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 3ldj_1_C 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 0.000 176.138 176.300 -0.270 0.000 0.893 1 R CA 0.000 55.960 56.100 -0.233 0.000 0.921 1 R CB 0.000 30.116 30.300 -0.308 0.000 0.687 2 P HA 0.137 nan 4.420 nan 0.000 0.267 2 P C -0.295 176.716 177.300 -0.482 0.000 1.200 2 P CA -0.279 62.505 63.100 -0.526 0.000 0.772 2 P CB 0.545 31.562 31.700 -1.138 0.000 0.855 3 D N 0.629 120.877 120.400 -0.254 0.000 2.264 3 D HA -0.105 4.527 4.640 -0.013 0.000 0.208 3 D C 1.557 177.826 176.300 -0.052 0.000 0.966 3 D CA 0.870 54.800 54.000 -0.117 0.000 0.864 3 D CB -0.408 40.374 40.800 -0.029 0.000 0.933 3 D HN 0.488 nan 8.370 nan 0.000 0.499 4 F N 0.273 120.243 119.950 0.033 0.000 2.307 4 F HA -0.139 4.380 4.527 -0.014 0.000 0.301 4 F C 1.923 177.781 175.800 0.096 0.000 1.076 4 F CA -0.019 58.006 58.000 0.042 0.000 1.383 4 F CB -1.501 37.512 39.000 0.021 0.000 1.055 4 F HN -0.071 nan 8.300 nan 0.000 0.526 5 c N 1.317 119.848 118.600 -0.115 0.000 2.449 5 c HA 0.005 4.567 4.570 -0.013 0.000 0.283 5 c C 2.648 176.901 174.090 0.271 0.000 1.453 5 c CA 0.443 56.843 56.329 0.119 0.000 1.779 5 c CB -1.760 40.636 42.510 -0.190 0.000 1.779 5 c HN 0.602 nan 8.230 nan 0.000 0.546 6 L N 0.130 121.449 121.223 0.159 0.000 2.509 6 L HA 0.089 4.422 4.340 -0.013 0.000 0.222 6 L C 0.880 177.833 176.870 0.137 0.000 1.123 6 L CA 0.421 55.353 54.840 0.152 0.000 0.856 6 L CB -0.410 41.698 42.059 0.082 0.000 0.985 6 L HN 0.409 nan 8.230 nan 0.000 0.456 7 E N 2.226 122.516 120.200 0.150 0.000 2.384 7 E HA 0.071 4.414 4.350 -0.013 0.000 0.266 7 E C -2.015 174.600 176.600 0.026 0.000 1.012 7 E CA -1.701 54.746 56.400 0.078 0.000 0.901 7 E CB 0.312 30.057 29.700 0.076 0.000 0.967 7 E HN 0.018 nan 8.360 nan 0.000 0.435 8 P HA 0.067 nan 4.420 nan 0.000 0.272 8 P C -2.483 174.592 177.300 -0.375 0.000 1.230 8 P CA -1.258 61.722 63.100 -0.200 0.000 0.788 8 P CB -0.299 31.311 31.700 -0.151 0.000 0.949 9 P HA 0.004 nan 4.420 nan 0.000 0.266 9 P C -1.138 175.847 177.300 -0.525 0.000 1.195 9 P CA 0.473 62.906 63.100 -1.113 0.000 0.768 9 P CB 0.137 30.697 31.700 -1.900 0.000 0.838 10 Y N 1.535 121.536 120.300 -0.499 0.000 2.376 10 Y HA 0.238 4.786 4.550 -0.004 0.000 0.326 10 Y C 1.168 177.195 175.900 0.211 0.000 0.970 10 Y CA -0.154 57.883 58.100 -0.106 0.000 1.248 10 Y CB 1.031 39.459 38.460 -0.054 0.000 1.117 10 Y HN 0.252 nan 8.280 nan 0.000 0.476 11 T N 3.748 118.212 114.554 -0.150 0.000 2.857 11 T HA 0.248 4.591 4.350 -0.013 0.000 0.266 11 T C 0.866 175.414 174.700 -0.254 0.000 1.048 11 T CA 1.268 63.381 62.100 0.022 0.000 1.139 11 T CB -0.708 68.151 68.868 -0.014 0.000 0.874 11 T HN 1.148 nan 8.240 nan 0.000 0.455 12 G N 1.748 110.045 108.800 -0.838 0.000 2.828 12 G HA2 -0.137 3.816 3.960 -0.013 0.000 0.463 12 G HA3 -0.137 3.816 3.960 -0.013 0.000 0.463 12 G C -2.041 172.691 174.900 -0.280 0.000 1.394 12 G CA -0.268 44.458 45.100 -0.623 0.000 0.862 12 G HN 0.210 nan 8.290 nan 0.000 0.540 13 P HA 0.230 nan 4.420 nan 0.000 0.251 13 P C 0.859 178.102 177.300 -0.097 0.000 1.223 13 P CA 0.436 63.483 63.100 -0.088 0.000 0.796 13 P CB 0.134 31.817 31.700 -0.027 0.000 1.068 14 c N 1.442 119.961 118.600 -0.135 0.000 2.500 14 c HA 0.280 4.842 4.570 -0.013 0.000 0.367 14 c C 1.751 175.747 174.090 -0.155 0.000 1.283 14 c CA -0.335 55.909 56.329 -0.141 0.000 2.456 14 c CB 0.767 43.175 42.510 -0.170 0.000 2.457 14 c HN 0.169 nan 8.230 nan 0.000 0.632 15 K N 0.643 120.967 120.400 -0.127 0.000 2.373 15 K HA 0.245 4.557 4.320 -0.013 0.000 0.202 15 K C 0.548 177.082 176.600 -0.110 0.000 1.025 15 K CA 0.108 56.332 56.287 -0.104 0.000 1.115 15 K CB -0.538 31.918 32.500 -0.073 0.000 0.858 15 K HN 0.662 nan 8.250 nan 0.000 0.525 16 A N 1.596 124.329 122.820 -0.145 0.000 2.327 16 A HA 0.430 4.743 4.320 -0.013 0.000 0.255 16 A C -0.254 177.249 177.584 -0.135 0.000 1.099 16 A CA -0.183 51.774 52.037 -0.134 0.000 0.801 16 A CB 0.249 19.154 19.000 -0.160 0.000 1.062 16 A HN 0.163 nan 8.150 nan 0.000 0.496 17 R N 0.114 120.553 120.500 -0.101 0.000 2.494 17 R HA 0.468 4.800 4.340 -0.013 0.000 0.284 17 R C -1.380 174.871 176.300 -0.082 0.000 1.525 17 R CA 0.231 56.278 56.100 -0.088 0.000 1.460 17 R CB 0.574 30.836 30.300 -0.063 0.000 1.134 17 R HN 0.605 nan 8.270 nan 0.000 0.592 18 I N 3.079 123.593 120.570 -0.095 0.000 2.354 18 I HA 0.382 4.544 4.170 -0.013 0.000 0.292 18 I C 0.077 176.121 176.117 -0.122 0.000 0.989 18 I CA -0.798 60.465 61.300 -0.062 0.000 1.188 18 I CB 1.698 39.705 38.000 0.012 0.000 1.342 18 I HN 0.320 nan 8.210 nan 0.000 0.457 19 I N 7.046 127.542 120.570 -0.123 0.000 2.436 19 I HA 0.219 4.381 4.170 -0.013 0.000 0.289 19 I C 0.362 176.317 176.117 -0.270 0.000 1.083 19 I CA -0.023 61.145 61.300 -0.221 0.000 1.372 19 I CB -0.038 37.866 38.000 -0.159 0.000 1.408 19 I HN 0.491 nan 8.210 nan 0.000 0.516 20 R N 5.052 125.247 120.500 -0.508 0.000 2.930 20 R HA 0.572 4.904 4.340 -0.013 0.000 0.257 20 R C -1.426 174.681 176.300 -0.322 0.000 1.107 20 R CA -1.127 54.754 56.100 -0.365 0.000 0.999 20 R CB 1.647 31.660 30.300 -0.478 0.000 1.209 20 R HN 0.320 nan 8.270 nan 0.000 0.486 21 Y N 0.378 120.876 120.300 0.330 0.000 2.429 21 Y HA 0.495 5.040 4.550 -0.008 0.000 0.342 21 Y C -0.046 176.307 175.900 0.755 0.000 1.004 21 Y CA -0.814 57.569 58.100 0.471 0.000 1.075 21 Y CB 1.547 40.175 38.460 0.281 0.000 1.214 21 Y HN 0.472 nan 8.280 nan 0.000 0.455 22 F N 0.396 120.714 119.950 0.613 0.000 2.588 22 F HA 0.576 5.104 4.527 0.001 0.000 0.314 22 F C -1.743 174.285 175.800 0.380 0.000 1.069 22 F CA -1.990 56.285 58.000 0.458 0.000 0.931 22 F CB 0.832 39.868 39.000 0.060 0.000 1.260 22 F HN 0.413 nan 8.300 nan 0.000 0.465 23 Y N 3.209 123.681 120.300 0.287 0.000 2.359 23 Y HA 0.353 4.895 4.550 -0.013 0.000 0.334 23 Y C -0.361 175.594 175.900 0.092 0.000 1.058 23 Y CA -0.351 57.787 58.100 0.062 0.000 1.244 23 Y CB 0.542 39.084 38.460 0.137 0.000 1.187 23 Y HN 0.785 nan 8.280 nan 0.000 0.510 24 N N 5.100 123.368 118.700 -0.721 0.000 2.546 24 N HA 0.244 4.977 4.740 -0.013 0.000 0.238 24 N C 0.394 175.515 175.510 -0.649 0.000 0.984 24 N CA 0.414 53.232 53.050 -0.387 0.000 0.935 24 N CB 1.240 39.557 38.487 -0.282 0.000 1.122 24 N HN 0.911 nan 8.380 nan 0.000 0.510 25 A N 4.256 126.879 122.820 -0.328 0.000 1.892 25 A HA -0.233 4.080 4.320 -0.013 0.000 0.218 25 A C 2.036 179.570 177.584 -0.084 0.000 1.188 25 A CA 1.849 53.831 52.037 -0.093 0.000 0.631 25 A CB -0.417 18.669 19.000 0.143 0.000 0.822 25 A HN 0.683 nan 8.150 nan 0.000 0.447 26 K N 0.103 120.466 120.400 -0.061 0.000 2.044 26 K HA -0.077 4.236 4.320 -0.013 0.000 0.210 26 K C 1.791 178.354 176.600 -0.062 0.000 1.049 26 K CA 2.011 58.276 56.287 -0.037 0.000 0.927 26 K CB -0.532 31.960 32.500 -0.014 0.000 0.713 26 K HN 0.359 nan 8.250 nan 0.000 0.443 27 A N -0.655 122.096 122.820 -0.114 0.000 2.169 27 A HA 0.258 4.571 4.320 -0.013 0.000 0.212 27 A C 1.451 178.958 177.584 -0.127 0.000 1.153 27 A CA 0.763 52.734 52.037 -0.110 0.000 0.756 27 A CB -0.634 18.294 19.000 -0.119 0.000 0.813 27 A HN 0.601 nan 8.150 nan 0.000 0.471 28 G N -1.103 107.579 108.800 -0.196 0.000 2.249 28 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.273 28 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.273 28 G C -0.068 174.766 174.900 -0.110 0.000 1.036 28 G CA 0.953 45.989 45.100 -0.105 0.000 0.824 28 G HN 0.545 nan 8.290 nan 0.000 0.504 29 L N -1.899 119.137 121.223 -0.311 0.000 2.409 29 L HA 0.625 4.957 4.340 -0.013 0.000 0.255 29 L C 0.422 177.113 176.870 -0.299 0.000 1.027 29 L CA -1.328 53.404 54.840 -0.180 0.000 0.834 29 L CB 1.992 43.982 42.059 -0.115 0.000 1.426 29 L HN 0.143 nan 8.230 nan 0.000 0.411 30 c N 0.311 118.833 118.600 -0.131 0.000 2.398 30 c HA 0.639 5.202 4.570 -0.013 0.000 0.364 30 c C -0.066 173.940 174.090 -0.140 0.000 1.219 30 c CA -0.353 55.895 56.329 -0.136 0.000 2.312 30 c CB 1.200 43.725 42.510 0.024 0.000 2.428 30 c HN 0.676 nan 8.230 nan 0.000 0.564 31 Q N -0.033 119.599 119.800 -0.280 0.000 2.456 31 Q HA 0.452 4.784 4.340 -0.013 0.000 0.284 31 Q C -0.601 175.385 176.000 -0.023 0.000 1.061 31 Q CA -0.427 55.256 55.803 -0.199 0.000 0.799 31 Q CB 2.199 30.689 28.738 -0.413 0.000 1.445 31 Q HN 0.835 nan 8.270 nan 0.000 0.411 32 T N -0.865 113.686 114.554 -0.004 0.000 2.898 32 T HA 0.597 4.940 4.350 -0.013 0.000 0.301 32 T C -0.333 174.561 174.700 0.324 0.000 1.049 32 T CA -0.287 61.751 62.100 -0.103 0.000 1.095 32 T CB 0.181 68.912 68.868 -0.229 0.000 0.976 32 T HN 0.442 nan 8.240 nan 0.000 0.539 33 F N -0.769 119.221 119.950 0.066 0.000 2.685 33 F HA 0.713 5.226 4.527 -0.022 0.000 0.315 33 F C -1.703 174.119 175.800 0.036 0.000 1.126 33 F CA -1.950 56.108 58.000 0.098 0.000 0.950 33 F CB 0.754 39.824 39.000 0.116 0.000 1.360 33 F HN 0.428 nan 8.300 nan 0.000 0.469 34 V N 2.962 122.853 119.914 -0.040 0.000 2.364 34 V HA 0.255 4.367 4.120 -0.013 0.000 0.272 34 V C -0.999 175.036 176.094 -0.098 0.000 1.036 34 V CA -0.542 61.668 62.300 -0.149 0.000 0.880 34 V CB 0.548 32.347 31.823 -0.039 0.000 0.991 34 V HN 0.766 nan 8.190 nan 0.000 0.460 35 Y N 3.526 123.582 120.300 -0.407 0.000 2.334 35 Y HA 0.627 5.167 4.550 -0.016 0.000 0.328 35 Y C 1.170 176.997 175.900 -0.122 0.000 1.130 35 Y CA -0.688 57.280 58.100 -0.220 0.000 1.163 35 Y CB 1.993 40.259 38.460 -0.324 0.000 1.207 35 Y HN 0.591 nan 8.280 nan 0.000 0.471 36 G N 1.679 110.146 108.800 -0.556 0.000 2.880 36 G HA2 0.306 4.258 3.960 -0.013 0.000 0.209 36 G HA3 0.306 4.258 3.960 -0.013 0.000 0.209 36 G C 0.980 175.486 174.900 -0.657 0.000 1.157 36 G CA 0.262 45.070 45.100 -0.485 0.000 0.779 36 G HN 1.667 nan 8.290 nan 0.000 0.539 37 G N -1.602 106.391 108.800 -1.345 0.000 2.179 37 G HA2 -0.185 3.768 3.960 -0.013 0.000 0.220 37 G HA3 -0.185 3.768 3.960 -0.013 0.000 0.220 37 G C 0.357 174.999 174.900 -0.430 0.000 0.990 37 G CA 0.429 45.027 45.100 -0.837 0.000 0.646 37 G HN 1.510 nan 8.290 nan 0.000 0.517 38 c N -2.616 115.750 118.600 -0.390 0.000 2.994 38 c HA 0.886 5.448 4.570 -0.013 0.000 0.305 38 c C 0.834 175.043 174.090 0.198 0.000 1.251 38 c CA -0.212 56.124 56.329 0.012 0.000 1.478 38 c CB 1.528 44.028 42.510 -0.017 0.000 1.922 38 c HN 1.067 nan 8.230 nan 0.000 0.472 39 R N -0.006 120.641 120.500 0.245 0.000 3.654 39 R HA -0.092 4.240 4.340 -0.013 0.000 0.302 39 R C 0.464 176.997 176.300 0.388 0.000 1.166 39 R CA 0.757 57.023 56.100 0.276 0.000 0.810 39 R CB -1.723 28.755 30.300 0.296 0.000 1.323 39 R HN 1.581 nan 8.270 nan 0.000 0.478 40 A N 1.390 124.430 122.820 0.366 0.000 2.567 40 A HA 0.072 4.384 4.320 -0.013 0.000 0.240 40 A C 0.636 178.236 177.584 0.026 0.000 1.053 40 A CA 0.667 52.776 52.037 0.120 0.000 0.755 40 A CB 0.242 19.110 19.000 -0.219 0.000 0.978 40 A HN 0.281 nan 8.150 nan 0.000 0.507 41 K N 1.216 121.627 120.400 0.019 0.000 2.155 41 K HA 0.247 4.559 4.320 -0.013 0.000 0.237 41 K C 1.061 177.519 176.600 -0.237 0.000 1.040 41 K CA -0.515 55.700 56.287 -0.120 0.000 0.912 41 K CB 0.562 32.985 32.500 -0.128 0.000 1.137 41 K HN 0.690 nan 8.250 nan 0.000 0.498 42 R N 0.429 120.728 120.500 -0.336 0.000 2.193 42 R HA -0.041 4.292 4.340 -0.013 0.000 0.213 42 R C 0.646 176.589 176.300 -0.595 0.000 1.055 42 R CA 0.446 56.154 56.100 -0.653 0.000 0.995 42 R CB -0.090 29.495 30.300 -1.192 0.000 0.893 42 R HN 0.345 nan 8.270 nan 0.000 0.459 43 N N 1.891 120.493 118.700 -0.163 0.000 3.303 43 N HA -0.034 4.699 4.740 -0.013 0.000 0.304 43 N C -1.408 174.104 175.510 0.003 0.000 1.302 43 N CA 0.076 53.199 53.050 0.121 0.000 1.213 43 N CB -0.258 38.432 38.487 0.339 0.000 1.481 43 N HN 0.064 nan 8.380 nan 0.000 0.546 44 N N 1.925 120.355 118.700 -0.451 0.000 2.572 44 N HA 0.223 4.956 4.740 -0.013 0.000 0.287 44 N C -1.906 173.296 175.510 -0.514 0.000 1.136 44 N CA -0.229 52.735 53.050 -0.143 0.000 0.900 44 N CB 0.282 38.693 38.487 -0.126 0.000 1.484 44 N HN -0.048 nan 8.380 nan 0.000 0.526 45 F N 1.309 121.401 119.950 0.236 0.000 2.603 45 F HA 0.501 5.021 4.527 -0.012 0.000 0.317 45 F C 1.619 177.551 175.800 0.220 0.000 1.066 45 F CA -0.802 57.308 58.000 0.182 0.000 0.941 45 F CB 2.052 41.167 39.000 0.192 0.000 1.291 45 F HN 0.227 nan 8.300 nan 0.000 0.472 46 K N 0.101 120.708 120.400 0.344 0.000 2.305 46 K HA 0.103 4.415 4.320 -0.013 0.000 0.199 46 K C 0.144 176.919 176.600 0.291 0.000 1.047 46 K CA 0.650 57.096 56.287 0.264 0.000 0.976 46 K CB 0.264 32.855 32.500 0.152 0.000 0.765 46 K HN 0.640 nan 8.250 nan 0.000 0.474 47 S N -1.959 113.829 115.700 0.147 0.000 2.618 47 S HA 0.538 5.000 4.470 -0.013 0.000 0.277 47 S C 0.520 174.779 174.600 -0.568 0.000 1.138 47 S CA -0.564 57.478 58.200 -0.263 0.000 0.844 47 S CB 1.898 65.012 63.200 -0.143 0.000 1.127 47 S HN -0.007 nan 8.310 nan 0.000 0.474 48 A N 0.722 122.932 122.820 -1.016 0.000 1.969 48 A HA -0.012 4.300 4.320 -0.013 0.000 0.218 48 A C 1.980 179.356 177.584 -0.347 0.000 1.169 48 A CA 1.761 53.388 52.037 -0.685 0.000 0.635 48 A CB -1.142 17.533 19.000 -0.542 0.000 0.810 48 A HN 1.040 nan 8.150 nan 0.000 0.445 49 E N 0.172 120.205 120.200 -0.279 0.000 2.051 49 E HA -0.235 4.108 4.350 -0.013 0.000 0.192 49 E C 1.291 177.779 176.600 -0.187 0.000 0.991 49 E CA 1.550 57.841 56.400 -0.181 0.000 0.799 49 E CB -0.234 29.390 29.700 -0.127 0.000 0.748 49 E HN 0.463 nan 8.360 nan 0.000 0.449 50 D N 0.343 120.638 120.400 -0.174 0.000 2.104 50 D HA -0.193 4.439 4.640 -0.013 0.000 0.194 50 D C 2.050 178.060 176.300 -0.484 0.000 0.994 50 D CA 1.437 55.345 54.000 -0.153 0.000 0.830 50 D CB -0.873 39.952 40.800 0.043 0.000 0.959 50 D HN 0.333 nan 8.370 nan 0.000 0.452 51 c N 0.597 118.771 118.600 -0.710 0.000 2.413 51 c HA -0.136 4.426 4.570 -0.013 0.000 0.276 51 c C 2.560 176.246 174.090 -0.675 0.000 1.236 51 c CA 0.646 56.168 56.329 -1.344 0.000 1.735 51 c CB -0.889 41.291 42.510 -0.551 0.000 2.031 51 c HN 0.243 nan 8.230 nan 0.000 0.474 52 M N 0.218 119.612 119.600 -0.343 0.000 2.254 52 M HA -0.021 4.451 4.480 -0.013 0.000 0.265 52 M C 2.263 178.445 176.300 -0.197 0.000 1.066 52 M CA 1.365 56.550 55.300 -0.191 0.000 1.123 52 M CB -1.282 31.251 32.600 -0.112 0.000 1.388 52 M HN 0.469 nan 8.290 nan 0.000 0.425 53 R N -0.741 119.640 120.500 -0.198 0.000 2.091 53 R HA -0.113 4.219 4.340 -0.013 0.000 0.238 53 R C 2.107 178.324 176.300 -0.138 0.000 1.136 53 R CA 1.941 57.957 56.100 -0.140 0.000 0.959 53 R CB -0.563 29.676 30.300 -0.102 0.000 0.856 53 R HN 0.353 nan 8.270 nan 0.000 0.437 54 T N -0.939 113.502 114.554 -0.187 0.000 2.937 54 T HA -0.048 4.295 4.350 -0.013 0.000 0.260 54 T C 1.700 176.303 174.700 -0.161 0.000 1.051 54 T CA 0.855 62.913 62.100 -0.071 0.000 1.141 54 T CB 0.101 69.052 68.868 0.138 0.000 0.879 54 T HN 0.327 nan 8.240 nan 0.000 0.459 55 c N 0.845 119.250 118.600 -0.326 0.000 3.403 55 c HA 0.514 5.077 4.570 -0.013 0.000 0.317 55 c C 1.746 175.334 174.090 -0.837 0.000 1.346 55 c CA -1.145 54.836 56.329 -0.580 0.000 1.743 55 c CB -0.655 41.482 42.510 -0.621 0.000 2.308 55 c HN 0.590 nan 8.230 nan 0.000 0.675 56 G N 0.000 108.522 108.800 -0.463 0.000 0.000 56 G HA2 0.000 3.952 3.960 -0.013 0.000 0.000 56 G HA3 0.000 3.952 3.960 -0.013 0.000 0.000 56 G CA 0.000 44.955 45.100 -0.241 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000