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 1b0c_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.158 176.300 -0.236 0.000 0.893 1 R CA 0.000 55.968 56.100 -0.221 0.000 0.921 1 R CB 0.000 30.153 30.300 -0.246 0.000 0.687 2 P HA 0.104 nan 4.420 nan 0.000 0.267 2 P C -0.281 176.781 177.300 -0.396 0.000 1.200 2 P CA -0.327 62.541 63.100 -0.387 0.000 0.772 2 P CB 0.684 31.959 31.700 -0.710 0.000 0.855 3 D N 0.610 120.895 120.400 -0.192 0.000 2.269 3 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 3 D C 1.556 177.831 176.300 -0.041 0.000 0.963 3 D CA 0.914 54.859 54.000 -0.091 0.000 0.864 3 D CB -0.369 40.428 40.800 -0.006 0.000 0.936 3 D HN 0.495 nan 8.370 nan 0.000 0.505 4 F N 0.184 120.156 119.950 0.037 0.000 2.408 4 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 4 F C 1.891 177.748 175.800 0.095 0.000 1.090 4 F CA -0.104 57.925 58.000 0.048 0.000 1.427 4 F CB -1.395 37.624 39.000 0.031 0.000 1.070 4 F HN -0.099 nan 8.300 nan 0.000 0.549 5 c N 1.326 119.783 118.600 -0.240 0.000 2.449 5 c HA 0.033 4.603 4.570 -0.000 0.000 0.283 5 c C 2.474 176.688 174.090 0.207 0.000 1.453 5 c CA 0.463 56.792 56.329 -0.001 0.000 1.779 5 c CB -1.786 40.546 42.510 -0.297 0.000 1.779 5 c HN 0.600 nan 8.230 nan 0.000 0.546 6 L N -0.056 121.247 121.223 0.134 0.000 2.607 6 L HA 0.141 4.481 4.340 -0.000 0.000 0.228 6 L C 0.894 177.847 176.870 0.139 0.000 1.123 6 L CA 0.265 55.192 54.840 0.146 0.000 0.890 6 L CB -0.340 41.769 42.059 0.083 0.000 1.103 6 L HN 0.379 nan 8.230 nan 0.000 0.468 7 E N 1.283 121.579 120.200 0.159 0.000 2.404 7 E HA 0.144 4.494 4.350 -0.000 0.000 0.261 7 E C -2.174 174.482 176.600 0.093 0.000 1.074 7 E CA -1.729 54.738 56.400 0.111 0.000 0.917 7 E CB 0.343 30.115 29.700 0.119 0.000 0.965 7 E HN -0.030 nan 8.360 nan 0.000 0.433 8 P HA 0.152 nan 4.420 nan 0.000 0.279 8 P C -2.491 174.677 177.300 -0.220 0.000 1.252 8 P CA -1.367 61.687 63.100 -0.076 0.000 0.811 8 P CB 0.145 31.802 31.700 -0.071 0.000 1.035 9 P HA -0.003 nan 4.420 nan 0.000 0.267 9 P C -1.370 175.644 177.300 -0.477 0.000 1.205 9 P CA 0.340 62.858 63.100 -0.970 0.000 0.765 9 P CB 0.166 30.708 31.700 -1.929 0.000 0.828 10 Y N 2.380 122.420 120.300 -0.434 0.000 2.345 10 Y HA 0.234 4.784 4.550 -0.000 0.000 0.331 10 Y C 1.296 177.305 175.900 0.182 0.000 0.959 10 Y CA -0.279 57.762 58.100 -0.097 0.000 1.204 10 Y CB 1.114 39.551 38.460 -0.038 0.000 1.135 10 Y HN 0.282 nan 8.280 nan 0.000 0.477 11 T N 3.808 118.266 114.554 -0.161 0.000 2.812 11 T HA 0.259 4.609 4.350 -0.000 0.000 0.264 11 T C 0.678 175.154 174.700 -0.374 0.000 1.042 11 T CA 1.425 63.492 62.100 -0.055 0.000 1.140 11 T CB -0.756 68.088 68.868 -0.039 0.000 0.870 11 T HN 1.162 nan 8.240 nan 0.000 0.445 12 G N 1.469 109.646 108.800 -1.038 0.000 2.707 12 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 12 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 12 G C -2.092 172.622 174.900 -0.310 0.000 1.315 12 G CA -0.324 44.312 45.100 -0.774 0.000 0.832 12 G HN 0.144 nan 8.290 nan 0.000 0.573 13 P HA 0.147 nan 4.420 nan 0.000 0.236 13 P C 0.995 178.238 177.300 -0.094 0.000 1.177 13 P CA 0.601 63.659 63.100 -0.071 0.000 0.773 13 P CB 0.046 31.742 31.700 -0.007 0.000 0.878 14 c N 0.568 119.082 118.600 -0.144 0.000 2.595 14 c HA 0.143 4.713 4.570 -0.000 0.000 0.384 14 c C 2.222 176.219 174.090 -0.156 0.000 1.289 14 c CA -0.283 55.954 56.329 -0.153 0.000 2.372 14 c CB 0.776 43.168 42.510 -0.195 0.000 2.593 14 c HN 0.128 nan 8.230 nan 0.000 0.639 15 K N 0.541 120.865 120.400 -0.128 0.000 2.418 15 K HA 0.171 4.491 4.320 -0.000 0.000 0.195 15 K C 0.889 177.418 176.600 -0.119 0.000 1.035 15 K CA 0.565 56.787 56.287 -0.108 0.000 1.003 15 K CB -0.366 32.088 32.500 -0.077 0.000 0.793 15 K HN 0.854 nan 8.250 nan 0.000 0.494 16 A N 1.135 123.861 122.820 -0.157 0.000 2.386 16 A HA 0.339 4.659 4.320 -0.000 0.000 0.246 16 A C 0.226 177.719 177.584 -0.153 0.000 1.089 16 A CA 0.052 51.997 52.037 -0.153 0.000 0.790 16 A CB 0.121 19.010 19.000 -0.185 0.000 1.042 16 A HN 0.486 nan 8.150 nan 0.000 0.497 17 R N 0.974 121.403 120.500 -0.118 0.000 2.868 17 R HA 0.290 4.630 4.340 -0.000 0.000 0.289 17 R C -1.114 175.126 176.300 -0.100 0.000 1.443 17 R CA -0.371 55.668 56.100 -0.101 0.000 1.651 17 R CB 0.338 30.595 30.300 -0.072 0.000 1.242 17 R HN 0.490 nan 8.270 nan 0.000 0.621 18 I N 2.216 122.713 120.570 -0.121 0.000 2.385 18 I HA 0.302 4.472 4.170 -0.000 0.000 0.294 18 I C 0.578 176.599 176.117 -0.160 0.000 0.988 18 I CA -1.176 60.062 61.300 -0.102 0.000 1.265 18 I CB 1.168 39.138 38.000 -0.051 0.000 1.388 18 I HN 0.238 nan 8.210 nan 0.000 0.480 19 I N 6.247 126.712 120.570 -0.175 0.000 2.371 19 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 19 I C 0.532 176.416 176.117 -0.388 0.000 1.028 19 I CA -0.175 60.953 61.300 -0.288 0.000 1.345 19 I CB 0.287 38.141 38.000 -0.244 0.000 1.407 19 I HN 0.426 nan 8.210 nan 0.000 0.501 20 R N 5.170 125.316 120.500 -0.590 0.000 2.867 20 R HA 0.537 4.877 4.340 -0.000 0.000 0.268 20 R C -1.328 174.744 176.300 -0.381 0.000 1.014 20 R CA -0.925 54.876 56.100 -0.498 0.000 0.946 20 R CB 1.975 31.928 30.300 -0.578 0.000 1.208 20 R HN 0.308 nan 8.270 nan 0.000 0.477 21 Y N 0.778 121.264 120.300 0.311 0.000 2.446 21 Y HA 0.539 5.089 4.550 -0.000 0.000 0.338 21 Y C 0.151 176.505 175.900 0.757 0.000 1.055 21 Y CA -0.834 57.549 58.100 0.472 0.000 1.101 21 Y CB 1.352 39.975 38.460 0.272 0.000 1.221 21 Y HN 0.475 nan 8.280 nan 0.000 0.460 22 F N 0.007 120.331 119.950 0.623 0.000 2.599 22 F HA 0.570 5.097 4.527 -0.000 0.000 0.311 22 F C -1.853 174.168 175.800 0.368 0.000 1.076 22 F CA -2.090 56.196 58.000 0.477 0.000 0.937 22 F CB 0.845 39.929 39.000 0.140 0.000 1.282 22 F HN 0.408 nan 8.300 nan 0.000 0.460 23 Y N 2.748 123.143 120.300 0.157 0.000 2.365 23 Y HA 0.326 4.876 4.550 -0.000 0.000 0.340 23 Y C -0.318 175.534 175.900 -0.081 0.000 1.016 23 Y CA -0.354 57.714 58.100 -0.052 0.000 1.196 23 Y CB 0.706 39.197 38.460 0.051 0.000 1.167 23 Y HN 0.862 nan 8.280 nan 0.000 0.509 24 N N 4.702 122.930 118.700 -0.788 0.000 2.500 24 N HA 0.366 5.106 4.740 -0.000 0.000 0.236 24 N C 0.607 175.732 175.510 -0.641 0.000 1.022 24 N CA 0.282 53.047 53.050 -0.475 0.000 0.935 24 N CB 0.855 39.094 38.487 -0.413 0.000 1.147 24 N HN 0.877 nan 8.380 nan 0.000 0.512 25 A N 3.584 126.230 122.820 -0.290 0.000 1.908 25 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 25 A C 2.368 179.891 177.584 -0.102 0.000 1.181 25 A CA 2.244 54.220 52.037 -0.101 0.000 0.627 25 A CB -0.946 18.121 19.000 0.111 0.000 0.818 25 A HN 0.699 nan 8.150 nan 0.000 0.445 26 K N -0.695 119.660 120.400 -0.074 0.000 2.057 26 K HA 0.193 4.513 4.320 -0.000 0.000 0.207 26 K C 2.254 178.808 176.600 -0.077 0.000 1.049 26 K CA 2.002 58.261 56.287 -0.047 0.000 0.931 26 K CB -1.221 31.269 32.500 -0.017 0.000 0.714 26 K HN 0.977 nan 8.250 nan 0.000 0.440 27 A N -1.200 121.539 122.820 -0.136 0.000 2.132 27 A HA 0.442 4.762 4.320 -0.000 0.000 0.213 27 A C 2.199 179.686 177.584 -0.163 0.000 1.154 27 A CA 1.296 53.252 52.037 -0.135 0.000 0.753 27 A CB -0.356 18.558 19.000 -0.143 0.000 0.826 27 A HN 1.631 nan 8.150 nan 0.000 0.469 28 G N -1.601 107.047 108.800 -0.253 0.000 2.143 28 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.249 28 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.249 28 G C -0.096 174.689 174.900 -0.192 0.000 0.981 28 G CA 0.735 45.728 45.100 -0.177 0.000 0.665 28 G HN 1.522 nan 8.290 nan 0.000 0.528 29 L N -3.841 117.145 121.223 -0.394 0.000 2.600 29 L HA 0.842 5.182 4.340 -0.000 0.000 0.257 29 L C 0.233 176.887 176.870 -0.359 0.000 1.048 29 L CA -1.914 52.783 54.840 -0.239 0.000 0.869 29 L CB 0.245 42.231 42.059 -0.121 0.000 1.482 29 L HN 0.116 nan 8.230 nan 0.000 0.408 30 c N 0.631 119.136 118.600 -0.158 0.000 2.527 30 c HA 0.702 5.272 4.570 -0.000 0.000 0.396 30 c C 0.267 174.261 174.090 -0.160 0.000 1.289 30 c CA -0.093 56.139 56.329 -0.162 0.000 2.047 30 c CB 0.138 42.626 42.510 -0.036 0.000 2.568 30 c HN 0.765 nan 8.230 nan 0.000 0.573 31 Q N 0.408 120.027 119.800 -0.302 0.000 2.552 31 Q HA 0.578 4.918 4.340 -0.000 0.000 0.289 31 Q C -0.346 175.790 176.000 0.227 0.000 1.097 31 Q CA -0.569 55.178 55.803 -0.093 0.000 0.812 31 Q CB 1.965 30.573 28.738 -0.216 0.000 1.460 31 Q HN 0.801 nan 8.270 nan 0.000 0.452 32 T N -1.262 113.475 114.554 0.304 0.000 2.922 32 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 32 T C -0.531 174.458 174.700 0.482 0.000 1.005 32 T CA -0.525 61.724 62.100 0.247 0.000 1.061 32 T CB 0.476 69.362 68.868 0.031 0.000 1.007 32 T HN 0.509 nan 8.240 nan 0.000 0.502 33 F N -0.657 119.377 119.950 0.140 0.000 2.693 33 F HA 0.669 5.196 4.527 -0.000 0.000 0.309 33 F C -1.812 173.996 175.800 0.015 0.000 1.129 33 F CA -1.669 56.374 58.000 0.070 0.000 0.948 33 F CB 0.861 39.841 39.000 -0.033 0.000 1.315 33 F HN 0.447 nan 8.300 nan 0.000 0.447 34 V N 3.663 123.550 119.914 -0.044 0.000 2.408 34 V HA 0.148 4.268 4.120 -0.000 0.000 0.267 34 V C -0.823 175.191 176.094 -0.133 0.000 1.047 34 V CA -0.376 61.833 62.300 -0.153 0.000 0.937 34 V CB 0.307 32.105 31.823 -0.042 0.000 0.999 34 V HN 0.722 nan 8.190 nan 0.000 0.472 35 Y N 3.914 123.945 120.300 -0.447 0.000 2.313 35 Y HA 0.572 5.122 4.550 -0.000 0.000 0.332 35 Y C 1.233 177.032 175.900 -0.169 0.000 1.071 35 Y CA -0.823 57.103 58.100 -0.289 0.000 1.169 35 Y CB 1.727 39.968 38.460 -0.365 0.000 1.192 35 Y HN 0.606 nan 8.280 nan 0.000 0.487 36 G N 2.424 110.945 108.800 -0.464 0.000 2.448 36 G HA2 0.211 4.171 3.960 -0.000 0.000 0.218 36 G HA3 0.211 4.171 3.960 -0.000 0.000 0.218 36 G C 1.032 175.517 174.900 -0.691 0.000 1.135 36 G CA 0.586 45.393 45.100 -0.487 0.000 0.784 36 G HN 1.611 nan 8.290 nan 0.000 0.543 37 G N -2.075 105.874 108.800 -1.419 0.000 2.296 37 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.188 37 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.188 37 G C 0.305 174.891 174.900 -0.524 0.000 1.000 37 G CA 0.326 44.870 45.100 -0.925 0.000 0.672 37 G HN 1.548 nan 8.290 nan 0.000 0.483 38 c N -1.804 116.552 118.600 -0.407 0.000 3.173 38 c HA 0.822 5.392 4.570 -0.000 0.000 0.310 38 c C 0.614 174.779 174.090 0.125 0.000 1.306 38 c CA 0.213 56.525 56.329 -0.029 0.000 1.426 38 c CB 1.321 43.800 42.510 -0.051 0.000 1.800 38 c HN 1.738 nan 8.230 nan 0.000 0.470 39 R N -1.617 118.984 120.500 0.169 0.000 3.267 39 R HA 0.059 4.399 4.340 -0.000 0.000 0.254 39 R C 0.204 176.690 176.300 0.309 0.000 0.993 39 R CA 1.059 57.282 56.100 0.205 0.000 0.670 39 R CB -2.858 27.567 30.300 0.208 0.000 1.125 39 R HN 2.389 nan 8.270 nan 0.000 0.434 40 A N 0.936 123.911 122.820 0.259 0.000 2.371 40 A HA 0.608 4.928 4.320 -0.000 0.000 0.257 40 A C 0.814 178.447 177.584 0.080 0.000 1.089 40 A CA -0.458 51.660 52.037 0.135 0.000 0.794 40 A CB 0.466 19.354 19.000 -0.186 0.000 1.029 40 A HN 0.317 nan 8.150 nan 0.000 0.488 41 K N 0.643 121.098 120.400 0.092 0.000 2.362 41 K HA 0.284 4.604 4.320 -0.000 0.000 0.245 41 K C 1.253 177.769 176.600 -0.140 0.000 1.040 41 K CA -0.484 55.804 56.287 0.001 0.000 0.961 41 K CB 0.296 32.817 32.500 0.035 0.000 1.252 41 K HN 0.726 nan 8.250 nan 0.000 0.503 42 R N 0.475 120.845 120.500 -0.216 0.000 2.090 42 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 42 R C 0.608 176.638 176.300 -0.450 0.000 1.110 42 R CA 0.592 56.389 56.100 -0.505 0.000 0.973 42 R CB -0.127 29.644 30.300 -0.880 0.000 0.869 42 R HN 0.374 nan 8.270 nan 0.000 0.440 43 N N 2.055 120.728 118.700 -0.044 0.000 3.050 43 N HA -0.035 4.705 4.740 -0.000 0.000 0.289 43 N C -1.386 174.186 175.510 0.103 0.000 1.209 43 N CA 0.224 53.397 53.050 0.205 0.000 1.154 43 N CB -0.294 38.408 38.487 0.358 0.000 1.444 43 N HN 0.097 nan 8.380 nan 0.000 0.529 44 N N 2.655 121.240 118.700 -0.192 0.000 2.616 44 N HA 0.163 4.903 4.740 -0.000 0.000 0.281 44 N C -1.943 173.370 175.510 -0.329 0.000 1.145 44 N CA -0.252 52.785 53.050 -0.021 0.000 0.919 44 N CB 0.173 38.574 38.487 -0.143 0.000 1.509 44 N HN -0.019 nan 8.380 nan 0.000 0.537 45 F N 1.895 121.990 119.950 0.241 0.000 2.520 45 F HA 0.445 4.972 4.527 -0.000 0.000 0.322 45 F C 1.672 177.607 175.800 0.225 0.000 1.103 45 F CA -0.819 57.304 58.000 0.205 0.000 0.926 45 F CB 2.390 41.534 39.000 0.241 0.000 1.154 45 F HN 0.381 nan 8.300 nan 0.000 0.453 46 K N 0.717 121.308 120.400 0.318 0.000 2.116 46 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 46 K C 0.623 177.438 176.600 0.358 0.000 1.052 46 K CA 0.693 57.130 56.287 0.249 0.000 0.952 46 K CB 0.183 32.772 32.500 0.148 0.000 0.729 46 K HN 0.487 nan 8.250 nan 0.000 0.446 47 S N -0.846 115.038 115.700 0.306 0.000 2.462 47 S HA 0.449 4.919 4.470 -0.000 0.000 0.294 47 S C 0.582 175.158 174.600 -0.041 0.000 1.144 47 S CA -0.365 57.926 58.200 0.152 0.000 1.088 47 S CB 1.691 64.943 63.200 0.086 0.000 1.009 47 S HN 0.317 nan 8.310 nan 0.000 0.484 48 A N 3.763 126.315 122.820 -0.446 0.000 1.930 48 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 48 A C 1.942 179.306 177.584 -0.367 0.000 1.175 48 A CA 1.571 53.151 52.037 -0.761 0.000 0.627 48 A CB -0.785 17.604 19.000 -1.019 0.000 0.815 48 A HN 0.969 nan 8.150 nan 0.000 0.443 49 E N 0.028 120.089 120.200 -0.232 0.000 2.058 49 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 49 E C 1.288 177.787 176.600 -0.167 0.000 0.997 49 E CA 1.584 57.889 56.400 -0.158 0.000 0.801 49 E CB -0.173 29.471 29.700 -0.093 0.000 0.746 49 E HN 0.535 nan 8.360 nan 0.000 0.450 50 D N 0.261 120.580 120.400 -0.134 0.000 2.123 50 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 50 D C 2.035 178.058 176.300 -0.462 0.000 0.992 50 D CA 1.134 55.055 54.000 -0.131 0.000 0.833 50 D CB -0.859 39.995 40.800 0.090 0.000 0.954 50 D HN 0.256 nan 8.370 nan 0.000 0.455 51 c N 0.484 118.642 118.600 -0.738 0.000 2.413 51 c HA -0.140 4.430 4.570 -0.000 0.000 0.276 51 c C 2.510 176.247 174.090 -0.589 0.000 1.236 51 c CA 0.649 56.241 56.329 -1.229 0.000 1.735 51 c CB -0.858 41.268 42.510 -0.639 0.000 2.031 51 c HN 0.239 nan 8.230 nan 0.000 0.474 52 M N 0.294 119.693 119.600 -0.334 0.000 2.296 52 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 52 M C 2.233 178.420 176.300 -0.189 0.000 1.064 52 M CA 1.335 56.519 55.300 -0.194 0.000 1.109 52 M CB -1.441 31.078 32.600 -0.135 0.000 1.396 52 M HN 0.558 nan 8.290 nan 0.000 0.430 53 R N -0.775 119.607 120.500 -0.197 0.000 2.100 53 R HA -0.055 4.285 4.340 -0.000 0.000 0.220 53 R C 1.862 178.076 176.300 -0.143 0.000 1.091 53 R CA 1.590 57.607 56.100 -0.138 0.000 0.986 53 R CB -0.004 30.237 30.300 -0.098 0.000 0.888 53 R HN 0.210 nan 8.270 nan 0.000 0.444 54 T N -0.378 114.071 114.554 -0.175 0.000 2.770 54 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 54 T C 1.354 175.930 174.700 -0.207 0.000 1.039 54 T CA 1.215 63.253 62.100 -0.103 0.000 1.142 54 T CB -0.019 68.888 68.868 0.064 0.000 0.868 54 T HN 0.351 nan 8.240 nan 0.000 0.435 55 c N 2.269 120.660 118.600 -0.347 0.000 2.668 55 c HA 0.563 5.133 4.570 -0.000 0.000 0.301 55 c C 1.623 175.299 174.090 -0.689 0.000 1.351 55 c CA -1.711 54.255 56.329 -0.606 0.000 1.757 55 c CB -1.473 40.543 42.510 -0.823 0.000 2.179 55 c HN 0.553 nan 8.230 nan 0.000 0.586 56 G N 0.000 108.590 108.800 -0.350 0.000 0.000 56 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 56 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 56 G CA 0.000 44.977 45.100 -0.205 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000