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_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 0.000 176.154 176.300 -0.243 0.000 0.893 1 R CA 0.000 55.969 56.100 -0.218 0.000 0.921 1 R CB 0.000 30.127 30.300 -0.289 0.000 0.687 2 P HA 0.043 nan 4.420 nan 0.000 0.267 2 P C -0.166 176.872 177.300 -0.437 0.000 1.201 2 P CA -0.026 62.809 63.100 -0.442 0.000 0.775 2 P CB 0.562 31.772 31.700 -0.816 0.000 0.854 3 D N 0.314 120.562 120.400 -0.254 0.000 2.178 3 D HA -0.139 4.498 4.640 -0.004 0.000 0.202 3 D C 1.440 177.703 176.300 -0.063 0.000 0.974 3 D CA 0.757 54.687 54.000 -0.117 0.000 0.841 3 D CB -0.300 40.486 40.800 -0.024 0.000 0.953 3 D HN 0.467 nan 8.370 nan 0.000 0.478 4 F N -0.387 119.591 119.950 0.045 0.000 2.333 4 F HA -0.047 4.478 4.527 -0.003 0.000 0.300 4 F C 1.869 177.734 175.800 0.107 0.000 1.083 4 F CA 0.003 58.035 58.000 0.052 0.000 1.395 4 F CB -1.432 37.586 39.000 0.030 0.000 1.056 4 F HN -0.012 nan 8.300 nan 0.000 0.529 5 c N 1.001 119.543 118.600 -0.096 0.000 2.466 5 c HA 0.003 4.570 4.570 -0.004 0.000 0.283 5 c C 2.377 176.632 174.090 0.276 0.000 1.472 5 c CA 0.164 56.584 56.329 0.152 0.000 1.765 5 c CB -1.527 40.918 42.510 -0.108 0.000 1.724 5 c HN 0.503 nan 8.230 nan 0.000 0.560 6 L N 0.339 121.665 121.223 0.171 0.000 2.554 6 L HA 0.199 4.537 4.340 -0.004 0.000 0.225 6 L C 1.094 178.049 176.870 0.142 0.000 1.104 6 L CA 0.788 55.721 54.840 0.157 0.000 0.866 6 L CB -0.988 41.126 42.059 0.091 0.000 1.047 6 L HN 0.426 nan 8.230 nan 0.000 0.468 7 E N 1.842 122.135 120.200 0.156 0.000 2.398 7 E HA 0.113 4.460 4.350 -0.004 0.000 0.263 7 E C -2.033 174.615 176.600 0.079 0.000 1.046 7 E CA -1.510 54.950 56.400 0.100 0.000 0.908 7 E CB 0.259 30.015 29.700 0.092 0.000 0.963 7 E HN 0.092 nan 8.360 nan 0.000 0.431 8 P HA 0.170 nan 4.420 nan 0.000 0.278 8 P C -2.540 174.610 177.300 -0.250 0.000 1.258 8 P CA -1.693 61.348 63.100 -0.099 0.000 0.811 8 P CB 0.033 31.681 31.700 -0.087 0.000 1.063 9 P HA 0.051 nan 4.420 nan 0.000 0.268 9 P C -1.260 175.754 177.300 -0.477 0.000 1.205 9 P CA 0.350 62.865 63.100 -0.975 0.000 0.771 9 P CB 0.216 30.719 31.700 -1.994 0.000 0.858 10 Y N 1.583 121.627 120.300 -0.427 0.000 2.338 10 Y HA 0.237 4.784 4.550 -0.004 0.000 0.328 10 Y C 1.238 177.246 175.900 0.179 0.000 0.965 10 Y CA -0.147 57.896 58.100 -0.096 0.000 1.208 10 Y CB 1.198 39.633 38.460 -0.042 0.000 1.132 10 Y HN 0.263 nan 8.280 nan 0.000 0.469 11 T N 3.838 118.298 114.554 -0.158 0.000 2.857 11 T HA 0.245 4.592 4.350 -0.004 0.000 0.266 11 T C 0.734 175.259 174.700 -0.292 0.000 1.048 11 T CA 1.388 63.475 62.100 -0.022 0.000 1.139 11 T CB -0.744 68.091 68.868 -0.055 0.000 0.874 11 T HN 1.178 nan 8.240 nan 0.000 0.455 12 G N 1.558 109.796 108.800 -0.937 0.000 2.746 12 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.685 12 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.685 12 G C -1.953 172.747 174.900 -0.333 0.000 1.350 12 G CA -0.325 44.335 45.100 -0.733 0.000 0.837 12 G HN 0.136 nan 8.290 nan 0.000 0.564 13 P HA 0.087 nan 4.420 nan 0.000 0.225 13 P C 1.228 178.466 177.300 -0.103 0.000 1.156 13 P CA 0.884 63.929 63.100 -0.092 0.000 0.787 13 P CB 0.012 31.699 31.700 -0.022 0.000 0.802 14 c N 1.430 119.949 118.600 -0.135 0.000 2.705 14 c HA 0.092 4.659 4.570 -0.004 0.000 0.382 14 c C 1.936 175.935 174.090 -0.152 0.000 1.322 14 c CA -0.078 56.164 56.329 -0.144 0.000 2.290 14 c CB 0.238 42.643 42.510 -0.176 0.000 2.650 14 c HN 0.236 nan 8.230 nan 0.000 0.695 15 K N 0.779 121.103 120.400 -0.126 0.000 2.374 15 K HA 0.368 4.685 4.320 -0.004 0.000 0.196 15 K C 0.477 177.008 176.600 -0.114 0.000 1.023 15 K CA 0.270 56.492 56.287 -0.107 0.000 1.103 15 K CB -0.476 31.978 32.500 -0.076 0.000 0.848 15 K HN 0.578 nan 8.250 nan 0.000 0.528 16 A N 1.926 124.657 122.820 -0.147 0.000 2.327 16 A HA 0.413 4.731 4.320 -0.004 0.000 0.255 16 A C -0.224 177.275 177.584 -0.142 0.000 1.099 16 A CA -0.489 51.467 52.037 -0.135 0.000 0.801 16 A CB 0.263 19.171 19.000 -0.154 0.000 1.062 16 A HN 0.283 nan 8.150 nan 0.000 0.496 17 R N 0.491 120.926 120.500 -0.109 0.000 2.585 17 R HA 0.341 4.679 4.340 -0.004 0.000 0.278 17 R C -1.680 174.567 176.300 -0.088 0.000 1.663 17 R CA -0.174 55.868 56.100 -0.096 0.000 1.592 17 R CB 0.333 30.592 30.300 -0.069 0.000 1.200 17 R HN 0.564 nan 8.270 nan 0.000 0.611 18 I N 1.715 122.224 120.570 -0.102 0.000 2.437 18 I HA 0.319 4.487 4.170 -0.004 0.000 0.298 18 I C 0.629 176.671 176.117 -0.124 0.000 0.984 18 I CA -0.579 60.676 61.300 -0.074 0.000 1.214 18 I CB 1.459 39.446 38.000 -0.021 0.000 1.365 18 I HN 0.233 nan 8.210 nan 0.000 0.469 19 I N 6.194 126.683 120.570 -0.135 0.000 2.474 19 I HA 0.324 4.492 4.170 -0.004 0.000 0.287 19 I C 0.147 176.077 176.117 -0.313 0.000 1.048 19 I CA -0.352 60.804 61.300 -0.241 0.000 1.383 19 I CB 0.271 38.153 38.000 -0.195 0.000 1.412 19 I HN 0.475 nan 8.210 nan 0.000 0.531 20 R N 4.800 124.974 120.500 -0.544 0.000 2.817 20 R HA 0.513 4.851 4.340 -0.004 0.000 0.268 20 R C -1.536 174.526 176.300 -0.397 0.000 1.027 20 R CA -1.050 54.787 56.100 -0.438 0.000 0.928 20 R CB 1.629 31.594 30.300 -0.558 0.000 1.228 20 R HN 0.325 nan 8.270 nan 0.000 0.469 21 Y N 0.529 121.014 120.300 0.308 0.000 2.457 21 Y HA 0.609 5.156 4.550 -0.004 0.000 0.333 21 Y C 0.195 176.562 175.900 0.779 0.000 1.119 21 Y CA -0.748 57.636 58.100 0.474 0.000 1.143 21 Y CB 1.340 39.975 38.460 0.292 0.000 1.230 21 Y HN 0.510 nan 8.280 nan 0.000 0.469 22 F N -0.249 120.067 119.950 0.610 0.000 2.631 22 F HA 0.533 5.057 4.527 -0.004 0.000 0.308 22 F C -1.992 174.038 175.800 0.383 0.000 1.097 22 F CA -1.894 56.392 58.000 0.475 0.000 0.952 22 F CB 0.852 39.924 39.000 0.119 0.000 1.307 22 F HN 0.392 nan 8.300 nan 0.000 0.450 23 Y N 3.500 123.943 120.300 0.238 0.000 2.365 23 Y HA 0.354 4.902 4.550 -0.005 0.000 0.340 23 Y C -0.219 175.671 175.900 -0.016 0.000 1.016 23 Y CA -0.557 57.552 58.100 0.016 0.000 1.196 23 Y CB 0.501 39.026 38.460 0.109 0.000 1.167 23 Y HN 0.770 nan 8.280 nan 0.000 0.509 24 N N 5.271 123.509 118.700 -0.769 0.000 2.558 24 N HA 0.190 4.927 4.740 -0.004 0.000 0.233 24 N C 0.539 175.665 175.510 -0.640 0.000 1.038 24 N CA 0.519 53.290 53.050 -0.466 0.000 0.934 24 N CB 1.103 39.348 38.487 -0.405 0.000 1.175 24 N HN 0.922 nan 8.380 nan 0.000 0.512 25 A N 4.183 126.781 122.820 -0.370 0.000 1.917 25 A HA -0.195 4.122 4.320 -0.004 0.000 0.219 25 A C 2.046 179.556 177.584 -0.122 0.000 1.182 25 A CA 1.481 53.409 52.037 -0.183 0.000 0.633 25 A CB -0.208 18.840 19.000 0.080 0.000 0.819 25 A HN 0.584 nan 8.150 nan 0.000 0.448 26 K N -0.343 120.008 120.400 -0.081 0.000 2.103 26 K HA 0.012 4.329 4.320 -0.004 0.000 0.207 26 K C 1.921 178.479 176.600 -0.071 0.000 1.048 26 K CA 1.490 57.749 56.287 -0.046 0.000 0.930 26 K CB -0.393 32.097 32.500 -0.017 0.000 0.716 26 K HN 0.458 nan 8.250 nan 0.000 0.444 27 A N -0.959 121.785 122.820 -0.128 0.000 2.147 27 A HA 0.296 4.613 4.320 -0.004 0.000 0.211 27 A C 1.165 178.664 177.584 -0.143 0.000 1.160 27 A CA 0.651 52.617 52.037 -0.119 0.000 0.781 27 A CB -0.243 18.680 19.000 -0.128 0.000 0.842 27 A HN 0.311 nan 8.150 nan 0.000 0.475 28 G N -0.738 107.916 108.800 -0.243 0.000 2.314 28 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.292 28 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.292 28 G C -0.282 174.539 174.900 -0.132 0.000 1.059 28 G CA 0.630 45.636 45.100 -0.157 0.000 0.982 28 G HN 0.676 nan 8.290 nan 0.000 0.505 29 L N -1.372 119.637 121.223 -0.358 0.000 2.582 29 L HA 0.487 4.825 4.340 -0.004 0.000 0.257 29 L C -0.000 176.703 176.870 -0.278 0.000 0.974 29 L CA -0.592 54.145 54.840 -0.173 0.000 0.851 29 L CB 1.988 43.964 42.059 -0.138 0.000 1.424 29 L HN 0.224 nan 8.230 nan 0.000 0.412 30 c N 1.693 120.240 118.600 -0.087 0.000 2.463 30 c HA 0.612 5.179 4.570 -0.004 0.000 0.380 30 c C 0.312 174.328 174.090 -0.124 0.000 1.264 30 c CA -0.306 55.967 56.329 -0.094 0.000 2.161 30 c CB 1.180 43.724 42.510 0.058 0.000 2.515 30 c HN 0.693 nan 8.230 nan 0.000 0.565 31 Q N 0.162 119.781 119.800 -0.301 0.000 2.683 31 Q HA 0.568 4.906 4.340 -0.004 0.000 0.302 31 Q C -0.494 175.555 176.000 0.081 0.000 1.042 31 Q CA -0.595 55.127 55.803 -0.135 0.000 0.773 31 Q CB 2.026 30.613 28.738 -0.253 0.000 1.508 31 Q HN 0.798 nan 8.270 nan 0.000 0.459 32 T N -1.359 113.286 114.554 0.152 0.000 2.927 32 T HA 0.791 5.138 4.350 -0.004 0.000 0.281 32 T C -0.545 174.411 174.700 0.428 0.000 0.998 32 T CA -0.545 61.611 62.100 0.093 0.000 1.019 32 T CB 0.610 69.406 68.868 -0.121 0.000 1.061 32 T HN 0.520 nan 8.240 nan 0.000 0.518 33 F N -1.446 118.561 119.950 0.095 0.000 2.693 33 F HA 0.667 5.192 4.527 -0.004 0.000 0.309 33 F C -1.921 173.888 175.800 0.014 0.000 1.129 33 F CA -1.667 56.370 58.000 0.062 0.000 0.948 33 F CB 0.769 39.759 39.000 -0.016 0.000 1.315 33 F HN 0.461 nan 8.300 nan 0.000 0.447 34 V N 3.350 123.260 119.914 -0.008 0.000 2.406 34 V HA 0.209 4.326 4.120 -0.004 0.000 0.272 34 V C -0.919 175.114 176.094 -0.102 0.000 1.043 34 V CA -0.426 61.798 62.300 -0.127 0.000 0.915 34 V CB 0.621 32.422 31.823 -0.037 0.000 0.988 34 V HN 0.739 nan 8.190 nan 0.000 0.466 35 Y N 3.669 123.731 120.300 -0.397 0.000 2.323 35 Y HA 0.599 5.147 4.550 -0.002 0.000 0.331 35 Y C 1.178 176.997 175.900 -0.136 0.000 1.092 35 Y CA -0.889 57.064 58.100 -0.246 0.000 1.150 35 Y CB 1.884 40.140 38.460 -0.340 0.000 1.200 35 Y HN 0.604 nan 8.280 nan 0.000 0.472 36 G N 2.050 110.531 108.800 -0.531 0.000 2.650 36 G HA2 0.271 4.229 3.960 -0.004 0.000 0.214 36 G HA3 0.271 4.229 3.960 -0.004 0.000 0.214 36 G C 1.010 175.512 174.900 -0.663 0.000 1.136 36 G CA 0.408 45.209 45.100 -0.498 0.000 0.789 36 G HN 1.641 nan 8.290 nan 0.000 0.536 37 G N -1.872 106.120 108.800 -1.347 0.000 2.211 37 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.201 37 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.201 37 G C 0.324 174.965 174.900 -0.432 0.000 0.997 37 G CA 0.305 44.938 45.100 -0.778 0.000 0.652 37 G HN 1.630 nan 8.290 nan 0.000 0.500 38 c N -2.601 115.765 118.600 -0.390 0.000 3.311 38 c HA 0.840 5.408 4.570 -0.004 0.000 0.325 38 c C 0.439 174.633 174.090 0.174 0.000 1.352 38 c CA -0.364 55.969 56.329 0.007 0.000 1.308 38 c CB 1.457 43.953 42.510 -0.023 0.000 1.619 38 c HN 1.254 nan 8.230 nan 0.000 0.469 39 R N -0.190 120.439 120.500 0.214 0.000 3.336 39 R HA 0.005 4.343 4.340 -0.004 0.000 0.260 39 R C 0.247 176.788 176.300 0.401 0.000 1.032 39 R CA 1.068 57.325 56.100 0.261 0.000 0.693 39 R CB -2.078 28.390 30.300 0.281 0.000 1.134 39 R HN 1.858 nan 8.270 nan 0.000 0.433 40 A N 0.452 123.477 122.820 0.342 0.000 2.386 40 A HA 0.453 4.771 4.320 -0.004 0.000 0.248 40 A C 0.520 178.147 177.584 0.071 0.000 1.082 40 A CA 0.119 52.289 52.037 0.222 0.000 0.789 40 A CB 0.490 19.438 19.000 -0.086 0.000 1.025 40 A HN 0.291 nan 8.150 nan 0.000 0.490 41 K N -0.014 120.401 120.400 0.025 0.000 2.245 41 K HA 0.375 4.692 4.320 -0.004 0.000 0.234 41 K C 0.889 177.362 176.600 -0.211 0.000 1.021 41 K CA -1.045 55.177 56.287 -0.108 0.000 0.898 41 K CB 0.794 33.218 32.500 -0.127 0.000 1.163 41 K HN 0.603 nan 8.250 nan 0.000 0.459 42 R N 0.636 120.954 120.500 -0.303 0.000 2.096 42 R HA -0.097 4.240 4.340 -0.004 0.000 0.235 42 R C 0.761 176.707 176.300 -0.590 0.000 1.127 42 R CA 0.904 56.633 56.100 -0.619 0.000 0.968 42 R CB -0.501 29.200 30.300 -0.998 0.000 0.861 42 R HN 0.471 nan 8.270 nan 0.000 0.440 43 N N 2.344 120.953 118.700 -0.153 0.000 3.178 43 N HA -0.052 4.685 4.740 -0.004 0.000 0.300 43 N C -1.171 174.352 175.510 0.022 0.000 1.242 43 N CA 0.128 53.247 53.050 0.115 0.000 1.192 43 N CB -0.527 38.146 38.487 0.310 0.000 1.463 43 N HN 0.080 nan 8.380 nan 0.000 0.539 44 N N 2.158 120.671 118.700 -0.313 0.000 2.599 44 N HA 0.162 4.899 4.740 -0.004 0.000 0.283 44 N C -1.958 173.312 175.510 -0.401 0.000 1.160 44 N CA -0.295 52.709 53.050 -0.076 0.000 0.869 44 N CB 0.101 38.524 38.487 -0.106 0.000 1.448 44 N HN -0.051 nan 8.380 nan 0.000 0.535 45 F N 2.136 122.230 119.950 0.241 0.000 2.482 45 F HA 0.437 4.961 4.527 -0.004 0.000 0.331 45 F C 1.718 177.655 175.800 0.227 0.000 1.115 45 F CA -0.860 57.256 58.000 0.194 0.000 0.955 45 F CB 2.297 41.428 39.000 0.217 0.000 1.136 45 F HN 0.405 nan 8.300 nan 0.000 0.452 46 K N 0.985 121.557 120.400 0.287 0.000 2.217 46 K HA -0.037 4.280 4.320 -0.004 0.000 0.202 46 K C 0.506 177.288 176.600 0.304 0.000 1.051 46 K CA 0.771 57.200 56.287 0.237 0.000 0.952 46 K CB 0.191 32.772 32.500 0.136 0.000 0.736 46 K HN 0.502 nan 8.250 nan 0.000 0.453 47 S N -0.974 114.871 115.700 0.241 0.000 2.478 47 S HA 0.480 4.947 4.470 -0.004 0.000 0.312 47 S C 0.567 175.057 174.600 -0.182 0.000 1.094 47 S CA -0.408 57.818 58.200 0.044 0.000 1.081 47 S CB 1.759 64.978 63.200 0.031 0.000 1.007 47 S HN 0.272 nan 8.310 nan 0.000 0.475 48 A N 3.706 126.134 122.820 -0.654 0.000 1.933 48 A HA -0.076 4.241 4.320 -0.004 0.000 0.218 48 A C 1.931 179.279 177.584 -0.393 0.000 1.175 48 A CA 1.856 53.382 52.037 -0.852 0.000 0.628 48 A CB -0.906 17.475 19.000 -1.032 0.000 0.814 48 A HN 0.997 nan 8.150 nan 0.000 0.444 49 E N 0.026 120.066 120.200 -0.266 0.000 2.058 49 E HA -0.266 4.081 4.350 -0.004 0.000 0.194 49 E C 1.210 177.700 176.600 -0.183 0.000 0.997 49 E CA 1.579 57.873 56.400 -0.178 0.000 0.801 49 E CB -0.199 29.433 29.700 -0.114 0.000 0.746 49 E HN 0.545 nan 8.360 nan 0.000 0.450 50 D N 0.372 120.676 120.400 -0.160 0.000 2.144 50 D HA -0.166 4.471 4.640 -0.004 0.000 0.199 50 D C 2.016 178.009 176.300 -0.511 0.000 0.984 50 D CA 1.053 54.954 54.000 -0.164 0.000 0.834 50 D CB -0.803 40.027 40.800 0.050 0.000 0.955 50 D HN 0.271 nan 8.370 nan 0.000 0.465 51 c N 0.601 118.759 118.600 -0.737 0.000 2.413 51 c HA -0.141 4.427 4.570 -0.004 0.000 0.278 51 c C 2.521 176.257 174.090 -0.589 0.000 1.224 51 c CA 0.645 56.272 56.329 -1.171 0.000 1.732 51 c CB -0.844 41.365 42.510 -0.501 0.000 2.050 51 c HN 0.229 nan 8.230 nan 0.000 0.463 52 M N 0.318 119.725 119.600 -0.322 0.000 2.374 52 M HA -0.042 4.436 4.480 -0.004 0.000 0.264 52 M C 2.228 178.403 176.300 -0.208 0.000 1.067 52 M CA 1.287 56.469 55.300 -0.197 0.000 1.103 52 M CB -1.452 31.077 32.600 -0.117 0.000 1.402 52 M HN 0.548 nan 8.290 nan 0.000 0.444 53 R N -0.825 119.546 120.500 -0.215 0.000 2.075 53 R HA -0.068 4.269 4.340 -0.004 0.000 0.226 53 R C 1.852 178.058 176.300 -0.157 0.000 1.114 53 R CA 1.695 57.703 56.100 -0.154 0.000 0.972 53 R CB -0.008 30.224 30.300 -0.112 0.000 0.869 53 R HN 0.230 nan 8.270 nan 0.000 0.437 54 T N -0.562 113.881 114.554 -0.186 0.000 2.812 54 T HA -0.084 4.263 4.350 -0.004 0.000 0.264 54 T C 1.702 176.289 174.700 -0.187 0.000 1.042 54 T CA 1.274 63.316 62.100 -0.097 0.000 1.140 54 T CB -0.042 68.871 68.868 0.075 0.000 0.870 54 T HN 0.378 nan 8.240 nan 0.000 0.445 55 c N 0.797 119.203 118.600 -0.323 0.000 3.019 55 c HA 0.485 5.052 4.570 -0.004 0.000 0.295 55 c C 1.865 175.446 174.090 -0.849 0.000 1.256 55 c CA -1.193 54.794 56.329 -0.570 0.000 1.706 55 c CB -0.917 41.252 42.510 -0.569 0.000 2.153 55 c HN 0.594 nan 8.230 nan 0.000 0.618 56 G N 0.000 108.495 108.800 -0.508 0.000 0.000 56 G HA2 0.000 3.957 3.960 -0.004 0.000 0.000 56 G HA3 0.000 3.957 3.960 -0.004 0.000 0.000 56 G CA 0.000 44.911 45.100 -0.314 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000