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 1aal_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLV QTFVYGGcRA KRNNFKSAED DATA SEQUENCE AMRTcGG 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 0.000 176.146 176.300 -0.257 0.000 0.893 1 R CA 0.000 55.952 56.100 -0.248 0.000 0.921 1 R CB 0.000 30.103 30.300 -0.328 0.000 0.687 2 P HA 0.027 nan 4.420 nan 0.000 0.265 2 P C 0.012 177.076 177.300 -0.393 0.000 1.187 2 P CA 0.214 63.076 63.100 -0.396 0.000 0.766 2 P CB 0.644 31.939 31.700 -0.675 0.000 0.820 3 D N 1.735 122.030 120.400 -0.175 0.000 2.190 3 D HA -0.265 4.375 4.640 -0.000 0.000 0.200 3 D C 1.324 177.612 176.300 -0.020 0.000 0.992 3 D CA 1.201 55.161 54.000 -0.067 0.000 0.854 3 D CB -0.925 39.885 40.800 0.017 0.000 0.936 3 D HN 0.477 nan 8.370 nan 0.000 0.462 4 F N -0.049 119.928 119.950 0.045 0.000 2.451 4 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 4 F C 1.753 177.622 175.800 0.115 0.000 1.101 4 F CA -0.417 57.616 58.000 0.056 0.000 1.436 4 F CB -1.087 37.935 39.000 0.036 0.000 1.074 4 F HN 0.039 nan 8.300 nan 0.000 0.553 5 c N 1.420 119.871 118.600 -0.248 0.000 2.437 5 c HA 0.002 4.572 4.570 -0.000 0.000 0.283 5 c C 2.578 176.830 174.090 0.271 0.000 1.424 5 c CA 0.565 56.911 56.329 0.028 0.000 1.782 5 c CB -1.534 40.801 42.510 -0.292 0.000 1.833 5 c HN 0.596 nan 8.230 nan 0.000 0.532 6 L N 0.887 122.212 121.223 0.171 0.000 2.567 6 L HA 0.094 4.434 4.340 -0.000 0.000 0.225 6 L C 1.287 178.247 176.870 0.150 0.000 1.119 6 L CA 0.312 55.259 54.840 0.177 0.000 0.871 6 L CB -0.621 41.503 42.059 0.108 0.000 1.036 6 L HN 0.535 nan 8.230 nan 0.000 0.459 7 E N 1.525 121.822 120.200 0.161 0.000 2.318 7 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 7 E C -2.448 174.212 176.600 0.100 0.000 1.069 7 E CA -2.210 54.253 56.400 0.105 0.000 0.893 7 E CB 0.502 30.254 29.700 0.087 0.000 1.076 7 E HN -0.134 nan 8.360 nan 0.000 0.414 8 P HA 0.125 nan 4.420 nan 0.000 0.269 8 P C -2.357 174.834 177.300 -0.181 0.000 1.209 8 P CA -1.001 62.070 63.100 -0.048 0.000 0.776 8 P CB -0.184 31.490 31.700 -0.044 0.000 0.876 9 P HA 0.044 nan 4.420 nan 0.000 0.271 9 P C -1.346 175.623 177.300 -0.552 0.000 1.218 9 P CA 0.192 62.715 63.100 -0.961 0.000 0.780 9 P CB 0.306 30.841 31.700 -1.941 0.000 0.901 10 Y N 1.276 121.218 120.300 -0.596 0.000 2.376 10 Y HA 0.246 4.796 4.550 -0.001 0.000 0.326 10 Y C 1.236 177.213 175.900 0.127 0.000 0.970 10 Y CA -0.133 57.868 58.100 -0.164 0.000 1.248 10 Y CB 1.076 39.486 38.460 -0.083 0.000 1.117 10 Y HN 0.264 nan 8.280 nan 0.000 0.476 11 T N 3.735 118.170 114.554 -0.197 0.000 2.857 11 T HA 0.259 4.609 4.350 -0.000 0.000 0.266 11 T C 0.757 175.282 174.700 -0.291 0.000 1.048 11 T CA 1.393 63.492 62.100 -0.002 0.000 1.139 11 T CB -0.710 68.141 68.868 -0.029 0.000 0.874 11 T HN 1.152 nan 8.240 nan 0.000 0.455 12 G N 1.484 109.732 108.800 -0.919 0.000 2.757 12 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.638 12 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.638 12 G C -2.148 172.563 174.900 -0.315 0.000 1.344 12 G CA -0.289 44.359 45.100 -0.753 0.000 0.855 12 G HN 0.168 nan 8.290 nan 0.000 0.537 13 P HA 0.218 nan 4.420 nan 0.000 0.245 13 P C 0.992 178.232 177.300 -0.101 0.000 1.203 13 P CA 0.580 63.624 63.100 -0.093 0.000 0.792 13 P CB 0.085 31.772 31.700 -0.022 0.000 0.997 14 c N 1.070 119.589 118.600 -0.135 0.000 2.563 14 c HA 0.297 4.867 4.570 -0.000 0.000 0.358 14 c C 1.643 175.641 174.090 -0.153 0.000 1.336 14 c CA -0.252 55.991 56.329 -0.143 0.000 2.454 14 c CB 0.300 42.710 42.510 -0.167 0.000 2.448 14 c HN 0.133 nan 8.230 nan 0.000 0.670 15 K N 0.446 120.768 120.400 -0.130 0.000 2.455 15 K HA 0.279 4.599 4.320 -0.000 0.000 0.206 15 K C 0.485 177.016 176.600 -0.114 0.000 1.027 15 K CA 0.023 56.244 56.287 -0.111 0.000 1.113 15 K CB -0.015 32.438 32.500 -0.078 0.000 0.850 15 K HN 0.716 nan 8.250 nan 0.000 0.503 16 A N 1.220 123.950 122.820 -0.150 0.000 2.327 16 A HA 0.366 4.686 4.320 -0.000 0.000 0.255 16 A C -0.052 177.452 177.584 -0.132 0.000 1.099 16 A CA -0.099 51.855 52.037 -0.138 0.000 0.801 16 A CB 0.357 19.257 19.000 -0.166 0.000 1.062 16 A HN 0.262 nan 8.150 nan 0.000 0.496 17 R N 0.261 120.700 120.500 -0.102 0.000 2.547 17 R HA 0.412 4.752 4.340 -0.000 0.000 0.280 17 R C -1.559 174.692 176.300 -0.083 0.000 1.630 17 R CA 0.090 56.137 56.100 -0.088 0.000 1.470 17 R CB 0.702 30.963 30.300 -0.065 0.000 1.178 17 R HN 0.647 nan 8.270 nan 0.000 0.591 18 I N 3.102 123.613 120.570 -0.099 0.000 2.404 18 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 18 I C 0.197 176.237 176.117 -0.128 0.000 0.992 18 I CA -1.004 60.253 61.300 -0.071 0.000 1.149 18 I CB 1.790 39.784 38.000 -0.011 0.000 1.315 18 I HN 0.211 nan 8.210 nan 0.000 0.446 19 I N 6.368 126.861 120.570 -0.128 0.000 2.471 19 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 19 I C 0.374 176.317 176.117 -0.291 0.000 1.079 19 I CA 0.048 61.207 61.300 -0.235 0.000 1.398 19 I CB 0.286 38.178 38.000 -0.180 0.000 1.403 19 I HN 0.521 nan 8.210 nan 0.000 0.530 20 R N 5.096 125.286 120.500 -0.517 0.000 2.888 20 R HA 0.503 4.843 4.340 -0.000 0.000 0.266 20 R C -1.201 174.928 176.300 -0.284 0.000 1.020 20 R CA -0.936 54.934 56.100 -0.384 0.000 0.963 20 R CB 1.823 31.826 30.300 -0.495 0.000 1.197 20 R HN 0.286 nan 8.270 nan 0.000 0.481 21 Y N 0.868 121.338 120.300 0.282 0.000 2.419 21 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 21 Y C 0.283 176.665 175.900 0.804 0.000 1.162 21 Y CA -0.510 57.875 58.100 0.476 0.000 1.174 21 Y CB 1.091 39.742 38.460 0.318 0.000 1.228 21 Y HN 0.459 nan 8.280 nan 0.000 0.473 22 F N -0.276 120.029 119.950 0.592 0.000 2.645 22 F HA 0.518 5.045 4.527 -0.000 0.000 0.310 22 F C -1.973 174.065 175.800 0.396 0.000 1.102 22 F CA -2.269 56.051 58.000 0.533 0.000 0.952 22 F CB 0.760 39.929 39.000 0.281 0.000 1.326 22 F HN 0.379 nan 8.300 nan 0.000 0.456 23 Y N 2.903 123.308 120.300 0.175 0.000 2.350 23 Y HA 0.401 4.951 4.550 -0.000 0.000 0.340 23 Y C -0.178 175.618 175.900 -0.174 0.000 1.006 23 Y CA -0.701 57.341 58.100 -0.097 0.000 1.166 23 Y CB 0.572 39.040 38.460 0.013 0.000 1.168 23 Y HN 0.786 nan 8.280 nan 0.000 0.502 24 N N 5.168 123.319 118.700 -0.915 0.000 2.439 24 N HA 0.144 4.884 4.740 -0.000 0.000 0.243 24 N C 0.409 175.495 175.510 -0.707 0.000 1.088 24 N CA 0.532 53.222 53.050 -0.601 0.000 0.940 24 N CB 1.166 39.326 38.487 -0.545 0.000 1.180 24 N HN 0.903 nan 8.380 nan 0.000 0.505 25 A N 4.118 126.711 122.820 -0.378 0.000 2.121 25 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 25 A C 2.029 179.538 177.584 -0.126 0.000 1.154 25 A CA 1.047 52.957 52.037 -0.212 0.000 0.679 25 A CB -0.173 18.873 19.000 0.076 0.000 0.795 25 A HN 0.724 nan 8.150 nan 0.000 0.458 26 K N -0.709 119.628 120.400 -0.105 0.000 2.186 26 K HA 0.149 4.469 4.320 -0.000 0.000 0.202 26 K C 1.796 178.347 176.600 -0.081 0.000 1.052 26 K CA 0.893 57.146 56.287 -0.057 0.000 0.965 26 K CB -0.119 32.367 32.500 -0.023 0.000 0.746 26 K HN 0.357 nan 8.250 nan 0.000 0.457 27 A N -0.106 122.630 122.820 -0.140 0.000 2.169 27 A HA 0.247 4.567 4.320 -0.000 0.000 0.210 27 A C 1.264 178.755 177.584 -0.156 0.000 1.168 27 A CA 0.721 52.682 52.037 -0.127 0.000 0.813 27 A CB 0.007 18.926 19.000 -0.135 0.000 0.861 27 A HN 0.444 nan 8.150 nan 0.000 0.481 28 G N -0.985 107.657 108.800 -0.263 0.000 2.160 28 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.251 28 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.251 28 G C -0.114 174.711 174.900 -0.124 0.000 1.008 28 G CA 0.790 45.791 45.100 -0.165 0.000 0.724 28 G HN 1.418 nan 8.290 nan 0.000 0.514 29 L N -3.770 117.271 121.223 -0.303 0.000 2.397 29 L HA 0.933 5.273 4.340 -0.000 0.000 0.251 29 L C 0.112 176.830 176.870 -0.254 0.000 1.064 29 L CA -1.910 52.838 54.840 -0.153 0.000 0.859 29 L CB 0.888 42.893 42.059 -0.090 0.000 1.468 29 L HN 0.042 nan 8.230 nan 0.000 0.411 30 V N 1.218 121.073 119.914 -0.097 0.000 2.461 30 V HA 0.535 4.655 4.120 -0.000 0.000 0.275 30 V C 0.086 176.116 176.094 -0.106 0.000 1.047 30 V CA -0.058 62.194 62.300 -0.080 0.000 0.955 30 V CB 0.661 32.504 31.823 0.034 0.000 0.988 30 V HN 0.833 nan 8.190 nan 0.000 0.471 31 Q N 2.093 121.735 119.800 -0.264 0.000 3.017 31 Q HA 0.703 5.043 4.340 -0.000 0.000 0.299 31 Q C -0.482 175.618 176.000 0.166 0.000 1.046 31 Q CA -0.855 54.882 55.803 -0.109 0.000 0.821 31 Q CB 2.467 31.100 28.738 -0.176 0.000 1.481 31 Q HN 0.832 nan 8.270 nan 0.000 0.494 32 T N -1.565 113.156 114.554 0.279 0.000 2.916 32 T HA 0.819 5.169 4.350 -0.000 0.000 0.292 32 T C -0.853 174.125 174.700 0.463 0.000 1.064 32 T CA -0.682 61.556 62.100 0.231 0.000 1.011 32 T CB 1.104 69.845 68.868 -0.212 0.000 1.152 32 T HN 0.526 nan 8.240 nan 0.000 0.510 33 F N -1.129 118.870 119.950 0.082 0.000 2.685 33 F HA 0.780 5.307 4.527 -0.001 0.000 0.315 33 F C -1.741 174.046 175.800 -0.022 0.000 1.126 33 F CA -1.731 56.251 58.000 -0.029 0.000 0.950 33 F CB 0.780 39.644 39.000 -0.228 0.000 1.360 33 F HN 0.457 nan 8.300 nan 0.000 0.469 34 V N 2.905 122.762 119.914 -0.096 0.000 2.385 34 V HA 0.175 4.294 4.120 -0.000 0.000 0.269 34 V C -0.977 175.039 176.094 -0.131 0.000 1.043 34 V CA -0.431 61.770 62.300 -0.165 0.000 0.906 34 V CB 0.429 32.217 31.823 -0.057 0.000 0.995 34 V HN 0.724 nan 8.190 nan 0.000 0.467 35 Y N 3.792 123.841 120.300 -0.418 0.000 2.320 35 Y HA 0.591 5.141 4.550 -0.000 0.000 0.334 35 Y C 1.179 177.004 175.900 -0.125 0.000 1.055 35 Y CA -0.997 56.961 58.100 -0.237 0.000 1.143 35 Y CB 1.772 40.057 38.460 -0.293 0.000 1.193 35 Y HN 0.612 nan 8.280 nan 0.000 0.477 36 G N 2.394 110.927 108.800 -0.445 0.000 2.650 36 G HA2 0.260 4.220 3.960 -0.000 0.000 0.214 36 G HA3 0.260 4.220 3.960 -0.000 0.000 0.214 36 G C 1.042 175.528 174.900 -0.690 0.000 1.136 36 G CA 0.357 45.184 45.100 -0.456 0.000 0.789 36 G HN 1.653 nan 8.290 nan 0.000 0.536 37 G N -1.817 106.152 108.800 -1.384 0.000 2.179 37 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 37 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 37 G C 0.312 174.921 174.900 -0.485 0.000 0.990 37 G CA 0.373 44.959 45.100 -0.856 0.000 0.646 37 G HN 1.548 nan 8.290 nan 0.000 0.517 38 c N -2.189 116.167 118.600 -0.407 0.000 3.173 38 c HA 0.868 5.438 4.570 -0.000 0.000 0.310 38 c C 0.731 174.953 174.090 0.220 0.000 1.306 38 c CA -0.347 55.990 56.329 0.014 0.000 1.426 38 c CB 1.889 44.392 42.510 -0.012 0.000 1.800 38 c HN 1.130 nan 8.230 nan 0.000 0.470 39 R N -0.547 120.102 120.500 0.248 0.000 3.531 39 R HA -0.142 4.198 4.340 -0.000 0.000 0.280 39 R C 0.405 176.943 176.300 0.397 0.000 1.130 39 R CA 1.132 57.398 56.100 0.277 0.000 0.757 39 R CB -2.358 28.117 30.300 0.293 0.000 1.218 39 R HN 1.726 nan 8.270 nan 0.000 0.454 40 A N 1.318 124.359 122.820 0.369 0.000 2.561 40 A HA 0.186 4.506 4.320 -0.000 0.000 0.234 40 A C 0.790 178.409 177.584 0.057 0.000 1.055 40 A CA 0.575 52.701 52.037 0.149 0.000 0.756 40 A CB 0.380 19.267 19.000 -0.187 0.000 0.986 40 A HN 0.322 nan 8.150 nan 0.000 0.505 41 K N 0.667 121.089 120.400 0.037 0.000 2.209 41 K HA 0.340 4.659 4.320 -0.000 0.000 0.238 41 K C 1.098 177.598 176.600 -0.167 0.000 1.028 41 K CA -0.721 55.506 56.287 -0.100 0.000 0.935 41 K CB 0.751 33.163 32.500 -0.147 0.000 1.162 41 K HN 0.668 nan 8.250 nan 0.000 0.485 42 R N 0.421 120.787 120.500 -0.223 0.000 2.148 42 R HA -0.059 4.281 4.340 -0.000 0.000 0.223 42 R C 0.606 176.746 176.300 -0.266 0.000 1.088 42 R CA 0.654 56.505 56.100 -0.414 0.000 0.985 42 R CB -0.160 29.706 30.300 -0.724 0.000 0.880 42 R HN 0.350 nan 8.270 nan 0.000 0.451 43 N N 1.910 120.615 118.700 0.009 0.000 3.124 43 N HA -0.033 4.707 4.740 -0.000 0.000 0.284 43 N C -1.428 174.116 175.510 0.058 0.000 1.209 43 N CA 0.088 53.261 53.050 0.205 0.000 1.149 43 N CB -0.226 38.474 38.487 0.355 0.000 1.434 43 N HN 0.064 nan 8.380 nan 0.000 0.529 44 N N 2.423 120.922 118.700 -0.334 0.000 2.616 44 N HA 0.195 4.935 4.740 -0.000 0.000 0.281 44 N C -1.925 173.315 175.510 -0.450 0.000 1.145 44 N CA -0.248 52.747 53.050 -0.092 0.000 0.919 44 N CB 0.167 38.590 38.487 -0.108 0.000 1.509 44 N HN -0.032 nan 8.380 nan 0.000 0.537 45 F N 1.449 121.567 119.950 0.279 0.000 2.561 45 F HA 0.494 5.021 4.527 0.000 0.000 0.321 45 F C 1.634 177.586 175.800 0.253 0.000 1.065 45 F CA -0.747 57.388 58.000 0.224 0.000 0.934 45 F CB 2.104 41.252 39.000 0.246 0.000 1.215 45 F HN 0.266 nan 8.300 nan 0.000 0.471 46 K N 0.234 120.836 120.400 0.338 0.000 2.426 46 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 46 K C -0.185 176.569 176.600 0.256 0.000 1.028 46 K CA 0.390 56.836 56.287 0.265 0.000 1.047 46 K CB 0.206 32.797 32.500 0.152 0.000 0.821 46 K HN 0.621 nan 8.250 nan 0.000 0.513 47 S N -1.980 113.784 115.700 0.107 0.000 2.579 47 S HA 0.538 5.008 4.470 -0.000 0.000 0.272 47 S C 0.504 174.668 174.600 -0.725 0.000 1.141 47 S CA -0.660 57.326 58.200 -0.356 0.000 0.843 47 S CB 1.751 64.839 63.200 -0.187 0.000 1.122 47 S HN -0.036 nan 8.310 nan 0.000 0.468 48 A N 1.013 123.103 122.820 -1.216 0.000 1.933 48 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 48 A C 1.737 179.116 177.584 -0.342 0.000 1.175 48 A CA 1.858 53.452 52.037 -0.738 0.000 0.628 48 A CB -1.173 17.519 19.000 -0.513 0.000 0.814 48 A HN 0.928 nan 8.150 nan 0.000 0.444 49 E N 0.660 120.697 120.200 -0.271 0.000 2.085 49 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 49 E C 1.455 177.952 176.600 -0.172 0.000 0.994 49 E CA 1.401 57.697 56.400 -0.173 0.000 0.801 49 E CB -0.310 29.319 29.700 -0.118 0.000 0.743 49 E HN 0.535 nan 8.360 nan 0.000 0.453 50 D N 0.373 120.681 120.400 -0.153 0.000 2.123 50 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 50 D C 1.886 177.915 176.300 -0.451 0.000 0.992 50 D CA 1.554 55.480 54.000 -0.123 0.000 0.833 50 D CB -0.363 40.505 40.800 0.113 0.000 0.954 50 D HN 0.247 nan 8.370 nan 0.000 0.455 51 A N 0.334 122.778 122.820 -0.625 0.000 1.898 51 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 51 A C 2.262 179.527 177.584 -0.532 0.000 1.181 51 A CA 1.144 52.557 52.037 -1.039 0.000 0.620 51 A CB -0.476 18.259 19.000 -0.443 0.000 0.819 51 A HN 0.130 nan 8.150 nan 0.000 0.442 52 M N -0.932 118.485 119.600 -0.305 0.000 2.086 52 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 52 M C 2.413 178.591 176.300 -0.203 0.000 1.067 52 M CA 1.660 56.844 55.300 -0.193 0.000 1.116 52 M CB -0.362 32.159 32.600 -0.132 0.000 1.348 52 M HN 0.335 nan 8.290 nan 0.000 0.407 53 R N -0.637 119.749 120.500 -0.190 0.000 2.081 53 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 53 R C 2.162 178.370 176.300 -0.153 0.000 1.131 53 R CA 1.792 57.808 56.100 -0.140 0.000 0.960 53 R CB -0.702 29.542 30.300 -0.095 0.000 0.856 53 R HN 0.397 nan 8.270 nan 0.000 0.436 54 T N -0.329 114.101 114.554 -0.207 0.000 2.851 54 T HA -0.071 4.279 4.350 -0.000 0.000 0.262 54 T C 1.765 176.320 174.700 -0.241 0.000 1.043 54 T CA 0.939 62.953 62.100 -0.143 0.000 1.140 54 T CB 0.017 68.892 68.868 0.012 0.000 0.872 54 T HN 0.330 nan 8.240 nan 0.000 0.446 55 c N 1.510 119.885 118.600 -0.376 0.000 3.038 55 c HA 0.486 5.056 4.570 -0.000 0.000 0.279 55 c C 1.672 175.398 174.090 -0.607 0.000 1.276 55 c CA -1.519 54.469 56.329 -0.570 0.000 1.697 55 c CB -1.016 41.046 42.510 -0.746 0.000 2.032 55 c HN 0.567 nan 8.230 nan 0.000 0.636 56 G N 0.813 109.400 108.800 -0.354 0.000 2.441 56 G HA2 0.461 4.421 3.960 -0.000 0.000 0.243 56 G HA3 0.461 4.421 3.960 -0.000 0.000 0.243 56 G C 0.455 175.226 174.900 -0.215 0.000 1.281 56 G CA 0.405 45.364 45.100 -0.236 0.000 0.854 56 G HN 0.465 nan 8.290 nan 0.000 0.560 57 G N 0.000 108.704 108.800 -0.160 0.000 5.446 57 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 57 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 57 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925