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 3lph_1_C DATA FIRST_RESID 8 DATA SEQUENCE SDEDSLKAVR LIKFLYQSNP PPNPEGTRQA RRNRRRRWRE RQRQIHSISE DATA SEQUENCE RIRSTYLG 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.642 174.600 0.070 0.000 1.055 8 S CA 0.000 58.234 58.200 0.057 0.000 1.107 8 S CB 0.000 63.220 63.200 0.034 0.000 0.593 9 D N 2.082 122.511 120.400 0.047 0.000 2.194 9 D HA 0.232 4.873 4.640 0.001 0.000 0.204 9 D C 2.202 178.525 176.300 0.039 0.000 0.964 9 D CA 1.584 55.610 54.000 0.044 0.000 0.846 9 D CB -0.170 40.647 40.800 0.029 0.000 0.962 9 D HN 0.747 nan 8.370 nan 0.000 0.490 10 E N 1.349 121.569 120.200 0.033 0.000 2.047 10 E HA -0.184 4.167 4.350 0.001 0.000 0.191 10 E C 1.705 178.316 176.600 0.017 0.000 0.987 10 E CA 1.474 57.885 56.400 0.019 0.000 0.799 10 E CB -0.738 28.970 29.700 0.014 0.000 0.752 10 E HN 0.153 nan 8.360 nan 0.000 0.449 11 D N 0.213 120.643 120.400 0.050 0.000 2.117 11 D HA -0.083 4.557 4.640 0.001 0.000 0.197 11 D C 2.291 178.615 176.300 0.041 0.000 0.987 11 D CA 1.591 55.629 54.000 0.064 0.000 0.829 11 D CB -0.385 40.542 40.800 0.210 0.000 0.961 11 D HN 0.368 nan 8.370 nan 0.000 0.460 12 S N 0.326 116.102 115.700 0.127 0.000 2.368 12 S HA -0.130 4.341 4.470 0.001 0.000 0.225 12 S C 1.816 176.432 174.600 0.028 0.000 1.030 12 S CA 0.399 58.672 58.200 0.122 0.000 0.999 12 S CB -0.236 63.037 63.200 0.121 0.000 0.844 12 S HN 0.176 nan 8.310 nan 0.000 0.459 13 L N 2.012 123.243 121.223 0.013 0.000 2.017 13 L HA -0.059 4.281 4.340 0.001 0.000 0.208 13 L C 1.976 178.824 176.870 -0.037 0.000 1.073 13 L CA 1.830 56.667 54.840 -0.004 0.000 0.745 13 L CB -0.607 41.451 42.059 -0.001 0.000 0.894 13 L HN 0.108 nan 8.230 nan 0.000 0.432 14 K N -0.407 119.952 120.400 -0.068 0.000 2.044 14 K HA -0.209 4.112 4.320 0.001 0.000 0.210 14 K C 2.095 178.611 176.600 -0.141 0.000 1.049 14 K CA 1.603 57.826 56.287 -0.106 0.000 0.927 14 K CB -0.580 31.841 32.500 -0.131 0.000 0.713 14 K HN 0.503 nan 8.250 nan 0.000 0.443 15 A N 1.085 123.770 122.820 -0.224 0.000 1.917 15 A HA -0.179 4.141 4.320 0.001 0.000 0.219 15 A C 2.407 179.945 177.584 -0.077 0.000 1.182 15 A CA 1.844 53.731 52.037 -0.250 0.000 0.633 15 A CB -0.771 18.007 19.000 -0.370 0.000 0.819 15 A HN 0.113 nan 8.150 nan 0.000 0.448 16 V N -0.280 119.618 119.914 -0.026 0.000 2.358 16 V HA -0.236 3.885 4.120 0.001 0.000 0.246 16 V C 2.584 178.704 176.094 0.043 0.000 1.047 16 V CA 2.132 64.448 62.300 0.027 0.000 1.035 16 V CB -0.779 31.065 31.823 0.034 0.000 0.658 16 V HN 0.544 nan 8.190 nan 0.000 0.452 17 R N -0.417 120.093 120.500 0.018 0.000 2.127 17 R HA -0.173 4.168 4.340 0.001 0.000 0.238 17 R C 2.191 178.531 176.300 0.067 0.000 1.134 17 R CA 1.470 57.591 56.100 0.034 0.000 0.975 17 R CB -0.523 29.772 30.300 -0.008 0.000 0.865 17 R HN 0.397 nan 8.270 nan 0.000 0.447 18 L N 1.131 122.369 121.223 0.025 0.000 2.005 18 L HA -0.104 4.236 4.340 0.001 0.000 0.207 18 L C 1.976 178.926 176.870 0.135 0.000 1.072 18 L CA 1.623 56.498 54.840 0.058 0.000 0.744 18 L CB -0.388 41.653 42.059 -0.031 0.000 0.895 18 L HN 0.087 nan 8.230 nan 0.000 0.433 19 I N -0.161 120.465 120.570 0.093 0.000 2.151 19 I HA -0.373 3.797 4.170 0.001 0.000 0.243 19 I C 2.613 178.863 176.117 0.221 0.000 1.080 19 I CA 1.945 63.318 61.300 0.121 0.000 1.339 19 I CB -0.509 37.590 38.000 0.166 0.000 1.039 19 I HN 0.384 nan 8.210 nan 0.000 0.409 20 K N 0.837 121.373 120.400 0.226 0.000 2.057 20 K HA -0.249 4.071 4.320 0.001 0.000 0.207 20 K C 2.260 178.999 176.600 0.230 0.000 1.049 20 K CA 1.664 58.095 56.287 0.240 0.000 0.931 20 K CB -0.267 32.332 32.500 0.166 0.000 0.714 20 K HN 0.172 nan 8.250 nan 0.000 0.440 21 F N 1.606 121.589 119.950 0.056 0.000 2.171 21 F HA -0.138 4.390 4.527 0.001 0.000 0.300 21 F C 1.587 177.390 175.800 0.005 0.000 1.090 21 F CA 1.248 59.263 58.000 0.026 0.000 1.293 21 F CB -0.096 38.903 39.000 -0.002 0.000 1.013 21 F HN -0.023 nan 8.300 nan 0.000 0.486 22 L N -1.151 120.040 121.223 -0.054 0.000 2.027 22 L HA -0.252 4.088 4.340 0.001 0.000 0.206 22 L C 2.397 179.098 176.870 -0.282 0.000 1.074 22 L CA 1.417 56.104 54.840 -0.255 0.000 0.745 22 L CB -1.031 40.871 42.059 -0.260 0.000 0.898 22 L HN 0.134 nan 8.230 nan 0.000 0.433 23 Y N 0.194 120.446 120.300 -0.079 0.000 2.224 23 Y HA -0.257 4.293 4.550 0.000 0.000 0.289 23 Y C 2.776 178.646 175.900 -0.051 0.000 1.146 23 Y CA 1.179 59.249 58.100 -0.050 0.000 1.182 23 Y CB -0.479 37.993 38.460 0.021 0.000 0.983 23 Y HN 0.201 nan 8.280 nan 0.000 0.524 24 Q N -0.506 119.331 119.800 0.061 0.000 2.234 24 Q HA -0.180 4.160 4.340 0.001 0.000 0.206 24 Q C 2.348 178.280 176.000 -0.113 0.000 0.980 24 Q CA 1.685 57.479 55.803 -0.015 0.000 0.869 24 Q CB -0.235 28.483 28.738 -0.034 0.000 0.912 24 Q HN 0.523 nan 8.270 nan 0.000 0.436 25 S N -0.107 115.442 115.700 -0.252 0.000 2.515 25 S HA -0.071 4.399 4.470 0.001 0.000 0.231 25 S C 0.776 175.309 174.600 -0.112 0.000 0.987 25 S CA 0.616 58.658 58.200 -0.264 0.000 0.936 25 S CB 0.134 63.094 63.200 -0.400 0.000 0.766 25 S HN 0.173 nan 8.310 nan 0.000 0.528 26 N N 2.697 121.377 118.700 -0.034 0.000 2.886 26 N HA 0.417 5.157 4.740 0.001 0.000 0.285 26 N C -3.022 172.702 175.510 0.356 0.000 1.706 26 N CA -2.160 50.927 53.050 0.062 0.000 0.904 26 N CB 1.128 39.536 38.487 -0.131 0.000 1.224 26 N HN 0.240 nan 8.380 nan 0.000 0.488 27 P HA 0.313 nan 4.420 nan 0.000 0.274 27 P C -2.694 174.718 177.300 0.187 0.000 1.231 27 P CA -1.104 62.128 63.100 0.221 0.000 0.790 27 P CB 0.283 32.035 31.700 0.086 0.000 0.951 28 P HA 0.171 nan 4.420 nan 0.000 0.268 28 P C -2.246 174.898 177.300 -0.261 0.000 1.208 28 P CA -0.706 62.028 63.100 -0.610 0.000 0.777 28 P CB -1.292 30.069 31.700 -0.565 0.000 0.875 29 P HA 0.076 nan 4.420 nan 0.000 0.268 29 P C -0.275 176.967 177.300 -0.096 0.000 1.204 29 P CA 0.003 63.048 63.100 -0.092 0.000 0.768 29 P CB 0.124 31.789 31.700 -0.058 0.000 0.842 30 N N 3.615 122.282 118.700 -0.056 0.000 2.440 30 N HA 0.061 4.801 4.740 0.001 0.000 0.265 30 N C -2.175 173.306 175.510 -0.048 0.000 1.239 30 N CA -1.207 51.813 53.050 -0.050 0.000 0.909 30 N CB -0.562 37.907 38.487 -0.030 0.000 1.066 30 N HN 0.198 nan 8.380 nan 0.000 0.474 31 P HA 0.062 nan 4.420 nan 0.000 0.261 31 P C -1.041 176.240 177.300 -0.032 0.000 1.203 31 P CA 0.203 63.274 63.100 -0.047 0.000 0.767 31 P CB 0.289 31.959 31.700 -0.050 0.000 0.785 32 E N 1.004 121.189 120.200 -0.025 0.000 2.417 32 E HA 0.628 4.978 4.350 0.001 0.000 0.280 32 E C -0.131 176.461 176.600 -0.013 0.000 1.112 32 E CA -0.556 55.833 56.400 -0.018 0.000 0.863 32 E CB 0.546 30.237 29.700 -0.015 0.000 1.346 32 E HN 0.794 nan 8.360 nan 0.000 0.443 33 G N 0.150 108.944 108.800 -0.010 0.000 2.698 33 G HA2 0.049 4.010 3.960 0.001 0.000 0.233 33 G HA3 0.049 4.010 3.960 0.001 0.000 0.233 33 G C 0.503 175.399 174.900 -0.007 0.000 1.352 33 G CA 0.555 45.651 45.100 -0.007 0.000 0.879 33 G HN 2.130 nan 8.290 nan 0.000 0.567 34 T N -2.770 111.782 114.554 -0.005 0.000 2.726 34 T HA 0.589 4.939 4.350 0.001 0.000 0.294 34 T C 2.046 176.744 174.700 -0.005 0.000 1.013 34 T CA 1.660 63.758 62.100 -0.004 0.000 0.996 34 T CB 0.670 69.537 68.868 -0.002 0.000 1.016 34 T HN 2.111 nan 8.240 nan 0.000 0.529 35 R N 0.263 120.761 120.500 -0.004 0.000 2.096 35 R HA -0.077 4.263 4.340 0.001 0.000 0.235 35 R C 2.478 178.777 176.300 -0.001 0.000 1.127 35 R CA 1.827 57.925 56.100 -0.004 0.000 0.968 35 R CB -1.750 28.548 30.300 -0.003 0.000 0.861 35 R HN 0.780 nan 8.270 nan 0.000 0.440 36 Q N -0.046 119.755 119.800 0.001 0.000 1.993 36 Q HA -0.045 4.295 4.340 0.001 0.000 0.202 36 Q C 2.618 178.621 176.000 0.005 0.000 0.984 36 Q CA 1.934 57.740 55.803 0.004 0.000 0.837 36 Q CB -0.762 27.979 28.738 0.004 0.000 0.902 36 Q HN 0.638 nan 8.270 nan 0.000 0.423 37 A N 1.307 124.129 122.820 0.003 0.000 1.908 37 A HA -0.235 4.085 4.320 0.001 0.000 0.218 37 A C 2.190 179.777 177.584 0.004 0.000 1.181 37 A CA 1.759 53.798 52.037 0.004 0.000 0.627 37 A CB -0.519 18.482 19.000 0.001 0.000 0.818 37 A HN 0.286 nan 8.150 nan 0.000 0.445 38 R N -1.192 119.307 120.500 -0.001 0.000 2.075 38 R HA -0.116 4.224 4.340 0.001 0.000 0.232 38 R C 2.776 179.076 176.300 0.000 0.000 1.126 38 R CA 1.662 57.758 56.100 -0.007 0.000 0.963 38 R CB -0.397 29.894 30.300 -0.015 0.000 0.858 38 R HN 0.564 nan 8.270 nan 0.000 0.435 39 R N 1.523 122.026 120.500 0.006 0.000 2.066 39 R HA -0.108 4.233 4.340 0.001 0.000 0.232 39 R C 1.780 178.096 176.300 0.027 0.000 1.131 39 R CA 1.715 57.824 56.100 0.015 0.000 0.955 39 R CB -1.587 28.721 30.300 0.013 0.000 0.851 39 R HN 0.275 nan 8.270 nan 0.000 0.432 40 N N 0.446 119.161 118.700 0.025 0.000 2.018 40 N HA -0.171 4.569 4.740 0.001 0.000 0.196 40 N C 1.960 177.498 175.510 0.047 0.000 1.043 40 N CA 1.803 54.872 53.050 0.031 0.000 0.856 40 N CB -0.423 38.078 38.487 0.023 0.000 1.042 40 N HN 0.513 nan 8.380 nan 0.000 0.423 41 R N 0.712 121.238 120.500 0.043 0.000 2.117 41 R HA -0.028 4.312 4.340 0.001 0.000 0.243 41 R C 2.312 178.677 176.300 0.109 0.000 1.143 41 R CA 1.130 57.267 56.100 0.062 0.000 0.968 41 R CB -0.130 30.192 30.300 0.036 0.000 0.863 41 R HN 0.285 nan 8.270 nan 0.000 0.444 42 R N -0.304 120.247 120.500 0.085 0.000 2.090 42 R HA -0.079 4.261 4.340 0.001 0.000 0.228 42 R C 2.748 179.172 176.300 0.207 0.000 1.110 42 R CA 1.379 57.556 56.100 0.129 0.000 0.973 42 R CB -0.230 30.094 30.300 0.040 0.000 0.869 42 R HN 0.209 nan 8.270 nan 0.000 0.440 43 R N 0.943 121.520 120.500 0.129 0.000 2.080 43 R HA -0.163 4.177 4.340 0.001 0.000 0.236 43 R C 2.283 178.648 176.300 0.109 0.000 1.137 43 R CA 1.850 58.015 56.100 0.109 0.000 0.943 43 R CB -1.429 28.910 30.300 0.065 0.000 0.846 43 R HN 0.111 nan 8.270 nan 0.000 0.431 44 R N -1.372 119.188 120.500 0.099 0.000 2.091 44 R HA -0.138 4.203 4.340 0.001 0.000 0.238 44 R C 1.949 178.300 176.300 0.085 0.000 1.136 44 R CA 1.312 57.454 56.100 0.070 0.000 0.959 44 R CB -1.421 28.917 30.300 0.062 0.000 0.856 44 R HN 0.894 nan 8.270 nan 0.000 0.437 45 W N 1.481 122.772 121.300 -0.015 0.000 2.338 45 W HA -0.131 4.529 4.660 0.000 0.000 0.304 45 W C 2.311 178.816 176.519 -0.023 0.000 1.212 45 W CA 1.336 58.669 57.345 -0.020 0.000 1.264 45 W CB -0.214 29.239 29.460 -0.012 0.000 1.142 45 W HN 0.112 nan 8.180 nan 0.000 0.512 46 R N -0.157 120.416 120.500 0.122 0.000 2.075 46 R HA -0.118 4.222 4.340 0.001 0.000 0.232 46 R C 2.586 178.767 176.300 -0.199 0.000 1.126 46 R CA 1.978 58.041 56.100 -0.061 0.000 0.963 46 R CB -0.858 29.535 30.300 0.155 0.000 0.858 46 R HN 0.372 nan 8.270 nan 0.000 0.435 47 E N 1.504 121.636 120.200 -0.114 0.000 2.058 47 E HA -0.238 4.113 4.350 0.001 0.000 0.194 47 E C 1.913 178.389 176.600 -0.206 0.000 0.997 47 E CA 1.617 57.946 56.400 -0.118 0.000 0.801 47 E CB -0.525 29.136 29.700 -0.064 0.000 0.746 47 E HN 0.442 nan 8.360 nan 0.000 0.450 48 R N -0.795 119.542 120.500 -0.273 0.000 2.096 48 R HA -0.125 4.215 4.340 0.001 0.000 0.235 48 R C 2.728 178.734 176.300 -0.490 0.000 1.127 48 R CA 1.566 57.465 56.100 -0.337 0.000 0.968 48 R CB -0.154 29.947 30.300 -0.332 0.000 0.861 48 R HN 0.422 nan 8.270 nan 0.000 0.440 49 Q N 0.809 120.174 119.800 -0.725 0.000 2.124 49 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 49 Q C 1.884 177.446 176.000 -0.729 0.000 0.977 49 Q CA 1.583 56.856 55.803 -0.882 0.000 0.850 49 Q CB 0.057 28.062 28.738 -1.222 0.000 0.901 49 Q HN 0.188 nan 8.270 nan 0.000 0.429 50 R N -0.560 119.703 120.500 -0.395 0.000 2.075 50 R HA -0.161 4.179 4.340 0.001 0.000 0.232 50 R C 2.354 178.560 176.300 -0.157 0.000 1.126 50 R CA 1.543 57.544 56.100 -0.165 0.000 0.963 50 R CB -0.251 30.010 30.300 -0.065 0.000 0.858 50 R HN 0.428 nan 8.270 nan 0.000 0.435 51 Q N 0.869 120.551 119.800 -0.197 0.000 2.077 51 Q HA -0.204 4.136 4.340 0.001 0.000 0.206 51 Q C 2.051 177.937 176.000 -0.191 0.000 0.989 51 Q CA 1.733 57.440 55.803 -0.160 0.000 0.853 51 Q CB -0.090 28.551 28.738 -0.162 0.000 0.907 51 Q HN 0.349 nan 8.270 nan 0.000 0.418 52 I N 0.133 120.510 120.570 -0.321 0.000 2.179 52 I HA -0.327 3.843 4.170 0.001 0.000 0.242 52 I C 2.283 178.231 176.117 -0.282 0.000 1.088 52 I CA 1.178 62.236 61.300 -0.404 0.000 1.357 52 I CB -0.533 37.081 38.000 -0.643 0.000 1.051 52 I HN 0.351 nan 8.210 nan 0.000 0.409 53 H N -0.046 118.941 119.070 -0.139 0.000 2.319 53 H HA -0.201 4.355 4.556 0.000 0.000 0.297 53 H C 2.578 177.896 175.328 -0.017 0.000 1.097 53 H CA 1.846 57.897 56.048 0.005 0.000 1.285 53 H CB -0.796 28.994 29.762 0.047 0.000 1.368 53 H HN 0.261 nan 8.280 nan 0.000 0.495 54 S N -0.003 115.749 115.700 0.086 0.000 2.365 54 S HA -0.124 4.346 4.470 0.001 0.000 0.225 54 S C 2.348 176.960 174.600 0.020 0.000 1.039 54 S CA 1.334 59.559 58.200 0.041 0.000 1.033 54 S CB -0.373 62.830 63.200 0.005 0.000 0.887 54 S HN 0.307 nan 8.310 nan 0.000 0.447 55 I N 0.855 121.415 120.570 -0.017 0.000 2.202 55 I HA -0.134 4.037 4.170 0.001 0.000 0.242 55 I C 2.607 178.729 176.117 0.008 0.000 1.091 55 I CA 1.214 62.503 61.300 -0.018 0.000 1.368 55 I CB -0.530 37.435 38.000 -0.058 0.000 1.058 55 I HN 0.292 nan 8.210 nan 0.000 0.410 56 S N 0.469 116.170 115.700 0.002 0.000 2.374 56 S HA -0.237 4.233 4.470 0.001 0.000 0.227 56 S C 1.831 176.484 174.600 0.089 0.000 1.037 56 S CA 1.531 59.762 58.200 0.052 0.000 1.024 56 S CB -0.377 62.890 63.200 0.112 0.000 0.861 56 S HN 0.478 nan 8.310 nan 0.000 0.456 57 E N 0.683 120.935 120.200 0.087 0.000 2.077 57 E HA -0.146 4.204 4.350 0.001 0.000 0.193 57 E C 2.335 178.975 176.600 0.067 0.000 0.989 57 E CA 0.761 57.206 56.400 0.075 0.000 0.800 57 E CB -0.127 29.609 29.700 0.061 0.000 0.746 57 E HN 0.363 nan 8.360 nan 0.000 0.452 58 R N 0.734 121.270 120.500 0.060 0.000 2.081 58 R HA -0.143 4.197 4.340 0.001 0.000 0.235 58 R C 2.236 178.596 176.300 0.101 0.000 1.131 58 R CA 1.087 57.224 56.100 0.062 0.000 0.960 58 R CB -0.040 30.289 30.300 0.048 0.000 0.856 58 R HN 0.098 nan 8.270 nan 0.000 0.436 59 I N 0.985 121.625 120.570 0.117 0.000 2.163 59 I HA -0.278 3.893 4.170 0.001 0.000 0.243 59 I C 2.585 178.844 176.117 0.236 0.000 1.085 59 I CA 1.449 62.862 61.300 0.188 0.000 1.347 59 I CB -1.244 36.812 38.000 0.092 0.000 1.044 59 I HN 0.321 nan 8.210 nan 0.000 0.408 60 R N 0.572 121.160 120.500 0.148 0.000 2.081 60 R HA -0.178 4.163 4.340 0.001 0.000 0.235 60 R C 2.588 178.957 176.300 0.115 0.000 1.131 60 R CA 1.878 58.058 56.100 0.132 0.000 0.960 60 R CB -0.177 30.182 30.300 0.098 0.000 0.856 60 R HN 0.307 nan 8.270 nan 0.000 0.436 61 S N -0.773 114.978 115.700 0.085 0.000 2.370 61 S HA -0.128 4.342 4.470 0.001 0.000 0.226 61 S C 1.622 176.230 174.600 0.015 0.000 1.033 61 S CA 2.003 60.230 58.200 0.044 0.000 1.011 61 S CB -0.190 63.029 63.200 0.030 0.000 0.852 61 S HN 0.492 nan 8.310 nan 0.000 0.457 62 T N -0.339 114.224 114.554 0.016 0.000 3.014 62 T HA 0.148 4.498 4.350 0.001 0.000 0.263 62 T C 0.793 175.285 174.700 -0.347 0.000 1.078 62 T CA 0.864 62.860 62.100 -0.173 0.000 1.135 62 T CB -0.204 68.520 68.868 -0.241 0.000 0.895 62 T HN 0.606 nan 8.240 nan 0.000 0.480 63 Y N -0.502 119.806 120.300 0.013 0.000 2.430 63 Y HA 0.481 5.031 4.550 0.000 0.000 0.248 63 Y C 1.625 177.533 175.900 0.014 0.000 1.108 63 Y CA -0.175 57.932 58.100 0.012 0.000 1.264 63 Y CB 0.424 38.892 38.460 0.014 0.000 1.172 63 Y HN 0.066 nan 8.280 nan 0.000 0.520 64 L N -1.946 119.353 121.223 0.128 0.000 2.663 64 L HA 0.375 4.715 4.340 0.001 0.000 0.218 64 L C 1.682 178.577 176.870 0.042 0.000 1.043 64 L CA 0.148 55.037 54.840 0.081 0.000 0.876 64 L CB -0.521 41.587 42.059 0.082 0.000 1.263 64 L HN 0.114 nan 8.230 nan 0.000 0.486 65 G N 0.000 108.820 108.800 0.033 0.000 5.446 65 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 65 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 65 G CA 0.000 45.108 45.100 0.014 0.000 0.502 65 G HN 0.000 nan 8.290 nan 0.000 0.925