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 3ldm_1_A 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 0.000 176.151 176.300 -0.248 0.000 0.893 1 R CA 0.000 55.964 56.100 -0.227 0.000 0.921 1 R CB 0.000 30.122 30.300 -0.296 0.000 0.687 2 P HA 0.101 nan 4.420 nan 0.000 0.269 2 P C -0.183 176.837 177.300 -0.467 0.000 1.211 2 P CA -0.288 62.538 63.100 -0.457 0.000 0.781 2 P CB 0.589 31.790 31.700 -0.832 0.000 0.877 3 D N 0.048 120.264 120.400 -0.307 0.000 2.144 3 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 3 D C 1.603 177.840 176.300 -0.105 0.000 0.978 3 D CA 1.149 55.060 54.000 -0.148 0.000 0.833 3 D CB -0.592 40.182 40.800 -0.043 0.000 0.961 3 D HN 0.500 nan 8.370 nan 0.000 0.470 4 F N 0.493 120.469 119.950 0.044 0.000 2.269 4 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 4 F C 1.951 177.812 175.800 0.101 0.000 1.082 4 F CA -0.222 57.807 58.000 0.049 0.000 1.360 4 F CB -1.608 37.407 39.000 0.025 0.000 1.041 4 F HN -0.078 nan 8.300 nan 0.000 0.512 5 c N 1.453 120.041 118.600 -0.021 0.000 2.402 5 c HA -0.089 4.481 4.570 -0.000 0.000 0.301 5 c C 2.566 176.843 174.090 0.311 0.000 1.455 5 c CA 0.850 57.313 56.329 0.223 0.000 1.787 5 c CB -2.117 40.365 42.510 -0.047 0.000 1.726 5 c HN 0.624 nan 8.230 nan 0.000 0.565 6 L N -1.029 120.315 121.223 0.203 0.000 2.537 6 L HA 0.140 4.480 4.340 -0.000 0.000 0.224 6 L C 0.980 177.938 176.870 0.146 0.000 1.065 6 L CA 0.070 55.014 54.840 0.173 0.000 0.860 6 L CB -0.493 41.628 42.059 0.104 0.000 1.086 6 L HN 0.094 nan 8.230 nan 0.000 0.482 7 E N 2.245 122.531 120.200 0.144 0.000 2.653 7 E HA -0.018 4.332 4.350 -0.000 0.000 0.264 7 E C -2.096 174.539 176.600 0.058 0.000 0.949 7 E CA -0.796 55.657 56.400 0.088 0.000 0.953 7 E CB -0.054 29.700 29.700 0.089 0.000 0.925 7 E HN 0.039 nan 8.360 nan 0.000 0.475 8 P HA 0.164 nan 4.420 nan 0.000 0.274 8 P C -2.380 174.756 177.300 -0.274 0.000 1.237 8 P CA -1.227 61.798 63.100 -0.124 0.000 0.793 8 P CB -0.211 31.426 31.700 -0.105 0.000 0.977 9 P HA 0.046 nan 4.420 nan 0.000 0.269 9 P C -1.358 175.647 177.300 -0.493 0.000 1.209 9 P CA 0.314 62.820 63.100 -0.989 0.000 0.776 9 P CB 0.214 30.674 31.700 -2.067 0.000 0.876 10 Y N 1.113 121.164 120.300 -0.414 0.000 2.326 10 Y HA 0.255 4.805 4.550 -0.000 0.000 0.331 10 Y C 1.216 177.247 175.900 0.219 0.000 0.962 10 Y CA -0.156 57.898 58.100 -0.077 0.000 1.167 10 Y CB 1.374 39.811 38.460 -0.038 0.000 1.148 10 Y HN 0.263 nan 8.280 nan 0.000 0.463 11 T N 3.857 118.281 114.554 -0.218 0.000 2.812 11 T HA 0.274 4.624 4.350 -0.000 0.000 0.264 11 T C 0.653 175.183 174.700 -0.283 0.000 1.042 11 T CA 1.469 63.538 62.100 -0.052 0.000 1.140 11 T CB -0.750 68.081 68.868 -0.063 0.000 0.870 11 T HN 1.205 nan 8.240 nan 0.000 0.445 12 G N 1.434 109.731 108.800 -0.840 0.000 2.746 12 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.685 12 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.685 12 G C -2.195 172.526 174.900 -0.299 0.000 1.350 12 G CA -0.351 44.392 45.100 -0.596 0.000 0.837 12 G HN 0.154 nan 8.290 nan 0.000 0.564 13 P HA 0.209 nan 4.420 nan 0.000 0.249 13 P C 0.993 178.227 177.300 -0.110 0.000 1.229 13 P CA 0.405 63.448 63.100 -0.095 0.000 0.788 13 P CB 0.087 31.770 31.700 -0.028 0.000 1.072 14 c N 1.195 119.702 118.600 -0.156 0.000 2.470 14 c HA 0.197 4.767 4.570 -0.000 0.000 0.350 14 c C 2.103 176.094 174.090 -0.164 0.000 1.341 14 c CA -0.265 55.968 56.329 -0.159 0.000 2.440 14 c CB 0.855 43.247 42.510 -0.197 0.000 2.295 14 c HN 0.251 nan 8.230 nan 0.000 0.645 15 K N 0.709 121.027 120.400 -0.137 0.000 2.374 15 K HA 0.393 4.713 4.320 -0.000 0.000 0.196 15 K C 0.517 177.046 176.600 -0.118 0.000 1.023 15 K CA 0.201 56.421 56.287 -0.111 0.000 1.103 15 K CB 0.004 32.456 32.500 -0.079 0.000 0.848 15 K HN 0.545 nan 8.250 nan 0.000 0.528 16 A N 2.002 124.729 122.820 -0.156 0.000 2.296 16 A HA 0.403 4.723 4.320 -0.000 0.000 0.264 16 A C -0.369 177.129 177.584 -0.144 0.000 1.097 16 A CA -0.569 51.382 52.037 -0.143 0.000 0.811 16 A CB 0.259 19.158 19.000 -0.168 0.000 1.072 16 A HN 0.360 nan 8.150 nan 0.000 0.495 17 R N 0.354 120.787 120.500 -0.112 0.000 2.644 17 R HA 0.341 4.681 4.340 -0.000 0.000 0.271 17 R C -1.250 174.994 176.300 -0.093 0.000 1.687 17 R CA -0.112 55.929 56.100 -0.099 0.000 1.655 17 R CB 0.749 31.006 30.300 -0.072 0.000 1.285 17 R HN 0.519 nan 8.270 nan 0.000 0.643 18 I N 2.649 123.154 120.570 -0.109 0.000 2.412 18 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 18 I C 0.412 176.442 176.117 -0.145 0.000 0.987 18 I CA -0.976 60.271 61.300 -0.088 0.000 1.180 18 I CB 1.541 39.517 38.000 -0.040 0.000 1.340 18 I HN 0.344 nan 8.210 nan 0.000 0.455 19 I N 6.545 127.022 120.570 -0.156 0.000 2.556 19 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 19 I C 0.540 176.446 176.117 -0.352 0.000 1.114 19 I CA 0.102 61.243 61.300 -0.266 0.000 1.418 19 I CB -0.025 37.834 38.000 -0.236 0.000 1.394 19 I HN 0.405 nan 8.210 nan 0.000 0.552 20 R N 5.247 125.403 120.500 -0.574 0.000 2.836 20 R HA 0.534 4.874 4.340 -0.000 0.000 0.269 20 R C -1.280 174.821 176.300 -0.332 0.000 1.010 20 R CA -0.994 54.828 56.100 -0.463 0.000 0.930 20 R CB 1.582 31.562 30.300 -0.533 0.000 1.218 20 R HN 0.333 nan 8.270 nan 0.000 0.473 21 Y N 0.715 121.206 120.300 0.319 0.000 2.446 21 Y HA 0.583 5.133 4.550 -0.000 0.000 0.338 21 Y C 0.207 176.569 175.900 0.771 0.000 1.055 21 Y CA -0.968 57.426 58.100 0.490 0.000 1.101 21 Y CB 1.405 40.033 38.460 0.280 0.000 1.221 21 Y HN 0.486 nan 8.280 nan 0.000 0.460 22 F N -0.025 120.310 119.950 0.641 0.000 2.588 22 F HA 0.571 5.098 4.527 -0.000 0.000 0.314 22 F C -1.665 174.373 175.800 0.396 0.000 1.069 22 F CA -2.082 56.207 58.000 0.481 0.000 0.931 22 F CB 0.765 39.838 39.000 0.121 0.000 1.260 22 F HN 0.423 nan 8.300 nan 0.000 0.465 23 Y N 3.511 123.937 120.300 0.211 0.000 2.359 23 Y HA 0.311 4.861 4.550 -0.000 0.000 0.334 23 Y C -0.264 175.617 175.900 -0.033 0.000 1.058 23 Y CA -0.387 57.711 58.100 -0.004 0.000 1.244 23 Y CB 0.401 38.925 38.460 0.106 0.000 1.187 23 Y HN 0.784 nan 8.280 nan 0.000 0.510 24 N N 5.031 123.257 118.700 -0.790 0.000 2.485 24 N HA 0.242 4.982 4.740 -0.000 0.000 0.243 24 N C 0.286 175.407 175.510 -0.648 0.000 0.987 24 N CA 0.424 53.205 53.050 -0.448 0.000 0.940 24 N CB 1.416 39.683 38.487 -0.367 0.000 1.122 24 N HN 0.891 nan 8.380 nan 0.000 0.509 25 A N 4.574 127.201 122.820 -0.322 0.000 1.902 25 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 25 A C 2.028 179.543 177.584 -0.114 0.000 1.181 25 A CA 1.305 53.243 52.037 -0.164 0.000 0.623 25 A CB -0.230 18.831 19.000 0.102 0.000 0.818 25 A HN 0.645 nan 8.150 nan 0.000 0.443 26 K N 0.027 120.385 120.400 -0.071 0.000 1.975 26 K HA -0.098 4.222 4.320 -0.000 0.000 0.225 26 K C 2.177 178.733 176.600 -0.073 0.000 1.050 26 K CA 1.862 58.123 56.287 -0.043 0.000 0.992 26 K CB -0.847 31.643 32.500 -0.016 0.000 0.738 26 K HN 0.384 nan 8.250 nan 0.000 0.446 27 A N -0.444 122.316 122.820 -0.101 0.000 2.084 27 A HA -0.021 4.299 4.320 -0.000 0.000 0.221 27 A C 1.507 179.014 177.584 -0.129 0.000 1.161 27 A CA 1.825 53.800 52.037 -0.104 0.000 0.653 27 A CB -1.073 17.860 19.000 -0.112 0.000 0.802 27 A HN 0.605 nan 8.150 nan 0.000 0.457 28 G N -1.958 106.711 108.800 -0.218 0.000 2.198 28 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.260 28 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.260 28 G C -0.170 174.634 174.900 -0.161 0.000 1.025 28 G CA 0.684 45.680 45.100 -0.173 0.000 0.769 28 G HN 1.467 nan 8.290 nan 0.000 0.507 29 L N -3.662 117.352 121.223 -0.349 0.000 2.409 29 L HA 0.843 5.183 4.340 -0.000 0.000 0.255 29 L C 0.402 177.095 176.870 -0.295 0.000 1.027 29 L CA -1.676 53.057 54.840 -0.179 0.000 0.834 29 L CB 0.467 42.468 42.059 -0.096 0.000 1.426 29 L HN 0.064 nan 8.230 nan 0.000 0.411 30 c N 0.575 119.116 118.600 -0.099 0.000 2.536 30 c HA 0.693 5.263 4.570 -0.000 0.000 0.396 30 c C 0.247 174.252 174.090 -0.142 0.000 1.279 30 c CA -0.078 56.180 56.329 -0.118 0.000 2.148 30 c CB 0.222 42.735 42.510 0.004 0.000 2.584 30 c HN 0.806 nan 8.230 nan 0.000 0.579 31 Q N 0.140 119.774 119.800 -0.275 0.000 2.605 31 Q HA 0.530 4.870 4.340 -0.000 0.000 0.296 31 Q C -0.422 175.689 176.000 0.186 0.000 1.056 31 Q CA -0.609 55.144 55.803 -0.084 0.000 0.778 31 Q CB 1.903 30.513 28.738 -0.212 0.000 1.497 31 Q HN 0.796 nan 8.270 nan 0.000 0.443 32 T N -1.307 113.385 114.554 0.230 0.000 2.899 32 T HA 0.713 5.063 4.350 -0.000 0.000 0.284 32 T C -0.439 174.546 174.700 0.475 0.000 1.004 32 T CA -0.379 61.816 62.100 0.159 0.000 1.043 32 T CB 0.398 69.247 68.868 -0.032 0.000 1.013 32 T HN 0.495 nan 8.240 nan 0.000 0.518 33 F N -0.881 119.137 119.950 0.113 0.000 2.831 33 F HA 0.725 5.252 4.527 -0.000 0.000 0.318 33 F C -1.971 173.840 175.800 0.018 0.000 1.174 33 F CA -1.722 56.325 58.000 0.077 0.000 0.918 33 F CB 0.697 39.714 39.000 0.028 0.000 1.364 33 F HN 0.457 nan 8.300 nan 0.000 0.475 34 V N 2.461 122.369 119.914 -0.011 0.000 2.370 34 V HA 0.323 4.443 4.120 -0.000 0.000 0.279 34 V C -1.191 174.829 176.094 -0.122 0.000 1.029 34 V CA -0.574 61.635 62.300 -0.153 0.000 0.870 34 V CB 0.859 32.655 31.823 -0.044 0.000 0.984 34 V HN 0.770 nan 8.190 nan 0.000 0.451 35 Y N 3.291 123.340 120.300 -0.419 0.000 2.387 35 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 35 Y C 1.045 176.853 175.900 -0.153 0.000 1.067 35 Y CA -0.881 57.071 58.100 -0.246 0.000 1.114 35 Y CB 2.127 40.393 38.460 -0.324 0.000 1.208 35 Y HN 0.594 nan 8.280 nan 0.000 0.458 36 G N 1.515 109.976 108.800 -0.565 0.000 3.042 36 G HA2 0.357 4.317 3.960 -0.000 0.000 0.212 36 G HA3 0.357 4.317 3.960 -0.000 0.000 0.212 36 G C 0.879 175.393 174.900 -0.643 0.000 1.166 36 G CA 0.257 45.060 45.100 -0.495 0.000 0.767 36 G HN 1.630 nan 8.290 nan 0.000 0.546 37 G N -1.510 106.529 108.800 -1.268 0.000 2.284 37 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.201 37 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.201 37 G C 0.333 174.932 174.900 -0.502 0.000 0.998 37 G CA 0.287 44.934 45.100 -0.756 0.000 0.651 37 G HN 1.505 nan 8.290 nan 0.000 0.489 38 c N -1.785 116.528 118.600 -0.478 0.000 3.239 38 c HA 0.839 5.409 4.570 -0.000 0.000 0.317 38 c C 0.694 174.897 174.090 0.188 0.000 1.310 38 c CA -0.206 56.117 56.329 -0.010 0.000 1.371 38 c CB 1.397 43.888 42.510 -0.032 0.000 1.714 38 c HN 1.111 nan 8.230 nan 0.000 0.473 39 R N 0.127 120.768 120.500 0.235 0.000 3.336 39 R HA -0.098 4.242 4.340 -0.000 0.000 0.260 39 R C 0.382 176.908 176.300 0.377 0.000 1.032 39 R CA 0.873 57.121 56.100 0.246 0.000 0.693 39 R CB -1.880 28.551 30.300 0.219 0.000 1.134 39 R HN 1.457 nan 8.270 nan 0.000 0.433 40 A N 1.305 124.327 122.820 0.337 0.000 2.462 40 A HA 0.259 4.579 4.320 -0.000 0.000 0.243 40 A C 0.651 178.272 177.584 0.061 0.000 1.076 40 A CA 0.240 52.374 52.037 0.162 0.000 0.773 40 A CB 0.445 19.288 19.000 -0.261 0.000 1.010 40 A HN 0.322 nan 8.150 nan 0.000 0.493 41 K N 0.438 120.873 120.400 0.057 0.000 2.127 41 K HA 0.297 4.617 4.320 -0.000 0.000 0.240 41 K C 0.995 177.462 176.600 -0.222 0.000 1.024 41 K CA -0.715 55.513 56.287 -0.098 0.000 0.918 41 K CB 0.700 33.132 32.500 -0.114 0.000 1.108 41 K HN 0.668 nan 8.250 nan 0.000 0.485 42 R N 0.553 120.840 120.500 -0.354 0.000 2.189 42 R HA -0.073 4.267 4.340 -0.000 0.000 0.218 42 R C 0.528 176.384 176.300 -0.739 0.000 1.074 42 R CA 0.562 56.233 56.100 -0.716 0.000 0.991 42 R CB -0.242 29.349 30.300 -1.181 0.000 0.883 42 R HN 0.409 nan 8.270 nan 0.000 0.457 43 N N 2.073 120.615 118.700 -0.263 0.000 3.124 43 N HA -0.029 4.711 4.740 -0.000 0.000 0.284 43 N C -1.381 174.150 175.510 0.035 0.000 1.209 43 N CA -0.057 53.037 53.050 0.073 0.000 1.149 43 N CB -0.142 38.562 38.487 0.361 0.000 1.434 43 N HN 0.021 nan 8.380 nan 0.000 0.529 44 N N 2.641 121.178 118.700 -0.272 0.000 2.697 44 N HA 0.166 4.905 4.740 -0.000 0.000 0.271 44 N C -2.079 173.201 175.510 -0.384 0.000 1.149 44 N CA -0.271 52.744 53.050 -0.058 0.000 0.939 44 N CB 0.040 38.437 38.487 -0.149 0.000 1.534 44 N HN 0.052 nan 8.380 nan 0.000 0.556 45 F N 2.290 122.392 119.950 0.253 0.000 2.518 45 F HA 0.405 4.932 4.527 -0.000 0.000 0.323 45 F C 1.621 177.563 175.800 0.237 0.000 1.129 45 F CA -0.842 57.282 58.000 0.206 0.000 0.920 45 F CB 2.373 41.513 39.000 0.234 0.000 1.160 45 F HN 0.414 nan 8.300 nan 0.000 0.440 46 K N 1.269 121.844 120.400 0.292 0.000 2.097 46 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 46 K C 0.748 177.559 176.600 0.352 0.000 1.049 46 K CA 1.059 57.493 56.287 0.245 0.000 0.933 46 K CB 0.126 32.710 32.500 0.140 0.000 0.717 46 K HN 0.514 nan 8.250 nan 0.000 0.442 47 S N -1.638 114.231 115.700 0.282 0.000 2.549 47 S HA 0.520 4.990 4.470 -0.000 0.000 0.297 47 S C 0.573 175.091 174.600 -0.136 0.000 1.115 47 S CA -0.391 57.868 58.200 0.098 0.000 1.059 47 S CB 1.816 65.044 63.200 0.047 0.000 1.046 47 S HN 0.269 nan 8.310 nan 0.000 0.506 48 A N 2.715 125.178 122.820 -0.595 0.000 1.970 48 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 48 A C 1.949 179.301 177.584 -0.387 0.000 1.170 48 A CA 1.291 52.844 52.037 -0.806 0.000 0.645 48 A CB -0.852 17.509 19.000 -1.065 0.000 0.816 48 A HN 0.994 nan 8.150 nan 0.000 0.447 49 E N 0.118 120.160 120.200 -0.264 0.000 2.077 49 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 49 E C 1.079 177.564 176.600 -0.192 0.000 0.989 49 E CA 1.550 57.843 56.400 -0.180 0.000 0.800 49 E CB -0.162 29.469 29.700 -0.115 0.000 0.746 49 E HN 0.503 nan 8.360 nan 0.000 0.452 50 D N 0.299 120.592 120.400 -0.178 0.000 2.117 50 D HA -0.148 4.491 4.640 -0.000 0.000 0.198 50 D C 2.017 177.985 176.300 -0.554 0.000 0.982 50 D CA 1.092 54.979 54.000 -0.189 0.000 0.828 50 D CB -0.788 40.024 40.800 0.020 0.000 0.967 50 D HN 0.255 nan 8.370 nan 0.000 0.464 51 c N 1.326 119.448 118.600 -0.796 0.000 2.413 51 c HA -0.157 4.413 4.570 -0.000 0.000 0.277 51 c C 2.848 176.581 174.090 -0.596 0.000 1.228 51 c CA 1.598 57.191 56.329 -1.227 0.000 1.731 51 c CB -1.162 41.045 42.510 -0.506 0.000 2.042 51 c HN 0.423 nan 8.230 nan 0.000 0.468 52 M N 0.607 120.007 119.600 -0.333 0.000 2.200 52 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 52 M C 2.416 178.586 176.300 -0.217 0.000 1.066 52 M CA 2.138 57.317 55.300 -0.201 0.000 1.127 52 M CB -0.982 31.549 32.600 -0.115 0.000 1.379 52 M HN 0.410 nan 8.290 nan 0.000 0.420 53 R N 0.737 121.109 120.500 -0.212 0.000 2.096 53 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 53 R C 1.528 177.727 176.300 -0.168 0.000 1.127 53 R CA 2.146 58.150 56.100 -0.160 0.000 0.968 53 R CB -0.381 29.849 30.300 -0.117 0.000 0.861 53 R HN 0.420 nan 8.270 nan 0.000 0.440 54 T N -1.114 113.309 114.554 -0.218 0.000 3.014 54 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 54 T C 1.346 175.931 174.700 -0.191 0.000 1.078 54 T CA 0.959 62.980 62.100 -0.131 0.000 1.135 54 T CB 0.142 69.012 68.868 0.004 0.000 0.895 54 T HN 0.373 nan 8.240 nan 0.000 0.480 55 c N 0.537 118.934 118.600 -0.340 0.000 3.580 55 c HA 0.519 5.089 4.570 -0.000 0.000 0.337 55 c C 1.665 175.203 174.090 -0.920 0.000 1.412 55 c CA -1.042 54.948 56.329 -0.565 0.000 1.797 55 c CB -0.420 41.780 42.510 -0.516 0.000 2.470 55 c HN 0.565 nan 8.230 nan 0.000 0.691 56 G N 0.000 108.478 108.800 -0.537 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 44.905 45.100 -0.326 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000