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 1bhc_1_B 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 -0.237 0.000 0.893 1 R CA 0.000 55.973 56.100 -0.212 0.000 0.921 1 R CB 0.000 30.136 30.300 -0.274 0.000 0.687 2 P HA 0.075 nan 4.420 nan 0.000 0.267 2 P C -0.203 176.846 177.300 -0.418 0.000 1.201 2 P CA -0.147 62.699 63.100 -0.423 0.000 0.775 2 P CB 0.559 31.770 31.700 -0.815 0.000 0.854 3 D N 0.069 120.334 120.400 -0.225 0.000 2.144 3 D HA -0.126 4.513 4.640 -0.002 0.000 0.199 3 D C 1.486 177.761 176.300 -0.042 0.000 0.984 3 D CA 1.007 54.951 54.000 -0.093 0.000 0.834 3 D CB -0.462 40.337 40.800 -0.002 0.000 0.955 3 D HN 0.517 nan 8.370 nan 0.000 0.465 4 F N -0.359 119.617 119.950 0.043 0.000 2.307 4 F HA -0.092 4.434 4.527 -0.002 0.000 0.301 4 F C 1.872 177.732 175.800 0.101 0.000 1.076 4 F CA 0.031 58.060 58.000 0.049 0.000 1.383 4 F CB -1.427 37.589 39.000 0.026 0.000 1.055 4 F HN -0.046 nan 8.300 nan 0.000 0.526 5 c N 0.909 119.438 118.600 -0.118 0.000 2.449 5 c HA -0.011 4.558 4.570 -0.002 0.000 0.283 5 c C 2.431 176.676 174.090 0.258 0.000 1.453 5 c CA 0.173 56.573 56.329 0.119 0.000 1.779 5 c CB -1.454 40.979 42.510 -0.130 0.000 1.779 5 c HN 0.503 nan 8.230 nan 0.000 0.546 6 L N 0.459 121.777 121.223 0.158 0.000 2.529 6 L HA 0.182 4.521 4.340 -0.002 0.000 0.223 6 L C 1.129 178.078 176.870 0.131 0.000 1.113 6 L CA 0.849 55.776 54.840 0.145 0.000 0.861 6 L CB -1.057 41.053 42.059 0.084 0.000 1.012 6 L HN 0.435 nan 8.230 nan 0.000 0.461 7 E N 1.640 121.927 120.200 0.146 0.000 2.404 7 E HA 0.121 4.470 4.350 -0.002 0.000 0.261 7 E C -2.054 174.588 176.600 0.070 0.000 1.074 7 E CA -1.555 54.901 56.400 0.092 0.000 0.917 7 E CB 0.244 29.995 29.700 0.085 0.000 0.965 7 E HN 0.080 nan 8.360 nan 0.000 0.433 8 P HA 0.177 nan 4.420 nan 0.000 0.279 8 P C -2.534 174.604 177.300 -0.270 0.000 1.252 8 P CA -1.723 61.310 63.100 -0.111 0.000 0.811 8 P CB 0.120 31.766 31.700 -0.089 0.000 1.035 9 P HA 0.033 nan 4.420 nan 0.000 0.269 9 P C -1.248 175.792 177.300 -0.432 0.000 1.209 9 P CA 0.409 62.909 63.100 -1.000 0.000 0.776 9 P CB 0.218 30.683 31.700 -2.058 0.000 0.876 10 Y N 1.204 121.295 120.300 -0.349 0.000 2.332 10 Y HA 0.240 4.790 4.550 -0.001 0.000 0.326 10 Y C 1.202 177.267 175.900 0.274 0.000 0.978 10 Y CA -0.183 57.902 58.100 -0.024 0.000 1.205 10 Y CB 1.274 39.729 38.460 -0.007 0.000 1.131 10 Y HN 0.261 nan 8.280 nan 0.000 0.462 11 T N 3.762 118.256 114.554 -0.100 0.000 2.857 11 T HA 0.264 4.613 4.350 -0.002 0.000 0.266 11 T C 0.737 175.279 174.700 -0.263 0.000 1.048 11 T CA 1.374 63.474 62.100 -0.001 0.000 1.139 11 T CB -0.724 68.111 68.868 -0.055 0.000 0.874 11 T HN 1.185 nan 8.240 nan 0.000 0.455 12 G N 1.554 109.831 108.800 -0.873 0.000 2.746 12 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.685 12 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.685 12 G C -2.027 172.681 174.900 -0.319 0.000 1.350 12 G CA -0.337 44.349 45.100 -0.690 0.000 0.837 12 G HN 0.134 nan 8.290 nan 0.000 0.564 13 P HA 0.106 nan 4.420 nan 0.000 0.229 13 P C 1.183 178.422 177.300 -0.102 0.000 1.160 13 P CA 0.825 63.872 63.100 -0.088 0.000 0.777 13 P CB 0.011 31.700 31.700 -0.018 0.000 0.814 14 c N 1.445 119.962 118.600 -0.138 0.000 2.639 14 c HA 0.126 4.695 4.570 -0.002 0.000 0.360 14 c C 1.895 175.892 174.090 -0.155 0.000 1.351 14 c CA -0.154 56.087 56.329 -0.147 0.000 2.408 14 c CB 0.407 42.809 42.510 -0.180 0.000 2.517 14 c HN 0.220 nan 8.230 nan 0.000 0.696 15 K N 0.681 121.003 120.400 -0.129 0.000 2.374 15 K HA 0.378 4.697 4.320 -0.002 0.000 0.196 15 K C 0.392 176.921 176.600 -0.118 0.000 1.023 15 K CA 0.236 56.457 56.287 -0.110 0.000 1.103 15 K CB -0.543 31.911 32.500 -0.077 0.000 0.848 15 K HN 0.564 nan 8.250 nan 0.000 0.528 16 A N 1.814 124.542 122.820 -0.153 0.000 2.296 16 A HA 0.497 4.816 4.320 -0.002 0.000 0.264 16 A C -0.319 177.176 177.584 -0.148 0.000 1.097 16 A CA -0.625 51.328 52.037 -0.139 0.000 0.811 16 A CB 0.332 19.239 19.000 -0.155 0.000 1.072 16 A HN 0.272 nan 8.150 nan 0.000 0.495 17 R N 0.672 121.104 120.500 -0.113 0.000 2.547 17 R HA 0.382 4.721 4.340 -0.002 0.000 0.280 17 R C -1.724 174.520 176.300 -0.093 0.000 1.630 17 R CA -0.147 55.891 56.100 -0.103 0.000 1.470 17 R CB 0.433 30.688 30.300 -0.074 0.000 1.178 17 R HN 0.571 nan 8.270 nan 0.000 0.591 18 I N 1.945 122.450 120.570 -0.107 0.000 2.460 18 I HA 0.373 4.542 4.170 -0.002 0.000 0.298 18 I C 0.496 176.536 176.117 -0.129 0.000 0.989 18 I CA -0.685 60.567 61.300 -0.079 0.000 1.173 18 I CB 1.751 39.734 38.000 -0.028 0.000 1.338 18 I HN 0.262 nan 8.210 nan 0.000 0.456 19 I N 5.768 126.256 120.570 -0.137 0.000 2.428 19 I HA 0.362 4.531 4.170 -0.002 0.000 0.289 19 I C 0.117 176.050 176.117 -0.306 0.000 1.019 19 I CA -0.398 60.757 61.300 -0.241 0.000 1.351 19 I CB 0.348 38.229 38.000 -0.198 0.000 1.412 19 I HN 0.464 nan 8.210 nan 0.000 0.513 20 R N 4.599 124.789 120.500 -0.516 0.000 2.817 20 R HA 0.518 4.857 4.340 -0.002 0.000 0.268 20 R C -1.583 174.518 176.300 -0.331 0.000 1.027 20 R CA -1.073 54.788 56.100 -0.397 0.000 0.928 20 R CB 1.593 31.599 30.300 -0.491 0.000 1.228 20 R HN 0.334 nan 8.270 nan 0.000 0.469 21 Y N 0.506 121.035 120.300 0.380 0.000 2.487 21 Y HA 0.598 5.147 4.550 -0.002 0.000 0.337 21 Y C 0.161 176.525 175.900 0.774 0.000 1.076 21 Y CA -0.769 57.637 58.100 0.510 0.000 1.115 21 Y CB 1.419 40.062 38.460 0.306 0.000 1.235 21 Y HN 0.507 nan 8.280 nan 0.000 0.468 22 F N -0.114 120.181 119.950 0.575 0.000 2.613 22 F HA 0.565 5.091 4.527 -0.002 0.000 0.310 22 F C -1.956 174.064 175.800 0.366 0.000 1.085 22 F CA -1.907 56.343 58.000 0.416 0.000 0.945 22 F CB 0.881 39.878 39.000 -0.006 0.000 1.298 22 F HN 0.388 nan 8.300 nan 0.000 0.455 23 Y N 3.263 123.688 120.300 0.208 0.000 2.336 23 Y HA 0.362 4.911 4.550 -0.002 0.000 0.335 23 Y C -0.285 175.590 175.900 -0.042 0.000 1.046 23 Y CA -0.669 57.428 58.100 -0.006 0.000 1.198 23 Y CB 0.576 39.091 38.460 0.093 0.000 1.182 23 Y HN 0.769 nan 8.280 nan 0.000 0.502 24 N N 5.163 123.403 118.700 -0.765 0.000 2.589 24 N HA 0.213 4.952 4.740 -0.002 0.000 0.232 24 N C 0.493 175.593 175.510 -0.685 0.000 1.015 24 N CA 0.499 53.258 53.050 -0.486 0.000 0.931 24 N CB 1.105 39.339 38.487 -0.420 0.000 1.150 24 N HN 0.918 nan 8.380 nan 0.000 0.512 25 A N 4.542 127.104 122.820 -0.431 0.000 1.892 25 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 25 A C 2.064 179.547 177.584 -0.168 0.000 1.188 25 A CA 1.442 53.325 52.037 -0.257 0.000 0.631 25 A CB -0.289 18.730 19.000 0.031 0.000 0.822 25 A HN 0.716 nan 8.150 nan 0.000 0.447 26 K N -0.835 119.501 120.400 -0.107 0.000 2.063 26 K HA -0.120 4.199 4.320 -0.002 0.000 0.208 26 K C 2.053 178.602 176.600 -0.085 0.000 1.048 26 K CA 1.354 57.603 56.287 -0.063 0.000 0.928 26 K CB -0.255 32.227 32.500 -0.029 0.000 0.713 26 K HN 0.481 nan 8.250 nan 0.000 0.442 27 A N -0.026 122.711 122.820 -0.139 0.000 2.195 27 A HA 0.194 4.513 4.320 -0.002 0.000 0.210 27 A C 1.187 178.680 177.584 -0.151 0.000 1.165 27 A CA 0.702 52.664 52.037 -0.125 0.000 0.806 27 A CB -0.034 18.890 19.000 -0.126 0.000 0.847 27 A HN 0.385 nan 8.150 nan 0.000 0.482 28 G N -0.723 107.926 108.800 -0.251 0.000 2.314 28 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.292 28 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.292 28 G C -0.239 174.587 174.900 -0.123 0.000 1.059 28 G CA 0.705 45.702 45.100 -0.172 0.000 0.982 28 G HN 0.614 nan 8.290 nan 0.000 0.505 29 L N -1.621 119.402 121.223 -0.333 0.000 2.540 29 L HA 0.513 4.852 4.340 -0.002 0.000 0.256 29 L C -0.095 176.630 176.870 -0.241 0.000 1.001 29 L CA -0.639 54.113 54.840 -0.146 0.000 0.843 29 L CB 2.063 44.043 42.059 -0.131 0.000 1.436 29 L HN 0.216 nan 8.230 nan 0.000 0.410 30 c N 1.252 119.814 118.600 -0.063 0.000 2.365 30 c HA 0.651 5.220 4.570 -0.002 0.000 0.351 30 c C 0.182 174.212 174.090 -0.101 0.000 1.240 30 c CA -0.346 55.942 56.329 -0.069 0.000 2.062 30 c CB 1.286 43.838 42.510 0.069 0.000 2.387 30 c HN 0.680 nan 8.230 nan 0.000 0.537 31 Q N 0.224 119.866 119.800 -0.264 0.000 2.605 31 Q HA 0.557 4.896 4.340 -0.002 0.000 0.296 31 Q C -0.478 175.594 176.000 0.120 0.000 1.056 31 Q CA -0.605 55.140 55.803 -0.095 0.000 0.778 31 Q CB 1.976 30.582 28.738 -0.220 0.000 1.497 31 Q HN 0.798 nan 8.270 nan 0.000 0.443 32 T N -1.352 113.306 114.554 0.174 0.000 2.902 32 T HA 0.765 5.114 4.350 -0.002 0.000 0.280 32 T C -0.478 174.498 174.700 0.460 0.000 0.992 32 T CA -0.491 61.678 62.100 0.115 0.000 1.015 32 T CB 0.528 69.347 68.868 -0.082 0.000 1.044 32 T HN 0.524 nan 8.240 nan 0.000 0.520 33 F N -1.694 118.307 119.950 0.085 0.000 2.719 33 F HA 0.625 5.151 4.527 -0.001 0.000 0.309 33 F C -1.951 173.856 175.800 0.011 0.000 1.138 33 F CA -1.688 56.347 58.000 0.059 0.000 0.943 33 F CB 0.699 39.690 39.000 -0.015 0.000 1.304 33 F HN 0.459 nan 8.300 nan 0.000 0.445 34 V N 3.628 123.495 119.914 -0.078 0.000 2.385 34 V HA 0.198 4.317 4.120 -0.002 0.000 0.269 34 V C -0.878 175.101 176.094 -0.192 0.000 1.043 34 V CA -0.388 61.804 62.300 -0.180 0.000 0.906 34 V CB 0.481 32.267 31.823 -0.060 0.000 0.995 34 V HN 0.732 nan 8.190 nan 0.000 0.467 35 Y N 3.763 123.779 120.300 -0.474 0.000 2.323 35 Y HA 0.589 5.139 4.550 -0.001 0.000 0.331 35 Y C 1.206 177.000 175.900 -0.177 0.000 1.092 35 Y CA -0.888 57.016 58.100 -0.327 0.000 1.150 35 Y CB 1.860 40.082 38.460 -0.396 0.000 1.200 35 Y HN 0.597 nan 8.280 nan 0.000 0.472 36 G N 2.109 110.583 108.800 -0.544 0.000 2.572 36 G HA2 0.257 4.216 3.960 -0.002 0.000 0.216 36 G HA3 0.257 4.216 3.960 -0.002 0.000 0.216 36 G C 1.007 175.506 174.900 -0.668 0.000 1.133 36 G CA 0.440 45.233 45.100 -0.511 0.000 0.791 36 G HN 1.627 nan 8.290 nan 0.000 0.538 37 G N -1.952 106.055 108.800 -1.321 0.000 2.211 37 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.201 37 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.201 37 G C 0.305 174.935 174.900 -0.450 0.000 0.997 37 G CA 0.277 44.920 45.100 -0.762 0.000 0.652 37 G HN 1.647 nan 8.290 nan 0.000 0.500 38 c N -2.663 115.681 118.600 -0.426 0.000 3.311 38 c HA 0.830 5.399 4.570 -0.002 0.000 0.325 38 c C 0.521 174.708 174.090 0.161 0.000 1.352 38 c CA -0.220 56.099 56.329 -0.016 0.000 1.308 38 c CB 1.351 43.838 42.510 -0.037 0.000 1.619 38 c HN 1.260 nan 8.230 nan 0.000 0.469 39 R N -0.214 120.409 120.500 0.205 0.000 3.422 39 R HA -0.021 4.318 4.340 -0.002 0.000 0.267 39 R C 0.340 176.877 176.300 0.394 0.000 1.074 39 R CA 1.077 57.330 56.100 0.256 0.000 0.718 39 R CB -2.100 28.368 30.300 0.280 0.000 1.157 39 R HN 1.890 nan 8.270 nan 0.000 0.440 40 A N 0.415 123.451 122.820 0.361 0.000 2.425 40 A HA 0.385 4.704 4.320 -0.002 0.000 0.242 40 A C 0.575 178.210 177.584 0.085 0.000 1.077 40 A CA 0.268 52.448 52.037 0.237 0.000 0.781 40 A CB 0.436 19.389 19.000 -0.077 0.000 1.020 40 A HN 0.285 nan 8.150 nan 0.000 0.494 41 K N -0.018 120.406 120.400 0.041 0.000 2.288 41 K HA 0.377 4.696 4.320 -0.002 0.000 0.234 41 K C 0.916 177.402 176.600 -0.191 0.000 1.037 41 K CA -1.058 55.175 56.287 -0.090 0.000 0.914 41 K CB 0.707 33.145 32.500 -0.104 0.000 1.197 41 K HN 0.594 nan 8.250 nan 0.000 0.471 42 R N 0.674 121.008 120.500 -0.277 0.000 2.120 42 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 42 R C 0.741 176.696 176.300 -0.575 0.000 1.123 42 R CA 0.882 56.636 56.100 -0.578 0.000 0.975 42 R CB -0.489 29.283 30.300 -0.880 0.000 0.866 42 R HN 0.466 nan 8.270 nan 0.000 0.446 43 N N 2.312 120.925 118.700 -0.146 0.000 3.050 43 N HA -0.041 4.698 4.740 -0.002 0.000 0.289 43 N C -1.215 174.293 175.510 -0.004 0.000 1.209 43 N CA 0.118 53.230 53.050 0.103 0.000 1.154 43 N CB -0.466 38.199 38.487 0.296 0.000 1.444 43 N HN 0.065 nan 8.380 nan 0.000 0.529 44 N N 2.474 120.987 118.700 -0.313 0.000 2.655 44 N HA 0.162 4.901 4.740 -0.002 0.000 0.277 44 N C -1.956 173.347 175.510 -0.345 0.000 1.177 44 N CA -0.272 52.738 53.050 -0.067 0.000 0.882 44 N CB 0.097 38.507 38.487 -0.129 0.000 1.481 44 N HN -0.029 nan 8.380 nan 0.000 0.547 45 F N 2.033 122.134 119.950 0.251 0.000 2.482 45 F HA 0.440 4.965 4.527 -0.002 0.000 0.331 45 F C 1.724 177.667 175.800 0.238 0.000 1.115 45 F CA -0.847 57.276 58.000 0.206 0.000 0.955 45 F CB 2.314 41.452 39.000 0.231 0.000 1.136 45 F HN 0.387 nan 8.300 nan 0.000 0.452 46 K N 0.952 121.536 120.400 0.306 0.000 2.217 46 K HA -0.026 4.293 4.320 -0.002 0.000 0.202 46 K C 0.508 177.300 176.600 0.322 0.000 1.051 46 K CA 0.743 57.179 56.287 0.249 0.000 0.952 46 K CB 0.198 32.784 32.500 0.144 0.000 0.736 46 K HN 0.518 nan 8.250 nan 0.000 0.453 47 S N -1.079 114.775 115.700 0.258 0.000 2.473 47 S HA 0.489 4.958 4.470 -0.002 0.000 0.307 47 S C 0.585 175.097 174.600 -0.147 0.000 1.094 47 S CA -0.406 57.835 58.200 0.068 0.000 1.070 47 S CB 1.809 65.029 63.200 0.033 0.000 1.019 47 S HN 0.256 nan 8.310 nan 0.000 0.480 48 A N 3.498 125.955 122.820 -0.605 0.000 1.933 48 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 48 A C 1.940 179.290 177.584 -0.389 0.000 1.175 48 A CA 1.802 53.334 52.037 -0.840 0.000 0.628 48 A CB -0.972 17.403 19.000 -1.042 0.000 0.814 48 A HN 1.005 nan 8.150 nan 0.000 0.444 49 E N 0.007 120.050 120.200 -0.262 0.000 2.058 49 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 49 E C 1.211 177.700 176.600 -0.184 0.000 0.997 49 E CA 1.591 57.885 56.400 -0.177 0.000 0.801 49 E CB -0.179 29.453 29.700 -0.114 0.000 0.746 49 E HN 0.542 nan 8.360 nan 0.000 0.450 50 D N 0.305 120.607 120.400 -0.162 0.000 2.144 50 D HA -0.163 4.476 4.640 -0.002 0.000 0.199 50 D C 2.011 178.015 176.300 -0.493 0.000 0.984 50 D CA 1.041 54.938 54.000 -0.171 0.000 0.834 50 D CB -0.806 40.009 40.800 0.026 0.000 0.955 50 D HN 0.272 nan 8.370 nan 0.000 0.465 51 c N 0.635 118.826 118.600 -0.683 0.000 2.413 51 c HA -0.147 4.422 4.570 -0.002 0.000 0.278 51 c C 2.543 176.295 174.090 -0.564 0.000 1.224 51 c CA 0.656 56.342 56.329 -1.071 0.000 1.732 51 c CB -0.863 41.381 42.510 -0.443 0.000 2.050 51 c HN 0.233 nan 8.230 nan 0.000 0.463 52 M N 0.238 119.646 119.600 -0.319 0.000 2.279 52 M HA -0.060 4.419 4.480 -0.002 0.000 0.264 52 M C 2.252 178.421 176.300 -0.219 0.000 1.062 52 M CA 1.347 56.522 55.300 -0.208 0.000 1.099 52 M CB -1.448 31.076 32.600 -0.127 0.000 1.394 52 M HN 0.535 nan 8.290 nan 0.000 0.426 53 R N -0.854 119.513 120.500 -0.222 0.000 2.093 53 R HA -0.063 4.276 4.340 -0.002 0.000 0.224 53 R C 1.849 178.048 176.300 -0.168 0.000 1.101 53 R CA 1.601 57.603 56.100 -0.163 0.000 0.979 53 R CB 0.064 30.293 30.300 -0.118 0.000 0.877 53 R HN 0.256 nan 8.270 nan 0.000 0.441 54 T N -0.711 113.718 114.554 -0.208 0.000 2.812 54 T HA -0.079 4.270 4.350 -0.002 0.000 0.264 54 T C 1.713 176.288 174.700 -0.210 0.000 1.042 54 T CA 1.174 63.203 62.100 -0.119 0.000 1.140 54 T CB -0.028 68.863 68.868 0.037 0.000 0.870 54 T HN 0.355 nan 8.240 nan 0.000 0.445 55 c N 0.795 119.184 118.600 -0.352 0.000 2.935 55 c HA 0.482 5.051 4.570 -0.002 0.000 0.308 55 c C 1.898 175.486 174.090 -0.836 0.000 1.263 55 c CA -1.123 54.852 56.329 -0.590 0.000 1.738 55 c CB -0.906 41.230 42.510 -0.623 0.000 2.237 55 c HN 0.606 nan 8.230 nan 0.000 0.600 56 G N 0.000 108.482 108.800 -0.530 0.000 0.000 56 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 56 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 56 G CA 0.000 44.898 45.100 -0.336 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000