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 3cz3_1_B DATA FIRST_RESID 3 DATA SEQUENCE SIEIPLHEII RKLERMNQKK QAQRKRHKLN RKERGHKSPS EQRRSELWHA DATA SEQUENCE RQVELS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.602 174.600 0.003 0.000 1.055 3 S CA 0.000 58.201 58.200 0.002 0.000 1.107 3 S CB 0.000 63.201 63.200 0.002 0.000 0.593 4 I N 2.595 123.167 120.570 0.003 0.000 2.395 4 I HA 0.358 4.537 4.170 0.014 0.000 0.289 4 I C 0.442 176.563 176.117 0.006 0.000 1.023 4 I CA -0.328 60.975 61.300 0.004 0.000 1.350 4 I CB 0.669 38.672 38.000 0.005 0.000 1.409 4 I HN 0.165 nan 8.210 nan 0.000 0.507 5 E N 7.021 127.225 120.200 0.006 0.000 2.220 5 E HA 0.227 4.586 4.350 0.014 0.000 0.272 5 E C -0.650 175.957 176.600 0.012 0.000 1.099 5 E CA 0.007 56.412 56.400 0.008 0.000 0.907 5 E CB 0.573 30.278 29.700 0.008 0.000 1.022 5 E HN 0.451 nan 8.360 nan 0.000 0.428 6 I N 4.796 125.373 120.570 0.013 0.000 2.388 6 I HA 0.263 4.442 4.170 0.014 0.000 0.281 6 I C -2.198 173.933 176.117 0.023 0.000 1.046 6 I CA -2.340 58.969 61.300 0.016 0.000 1.187 6 I CB 0.497 38.504 38.000 0.011 0.000 1.351 6 I HN 0.135 nan 8.210 nan 0.000 0.472 7 P HA 0.120 nan 4.420 nan 0.000 0.266 7 P C 1.055 178.388 177.300 0.056 0.000 1.195 7 P CA -0.238 62.892 63.100 0.050 0.000 0.768 7 P CB 1.087 32.830 31.700 0.072 0.000 0.838 8 L N 1.285 122.541 121.223 0.055 0.000 2.012 8 L HA -0.252 4.097 4.340 0.014 0.000 0.210 8 L C 2.425 179.327 176.870 0.053 0.000 1.073 8 L CA 1.618 56.484 54.840 0.044 0.000 0.748 8 L CB -0.843 41.240 42.059 0.040 0.000 0.891 8 L HN 0.672 nan 8.230 nan 0.000 0.431 9 H N 0.245 119.314 119.070 -0.001 0.000 2.357 9 H HA -0.223 4.342 4.556 0.015 0.000 0.296 9 H C 2.024 177.351 175.328 -0.001 0.000 1.108 9 H CA 1.765 57.813 56.048 -0.001 0.000 1.273 9 H CB 0.318 30.079 29.762 -0.001 0.000 1.367 9 H HN 0.302 nan 8.280 nan 0.000 0.498 10 E N 0.323 120.571 120.200 0.079 0.000 2.208 10 E HA -0.076 4.283 4.350 0.014 0.000 0.193 10 E C 2.493 179.080 176.600 -0.022 0.000 0.988 10 E CA 0.292 56.710 56.400 0.029 0.000 0.828 10 E CB 0.126 29.860 29.700 0.057 0.000 0.763 10 E HN 0.576 nan 8.360 nan 0.000 0.478 11 I N 0.325 120.881 120.570 -0.022 0.000 2.277 11 I HA -0.159 4.020 4.170 0.014 0.000 0.243 11 I C 2.486 178.571 176.117 -0.054 0.000 1.094 11 I CA 0.566 61.850 61.300 -0.028 0.000 1.393 11 I CB -0.939 37.053 38.000 -0.014 0.000 1.078 11 I HN 0.045 nan 8.210 nan 0.000 0.417 12 I N 0.990 121.511 120.570 -0.081 0.000 2.091 12 I HA -0.398 3.781 4.170 0.014 0.000 0.240 12 I C 2.883 178.928 176.117 -0.120 0.000 1.046 12 I CA 1.724 62.960 61.300 -0.107 0.000 1.306 12 I CB -0.482 37.418 38.000 -0.166 0.000 1.018 12 I HN 0.186 nan 8.210 nan 0.000 0.404 13 R N 1.252 121.647 120.500 -0.174 0.000 2.122 13 R HA -0.278 4.071 4.340 0.014 0.000 0.236 13 R C 2.259 178.514 176.300 -0.075 0.000 1.129 13 R CA 2.311 58.326 56.100 -0.141 0.000 0.925 13 R CB -0.501 29.716 30.300 -0.137 0.000 0.850 13 R HN 0.234 nan 8.270 nan 0.000 0.431 14 K N -0.116 120.251 120.400 -0.055 0.000 2.173 14 K HA -0.182 4.147 4.320 0.014 0.000 0.207 14 K C 1.795 178.376 176.600 -0.032 0.000 1.046 14 K CA 1.769 58.036 56.287 -0.034 0.000 0.929 14 K CB -0.129 32.357 32.500 -0.024 0.000 0.720 14 K HN 0.244 nan 8.250 nan 0.000 0.453 15 L N 0.033 121.233 121.223 -0.038 0.000 2.102 15 L HA -0.063 4.286 4.340 0.014 0.000 0.202 15 L C 2.227 179.079 176.870 -0.031 0.000 1.076 15 L CA 0.985 55.807 54.840 -0.031 0.000 0.761 15 L CB -0.516 41.525 42.059 -0.030 0.000 0.921 15 L HN 0.226 nan 8.230 nan 0.000 0.444 16 E N 0.482 120.658 120.200 -0.040 0.000 2.113 16 E HA -0.321 4.038 4.350 0.014 0.000 0.210 16 E C 2.258 178.842 176.600 -0.026 0.000 1.040 16 E CA 1.823 58.202 56.400 -0.036 0.000 0.847 16 E CB -0.178 29.494 29.700 -0.047 0.000 0.755 16 E HN 0.344 nan 8.360 nan 0.000 0.459 17 R N 0.061 120.545 120.500 -0.027 0.000 2.097 17 R HA -0.152 4.197 4.340 0.014 0.000 0.236 17 R C 2.540 178.830 176.300 -0.016 0.000 1.135 17 R CA 1.998 58.086 56.100 -0.019 0.000 0.934 17 R CB -0.311 29.978 30.300 -0.019 0.000 0.846 17 R HN 0.242 nan 8.270 nan 0.000 0.431 18 M N 0.456 120.045 119.600 -0.017 0.000 2.260 18 M HA -0.197 4.292 4.480 0.014 0.000 0.261 18 M C 1.775 178.067 176.300 -0.013 0.000 1.066 18 M CA 1.313 56.604 55.300 -0.015 0.000 1.082 18 M CB -0.743 31.848 32.600 -0.015 0.000 1.388 18 M HN 0.196 nan 8.290 nan 0.000 0.419 19 N N 0.768 119.460 118.700 -0.014 0.000 2.124 19 N HA -0.106 4.642 4.740 0.014 0.000 0.188 19 N C 1.581 177.085 175.510 -0.009 0.000 1.045 19 N CA 1.485 54.528 53.050 -0.012 0.000 0.846 19 N CB -0.282 38.197 38.487 -0.013 0.000 1.020 19 N HN 0.322 nan 8.380 nan 0.000 0.432 20 Q N 0.212 120.006 119.800 -0.010 0.000 2.197 20 Q HA -0.115 4.233 4.340 0.014 0.000 0.207 20 Q C 1.881 177.877 176.000 -0.006 0.000 0.984 20 Q CA 1.235 57.034 55.803 -0.008 0.000 0.869 20 Q CB 0.056 28.789 28.738 -0.008 0.000 0.906 20 Q HN 0.248 nan 8.270 nan 0.000 0.426 21 K N 0.914 121.309 120.400 -0.008 0.000 1.973 21 K HA -0.150 4.179 4.320 0.014 0.000 0.212 21 K C 1.965 178.561 176.600 -0.006 0.000 1.047 21 K CA 1.211 57.494 56.287 -0.008 0.000 0.937 21 K CB -0.277 32.217 32.500 -0.010 0.000 0.721 21 K HN 0.093 nan 8.250 nan 0.000 0.440 22 K N 1.153 121.548 120.400 -0.007 0.000 2.152 22 K HA -0.189 4.140 4.320 0.014 0.000 0.206 22 K C 2.227 178.828 176.600 0.001 0.000 1.048 22 K CA 1.355 57.639 56.287 -0.006 0.000 0.933 22 K CB 0.071 32.567 32.500 -0.007 0.000 0.721 22 K HN 0.200 nan 8.250 nan 0.000 0.447 23 Q N -0.568 119.232 119.800 0.000 0.000 2.020 23 Q HA -0.149 4.199 4.340 0.014 0.000 0.202 23 Q C 2.046 178.050 176.000 0.007 0.000 0.982 23 Q CA 1.624 57.429 55.803 0.003 0.000 0.838 23 Q CB -0.146 28.591 28.738 -0.001 0.000 0.899 23 Q HN 0.380 nan 8.270 nan 0.000 0.423 24 A N 0.645 123.468 122.820 0.004 0.000 2.070 24 A HA -0.224 4.105 4.320 0.014 0.000 0.220 24 A C 1.838 179.430 177.584 0.013 0.000 1.159 24 A CA 1.254 53.295 52.037 0.006 0.000 0.656 24 A CB -0.310 18.692 19.000 0.002 0.000 0.800 24 A HN 0.377 nan 8.150 nan 0.000 0.453 25 Q N -0.885 118.923 119.800 0.013 0.000 2.123 25 Q HA -0.069 4.279 4.340 0.014 0.000 0.199 25 Q C 2.310 178.344 176.000 0.056 0.000 0.966 25 Q CA 0.971 56.785 55.803 0.018 0.000 0.845 25 Q CB -0.083 28.653 28.738 -0.003 0.000 0.907 25 Q HN 0.626 nan 8.270 nan 0.000 0.439 26 R N 0.812 121.345 120.500 0.054 0.000 2.057 26 R HA -0.063 4.286 4.340 0.014 0.000 0.229 26 R C 2.299 178.635 176.300 0.059 0.000 1.136 26 R CA 0.869 57.016 56.100 0.078 0.000 0.952 26 R CB -0.230 30.098 30.300 0.047 0.000 0.848 26 R HN 0.096 nan 8.270 nan 0.000 0.430 27 K N 1.015 121.433 120.400 0.031 0.000 2.071 27 K HA -0.251 4.077 4.320 0.014 0.000 0.217 27 K C 2.148 178.763 176.600 0.025 0.000 1.054 27 K CA 1.782 58.079 56.287 0.017 0.000 0.937 27 K CB -0.056 32.450 32.500 0.010 0.000 0.719 27 K HN 0.109 nan 8.250 nan 0.000 0.454 28 R N -1.053 119.471 120.500 0.041 0.000 2.066 28 R HA -0.138 4.210 4.340 0.014 0.000 0.232 28 R C 2.515 178.871 176.300 0.092 0.000 1.131 28 R CA 1.566 57.696 56.100 0.050 0.000 0.955 28 R CB -0.491 29.834 30.300 0.043 0.000 0.851 28 R HN 0.390 nan 8.270 nan 0.000 0.432 29 H N 1.287 120.352 119.070 -0.008 0.000 2.353 29 H HA -0.093 4.470 4.556 0.012 0.000 0.300 29 H C 1.926 177.252 175.328 -0.004 0.000 1.090 29 H CA 1.846 57.889 56.048 -0.008 0.000 1.327 29 H CB 0.026 29.782 29.762 -0.009 0.000 1.383 29 H HN -0.004 nan 8.280 nan 0.000 0.508 30 K N -0.458 119.915 120.400 -0.045 0.000 2.032 30 K HA -0.161 4.168 4.320 0.014 0.000 0.209 30 K C 2.259 178.813 176.600 -0.077 0.000 1.048 30 K CA 1.542 57.769 56.287 -0.100 0.000 0.927 30 K CB -0.335 32.137 32.500 -0.047 0.000 0.712 30 K HN 0.273 nan 8.250 nan 0.000 0.441 31 L N 1.709 122.913 121.223 -0.033 0.000 2.017 31 L HA -0.214 4.135 4.340 0.014 0.000 0.208 31 L C 1.570 178.429 176.870 -0.018 0.000 1.073 31 L CA 1.821 56.649 54.840 -0.020 0.000 0.745 31 L CB -0.608 41.449 42.059 -0.003 0.000 0.894 31 L HN 0.223 nan 8.230 nan 0.000 0.432 32 N N 0.024 118.721 118.700 -0.006 0.000 2.094 32 N HA -0.198 4.551 4.740 0.014 0.000 0.191 32 N C 1.824 177.322 175.510 -0.020 0.000 1.023 32 N CA 1.692 54.746 53.050 0.007 0.000 0.857 32 N CB -0.308 38.219 38.487 0.067 0.000 1.013 32 N HN 0.424 nan 8.380 nan 0.000 0.426 33 R N 0.546 121.000 120.500 -0.077 0.000 2.090 33 R HA -0.022 4.327 4.340 0.014 0.000 0.228 33 R C 2.081 178.375 176.300 -0.010 0.000 1.110 33 R CA 0.942 57.006 56.100 -0.060 0.000 0.973 33 R CB -0.173 30.047 30.300 -0.133 0.000 0.869 33 R HN 0.313 nan 8.270 nan 0.000 0.440 34 K N 1.923 122.306 120.400 -0.027 0.000 2.026 34 K HA -0.169 4.159 4.320 0.014 0.000 0.208 34 K C 1.665 178.263 176.600 -0.003 0.000 1.048 34 K CA 1.636 57.913 56.287 -0.016 0.000 0.929 34 K CB 0.064 32.548 32.500 -0.025 0.000 0.713 34 K HN 0.134 nan 8.250 nan 0.000 0.439 35 E N -0.132 120.067 120.200 -0.002 0.000 2.268 35 E HA -0.129 4.230 4.350 0.014 0.000 0.195 35 E C 2.006 178.613 176.600 0.012 0.000 0.995 35 E CA 0.749 57.152 56.400 0.005 0.000 0.836 35 E CB 0.120 29.823 29.700 0.004 0.000 0.763 35 E HN 0.286 nan 8.360 nan 0.000 0.491 36 R N -0.798 119.714 120.500 0.020 0.000 2.254 36 R HA 0.046 4.395 4.340 0.014 0.000 0.195 36 R C 1.103 177.432 176.300 0.049 0.000 0.957 36 R CA 0.563 56.684 56.100 0.035 0.000 1.024 36 R CB 0.549 30.874 30.300 0.041 0.000 0.952 36 R HN 0.217 nan 8.270 nan 0.000 0.484 37 G N 1.217 110.040 108.800 0.040 0.000 2.147 37 G HA2 -0.316 3.652 3.960 0.014 0.000 0.244 37 G HA3 -0.316 3.652 3.960 0.014 0.000 0.244 37 G C -0.320 174.603 174.900 0.039 0.000 1.005 37 G CA 0.506 45.623 45.100 0.028 0.000 0.713 37 G HN 0.525 nan 8.290 nan 0.000 0.515 38 H N 0.523 119.578 119.070 -0.026 0.000 2.487 38 H HA 0.719 5.276 4.556 0.003 0.000 0.333 38 H C 0.293 175.599 175.328 -0.037 0.000 1.114 38 H CA 0.065 56.097 56.048 -0.027 0.000 1.310 38 H CB 0.715 30.461 29.762 -0.027 0.000 1.462 38 H HN 0.227 nan 8.280 nan 0.000 0.516 39 K N 2.211 122.314 120.400 -0.494 0.000 2.469 39 K HA 0.270 4.598 4.320 0.014 0.000 0.254 39 K C -0.899 175.507 176.600 -0.323 0.000 0.939 39 K CA -1.033 55.097 56.287 -0.263 0.000 0.812 39 K CB 2.070 34.477 32.500 -0.156 0.000 1.301 39 K HN 0.739 nan 8.250 nan 0.000 0.433 40 S N 1.522 117.172 115.700 -0.083 0.000 2.580 40 S HA 0.216 4.694 4.470 0.014 0.000 0.274 40 S C -1.700 172.875 174.600 -0.043 0.000 1.329 40 S CA -0.994 57.194 58.200 -0.019 0.000 1.036 40 S CB 0.872 64.094 63.200 0.037 0.000 0.919 40 S HN 0.331 nan 8.310 nan 0.000 0.515 41 P HA -0.283 nan 4.420 nan 0.000 0.222 41 P C 1.877 179.168 177.300 -0.013 0.000 1.159 41 P CA 2.504 65.593 63.100 -0.019 0.000 0.920 41 P CB -0.493 31.207 31.700 -0.000 0.000 0.793 42 S N -0.451 115.246 115.700 -0.006 0.000 2.356 42 S HA -0.221 4.258 4.470 0.014 0.000 0.223 42 S C 1.912 176.505 174.600 -0.012 0.000 1.032 42 S CA 1.360 59.558 58.200 -0.004 0.000 1.005 42 S CB -1.410 61.790 63.200 -0.000 0.000 0.867 42 S HN 0.242 nan 8.310 nan 0.000 0.449 43 E N 1.351 121.538 120.200 -0.022 0.000 2.130 43 E HA -0.212 4.146 4.350 0.014 0.000 0.196 43 E C 2.550 179.132 176.600 -0.031 0.000 0.998 43 E CA 1.611 57.990 56.400 -0.034 0.000 0.806 43 E CB -0.246 29.427 29.700 -0.044 0.000 0.738 43 E HN 0.696 nan 8.360 nan 0.000 0.459 44 Q N 0.195 119.978 119.800 -0.028 0.000 2.016 44 Q HA -0.138 4.211 4.340 0.014 0.000 0.200 44 Q C 2.265 178.274 176.000 0.016 0.000 0.978 44 Q CA 1.075 56.872 55.803 -0.010 0.000 0.833 44 Q CB -0.213 28.513 28.738 -0.020 0.000 0.895 44 Q HN 0.230 nan 8.270 nan 0.000 0.427 45 R N 0.496 121.003 120.500 0.011 0.000 2.105 45 R HA -0.118 4.231 4.340 0.014 0.000 0.239 45 R C 2.369 178.689 176.300 0.033 0.000 1.135 45 R CA 1.195 57.309 56.100 0.023 0.000 0.967 45 R CB -0.172 30.137 30.300 0.015 0.000 0.861 45 R HN 0.164 nan 8.270 nan 0.000 0.442 46 R N -0.160 120.351 120.500 0.018 0.000 2.070 46 R HA -0.101 4.248 4.340 0.014 0.000 0.233 46 R C 2.555 178.879 176.300 0.040 0.000 1.137 46 R CA 1.686 57.798 56.100 0.020 0.000 0.945 46 R CB -0.462 29.827 30.300 -0.019 0.000 0.845 46 R HN 0.095 nan 8.270 nan 0.000 0.430 47 S N 0.646 116.354 115.700 0.013 0.000 2.378 47 S HA -0.240 4.238 4.470 0.014 0.000 0.221 47 S C 1.687 176.361 174.600 0.123 0.000 1.037 47 S CA 1.840 60.051 58.200 0.018 0.000 1.069 47 S CB -0.209 63.026 63.200 0.058 0.000 1.006 47 S HN 0.324 nan 8.310 nan 0.000 0.423 48 E N 0.707 121.021 120.200 0.190 0.000 2.086 48 E HA -0.251 4.108 4.350 0.014 0.000 0.205 48 E C 2.202 178.920 176.600 0.196 0.000 1.027 48 E CA 1.760 58.306 56.400 0.244 0.000 0.830 48 E CB -0.494 29.284 29.700 0.130 0.000 0.751 48 E HN 0.632 nan 8.360 nan 0.000 0.456 49 L N -0.087 121.209 121.223 0.121 0.000 2.042 49 L HA -0.178 4.171 4.340 0.014 0.000 0.210 49 L C 2.309 179.231 176.870 0.087 0.000 1.076 49 L CA 1.661 56.553 54.840 0.087 0.000 0.749 49 L CB -0.328 41.771 42.059 0.068 0.000 0.893 49 L HN 0.276 nan 8.230 nan 0.000 0.432 50 W N 0.704 121.932 121.300 -0.118 0.000 2.318 50 W HA -0.251 4.417 4.660 0.014 0.000 0.313 50 W C 2.614 179.034 176.519 -0.165 0.000 1.221 50 W CA 2.384 59.619 57.345 -0.183 0.000 1.266 50 W CB -0.393 28.892 29.460 -0.292 0.000 1.150 50 W HN 0.303 nan 8.180 nan 0.000 0.496 51 H N -0.088 119.018 119.070 0.060 0.000 2.267 51 H HA -0.149 4.415 4.556 0.013 0.000 0.297 51 H C 2.337 177.559 175.328 -0.178 0.000 1.080 51 H CA 2.043 58.005 56.048 -0.143 0.000 1.278 51 H CB -1.434 28.354 29.762 0.043 0.000 1.365 51 H HN 0.271 nan 8.280 nan 0.000 0.489 52 A N 1.800 124.659 122.820 0.064 0.000 1.909 52 A HA -0.326 4.003 4.320 0.014 0.000 0.221 52 A C 2.565 180.109 177.584 -0.067 0.000 1.223 52 A CA 2.492 54.531 52.037 0.004 0.000 0.658 52 A CB -0.752 18.262 19.000 0.023 0.000 0.831 52 A HN 0.395 nan 8.150 nan 0.000 0.462 53 R N -0.631 119.800 120.500 -0.116 0.000 2.070 53 R HA -0.197 4.152 4.340 0.014 0.000 0.232 53 R C 2.684 178.864 176.300 -0.199 0.000 1.138 53 R CA 1.972 57.985 56.100 -0.145 0.000 0.936 53 R CB -0.421 29.786 30.300 -0.155 0.000 0.839 53 R HN 0.926 nan 8.270 nan 0.000 0.429 54 Q N -0.064 119.528 119.800 -0.346 0.000 2.172 54 Q HA -0.031 4.318 4.340 0.014 0.000 0.200 54 Q C 1.868 177.730 176.000 -0.231 0.000 0.964 54 Q CA 1.214 56.800 55.803 -0.361 0.000 0.855 54 Q CB -0.220 28.123 28.738 -0.658 0.000 0.918 54 Q HN 0.058 nan 8.270 nan 0.000 0.444 55 V N 2.169 121.970 119.914 -0.188 0.000 2.307 55 V HA -0.247 3.882 4.120 0.014 0.000 0.245 55 V C 2.351 178.397 176.094 -0.081 0.000 1.045 55 V CA 2.125 64.361 62.300 -0.106 0.000 1.024 55 V CB -0.651 31.133 31.823 -0.065 0.000 0.651 55 V HN 0.609 nan 8.190 nan 0.000 0.449 56 E N -0.091 120.061 120.200 -0.080 0.000 2.501 56 E HA -0.193 4.166 4.350 0.014 0.000 0.203 56 E C 1.887 178.450 176.600 -0.061 0.000 1.072 56 E CA 0.825 57.188 56.400 -0.060 0.000 0.885 56 E CB -0.051 29.617 29.700 -0.054 0.000 0.813 56 E HN 0.615 nan 8.360 nan 0.000 0.556 57 L N 0.514 121.690 121.223 -0.078 0.000 2.168 57 L HA 0.009 4.357 4.340 0.014 0.000 0.203 57 L C 1.626 178.465 176.870 -0.051 0.000 1.078 57 L CA 0.356 55.156 54.840 -0.068 0.000 0.780 57 L CB -0.289 41.717 42.059 -0.087 0.000 0.939 57 L HN 0.047 nan 8.230 nan 0.000 0.451 58 S N 0.000 115.670 115.700 -0.051 0.000 0.000 58 S HA 0.000 4.479 4.470 0.014 0.000 0.000 58 S CA 0.000 58.178 58.200 -0.037 0.000 0.000 58 S CB 0.000 63.179 63.200 -0.036 0.000 0.000 58 S HN 0.000 nan 8.310 nan 0.000 0.000