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 2ijo_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 0.000 176.150 176.300 -0.251 0.000 0.893 1 R CA 0.000 55.971 56.100 -0.215 0.000 0.921 1 R CB 0.000 30.131 30.300 -0.281 0.000 0.687 2 P HA 0.095 nan 4.420 nan 0.000 0.269 2 P C -0.311 176.685 177.300 -0.507 0.000 1.215 2 P CA -0.186 62.603 63.100 -0.519 0.000 0.780 2 P CB 0.581 31.682 31.700 -0.997 0.000 0.898 3 D N 1.075 121.288 120.400 -0.311 0.000 2.178 3 D HA -0.218 4.410 4.640 -0.019 0.000 0.201 3 D C 1.317 177.568 176.300 -0.081 0.000 0.980 3 D CA 1.027 54.942 54.000 -0.142 0.000 0.842 3 D CB -1.073 39.707 40.800 -0.034 0.000 0.948 3 D HN 0.483 nan 8.370 nan 0.000 0.472 4 F N 0.165 120.143 119.950 0.046 0.000 2.583 4 F HA 0.097 4.610 4.527 -0.022 0.000 0.297 4 F C 1.436 177.306 175.800 0.117 0.000 1.131 4 F CA -0.807 57.227 58.000 0.057 0.000 1.467 4 F CB -1.224 37.796 39.000 0.033 0.000 1.097 4 F HN 0.009 nan 8.300 nan 0.000 0.586 5 c N 0.915 119.484 118.600 -0.053 0.000 2.491 5 c HA 0.120 4.679 4.570 -0.019 0.000 0.277 5 c C 2.531 176.795 174.090 0.291 0.000 1.455 5 c CA 0.331 56.752 56.329 0.152 0.000 1.758 5 c CB -1.594 40.825 42.510 -0.150 0.000 1.745 5 c HN 0.622 nan 8.230 nan 0.000 0.558 6 L N 0.699 122.029 121.223 0.179 0.000 2.513 6 L HA 0.086 4.415 4.340 -0.019 0.000 0.222 6 L C 1.194 178.155 176.870 0.152 0.000 1.096 6 L CA 0.279 55.217 54.840 0.163 0.000 0.857 6 L CB -0.393 41.721 42.059 0.092 0.000 1.026 6 L HN 0.472 nan 8.230 nan 0.000 0.469 7 E N 2.205 122.505 120.200 0.167 0.000 2.373 7 E HA 0.181 4.520 4.350 -0.019 0.000 0.267 7 E C -2.333 174.326 176.600 0.099 0.000 1.032 7 E CA -1.921 54.546 56.400 0.112 0.000 0.889 7 E CB -0.010 29.750 29.700 0.100 0.000 0.984 7 E HN -0.043 nan 8.360 nan 0.000 0.425 8 P HA 0.100 nan 4.420 nan 0.000 0.272 8 P C -2.275 174.886 177.300 -0.232 0.000 1.223 8 P CA -1.260 61.796 63.100 -0.073 0.000 0.784 8 P CB -0.037 31.623 31.700 -0.066 0.000 0.923 9 P HA 0.042 nan 4.420 nan 0.000 0.269 9 P C -1.249 175.769 177.300 -0.470 0.000 1.209 9 P CA 0.375 62.863 63.100 -1.020 0.000 0.776 9 P CB 0.235 30.688 31.700 -2.078 0.000 0.876 10 Y N 1.028 121.068 120.300 -0.434 0.000 2.326 10 Y HA 0.251 4.792 4.550 -0.016 0.000 0.329 10 Y C 1.197 177.228 175.900 0.217 0.000 0.973 10 Y CA -0.193 57.863 58.100 -0.074 0.000 1.162 10 Y CB 1.425 39.865 38.460 -0.033 0.000 1.147 10 Y HN 0.263 nan 8.280 nan 0.000 0.456 11 T N 3.623 118.062 114.554 -0.192 0.000 2.851 11 T HA 0.313 4.651 4.350 -0.019 0.000 0.262 11 T C 0.682 175.202 174.700 -0.299 0.000 1.043 11 T CA 1.404 63.464 62.100 -0.067 0.000 1.140 11 T CB -0.680 68.138 68.868 -0.084 0.000 0.872 11 T HN 1.181 nan 8.240 nan 0.000 0.446 12 G N 1.459 109.742 108.800 -0.863 0.000 2.710 12 G HA2 -0.098 3.850 3.960 -0.019 0.000 0.668 12 G HA3 -0.098 3.850 3.960 -0.019 0.000 0.668 12 G C -2.222 172.509 174.900 -0.282 0.000 1.320 12 G CA -0.293 44.438 45.100 -0.615 0.000 0.860 12 G HN 0.165 nan 8.290 nan 0.000 0.538 13 P HA 0.257 nan 4.420 nan 0.000 0.255 13 P C 0.584 177.834 177.300 -0.082 0.000 1.248 13 P CA 0.369 63.425 63.100 -0.073 0.000 0.807 13 P CB 0.072 31.765 31.700 -0.010 0.000 1.150 14 c N 0.937 119.465 118.600 -0.120 0.000 2.351 14 c HA 0.390 4.948 4.570 -0.019 0.000 0.359 14 c C 1.372 175.378 174.090 -0.140 0.000 1.193 14 c CA -0.489 55.765 56.329 -0.124 0.000 2.270 14 c CB 1.279 43.702 42.510 -0.145 0.000 2.369 14 c HN 0.067 nan 8.230 nan 0.000 0.553 15 K N 1.096 121.427 120.400 -0.114 0.000 2.675 15 K HA 0.314 4.622 4.320 -0.019 0.000 0.213 15 K C 0.371 176.905 176.600 -0.110 0.000 1.074 15 K CA 0.085 56.310 56.287 -0.103 0.000 1.172 15 K CB -0.056 32.401 32.500 -0.072 0.000 0.927 15 K HN 0.729 nan 8.250 nan 0.000 0.471 16 A N 1.105 123.836 122.820 -0.148 0.000 2.257 16 A HA 0.530 4.838 4.320 -0.019 0.000 0.289 16 A C -0.193 177.303 177.584 -0.146 0.000 1.095 16 A CA -0.523 51.432 52.037 -0.138 0.000 0.836 16 A CB 0.610 19.513 19.000 -0.161 0.000 1.111 16 A HN 0.305 nan 8.150 nan 0.000 0.497 17 R N 0.853 121.285 120.500 -0.113 0.000 2.352 17 R HA 0.564 4.892 4.340 -0.019 0.000 0.304 17 R C -1.867 174.376 176.300 -0.094 0.000 1.104 17 R CA -0.139 55.900 56.100 -0.102 0.000 0.991 17 R CB 0.183 30.440 30.300 -0.071 0.000 1.140 17 R HN 0.630 nan 8.270 nan 0.000 0.540 18 I N 5.992 126.494 120.570 -0.113 0.000 2.420 18 I HA 0.287 4.445 4.170 -0.019 0.000 0.282 18 I C -0.077 175.978 176.117 -0.104 0.000 1.019 18 I CA -0.964 60.297 61.300 -0.065 0.000 1.130 18 I CB 1.591 39.587 38.000 -0.005 0.000 1.262 18 I HN 0.420 nan 8.210 nan 0.000 0.454 19 I N 6.575 127.085 120.570 -0.101 0.000 2.505 19 I HA 0.210 4.368 4.170 -0.019 0.000 0.287 19 I C 0.604 176.610 176.117 -0.184 0.000 1.104 19 I CA 0.326 61.521 61.300 -0.175 0.000 1.387 19 I CB -0.343 37.587 38.000 -0.118 0.000 1.404 19 I HN 0.539 nan 8.210 nan 0.000 0.528 20 R N 5.324 125.581 120.500 -0.405 0.000 2.960 20 R HA 0.564 4.893 4.340 -0.019 0.000 0.249 20 R C -1.217 175.025 176.300 -0.097 0.000 1.192 20 R CA -0.949 55.023 56.100 -0.213 0.000 1.035 20 R CB 1.406 31.479 30.300 -0.378 0.000 1.234 20 R HN 0.271 nan 8.270 nan 0.000 0.493 21 Y N 0.268 120.783 120.300 0.359 0.000 2.468 21 Y HA 0.497 5.077 4.550 0.050 0.000 0.342 21 Y C -0.018 176.383 175.900 0.835 0.000 1.021 21 Y CA -0.917 57.504 58.100 0.535 0.000 1.079 21 Y CB 1.408 40.052 38.460 0.306 0.000 1.226 21 Y HN 0.457 nan 8.280 nan 0.000 0.460 22 F N 0.336 120.660 119.950 0.624 0.000 2.613 22 F HA 0.610 5.108 4.527 -0.048 0.000 0.314 22 F C -1.811 174.208 175.800 0.364 0.000 1.075 22 F CA -2.099 56.183 58.000 0.471 0.000 0.945 22 F CB 0.893 39.936 39.000 0.071 0.000 1.310 22 F HN 0.401 nan 8.300 nan 0.000 0.467 23 Y N 2.877 123.239 120.300 0.102 0.000 2.336 23 Y HA 0.434 4.972 4.550 -0.019 0.000 0.335 23 Y C -0.686 175.124 175.900 -0.150 0.000 1.046 23 Y CA -0.550 57.489 58.100 -0.102 0.000 1.198 23 Y CB 0.720 39.195 38.460 0.025 0.000 1.182 23 Y HN 0.801 nan 8.280 nan 0.000 0.502 24 N N 4.874 123.046 118.700 -0.880 0.000 2.558 24 N HA 0.359 5.087 4.740 -0.019 0.000 0.242 24 N C 0.321 175.353 175.510 -0.797 0.000 0.979 24 N CA 0.289 52.980 53.050 -0.600 0.000 0.931 24 N CB 1.168 39.382 38.487 -0.455 0.000 1.122 24 N HN 0.832 nan 8.380 nan 0.000 0.508 25 A N 4.330 126.767 122.820 -0.638 0.000 1.873 25 A HA -0.216 4.093 4.320 -0.019 0.000 0.218 25 A C 1.909 179.365 177.584 -0.214 0.000 1.193 25 A CA 1.524 53.332 52.037 -0.383 0.000 0.629 25 A CB -0.487 18.495 19.000 -0.031 0.000 0.826 25 A HN 0.763 nan 8.150 nan 0.000 0.447 26 K N -0.726 119.594 120.400 -0.133 0.000 2.144 26 K HA -0.227 4.082 4.320 -0.019 0.000 0.209 26 K C 2.014 178.556 176.600 -0.095 0.000 1.047 26 K CA 1.534 57.775 56.287 -0.078 0.000 0.927 26 K CB -0.336 32.137 32.500 -0.045 0.000 0.716 26 K HN 0.515 nan 8.250 nan 0.000 0.454 27 A N -0.348 122.379 122.820 -0.154 0.000 2.147 27 A HA 0.214 4.522 4.320 -0.019 0.000 0.211 27 A C 1.671 179.168 177.584 -0.145 0.000 1.160 27 A CA 0.963 52.919 52.037 -0.135 0.000 0.781 27 A CB -0.075 18.835 19.000 -0.150 0.000 0.842 27 A HN 0.427 nan 8.150 nan 0.000 0.475 28 G N -1.201 107.468 108.800 -0.218 0.000 2.220 28 G HA2 -0.277 3.672 3.960 -0.019 0.000 0.269 28 G HA3 -0.277 3.672 3.960 -0.019 0.000 0.269 28 G C 0.276 175.130 174.900 -0.077 0.000 0.977 28 G CA 1.045 46.075 45.100 -0.116 0.000 0.634 28 G HN 1.389 nan 8.290 nan 0.000 0.539 29 L N -2.599 118.505 121.223 -0.198 0.000 2.235 29 L HA 0.947 5.276 4.340 -0.019 0.000 0.260 29 L C 0.443 177.187 176.870 -0.210 0.000 1.025 29 L CA -1.485 53.298 54.840 -0.095 0.000 0.836 29 L CB 0.989 43.015 42.059 -0.056 0.000 1.395 29 L HN 0.064 nan 8.230 nan 0.000 0.443 30 c N 0.100 118.659 118.600 -0.068 0.000 2.365 30 c HA 0.679 5.237 4.570 -0.019 0.000 0.351 30 c C -0.003 174.026 174.090 -0.102 0.000 1.240 30 c CA -0.170 56.101 56.329 -0.097 0.000 2.062 30 c CB 0.707 43.257 42.510 0.066 0.000 2.387 30 c HN 0.767 nan 8.230 nan 0.000 0.537 31 Q N 0.358 119.971 119.800 -0.313 0.000 2.433 31 Q HA 0.540 4.868 4.340 -0.019 0.000 0.279 31 Q C -0.414 175.622 176.000 0.060 0.000 1.105 31 Q CA -0.453 55.266 55.803 -0.141 0.000 0.815 31 Q CB 2.237 30.857 28.738 -0.197 0.000 1.403 31 Q HN 0.829 nan 8.270 nan 0.000 0.435 32 T N -1.063 113.496 114.554 0.008 0.000 2.913 32 T HA 0.682 5.021 4.350 -0.019 0.000 0.287 32 T C -0.399 174.492 174.700 0.318 0.000 1.008 32 T CA -0.436 61.599 62.100 -0.109 0.000 1.067 32 T CB 0.311 68.958 68.868 -0.368 0.000 0.996 32 T HN 0.472 nan 8.240 nan 0.000 0.513 33 F N -0.890 119.093 119.950 0.056 0.000 2.686 33 F HA 0.703 5.218 4.527 -0.021 0.000 0.311 33 F C -1.676 174.132 175.800 0.013 0.000 1.128 33 F CA -1.838 56.184 58.000 0.036 0.000 0.946 33 F CB 0.758 39.728 39.000 -0.050 0.000 1.336 33 F HN 0.432 nan 8.300 nan 0.000 0.457 34 V N 2.964 122.848 119.914 -0.049 0.000 2.385 34 V HA 0.191 4.300 4.120 -0.019 0.000 0.269 34 V C -0.974 175.038 176.094 -0.136 0.000 1.043 34 V CA -0.478 61.725 62.300 -0.161 0.000 0.906 34 V CB 0.474 32.264 31.823 -0.055 0.000 0.995 34 V HN 0.735 nan 8.190 nan 0.000 0.467 35 Y N 3.785 123.832 120.300 -0.423 0.000 2.326 35 Y HA 0.592 5.124 4.550 -0.030 0.000 0.337 35 Y C 1.180 177.000 175.900 -0.133 0.000 1.023 35 Y CA -1.082 56.877 58.100 -0.235 0.000 1.143 35 Y CB 1.718 40.008 38.460 -0.282 0.000 1.183 35 Y HN 0.619 nan 8.280 nan 0.000 0.485 36 G N 2.471 110.974 108.800 -0.495 0.000 2.744 36 G HA2 0.271 4.220 3.960 -0.019 0.000 0.211 36 G HA3 0.271 4.220 3.960 -0.019 0.000 0.211 36 G C 1.073 175.559 174.900 -0.689 0.000 1.143 36 G CA 0.408 45.212 45.100 -0.494 0.000 0.788 36 G HN 1.615 nan 8.290 nan 0.000 0.534 37 G N -1.699 106.231 108.800 -1.451 0.000 2.238 37 G HA2 -0.193 3.756 3.960 -0.019 0.000 0.217 37 G HA3 -0.193 3.756 3.960 -0.019 0.000 0.217 37 G C 0.402 175.038 174.900 -0.439 0.000 0.996 37 G CA 0.432 45.004 45.100 -0.880 0.000 0.632 37 G HN 1.575 nan 8.290 nan 0.000 0.503 38 c N -1.831 116.578 118.600 -0.319 0.000 2.888 38 c HA 0.889 5.447 4.570 -0.019 0.000 0.308 38 c C 0.664 174.892 174.090 0.230 0.000 1.213 38 c CA -0.336 56.024 56.329 0.051 0.000 1.461 38 c CB 1.987 44.494 42.510 -0.005 0.000 1.934 38 c HN 1.053 nan 8.230 nan 0.000 0.474 39 R N 0.090 120.745 120.500 0.260 0.000 3.527 39 R HA -0.127 4.202 4.340 -0.019 0.000 0.288 39 R C 0.386 176.910 176.300 0.372 0.000 1.146 39 R CA 1.106 57.377 56.100 0.284 0.000 0.778 39 R CB -2.136 28.371 30.300 0.346 0.000 1.289 39 R HN 1.679 nan 8.270 nan 0.000 0.454 40 A N 1.294 124.301 122.820 0.311 0.000 2.531 40 A HA 0.264 4.572 4.320 -0.019 0.000 0.236 40 A C 0.857 178.449 177.584 0.014 0.000 1.062 40 A CA 0.468 52.547 52.037 0.070 0.000 0.760 40 A CB 0.454 19.257 19.000 -0.329 0.000 0.995 40 A HN 0.131 nan 8.150 nan 0.000 0.501 41 K N 0.949 121.347 120.400 -0.004 0.000 2.240 41 K HA 0.371 4.679 4.320 -0.019 0.000 0.237 41 K C 1.040 177.512 176.600 -0.213 0.000 1.027 41 K CA -0.655 55.572 56.287 -0.100 0.000 0.937 41 K CB 0.559 33.011 32.500 -0.080 0.000 1.171 41 K HN 0.652 nan 8.250 nan 0.000 0.479 42 R N 0.443 120.760 120.500 -0.305 0.000 2.119 42 R HA -0.011 4.317 4.340 -0.019 0.000 0.222 42 R C 0.759 176.752 176.300 -0.512 0.000 1.088 42 R CA 0.643 56.370 56.100 -0.620 0.000 0.984 42 R CB -0.201 29.395 30.300 -1.173 0.000 0.884 42 R HN 0.363 nan 8.270 nan 0.000 0.447 43 N N 1.915 120.564 118.700 -0.086 0.000 3.103 43 N HA -0.045 4.683 4.740 -0.019 0.000 0.305 43 N C -1.292 174.300 175.510 0.136 0.000 1.232 43 N CA 0.209 53.389 53.050 0.216 0.000 1.190 43 N CB -0.428 38.267 38.487 0.347 0.000 1.461 43 N HN 0.080 nan 8.380 nan 0.000 0.538 44 N N 2.251 120.846 118.700 -0.174 0.000 2.572 44 N HA 0.212 4.941 4.740 -0.019 0.000 0.287 44 N C -1.888 173.442 175.510 -0.298 0.000 1.136 44 N CA -0.254 52.821 53.050 0.041 0.000 0.900 44 N CB 0.266 38.704 38.487 -0.081 0.000 1.484 44 N HN -0.057 nan 8.380 nan 0.000 0.526 45 F N 1.471 121.591 119.950 0.284 0.000 2.563 45 F HA 0.491 5.002 4.527 -0.028 0.000 0.316 45 F C 1.702 177.633 175.800 0.217 0.000 1.076 45 F CA -0.812 57.307 58.000 0.199 0.000 0.921 45 F CB 2.035 41.153 39.000 0.196 0.000 1.209 45 F HN 0.226 nan 8.300 nan 0.000 0.462 46 K N 0.258 120.838 120.400 0.301 0.000 2.288 46 K HA 0.029 4.337 4.320 -0.019 0.000 0.201 46 K C 0.198 176.917 176.600 0.199 0.000 1.048 46 K CA 0.903 57.324 56.287 0.222 0.000 0.956 46 K CB 0.097 32.675 32.500 0.129 0.000 0.746 46 K HN 0.679 nan 8.250 nan 0.000 0.461 47 S N -2.349 113.382 115.700 0.052 0.000 2.651 47 S HA 0.545 5.003 4.470 -0.019 0.000 0.279 47 S C 0.449 174.606 174.600 -0.739 0.000 1.148 47 S CA -0.578 57.398 58.200 -0.373 0.000 0.837 47 S CB 1.797 64.882 63.200 -0.191 0.000 1.138 47 S HN -0.022 nan 8.310 nan 0.000 0.478 48 A N 0.533 122.678 122.820 -1.124 0.000 1.968 48 A HA 0.093 4.402 4.320 -0.019 0.000 0.217 48 A C 1.749 179.132 177.584 -0.336 0.000 1.169 48 A CA 1.460 53.064 52.037 -0.723 0.000 0.638 48 A CB -1.038 17.672 19.000 -0.484 0.000 0.812 48 A HN 0.834 nan 8.150 nan 0.000 0.446 49 E N 0.867 120.906 120.200 -0.269 0.000 2.051 49 E HA -0.141 4.197 4.350 -0.019 0.000 0.192 49 E C 1.511 178.010 176.600 -0.168 0.000 0.991 49 E CA 1.430 57.728 56.400 -0.169 0.000 0.799 49 E CB -0.268 29.362 29.700 -0.116 0.000 0.748 49 E HN 0.536 nan 8.360 nan 0.000 0.449 50 D N -0.173 120.139 120.400 -0.146 0.000 2.144 50 D HA -0.162 4.466 4.640 -0.019 0.000 0.199 50 D C 2.012 178.090 176.300 -0.371 0.000 0.984 50 D CA 0.982 54.923 54.000 -0.097 0.000 0.834 50 D CB -0.466 40.393 40.800 0.098 0.000 0.955 50 D HN 0.240 nan 8.370 nan 0.000 0.465 51 c N 0.672 118.915 118.600 -0.596 0.000 2.453 51 c HA -0.098 4.461 4.570 -0.019 0.000 0.277 51 c C 2.611 176.333 174.090 -0.613 0.000 1.262 51 c CA 0.443 56.078 56.329 -1.156 0.000 1.718 51 c CB -0.839 41.332 42.510 -0.564 0.000 2.031 51 c HN 0.217 nan 8.230 nan 0.000 0.480 52 M N 0.391 119.797 119.600 -0.324 0.000 2.175 52 M HA -0.048 4.421 4.480 -0.019 0.000 0.264 52 M C 2.311 178.489 176.300 -0.203 0.000 1.063 52 M CA 1.446 56.624 55.300 -0.202 0.000 1.119 52 M CB -1.326 31.202 32.600 -0.120 0.000 1.377 52 M HN 0.468 nan 8.290 nan 0.000 0.415 53 R N -0.781 119.607 120.500 -0.187 0.000 2.096 53 R HA -0.102 4.226 4.340 -0.019 0.000 0.235 53 R C 2.034 178.255 176.300 -0.132 0.000 1.127 53 R CA 1.802 57.825 56.100 -0.128 0.000 0.968 53 R CB -0.412 29.837 30.300 -0.085 0.000 0.861 53 R HN 0.393 nan 8.270 nan 0.000 0.440 54 T N -0.877 113.568 114.554 -0.181 0.000 2.939 54 T HA -0.018 4.320 4.350 -0.019 0.000 0.254 54 T C 1.529 176.100 174.700 -0.215 0.000 1.041 54 T CA 0.709 62.742 62.100 -0.110 0.000 1.142 54 T CB 0.193 69.104 68.868 0.071 0.000 0.874 54 T HN 0.293 nan 8.240 nan 0.000 0.452 55 c N 2.178 120.553 118.600 -0.374 0.000 2.994 55 c HA 0.582 5.140 4.570 -0.019 0.000 0.284 55 c C 1.604 175.264 174.090 -0.717 0.000 1.404 55 c CA -1.613 54.338 56.329 -0.629 0.000 1.775 55 c CB -1.138 40.862 42.510 -0.850 0.000 2.458 55 c HN 0.568 nan 8.230 nan 0.000 0.593 56 G N 0.000 108.584 108.800 -0.360 0.000 0.000 56 G HA2 0.000 3.949 3.960 -0.019 0.000 0.000 56 G HA3 0.000 3.949 3.960 -0.019 0.000 0.000 56 G CA 0.000 44.979 45.100 -0.201 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000