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 3cxh_1_I DATA FIRST_RESID 4 DATA SEQUENCE SSLYKTFFKR NAVFVGTIFA GAFVFQTVFD TAITSWYENH NKGKLWKDVK DATA SEQUENCE ARIAA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.676 174.600 0.126 0.000 1.055 4 S CA 0.000 58.251 58.200 0.085 0.000 1.107 4 S CB 0.000 63.261 63.200 0.101 0.000 0.593 5 S N 2.971 118.722 115.700 0.085 0.000 2.453 5 S HA -0.024 4.445 4.470 -0.000 0.000 0.231 5 S C 1.680 176.317 174.600 0.061 0.000 1.005 5 S CA 0.764 59.000 58.200 0.059 0.000 0.949 5 S CB -0.253 62.959 63.200 0.020 0.000 0.774 5 S HN 0.659 nan 8.310 nan 0.000 0.510 6 L N 0.537 121.826 121.223 0.110 0.000 2.141 6 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 6 L C 1.807 178.833 176.870 0.260 0.000 1.094 6 L CA 1.595 56.523 54.840 0.147 0.000 0.763 6 L CB -0.698 41.464 42.059 0.172 0.000 0.908 6 L HN 0.367 nan 8.230 nan 0.000 0.437 7 Y N 0.139 120.544 120.300 0.175 0.000 2.176 7 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 7 Y C 2.374 178.404 175.900 0.216 0.000 1.122 7 Y CA 1.649 59.909 58.100 0.267 0.000 1.128 7 Y CB -0.066 38.512 38.460 0.197 0.000 1.005 7 Y HN 0.081 nan 8.280 nan 0.000 0.509 8 K N -0.319 120.227 120.400 0.242 0.000 2.211 8 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 8 K C 1.918 178.456 176.600 -0.104 0.000 1.047 8 K CA 1.893 58.240 56.287 0.100 0.000 0.935 8 K CB -0.429 32.137 32.500 0.110 0.000 0.728 8 K HN 0.545 nan 8.250 nan 0.000 0.452 9 T N -0.943 113.487 114.554 -0.206 0.000 2.833 9 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 9 T C 1.676 176.016 174.700 -0.600 0.000 1.054 9 T CA 1.053 62.904 62.100 -0.415 0.000 1.135 9 T CB -0.297 68.228 68.868 -0.571 0.000 0.869 9 T HN 0.045 nan 8.240 nan 0.000 0.466 10 F N 0.297 119.937 119.950 -0.515 0.000 2.317 10 F HA 0.389 4.916 4.527 -0.000 0.000 0.290 10 F C 1.454 176.564 175.800 -1.149 0.000 1.075 10 F CA -0.153 57.289 58.000 -0.930 0.000 1.380 10 F CB -0.092 38.070 39.000 -1.397 0.000 1.093 10 F HN 0.105 nan 8.300 nan 0.000 0.524 11 F N -0.753 119.038 119.950 -0.265 0.000 2.682 11 F HA 0.306 4.833 4.527 -0.000 0.000 0.308 11 F C 0.493 176.195 175.800 -0.164 0.000 1.093 11 F CA -0.756 57.052 58.000 -0.320 0.000 1.244 11 F CB -0.346 38.303 39.000 -0.585 0.000 1.052 11 F HN -0.384 nan 8.300 nan 0.000 0.573 12 K N 2.204 122.601 120.400 -0.004 0.000 3.777 12 K HA -0.299 4.021 4.320 -0.000 0.000 0.276 12 K C 1.027 177.687 176.600 0.101 0.000 0.877 12 K CA 0.975 57.285 56.287 0.038 0.000 0.724 12 K CB -0.988 31.510 32.500 -0.004 0.000 1.589 12 K HN 0.623 nan 8.250 nan 0.000 0.444 13 R N -2.396 118.215 120.500 0.186 0.000 3.977 13 R HA -0.339 4.001 4.340 -0.000 0.000 0.428 13 R C -0.811 175.581 176.300 0.153 0.000 1.079 13 R CA 2.020 58.222 56.100 0.170 0.000 1.269 13 R CB -2.017 28.340 30.300 0.096 0.000 1.856 13 R HN 0.569 nan 8.270 nan 0.000 0.551 14 N N 0.118 118.905 118.700 0.145 0.000 2.489 14 N HA 0.617 5.357 4.740 -0.000 0.000 0.284 14 N C -0.077 175.464 175.510 0.052 0.000 1.158 14 N CA -0.188 52.907 53.050 0.075 0.000 0.965 14 N CB 1.373 39.850 38.487 -0.016 0.000 1.195 14 N HN 0.426 nan 8.380 nan 0.000 0.506 15 A N 0.515 123.329 122.820 -0.009 0.000 2.296 15 A HA 0.351 4.671 4.320 -0.000 0.000 0.264 15 A C -0.180 177.213 177.584 -0.319 0.000 1.097 15 A CA -0.478 51.518 52.037 -0.068 0.000 0.811 15 A CB 0.303 19.296 19.000 -0.013 0.000 1.072 15 A HN 0.418 nan 8.150 nan 0.000 0.495 16 V N 1.048 120.730 119.914 -0.387 0.000 2.555 16 V HA 0.172 4.292 4.120 -0.000 0.000 0.286 16 V C -0.025 175.925 176.094 -0.239 0.000 1.044 16 V CA 0.253 62.215 62.300 -0.564 0.000 1.026 16 V CB -0.210 31.221 31.823 -0.653 0.000 0.981 16 V HN 0.602 nan 8.190 nan 0.000 0.480 17 F N 2.948 122.806 119.950 -0.154 0.000 2.382 17 F HA 0.195 4.722 4.527 0.000 0.000 0.331 17 F C 1.653 177.308 175.800 -0.242 0.000 1.121 17 F CA -0.905 57.003 58.000 -0.153 0.000 1.183 17 F CB 1.109 40.054 39.000 -0.091 0.000 1.207 17 F HN 0.453 nan 8.300 nan 0.000 0.555 18 V N 0.568 120.413 119.914 -0.115 0.000 2.278 18 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 18 V C 2.189 177.952 176.094 -0.552 0.000 1.062 18 V CA 2.125 64.122 62.300 -0.505 0.000 1.038 18 V CB -1.942 29.508 31.823 -0.622 0.000 0.646 18 V HN 1.069 nan 8.190 nan 0.000 0.447 19 G N -0.020 108.639 108.800 -0.234 0.000 2.491 19 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 19 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 19 G C 1.600 176.453 174.900 -0.078 0.000 1.180 19 G CA 1.821 46.862 45.100 -0.099 0.000 0.774 19 G HN 0.514 nan 8.290 nan 0.000 0.562 20 T N 1.294 115.821 114.554 -0.044 0.000 2.867 20 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 20 T C 2.343 176.983 174.700 -0.100 0.000 1.057 20 T CA 0.562 62.642 62.100 -0.033 0.000 1.136 20 T CB -0.027 68.854 68.868 0.022 0.000 0.874 20 T HN 0.075 nan 8.240 nan 0.000 0.466 21 I N 0.826 121.286 120.570 -0.184 0.000 2.163 21 I HA -0.066 4.104 4.170 -0.000 0.000 0.240 21 I C 2.092 178.146 176.117 -0.105 0.000 1.081 21 I CA 1.378 62.564 61.300 -0.190 0.000 1.353 21 I CB -1.184 36.652 38.000 -0.273 0.000 1.054 21 I HN 0.189 nan 8.210 nan 0.000 0.407 22 F N 1.435 121.234 119.950 -0.252 0.000 2.171 22 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 22 F C 2.672 177.995 175.800 -0.795 0.000 1.090 22 F CA 0.863 58.568 58.000 -0.492 0.000 1.293 22 F CB -1.623 37.127 39.000 -0.417 0.000 1.013 22 F HN 0.052 nan 8.300 nan 0.000 0.486 23 A N 0.243 122.905 122.820 -0.262 0.000 1.902 23 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 23 A C 2.626 180.151 177.584 -0.098 0.000 1.181 23 A CA 1.809 53.732 52.037 -0.191 0.000 0.623 23 A CB -1.499 17.481 19.000 -0.033 0.000 0.818 23 A HN 0.386 nan 8.150 nan 0.000 0.443 24 G N -0.808 107.950 108.800 -0.070 0.000 2.422 24 G HA2 0.090 4.050 3.960 -0.000 0.000 0.218 24 G HA3 0.090 4.050 3.960 -0.000 0.000 0.218 24 G C 1.662 176.592 174.900 0.051 0.000 1.140 24 G CA 1.236 46.335 45.100 -0.002 0.000 0.775 24 G HN 0.756 nan 8.290 nan 0.000 0.545 25 A N 0.674 123.483 122.820 -0.018 0.000 1.898 25 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 25 A C 2.192 179.960 177.584 0.308 0.000 1.181 25 A CA 1.027 53.117 52.037 0.088 0.000 0.620 25 A CB -0.542 18.471 19.000 0.023 0.000 0.819 25 A HN 0.400 nan 8.150 nan 0.000 0.442 26 F N -0.277 119.754 119.950 0.135 0.000 2.134 26 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 26 F C 2.431 178.300 175.800 0.114 0.000 1.097 26 F CA 0.853 58.917 58.000 0.107 0.000 1.264 26 F CB -0.289 38.759 39.000 0.081 0.000 1.001 26 F HN 0.044 nan 8.300 nan 0.000 0.479 27 V N 0.260 120.357 119.914 0.304 0.000 2.261 27 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 27 V C 2.027 178.244 176.094 0.206 0.000 1.047 27 V CA 1.926 64.350 62.300 0.207 0.000 1.015 27 V CB -0.886 31.031 31.823 0.157 0.000 0.642 27 V HN 0.317 nan 8.190 nan 0.000 0.446 28 F N 0.927 120.935 119.950 0.096 0.000 2.091 28 F HA -0.317 4.210 4.527 -0.000 0.000 0.299 28 F C 2.617 178.497 175.800 0.132 0.000 1.103 28 F CA 2.454 60.504 58.000 0.084 0.000 1.228 28 F CB -0.388 38.622 39.000 0.016 0.000 0.984 28 F HN 0.123 nan 8.300 nan 0.000 0.477 29 Q N -0.296 119.651 119.800 0.246 0.000 2.152 29 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 29 Q C 2.073 178.093 176.000 0.034 0.000 0.985 29 Q CA 2.897 58.788 55.803 0.148 0.000 0.863 29 Q CB -0.227 28.648 28.738 0.229 0.000 0.904 29 Q HN 0.662 nan 8.270 nan 0.000 0.422 30 T N -3.291 111.286 114.554 0.039 0.000 2.852 30 T HA 0.012 4.362 4.350 -0.000 0.000 0.256 30 T C 1.846 176.533 174.700 -0.023 0.000 1.038 30 T CA 0.845 62.953 62.100 0.014 0.000 1.141 30 T CB -0.574 68.315 68.868 0.034 0.000 0.869 30 T HN 0.082 nan 8.240 nan 0.000 0.439 31 V N 1.067 120.962 119.914 -0.030 0.000 2.343 31 V HA -0.061 4.059 4.120 -0.000 0.000 0.247 31 V C 2.233 178.278 176.094 -0.081 0.000 1.051 31 V CA 1.785 64.062 62.300 -0.037 0.000 1.036 31 V CB -0.963 30.858 31.823 -0.004 0.000 0.654 31 V HN 0.438 nan 8.190 nan 0.000 0.451 32 F N 1.458 121.159 119.950 -0.414 0.000 2.186 32 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 32 F C 2.113 177.766 175.800 -0.245 0.000 1.090 32 F CA 2.049 59.767 58.000 -0.470 0.000 1.307 32 F CB -0.357 38.019 39.000 -1.040 0.000 1.019 32 F HN 0.272 nan 8.300 nan 0.000 0.489 33 D N -0.872 119.430 120.400 -0.164 0.000 2.117 33 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 33 D C 2.093 178.300 176.300 -0.155 0.000 0.982 33 D CA 1.933 55.834 54.000 -0.166 0.000 0.828 33 D CB -0.166 40.602 40.800 -0.054 0.000 0.967 33 D HN 0.259 nan 8.370 nan 0.000 0.464 34 T N -0.308 114.185 114.554 -0.103 0.000 2.708 34 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 34 T C 1.978 176.637 174.700 -0.067 0.000 1.037 34 T CA 1.544 63.609 62.100 -0.059 0.000 1.146 34 T CB -0.594 68.256 68.868 -0.030 0.000 0.865 34 T HN 0.254 nan 8.240 nan 0.000 0.435 35 A N 1.594 124.347 122.820 -0.111 0.000 1.883 35 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 35 A C 2.266 179.791 177.584 -0.098 0.000 1.186 35 A CA 1.195 53.178 52.037 -0.091 0.000 0.624 35 A CB -0.676 18.256 19.000 -0.114 0.000 0.822 35 A HN 0.374 nan 8.150 nan 0.000 0.444 36 I N 0.076 120.473 120.570 -0.289 0.000 2.202 36 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 36 I C 2.563 178.686 176.117 0.010 0.000 1.091 36 I CA 2.050 63.204 61.300 -0.244 0.000 1.368 36 I CB -1.959 35.716 38.000 -0.541 0.000 1.058 36 I HN 0.265 nan 8.210 nan 0.000 0.410 37 T N 0.773 115.312 114.554 -0.025 0.000 2.720 37 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 37 T C 2.180 176.963 174.700 0.139 0.000 1.037 37 T CA 1.875 64.019 62.100 0.072 0.000 1.144 37 T CB -0.233 68.650 68.868 0.025 0.000 0.864 37 T HN 0.258 nan 8.240 nan 0.000 0.444 38 S N 0.005 115.763 115.700 0.095 0.000 2.356 38 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 38 S C 1.570 176.244 174.600 0.123 0.000 1.032 38 S CA 1.230 59.483 58.200 0.088 0.000 1.005 38 S CB -0.480 62.758 63.200 0.063 0.000 0.867 38 S HN 0.681 nan 8.310 nan 0.000 0.449 39 W N 1.057 122.370 121.300 0.022 0.000 2.354 39 W HA -0.219 4.441 4.660 -0.000 0.000 0.315 39 W C 2.161 178.740 176.519 0.100 0.000 1.206 39 W CA 1.529 58.900 57.345 0.044 0.000 1.290 39 W CB -0.651 28.818 29.460 0.014 0.000 1.152 39 W HN 0.334 nan 8.180 nan 0.000 0.489 40 Y N 1.487 121.980 120.300 0.323 0.000 2.128 40 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 40 Y C 2.374 178.283 175.900 0.014 0.000 1.154 40 Y CA 2.683 60.902 58.100 0.199 0.000 1.149 40 Y CB -0.754 37.819 38.460 0.188 0.000 0.976 40 Y HN 0.075 nan 8.280 nan 0.000 0.505 41 E N -0.534 119.706 120.200 0.067 0.000 2.106 41 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 41 E C 1.947 178.465 176.600 -0.137 0.000 0.984 41 E CA 1.206 57.578 56.400 -0.046 0.000 0.806 41 E CB -0.308 29.410 29.700 0.030 0.000 0.750 41 E HN 0.558 nan 8.360 nan 0.000 0.458 42 N N 0.215 118.821 118.700 -0.156 0.000 2.188 42 N HA -0.212 4.528 4.740 -0.000 0.000 0.184 42 N C 1.866 177.191 175.510 -0.309 0.000 1.018 42 N CA 1.222 54.145 53.050 -0.211 0.000 0.858 42 N CB -0.096 38.265 38.487 -0.210 0.000 0.989 42 N HN 0.147 nan 8.380 nan 0.000 0.426 43 H N -0.580 118.150 119.070 -0.566 0.000 2.456 43 H HA 0.139 4.695 4.556 -0.000 0.000 0.296 43 H C 0.462 175.550 175.328 -0.400 0.000 1.079 43 H CA 1.391 57.064 56.048 -0.624 0.000 1.322 43 H CB 0.073 29.248 29.762 -0.978 0.000 1.388 43 H HN 0.276 nan 8.280 nan 0.000 0.538 44 N N 0.664 119.187 118.700 -0.296 0.000 2.273 44 N HA -0.012 4.728 4.740 -0.000 0.000 0.231 44 N C -0.478 174.916 175.510 -0.193 0.000 1.134 44 N CA -0.102 52.798 53.050 -0.250 0.000 0.856 44 N CB 0.451 38.779 38.487 -0.264 0.000 1.068 44 N HN 0.326 nan 8.380 nan 0.000 0.510 45 K N 0.536 120.817 120.400 -0.198 0.000 2.466 45 K HA 0.052 4.372 4.320 -0.000 0.000 0.278 45 K C 1.075 177.600 176.600 -0.126 0.000 1.048 45 K CA 1.176 57.374 56.287 -0.147 0.000 1.088 45 K CB 0.046 32.458 32.500 -0.147 0.000 0.884 45 K HN 0.304 nan 8.250 nan 0.000 0.478 46 G N 4.169 112.911 108.800 -0.097 0.000 2.376 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.208 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.208 46 G C 0.875 175.741 174.900 -0.058 0.000 1.032 46 G CA 0.210 45.262 45.100 -0.080 0.000 0.641 46 G HN 0.625 nan 8.290 nan 0.000 0.503 47 K N -0.025 120.340 120.400 -0.058 0.000 2.243 47 K HA 0.333 4.653 4.320 -0.000 0.000 0.201 47 K C 0.860 177.470 176.600 0.016 0.000 1.051 47 K CA 0.133 56.406 56.287 -0.024 0.000 0.970 47 K CB -0.017 32.459 32.500 -0.040 0.000 0.755 47 K HN 0.277 nan 8.250 nan 0.000 0.465 48 L N 0.617 121.843 121.223 0.005 0.000 2.467 48 L HA -0.093 4.247 4.340 -0.000 0.000 0.270 48 L C 1.340 178.281 176.870 0.118 0.000 1.205 48 L CA 0.533 55.410 54.840 0.062 0.000 0.828 48 L CB -0.032 42.044 42.059 0.029 0.000 1.101 48 L HN 0.261 nan 8.230 nan 0.000 0.479 49 W N 2.626 123.919 121.300 -0.011 0.000 2.338 49 W HA -0.217 4.443 4.660 0.000 0.000 0.304 49 W C 1.737 178.250 176.519 -0.011 0.000 1.212 49 W CA 1.382 58.722 57.345 -0.008 0.000 1.264 49 W CB 0.194 29.653 29.460 -0.001 0.000 1.142 49 W HN 0.635 nan 8.180 nan 0.000 0.512 50 K N 0.161 120.476 120.400 -0.142 0.000 2.020 50 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 50 K C 1.460 177.884 176.600 -0.292 0.000 1.050 50 K CA 2.229 58.358 56.287 -0.263 0.000 0.929 50 K CB -0.608 31.839 32.500 -0.089 0.000 0.714 50 K HN 0.094 nan 8.250 nan 0.000 0.443 51 D N 0.548 120.841 120.400 -0.179 0.000 2.104 51 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 51 D C 2.017 178.196 176.300 -0.201 0.000 0.994 51 D CA 1.085 54.991 54.000 -0.156 0.000 0.830 51 D CB -0.344 40.397 40.800 -0.099 0.000 0.959 51 D HN -0.011 nan 8.370 nan 0.000 0.452 52 V N 0.923 120.700 119.914 -0.228 0.000 2.667 52 V HA -0.159 3.961 4.120 -0.000 0.000 0.252 52 V C 2.385 178.213 176.094 -0.443 0.000 1.065 52 V CA 1.148 63.307 62.300 -0.236 0.000 1.083 52 V CB -0.388 31.391 31.823 -0.074 0.000 0.692 52 V HN 0.162 nan 8.190 nan 0.000 0.468 53 K N 0.420 120.348 120.400 -0.786 0.000 2.103 53 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 53 K C 2.185 178.540 176.600 -0.409 0.000 1.052 53 K CA 1.286 57.061 56.287 -0.853 0.000 0.945 53 K CB -0.176 31.613 32.500 -1.185 0.000 0.722 53 K HN 0.423 nan 8.250 nan 0.000 0.443 54 A N 1.625 124.257 122.820 -0.313 0.000 1.841 54 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 54 A C 2.072 179.568 177.584 -0.147 0.000 1.195 54 A CA 1.224 53.147 52.037 -0.190 0.000 0.611 54 A CB -0.450 18.458 19.000 -0.154 0.000 0.835 54 A HN 0.273 nan 8.150 nan 0.000 0.443 55 R N -0.439 119.976 120.500 -0.143 0.000 2.151 55 R HA -0.030 4.310 4.340 -0.000 0.000 0.220 55 R C 0.310 176.554 176.300 -0.094 0.000 1.120 55 R CA 1.178 57.216 56.100 -0.102 0.000 0.882 55 R CB -0.524 29.721 30.300 -0.093 0.000 0.806 55 R HN 0.340 nan 8.270 nan 0.000 0.440 56 I N 2.533 123.042 120.570 -0.101 0.000 2.472 56 I HA 0.020 4.190 4.170 -0.000 0.000 0.305 56 I C 0.022 176.086 176.117 -0.089 0.000 1.196 56 I CA -0.049 61.209 61.300 -0.071 0.000 1.613 56 I CB -0.860 37.114 38.000 -0.042 0.000 1.501 56 I HN 0.256 nan 8.210 nan 0.000 0.754 57 A N 5.680 128.457 122.820 -0.073 0.000 2.897 57 A HA 0.490 4.810 4.320 -0.000 0.000 0.287 57 A C 0.902 178.470 177.584 -0.027 0.000 1.748 57 A CA -0.021 51.976 52.037 -0.066 0.000 1.397 57 A CB -0.479 18.489 19.000 -0.053 0.000 1.049 57 A HN 0.723 nan 8.150 nan 0.000 0.592 58 A N 0.000 122.815 122.820 -0.009 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 52.063 52.037 0.044 0.000 0.836 58 A CB 0.000 19.054 19.000 0.090 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486