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 2zvx_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPGKARIIR YFYNAKAGLA QTFVYGGVRA KRNNFKSAED DATA SEQUENCE ALRTcGG 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 0.000 176.175 176.300 -0.208 0.000 0.893 1 R CA 0.000 56.001 56.100 -0.166 0.000 0.921 1 R CB 0.000 30.178 30.300 -0.204 0.000 0.687 2 P HA 0.090 nan 4.420 nan 0.000 0.268 2 P C 0.416 177.466 177.300 -0.416 0.000 1.205 2 P CA -0.078 62.767 63.100 -0.425 0.000 0.771 2 P CB 0.570 31.753 31.700 -0.861 0.000 0.858 3 D N 1.598 121.870 120.400 -0.213 0.000 2.190 3 D HA -0.206 4.434 4.640 -0.000 0.000 0.200 3 D C 1.348 177.608 176.300 -0.067 0.000 0.992 3 D CA 1.164 55.106 54.000 -0.097 0.000 0.854 3 D CB -0.301 40.493 40.800 -0.010 0.000 0.936 3 D HN 0.480 nan 8.370 nan 0.000 0.462 4 F N -0.758 119.212 119.950 0.033 0.000 2.451 4 F HA 0.053 4.582 4.527 0.002 0.000 0.299 4 F C 1.996 177.849 175.800 0.089 0.000 1.101 4 F CA -0.127 57.895 58.000 0.036 0.000 1.436 4 F CB -1.304 37.705 39.000 0.015 0.000 1.074 4 F HN -0.011 nan 8.300 nan 0.000 0.553 5 c N 0.745 119.246 118.600 -0.165 0.000 2.437 5 c HA 0.047 4.616 4.570 -0.000 0.000 0.283 5 c C 2.296 176.515 174.090 0.214 0.000 1.424 5 c CA 0.294 56.662 56.329 0.065 0.000 1.782 5 c CB -1.591 40.817 42.510 -0.170 0.000 1.833 5 c HN 0.517 nan 8.230 nan 0.000 0.532 6 L N 0.211 121.506 121.223 0.121 0.000 2.607 6 L HA 0.190 4.530 4.340 -0.000 0.000 0.228 6 L C 0.801 177.735 176.870 0.108 0.000 1.123 6 L CA 0.909 55.821 54.840 0.121 0.000 0.890 6 L CB -0.360 41.739 42.059 0.066 0.000 1.103 6 L HN 0.203 nan 8.230 nan 0.000 0.468 7 E N 0.962 121.236 120.200 0.124 0.000 2.313 7 E HA 0.301 4.650 4.350 -0.000 0.000 0.272 7 E C -2.132 174.492 176.600 0.040 0.000 1.038 7 E CA -2.231 54.212 56.400 0.070 0.000 0.863 7 E CB 0.260 29.997 29.700 0.061 0.000 1.060 7 E HN -0.085 nan 8.360 nan 0.000 0.402 8 P HA 0.173 nan 4.420 nan 0.000 0.272 8 P C -2.427 174.702 177.300 -0.284 0.000 1.230 8 P CA -1.241 61.770 63.100 -0.148 0.000 0.788 8 P CB -0.573 31.058 31.700 -0.116 0.000 0.949 9 P HA 0.052 nan 4.420 nan 0.000 0.271 9 P C -1.177 175.822 177.300 -0.502 0.000 1.216 9 P CA 0.251 62.757 63.100 -0.990 0.000 0.776 9 P CB 0.187 30.717 31.700 -1.951 0.000 0.881 10 Y N 1.616 121.648 120.300 -0.447 0.000 2.464 10 Y HA 0.224 4.774 4.550 0.000 0.000 0.326 10 Y C 1.318 177.360 175.900 0.237 0.000 0.969 10 Y CA -0.091 57.967 58.100 -0.070 0.000 1.270 10 Y CB 0.786 39.231 38.460 -0.025 0.000 1.103 10 Y HN 0.276 nan 8.280 nan 0.000 0.491 11 T N 3.796 118.305 114.554 -0.075 0.000 2.821 11 T HA 0.191 4.541 4.350 -0.000 0.000 0.267 11 T C 0.864 175.421 174.700 -0.239 0.000 1.046 11 T CA 1.445 63.573 62.100 0.047 0.000 1.139 11 T CB -0.754 68.106 68.868 -0.012 0.000 0.871 11 T HN 1.131 nan 8.240 nan 0.000 0.454 12 G N 1.461 109.747 108.800 -0.858 0.000 2.796 12 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.571 12 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.571 12 G C -1.979 172.734 174.900 -0.312 0.000 1.370 12 G CA -0.260 44.394 45.100 -0.744 0.000 0.856 12 G HN 0.195 nan 8.290 nan 0.000 0.538 13 P HA 0.177 nan 4.420 nan 0.000 0.236 13 P C 1.269 178.505 177.300 -0.107 0.000 1.177 13 P CA 1.372 64.416 63.100 -0.093 0.000 0.773 13 P CB 0.009 31.696 31.700 -0.021 0.000 0.878 14 G N 0.901 109.608 108.800 -0.154 0.000 2.594 14 G HA2 0.084 4.044 3.960 -0.000 0.000 0.243 14 G HA3 0.084 4.044 3.960 -0.000 0.000 0.243 14 G C 0.485 175.285 174.900 -0.166 0.000 1.229 14 G CA -0.392 44.605 45.100 -0.172 0.000 0.843 14 G HN 0.065 nan 8.290 nan 0.000 0.578 15 K N 0.550 120.868 120.400 -0.137 0.000 2.372 15 K HA 0.317 4.637 4.320 -0.000 0.000 0.200 15 K C 1.156 177.686 176.600 -0.118 0.000 1.022 15 K CA -0.104 56.117 56.287 -0.110 0.000 1.125 15 K CB 0.818 33.271 32.500 -0.078 0.000 0.855 15 K HN 0.495 nan 8.250 nan 0.000 0.524 16 A N 1.751 124.475 122.820 -0.160 0.000 2.280 16 A HA 0.312 4.632 4.320 -0.000 0.000 0.268 16 A C -0.089 177.403 177.584 -0.153 0.000 1.111 16 A CA -0.269 51.677 52.037 -0.151 0.000 0.814 16 A CB 0.343 19.239 19.000 -0.173 0.000 1.093 16 A HN 0.253 nan 8.150 nan 0.000 0.498 17 R N 0.215 120.643 120.500 -0.119 0.000 2.585 17 R HA 0.319 4.659 4.340 -0.000 0.000 0.278 17 R C -1.404 174.838 176.300 -0.097 0.000 1.663 17 R CA -0.159 55.878 56.100 -0.106 0.000 1.592 17 R CB 0.729 30.984 30.300 -0.074 0.000 1.200 17 R HN 0.628 nan 8.270 nan 0.000 0.611 18 I N 2.331 122.832 120.570 -0.114 0.000 2.336 18 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 18 I C -0.262 175.778 176.117 -0.128 0.000 0.991 18 I CA -0.801 60.453 61.300 -0.078 0.000 1.227 18 I CB 0.769 38.762 38.000 -0.012 0.000 1.366 18 I HN 0.284 nan 8.210 nan 0.000 0.466 19 I N 8.346 128.837 120.570 -0.131 0.000 2.379 19 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 19 I C 0.470 176.429 176.117 -0.264 0.000 1.063 19 I CA 0.092 61.264 61.300 -0.214 0.000 1.351 19 I CB -0.352 37.548 38.000 -0.167 0.000 1.410 19 I HN 0.577 nan 8.210 nan 0.000 0.505 20 R N 5.192 125.429 120.500 -0.438 0.000 2.923 20 R HA 0.540 4.880 4.340 -0.000 0.000 0.252 20 R C -1.129 175.060 176.300 -0.185 0.000 1.130 20 R CA -0.905 55.006 56.100 -0.316 0.000 1.043 20 R CB 1.521 31.563 30.300 -0.431 0.000 1.205 20 R HN 0.277 nan 8.270 nan 0.000 0.495 21 Y N 0.346 120.847 120.300 0.335 0.000 2.420 21 Y HA 0.462 5.011 4.550 -0.001 0.000 0.334 21 Y C 0.173 176.538 175.900 0.774 0.000 1.094 21 Y CA -0.690 57.695 58.100 0.474 0.000 1.126 21 Y CB 1.286 39.919 38.460 0.289 0.000 1.217 21 Y HN 0.472 nan 8.280 nan 0.000 0.462 22 F N -0.225 120.096 119.950 0.619 0.000 2.613 22 F HA 0.568 5.095 4.527 -0.001 0.000 0.314 22 F C -1.754 174.284 175.800 0.398 0.000 1.075 22 F CA -1.912 56.381 58.000 0.487 0.000 0.945 22 F CB 1.100 40.174 39.000 0.124 0.000 1.310 22 F HN 0.435 nan 8.300 nan 0.000 0.467 23 Y N 3.041 123.486 120.300 0.242 0.000 2.365 23 Y HA 0.288 4.837 4.550 -0.000 0.000 0.340 23 Y C -0.093 175.836 175.900 0.048 0.000 1.016 23 Y CA -0.339 57.767 58.100 0.009 0.000 1.196 23 Y CB 0.470 38.978 38.460 0.079 0.000 1.167 23 Y HN 0.765 nan 8.280 nan 0.000 0.509 24 N N 5.214 123.525 118.700 -0.647 0.000 2.469 24 N HA 0.164 4.904 4.740 -0.000 0.000 0.239 24 N C 0.320 175.465 175.510 -0.608 0.000 1.053 24 N CA 0.415 53.246 53.050 -0.365 0.000 0.937 24 N CB 1.262 39.569 38.487 -0.301 0.000 1.163 24 N HN 0.904 nan 8.380 nan 0.000 0.509 25 A N 4.798 127.436 122.820 -0.304 0.000 1.969 25 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 25 A C 2.070 179.591 177.584 -0.106 0.000 1.169 25 A CA 1.225 53.162 52.037 -0.166 0.000 0.635 25 A CB -0.393 18.689 19.000 0.137 0.000 0.810 25 A HN 0.788 nan 8.150 nan 0.000 0.445 26 K N 0.180 120.537 120.400 -0.071 0.000 2.057 26 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 26 K C 1.838 178.394 176.600 -0.074 0.000 1.049 26 K CA 1.692 57.953 56.287 -0.044 0.000 0.931 26 K CB -0.426 32.065 32.500 -0.016 0.000 0.714 26 K HN 0.294 nan 8.250 nan 0.000 0.440 27 A N 0.554 123.298 122.820 -0.127 0.000 2.132 27 A HA 0.223 4.543 4.320 -0.000 0.000 0.213 27 A C 1.534 179.024 177.584 -0.156 0.000 1.154 27 A CA 0.923 52.884 52.037 -0.127 0.000 0.753 27 A CB -0.429 18.490 19.000 -0.135 0.000 0.826 27 A HN 0.655 nan 8.150 nan 0.000 0.469 28 G N -1.094 107.545 108.800 -0.267 0.000 2.198 28 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.260 28 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.260 28 G C -0.126 174.649 174.900 -0.209 0.000 1.025 28 G CA 0.817 45.788 45.100 -0.214 0.000 0.769 28 G HN 1.408 nan 8.290 nan 0.000 0.507 29 L N -4.018 116.981 121.223 -0.373 0.000 2.397 29 L HA 1.030 5.370 4.340 -0.000 0.000 0.251 29 L C 0.152 176.853 176.870 -0.281 0.000 1.064 29 L CA -1.387 53.337 54.840 -0.194 0.000 0.859 29 L CB 0.759 42.749 42.059 -0.115 0.000 1.468 29 L HN 0.896 nan 8.230 nan 0.000 0.411 30 A N 0.061 122.807 122.820 -0.124 0.000 2.327 30 A HA 0.808 5.127 4.320 -0.000 0.000 0.283 30 A C -0.419 177.089 177.584 -0.126 0.000 1.127 30 A CA -0.208 51.758 52.037 -0.118 0.000 0.810 30 A CB 0.511 19.501 19.000 -0.016 0.000 1.066 30 A HN 0.741 nan 8.150 nan 0.000 0.492 31 Q N -0.366 119.257 119.800 -0.294 0.000 2.544 31 Q HA 0.587 4.926 4.340 -0.000 0.000 0.291 31 Q C -0.584 175.438 176.000 0.037 0.000 1.068 31 Q CA -0.857 54.833 55.803 -0.189 0.000 0.785 31 Q CB 2.251 30.773 28.738 -0.360 0.000 1.481 31 Q HN 0.849 nan 8.270 nan 0.000 0.430 32 T N -1.359 113.281 114.554 0.144 0.000 2.943 32 T HA 0.807 5.157 4.350 -0.000 0.000 0.284 32 T C -0.495 174.486 174.700 0.467 0.000 1.015 32 T CA -0.574 61.605 62.100 0.132 0.000 1.042 32 T CB 0.588 69.362 68.868 -0.157 0.000 1.055 32 T HN 0.526 nan 8.240 nan 0.000 0.500 33 F N -1.306 118.728 119.950 0.140 0.000 2.711 33 F HA 0.723 5.249 4.527 -0.002 0.000 0.313 33 F C -1.695 174.134 175.800 0.047 0.000 1.141 33 F CA -1.727 56.332 58.000 0.099 0.000 0.941 33 F CB 0.985 40.009 39.000 0.039 0.000 1.349 33 F HN 0.425 nan 8.300 nan 0.000 0.464 34 V N 2.874 122.784 119.914 -0.007 0.000 2.385 34 V HA 0.176 4.296 4.120 -0.000 0.000 0.269 34 V C -0.986 175.026 176.094 -0.136 0.000 1.043 34 V CA -0.377 61.846 62.300 -0.130 0.000 0.906 34 V CB 0.503 32.311 31.823 -0.026 0.000 0.995 34 V HN 0.695 nan 8.190 nan 0.000 0.467 35 Y N 3.626 123.665 120.300 -0.435 0.000 2.360 35 Y HA 0.630 5.178 4.550 -0.003 0.000 0.337 35 Y C 1.095 176.904 175.900 -0.150 0.000 1.039 35 Y CA -1.125 56.804 58.100 -0.284 0.000 1.109 35 Y CB 1.981 40.203 38.460 -0.397 0.000 1.201 35 Y HN 0.588 nan 8.280 nan 0.000 0.458 36 G N 2.098 110.535 108.800 -0.606 0.000 2.920 36 G HA2 0.310 4.270 3.960 -0.000 0.000 0.208 36 G HA3 0.310 4.270 3.960 -0.000 0.000 0.208 36 G C 1.031 175.498 174.900 -0.721 0.000 1.159 36 G CA 0.177 44.955 45.100 -0.538 0.000 0.784 36 G HN 1.656 nan 8.290 nan 0.000 0.535 37 G N -1.510 106.443 108.800 -1.412 0.000 2.157 37 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.248 37 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.248 37 G C 0.216 174.868 174.900 -0.414 0.000 0.979 37 G CA 0.669 45.288 45.100 -0.803 0.000 0.650 37 G HN 1.644 nan 8.290 nan 0.000 0.529 38 V N -5.121 114.567 119.914 -0.378 0.000 2.932 38 V HA 0.875 4.995 4.120 -0.000 0.000 0.307 38 V C 0.502 176.702 176.094 0.177 0.000 1.147 38 V CA -0.808 61.483 62.300 -0.015 0.000 0.951 38 V CB 1.881 33.684 31.823 -0.033 0.000 1.031 38 V HN 0.821 nan 8.190 nan 0.000 0.426 39 R N -0.052 120.576 120.500 0.212 0.000 3.336 39 R HA -0.142 4.198 4.340 -0.000 0.000 0.260 39 R C 0.454 176.962 176.300 0.347 0.000 1.032 39 R CA 1.061 57.299 56.100 0.230 0.000 0.693 39 R CB -2.341 28.080 30.300 0.201 0.000 1.134 39 R HN 1.868 nan 8.270 nan 0.000 0.433 40 A N 1.051 124.067 122.820 0.327 0.000 2.507 40 A HA 0.202 4.522 4.320 -0.000 0.000 0.235 40 A C 0.860 178.492 177.584 0.080 0.000 1.070 40 A CA 0.455 52.606 52.037 0.189 0.000 0.768 40 A CB 0.439 19.363 19.000 -0.128 0.000 1.011 40 A HN 0.353 nan 8.150 nan 0.000 0.502 41 K N 0.128 120.563 120.400 0.058 0.000 2.209 41 K HA 0.335 4.655 4.320 -0.000 0.000 0.238 41 K C 0.923 177.389 176.600 -0.223 0.000 1.028 41 K CA -0.664 55.556 56.287 -0.112 0.000 0.935 41 K CB 0.668 33.088 32.500 -0.133 0.000 1.162 41 K HN 0.652 nan 8.250 nan 0.000 0.485 42 R N 0.419 120.715 120.500 -0.341 0.000 2.246 42 R HA -0.006 4.334 4.340 -0.000 0.000 0.199 42 R C 0.515 176.465 176.300 -0.584 0.000 0.984 42 R CA 0.231 55.925 56.100 -0.677 0.000 1.015 42 R CB -0.045 29.438 30.300 -1.361 0.000 0.930 42 R HN 0.349 nan 8.270 nan 0.000 0.475 43 N N 2.071 120.701 118.700 -0.116 0.000 3.245 43 N HA -0.035 4.705 4.740 -0.000 0.000 0.296 43 N C -1.388 174.144 175.510 0.037 0.000 1.254 43 N CA 0.117 53.267 53.050 0.168 0.000 1.190 43 N CB -0.249 38.452 38.487 0.356 0.000 1.460 43 N HN 0.054 nan 8.380 nan 0.000 0.538 44 N N 2.189 120.672 118.700 -0.360 0.000 2.616 44 N HA 0.200 4.939 4.740 -0.000 0.000 0.281 44 N C -1.951 173.310 175.510 -0.414 0.000 1.145 44 N CA -0.239 52.757 53.050 -0.090 0.000 0.919 44 N CB 0.108 38.537 38.487 -0.097 0.000 1.509 44 N HN -0.027 nan 8.380 nan 0.000 0.537 45 F N 1.133 121.235 119.950 0.253 0.000 2.577 45 F HA 0.524 5.053 4.527 0.003 0.000 0.318 45 F C 1.573 177.516 175.800 0.240 0.000 1.065 45 F CA -0.681 57.438 58.000 0.199 0.000 0.929 45 F CB 1.497 40.623 39.000 0.210 0.000 1.237 45 F HN 0.476 nan 8.300 nan 0.000 0.468 46 K N 0.063 120.675 120.400 0.353 0.000 2.365 46 K HA 0.365 4.685 4.320 -0.000 0.000 0.197 46 K C 0.519 177.309 176.600 0.317 0.000 1.042 46 K CA 1.184 57.642 56.287 0.285 0.000 0.987 46 K CB -0.392 32.206 32.500 0.163 0.000 0.779 46 K HN 0.683 nan 8.250 nan 0.000 0.484 47 S N -3.328 112.468 115.700 0.160 0.000 2.618 47 S HA 0.676 5.145 4.470 -0.000 0.000 0.277 47 S C 1.188 175.369 174.600 -0.699 0.000 1.138 47 S CA -0.103 57.929 58.200 -0.279 0.000 0.844 47 S CB 1.614 64.721 63.200 -0.154 0.000 1.127 47 S HN 0.492 nan 8.310 nan 0.000 0.474 48 A N 0.922 123.040 122.820 -1.170 0.000 1.898 48 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 48 A C 2.270 179.629 177.584 -0.375 0.000 1.181 48 A CA 2.045 53.618 52.037 -0.773 0.000 0.620 48 A CB -1.919 16.729 19.000 -0.587 0.000 0.819 48 A HN 1.346 nan 8.150 nan 0.000 0.442 49 E N -0.014 120.008 120.200 -0.297 0.000 2.118 49 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 49 E C 1.726 178.205 176.600 -0.202 0.000 0.992 49 E CA 1.772 58.057 56.400 -0.192 0.000 0.804 49 E CB -0.804 28.816 29.700 -0.134 0.000 0.741 49 E HN 0.667 nan 8.360 nan 0.000 0.458 50 D N -0.492 119.785 120.400 -0.204 0.000 2.149 50 D HA 0.092 4.732 4.640 -0.000 0.000 0.201 50 D C 2.191 178.129 176.300 -0.604 0.000 0.972 50 D CA 1.559 55.437 54.000 -0.202 0.000 0.835 50 D CB -0.318 40.500 40.800 0.030 0.000 0.966 50 D HN 0.391 nan 8.370 nan 0.000 0.476 51 A N 0.408 122.742 122.820 -0.810 0.000 1.902 51 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 51 A C 2.517 179.714 177.584 -0.646 0.000 1.181 51 A CA 1.097 52.348 52.037 -1.310 0.000 0.623 51 A CB -0.786 17.912 19.000 -0.503 0.000 0.818 51 A HN 0.354 nan 8.150 nan 0.000 0.443 52 L N -1.110 119.909 121.223 -0.341 0.000 2.056 52 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 52 L C 3.350 180.073 176.870 -0.244 0.000 1.078 52 L CA 1.320 56.033 54.840 -0.211 0.000 0.749 52 L CB -0.712 41.277 42.059 -0.117 0.000 0.901 52 L HN 0.526 nan 8.230 nan 0.000 0.433 53 R N -0.061 120.305 120.500 -0.224 0.000 2.091 53 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 53 R C 2.115 178.319 176.300 -0.160 0.000 1.136 53 R CA 2.257 58.262 56.100 -0.159 0.000 0.959 53 R CB -2.037 28.196 30.300 -0.112 0.000 0.856 53 R HN 0.389 nan 8.270 nan 0.000 0.437 54 T N -1.353 113.078 114.554 -0.206 0.000 2.851 54 T HA -0.030 4.319 4.350 -0.000 0.000 0.262 54 T C 1.810 176.391 174.700 -0.199 0.000 1.043 54 T CA 1.403 63.450 62.100 -0.088 0.000 1.140 54 T CB -0.148 68.798 68.868 0.129 0.000 0.872 54 T HN 0.589 nan 8.240 nan 0.000 0.446 55 c N 0.714 119.070 118.600 -0.407 0.000 3.403 55 c HA 0.429 4.999 4.570 -0.000 0.000 0.317 55 c C 2.694 176.191 174.090 -0.988 0.000 1.346 55 c CA -0.629 55.296 56.329 -0.673 0.000 1.743 55 c CB -0.565 41.457 42.510 -0.813 0.000 2.308 55 c HN 0.659 nan 8.230 nan 0.000 0.675 56 G N 0.754 109.151 108.800 -0.672 0.000 2.623 56 G HA2 0.325 4.284 3.960 -0.000 0.000 0.214 56 G HA3 0.325 4.284 3.960 -0.000 0.000 0.214 56 G C 0.922 175.696 174.900 -0.211 0.000 1.138 56 G CA 0.899 45.736 45.100 -0.439 0.000 0.794 56 G HN 0.571 nan 8.290 nan 0.000 0.535 57 G N 0.000 108.674 108.800 -0.209 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 45.028 45.100 -0.121 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925