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_C 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 0.000 174.878 174.900 -0.036 0.000 0.946 -1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 0 S N -1.252 114.421 115.700 -0.046 0.000 2.526 0 S HA 0.842 5.311 4.470 -0.001 0.000 0.293 0 S C 0.513 174.986 174.600 -0.211 0.000 1.092 0 S CA 0.540 58.669 58.200 -0.117 0.000 0.980 0 S CB 1.560 64.706 63.200 -0.090 0.000 1.048 0 S HN 1.751 nan 8.310 nan 0.000 0.483 1 S N 3.656 119.070 115.700 -0.476 0.000 4.302 1 S HA 1.032 5.501 4.470 -0.001 0.000 0.218 1 S C 0.628 174.354 174.600 -1.456 0.000 1.068 1 S CA -0.051 57.429 58.200 -1.199 0.000 1.744 1 S CB 0.541 62.942 63.200 -1.333 0.000 0.931 1 S HN 1.576 nan 8.310 nan 0.000 0.734 2 G N -0.721 107.059 108.800 -1.699 0.000 2.356 2 G HA2 0.456 4.416 3.960 -0.001 0.000 0.281 2 G HA3 0.456 4.416 3.960 -0.001 0.000 0.281 2 G C -2.139 172.590 174.900 -0.285 0.000 1.246 2 G CA -0.009 44.583 45.100 -0.847 0.000 0.889 2 G HN 1.252 nan 8.290 nan 0.000 0.486 3 V N 1.276 121.242 119.914 0.086 0.000 2.577 3 V HA 0.703 4.822 4.120 -0.001 0.000 0.303 3 V C -0.537 175.709 176.094 0.254 0.000 1.042 3 V CA -1.019 61.401 62.300 0.200 0.000 0.872 3 V CB 1.607 33.475 31.823 0.075 0.000 0.998 3 V HN 0.694 nan 8.190 nan 0.000 0.423 4 R N 2.983 123.632 120.500 0.248 0.000 2.668 4 R HA 0.769 5.109 4.340 -0.001 0.000 0.279 4 R C -1.168 175.055 176.300 -0.127 0.000 0.976 4 R CA -0.869 55.194 56.100 -0.062 0.000 0.978 4 R CB 2.284 32.479 30.300 -0.174 0.000 1.133 4 R HN 0.565 nan 8.270 nan 0.000 0.484 5 L N 1.162 122.118 121.223 -0.445 0.000 2.431 5 L HA 0.586 4.925 4.340 -0.001 0.000 0.266 5 L C -1.686 174.915 176.870 -0.448 0.000 0.978 5 L CA -0.458 54.283 54.840 -0.165 0.000 0.822 5 L CB 1.778 43.818 42.059 -0.033 0.000 1.310 5 L HN 0.507 nan 8.230 nan 0.000 0.409 6 W N 3.159 124.501 121.300 0.070 0.000 2.962 6 W HA 0.572 5.231 4.660 -0.002 0.000 0.341 6 W C 0.482 177.007 176.519 0.010 0.000 1.155 6 W CA -0.313 57.042 57.345 0.018 0.000 1.165 6 W CB 2.356 31.800 29.460 -0.027 0.000 1.435 6 W HN 0.708 nan 8.180 nan 0.000 0.546 7 A N 0.857 123.819 122.820 0.236 0.000 1.929 7 A HA 0.024 4.343 4.320 -0.001 0.000 0.216 7 A C 0.851 178.487 177.584 0.087 0.000 1.176 7 A CA 2.029 54.144 52.037 0.130 0.000 0.628 7 A CB -0.480 18.581 19.000 0.101 0.000 0.816 7 A HN 0.479 nan 8.150 nan 0.000 0.444 8 T N -5.405 109.205 114.554 0.093 0.000 2.883 8 T HA 0.489 4.838 4.350 -0.001 0.000 0.296 8 T C 0.547 175.241 174.700 -0.010 0.000 1.117 8 T CA -0.287 61.831 62.100 0.029 0.000 1.006 8 T CB 1.737 70.617 68.868 0.020 0.000 1.191 8 T HN 0.210 nan 8.240 nan 0.000 0.508 9 R N 0.199 120.680 120.500 -0.031 0.000 2.096 9 R HA -0.176 4.163 4.340 -0.001 0.000 0.240 9 R C 2.269 178.498 176.300 -0.117 0.000 1.139 9 R CA 1.945 58.004 56.100 -0.069 0.000 0.952 9 R CB -0.360 29.921 30.300 -0.032 0.000 0.854 9 R HN 0.805 nan 8.270 nan 0.000 0.436 10 Q N 0.499 120.251 119.800 -0.080 0.000 2.084 10 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 10 Q C 1.754 177.668 176.000 -0.143 0.000 0.978 10 Q CA 1.970 57.718 55.803 -0.092 0.000 0.844 10 Q CB -0.183 28.524 28.738 -0.050 0.000 0.898 10 Q HN 0.441 nan 8.270 nan 0.000 0.426 11 A N 1.520 124.264 122.820 -0.127 0.000 1.898 11 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 11 A C 2.197 179.456 177.584 -0.542 0.000 1.181 11 A CA 1.685 53.622 52.037 -0.166 0.000 0.620 11 A CB -0.705 18.321 19.000 0.042 0.000 0.819 11 A HN 0.518 nan 8.150 nan 0.000 0.442 12 M N -0.081 119.135 119.600 -0.638 0.000 2.086 12 M HA -0.090 4.389 4.480 -0.001 0.000 0.261 12 M C 1.963 177.764 176.300 -0.831 0.000 1.067 12 M CA 1.722 56.349 55.300 -1.122 0.000 1.116 12 M CB -0.777 31.431 32.600 -0.653 0.000 1.348 12 M HN 0.430 nan 8.290 nan 0.000 0.407 13 L N -0.365 120.568 121.223 -0.484 0.000 2.131 13 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 13 L C 2.518 179.239 176.870 -0.248 0.000 1.092 13 L CA 1.137 55.784 54.840 -0.321 0.000 0.759 13 L CB -1.246 40.710 42.059 -0.173 0.000 0.903 13 L HN 0.449 nan 8.230 nan 0.000 0.435 14 G N -1.101 107.539 108.800 -0.267 0.000 2.443 14 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.219 14 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.219 14 G C 1.456 176.250 174.900 -0.177 0.000 1.131 14 G CA 0.211 45.206 45.100 -0.175 0.000 0.775 14 G HN 0.421 nan 8.290 nan 0.000 0.547 15 Q N -0.649 118.951 119.800 -0.334 0.000 2.246 15 Q HA 0.240 4.579 4.340 -0.001 0.000 0.222 15 Q C 2.207 178.062 176.000 -0.242 0.000 0.851 15 Q CA -0.198 55.462 55.803 -0.239 0.000 0.945 15 Q CB 0.784 29.412 28.738 -0.185 0.000 1.122 15 Q HN 0.298 nan 8.270 nan 0.000 0.508 16 V N 0.735 120.439 119.914 -0.351 0.000 2.490 16 V HA -0.288 3.831 4.120 -0.001 0.000 0.250 16 V C 1.587 177.589 176.094 -0.154 0.000 1.061 16 V CA 2.034 64.137 62.300 -0.328 0.000 1.064 16 V CB -0.268 31.281 31.823 -0.457 0.000 0.670 16 V HN 0.390 nan 8.190 nan 0.000 0.461 17 H N 0.399 119.403 119.070 -0.110 0.000 2.426 17 H HA -0.146 4.409 4.556 -0.001 0.000 0.298 17 H C 2.156 177.455 175.328 -0.049 0.000 1.107 17 H CA 2.114 58.129 56.048 -0.055 0.000 1.298 17 H CB 0.065 29.798 29.762 -0.048 0.000 1.377 17 H HN 0.563 nan 8.280 nan 0.000 0.519 18 E N -0.020 120.210 120.200 0.051 0.000 2.479 18 E HA 0.066 4.415 4.350 -0.001 0.000 0.193 18 E C -0.377 176.189 176.600 -0.056 0.000 1.049 18 E CA -0.107 56.295 56.400 0.004 0.000 0.870 18 E CB 0.778 30.479 29.700 0.002 0.000 0.944 18 E HN 0.081 nan 8.360 nan 0.000 0.492 19 V N 3.379 123.257 119.914 -0.061 0.000 2.461 19 V HA 0.163 4.282 4.120 -0.001 0.000 0.275 19 V C -2.143 173.901 176.094 -0.083 0.000 1.047 19 V CA -1.871 60.353 62.300 -0.127 0.000 0.955 19 V CB 0.782 32.597 31.823 -0.013 0.000 0.988 19 V HN -0.010 nan 8.190 nan 0.000 0.471 20 P HA 0.213 nan 4.420 nan 0.000 0.274 20 P C -0.177 177.275 177.300 0.254 0.000 1.231 20 P CA -0.578 62.567 63.100 0.074 0.000 0.790 20 P CB 0.493 32.277 31.700 0.140 0.000 0.951 21 E N 0.654 120.976 120.200 0.203 0.000 2.481 21 E HA 0.181 4.530 4.350 -0.001 0.000 0.263 21 E C 1.146 177.901 176.600 0.259 0.000 0.992 21 E CA 1.022 57.542 56.400 0.200 0.000 0.938 21 E CB -0.322 29.456 29.700 0.130 0.000 0.933 21 E HN 0.809 nan 8.360 nan 0.000 0.453 22 G N 1.908 110.831 108.800 0.205 0.000 2.199 22 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.254 22 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.254 22 G C -0.443 174.508 174.900 0.084 0.000 0.982 22 G CA -0.164 45.008 45.100 0.120 0.000 0.632 22 G HN 0.496 nan 8.290 nan 0.000 0.529 23 W N 1.046 122.389 121.300 0.073 0.000 2.316 23 W HA 0.698 5.358 4.660 0.000 0.000 0.321 23 W C 0.977 177.559 176.519 0.105 0.000 1.203 23 W CA -0.684 56.708 57.345 0.080 0.000 1.214 23 W CB 0.541 30.053 29.460 0.087 0.000 1.169 23 W HN 0.069 nan 8.180 nan 0.000 0.561 24 L N 4.360 125.750 121.223 0.277 0.000 2.399 24 L HA 0.522 4.861 4.340 -0.001 0.000 0.266 24 L C -0.134 176.936 176.870 0.333 0.000 1.114 24 L CA -0.791 54.201 54.840 0.253 0.000 0.804 24 L CB 0.520 42.673 42.059 0.156 0.000 1.146 24 L HN 0.250 nan 8.230 nan 0.000 0.451 25 I N 1.968 122.746 120.570 0.347 0.000 2.478 25 I HA 0.292 4.461 4.170 -0.001 0.000 0.287 25 I C -1.092 175.292 176.117 0.444 0.000 1.042 25 I CA -0.292 61.253 61.300 0.407 0.000 1.067 25 I CB 2.253 40.448 38.000 0.325 0.000 1.233 25 I HN 0.328 nan 8.210 nan 0.000 0.431 26 F N 7.527 127.629 119.950 0.254 0.000 2.458 26 F HA 0.688 5.214 4.527 -0.001 0.000 0.336 26 F C -0.915 175.029 175.800 0.240 0.000 1.114 26 F CA -0.669 57.446 58.000 0.193 0.000 0.987 26 F CB 1.444 40.503 39.000 0.099 0.000 1.130 26 F HN 0.031 nan 8.300 nan 0.000 0.458 27 V N 7.611 127.199 119.914 -0.543 0.000 2.378 27 V HA 0.419 4.538 4.120 -0.001 0.000 0.288 27 V C 0.720 176.378 176.094 -0.726 0.000 1.016 27 V CA 0.014 62.111 62.300 -0.339 0.000 0.840 27 V CB 0.701 32.476 31.823 -0.081 0.000 0.994 27 V HN 1.045 nan 8.190 nan 0.000 0.431 28 A N 3.458 126.068 122.820 -0.350 0.000 1.898 28 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 28 A C 2.027 179.555 177.584 -0.093 0.000 1.181 28 A CA 1.878 53.828 52.037 -0.146 0.000 0.620 28 A CB -0.231 18.867 19.000 0.163 0.000 0.819 28 A HN 0.929 nan 8.150 nan 0.000 0.442 29 E N -0.391 119.774 120.200 -0.058 0.000 2.058 29 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 29 E C 1.915 178.492 176.600 -0.038 0.000 0.997 29 E CA 1.794 58.181 56.400 -0.021 0.000 0.801 29 E CB -0.175 29.522 29.700 -0.006 0.000 0.746 29 E HN 0.584 nan 8.360 nan 0.000 0.450 30 Q N 0.219 119.973 119.800 -0.077 0.000 2.424 30 Q HA 0.097 4.437 4.340 -0.001 0.000 0.204 30 Q C -0.382 175.566 176.000 -0.085 0.000 0.933 30 Q CA 0.632 56.402 55.803 -0.056 0.000 0.929 30 Q CB 0.422 29.148 28.738 -0.021 0.000 1.037 30 Q HN 0.286 nan 8.270 nan 0.000 0.511 31 E N 0.430 120.527 120.200 -0.173 0.000 2.360 31 E HA -0.237 4.112 4.350 -0.001 0.000 0.238 31 E C -0.915 175.621 176.600 -0.108 0.000 1.186 31 E CA 0.438 56.772 56.400 -0.110 0.000 0.719 31 E CB -1.273 28.476 29.700 0.081 0.000 1.236 31 E HN 0.454 nan 8.360 nan 0.000 0.386 32 E N 0.116 120.138 120.200 -0.296 0.000 2.207 32 E HA 0.575 4.924 4.350 -0.001 0.000 0.270 32 E C -0.779 175.639 176.600 -0.304 0.000 0.927 32 E CA -0.944 55.291 56.400 -0.276 0.000 0.799 32 E CB 1.864 31.384 29.700 -0.301 0.000 1.172 32 E HN 0.054 nan 8.360 nan 0.000 0.404 33 L N 2.968 124.021 121.223 -0.284 0.000 2.365 33 L HA 0.501 4.840 4.340 -0.001 0.000 0.273 33 L C -1.837 174.856 176.870 -0.296 0.000 1.000 33 L CA -0.337 54.472 54.840 -0.051 0.000 0.819 33 L CB 0.814 42.956 42.059 0.138 0.000 1.284 33 L HN 0.491 nan 8.230 nan 0.000 0.418 34 Y N 2.871 123.270 120.300 0.165 0.000 2.605 34 Y HA 0.706 5.255 4.550 -0.001 0.000 0.343 34 Y C -0.705 175.301 175.900 0.176 0.000 1.036 34 Y CA -1.010 57.200 58.100 0.183 0.000 1.065 34 Y CB 2.116 40.710 38.460 0.223 0.000 1.288 34 Y HN 0.381 nan 8.280 nan 0.000 0.481 35 V N 2.276 122.406 119.914 0.361 0.000 2.555 35 V HA 0.606 4.725 4.120 -0.001 0.000 0.302 35 V C -0.782 175.486 176.094 0.290 0.000 1.038 35 V CA -0.868 61.594 62.300 0.270 0.000 0.887 35 V CB 1.482 33.413 31.823 0.179 0.000 0.991 35 V HN 0.752 nan 8.190 nan 0.000 0.434 36 R N 4.728 125.385 120.500 0.262 0.000 2.401 36 R HA 0.542 4.881 4.340 -0.001 0.000 0.299 36 R C -0.512 175.901 176.300 0.188 0.000 1.064 36 R CA 0.598 56.839 56.100 0.236 0.000 1.000 36 R CB 0.740 31.172 30.300 0.220 0.000 0.973 36 R HN 0.815 nan 8.270 nan 0.000 0.438 37 V N 1.022 121.031 119.914 0.157 0.000 3.164 37 V HA 0.501 4.621 4.120 -0.001 0.000 0.313 37 V C -0.395 175.743 176.094 0.073 0.000 1.188 37 V CA -1.176 61.187 62.300 0.104 0.000 1.058 37 V CB 1.510 33.382 31.823 0.081 0.000 1.110 37 V HN 0.798 nan 8.190 nan 0.000 0.453 38 Q N 1.515 121.346 119.800 0.051 0.000 2.247 38 Q HA 0.039 4.378 4.340 -0.001 0.000 0.288 38 Q C 0.576 176.584 176.000 0.013 0.000 1.079 38 Q CA 1.168 56.991 55.803 0.034 0.000 0.932 38 Q CB -0.283 28.471 28.738 0.027 0.000 1.133 38 Q HN 1.015 nan 8.270 nan 0.000 0.377 39 N N 2.090 120.793 118.700 0.005 0.000 2.725 39 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 39 N C -0.743 174.738 175.510 -0.048 0.000 1.103 39 N CA 1.473 54.510 53.050 -0.021 0.000 0.707 39 N CB -1.028 37.450 38.487 -0.016 0.000 1.043 39 N HN 0.924 nan 8.380 nan 0.000 0.553 40 G N -2.065 106.721 108.800 -0.022 0.000 2.360 40 G HA2 0.467 4.426 3.960 -0.001 0.000 0.276 40 G HA3 0.467 4.426 3.960 -0.001 0.000 0.276 40 G C -1.578 173.379 174.900 0.094 0.000 1.256 40 G CA -0.266 44.801 45.100 -0.054 0.000 0.890 40 G HN 0.715 nan 8.290 nan 0.000 0.486 41 F N -1.336 118.581 119.950 -0.055 0.000 2.631 41 F HA 0.903 5.429 4.527 -0.002 0.000 0.308 41 F C -0.663 175.174 175.800 0.062 0.000 1.097 41 F CA -1.482 56.515 58.000 -0.006 0.000 0.952 41 F CB 1.608 40.566 39.000 -0.069 0.000 1.307 41 F HN 0.508 nan 8.300 nan 0.000 0.450 42 R N 1.783 122.463 120.500 0.301 0.000 2.480 42 R HA 0.368 4.707 4.340 -0.001 0.000 0.306 42 R C -0.887 175.635 176.300 0.370 0.000 0.958 42 R CA -1.104 55.132 56.100 0.227 0.000 0.861 42 R CB 2.369 32.748 30.300 0.131 0.000 1.171 42 R HN 0.767 nan 8.270 nan 0.000 0.445 43 K N 2.427 123.036 120.400 0.348 0.000 2.401 43 K HA 0.118 4.437 4.320 -0.001 0.000 0.278 43 K C -0.454 176.173 176.600 0.046 0.000 1.018 43 K CA -0.209 56.176 56.287 0.164 0.000 0.981 43 K CB 0.791 33.342 32.500 0.085 0.000 0.933 43 K HN 0.260 nan 8.250 nan 0.000 0.477 44 V N 5.394 125.292 119.914 -0.026 0.000 2.498 44 V HA 0.044 4.163 4.120 -0.001 0.000 0.279 44 V C 0.114 176.190 176.094 -0.030 0.000 1.048 44 V CA -0.494 61.803 62.300 -0.005 0.000 0.967 44 V CB 1.281 33.111 31.823 0.011 0.000 0.988 44 V HN 0.802 nan 8.190 nan 0.000 0.473 45 Q N 5.134 124.930 119.800 -0.007 0.000 2.286 45 Q HA 0.405 4.744 4.340 -0.001 0.000 0.267 45 Q C -0.884 175.113 176.000 -0.005 0.000 1.028 45 Q CA 0.100 55.898 55.803 -0.008 0.000 0.901 45 Q CB 0.802 29.541 28.738 0.001 0.000 1.183 45 Q HN 0.555 nan 8.270 nan 0.000 0.392 46 L N 1.883 123.102 121.223 -0.007 0.000 2.330 46 L HA 0.439 4.778 4.340 -0.001 0.000 0.271 46 L C 0.368 177.241 176.870 0.006 0.000 1.013 46 L CA -0.811 54.032 54.840 0.004 0.000 0.816 46 L CB 1.653 43.721 42.059 0.014 0.000 1.287 46 L HN 0.574 nan 8.230 nan 0.000 0.435 47 E N 0.487 120.692 120.200 0.008 0.000 2.330 47 E HA 0.539 4.888 4.350 -0.001 0.000 0.256 47 E C -0.335 176.273 176.600 0.012 0.000 1.146 47 E CA -0.863 55.542 56.400 0.008 0.000 0.945 47 E CB 1.048 30.752 29.700 0.006 0.000 1.182 47 E HN 0.662 nan 8.360 nan 0.000 0.480 48 A N 0.966 123.792 122.820 0.010 0.000 2.466 48 A HA 0.030 4.349 4.320 -0.001 0.000 0.238 48 A C 0.326 177.919 177.584 0.014 0.000 1.074 48 A CA 0.062 52.106 52.037 0.013 0.000 0.774 48 A CB 0.135 19.141 19.000 0.010 0.000 1.015 48 A HN 0.605 nan 8.150 nan 0.000 0.498 49 R N 0.821 121.332 120.500 0.018 0.000 2.522 49 R HA 0.170 4.509 4.340 -0.001 0.000 0.284 49 R C -0.701 175.606 176.300 0.012 0.000 1.032 49 R CA 0.431 56.542 56.100 0.019 0.000 1.049 49 R CB 0.055 30.369 30.300 0.024 0.000 0.956 49 R HN 0.678 nan 8.270 nan 0.000 0.422 50 T N 7.541 122.100 114.554 0.008 0.000 2.771 50 T HA 0.297 4.646 4.350 -0.001 0.000 0.291 50 T C -2.108 172.594 174.700 0.004 0.000 0.954 50 T CA -1.177 60.925 62.100 0.004 0.000 1.045 50 T CB 1.373 70.240 68.868 -0.000 0.000 0.917 50 T HN 0.551 nan 8.240 nan 0.000 0.484 51 P HA 0.297 nan 4.420 nan 0.000 0.272 51 P C -0.285 177.016 177.300 0.000 0.000 1.240 51 P CA -0.656 62.446 63.100 0.004 0.000 0.791 51 P CB 0.485 32.187 31.700 0.004 0.000 0.978 52 L N 2.007 123.230 121.223 0.000 0.000 2.452 52 L HA 0.284 4.623 4.340 -0.001 0.000 0.267 52 L C -1.686 175.183 176.870 -0.002 0.000 1.188 52 L CA -1.778 53.060 54.840 -0.003 0.000 0.821 52 L CB -0.617 41.440 42.059 -0.003 0.000 1.102 52 L HN 0.311 nan 8.230 nan 0.000 0.470 53 P HA 0.198 nan 4.420 nan 0.000 0.269 53 P C -0.494 176.805 177.300 -0.002 0.000 1.209 53 P CA -0.296 62.802 63.100 -0.003 0.000 0.776 53 P CB 0.510 32.207 31.700 -0.005 0.000 0.876 54 R N 0.000 120.499 120.500 -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 56.099 56.100 -0.001 0.000 0.000 54 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 54 R HN 0.000 nan 8.270 nan 0.000 0.000