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 1sqq_1_I DATA FIRST_RESID 1 DATA SEQUENCE MLSVAARSGP FAPVLSATSR GVAGALRPLV QAAVPATSES PVLDLKRSVL DATA SEQUENCE CRESLRG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 0.775 121.999 121.223 0.002 0.000 2.283 2 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 2 L C 0.250 177.123 176.870 0.004 0.000 1.033 2 L CA -0.188 54.654 54.840 0.002 0.000 0.848 2 L CB 1.538 43.598 42.059 0.002 0.000 1.226 2 L HN 0.132 nan 8.230 nan 0.000 0.429 3 S N 1.683 117.386 115.700 0.005 0.000 2.511 3 S HA 0.294 4.764 4.470 -0.000 0.000 0.233 3 S C 0.828 175.434 174.600 0.010 0.000 1.104 3 S CA -0.505 57.700 58.200 0.008 0.000 1.129 3 S CB 0.977 64.183 63.200 0.010 0.000 1.159 3 S HN 0.251 nan 8.310 nan 0.000 0.451 4 V N 4.608 124.529 119.914 0.010 0.000 2.287 4 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 4 V C 2.800 178.899 176.094 0.008 0.000 1.053 4 V CA 2.600 64.904 62.300 0.007 0.000 1.027 4 V CB -1.290 30.538 31.823 0.009 0.000 0.646 4 V HN 0.932 nan 8.190 nan 0.000 0.447 5 A N 0.525 123.357 122.820 0.020 0.000 2.007 5 A HA -0.264 4.056 4.320 -0.000 0.000 0.214 5 A C 2.111 179.707 177.584 0.020 0.000 1.302 5 A CA 2.579 54.634 52.037 0.030 0.000 0.770 5 A CB -1.301 17.730 19.000 0.053 0.000 0.831 5 A HN 0.805 nan 8.150 nan 0.000 0.491 6 A N -1.542 121.292 122.820 0.022 0.000 2.268 6 A HA 0.229 4.549 4.320 -0.000 0.000 0.221 6 A C 1.720 179.309 177.584 0.009 0.000 1.287 6 A CA 0.965 53.013 52.037 0.018 0.000 0.902 6 A CB -0.622 18.390 19.000 0.020 0.000 0.877 6 A HN 0.531 nan 8.150 nan 0.000 0.487 7 R N -0.258 120.245 120.500 0.004 0.000 2.189 7 R HA 0.041 4.381 4.340 -0.000 0.000 0.223 7 R C -0.111 176.184 176.300 -0.008 0.000 1.092 7 R CA 1.130 57.229 56.100 -0.003 0.000 0.989 7 R CB -0.121 30.176 30.300 -0.005 0.000 0.876 7 R HN 0.336 nan 8.270 nan 0.000 0.457 8 S N -2.734 112.960 115.700 -0.010 0.000 3.687 8 S HA 0.134 4.604 4.470 -0.000 0.000 0.794 8 S C -0.274 174.311 174.600 -0.024 0.000 0.438 8 S CA 0.011 58.208 58.200 -0.006 0.000 1.315 8 S CB -0.965 62.235 63.200 0.001 0.000 0.703 8 S HN 0.686 nan 8.310 nan 0.000 1.011 9 G N 3.224 111.997 108.800 -0.044 0.000 3.358 9 G HA2 0.239 4.199 3.960 -0.000 0.000 0.106 9 G HA3 0.239 4.199 3.960 -0.000 0.000 0.106 9 G C -3.041 171.740 174.900 -0.199 0.000 1.614 9 G CA 0.425 45.463 45.100 -0.103 0.000 1.046 9 G HN 0.602 nan 8.290 nan 0.000 0.320 10 P HA 0.427 nan 4.420 nan 0.000 0.274 10 P C -0.719 176.493 177.300 -0.146 0.000 1.256 10 P CA -0.267 62.715 63.100 -0.196 0.000 0.795 10 P CB 0.647 32.300 31.700 -0.078 0.000 1.038 11 F N -0.025 119.925 119.950 -0.000 0.000 2.429 11 F HA 0.377 4.904 4.527 -0.000 0.000 0.348 11 F C 0.890 176.690 175.800 -0.000 0.000 1.109 11 F CA -0.504 57.496 58.000 -0.000 0.000 1.232 11 F CB 0.791 39.791 39.000 -0.000 0.000 1.157 11 F HN 0.257 nan 8.300 nan 0.000 0.564 12 A N 6.297 129.307 122.820 0.317 0.000 2.363 12 A HA 0.505 4.825 4.320 -0.000 0.000 0.296 12 A C -2.648 174.956 177.584 0.033 0.000 1.237 12 A CA -1.587 50.528 52.037 0.130 0.000 0.773 12 A CB 0.400 19.458 19.000 0.097 0.000 1.153 12 A HN 0.361 nan 8.150 nan 0.000 0.473 13 P HA 0.486 nan 4.420 nan 0.000 0.276 13 P C -0.685 176.601 177.300 -0.023 0.000 1.244 13 P CA -0.226 62.846 63.100 -0.047 0.000 0.801 13 P CB 1.557 33.230 31.700 -0.045 0.000 1.006 14 V N 2.140 122.034 119.914 -0.033 0.000 2.655 14 V HA 0.276 4.396 4.120 -0.000 0.000 0.301 14 V C -0.013 176.066 176.094 -0.024 0.000 1.082 14 V CA -0.633 61.655 62.300 -0.021 0.000 0.899 14 V CB 1.990 33.803 31.823 -0.017 0.000 1.014 14 V HN 0.476 nan 8.190 nan 0.000 0.429 15 L N 2.109 123.321 121.223 -0.017 0.000 2.335 15 L HA 0.839 5.179 4.340 -0.000 0.000 0.268 15 L C 0.131 176.994 176.870 -0.012 0.000 1.016 15 L CA -0.055 54.776 54.840 -0.016 0.000 0.805 15 L CB 2.239 44.290 42.059 -0.013 0.000 1.311 15 L HN 0.813 nan 8.230 nan 0.000 0.456 16 S N -1.010 114.683 115.700 -0.011 0.000 2.537 16 S HA 0.485 4.955 4.470 -0.000 0.000 0.271 16 S C 0.582 175.178 174.600 -0.007 0.000 1.148 16 S CA 0.057 58.252 58.200 -0.008 0.000 0.868 16 S CB 1.834 65.028 63.200 -0.009 0.000 1.115 16 S HN 0.764 nan 8.310 nan 0.000 0.461 17 A N 2.044 124.861 122.820 -0.006 0.000 1.896 17 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 17 A C 2.085 179.665 177.584 -0.006 0.000 1.206 17 A CA 3.159 55.193 52.037 -0.005 0.000 0.647 17 A CB -1.133 17.864 19.000 -0.004 0.000 0.828 17 A HN 0.911 nan 8.150 nan 0.000 0.455 18 T N -2.906 111.645 114.554 -0.006 0.000 3.311 18 T HA 0.193 4.542 4.350 -0.000 0.000 0.239 18 T C 1.364 176.060 174.700 -0.006 0.000 0.976 18 T CA 1.172 63.269 62.100 -0.005 0.000 1.283 18 T CB -0.902 67.963 68.868 -0.004 0.000 1.113 18 T HN 0.697 nan 8.240 nan 0.000 0.392 19 S N 1.351 117.047 115.700 -0.007 0.000 2.596 19 S HA 0.567 5.037 4.470 -0.000 0.000 0.262 19 S C 0.061 174.654 174.600 -0.011 0.000 1.218 19 S CA -0.878 57.317 58.200 -0.008 0.000 0.998 19 S CB 0.180 63.375 63.200 -0.008 0.000 1.060 19 S HN 0.654 nan 8.310 nan 0.000 0.552 20 R N -0.625 119.868 120.500 -0.013 0.000 2.732 20 R HA 0.574 4.914 4.340 -0.000 0.000 0.278 20 R C 0.242 176.529 176.300 -0.022 0.000 0.976 20 R CA -0.654 55.436 56.100 -0.017 0.000 0.963 20 R CB 1.103 31.393 30.300 -0.017 0.000 1.150 20 R HN 0.806 nan 8.270 nan 0.000 0.478 21 G N 1.176 109.960 108.800 -0.027 0.000 2.313 21 G HA2 0.291 4.251 3.960 -0.000 0.000 0.250 21 G HA3 0.291 4.251 3.960 -0.000 0.000 0.250 21 G C -0.119 174.752 174.900 -0.048 0.000 1.281 21 G CA -0.205 44.874 45.100 -0.036 0.000 0.917 21 G HN 0.233 nan 8.290 nan 0.000 0.501 22 V N 1.555 121.436 119.914 -0.054 0.000 2.815 22 V HA 0.883 5.003 4.120 -0.000 0.000 0.314 22 V C 0.472 176.498 176.094 -0.114 0.000 1.064 22 V CA -0.550 61.708 62.300 -0.070 0.000 0.952 22 V CB 1.402 33.198 31.823 -0.044 0.000 1.020 22 V HN 1.151 nan 8.190 nan 0.000 0.439 23 A N 1.644 124.359 122.820 -0.175 0.000 2.486 23 A HA 0.930 5.250 4.320 -0.000 0.000 0.289 23 A C 0.682 178.101 177.584 -0.274 0.000 1.176 23 A CA 0.064 51.904 52.037 -0.328 0.000 0.757 23 A CB 1.443 20.098 19.000 -0.574 0.000 1.337 23 A HN 0.986 nan 8.150 nan 0.000 0.423 24 G N -0.680 107.932 108.800 -0.314 0.000 2.682 24 G HA2 0.514 4.474 3.960 -0.000 0.000 0.221 24 G HA3 0.514 4.474 3.960 -0.000 0.000 0.221 24 G C 0.645 175.730 174.900 0.310 0.000 1.386 24 G CA 1.498 46.730 45.100 0.220 0.000 0.909 24 G HN 1.670 nan 8.290 nan 0.000 0.558 25 A N -1.658 121.521 122.820 0.599 0.000 3.785 25 A HA 0.770 5.090 4.320 -0.000 0.000 0.171 25 A C -1.497 176.165 177.584 0.129 0.000 0.708 25 A CA -0.333 51.861 52.037 0.261 0.000 0.959 25 A CB 0.216 19.309 19.000 0.155 0.000 1.828 25 A HN 0.491 nan 8.150 nan 0.000 0.804 26 L N 1.028 122.234 121.223 -0.027 0.000 2.448 26 L HA 0.361 4.701 4.340 -0.000 0.000 0.257 26 L C -0.570 176.257 176.870 -0.072 0.000 1.504 26 L CA -0.465 54.358 54.840 -0.028 0.000 0.852 26 L CB 1.111 43.169 42.059 -0.002 0.000 1.051 26 L HN 0.792 nan 8.230 nan 0.000 0.518 27 R N 0.378 120.821 120.500 -0.094 0.000 3.614 27 R HA -0.167 4.173 4.340 -0.000 0.000 0.098 27 R C -2.625 173.678 176.300 0.005 0.000 1.028 27 R CA -0.018 56.058 56.100 -0.040 0.000 0.827 27 R CB -1.272 29.012 30.300 -0.026 0.000 1.901 27 R HN 0.226 nan 8.270 nan 0.000 0.174 28 P HA 0.040 nan 4.420 nan 0.000 0.276 28 P C 0.189 177.509 177.300 0.032 0.000 1.235 28 P CA -0.560 62.551 63.100 0.018 0.000 0.772 28 P CB 1.100 32.806 31.700 0.010 0.000 0.871 29 L N 4.650 125.896 121.223 0.040 0.000 2.131 29 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 29 L C 2.125 179.007 176.870 0.020 0.000 1.087 29 L CA 1.493 56.351 54.840 0.030 0.000 0.767 29 L CB -0.422 41.656 42.059 0.031 0.000 0.917 29 L HN 0.155 nan 8.230 nan 0.000 0.441 30 V N -1.422 118.504 119.914 0.020 0.000 2.307 30 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 30 V C 1.656 177.757 176.094 0.013 0.000 1.045 30 V CA 1.301 63.612 62.300 0.018 0.000 1.024 30 V CB -1.194 30.640 31.823 0.020 0.000 0.651 30 V HN 0.478 nan 8.190 nan 0.000 0.449 31 Q N 0.975 120.781 119.800 0.010 0.000 2.294 31 Q HA 0.457 4.797 4.340 -0.000 0.000 0.222 31 Q C 0.842 176.847 176.000 0.008 0.000 0.903 31 Q CA 0.676 56.484 55.803 0.008 0.000 0.966 31 Q CB -0.171 28.570 28.738 0.006 0.000 1.091 31 Q HN 0.673 nan 8.270 nan 0.000 0.438 32 A N -0.444 122.381 122.820 0.009 0.000 2.538 32 A HA 0.538 4.858 4.320 -0.000 0.000 0.276 32 A C 1.099 178.689 177.584 0.009 0.000 0.908 32 A CA -0.003 52.039 52.037 0.009 0.000 1.042 32 A CB 0.381 19.387 19.000 0.010 0.000 1.218 32 A HN 0.301 nan 8.150 nan 0.000 0.517 33 A N -0.742 122.083 122.820 0.009 0.000 2.278 33 A HA 0.524 4.844 4.320 -0.000 0.000 0.212 33 A C 1.120 178.708 177.584 0.006 0.000 1.213 33 A CA 1.281 53.323 52.037 0.008 0.000 0.840 33 A CB -0.024 18.981 19.000 0.008 0.000 0.866 33 A HN 0.670 nan 8.150 nan 0.000 0.489 34 V N -0.768 119.150 119.914 0.006 0.000 3.180 34 V HA 0.111 4.231 4.120 -0.000 0.000 0.246 34 V C -2.043 174.054 176.094 0.004 0.000 1.545 34 V CA 0.081 62.384 62.300 0.005 0.000 1.138 34 V CB 0.263 32.090 31.823 0.005 0.000 0.978 34 V HN 0.439 nan 8.190 nan 0.000 0.437 35 P HA 0.842 nan 4.420 nan 0.000 0.283 35 P C -0.835 176.468 177.300 0.005 0.000 1.271 35 P CA -0.235 62.867 63.100 0.004 0.000 0.841 35 P CB 1.975 33.677 31.700 0.004 0.000 1.122 36 A N -0.971 121.852 122.820 0.004 0.000 2.529 36 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 36 A C -0.385 177.201 177.584 0.004 0.000 1.205 36 A CA -0.173 51.867 52.037 0.004 0.000 0.671 36 A CB -0.095 18.907 19.000 0.004 0.000 1.301 36 A HN 0.631 nan 8.150 nan 0.000 0.450 37 T N -0.127 114.429 114.554 0.004 0.000 3.760 37 T HA -0.156 4.194 4.350 -0.000 0.000 0.366 37 T C 0.388 175.090 174.700 0.004 0.000 0.761 37 T CA 1.501 63.603 62.100 0.004 0.000 1.887 37 T CB -1.751 67.119 68.868 0.003 0.000 1.811 37 T HN 1.512 nan 8.240 nan 0.000 0.749 38 S N 1.013 116.716 115.700 0.005 0.000 3.489 38 S HA 0.394 4.864 4.470 -0.000 0.000 0.227 38 S C 0.757 175.361 174.600 0.006 0.000 1.360 38 S CA -0.746 57.458 58.200 0.006 0.000 0.934 38 S CB 0.189 63.394 63.200 0.008 0.000 1.410 38 S HN 0.648 nan 8.310 nan 0.000 0.483 39 E N 2.355 122.557 120.200 0.005 0.000 3.570 39 E HA 0.674 5.024 4.350 -0.000 0.000 0.298 39 E C -0.174 176.429 176.600 0.005 0.000 1.489 39 E CA -0.285 56.117 56.400 0.004 0.000 1.457 39 E CB 0.030 29.732 29.700 0.003 0.000 1.247 39 E HN 0.631 nan 8.360 nan 0.000 0.778 40 S N -2.967 112.735 115.700 0.004 0.000 2.694 40 S HA 0.002 4.472 4.470 -0.000 0.000 0.784 40 S C -2.760 171.840 174.600 0.001 0.000 0.785 40 S CA -0.747 57.455 58.200 0.002 0.000 1.565 40 S CB -1.974 61.228 63.200 0.003 0.000 1.132 40 S HN 0.640 nan 8.310 nan 0.000 0.234 41 P HA -0.021 nan 4.420 nan 0.000 0.255 41 P C -0.298 177.000 177.300 -0.003 0.000 1.104 41 P CA 0.245 63.343 63.100 -0.003 0.000 0.764 41 P CB -0.037 31.660 31.700 -0.004 0.000 0.682 42 V N 6.599 126.511 119.914 -0.003 0.000 2.220 42 V HA 0.275 4.395 4.120 -0.000 0.000 0.265 42 V C 0.452 176.543 176.094 -0.004 0.000 1.078 42 V CA -0.035 62.263 62.300 -0.004 0.000 0.872 42 V CB -0.506 31.315 31.823 -0.003 0.000 1.121 42 V HN 0.493 nan 8.190 nan 0.000 0.460 43 L N 4.226 125.446 121.223 -0.005 0.000 1.598 43 L HA 0.022 4.362 4.340 -0.000 0.000 0.671 43 L C -1.639 175.227 176.870 -0.006 0.000 1.311 43 L CA -0.121 54.715 54.840 -0.006 0.000 1.381 43 L CB -0.453 41.603 42.059 -0.006 0.000 2.249 43 L HN 0.736 nan 8.230 nan 0.000 0.992 44 D N -0.004 120.392 120.400 -0.006 0.000 2.654 44 D HA 0.472 5.112 4.640 -0.000 0.000 0.231 44 D C 0.004 176.299 176.300 -0.007 0.000 1.239 44 D CA -0.842 53.154 54.000 -0.006 0.000 0.790 44 D CB 0.915 41.712 40.800 -0.004 0.000 1.480 44 D HN 0.193 nan 8.370 nan 0.000 0.442 45 L N -0.317 120.902 121.223 -0.007 0.000 2.919 45 L HA 0.060 4.400 4.340 -0.000 0.000 0.289 45 L C 0.887 177.751 176.870 -0.010 0.000 1.050 45 L CA 0.701 55.537 54.840 -0.008 0.000 1.071 45 L CB -0.999 41.056 42.059 -0.007 0.000 1.499 45 L HN 0.426 nan 8.230 nan 0.000 0.443 46 K N 2.291 122.684 120.400 -0.011 0.000 1.994 46 K HA 0.595 4.915 4.320 -0.000 0.000 0.249 46 K C -1.187 175.405 176.600 -0.014 0.000 0.688 46 K CA -1.024 55.254 56.287 -0.014 0.000 0.534 46 K CB 1.604 34.096 32.500 -0.013 0.000 1.597 46 K HN 0.478 nan 8.250 nan 0.000 0.464 47 R N 0.350 120.842 120.500 -0.014 0.000 3.062 47 R HA 0.235 4.575 4.340 -0.000 0.000 0.279 47 R C -1.842 174.449 176.300 -0.015 0.000 1.003 47 R CA -0.258 55.832 56.100 -0.016 0.000 0.872 47 R CB 1.417 31.703 30.300 -0.022 0.000 1.280 47 R HN 0.736 nan 8.270 nan 0.000 0.516 48 S N 0.589 116.280 115.700 -0.015 0.000 2.648 48 S HA 0.785 5.255 4.470 -0.000 0.000 0.305 48 S C -0.710 173.882 174.600 -0.014 0.000 1.094 48 S CA -0.731 57.462 58.200 -0.013 0.000 0.983 48 S CB 2.374 65.569 63.200 -0.010 0.000 1.101 48 S HN 0.320 nan 8.310 nan 0.000 0.514 49 V N 2.391 122.298 119.914 -0.011 0.000 2.914 49 V HA 0.379 4.499 4.120 -0.000 0.000 0.314 49 V C 0.951 177.040 176.094 -0.008 0.000 1.084 49 V CA -0.661 61.632 62.300 -0.011 0.000 0.963 49 V CB 1.278 33.094 31.823 -0.010 0.000 1.025 49 V HN 1.068 nan 8.190 nan 0.000 0.432 50 L N 2.578 123.797 121.223 -0.007 0.000 3.383 50 L HA -0.412 3.928 4.340 -0.000 0.000 0.230 50 L C 1.560 178.426 176.870 -0.007 0.000 4.397 50 L CA 2.405 57.242 54.840 -0.005 0.000 0.401 50 L CB -2.720 39.337 42.059 -0.003 0.000 3.485 50 L HN 1.888 nan 8.230 nan 0.000 0.444 51 C N -0.520 118.777 119.300 -0.006 0.000 0.168 51 C HA -0.222 4.238 4.460 -0.000 0.000 0.017 51 C C 0.698 175.685 174.990 -0.005 0.000 0.171 51 C CA 0.682 59.697 59.018 -0.006 0.000 0.499 51 C CB -1.725 26.010 27.740 -0.008 0.000 3.212 51 C HN 1.150 nan 8.230 nan 0.000 1.118 52 R N 0.488 120.985 120.500 -0.005 0.000 2.643 52 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 52 R C -0.656 175.641 176.300 -0.004 0.000 1.037 52 R CA -0.075 56.023 56.100 -0.005 0.000 0.894 52 R CB 1.423 31.721 30.300 -0.005 0.000 1.238 52 R HN 0.901 nan 8.270 nan 0.000 0.459 53 E N 0.381 120.579 120.200 -0.003 0.000 2.309 53 E HA -0.146 4.204 4.350 -0.000 0.000 0.250 53 E C -1.596 175.003 176.600 -0.002 0.000 1.120 53 E CA 0.745 57.143 56.400 -0.003 0.000 0.730 53 E CB -0.840 28.858 29.700 -0.003 0.000 1.271 53 E HN 0.330 nan 8.360 nan 0.000 0.396 54 S N 0.908 116.607 115.700 -0.002 0.000 2.392 54 S HA 0.595 5.065 4.470 -0.000 0.000 0.246 54 S C -0.951 173.649 174.600 -0.001 0.000 0.999 54 S CA -0.771 57.428 58.200 -0.001 0.000 1.059 54 S CB 0.533 63.732 63.200 -0.002 0.000 1.194 54 S HN 0.261 nan 8.310 nan 0.000 0.421 55 L N 2.659 123.881 121.223 -0.001 0.000 2.690 55 L HA 0.769 5.109 4.340 -0.000 0.000 0.252 55 L C -1.312 175.558 176.870 -0.000 0.000 0.939 55 L CA -0.781 54.058 54.840 -0.001 0.000 1.151 55 L CB 1.530 43.588 42.059 -0.001 0.000 1.606 55 L HN 0.687 nan 8.230 nan 0.000 0.370 56 R N -0.983 119.517 120.500 -0.000 0.000 3.197 56 R HA 0.338 4.678 4.340 -0.000 0.000 0.261 56 R C -0.542 175.757 176.300 -0.000 0.000 1.015 56 R CA 0.131 56.231 56.100 -0.000 0.000 0.949 56 R CB 1.203 31.503 30.300 -0.000 0.000 1.256 56 R HN 0.813 nan 8.270 nan 0.000 0.514 57 G N 0.000 108.800 108.800 -0.000 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 45.100 45.100 -0.000 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925