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 1f5r_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGG 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 0.000 176.157 176.300 -0.239 0.000 0.893 1 R CA 0.000 55.982 56.100 -0.196 0.000 0.921 1 R CB 0.000 30.142 30.300 -0.262 0.000 0.687 2 P HA 0.027 nan 4.420 nan 0.000 0.265 2 P C 0.028 177.033 177.300 -0.492 0.000 1.187 2 P CA 0.015 62.815 63.100 -0.499 0.000 0.766 2 P CB 0.535 31.674 31.700 -0.934 0.000 0.820 3 D N 2.250 122.475 120.400 -0.292 0.000 2.178 3 D HA -0.200 4.440 4.640 -0.000 0.000 0.201 3 D C 1.450 177.701 176.300 -0.082 0.000 0.980 3 D CA 1.189 55.107 54.000 -0.136 0.000 0.842 3 D CB -0.659 40.122 40.800 -0.032 0.000 0.948 3 D HN 0.505 nan 8.370 nan 0.000 0.472 4 F N 0.791 120.758 119.950 0.030 0.000 2.408 4 F HA 0.064 4.591 4.527 -0.000 0.000 0.300 4 F C 1.953 177.808 175.800 0.092 0.000 1.090 4 F CA -0.520 57.504 58.000 0.040 0.000 1.427 4 F CB -1.269 37.744 39.000 0.021 0.000 1.070 4 F HN -0.023 nan 8.300 nan 0.000 0.549 5 c N 1.038 119.557 118.600 -0.134 0.000 2.481 5 c HA 0.135 4.705 4.570 -0.000 0.000 0.275 5 c C 2.432 176.649 174.090 0.212 0.000 1.419 5 c CA 0.281 56.652 56.329 0.071 0.000 1.773 5 c CB -1.422 40.942 42.510 -0.244 0.000 1.862 5 c HN 0.583 nan 8.230 nan 0.000 0.530 6 L N -0.032 121.261 121.223 0.117 0.000 2.607 6 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 6 L C 0.567 177.512 176.870 0.125 0.000 1.123 6 L CA 0.432 55.349 54.840 0.129 0.000 0.890 6 L CB -0.304 41.793 42.059 0.065 0.000 1.103 6 L HN 0.263 nan 8.230 nan 0.000 0.468 7 E N 2.213 122.499 120.200 0.143 0.000 2.301 7 E HA 0.273 4.623 4.350 -0.000 0.000 0.275 7 E C -2.118 174.552 176.600 0.118 0.000 1.030 7 E CA -1.980 54.486 56.400 0.109 0.000 0.852 7 E CB 0.865 30.622 29.700 0.095 0.000 1.060 7 E HN -0.052 nan 8.360 nan 0.000 0.401 8 P HA 0.105 nan 4.420 nan 0.000 0.270 8 P C -2.393 174.826 177.300 -0.135 0.000 1.223 8 P CA -1.029 62.073 63.100 0.003 0.000 0.785 8 P CB -0.428 31.262 31.700 -0.015 0.000 0.923 9 P HA 0.015 nan 4.420 nan 0.000 0.268 9 P C -1.138 175.889 177.300 -0.456 0.000 1.205 9 P CA 0.336 62.874 63.100 -0.937 0.000 0.771 9 P CB 0.178 30.581 31.700 -2.162 0.000 0.858 10 Y N 1.759 121.818 120.300 -0.402 0.000 2.402 10 Y HA 0.221 4.771 4.550 0.000 0.000 0.332 10 Y C 1.368 177.407 175.900 0.233 0.000 0.960 10 Y CA -0.069 57.998 58.100 -0.054 0.000 1.228 10 Y CB 0.923 39.377 38.460 -0.009 0.000 1.120 10 Y HN 0.284 nan 8.280 nan 0.000 0.491 11 T N 3.871 118.355 114.554 -0.116 0.000 2.821 11 T HA 0.213 4.563 4.350 -0.000 0.000 0.267 11 T C 0.730 175.260 174.700 -0.282 0.000 1.046 11 T CA 1.506 63.597 62.100 -0.015 0.000 1.139 11 T CB -0.758 68.075 68.868 -0.060 0.000 0.871 11 T HN 1.152 nan 8.240 nan 0.000 0.454 12 G N 1.297 109.561 108.800 -0.892 0.000 2.756 12 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.678 12 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.678 12 G C -2.045 172.657 174.900 -0.329 0.000 1.349 12 G CA -0.297 44.387 45.100 -0.693 0.000 0.847 12 G HN 0.141 nan 8.290 nan 0.000 0.548 13 P HA 0.149 nan 4.420 nan 0.000 0.231 13 P C 1.001 178.239 177.300 -0.104 0.000 1.168 13 P CA 0.696 63.741 63.100 -0.092 0.000 0.779 13 P CB 0.102 31.788 31.700 -0.022 0.000 0.844 14 c N 1.273 119.790 118.600 -0.137 0.000 2.657 14 c HA 0.187 4.757 4.570 -0.000 0.000 0.404 14 c C 1.553 175.545 174.090 -0.164 0.000 1.291 14 c CA -0.146 56.094 56.329 -0.147 0.000 2.218 14 c CB -0.145 42.257 42.510 -0.180 0.000 2.687 14 c HN 0.205 nan 8.230 nan 0.000 0.634 15 K N 1.327 121.649 120.400 -0.130 0.000 2.675 15 K HA 0.343 4.663 4.320 -0.000 0.000 0.213 15 K C 0.388 176.916 176.600 -0.120 0.000 1.074 15 K CA -0.084 56.133 56.287 -0.116 0.000 1.172 15 K CB 0.251 32.702 32.500 -0.082 0.000 0.927 15 K HN 0.740 nan 8.250 nan 0.000 0.471 16 A N 1.471 124.195 122.820 -0.160 0.000 2.246 16 A HA 0.401 4.721 4.320 -0.000 0.000 0.291 16 A C -0.224 177.269 177.584 -0.151 0.000 1.103 16 A CA -0.514 51.436 52.037 -0.146 0.000 0.844 16 A CB 0.525 19.422 19.000 -0.172 0.000 1.136 16 A HN 0.352 nan 8.150 nan 0.000 0.500 17 R N 0.986 121.415 120.500 -0.119 0.000 2.443 17 R HA 0.491 4.831 4.340 -0.000 0.000 0.287 17 R C -1.853 174.386 176.300 -0.101 0.000 1.425 17 R CA -0.105 55.929 56.100 -0.109 0.000 1.300 17 R CB 0.030 30.283 30.300 -0.079 0.000 1.129 17 R HN 0.667 nan 8.270 nan 0.000 0.577 18 I N 5.037 125.535 120.570 -0.120 0.000 2.378 18 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 18 I C 0.187 176.232 176.117 -0.120 0.000 0.992 18 I CA -1.043 60.212 61.300 -0.075 0.000 1.154 18 I CB 1.852 39.847 38.000 -0.008 0.000 1.315 18 I HN 0.315 nan 8.210 nan 0.000 0.448 19 I N 6.683 127.182 120.570 -0.119 0.000 2.379 19 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 19 I C 0.398 176.390 176.117 -0.209 0.000 1.063 19 I CA -0.012 61.170 61.300 -0.196 0.000 1.351 19 I CB -0.082 37.829 38.000 -0.147 0.000 1.410 19 I HN 0.514 nan 8.210 nan 0.000 0.505 20 R N 5.131 125.404 120.500 -0.379 0.000 2.912 20 R HA 0.538 4.878 4.340 -0.000 0.000 0.262 20 R C -1.180 175.106 176.300 -0.024 0.000 1.057 20 R CA -0.968 55.017 56.100 -0.192 0.000 0.981 20 R CB 1.611 31.737 30.300 -0.291 0.000 1.201 20 R HN 0.277 nan 8.270 nan 0.000 0.484 21 Y N 0.686 121.206 120.300 0.367 0.000 2.420 21 Y HA 0.494 5.044 4.550 -0.000 0.000 0.334 21 Y C 0.136 176.530 175.900 0.822 0.000 1.094 21 Y CA -0.647 57.773 58.100 0.534 0.000 1.126 21 Y CB 1.229 39.893 38.460 0.340 0.000 1.217 21 Y HN 0.449 nan 8.280 nan 0.000 0.462 22 F N 0.327 120.651 119.950 0.622 0.000 2.601 22 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 22 F C -1.864 174.161 175.800 0.373 0.000 1.089 22 F CA -2.193 56.098 58.000 0.484 0.000 0.940 22 F CB 0.617 39.680 39.000 0.105 0.000 1.273 22 F HN 0.396 nan 8.300 nan 0.000 0.450 23 Y N 3.581 123.938 120.300 0.095 0.000 2.393 23 Y HA 0.313 4.863 4.550 0.000 0.000 0.338 23 Y C -0.035 175.719 175.900 -0.244 0.000 1.029 23 Y CA -0.191 57.834 58.100 -0.124 0.000 1.239 23 Y CB 0.345 38.820 38.460 0.026 0.000 1.170 23 Y HN 0.775 nan 8.280 nan 0.000 0.515 24 N N 5.226 123.368 118.700 -0.931 0.000 2.469 24 N HA 0.186 4.926 4.740 -0.000 0.000 0.239 24 N C 0.476 175.590 175.510 -0.661 0.000 1.053 24 N CA 0.515 53.200 53.050 -0.608 0.000 0.937 24 N CB 1.258 39.430 38.487 -0.525 0.000 1.163 24 N HN 0.927 nan 8.380 nan 0.000 0.509 25 A N 4.543 127.188 122.820 -0.291 0.000 1.883 25 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 25 A C 1.977 179.502 177.584 -0.100 0.000 1.186 25 A CA 1.367 53.349 52.037 -0.090 0.000 0.624 25 A CB -0.354 18.713 19.000 0.111 0.000 0.822 25 A HN 0.733 nan 8.150 nan 0.000 0.444 26 K N -0.740 119.615 120.400 -0.074 0.000 2.360 26 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 26 K C 1.409 177.963 176.600 -0.077 0.000 1.046 26 K CA 1.014 57.273 56.287 -0.047 0.000 0.945 26 K CB -0.179 32.312 32.500 -0.015 0.000 0.750 26 K HN 0.436 nan 8.250 nan 0.000 0.464 27 A N -0.565 122.165 122.820 -0.151 0.000 2.419 27 A HA 0.288 4.608 4.320 -0.000 0.000 0.233 27 A C 1.071 178.547 177.584 -0.179 0.000 1.217 27 A CA 0.472 52.422 52.037 -0.146 0.000 0.944 27 A CB 0.339 19.247 19.000 -0.153 0.000 1.025 27 A HN 0.339 nan 8.150 nan 0.000 0.524 28 G N -0.822 107.822 108.800 -0.260 0.000 2.249 28 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.273 28 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.273 28 G C -0.240 174.529 174.900 -0.217 0.000 1.036 28 G CA 0.954 45.944 45.100 -0.183 0.000 0.824 28 G HN 1.356 nan 8.290 nan 0.000 0.504 29 L N -1.415 119.535 121.223 -0.455 0.000 2.622 29 L HA 0.706 5.046 4.340 -0.000 0.000 0.258 29 L C -0.133 176.507 176.870 -0.384 0.000 0.996 29 L CA -1.012 53.662 54.840 -0.275 0.000 0.858 29 L CB 1.362 43.336 42.059 -0.142 0.000 1.449 29 L HN 0.224 nan 8.230 nan 0.000 0.411 30 c N 2.248 120.750 118.600 -0.163 0.000 2.527 30 c HA 0.688 5.258 4.570 -0.000 0.000 0.396 30 c C 0.202 174.255 174.090 -0.061 0.000 1.289 30 c CA -0.293 55.962 56.329 -0.123 0.000 2.047 30 c CB 0.239 42.773 42.510 0.041 0.000 2.568 30 c HN 0.763 nan 8.230 nan 0.000 0.573 31 Q N 0.522 120.213 119.800 -0.181 0.000 2.668 31 Q HA 0.615 4.955 4.340 -0.000 0.000 0.298 31 Q C -0.496 175.648 176.000 0.241 0.000 1.071 31 Q CA -0.632 55.177 55.803 0.011 0.000 0.789 31 Q CB 1.943 30.650 28.738 -0.052 0.000 1.497 31 Q HN 0.778 nan 8.270 nan 0.000 0.460 32 T N -1.275 113.405 114.554 0.211 0.000 2.925 32 T HA 0.784 5.134 4.350 -0.000 0.000 0.285 32 T C -0.607 174.323 174.700 0.383 0.000 1.021 32 T CA -0.583 61.600 62.100 0.138 0.000 1.042 32 T CB 0.639 69.376 68.868 -0.219 0.000 1.037 32 T HN 0.498 nan 8.240 nan 0.000 0.481 33 F N -0.793 119.190 119.950 0.055 0.000 2.685 33 F HA 0.753 5.280 4.527 -0.000 0.000 0.315 33 F C -1.708 174.073 175.800 -0.031 0.000 1.126 33 F CA -1.839 56.132 58.000 -0.049 0.000 0.950 33 F CB 0.738 39.571 39.000 -0.278 0.000 1.360 33 F HN 0.428 nan 8.300 nan 0.000 0.469 34 V N 2.978 122.813 119.914 -0.132 0.000 2.385 34 V HA 0.173 4.293 4.120 -0.000 0.000 0.269 34 V C -0.976 174.982 176.094 -0.227 0.000 1.043 34 V CA -0.424 61.744 62.300 -0.220 0.000 0.906 34 V CB 0.331 32.107 31.823 -0.079 0.000 0.995 34 V HN 0.712 nan 8.190 nan 0.000 0.467 35 Y N 3.837 123.828 120.300 -0.515 0.000 2.320 35 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 35 Y C 1.221 177.022 175.900 -0.166 0.000 1.055 35 Y CA -0.908 57.003 58.100 -0.315 0.000 1.143 35 Y CB 1.784 40.026 38.460 -0.364 0.000 1.193 35 Y HN 0.604 nan 8.280 nan 0.000 0.477 36 G N 2.328 110.806 108.800 -0.537 0.000 2.598 36 G HA2 0.249 4.209 3.960 -0.000 0.000 0.215 36 G HA3 0.249 4.209 3.960 -0.000 0.000 0.215 36 G C 1.047 175.541 174.900 -0.676 0.000 1.131 36 G CA 0.449 45.244 45.100 -0.509 0.000 0.785 36 G HN 1.623 nan 8.290 nan 0.000 0.539 37 G N -1.891 106.093 108.800 -1.359 0.000 2.211 37 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.201 37 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.201 37 G C 0.341 174.970 174.900 -0.452 0.000 0.997 37 G CA 0.348 44.966 45.100 -0.804 0.000 0.652 37 G HN 1.589 nan 8.290 nan 0.000 0.500 38 c N -2.156 116.208 118.600 -0.393 0.000 3.239 38 c HA 0.830 5.400 4.570 -0.000 0.000 0.317 38 c C 0.722 174.928 174.090 0.193 0.000 1.310 38 c CA -0.286 56.049 56.329 0.010 0.000 1.371 38 c CB 1.289 43.784 42.510 -0.025 0.000 1.714 38 c HN 1.127 nan 8.230 nan 0.000 0.473 39 R N 0.178 120.810 120.500 0.220 0.000 3.336 39 R HA -0.067 4.273 4.340 -0.000 0.000 0.260 39 R C 0.483 177.000 176.300 0.363 0.000 1.032 39 R CA 0.824 57.069 56.100 0.242 0.000 0.693 39 R CB -1.879 28.559 30.300 0.230 0.000 1.134 39 R HN 1.469 nan 8.270 nan 0.000 0.433 40 A N 0.996 124.014 122.820 0.330 0.000 2.466 40 A HA 0.273 4.593 4.320 -0.000 0.000 0.238 40 A C 0.639 178.265 177.584 0.070 0.000 1.074 40 A CA 0.282 52.429 52.037 0.183 0.000 0.774 40 A CB 0.452 19.318 19.000 -0.224 0.000 1.015 40 A HN 0.313 nan 8.150 nan 0.000 0.498 41 K N 0.045 120.469 120.400 0.041 0.000 2.267 41 K HA 0.349 4.669 4.320 -0.000 0.000 0.236 41 K C 0.982 177.461 176.600 -0.201 0.000 1.030 41 K CA -0.831 55.402 56.287 -0.090 0.000 0.930 41 K CB 0.933 33.376 32.500 -0.096 0.000 1.182 41 K HN 0.657 nan 8.250 nan 0.000 0.474 42 R N 0.521 120.844 120.500 -0.296 0.000 2.148 42 R HA -0.075 4.265 4.340 -0.000 0.000 0.227 42 R C 0.736 176.729 176.300 -0.511 0.000 1.103 42 R CA 0.774 56.531 56.100 -0.571 0.000 0.983 42 R CB -0.167 29.489 30.300 -1.074 0.000 0.874 42 R HN 0.350 nan 8.270 nan 0.000 0.451 43 N N 1.789 120.415 118.700 -0.124 0.000 3.178 43 N HA -0.035 4.705 4.740 -0.000 0.000 0.300 43 N C -1.402 174.117 175.510 0.014 0.000 1.242 43 N CA 0.119 53.246 53.050 0.128 0.000 1.192 43 N CB -0.269 38.417 38.487 0.333 0.000 1.463 43 N HN 0.070 nan 8.380 nan 0.000 0.539 44 N N 2.136 120.600 118.700 -0.394 0.000 2.572 44 N HA 0.187 4.927 4.740 -0.000 0.000 0.287 44 N C -1.886 173.342 175.510 -0.470 0.000 1.136 44 N CA -0.228 52.744 53.050 -0.129 0.000 0.900 44 N CB 0.259 38.650 38.487 -0.159 0.000 1.484 44 N HN -0.041 nan 8.380 nan 0.000 0.526 45 F N 1.371 121.469 119.950 0.247 0.000 2.561 45 F HA 0.495 5.022 4.527 -0.000 0.000 0.321 45 F C 1.660 177.589 175.800 0.215 0.000 1.065 45 F CA -0.805 57.302 58.000 0.179 0.000 0.934 45 F CB 1.970 41.073 39.000 0.171 0.000 1.215 45 F HN 0.206 nan 8.300 nan 0.000 0.471 46 K N 0.322 120.906 120.400 0.307 0.000 2.486 46 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 46 K C -0.112 176.638 176.600 0.250 0.000 1.033 46 K CA 0.508 56.941 56.287 0.244 0.000 1.004 46 K CB 0.123 32.707 32.500 0.141 0.000 0.798 46 K HN 0.648 nan 8.250 nan 0.000 0.495 47 S N -2.411 113.369 115.700 0.133 0.000 2.547 47 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 47 S C 0.409 174.632 174.600 -0.628 0.000 1.150 47 S CA -0.572 57.468 58.200 -0.267 0.000 0.850 47 S CB 1.712 64.837 63.200 -0.124 0.000 1.118 47 S HN -0.036 nan 8.310 nan 0.000 0.461 48 A N 1.179 123.340 122.820 -1.098 0.000 1.933 48 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 48 A C 1.742 179.108 177.584 -0.363 0.000 1.175 48 A CA 1.985 53.573 52.037 -0.748 0.000 0.628 48 A CB -1.111 17.563 19.000 -0.544 0.000 0.814 48 A HN 0.880 nan 8.150 nan 0.000 0.444 49 E N 0.647 120.681 120.200 -0.276 0.000 2.051 49 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 49 E C 1.515 178.008 176.600 -0.178 0.000 0.991 49 E CA 1.508 57.803 56.400 -0.175 0.000 0.799 49 E CB -0.348 29.282 29.700 -0.117 0.000 0.748 49 E HN 0.562 nan 8.360 nan 0.000 0.449 50 D N -0.534 119.766 120.400 -0.167 0.000 2.144 50 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 50 D C 1.917 177.935 176.300 -0.470 0.000 0.978 50 D CA 0.772 54.690 54.000 -0.136 0.000 0.833 50 D CB -0.509 40.336 40.800 0.076 0.000 0.961 50 D HN 0.234 nan 8.370 nan 0.000 0.470 51 c N 0.403 118.571 118.600 -0.720 0.000 2.432 51 c HA -0.110 4.460 4.570 -0.000 0.000 0.277 51 c C 2.482 176.173 174.090 -0.664 0.000 1.249 51 c CA 0.571 56.110 56.329 -1.316 0.000 1.725 51 c CB -0.841 41.318 42.510 -0.586 0.000 2.028 51 c HN 0.229 nan 8.230 nan 0.000 0.477 52 M N 0.421 119.813 119.600 -0.346 0.000 2.200 52 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 52 M C 2.323 178.503 176.300 -0.199 0.000 1.066 52 M CA 1.470 56.651 55.300 -0.198 0.000 1.127 52 M CB -1.513 31.016 32.600 -0.120 0.000 1.379 52 M HN 0.547 nan 8.290 nan 0.000 0.420 53 R N -0.220 120.166 120.500 -0.190 0.000 2.073 53 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 53 R C 1.888 178.115 176.300 -0.122 0.000 1.134 53 R CA 2.182 58.206 56.100 -0.126 0.000 0.952 53 R CB -0.226 30.023 30.300 -0.087 0.000 0.850 53 R HN 0.275 nan 8.270 nan 0.000 0.433 54 T N -0.648 113.821 114.554 -0.142 0.000 2.812 54 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 54 T C 1.663 176.295 174.700 -0.115 0.000 1.042 54 T CA 1.302 63.386 62.100 -0.027 0.000 1.140 54 T CB -0.045 68.937 68.868 0.190 0.000 0.870 54 T HN 0.388 nan 8.240 nan 0.000 0.445 55 c N 1.172 119.605 118.600 -0.278 0.000 3.038 55 c HA 0.417 4.987 4.570 -0.000 0.000 0.279 55 c C 2.787 176.428 174.090 -0.748 0.000 1.276 55 c CA -0.860 55.155 56.329 -0.524 0.000 1.697 55 c CB -0.997 41.163 42.510 -0.583 0.000 2.032 55 c HN 0.683 nan 8.230 nan 0.000 0.636 56 G N 1.012 109.566 108.800 -0.409 0.000 2.462 56 G HA2 0.339 4.299 3.960 -0.000 0.000 0.220 56 G HA3 0.339 4.299 3.960 -0.000 0.000 0.220 56 G C 0.944 175.715 174.900 -0.215 0.000 1.121 56 G CA 1.357 46.307 45.100 -0.251 0.000 0.758 56 G HN 1.005 nan 8.290 nan 0.000 0.559 57 G N 0.000 108.662 108.800 -0.229 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 45.003 45.100 -0.162 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925