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_F 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 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.879 174.900 -0.035 0.000 0.946 -1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 0 S N -0.300 115.373 115.700 -0.045 0.000 2.578 0 S HA 0.802 5.272 4.470 -0.000 0.000 0.301 0 S C 0.440 174.908 174.600 -0.220 0.000 1.091 0 S CA 0.165 58.292 58.200 -0.122 0.000 1.032 0 S CB 1.694 64.833 63.200 -0.102 0.000 1.064 0 S HN 1.255 nan 8.310 nan 0.000 0.508 1 S N 1.479 116.874 115.700 -0.507 0.000 4.341 1 S HA 1.008 5.478 4.470 -0.000 0.000 0.223 1 S C 0.404 174.047 174.600 -1.595 0.000 1.085 1 S CA 0.036 57.453 58.200 -1.306 0.000 1.732 1 S CB 0.689 63.020 63.200 -1.448 0.000 0.999 1 S HN 1.191 nan 8.310 nan 0.000 0.742 2 G N -0.607 107.085 108.800 -1.847 0.000 2.399 2 G HA2 0.437 4.397 3.960 -0.000 0.000 0.256 2 G HA3 0.437 4.397 3.960 -0.000 0.000 0.256 2 G C -2.072 172.704 174.900 -0.206 0.000 1.236 2 G CA 0.029 44.638 45.100 -0.818 0.000 0.914 2 G HN 1.341 nan 8.290 nan 0.000 0.482 3 V N 1.305 121.306 119.914 0.146 0.000 2.525 3 V HA 0.689 4.809 4.120 -0.000 0.000 0.299 3 V C -0.486 175.782 176.094 0.290 0.000 1.034 3 V CA -0.917 61.534 62.300 0.252 0.000 0.863 3 V CB 1.576 33.466 31.823 0.111 0.000 0.999 3 V HN 0.666 nan 8.190 nan 0.000 0.423 4 R N 4.167 124.841 120.500 0.290 0.000 2.589 4 R HA 0.730 5.070 4.340 -0.000 0.000 0.293 4 R C -1.223 175.029 176.300 -0.080 0.000 0.963 4 R CA -0.676 55.411 56.100 -0.022 0.000 0.905 4 R CB 2.393 32.568 30.300 -0.208 0.000 1.144 4 R HN 0.584 nan 8.270 nan 0.000 0.459 5 L N 1.983 123.025 121.223 -0.302 0.000 2.325 5 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 5 L C -0.334 176.305 176.870 -0.386 0.000 1.023 5 L CA -0.693 54.102 54.840 -0.076 0.000 0.811 5 L CB 1.459 43.527 42.059 0.016 0.000 1.249 5 L HN 0.290 nan 8.230 nan 0.000 0.431 6 W N 0.289 121.634 121.300 0.074 0.000 2.936 6 W HA 0.425 5.085 4.660 0.000 0.000 0.338 6 W C 0.405 176.923 176.519 -0.002 0.000 1.121 6 W CA -0.702 56.650 57.345 0.010 0.000 1.209 6 W CB 2.343 31.779 29.460 -0.040 0.000 1.420 6 W HN 0.614 nan 8.180 nan 0.000 0.516 7 A N 1.335 124.279 122.820 0.206 0.000 1.929 7 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 7 A C 0.884 178.514 177.584 0.078 0.000 1.176 7 A CA 1.972 54.078 52.037 0.115 0.000 0.628 7 A CB -0.477 18.576 19.000 0.087 0.000 0.816 7 A HN 0.469 nan 8.150 nan 0.000 0.444 8 T N -5.189 109.420 114.554 0.091 0.000 2.906 8 T HA 0.545 4.895 4.350 -0.000 0.000 0.295 8 T C 0.349 175.043 174.700 -0.011 0.000 1.075 8 T CA -0.522 61.595 62.100 0.028 0.000 1.005 8 T CB 1.950 70.830 68.868 0.021 0.000 1.136 8 T HN 0.180 nan 8.240 nan 0.000 0.498 9 R N 0.143 120.616 120.500 -0.045 0.000 2.115 9 R HA -0.071 4.268 4.340 -0.000 0.000 0.230 9 R C 2.424 178.639 176.300 -0.141 0.000 1.111 9 R CA 1.523 57.563 56.100 -0.101 0.000 0.976 9 R CB -0.219 30.048 30.300 -0.055 0.000 0.870 9 R HN 0.848 nan 8.270 nan 0.000 0.445 10 Q N -0.373 119.376 119.800 -0.085 0.000 2.050 10 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 10 Q C 1.865 177.797 176.000 -0.112 0.000 0.980 10 Q CA 1.917 57.671 55.803 -0.082 0.000 0.840 10 Q CB -0.104 28.610 28.738 -0.040 0.000 0.898 10 Q HN 0.440 nan 8.270 nan 0.000 0.424 11 A N 0.674 123.442 122.820 -0.086 0.000 1.873 11 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 11 A C 2.071 179.458 177.584 -0.328 0.000 1.186 11 A CA 1.455 53.449 52.037 -0.073 0.000 0.616 11 A CB -0.693 18.365 19.000 0.098 0.000 0.823 11 A HN 0.530 nan 8.150 nan 0.000 0.442 12 M N 0.105 119.374 119.600 -0.552 0.000 2.065 12 M HA -0.135 4.345 4.480 -0.000 0.000 0.259 12 M C 2.013 177.780 176.300 -0.890 0.000 1.069 12 M CA 1.834 56.401 55.300 -1.222 0.000 1.110 12 M CB -0.958 31.121 32.600 -0.869 0.000 1.328 12 M HN 0.431 nan 8.290 nan 0.000 0.405 13 L N -0.475 120.424 121.223 -0.539 0.000 2.261 13 L HA -0.159 4.181 4.340 -0.000 0.000 0.216 13 L C 2.434 179.154 176.870 -0.250 0.000 1.114 13 L CA 1.020 55.635 54.840 -0.375 0.000 0.777 13 L CB -1.207 40.720 42.059 -0.220 0.000 0.910 13 L HN 0.471 nan 8.230 nan 0.000 0.440 14 G N -0.859 107.796 108.800 -0.241 0.000 2.430 14 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 14 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 14 G C 1.370 176.209 174.900 -0.102 0.000 1.146 14 G CA 0.157 45.181 45.100 -0.127 0.000 0.793 14 G HN 0.458 nan 8.290 nan 0.000 0.537 15 Q N -0.529 119.148 119.800 -0.205 0.000 2.171 15 Q HA 0.300 4.640 4.340 -0.000 0.000 0.218 15 Q C 1.843 177.741 176.000 -0.171 0.000 0.822 15 Q CA -0.284 55.461 55.803 -0.096 0.000 0.987 15 Q CB 1.118 29.906 28.738 0.083 0.000 1.144 15 Q HN 0.228 nan 8.270 nan 0.000 0.494 16 V N 0.442 120.144 119.914 -0.353 0.000 2.720 16 V HA -0.290 3.830 4.120 -0.000 0.000 0.256 16 V C 1.510 177.475 176.094 -0.215 0.000 1.082 16 V CA 1.995 64.039 62.300 -0.427 0.000 1.101 16 V CB -0.222 31.229 31.823 -0.621 0.000 0.693 16 V HN 0.428 nan 8.190 nan 0.000 0.479 17 H N 0.270 119.257 119.070 -0.137 0.000 2.352 17 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 17 H C 2.192 177.489 175.328 -0.052 0.000 1.097 17 H CA 2.078 58.084 56.048 -0.069 0.000 1.311 17 H CB 0.057 29.786 29.762 -0.054 0.000 1.377 17 H HN 0.450 nan 8.280 nan 0.000 0.504 18 E N -0.084 120.158 120.200 0.070 0.000 2.482 18 E HA 0.029 4.378 4.350 -0.000 0.000 0.196 18 E C -0.265 176.309 176.600 -0.044 0.000 1.047 18 E CA 0.020 56.431 56.400 0.019 0.000 0.869 18 E CB 0.478 30.187 29.700 0.014 0.000 0.836 18 E HN 0.107 nan 8.360 nan 0.000 0.520 19 V N 3.198 123.083 119.914 -0.048 0.000 2.455 19 V HA 0.160 4.280 4.120 -0.000 0.000 0.273 19 V C -2.084 173.972 176.094 -0.064 0.000 1.045 19 V CA -1.792 60.440 62.300 -0.114 0.000 0.976 19 V CB 0.766 32.586 31.823 -0.005 0.000 0.993 19 V HN 0.026 nan 8.190 nan 0.000 0.475 20 P HA 0.158 nan 4.420 nan 0.000 0.272 20 P C -0.147 177.310 177.300 0.262 0.000 1.240 20 P CA -0.500 62.661 63.100 0.103 0.000 0.791 20 P CB 0.475 32.288 31.700 0.188 0.000 0.978 21 E N 0.285 120.613 120.200 0.214 0.000 2.413 21 E HA 0.255 4.605 4.350 -0.000 0.000 0.263 21 E C 1.098 177.848 176.600 0.251 0.000 1.015 21 E CA 0.730 57.249 56.400 0.200 0.000 0.916 21 E CB -0.325 29.452 29.700 0.129 0.000 0.947 21 E HN 0.791 nan 8.360 nan 0.000 0.440 22 G N 2.087 111.008 108.800 0.201 0.000 2.195 22 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 22 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 22 G C -0.468 174.481 174.900 0.082 0.000 0.984 22 G CA -0.295 44.874 45.100 0.115 0.000 0.633 22 G HN 0.498 nan 8.290 nan 0.000 0.525 23 W N 0.378 121.726 121.300 0.081 0.000 2.316 23 W HA 0.722 5.382 4.660 -0.001 0.000 0.321 23 W C 0.423 177.015 176.519 0.121 0.000 1.203 23 W CA -0.837 56.563 57.345 0.093 0.000 1.214 23 W CB 0.631 30.152 29.460 0.102 0.000 1.169 23 W HN 0.056 nan 8.180 nan 0.000 0.561 24 L N 4.080 125.484 121.223 0.302 0.000 2.395 24 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 24 L C -0.042 177.056 176.870 0.381 0.000 1.133 24 L CA -0.492 54.518 54.840 0.283 0.000 0.812 24 L CB 0.392 42.561 42.059 0.183 0.000 1.125 24 L HN 0.222 nan 8.230 nan 0.000 0.452 25 I N 2.432 123.240 120.570 0.396 0.000 2.466 25 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 25 I C -1.198 175.233 176.117 0.524 0.000 1.026 25 I CA -0.485 61.100 61.300 0.474 0.000 1.078 25 I CB 1.810 39.996 38.000 0.310 0.000 1.249 25 I HN 0.343 nan 8.210 nan 0.000 0.429 26 F N 7.270 127.432 119.950 0.354 0.000 2.520 26 F HA 0.682 5.209 4.527 -0.000 0.000 0.322 26 F C -1.101 174.883 175.800 0.306 0.000 1.103 26 F CA -0.684 57.480 58.000 0.272 0.000 0.926 26 F CB 1.605 40.701 39.000 0.161 0.000 1.154 26 F HN 0.025 nan 8.300 nan 0.000 0.453 27 V N 7.548 127.084 119.914 -0.630 0.000 2.326 27 V HA 0.415 4.535 4.120 -0.000 0.000 0.281 27 V C 0.742 176.337 176.094 -0.832 0.000 1.015 27 V CA 0.042 62.078 62.300 -0.439 0.000 0.823 27 V CB 0.541 32.286 31.823 -0.130 0.000 1.009 27 V HN 1.062 nan 8.190 nan 0.000 0.436 28 A N 3.407 125.958 122.820 -0.449 0.000 1.877 28 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 28 A C 2.047 179.584 177.584 -0.079 0.000 1.186 28 A CA 2.052 54.007 52.037 -0.137 0.000 0.620 28 A CB -0.254 18.847 19.000 0.168 0.000 0.822 28 A HN 0.882 nan 8.150 nan 0.000 0.443 29 E N -0.244 119.921 120.200 -0.059 0.000 2.033 29 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 29 E C 1.954 178.532 176.600 -0.035 0.000 1.011 29 E CA 2.031 58.418 56.400 -0.022 0.000 0.815 29 E CB -0.279 29.414 29.700 -0.011 0.000 0.755 29 E HN 0.547 nan 8.360 nan 0.000 0.451 30 Q N 0.275 120.032 119.800 -0.073 0.000 2.451 30 Q HA 0.095 4.434 4.340 -0.000 0.000 0.206 30 Q C -0.377 175.587 176.000 -0.060 0.000 0.947 30 Q CA 0.741 56.517 55.803 -0.046 0.000 0.937 30 Q CB 0.235 28.964 28.738 -0.014 0.000 1.025 30 Q HN 0.348 nan 8.270 nan 0.000 0.511 31 E N 0.142 120.269 120.200 -0.122 0.000 2.360 31 E HA -0.242 4.108 4.350 -0.000 0.000 0.238 31 E C -0.834 175.753 176.600 -0.022 0.000 1.186 31 E CA 0.449 56.836 56.400 -0.021 0.000 0.719 31 E CB -1.423 28.335 29.700 0.097 0.000 1.236 31 E HN 0.445 nan 8.360 nan 0.000 0.386 32 E N 0.069 120.151 120.200 -0.198 0.000 2.227 32 E HA 0.603 4.953 4.350 -0.000 0.000 0.268 32 E C -0.875 175.641 176.600 -0.141 0.000 0.907 32 E CA -0.948 55.353 56.400 -0.166 0.000 0.786 32 E CB 1.826 31.427 29.700 -0.166 0.000 1.191 32 E HN 0.072 nan 8.360 nan 0.000 0.411 33 L N 2.905 124.005 121.223 -0.204 0.000 2.365 33 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 33 L C -1.863 174.847 176.870 -0.266 0.000 1.000 33 L CA -0.345 54.496 54.840 0.001 0.000 0.819 33 L CB 0.883 43.031 42.059 0.148 0.000 1.284 33 L HN 0.514 nan 8.230 nan 0.000 0.418 34 Y N 2.707 123.123 120.300 0.193 0.000 2.609 34 Y HA 0.693 5.243 4.550 -0.000 0.000 0.342 34 Y C -0.799 175.218 175.900 0.196 0.000 1.058 34 Y CA -0.987 57.238 58.100 0.207 0.000 1.055 34 Y CB 2.183 40.806 38.460 0.272 0.000 1.292 34 Y HN 0.364 nan 8.280 nan 0.000 0.476 35 V N 2.434 122.564 119.914 0.361 0.000 2.495 35 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 35 V C -0.816 175.454 176.094 0.292 0.000 1.031 35 V CA -0.842 61.622 62.300 0.273 0.000 0.871 35 V CB 1.503 33.433 31.823 0.178 0.000 0.988 35 V HN 0.757 nan 8.190 nan 0.000 0.432 36 R N 5.004 125.664 120.500 0.266 0.000 2.347 36 R HA 0.562 4.902 4.340 -0.000 0.000 0.304 36 R C -0.508 175.905 176.300 0.188 0.000 1.072 36 R CA 0.494 56.736 56.100 0.237 0.000 0.980 36 R CB 0.863 31.292 30.300 0.214 0.000 0.986 36 R HN 0.784 nan 8.270 nan 0.000 0.448 37 V N 1.022 121.032 119.914 0.159 0.000 3.145 37 V HA 0.489 4.609 4.120 -0.000 0.000 0.311 37 V C -0.385 175.757 176.094 0.080 0.000 1.238 37 V CA -1.125 61.239 62.300 0.107 0.000 1.066 37 V CB 1.488 33.360 31.823 0.081 0.000 1.144 37 V HN 0.807 nan 8.190 nan 0.000 0.465 38 Q N 1.541 121.375 119.800 0.057 0.000 2.247 38 Q HA 0.056 4.396 4.340 -0.000 0.000 0.288 38 Q C 0.557 176.572 176.000 0.025 0.000 1.079 38 Q CA 1.214 57.042 55.803 0.041 0.000 0.932 38 Q CB -0.314 28.444 28.738 0.032 0.000 1.133 38 Q HN 1.023 nan 8.270 nan 0.000 0.377 39 N N 2.054 120.766 118.700 0.020 0.000 2.725 39 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 39 N C -0.788 174.714 175.510 -0.014 0.000 1.103 39 N CA 1.451 54.500 53.050 -0.001 0.000 0.707 39 N CB -1.009 37.477 38.487 -0.001 0.000 1.043 39 N HN 0.907 nan 8.380 nan 0.000 0.553 40 G N -2.018 106.795 108.800 0.020 0.000 2.360 40 G HA2 0.482 4.442 3.960 -0.000 0.000 0.276 40 G HA3 0.482 4.442 3.960 -0.000 0.000 0.276 40 G C -1.581 173.431 174.900 0.187 0.000 1.256 40 G CA -0.261 44.859 45.100 0.033 0.000 0.890 40 G HN 0.778 nan 8.290 nan 0.000 0.486 41 F N -1.467 118.457 119.950 -0.043 0.000 2.668 41 F HA 0.894 5.421 4.527 -0.000 0.000 0.309 41 F C -0.736 175.106 175.800 0.071 0.000 1.117 41 F CA -1.564 56.441 58.000 0.008 0.000 0.951 41 F CB 1.494 40.466 39.000 -0.047 0.000 1.323 41 F HN 0.526 nan 8.300 nan 0.000 0.451 42 R N 1.718 122.366 120.500 0.246 0.000 2.437 42 R HA 0.383 4.723 4.340 -0.000 0.000 0.310 42 R C -0.922 175.561 176.300 0.305 0.000 0.955 42 R CA -1.100 55.099 56.100 0.166 0.000 0.851 42 R CB 2.391 32.749 30.300 0.097 0.000 1.161 42 R HN 0.773 nan 8.270 nan 0.000 0.446 43 K N 2.296 122.855 120.400 0.266 0.000 2.412 43 K HA 0.111 4.431 4.320 -0.000 0.000 0.281 43 K C -0.394 176.201 176.600 -0.007 0.000 1.027 43 K CA -0.214 56.121 56.287 0.080 0.000 0.989 43 K CB 0.778 33.291 32.500 0.022 0.000 0.935 43 K HN 0.259 nan 8.250 nan 0.000 0.475 44 V N 5.248 125.118 119.914 -0.073 0.000 2.530 44 V HA 0.029 4.148 4.120 -0.000 0.000 0.282 44 V C 0.160 176.224 176.094 -0.050 0.000 1.048 44 V CA -0.365 61.917 62.300 -0.030 0.000 0.997 44 V CB 1.210 33.029 31.823 -0.007 0.000 0.987 44 V HN 0.808 nan 8.190 nan 0.000 0.477 45 Q N 4.635 124.422 119.800 -0.022 0.000 2.281 45 Q HA 0.372 4.712 4.340 -0.000 0.000 0.267 45 Q C -0.828 175.164 176.000 -0.015 0.000 1.053 45 Q CA 0.170 55.961 55.803 -0.020 0.000 0.905 45 Q CB 0.568 29.301 28.738 -0.009 0.000 1.195 45 Q HN 0.563 nan 8.270 nan 0.000 0.398 46 L N 2.191 123.404 121.223 -0.017 0.000 2.330 46 L HA 0.443 4.783 4.340 -0.000 0.000 0.271 46 L C 0.292 177.163 176.870 0.001 0.000 1.013 46 L CA -0.825 54.013 54.840 -0.004 0.000 0.816 46 L CB 1.607 43.668 42.059 0.004 0.000 1.287 46 L HN 0.567 nan 8.230 nan 0.000 0.435 47 E N 0.552 120.755 120.200 0.005 0.000 2.330 47 E HA 0.539 4.889 4.350 -0.000 0.000 0.256 47 E C -0.370 176.236 176.600 0.010 0.000 1.146 47 E CA -0.882 55.521 56.400 0.006 0.000 0.945 47 E CB 0.970 30.673 29.700 0.005 0.000 1.182 47 E HN 0.655 nan 8.360 nan 0.000 0.480 48 A N 1.031 123.857 122.820 0.010 0.000 2.445 48 A HA 0.058 4.378 4.320 -0.000 0.000 0.242 48 A C 0.302 177.896 177.584 0.016 0.000 1.075 48 A CA -0.020 52.025 52.037 0.013 0.000 0.777 48 A CB 0.126 19.132 19.000 0.011 0.000 1.013 48 A HN 0.617 nan 8.150 nan 0.000 0.493 49 R N 1.335 121.847 120.500 0.021 0.000 2.502 49 R HA 0.133 4.472 4.340 -0.000 0.000 0.292 49 R C -0.664 175.647 176.300 0.017 0.000 0.998 49 R CA 0.494 56.608 56.100 0.024 0.000 1.056 49 R CB -0.054 30.265 30.300 0.031 0.000 0.939 49 R HN 0.664 nan 8.270 nan 0.000 0.411 50 T N 8.067 122.629 114.554 0.014 0.000 2.780 50 T HA 0.253 4.603 4.350 -0.000 0.000 0.294 50 T C -1.991 172.715 174.700 0.010 0.000 0.949 50 T CA -1.074 61.032 62.100 0.009 0.000 1.074 50 T CB 1.136 70.007 68.868 0.005 0.000 0.910 50 T HN 0.590 nan 8.240 nan 0.000 0.501 51 P HA 0.155 nan 4.420 nan 0.000 0.268 51 P C -0.151 177.153 177.300 0.006 0.000 1.208 51 P CA -0.417 62.688 63.100 0.009 0.000 0.777 51 P CB 0.665 32.370 31.700 0.008 0.000 0.875 52 L N 2.863 124.089 121.223 0.006 0.000 2.467 52 L HA 0.146 4.486 4.340 -0.000 0.000 0.270 52 L C -1.528 175.343 176.870 0.002 0.000 1.205 52 L CA -1.744 53.098 54.840 0.003 0.000 0.828 52 L CB -0.951 41.110 42.059 0.003 0.000 1.101 52 L HN 0.302 nan 8.230 nan 0.000 0.479 53 P HA 0.051 nan 4.420 nan 0.000 0.261 53 P C 0.150 177.450 177.300 0.001 0.000 1.173 53 P CA 0.149 63.249 63.100 -0.000 0.000 0.760 53 P CB 0.301 31.999 31.700 -0.002 0.000 0.783 54 R N 0.000 120.501 120.500 0.001 0.000 0.000 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 54 R CA 0.000 56.101 56.100 0.002 0.000 0.000 54 R CB 0.000 30.301 30.300 0.002 0.000 0.000 54 R HN 0.000 nan 8.270 nan 0.000 0.000