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 3hdd_1_A DATA FIRST_RESID 5 DATA SEQUENCE RTAFSSEQLA RLKREFNENR YLTERRRQQL SSELGLNEAQ IKIWFQNKRA DATA SEQUENCE KIKKS 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.235 176.300 -0.109 0.000 0.893 5 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 5 R CB 0.000 30.270 30.300 -0.049 0.000 0.687 6 T N 1.355 115.804 114.554 -0.175 0.000 2.882 6 T HA 0.777 5.127 4.350 -0.000 0.000 0.287 6 T C 0.159 174.592 174.700 -0.444 0.000 0.992 6 T CA -0.410 61.523 62.100 -0.279 0.000 1.076 6 T CB 1.803 70.480 68.868 -0.319 0.000 0.961 6 T HN 0.621 nan 8.240 nan 0.000 0.490 7 A N 2.820 125.424 122.820 -0.361 0.000 2.303 7 A HA 0.690 5.010 4.320 -0.000 0.000 0.320 7 A C -0.452 176.952 177.584 -0.301 0.000 1.192 7 A CA -0.932 50.918 52.037 -0.312 0.000 0.821 7 A CB 0.173 19.099 19.000 -0.122 0.000 1.188 7 A HN 0.726 nan 8.150 nan 0.000 0.492 8 F N 1.815 121.775 119.950 0.015 0.000 2.418 8 F HA 0.377 4.903 4.527 -0.000 0.000 0.341 8 F C 1.558 177.346 175.800 -0.019 0.000 1.120 8 F CA 0.287 58.278 58.000 -0.016 0.000 1.232 8 F CB 0.912 39.883 39.000 -0.048 0.000 1.175 8 F HN 0.637 nan 8.300 nan 0.000 0.569 9 S N 0.456 116.253 115.700 0.161 0.000 2.614 9 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 9 S C 1.114 175.749 174.600 0.058 0.000 1.303 9 S CA -0.360 57.886 58.200 0.077 0.000 1.000 9 S CB 1.120 64.348 63.200 0.047 0.000 0.935 9 S HN 0.588 nan 8.310 nan 0.000 0.551 10 S N 1.191 116.911 115.700 0.033 0.000 2.374 10 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 10 S C 1.929 176.527 174.600 -0.003 0.000 1.037 10 S CA 1.788 59.999 58.200 0.018 0.000 1.024 10 S CB -0.682 62.526 63.200 0.013 0.000 0.861 10 S HN 0.949 nan 8.310 nan 0.000 0.456 11 E N 0.957 121.153 120.200 -0.007 0.000 2.274 11 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 11 E C 1.894 178.461 176.600 -0.055 0.000 0.996 11 E CA 0.704 57.089 56.400 -0.025 0.000 0.840 11 E CB -0.251 29.439 29.700 -0.017 0.000 0.772 11 E HN 0.539 nan 8.360 nan 0.000 0.491 12 Q N 0.820 120.589 119.800 -0.053 0.000 2.020 12 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 12 Q C 2.386 178.233 176.000 -0.255 0.000 0.974 12 Q CA 1.242 56.972 55.803 -0.123 0.000 0.829 12 Q CB -0.070 28.640 28.738 -0.047 0.000 0.894 12 Q HN 0.328 nan 8.270 nan 0.000 0.433 13 L N 0.367 121.472 121.223 -0.198 0.000 2.187 13 L HA -0.192 4.147 4.340 -0.000 0.000 0.213 13 L C 2.418 179.165 176.870 -0.205 0.000 1.100 13 L CA 0.816 55.500 54.840 -0.259 0.000 0.765 13 L CB -0.527 41.505 42.059 -0.045 0.000 0.904 13 L HN 0.231 nan 8.230 nan 0.000 0.437 14 A N 0.203 122.949 122.820 -0.124 0.000 1.873 14 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 14 A C 2.370 179.892 177.584 -0.104 0.000 1.186 14 A CA 1.629 53.617 52.037 -0.081 0.000 0.616 14 A CB -0.398 18.574 19.000 -0.046 0.000 0.823 14 A HN 0.281 nan 8.150 nan 0.000 0.442 15 R N 0.074 120.493 120.500 -0.135 0.000 2.115 15 R HA 0.081 4.421 4.340 -0.000 0.000 0.226 15 R C 1.807 178.003 176.300 -0.174 0.000 1.100 15 R CA 1.317 57.344 56.100 -0.121 0.000 0.980 15 R CB -0.842 29.393 30.300 -0.109 0.000 0.875 15 R HN 0.512 nan 8.270 nan 0.000 0.445 16 L N 0.188 121.189 121.223 -0.371 0.000 2.027 16 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 16 L C 2.276 178.905 176.870 -0.403 0.000 1.074 16 L CA 1.727 56.181 54.840 -0.644 0.000 0.745 16 L CB -0.372 40.757 42.059 -1.549 0.000 0.898 16 L HN 0.180 nan 8.230 nan 0.000 0.433 17 K N -0.340 119.926 120.400 -0.223 0.000 2.057 17 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 17 K C 2.251 178.908 176.600 0.095 0.000 1.049 17 K CA 1.265 57.585 56.287 0.054 0.000 0.931 17 K CB -0.197 32.333 32.500 0.051 0.000 0.714 17 K HN 0.175 nan 8.250 nan 0.000 0.440 18 R N 1.179 121.697 120.500 0.029 0.000 2.075 18 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 18 R C 1.932 178.278 176.300 0.075 0.000 1.126 18 R CA 1.293 57.420 56.100 0.045 0.000 0.963 18 R CB 0.106 30.415 30.300 0.015 0.000 0.858 18 R HN 0.108 nan 8.270 nan 0.000 0.435 19 E N 0.066 120.318 120.200 0.088 0.000 2.077 19 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 19 E C 1.676 178.419 176.600 0.238 0.000 0.989 19 E CA 1.084 57.583 56.400 0.165 0.000 0.800 19 E CB -0.351 29.485 29.700 0.227 0.000 0.746 19 E HN 0.324 nan 8.360 nan 0.000 0.452 20 F N 2.168 122.142 119.950 0.040 0.000 2.216 20 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 20 F C 1.827 177.626 175.800 -0.002 0.000 1.085 20 F CA 1.279 59.247 58.000 -0.054 0.000 1.326 20 F CB -0.137 38.739 39.000 -0.208 0.000 1.027 20 F HN 0.015 nan 8.300 nan 0.000 0.497 21 N N -0.174 118.585 118.700 0.098 0.000 2.244 21 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 21 N C 1.477 176.966 175.510 -0.035 0.000 1.016 21 N CA 1.236 54.295 53.050 0.015 0.000 0.866 21 N CB -0.107 38.417 38.487 0.060 0.000 0.980 21 N HN 0.476 nan 8.380 nan 0.000 0.430 22 E N -0.079 120.121 120.200 -0.000 0.000 2.230 22 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 22 E C -0.003 176.588 176.600 -0.014 0.000 0.987 22 E CA 0.407 56.808 56.400 0.000 0.000 0.841 22 E CB 0.313 30.028 29.700 0.025 0.000 0.783 22 E HN 0.107 nan 8.360 nan 0.000 0.481 23 N N -0.287 118.399 118.700 -0.022 0.000 2.752 23 N HA 0.031 4.771 4.740 -0.000 0.000 0.268 23 N C -0.242 175.231 175.510 -0.062 0.000 1.190 23 N CA -0.147 52.891 53.050 -0.020 0.000 0.897 23 N CB 0.864 39.384 38.487 0.055 0.000 1.515 23 N HN -0.019 nan 8.380 nan 0.000 0.567 24 R N 1.189 121.488 120.500 -0.334 0.000 2.339 24 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 24 R C -0.419 175.684 176.300 -0.329 0.000 1.018 24 R CA 0.734 56.436 56.100 -0.664 0.000 1.036 24 R CB -0.211 29.480 30.300 -1.014 0.000 0.899 24 R HN 0.298 nan 8.270 nan 0.000 0.473 25 Y N 0.825 121.195 120.300 0.117 0.000 2.391 25 Y HA 0.408 4.958 4.550 -0.000 0.000 0.341 25 Y C -0.043 175.857 175.900 0.000 0.000 0.965 25 Y CA -1.186 56.971 58.100 0.095 0.000 1.067 25 Y CB 1.788 40.270 38.460 0.036 0.000 1.199 25 Y HN -0.154 nan 8.280 nan 0.000 0.450 26 L N 3.088 124.326 121.223 0.025 0.000 2.379 26 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 26 L C 0.358 177.207 176.870 -0.034 0.000 1.084 26 L CA -0.623 54.134 54.840 -0.138 0.000 0.802 26 L CB 1.433 43.269 42.059 -0.373 0.000 1.175 26 L HN 0.721 nan 8.230 nan 0.000 0.448 27 T N -2.917 111.610 114.554 -0.045 0.000 2.918 27 T HA 0.197 4.547 4.350 -0.000 0.000 0.286 27 T C 0.704 175.380 174.700 -0.040 0.000 1.026 27 T CA -0.790 61.295 62.100 -0.025 0.000 1.031 27 T CB 1.890 70.749 68.868 -0.014 0.000 1.046 27 T HN 0.724 nan 8.240 nan 0.000 0.479 28 E N 0.813 120.997 120.200 -0.027 0.000 2.114 28 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 28 E C 2.133 178.717 176.600 -0.028 0.000 1.008 28 E CA 1.353 57.737 56.400 -0.026 0.000 0.810 28 E CB -0.006 29.684 29.700 -0.016 0.000 0.739 28 E HN 0.705 nan 8.360 nan 0.000 0.456 29 R N 0.169 120.655 120.500 -0.023 0.000 2.066 29 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 29 R C 2.541 178.825 176.300 -0.026 0.000 1.131 29 R CA 1.650 57.738 56.100 -0.020 0.000 0.955 29 R CB -0.184 30.108 30.300 -0.014 0.000 0.851 29 R HN -0.031 nan 8.270 nan 0.000 0.432 30 R N 0.837 121.317 120.500 -0.033 0.000 2.091 30 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 30 R C 2.292 178.556 176.300 -0.059 0.000 1.136 30 R CA 1.934 58.011 56.100 -0.039 0.000 0.959 30 R CB -0.429 29.845 30.300 -0.044 0.000 0.856 30 R HN 0.191 nan 8.270 nan 0.000 0.437 31 R N -0.037 120.414 120.500 -0.081 0.000 2.096 31 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 31 R C 2.080 178.351 176.300 -0.048 0.000 1.127 31 R CA 1.916 57.962 56.100 -0.091 0.000 0.968 31 R CB -0.066 30.177 30.300 -0.095 0.000 0.861 31 R HN 0.455 nan 8.270 nan 0.000 0.440 32 Q N -0.122 119.659 119.800 -0.033 0.000 2.046 32 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 32 Q C 2.222 178.212 176.000 -0.017 0.000 0.975 32 Q CA 1.554 57.346 55.803 -0.019 0.000 0.836 32 Q CB -0.026 28.704 28.738 -0.014 0.000 0.896 32 Q HN 0.507 nan 8.270 nan 0.000 0.428 33 Q N 0.630 120.419 119.800 -0.019 0.000 2.061 33 Q HA -0.164 4.175 4.340 -0.000 0.000 0.204 33 Q C 2.215 178.205 176.000 -0.016 0.000 0.984 33 Q CA 1.184 56.978 55.803 -0.015 0.000 0.846 33 Q CB -0.258 28.472 28.738 -0.013 0.000 0.902 33 Q HN 0.366 nan 8.270 nan 0.000 0.421 34 L N 0.431 121.640 121.223 -0.023 0.000 2.131 34 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 34 L C 2.694 179.550 176.870 -0.024 0.000 1.092 34 L CA 0.935 55.759 54.840 -0.027 0.000 0.759 34 L CB -0.451 41.588 42.059 -0.033 0.000 0.903 34 L HN 0.235 nan 8.230 nan 0.000 0.435 35 S N -0.148 115.543 115.700 -0.016 0.000 2.338 35 S HA -0.197 4.273 4.470 -0.000 0.000 0.218 35 S C 2.293 176.893 174.600 0.000 0.000 1.032 35 S CA 1.757 59.956 58.200 -0.003 0.000 0.999 35 S CB -0.260 62.941 63.200 0.002 0.000 0.905 35 S HN 0.589 nan 8.310 nan 0.000 0.439 36 S N 0.773 116.472 115.700 -0.002 0.000 2.399 36 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 36 S C 1.725 176.323 174.600 -0.003 0.000 1.022 36 S CA 1.181 59.381 58.200 -0.001 0.000 0.983 36 S CB -0.640 62.559 63.200 -0.002 0.000 0.803 36 S HN 0.687 nan 8.310 nan 0.000 0.480 37 E N 0.993 121.188 120.200 -0.007 0.000 2.076 37 E HA 0.119 4.469 4.350 -0.000 0.000 0.190 37 E C 1.838 178.431 176.600 -0.011 0.000 0.979 37 E CA 0.973 57.367 56.400 -0.010 0.000 0.807 37 E CB -0.158 29.533 29.700 -0.014 0.000 0.761 37 E HN 0.530 nan 8.360 nan 0.000 0.454 38 L N -0.552 120.662 121.223 -0.014 0.000 2.529 38 L HA 0.212 4.552 4.340 -0.000 0.000 0.223 38 L C 1.102 177.977 176.870 0.009 0.000 1.113 38 L CA 0.265 55.097 54.840 -0.013 0.000 0.861 38 L CB 0.093 42.129 42.059 -0.038 0.000 1.012 38 L HN 0.211 nan 8.230 nan 0.000 0.461 39 G N 1.559 110.366 108.800 0.012 0.000 2.272 39 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.280 39 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.280 39 G C -0.270 174.654 174.900 0.040 0.000 1.067 39 G CA 0.077 45.190 45.100 0.022 0.000 0.902 39 G HN 0.225 nan 8.290 nan 0.000 0.500 40 L N -0.687 120.564 121.223 0.047 0.000 2.309 40 L HA 0.535 4.875 4.340 -0.000 0.000 0.261 40 L C 0.119 177.027 176.870 0.064 0.000 1.021 40 L CA -1.412 53.477 54.840 0.081 0.000 0.823 40 L CB 1.513 43.640 42.059 0.113 0.000 1.366 40 L HN 0.048 nan 8.230 nan 0.000 0.423 41 N N 0.649 119.396 118.700 0.077 0.000 2.513 41 N HA 0.102 4.842 4.740 -0.000 0.000 0.274 41 N C 0.469 176.018 175.510 0.065 0.000 1.189 41 N CA -0.247 52.839 53.050 0.059 0.000 0.975 41 N CB 1.413 39.934 38.487 0.057 0.000 1.157 41 N HN 0.598 nan 8.380 nan 0.000 0.465 42 E N 0.876 121.102 120.200 0.043 0.000 2.209 42 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 42 E C 1.329 177.963 176.600 0.057 0.000 0.993 42 E CA 1.078 57.499 56.400 0.035 0.000 0.819 42 E CB 0.062 29.772 29.700 0.017 0.000 0.745 42 E HN 0.640 nan 8.360 nan 0.000 0.477 43 A N 1.023 123.885 122.820 0.070 0.000 1.929 43 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 43 A C 1.987 179.653 177.584 0.136 0.000 1.176 43 A CA 0.982 53.072 52.037 0.087 0.000 0.628 43 A CB -0.217 18.827 19.000 0.072 0.000 0.816 43 A HN 0.158 nan 8.150 nan 0.000 0.444 44 Q N -0.500 119.399 119.800 0.166 0.000 2.224 44 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 44 Q C 1.842 178.028 176.000 0.310 0.000 0.970 44 Q CA 1.253 57.221 55.803 0.274 0.000 0.865 44 Q CB -0.239 28.696 28.738 0.329 0.000 0.922 44 Q HN 0.738 nan 8.270 nan 0.000 0.445 45 I N 0.554 121.244 120.570 0.201 0.000 2.333 45 I HA -0.218 3.952 4.170 -0.000 0.000 0.246 45 I C 2.472 178.754 176.117 0.274 0.000 1.106 45 I CA 0.853 62.269 61.300 0.193 0.000 1.411 45 I CB -0.214 37.822 38.000 0.059 0.000 1.082 45 I HN 0.124 nan 8.210 nan 0.000 0.420 46 K N 1.877 122.372 120.400 0.159 0.000 2.009 46 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 46 K C 2.105 178.841 176.600 0.226 0.000 1.049 46 K CA 1.780 58.151 56.287 0.139 0.000 0.929 46 K CB -0.156 32.396 32.500 0.087 0.000 0.714 46 K HN 0.227 nan 8.250 nan 0.000 0.440 47 I N -0.333 120.369 120.570 0.219 0.000 2.394 47 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 47 I C 2.148 178.400 176.117 0.225 0.000 1.136 47 I CA 0.917 62.334 61.300 0.195 0.000 1.425 47 I CB -0.258 37.844 38.000 0.170 0.000 1.079 47 I HN 0.417 nan 8.210 nan 0.000 0.425 48 W N 1.228 122.620 121.300 0.154 0.000 2.381 48 W HA -0.209 4.451 4.660 0.000 0.000 0.301 48 W C 2.111 178.658 176.519 0.048 0.000 1.205 48 W CA 1.363 58.754 57.345 0.076 0.000 1.285 48 W CB -0.284 29.157 29.460 -0.032 0.000 1.133 48 W HN -0.035 nan 8.180 nan 0.000 0.521 49 F N 0.876 120.951 119.950 0.209 0.000 2.146 49 F HA -0.205 4.323 4.527 0.000 0.000 0.298 49 F C 2.570 178.338 175.800 -0.054 0.000 1.096 49 F CA 2.089 60.151 58.000 0.104 0.000 1.275 49 F CB -1.118 38.041 39.000 0.266 0.000 1.008 49 F HN -0.053 nan 8.300 nan 0.000 0.480 50 Q N -0.151 119.755 119.800 0.175 0.000 2.061 50 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 50 Q C 1.959 177.928 176.000 -0.051 0.000 0.984 50 Q CA 1.557 57.408 55.803 0.080 0.000 0.846 50 Q CB -0.306 28.485 28.738 0.088 0.000 0.902 50 Q HN 0.356 nan 8.270 nan 0.000 0.421 51 N N 0.281 118.894 118.700 -0.145 0.000 2.216 51 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 51 N C 1.517 176.784 175.510 -0.404 0.000 1.017 51 N CA 0.754 53.660 53.050 -0.239 0.000 0.861 51 N CB -0.053 38.287 38.487 -0.245 0.000 0.986 51 N HN 0.064 nan 8.380 nan 0.000 0.428 52 K N 1.699 121.683 120.400 -0.693 0.000 2.026 52 K HA 0.012 4.332 4.320 -0.000 0.000 0.208 52 K C 1.937 178.233 176.600 -0.508 0.000 1.048 52 K CA 0.870 56.586 56.287 -0.952 0.000 0.929 52 K CB -0.112 31.280 32.500 -1.846 0.000 0.713 52 K HN 0.172 nan 8.250 nan 0.000 0.439 53 R N -0.144 120.216 120.500 -0.234 0.000 2.091 53 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 53 R C 2.304 178.574 176.300 -0.049 0.000 1.136 53 R CA 1.372 57.468 56.100 -0.007 0.000 0.959 53 R CB -0.298 30.024 30.300 0.037 0.000 0.856 53 R HN 0.184 nan 8.270 nan 0.000 0.437 54 A N 1.454 124.223 122.820 -0.086 0.000 1.898 54 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 54 A C 2.062 179.595 177.584 -0.084 0.000 1.181 54 A CA 1.355 53.353 52.037 -0.064 0.000 0.620 54 A CB -0.368 18.596 19.000 -0.060 0.000 0.819 54 A HN 0.227 nan 8.150 nan 0.000 0.442 55 K N -0.238 120.077 120.400 -0.141 0.000 2.147 55 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 55 K C 1.605 178.144 176.600 -0.101 0.000 1.049 55 K CA 1.448 57.653 56.287 -0.136 0.000 0.936 55 K CB -0.227 32.150 32.500 -0.205 0.000 0.722 55 K HN 0.372 nan 8.250 nan 0.000 0.446 56 I N 1.800 122.313 120.570 -0.095 0.000 2.394 56 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 56 I C 1.962 178.067 176.117 -0.020 0.000 1.136 56 I CA 1.247 62.521 61.300 -0.044 0.000 1.425 56 I CB -0.766 37.238 38.000 0.007 0.000 1.079 56 I HN 0.199 nan 8.210 nan 0.000 0.425 57 K N 1.163 121.552 120.400 -0.018 0.000 2.280 57 K HA -0.113 4.206 4.320 -0.000 0.000 0.202 57 K C 0.507 177.101 176.600 -0.011 0.000 1.047 57 K CA 0.831 57.114 56.287 -0.006 0.000 0.942 57 K CB -0.031 32.469 32.500 -0.001 0.000 0.739 57 K HN 0.300 nan 8.250 nan 0.000 0.457 58 K N 1.292 121.679 120.400 -0.021 0.000 2.403 58 K HA 0.168 4.488 4.320 -0.000 0.000 0.235 58 K C -0.745 175.843 176.600 -0.020 0.000 1.142 58 K CA -0.250 56.026 56.287 -0.020 0.000 1.114 58 K CB 1.029 33.514 32.500 -0.026 0.000 1.777 58 K HN -0.029 nan 8.250 nan 0.000 0.424 59 S N 0.000 115.692 115.700 -0.013 0.000 2.498 59 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 59 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 59 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517