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 2x7l_1_M DATA FIRST_RESID 9 DATA SEQUENCE DEDLLKAVRL IKFLYQSNPP PNPEGTRQAR RNRRRRWRER QRQIHSISER DATA SEQUENCE ILSTYLG 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.306 176.300 0.010 0.000 2.045 9 D CA 0.000 54.014 54.000 0.023 0.000 0.868 9 D CB 0.000 40.834 40.800 0.056 0.000 0.688 10 E N 1.909 122.118 120.200 0.015 0.000 2.113 10 E HA -0.274 4.076 4.350 -0.000 0.000 0.210 10 E C 0.693 177.295 176.600 0.004 0.000 1.040 10 E CA 1.927 58.331 56.400 0.008 0.000 0.847 10 E CB -0.029 29.681 29.700 0.016 0.000 0.755 10 E HN 0.605 nan 8.360 nan 0.000 0.459 11 D N 0.373 120.799 120.400 0.043 0.000 2.106 11 D HA -0.163 4.477 4.640 -0.000 0.000 0.191 11 D C 1.955 178.215 176.300 -0.066 0.000 0.997 11 D CA 0.739 54.788 54.000 0.082 0.000 0.834 11 D CB -0.326 40.620 40.800 0.243 0.000 0.956 11 D HN 0.028 nan 8.370 nan 0.000 0.448 12 L N 0.345 121.456 121.223 -0.187 0.000 2.012 12 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 12 L C 1.969 178.660 176.870 -0.300 0.000 1.073 12 L CA 1.497 56.023 54.840 -0.522 0.000 0.748 12 L CB -0.662 41.189 42.059 -0.346 0.000 0.891 12 L HN 0.101 nan 8.230 nan 0.000 0.431 13 L N -0.476 120.658 121.223 -0.147 0.000 2.012 13 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 13 L C 2.681 179.503 176.870 -0.080 0.000 1.073 13 L CA 1.886 56.672 54.840 -0.091 0.000 0.748 13 L CB -0.826 41.203 42.059 -0.051 0.000 0.891 13 L HN 0.270 nan 8.230 nan 0.000 0.431 14 K N -0.017 120.341 120.400 -0.068 0.000 2.057 14 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 14 K C 2.172 178.746 176.600 -0.044 0.000 1.049 14 K CA 1.372 57.635 56.287 -0.041 0.000 0.931 14 K CB -0.113 32.377 32.500 -0.016 0.000 0.714 14 K HN 0.324 nan 8.250 nan 0.000 0.440 15 A N 0.507 123.267 122.820 -0.101 0.000 1.898 15 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 15 A C 2.219 179.759 177.584 -0.073 0.000 1.181 15 A CA 1.496 53.473 52.037 -0.100 0.000 0.620 15 A CB -0.531 18.298 19.000 -0.285 0.000 0.819 15 A HN 0.142 nan 8.150 nan 0.000 0.442 16 V N -0.045 119.805 119.914 -0.106 0.000 2.307 16 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 16 V C 2.571 178.669 176.094 0.008 0.000 1.045 16 V CA 2.164 64.434 62.300 -0.050 0.000 1.024 16 V CB -0.898 30.881 31.823 -0.073 0.000 0.651 16 V HN 0.507 nan 8.190 nan 0.000 0.449 17 R N -0.419 120.082 120.500 0.001 0.000 2.117 17 R HA -0.202 4.138 4.340 -0.000 0.000 0.243 17 R C 2.249 178.598 176.300 0.082 0.000 1.143 17 R CA 1.790 57.908 56.100 0.031 0.000 0.968 17 R CB -0.546 29.756 30.300 0.003 0.000 0.863 17 R HN 0.427 nan 8.270 nan 0.000 0.444 18 L N 0.742 122.010 121.223 0.074 0.000 2.044 18 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 18 L C 1.934 178.899 176.870 0.158 0.000 1.075 18 L CA 1.557 56.477 54.840 0.134 0.000 0.747 18 L CB -0.235 41.876 42.059 0.087 0.000 0.903 18 L HN 0.088 nan 8.230 nan 0.000 0.435 19 I N -0.394 120.236 120.570 0.099 0.000 2.208 19 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 19 I C 2.602 178.829 176.117 0.184 0.000 1.097 19 I CA 1.327 62.684 61.300 0.095 0.000 1.363 19 I CB -0.418 37.639 38.000 0.096 0.000 1.051 19 I HN 0.280 nan 8.210 nan 0.000 0.413 20 K N 0.312 120.828 120.400 0.192 0.000 2.032 20 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 20 K C 2.236 178.971 176.600 0.226 0.000 1.048 20 K CA 1.906 58.319 56.287 0.210 0.000 0.927 20 K CB -0.400 32.183 32.500 0.138 0.000 0.712 20 K HN 0.180 nan 8.250 nan 0.000 0.441 21 F N 1.755 121.746 119.950 0.068 0.000 2.161 21 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 21 F C 1.864 177.687 175.800 0.038 0.000 1.089 21 F CA 1.224 59.253 58.000 0.048 0.000 1.282 21 F CB -0.320 38.694 39.000 0.024 0.000 1.010 21 F HN -0.038 nan 8.300 nan 0.000 0.485 22 L N -1.359 119.758 121.223 -0.177 0.000 2.275 22 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 22 L C 1.933 178.611 176.870 -0.319 0.000 1.119 22 L CA 1.012 55.648 54.840 -0.340 0.000 0.790 22 L CB -0.643 41.252 42.059 -0.272 0.000 0.919 22 L HN 0.122 nan 8.230 nan 0.000 0.443 23 Y N -0.801 119.438 120.300 -0.102 0.000 2.347 23 Y HA -0.108 4.442 4.550 0.000 0.000 0.294 23 Y C 2.617 178.510 175.900 -0.012 0.000 1.117 23 Y CA 0.752 58.829 58.100 -0.039 0.000 1.184 23 Y CB -0.150 38.308 38.460 -0.003 0.000 1.047 23 Y HN 0.137 nan 8.280 nan 0.000 0.546 24 Q N -0.206 119.656 119.800 0.103 0.000 2.084 24 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 24 Q C 0.696 176.686 176.000 -0.017 0.000 0.978 24 Q CA 1.107 56.949 55.803 0.064 0.000 0.844 24 Q CB -0.154 28.643 28.738 0.097 0.000 0.898 24 Q HN 0.221 nan 8.270 nan 0.000 0.426 25 S N 1.140 116.710 115.700 -0.217 0.000 2.603 25 S HA 0.092 4.562 4.470 -0.000 0.000 0.268 25 S C -0.093 174.461 174.600 -0.077 0.000 1.317 25 S CA -0.426 57.631 58.200 -0.239 0.000 1.012 25 S CB 0.488 63.357 63.200 -0.551 0.000 0.926 25 S HN 0.469 nan 8.310 nan 0.000 0.539 26 N N -0.339 118.367 118.700 0.010 0.000 2.708 26 N HA -0.133 4.607 4.740 -0.000 0.000 0.255 26 N C -2.856 172.924 175.510 0.450 0.000 1.046 26 N CA 0.292 53.435 53.050 0.155 0.000 0.715 26 N CB -1.373 37.113 38.487 -0.001 0.000 0.895 26 N HN 0.363 nan 8.380 nan 0.000 0.545 27 P HA 0.417 nan 4.420 nan 0.000 0.321 27 P C -2.483 174.786 177.300 -0.051 0.000 1.304 27 P CA -1.163 62.114 63.100 0.295 0.000 0.759 27 P CB 0.036 31.802 31.700 0.111 0.000 1.385 28 P HA 0.015 nan 4.420 nan 0.000 0.267 28 P C -1.689 175.304 177.300 -0.511 0.000 1.201 28 P CA -0.371 62.244 63.100 -0.808 0.000 0.775 28 P CB -0.992 30.420 31.700 -0.480 0.000 0.854 29 P HA -0.133 nan 4.420 nan 0.000 0.209 29 P C 0.787 178.008 177.300 -0.132 0.000 1.053 29 P CA 1.309 64.273 63.100 -0.226 0.000 0.855 29 P CB 0.063 31.662 31.700 -0.167 0.000 0.566 30 N N -0.973 117.667 118.700 -0.099 0.000 2.765 30 N HA 0.153 4.893 4.740 -0.000 0.000 0.230 30 N C -1.466 174.004 175.510 -0.066 0.000 1.022 30 N CA 0.169 53.180 53.050 -0.065 0.000 1.106 30 N CB -1.690 36.774 38.487 -0.040 0.000 1.527 30 N HN 0.361 nan 8.380 nan 0.000 0.507 31 P HA 0.448 nan 4.420 nan 0.000 0.292 31 P C -1.204 176.074 177.300 -0.037 0.000 1.283 31 P CA 0.022 63.088 63.100 -0.057 0.000 0.835 31 P CB 1.867 33.530 31.700 -0.061 0.000 1.017 32 E N -0.043 120.139 120.200 -0.029 0.000 2.224 32 E HA 0.547 4.897 4.350 -0.000 0.000 0.265 32 E C -0.400 176.191 176.600 -0.014 0.000 0.878 32 E CA -0.823 55.565 56.400 -0.019 0.000 0.759 32 E CB 2.007 31.699 29.700 -0.014 0.000 1.164 32 E HN 0.621 nan 8.360 nan 0.000 0.414 33 G N 1.683 110.475 108.800 -0.012 0.000 2.338 33 G HA2 0.553 4.513 3.960 -0.000 0.000 0.298 33 G HA3 0.553 4.513 3.960 -0.000 0.000 0.298 33 G C -0.607 174.290 174.900 -0.005 0.000 1.140 33 G CA -0.224 44.871 45.100 -0.009 0.000 0.860 33 G HN 0.412 nan 8.290 nan 0.000 0.470 34 T N -0.436 114.116 114.554 -0.003 0.000 3.393 34 T HA 0.316 4.666 4.350 -0.000 0.000 0.359 34 T C -0.307 174.393 174.700 0.001 0.000 1.380 34 T CA -1.103 60.997 62.100 -0.001 0.000 1.132 34 T CB 1.087 69.956 68.868 0.000 0.000 1.284 34 T HN 0.652 nan 8.240 nan 0.000 0.477 35 R N 2.442 122.942 120.500 0.001 0.000 2.501 35 R HA -0.001 4.339 4.340 -0.000 0.000 0.319 35 R C 0.911 177.213 176.300 0.003 0.000 0.913 35 R CA 0.668 56.769 56.100 0.002 0.000 1.104 35 R CB -0.149 30.152 30.300 0.001 0.000 0.901 35 R HN 0.910 nan 8.270 nan 0.000 0.407 36 Q N 0.282 120.084 119.800 0.004 0.000 2.152 36 Q HA -0.352 3.988 4.340 -0.000 0.000 0.151 36 Q C 1.168 177.173 176.000 0.008 0.000 0.711 36 Q CA 1.815 57.621 55.803 0.006 0.000 1.423 36 Q CB -1.046 27.696 28.738 0.006 0.000 1.466 36 Q HN 0.857 nan 8.270 nan 0.000 0.901 37 A N 0.335 123.159 122.820 0.007 0.000 2.072 37 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 37 A C 1.720 179.309 177.584 0.009 0.000 1.156 37 A CA 1.097 53.139 52.037 0.008 0.000 0.701 37 A CB -0.248 18.756 19.000 0.006 0.000 0.816 37 A HN 0.346 nan 8.150 nan 0.000 0.458 38 R N -0.254 120.250 120.500 0.006 0.000 2.062 38 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 38 R C 1.970 178.276 176.300 0.009 0.000 1.128 38 R CA 1.369 57.471 56.100 0.003 0.000 0.960 38 R CB -0.144 30.155 30.300 -0.002 0.000 0.855 38 R HN 0.371 nan 8.270 nan 0.000 0.432 39 R N 0.233 120.740 120.500 0.012 0.000 2.280 39 R HA -0.038 4.302 4.340 -0.000 0.000 0.207 39 R C 1.795 178.111 176.300 0.027 0.000 1.043 39 R CA 1.163 57.275 56.100 0.019 0.000 1.006 39 R CB -0.432 29.878 30.300 0.015 0.000 0.885 39 R HN 0.363 nan 8.270 nan 0.000 0.467 40 N N 0.974 119.689 118.700 0.024 0.000 2.120 40 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 40 N C 1.406 176.941 175.510 0.042 0.000 1.024 40 N CA 1.289 54.355 53.050 0.028 0.000 0.852 40 N CB 0.141 38.640 38.487 0.021 0.000 1.003 40 N HN 0.051 nan 8.380 nan 0.000 0.424 41 R N -0.265 120.263 120.500 0.046 0.000 2.236 41 R HA 0.167 4.507 4.340 -0.000 0.000 0.208 41 R C 2.181 178.549 176.300 0.115 0.000 1.036 41 R CA 0.480 56.624 56.100 0.073 0.000 1.001 41 R CB 0.043 30.376 30.300 0.055 0.000 0.896 41 R HN 0.248 nan 8.270 nan 0.000 0.464 42 R N 0.410 120.964 120.500 0.090 0.000 2.070 42 R HA -0.109 4.231 4.340 -0.000 0.000 0.233 42 R C 2.177 178.555 176.300 0.130 0.000 1.137 42 R CA 1.594 57.764 56.100 0.118 0.000 0.945 42 R CB -0.231 30.113 30.300 0.073 0.000 0.845 42 R HN 0.190 nan 8.270 nan 0.000 0.430 43 R N 0.159 120.707 120.500 0.080 0.000 2.096 43 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 43 R C 2.438 178.772 176.300 0.058 0.000 1.139 43 R CA 1.709 57.842 56.100 0.056 0.000 0.952 43 R CB -0.389 29.932 30.300 0.035 0.000 0.854 43 R HN 0.193 nan 8.270 nan 0.000 0.436 44 R N -0.137 120.409 120.500 0.077 0.000 2.070 44 R HA -0.185 4.155 4.340 -0.000 0.000 0.233 44 R C 1.958 178.313 176.300 0.092 0.000 1.137 44 R CA 1.756 57.900 56.100 0.073 0.000 0.945 44 R CB -0.322 30.029 30.300 0.085 0.000 0.845 44 R HN 0.298 nan 8.270 nan 0.000 0.430 45 W N 1.174 122.472 121.300 -0.003 0.000 2.436 45 W HA -0.018 4.642 4.660 -0.000 0.000 0.284 45 W C 2.042 178.564 176.519 0.005 0.000 1.225 45 W CA 1.131 58.476 57.345 -0.000 0.000 1.271 45 W CB 0.111 29.573 29.460 0.004 0.000 1.114 45 W HN 0.028 nan 8.180 nan 0.000 0.559 46 R N 0.079 120.642 120.500 0.104 0.000 2.070 46 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 46 R C 2.022 178.248 176.300 -0.124 0.000 1.137 46 R CA 1.935 58.034 56.100 -0.002 0.000 0.945 46 R CB -0.672 29.661 30.300 0.054 0.000 0.845 46 R HN 0.230 nan 8.270 nan 0.000 0.430 47 E N -0.007 120.143 120.200 -0.083 0.000 2.070 47 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 47 E C 2.081 178.585 176.600 -0.161 0.000 1.004 47 E CA 1.443 57.787 56.400 -0.095 0.000 0.805 47 E CB -0.063 29.604 29.700 -0.056 0.000 0.744 47 E HN 0.041 nan 8.360 nan 0.000 0.451 48 R N 0.875 121.236 120.500 -0.232 0.000 2.073 48 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 48 R C 2.220 178.270 176.300 -0.415 0.000 1.134 48 R CA 1.593 57.507 56.100 -0.310 0.000 0.952 48 R CB -0.305 29.797 30.300 -0.330 0.000 0.850 48 R HN 0.123 nan 8.270 nan 0.000 0.433 49 Q N 0.094 119.528 119.800 -0.609 0.000 2.119 49 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 49 Q C 2.083 177.956 176.000 -0.213 0.000 0.972 49 Q CA 1.414 56.904 55.803 -0.521 0.000 0.847 49 Q CB 0.021 28.298 28.738 -0.768 0.000 0.903 49 Q HN 0.315 nan 8.270 nan 0.000 0.433 50 R N 0.062 120.453 120.500 -0.181 0.000 2.105 50 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 50 R C 2.358 178.620 176.300 -0.063 0.000 1.135 50 R CA 1.578 57.614 56.100 -0.108 0.000 0.967 50 R CB -0.122 30.113 30.300 -0.108 0.000 0.861 50 R HN 0.330 nan 8.270 nan 0.000 0.442 51 Q N 0.717 120.454 119.800 -0.105 0.000 1.965 51 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 51 Q C 2.110 178.051 176.000 -0.099 0.000 0.981 51 Q CA 1.609 57.356 55.803 -0.094 0.000 0.834 51 Q CB -0.062 28.605 28.738 -0.119 0.000 0.900 51 Q HN 0.300 nan 8.270 nan 0.000 0.426 52 I N 0.059 120.515 120.570 -0.189 0.000 2.185 52 I HA -0.369 3.800 4.170 -0.000 0.000 0.246 52 I C 2.349 178.350 176.117 -0.193 0.000 1.088 52 I CA 1.817 62.934 61.300 -0.305 0.000 1.347 52 I CB -0.544 37.100 38.000 -0.592 0.000 1.041 52 I HN 0.394 nan 8.210 nan 0.000 0.415 53 H N 0.908 119.902 119.070 -0.126 0.000 2.265 53 H HA -0.239 4.317 4.556 -0.000 0.000 0.295 53 H C 2.563 177.895 175.328 0.005 0.000 1.084 53 H CA 2.718 58.782 56.048 0.027 0.000 1.261 53 H CB -0.042 29.739 29.762 0.032 0.000 1.360 53 H HN 0.407 nan 8.280 nan 0.000 0.487 54 S N -0.277 115.519 115.700 0.160 0.000 2.382 54 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 54 S C 2.216 176.834 174.600 0.030 0.000 1.027 54 S CA 1.439 59.692 58.200 0.089 0.000 0.991 54 S CB -0.597 62.633 63.200 0.049 0.000 0.823 54 S HN 0.491 nan 8.310 nan 0.000 0.469 55 I N 1.876 122.440 120.570 -0.010 0.000 2.163 55 I HA -0.141 4.029 4.170 -0.000 0.000 0.240 55 I C 2.838 178.949 176.117 -0.011 0.000 1.081 55 I CA 1.376 62.662 61.300 -0.024 0.000 1.353 55 I CB -0.750 37.215 38.000 -0.058 0.000 1.054 55 I HN 0.305 nan 8.210 nan 0.000 0.407 56 S N 0.192 115.874 115.700 -0.030 0.000 2.359 56 S HA -0.261 4.209 4.470 -0.000 0.000 0.224 56 S C 1.921 176.532 174.600 0.018 0.000 1.035 56 S CA 1.600 59.799 58.200 -0.001 0.000 1.018 56 S CB -0.411 62.800 63.200 0.019 0.000 0.876 56 S HN 0.453 nan 8.310 nan 0.000 0.448 57 E N 1.129 121.332 120.200 0.005 0.000 2.048 57 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 57 E C 2.319 178.943 176.600 0.041 0.000 1.021 57 E CA 1.316 57.729 56.400 0.022 0.000 0.825 57 E CB -0.043 29.689 29.700 0.055 0.000 0.756 57 E HN 0.360 nan 8.360 nan 0.000 0.454 58 R N -0.036 120.487 120.500 0.039 0.000 2.073 58 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 58 R C 2.538 178.873 176.300 0.058 0.000 1.134 58 R CA 1.637 57.761 56.100 0.038 0.000 0.952 58 R CB -0.321 29.994 30.300 0.025 0.000 0.850 58 R HN 0.293 nan 8.270 nan 0.000 0.433 59 I N 0.638 121.253 120.570 0.076 0.000 2.163 59 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 59 I C 2.085 178.355 176.117 0.255 0.000 1.085 59 I CA 1.426 62.811 61.300 0.142 0.000 1.347 59 I CB -0.304 37.770 38.000 0.124 0.000 1.044 59 I HN 0.142 nan 8.210 nan 0.000 0.408 60 L N 0.342 121.670 121.223 0.176 0.000 2.072 60 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 60 L C 2.830 179.823 176.870 0.206 0.000 1.079 60 L CA 1.458 56.417 54.840 0.198 0.000 0.752 60 L CB -0.654 41.451 42.059 0.078 0.000 0.906 60 L HN 0.347 nan 8.230 nan 0.000 0.436 61 S N -0.797 114.972 115.700 0.115 0.000 2.420 61 S HA -0.236 4.234 4.470 -0.000 0.000 0.237 61 S C 1.979 176.609 174.600 0.049 0.000 1.023 61 S CA 1.701 59.944 58.200 0.071 0.000 0.991 61 S CB -1.110 62.116 63.200 0.043 0.000 0.792 61 S HN 0.612 nan 8.310 nan 0.000 0.488 62 T N -2.474 112.098 114.554 0.031 0.000 3.035 62 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 62 T C 1.004 175.572 174.700 -0.220 0.000 1.109 62 T CA 0.423 62.451 62.100 -0.119 0.000 1.119 62 T CB -0.720 68.025 68.868 -0.206 0.000 0.900 62 T HN 0.565 nan 8.240 nan 0.000 0.503 63 Y N 0.979 121.282 120.300 0.004 0.000 2.583 63 Y HA 0.517 5.067 4.550 -0.000 0.000 0.294 63 Y C 1.245 177.147 175.900 0.004 0.000 1.170 63 Y CA -0.608 57.494 58.100 0.004 0.000 1.265 63 Y CB -0.188 38.275 38.460 0.005 0.000 1.119 63 Y HN 0.209 nan 8.280 nan 0.000 0.522 64 L N -2.357 118.920 121.223 0.090 0.000 3.383 64 L HA 0.772 5.112 4.340 -0.000 0.000 0.169 64 L C 0.863 177.749 176.870 0.026 0.000 1.161 64 L CA -0.003 54.873 54.840 0.061 0.000 0.847 64 L CB -0.015 42.080 42.059 0.060 0.000 1.514 64 L HN -0.037 nan 8.230 nan 0.000 0.582 65 G N 0.000 108.809 108.800 0.015 0.000 5.446 65 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G CA 0.000 45.102 45.100 0.004 0.000 0.502 65 G HN 0.000 nan 8.290 nan 0.000 0.925