 nan 4.420 nan 0.000 0.264 53 P C -0.044 177.256 177.300 0.000 0.000 1.183 53 P CA -0.091 63.009 63.100 -0.000 0.000 0.763 53 P CB 0.293 31.992 31.700 -0.002 0.000 0.807 54 R N 0.000 120.500 120.500 0.001 0.000 0.000 54 R HA 0.000 4.339 4.340 -0.001 0.000 0.000 54 R CA 0.000 56.101 56.100 0.001 0.000 0.000 54 R CB 0.000 30.301 30.300 0.001 0.000 0.000 54 R HN 0.000 nan 8.270 nan 0.000 0.000