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 3tgi_1_I 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 0.000 176.168 176.300 -0.220 0.000 0.893 1 R CA 0.000 55.988 56.100 -0.186 0.000 0.921 1 R CB 0.000 30.151 30.300 -0.249 0.000 0.687 2 P HA 0.060 nan 4.420 nan 0.000 0.267 2 P C -0.042 176.981 177.300 -0.462 0.000 1.200 2 P CA -0.074 62.767 63.100 -0.433 0.000 0.772 2 P CB 0.546 31.798 31.700 -0.747 0.000 0.855 3 D N 1.845 122.084 120.400 -0.270 0.000 2.178 3 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 3 D C 1.446 177.690 176.300 -0.092 0.000 0.980 3 D CA 1.256 55.178 54.000 -0.132 0.000 0.842 3 D CB -0.911 39.876 40.800 -0.021 0.000 0.948 3 D HN 0.518 nan 8.370 nan 0.000 0.472 4 F N 0.516 120.482 119.950 0.027 0.000 2.451 4 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 4 F C 1.924 177.775 175.800 0.085 0.000 1.101 4 F CA -0.454 57.565 58.000 0.033 0.000 1.436 4 F CB -1.210 37.796 39.000 0.010 0.000 1.074 4 F HN -0.022 nan 8.300 nan 0.000 0.553 5 c N 1.124 119.576 118.600 -0.246 0.000 2.456 5 c HA 0.098 4.668 4.570 -0.000 0.000 0.279 5 c C 2.453 176.654 174.090 0.185 0.000 1.427 5 c CA 0.369 56.699 56.329 0.001 0.000 1.778 5 c CB -1.470 40.870 42.510 -0.284 0.000 1.842 5 c HN 0.590 nan 8.230 nan 0.000 0.531 6 L N -0.160 121.122 121.223 0.099 0.000 2.607 6 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 6 L C 0.681 177.624 176.870 0.122 0.000 1.123 6 L CA 0.380 55.295 54.840 0.125 0.000 0.890 6 L CB -0.323 41.773 42.059 0.062 0.000 1.103 6 L HN 0.215 nan 8.230 nan 0.000 0.468 7 E N 1.851 122.130 120.200 0.132 0.000 2.343 7 E HA 0.258 4.608 4.350 -0.000 0.000 0.269 7 E C -2.119 174.537 176.600 0.094 0.000 1.047 7 E CA -2.065 54.393 56.400 0.097 0.000 0.874 7 E CB 0.546 30.298 29.700 0.086 0.000 1.033 7 E HN -0.074 nan 8.360 nan 0.000 0.409 8 P HA 0.169 nan 4.420 nan 0.000 0.272 8 P C -2.441 174.743 177.300 -0.194 0.000 1.230 8 P CA -1.282 61.787 63.100 -0.052 0.000 0.788 8 P CB -0.543 31.126 31.700 -0.052 0.000 0.949 9 P HA -0.001 nan 4.420 nan 0.000 0.265 9 P C -1.087 175.947 177.300 -0.443 0.000 1.193 9 P CA 0.404 62.940 63.100 -0.940 0.000 0.765 9 P CB 0.103 30.592 31.700 -2.018 0.000 0.823 10 Y N 2.025 122.095 120.300 -0.382 0.000 2.402 10 Y HA 0.207 4.757 4.550 0.000 0.000 0.332 10 Y C 1.407 177.434 175.900 0.213 0.000 0.960 10 Y CA 0.023 58.087 58.100 -0.059 0.000 1.228 10 Y CB 0.921 39.371 38.460 -0.016 0.000 1.120 10 Y HN 0.291 nan 8.280 nan 0.000 0.491 11 T N 3.861 118.341 114.554 -0.123 0.000 2.821 11 T HA 0.217 4.567 4.350 -0.000 0.000 0.267 11 T C 0.703 175.281 174.700 -0.203 0.000 1.046 11 T CA 1.432 63.539 62.100 0.013 0.000 1.139 11 T CB -0.740 68.096 68.868 -0.054 0.000 0.871 11 T HN 1.137 nan 8.240 nan 0.000 0.454 12 G N 1.322 109.664 108.800 -0.763 0.000 2.746 12 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.685 12 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.685 12 G C -2.077 172.647 174.900 -0.294 0.000 1.350 12 G CA -0.337 44.424 45.100 -0.565 0.000 0.837 12 G HN 0.137 nan 8.290 nan 0.000 0.564 13 P HA 0.147 nan 4.420 nan 0.000 0.227 13 P C 1.099 178.338 177.300 -0.101 0.000 1.161 13 P CA 0.749 63.794 63.100 -0.092 0.000 0.788 13 P CB 0.079 31.763 31.700 -0.026 0.000 0.822 14 c N 1.241 119.762 118.600 -0.131 0.000 2.657 14 c HA 0.168 4.738 4.570 -0.000 0.000 0.404 14 c C 1.519 175.514 174.090 -0.158 0.000 1.291 14 c CA -0.112 56.131 56.329 -0.143 0.000 2.218 14 c CB -0.224 42.179 42.510 -0.179 0.000 2.687 14 c HN 0.212 nan 8.230 nan 0.000 0.634 15 K N 1.364 121.689 120.400 -0.126 0.000 2.814 15 K HA 0.367 4.687 4.320 -0.000 0.000 0.213 15 K C 0.269 176.801 176.600 -0.113 0.000 1.113 15 K CA -0.062 56.158 56.287 -0.112 0.000 1.145 15 K CB 0.315 32.767 32.500 -0.079 0.000 0.948 15 K HN 0.725 nan 8.250 nan 0.000 0.464 16 A N 1.367 124.096 122.820 -0.151 0.000 2.242 16 A HA 0.441 4.761 4.320 -0.000 0.000 0.304 16 A C -0.252 177.249 177.584 -0.139 0.000 1.100 16 A CA -0.565 51.391 52.037 -0.135 0.000 0.860 16 A CB 0.614 19.521 19.000 -0.155 0.000 1.168 16 A HN 0.322 nan 8.150 nan 0.000 0.503 17 R N 0.876 121.310 120.500 -0.109 0.000 2.415 17 R HA 0.494 4.834 4.340 -0.000 0.000 0.292 17 R C -1.948 174.296 176.300 -0.094 0.000 1.295 17 R CA -0.100 55.941 56.100 -0.099 0.000 1.137 17 R CB 0.029 30.287 30.300 -0.071 0.000 1.135 17 R HN 0.649 nan 8.270 nan 0.000 0.560 18 I N 5.052 125.554 120.570 -0.113 0.000 2.389 18 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 18 I C 0.183 176.224 176.117 -0.127 0.000 0.999 18 I CA -0.855 60.399 61.300 -0.077 0.000 1.129 18 I CB 1.816 39.806 38.000 -0.016 0.000 1.288 18 I HN 0.291 nan 8.210 nan 0.000 0.444 19 I N 6.786 127.277 120.570 -0.132 0.000 2.452 19 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 19 I C 0.455 176.421 176.117 -0.252 0.000 1.079 19 I CA 0.084 61.253 61.300 -0.219 0.000 1.387 19 I CB -0.061 37.838 38.000 -0.168 0.000 1.404 19 I HN 0.527 nan 8.210 nan 0.000 0.522 20 R N 5.028 125.262 120.500 -0.443 0.000 2.888 20 R HA 0.518 4.858 4.340 -0.000 0.000 0.264 20 R C -1.262 174.974 176.300 -0.107 0.000 1.045 20 R CA -0.954 54.985 56.100 -0.268 0.000 0.962 20 R CB 1.695 31.777 30.300 -0.363 0.000 1.210 20 R HN 0.297 nan 8.270 nan 0.000 0.479 21 Y N 0.529 121.044 120.300 0.357 0.000 2.420 21 Y HA 0.486 5.036 4.550 -0.000 0.000 0.334 21 Y C 0.105 176.492 175.900 0.812 0.000 1.094 21 Y CA -0.567 57.845 58.100 0.521 0.000 1.126 21 Y CB 1.360 40.025 38.460 0.341 0.000 1.217 21 Y HN 0.468 nan 8.280 nan 0.000 0.462 22 F N 0.755 121.095 119.950 0.650 0.000 2.601 22 F HA 0.510 5.037 4.527 -0.000 0.000 0.309 22 F C -1.992 174.041 175.800 0.389 0.000 1.089 22 F CA -1.944 56.347 58.000 0.486 0.000 0.940 22 F CB 0.780 39.825 39.000 0.074 0.000 1.273 22 F HN 0.398 nan 8.300 nan 0.000 0.450 23 Y N 3.667 124.044 120.300 0.128 0.000 2.393 23 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 23 Y C -0.228 175.558 175.900 -0.190 0.000 1.029 23 Y CA -0.304 57.736 58.100 -0.100 0.000 1.239 23 Y CB 0.392 38.878 38.460 0.043 0.000 1.170 23 Y HN 0.769 nan 8.280 nan 0.000 0.515 24 N N 5.146 123.310 118.700 -0.893 0.000 2.558 24 N HA 0.214 4.954 4.740 -0.000 0.000 0.233 24 N C 0.440 175.540 175.510 -0.683 0.000 1.038 24 N CA 0.444 53.155 53.050 -0.565 0.000 0.934 24 N CB 1.108 39.300 38.487 -0.493 0.000 1.175 24 N HN 0.885 nan 8.380 nan 0.000 0.512 25 A N 4.363 126.965 122.820 -0.363 0.000 1.933 25 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 25 A C 2.010 179.527 177.584 -0.112 0.000 1.175 25 A CA 1.178 53.119 52.037 -0.160 0.000 0.628 25 A CB -0.354 18.730 19.000 0.140 0.000 0.814 25 A HN 0.710 nan 8.150 nan 0.000 0.444 26 K N -0.352 120.002 120.400 -0.077 0.000 2.209 26 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 26 K C 1.657 178.213 176.600 -0.072 0.000 1.048 26 K CA 1.287 57.548 56.287 -0.043 0.000 0.940 26 K CB -0.202 32.292 32.500 -0.011 0.000 0.729 26 K HN 0.405 nan 8.250 nan 0.000 0.451 27 A N -0.276 122.461 122.820 -0.139 0.000 2.252 27 A HA 0.266 4.586 4.320 -0.000 0.000 0.213 27 A C 1.190 178.671 177.584 -0.171 0.000 1.188 27 A CA 0.699 52.655 52.037 -0.135 0.000 0.863 27 A CB 0.207 19.123 19.000 -0.140 0.000 0.893 27 A HN 0.426 nan 8.150 nan 0.000 0.495 28 G N -1.253 107.386 108.800 -0.270 0.000 2.198 28 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.260 28 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.260 28 G C -0.228 174.518 174.900 -0.256 0.000 1.025 28 G CA 0.810 45.780 45.100 -0.218 0.000 0.769 28 G HN 1.120 nan 8.290 nan 0.000 0.507 29 L N -1.316 119.618 121.223 -0.482 0.000 2.491 29 L HA 0.808 5.148 4.340 -0.000 0.000 0.254 29 L C -0.292 176.341 176.870 -0.394 0.000 1.048 29 L CA -1.025 53.639 54.840 -0.293 0.000 0.855 29 L CB 1.684 43.648 42.059 -0.159 0.000 1.466 29 L HN 0.215 nan 8.230 nan 0.000 0.409 30 c N 1.697 120.202 118.600 -0.158 0.000 2.347 30 c HA 0.731 5.301 4.570 -0.000 0.000 0.353 30 c C -0.010 174.051 174.090 -0.048 0.000 1.273 30 c CA -0.403 55.860 56.329 -0.111 0.000 1.861 30 c CB 0.358 42.877 42.510 0.016 0.000 2.420 30 c HN 0.722 nan 8.230 nan 0.000 0.542 31 Q N 0.745 120.437 119.800 -0.181 0.000 2.552 31 Q HA 0.612 4.952 4.340 -0.000 0.000 0.289 31 Q C -0.325 175.810 176.000 0.224 0.000 1.097 31 Q CA -0.618 55.189 55.803 0.007 0.000 0.812 31 Q CB 1.921 30.602 28.738 -0.095 0.000 1.460 31 Q HN 0.775 nan 8.270 nan 0.000 0.452 32 T N -1.290 113.365 114.554 0.168 0.000 2.934 32 T HA 0.756 5.106 4.350 -0.000 0.000 0.283 32 T C -0.510 174.430 174.700 0.400 0.000 1.005 32 T CA -0.540 61.608 62.100 0.080 0.000 1.041 32 T CB 0.514 69.245 68.868 -0.228 0.000 1.042 32 T HN 0.510 nan 8.240 nan 0.000 0.505 33 F N -1.220 118.784 119.950 0.089 0.000 2.711 33 F HA 0.696 5.223 4.527 -0.000 0.000 0.313 33 F C -1.812 173.995 175.800 0.012 0.000 1.141 33 F CA -1.762 56.259 58.000 0.035 0.000 0.941 33 F CB 0.753 39.702 39.000 -0.086 0.000 1.349 33 F HN 0.437 nan 8.300 nan 0.000 0.464 34 V N 3.177 123.053 119.914 -0.064 0.000 2.385 34 V HA 0.195 4.315 4.120 -0.000 0.000 0.269 34 V C -0.913 175.088 176.094 -0.156 0.000 1.043 34 V CA -0.421 61.775 62.300 -0.172 0.000 0.906 34 V CB 0.395 32.186 31.823 -0.053 0.000 0.995 34 V HN 0.734 nan 8.190 nan 0.000 0.467 35 Y N 3.764 123.784 120.300 -0.467 0.000 2.323 35 Y HA 0.595 5.145 4.550 -0.000 0.000 0.331 35 Y C 1.218 177.036 175.900 -0.137 0.000 1.092 35 Y CA -0.820 57.124 58.100 -0.259 0.000 1.150 35 Y CB 1.866 40.126 38.460 -0.334 0.000 1.200 35 Y HN 0.595 nan 8.280 nan 0.000 0.472 36 G N 2.071 110.552 108.800 -0.531 0.000 2.598 36 G HA2 0.254 4.214 3.960 -0.000 0.000 0.215 36 G HA3 0.254 4.214 3.960 -0.000 0.000 0.215 36 G C 1.017 175.508 174.900 -0.681 0.000 1.131 36 G CA 0.436 45.227 45.100 -0.515 0.000 0.785 36 G HN 1.677 nan 8.290 nan 0.000 0.539 37 G N -1.924 106.063 108.800 -1.355 0.000 2.211 37 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.201 37 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.201 37 G C 0.306 174.950 174.900 -0.426 0.000 0.997 37 G CA 0.295 44.946 45.100 -0.748 0.000 0.652 37 G HN 1.623 nan 8.290 nan 0.000 0.500 38 c N -2.385 115.974 118.600 -0.402 0.000 3.239 38 c HA 0.829 5.399 4.570 -0.000 0.000 0.329 38 c C 0.515 174.739 174.090 0.222 0.000 1.252 38 c CA -0.431 55.918 56.329 0.033 0.000 1.323 38 c CB 1.236 43.736 42.510 -0.015 0.000 1.663 38 c HN 1.172 nan 8.230 nan 0.000 0.487 39 R N 0.226 120.874 120.500 0.247 0.000 3.267 39 R HA 0.002 4.342 4.340 -0.000 0.000 0.254 39 R C 0.369 176.895 176.300 0.376 0.000 0.993 39 R CA 0.915 57.166 56.100 0.251 0.000 0.670 39 R CB -1.627 28.816 30.300 0.239 0.000 1.125 39 R HN 1.616 nan 8.270 nan 0.000 0.434 40 A N 1.016 124.025 122.820 0.315 0.000 2.425 40 A HA 0.335 4.655 4.320 -0.000 0.000 0.242 40 A C 0.572 178.170 177.584 0.022 0.000 1.077 40 A CA 0.102 52.218 52.037 0.133 0.000 0.781 40 A CB 0.482 19.325 19.000 -0.261 0.000 1.020 40 A HN 0.320 nan 8.150 nan 0.000 0.494 41 K N 0.199 120.592 120.400 -0.011 0.000 2.240 41 K HA 0.329 4.649 4.320 -0.000 0.000 0.237 41 K C 0.956 177.422 176.600 -0.223 0.000 1.027 41 K CA -0.795 55.409 56.287 -0.139 0.000 0.937 41 K CB 0.798 33.208 32.500 -0.151 0.000 1.171 41 K HN 0.669 nan 8.250 nan 0.000 0.479 42 R N 0.515 120.830 120.500 -0.309 0.000 2.148 42 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 42 R C 0.752 176.772 176.300 -0.468 0.000 1.088 42 R CA 0.632 56.390 56.100 -0.570 0.000 0.985 42 R CB -0.166 29.480 30.300 -1.089 0.000 0.880 42 R HN 0.366 nan 8.270 nan 0.000 0.451 43 N N 1.950 120.595 118.700 -0.092 0.000 3.178 43 N HA -0.041 4.699 4.740 -0.000 0.000 0.300 43 N C -1.342 174.145 175.510 -0.038 0.000 1.242 43 N CA 0.151 53.272 53.050 0.118 0.000 1.192 43 N CB -0.319 38.358 38.487 0.317 0.000 1.463 43 N HN 0.069 nan 8.380 nan 0.000 0.539 44 N N 2.068 120.491 118.700 -0.461 0.000 2.599 44 N HA 0.181 4.921 4.740 -0.000 0.000 0.283 44 N C -1.858 173.358 175.510 -0.489 0.000 1.160 44 N CA -0.251 52.690 53.050 -0.181 0.000 0.869 44 N CB 0.193 38.578 38.487 -0.170 0.000 1.448 44 N HN -0.044 nan 8.380 nan 0.000 0.535 45 F N 1.348 121.454 119.950 0.260 0.000 2.561 45 F HA 0.497 5.024 4.527 -0.000 0.000 0.321 45 F C 1.679 177.616 175.800 0.230 0.000 1.065 45 F CA -0.817 57.303 58.000 0.200 0.000 0.934 45 F CB 2.028 41.149 39.000 0.201 0.000 1.215 45 F HN 0.215 nan 8.300 nan 0.000 0.471 46 K N 0.189 120.789 120.400 0.334 0.000 2.418 46 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 46 K C -0.158 176.630 176.600 0.313 0.000 1.035 46 K CA 0.437 56.882 56.287 0.264 0.000 1.003 46 K CB 0.235 32.828 32.500 0.155 0.000 0.793 46 K HN 0.654 nan 8.250 nan 0.000 0.494 47 S N -2.284 113.561 115.700 0.242 0.000 2.556 47 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 47 S C 0.404 174.727 174.600 -0.461 0.000 1.135 47 S CA -0.657 57.491 58.200 -0.086 0.000 0.858 47 S CB 1.835 65.003 63.200 -0.053 0.000 1.114 47 S HN -0.025 nan 8.310 nan 0.000 0.468 48 A N 1.492 123.698 122.820 -1.022 0.000 1.969 48 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 48 A C 2.070 179.418 177.584 -0.393 0.000 1.169 48 A CA 1.434 52.974 52.037 -0.828 0.000 0.635 48 A CB -0.843 17.703 19.000 -0.757 0.000 0.810 48 A HN 0.927 nan 8.150 nan 0.000 0.445 49 E N 0.383 120.409 120.200 -0.290 0.000 2.077 49 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 49 E C 1.083 177.570 176.600 -0.189 0.000 0.989 49 E CA 1.461 57.749 56.400 -0.187 0.000 0.800 49 E CB -0.676 28.950 29.700 -0.124 0.000 0.746 49 E HN 0.487 nan 8.360 nan 0.000 0.452 50 D N 0.630 120.927 120.400 -0.171 0.000 2.178 50 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 50 D C 2.032 178.059 176.300 -0.455 0.000 0.974 50 D CA 0.890 54.805 54.000 -0.142 0.000 0.841 50 D CB -0.339 40.490 40.800 0.047 0.000 0.953 50 D HN 0.265 nan 8.370 nan 0.000 0.478 51 c N 0.083 118.254 118.600 -0.715 0.000 2.453 51 c HA -0.079 4.491 4.570 -0.000 0.000 0.277 51 c C 2.472 176.144 174.090 -0.696 0.000 1.262 51 c CA 0.502 56.008 56.329 -1.371 0.000 1.718 51 c CB -0.890 41.224 42.510 -0.660 0.000 2.031 51 c HN 0.252 nan 8.230 nan 0.000 0.480 52 M N 0.653 120.033 119.600 -0.368 0.000 2.229 52 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 52 M C 2.297 178.469 176.300 -0.213 0.000 1.063 52 M CA 1.466 56.637 55.300 -0.215 0.000 1.114 52 M CB -1.439 31.080 32.600 -0.135 0.000 1.387 52 M HN 0.595 nan 8.290 nan 0.000 0.420 53 R N -0.570 119.803 120.500 -0.210 0.000 2.090 53 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 53 R C 1.752 177.973 176.300 -0.132 0.000 1.110 53 R CA 1.872 57.887 56.100 -0.141 0.000 0.973 53 R CB -0.146 30.094 30.300 -0.099 0.000 0.869 53 R HN 0.218 nan 8.270 nan 0.000 0.440 54 T N -0.674 113.781 114.554 -0.165 0.000 2.851 54 T HA -0.025 4.325 4.350 -0.000 0.000 0.262 54 T C 1.539 176.166 174.700 -0.121 0.000 1.043 54 T CA 1.133 63.208 62.100 -0.042 0.000 1.140 54 T CB 0.031 69.004 68.868 0.176 0.000 0.872 54 T HN 0.357 nan 8.240 nan 0.000 0.446 55 c N 1.397 119.826 118.600 -0.286 0.000 3.038 55 c HA 0.497 5.067 4.570 -0.000 0.000 0.279 55 c C 1.868 175.512 174.090 -0.744 0.000 1.276 55 c CA -1.429 54.592 56.329 -0.513 0.000 1.697 55 c CB -1.127 41.062 42.510 -0.535 0.000 2.032 55 c HN 0.610 nan 8.230 nan 0.000 0.636 56 G N 0.000 108.543 108.800 -0.428 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 44.934 45.100 -0.277 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000