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 2htm_1_F DATA FIRST_RESID 2 DATA SEQUENCE VWLNGEPRPL EGKTLKEVLE EXGVELKGVA VLLNEEAFLG LEVPDRPLRD DATA SEQUENCE GDVVEVVALX QGG 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.933 176.094 -0.268 0.000 1.182 2 V CA 0.000 62.176 62.300 -0.206 0.000 1.235 2 V CB 0.000 31.777 31.823 -0.077 0.000 1.184 3 W N 5.507 126.812 121.300 0.008 0.000 2.585 3 W HA 0.581 5.241 4.660 -0.000 0.000 0.337 3 W C -0.140 176.385 176.519 0.010 0.000 1.226 3 W CA -0.150 57.200 57.345 0.009 0.000 1.463 3 W CB 0.773 30.239 29.460 0.010 0.000 1.458 3 W HN 0.408 nan 8.180 nan 0.000 0.458 4 L N 5.668 126.995 121.223 0.174 0.000 2.280 4 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 4 L C 0.326 177.269 176.870 0.122 0.000 1.023 4 L CA -0.477 54.434 54.840 0.119 0.000 0.819 4 L CB 0.531 42.623 42.059 0.054 0.000 1.212 4 L HN 0.478 nan 8.230 nan 0.000 0.420 5 N N 4.286 123.052 118.700 0.111 0.000 2.721 5 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 5 N C 0.972 176.544 175.510 0.103 0.000 1.072 5 N CA 1.440 54.542 53.050 0.087 0.000 0.710 5 N CB -1.116 37.409 38.487 0.063 0.000 0.993 5 N HN 1.160 nan 8.380 nan 0.000 0.547 6 G N -2.174 106.719 108.800 0.155 0.000 2.234 6 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.235 6 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.235 6 G C -0.305 174.770 174.900 0.292 0.000 0.997 6 G CA 0.359 45.558 45.100 0.165 0.000 0.623 6 G HN 0.383 nan 8.290 nan 0.000 0.514 7 E N 1.783 122.128 120.200 0.242 0.000 2.191 7 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 7 E C -2.561 174.105 176.600 0.111 0.000 0.972 7 E CA -2.180 54.339 56.400 0.198 0.000 0.804 7 E CB 1.924 31.679 29.700 0.091 0.000 1.110 7 E HN 0.225 nan 8.360 nan 0.000 0.394 8 P HA 0.197 nan 4.420 nan 0.000 0.276 8 P C -0.297 176.820 177.300 -0.304 0.000 1.253 8 P CA -0.182 62.592 63.100 -0.542 0.000 0.766 8 P CB 0.804 32.012 31.700 -0.820 0.000 0.845 9 R N 4.235 124.563 120.500 -0.288 0.000 2.837 9 R HA 0.454 4.794 4.340 -0.000 0.000 0.271 9 R C -2.433 173.764 176.300 -0.171 0.000 0.993 9 R CA -2.265 53.733 56.100 -0.171 0.000 0.931 9 R CB 1.444 31.686 30.300 -0.096 0.000 1.206 9 R HN 0.253 nan 8.270 nan 0.000 0.474 10 P HA 0.221 nan 4.420 nan 0.000 0.212 10 P C 0.295 177.551 177.300 -0.073 0.000 1.816 10 P CA 0.076 63.118 63.100 -0.097 0.000 0.944 10 P CB -0.125 31.530 31.700 -0.074 0.000 1.896 11 L N -0.163 121.014 121.223 -0.076 0.000 2.567 11 L HA 0.090 4.430 4.340 -0.000 0.000 0.225 11 L C 1.418 178.263 176.870 -0.041 0.000 1.119 11 L CA -0.047 54.763 54.840 -0.050 0.000 0.871 11 L CB -0.362 41.672 42.059 -0.042 0.000 1.036 11 L HN 0.214 nan 8.230 nan 0.000 0.459 12 E N 1.415 121.586 120.200 -0.049 0.000 2.585 12 E HA 0.062 4.412 4.350 -0.000 0.000 0.252 12 E C 0.861 177.444 176.600 -0.028 0.000 0.981 12 E CA 0.866 57.245 56.400 -0.036 0.000 0.943 12 E CB 0.548 30.225 29.700 -0.039 0.000 0.923 12 E HN 0.299 nan 8.360 nan 0.000 0.486 13 G N 3.586 112.373 108.800 -0.022 0.000 2.253 13 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.209 13 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.209 13 G C 0.020 174.908 174.900 -0.020 0.000 0.997 13 G CA 0.077 45.165 45.100 -0.020 0.000 0.640 13 G HN 0.527 nan 8.290 nan 0.000 0.496 14 K N 1.130 121.517 120.400 -0.021 0.000 2.106 14 K HA 0.622 4.942 4.320 -0.000 0.000 0.246 14 K C 0.497 177.084 176.600 -0.022 0.000 0.987 14 K CA 0.045 56.319 56.287 -0.021 0.000 0.904 14 K CB 1.316 33.804 32.500 -0.020 0.000 1.071 14 K HN 0.289 nan 8.250 nan 0.000 0.453 15 T N -1.652 112.888 114.554 -0.023 0.000 2.928 15 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 15 T C 1.445 176.128 174.700 -0.028 0.000 1.008 15 T CA -0.799 61.283 62.100 -0.030 0.000 1.057 15 T CB 0.651 69.499 68.868 -0.033 0.000 1.018 15 T HN 0.484 nan 8.240 nan 0.000 0.493 16 L N 0.459 121.661 121.223 -0.036 0.000 2.051 16 L HA -0.173 4.167 4.340 -0.000 0.000 0.214 16 L C 2.846 179.704 176.870 -0.021 0.000 1.076 16 L CA 1.650 56.473 54.840 -0.028 0.000 0.758 16 L CB -0.475 41.554 42.059 -0.049 0.000 0.890 16 L HN 0.746 nan 8.230 nan 0.000 0.433 17 K N 0.075 120.458 120.400 -0.029 0.000 2.026 17 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 17 K C 1.965 178.557 176.600 -0.014 0.000 1.048 17 K CA 1.476 57.751 56.287 -0.020 0.000 0.929 17 K CB -0.071 32.414 32.500 -0.025 0.000 0.713 17 K HN 0.242 nan 8.250 nan 0.000 0.439 18 E N -0.560 119.631 120.200 -0.016 0.000 2.085 18 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 18 E C 1.887 178.481 176.600 -0.010 0.000 0.994 18 E CA 1.416 57.808 56.400 -0.013 0.000 0.801 18 E CB 0.038 29.729 29.700 -0.015 0.000 0.743 18 E HN 0.032 nan 8.360 nan 0.000 0.453 19 V N 1.171 121.079 119.914 -0.010 0.000 2.261 19 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 19 V C 2.307 178.400 176.094 -0.001 0.000 1.047 19 V CA 1.519 63.815 62.300 -0.006 0.000 1.015 19 V CB -0.421 31.399 31.823 -0.004 0.000 0.642 19 V HN 0.300 nan 8.190 nan 0.000 0.446 20 L N -0.416 120.808 121.223 0.001 0.000 2.127 20 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 20 L C 2.543 179.415 176.870 0.003 0.000 1.089 20 L CA 1.622 56.465 54.840 0.005 0.000 0.757 20 L CB -0.525 41.538 42.059 0.006 0.000 0.899 20 L HN 0.435 nan 8.230 nan 0.000 0.434 21 E N -0.507 119.692 120.200 -0.001 0.000 2.046 21 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 21 E C 0.924 177.524 176.600 -0.001 0.000 0.982 21 E CA 0.380 56.779 56.400 -0.001 0.000 0.800 21 E CB 0.216 29.913 29.700 -0.004 0.000 0.756 21 E HN 0.393 nan 8.360 nan 0.000 0.449 25 V N 1.644 121.562 119.914 0.007 0.000 2.540 25 V HA 0.650 4.770 4.120 -0.000 0.000 0.302 25 V C -0.012 176.087 176.094 0.009 0.000 1.035 25 V CA -0.888 61.417 62.300 0.009 0.000 0.873 25 V CB 1.829 33.659 31.823 0.012 0.000 0.992 25 V HN 0.485 nan 8.190 nan 0.000 0.428 26 E N 6.411 126.616 120.200 0.009 0.000 2.398 26 E HA 0.041 4.391 4.350 -0.000 0.000 0.263 26 E C 0.252 176.860 176.600 0.012 0.000 1.046 26 E CA -0.032 56.373 56.400 0.009 0.000 0.908 26 E CB 1.219 30.924 29.700 0.009 0.000 0.963 26 E HN 0.712 nan 8.360 nan 0.000 0.431 27 L N 2.239 123.469 121.223 0.012 0.000 2.270 27 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 27 L C 2.457 179.339 176.870 0.020 0.000 1.104 27 L CA 1.400 56.250 54.840 0.016 0.000 0.804 27 L CB -0.382 41.685 42.059 0.013 0.000 0.937 27 L HN 0.641 nan 8.230 nan 0.000 0.450 28 K N 0.232 120.641 120.400 0.016 0.000 2.103 28 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 28 K C 1.696 178.307 176.600 0.018 0.000 1.052 28 K CA 1.371 57.668 56.287 0.017 0.000 0.945 28 K CB -0.483 32.026 32.500 0.014 0.000 0.722 28 K HN 0.137 nan 8.250 nan 0.000 0.443 29 G N 2.140 110.950 108.800 0.016 0.000 3.124 29 G HA2 0.170 4.130 3.960 -0.000 0.000 0.212 29 G HA3 0.170 4.130 3.960 -0.000 0.000 0.212 29 G C 0.186 175.097 174.900 0.018 0.000 1.181 29 G CA 0.282 45.391 45.100 0.015 0.000 0.803 29 G HN 0.260 nan 8.290 nan 0.000 0.529 30 V N -4.048 115.880 119.914 0.023 0.000 3.102 30 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 30 V C -0.570 175.546 176.094 0.036 0.000 1.135 30 V CA -1.258 61.058 62.300 0.027 0.000 1.022 30 V CB 1.712 33.551 31.823 0.028 0.000 1.056 30 V HN 0.348 nan 8.190 nan 0.000 0.436 31 A N 1.593 124.436 122.820 0.038 0.000 2.355 31 A HA 0.866 5.186 4.320 -0.000 0.000 0.317 31 A C -0.853 176.770 177.584 0.064 0.000 1.094 31 A CA -0.700 51.368 52.037 0.050 0.000 0.764 31 A CB 1.800 20.819 19.000 0.032 0.000 1.230 31 A HN 1.359 nan 8.150 nan 0.000 0.448 32 V N 3.226 123.202 119.914 0.103 0.000 2.357 32 V HA 0.283 4.403 4.120 -0.000 0.000 0.284 32 V C -0.434 175.756 176.094 0.159 0.000 1.018 32 V CA -0.359 62.013 62.300 0.120 0.000 0.841 32 V CB 1.171 33.069 31.823 0.125 0.000 0.991 32 V HN 0.784 nan 8.190 nan 0.000 0.437 33 L N 6.546 127.832 121.223 0.106 0.000 2.295 33 L HA 0.445 4.785 4.340 -0.000 0.000 0.288 33 L C -0.402 176.553 176.870 0.143 0.000 1.079 33 L CA 0.058 54.960 54.840 0.102 0.000 0.830 33 L CB 0.849 42.937 42.059 0.047 0.000 1.200 33 L HN 0.645 nan 8.230 nan 0.000 0.438 34 L N 6.132 127.498 121.223 0.238 0.000 2.272 34 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 34 L C 0.009 176.982 176.870 0.172 0.000 1.045 34 L CA 0.158 55.122 54.840 0.207 0.000 0.842 34 L CB -0.100 42.105 42.059 0.243 0.000 1.224 34 L HN 0.724 nan 8.230 nan 0.000 0.430 35 N N 4.041 122.809 118.700 0.114 0.000 2.708 35 N HA -0.207 4.533 4.740 -0.000 0.000 0.255 35 N C 0.234 175.782 175.510 0.063 0.000 1.046 35 N CA 1.147 54.248 53.050 0.086 0.000 0.715 35 N CB -0.493 38.050 38.487 0.094 0.000 0.895 35 N HN 0.777 nan 8.380 nan 0.000 0.545 36 E N -2.528 117.696 120.200 0.039 0.000 4.071 36 E HA -0.235 4.115 4.350 -0.000 0.000 0.355 36 E C -0.335 176.251 176.600 -0.023 0.000 0.653 36 E CA 1.388 57.791 56.400 0.006 0.000 1.298 36 E CB -1.012 28.690 29.700 0.003 0.000 1.712 36 E HN 0.800 nan 8.360 nan 0.000 0.416 37 E N -0.165 120.030 120.200 -0.009 0.000 2.191 37 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 37 E C -0.329 176.086 176.600 -0.309 0.000 0.972 37 E CA 0.040 56.348 56.400 -0.152 0.000 0.804 37 E CB 1.483 31.146 29.700 -0.061 0.000 1.110 37 E HN 0.206 nan 8.360 nan 0.000 0.394 38 A N 3.711 126.244 122.820 -0.479 0.000 2.276 38 A HA 0.527 4.846 4.320 -0.000 0.000 0.300 38 A C -1.129 176.060 177.584 -0.659 0.000 1.235 38 A CA -0.212 51.596 52.037 -0.382 0.000 0.867 38 A CB -0.098 18.773 19.000 -0.216 0.000 1.137 38 A HN 0.443 nan 8.150 nan 0.000 0.527 39 F N 1.465 121.419 119.950 0.008 0.000 2.551 39 F HA 0.491 5.019 4.527 0.000 0.000 0.316 39 F C 0.162 175.967 175.800 0.007 0.000 1.089 39 F CA -0.619 57.386 58.000 0.007 0.000 0.915 39 F CB 1.775 40.781 39.000 0.009 0.000 1.186 39 F HN 0.432 nan 8.300 nan 0.000 0.456 40 L N 1.629 122.975 121.223 0.205 0.000 2.466 40 L HA 0.315 4.655 4.340 -0.000 0.000 0.257 40 L C 1.691 178.627 176.870 0.110 0.000 1.189 40 L CA 0.250 55.160 54.840 0.117 0.000 0.813 40 L CB 0.700 42.809 42.059 0.083 0.000 1.118 40 L HN 0.920 nan 8.230 nan 0.000 0.471 41 G N 1.397 110.239 108.800 0.070 0.000 2.469 41 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 41 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 41 G C 1.211 176.134 174.900 0.038 0.000 1.150 41 G CA 0.658 45.788 45.100 0.050 0.000 0.763 41 G HN 0.520 nan 8.290 nan 0.000 0.561 42 L N -0.090 121.156 121.223 0.039 0.000 2.552 42 L HA 0.151 4.491 4.340 -0.000 0.000 0.227 42 L C 1.592 178.479 176.870 0.027 0.000 1.146 42 L CA 0.512 55.368 54.840 0.026 0.000 0.858 42 L CB 0.077 42.152 42.059 0.026 0.000 0.969 42 L HN 0.288 nan 8.230 nan 0.000 0.451 43 E N 0.048 120.281 120.200 0.054 0.000 2.789 43 E HA 0.107 4.457 4.350 -0.000 0.000 0.208 43 E C -0.125 176.474 176.600 -0.002 0.000 0.988 43 E CA -0.221 56.216 56.400 0.060 0.000 1.092 43 E CB 0.850 30.631 29.700 0.134 0.000 1.066 43 E HN 0.188 nan 8.360 nan 0.000 0.465 44 V N -0.500 119.374 119.914 -0.067 0.000 2.811 44 V HA 0.255 4.375 4.120 -0.000 0.000 0.302 44 V C -2.191 173.703 176.094 -0.333 0.000 1.063 44 V CA -1.993 60.155 62.300 -0.254 0.000 1.088 44 V CB -0.090 31.659 31.823 -0.123 0.000 0.982 44 V HN -0.071 nan 8.190 nan 0.000 0.485 45 P HA 0.149 nan 4.420 nan 0.000 0.269 45 P C -0.016 177.168 177.300 -0.194 0.000 1.217 45 P CA 0.003 62.885 63.100 -0.363 0.000 0.783 45 P CB 0.459 31.923 31.700 -0.393 0.000 0.898 46 D N -0.174 120.148 120.400 -0.130 0.000 2.346 46 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 46 D C 0.959 177.218 176.300 -0.067 0.000 1.001 46 D CA 0.309 54.260 54.000 -0.083 0.000 0.871 46 D CB 0.142 40.906 40.800 -0.060 0.000 0.943 46 D HN 0.406 nan 8.370 nan 0.000 0.518 47 R N 2.546 123.001 120.500 -0.074 0.000 2.502 47 R HA 0.081 4.421 4.340 -0.000 0.000 0.292 47 R C -2.570 173.704 176.300 -0.043 0.000 0.998 47 R CA -0.933 55.137 56.100 -0.051 0.000 1.056 47 R CB 0.067 30.339 30.300 -0.047 0.000 0.939 47 R HN -0.229 nan 8.270 nan 0.000 0.411 48 P HA -0.022 nan 4.420 nan 0.000 0.267 48 P C -0.302 176.987 177.300 -0.018 0.000 1.200 48 P CA -0.018 63.067 63.100 -0.024 0.000 0.772 48 P CB 0.442 32.130 31.700 -0.019 0.000 0.855 49 L N 3.058 124.272 121.223 -0.015 0.000 2.439 49 L HA 0.228 4.568 4.340 -0.000 0.000 0.269 49 L C 1.220 178.088 176.870 -0.004 0.000 1.179 49 L CA 0.146 54.982 54.840 -0.006 0.000 0.828 49 L CB 0.090 42.145 42.059 -0.006 0.000 1.106 49 L HN 0.346 nan 8.230 nan 0.000 0.467 50 R N 0.546 121.050 120.500 0.007 0.000 2.854 50 R HA 0.308 4.648 4.340 -0.000 0.000 0.271 50 R C -1.019 175.288 176.300 0.013 0.000 0.996 50 R CA -1.159 54.945 56.100 0.008 0.000 0.961 50 R CB 1.090 31.399 30.300 0.015 0.000 1.182 50 R HN 0.428 nan 8.270 nan 0.000 0.479 51 D N 0.402 120.804 120.400 0.003 0.000 2.583 51 D HA 0.046 4.686 4.640 -0.000 0.000 0.232 51 D C 1.112 177.444 176.300 0.054 0.000 1.128 51 D CA 2.363 56.365 54.000 0.003 0.000 0.859 51 D CB 0.638 41.438 40.800 -0.000 0.000 1.169 51 D HN 0.702 nan 8.370 nan 0.000 0.481 52 G N 3.549 112.409 108.800 0.101 0.000 2.258 52 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.233 52 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.233 52 G C 0.211 175.251 174.900 0.233 0.000 1.006 52 G CA 0.097 45.322 45.100 0.209 0.000 0.620 52 G HN 0.637 nan 8.290 nan 0.000 0.511 53 D N 1.176 121.668 120.400 0.153 0.000 2.472 53 D HA 0.374 5.014 4.640 -0.000 0.000 0.248 53 D C 0.600 177.030 176.300 0.217 0.000 1.174 53 D CA 0.454 54.539 54.000 0.141 0.000 0.883 53 D CB 1.258 42.107 40.800 0.083 0.000 1.149 53 D HN 0.250 nan 8.370 nan 0.000 0.488 54 V N 4.083 124.109 119.914 0.186 0.000 2.383 54 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 54 V C 0.409 176.587 176.094 0.140 0.000 1.036 54 V CA -0.619 61.795 62.300 0.190 0.000 0.889 54 V CB 1.642 33.520 31.823 0.092 0.000 0.985 54 V HN 0.198 nan 8.190 nan 0.000 0.459 55 V N 4.794 124.799 119.914 0.152 0.000 2.588 55 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 55 V C -0.440 175.714 176.094 0.099 0.000 1.042 55 V CA -0.624 61.744 62.300 0.113 0.000 0.877 55 V CB 2.179 34.061 31.823 0.098 0.000 0.996 55 V HN 0.840 nan 8.190 nan 0.000 0.425 56 E N 3.202 123.451 120.200 0.081 0.000 2.234 56 E HA 0.509 4.859 4.350 -0.000 0.000 0.266 56 E C -1.477 175.159 176.600 0.060 0.000 0.877 56 E CA -0.548 55.890 56.400 0.064 0.000 0.758 56 E CB 2.782 32.511 29.700 0.049 0.000 1.170 56 E HN 0.364 nan 8.360 nan 0.000 0.415 57 V N 3.268 123.213 119.914 0.051 0.000 2.304 57 V HA 0.264 4.383 4.120 -0.000 0.000 0.278 57 V C 0.177 176.292 176.094 0.036 0.000 1.018 57 V CA -0.776 61.551 62.300 0.046 0.000 0.814 57 V CB 1.105 32.953 31.823 0.042 0.000 1.021 57 V HN 0.489 nan 8.190 nan 0.000 0.440 58 V N 2.226 122.160 119.914 0.033 0.000 2.919 58 V HA 1.091 5.211 4.120 -0.000 0.000 0.316 58 V C -0.008 176.099 176.094 0.022 0.000 1.077 58 V CA -0.544 61.770 62.300 0.025 0.000 0.977 58 V CB 1.858 33.693 31.823 0.020 0.000 1.039 58 V HN 0.932 nan 8.190 nan 0.000 0.441 59 A N 2.694 125.524 122.820 0.017 0.000 2.532 59 A HA 0.881 5.201 4.320 -0.000 0.000 0.290 59 A C -0.558 177.033 177.584 0.011 0.000 1.143 59 A CA -1.038 51.008 52.037 0.015 0.000 0.728 59 A CB 1.378 20.386 19.000 0.014 0.000 1.317 59 A HN 1.022 nan 8.150 nan 0.000 0.414 63 G N -0.090 108.712 108.800 0.002 0.000 2.343 63 G HA2 0.637 4.597 3.960 -0.000 0.000 0.289 63 G HA3 0.637 4.597 3.960 -0.000 0.000 0.289 63 G C -0.803 174.097 174.900 0.001 0.000 1.295 63 G CA 0.246 45.346 45.100 0.002 0.000 0.869 63 G HN 1.484 nan 8.290 nan 0.000 0.522 64 G N 0.000 108.800 108.800 0.000 0.000 5.446 64 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 64 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925