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 3fbz_1_A DATA FIRST_RESID 15 DATA SEQUENCE RYKTKLYLWR NLGGLIPEDX AISVTESITA DWKQYNDXXS KVRNETLDIL DATA SEQUENCE KTNKVATEDY IGYIAFAEEL AHQVWKNKNS SPDPNTANEA SKTDLESKYS DATA SEQUENCE DVYGLDVTVL DAIYNAVIPI IXG 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.302 176.300 0.003 0.000 0.893 15 R CA 0.000 56.104 56.100 0.007 0.000 0.921 15 R CB 0.000 30.346 30.300 0.077 0.000 0.687 16 Y N 1.985 122.307 120.300 0.037 0.000 2.446 16 Y HA 0.096 4.646 4.550 0.000 0.000 0.287 16 Y C 1.234 177.174 175.900 0.067 0.000 1.159 16 Y CA 1.659 59.789 58.100 0.050 0.000 1.297 16 Y CB -0.365 38.123 38.460 0.047 0.000 0.974 16 Y HN 0.091 nan 8.280 nan 0.000 0.557 17 K N 0.129 120.121 120.400 -0.681 0.000 2.228 17 K HA -0.051 4.269 4.320 0.000 0.000 0.202 17 K C 1.944 178.454 176.600 -0.149 0.000 1.051 17 K CA 1.343 57.316 56.287 -0.523 0.000 0.960 17 K CB -0.145 32.031 32.500 -0.540 0.000 0.743 17 K HN 0.366 nan 8.250 nan 0.000 0.458 18 T N 1.509 116.006 114.554 -0.095 0.000 2.652 18 T HA -0.153 4.197 4.350 0.000 0.000 0.267 18 T C 1.608 176.332 174.700 0.040 0.000 1.039 18 T CA 1.372 63.460 62.100 -0.020 0.000 1.153 18 T CB -0.078 68.779 68.868 -0.018 0.000 0.863 18 T HN 0.220 nan 8.240 nan 0.000 0.428 19 K N 0.741 121.167 120.400 0.043 0.000 2.288 19 K HA 0.155 4.475 4.320 0.000 0.000 0.201 19 K C 2.129 178.779 176.600 0.083 0.000 1.048 19 K CA 0.522 56.836 56.287 0.046 0.000 0.956 19 K CB -0.256 32.257 32.500 0.022 0.000 0.746 19 K HN 0.315 nan 8.250 nan 0.000 0.461 20 L N 0.136 121.450 121.223 0.152 0.000 2.265 20 L HA -0.190 4.151 4.340 0.000 0.000 0.215 20 L C 2.267 179.293 176.870 0.261 0.000 1.117 20 L CA 0.876 55.888 54.840 0.287 0.000 0.782 20 L CB -0.487 41.725 42.059 0.255 0.000 0.914 20 L HN 0.210 nan 8.230 nan 0.000 0.441 21 Y N 0.955 121.302 120.300 0.078 0.000 2.293 21 Y HA -0.175 4.375 4.550 0.000 0.000 0.291 21 Y C 2.181 178.113 175.900 0.053 0.000 1.137 21 Y CA 1.199 59.334 58.100 0.059 0.000 1.202 21 Y CB -0.176 38.292 38.460 0.013 0.000 0.990 21 Y HN 0.049 nan 8.280 nan 0.000 0.537 22 L N -1.583 119.550 121.223 -0.150 0.000 2.353 22 L HA -0.212 4.129 4.340 0.000 0.000 0.220 22 L C 1.911 178.609 176.870 -0.287 0.000 1.133 22 L CA 0.995 55.675 54.840 -0.266 0.000 0.798 22 L CB -0.673 41.255 42.059 -0.218 0.000 0.922 22 L HN 0.336 nan 8.230 nan 0.000 0.445 23 W N 0.489 121.697 121.300 -0.154 0.000 2.374 23 W HA -0.121 4.539 4.660 0.000 0.000 0.288 23 W C 2.721 179.149 176.519 -0.152 0.000 1.218 23 W CA 0.495 57.771 57.345 -0.114 0.000 1.245 23 W CB -0.074 29.347 29.460 -0.066 0.000 1.126 23 W HN 0.012 nan 8.180 nan 0.000 0.545 24 R N -0.125 120.357 120.500 -0.030 0.000 2.073 24 R HA -0.132 4.209 4.340 0.000 0.000 0.234 24 R C 0.802 177.052 176.300 -0.085 0.000 1.134 24 R CA 1.636 57.682 56.100 -0.091 0.000 0.952 24 R CB -0.686 29.473 30.300 -0.235 0.000 0.850 24 R HN 0.218 nan 8.270 nan 0.000 0.433 25 N N -0.009 118.598 118.700 -0.155 0.000 2.234 25 N HA 0.090 4.830 4.740 0.000 0.000 0.227 25 N C -0.953 174.520 175.510 -0.061 0.000 1.151 25 N CA -0.282 52.715 53.050 -0.088 0.000 0.865 25 N CB 0.615 39.048 38.487 -0.089 0.000 1.066 25 N HN -0.030 nan 8.380 nan 0.000 0.515 26 L N 1.498 122.691 121.223 -0.051 0.000 2.455 26 L HA 0.337 4.677 4.340 0.000 0.000 0.272 26 L C 0.857 177.719 176.870 -0.012 0.000 1.174 26 L CA 0.014 54.825 54.840 -0.048 0.000 0.869 26 L CB 0.133 42.158 42.059 -0.057 0.000 1.130 26 L HN 0.109 nan 8.230 nan 0.000 0.474 27 G N 2.887 111.675 108.800 -0.020 0.000 2.539 27 G HA2 0.555 4.515 3.960 0.000 0.000 0.258 27 G HA3 0.555 4.515 3.960 0.000 0.000 0.258 27 G C -0.166 174.736 174.900 0.003 0.000 1.202 27 G CA 0.142 45.239 45.100 -0.006 0.000 0.851 27 G HN 1.078 nan 8.290 nan 0.000 0.556 28 G N -0.921 107.885 108.800 0.011 0.000 2.561 28 G HA2 0.466 4.426 3.960 0.000 0.000 0.310 28 G HA3 0.466 4.426 3.960 0.000 0.000 0.310 28 G C -0.721 174.188 174.900 0.014 0.000 1.292 28 G CA -1.126 43.983 45.100 0.015 0.000 0.811 28 G HN 0.688 nan 8.290 nan 0.000 0.482 29 L N 0.287 121.520 121.223 0.016 0.000 2.483 29 L HA 0.295 4.635 4.340 0.000 0.000 0.276 29 L C -0.060 176.819 176.870 0.014 0.000 1.213 29 L CA 0.085 54.934 54.840 0.014 0.000 0.843 29 L CB 0.442 42.510 42.059 0.015 0.000 1.107 29 L HN 0.258 nan 8.230 nan 0.000 0.487 30 I N 3.011 123.588 120.570 0.012 0.000 2.336 30 I HA 0.252 4.422 4.170 0.000 0.000 0.292 30 I C -1.813 174.311 176.117 0.012 0.000 0.991 30 I CA -1.881 59.426 61.300 0.012 0.000 1.227 30 I CB 0.990 38.997 38.000 0.011 0.000 1.366 30 I HN 0.400 nan 8.210 nan 0.000 0.466 31 P HA -0.012 nan 4.420 nan 0.000 0.262 31 P C 0.695 178.001 177.300 0.010 0.000 1.182 31 P CA 0.040 63.146 63.100 0.010 0.000 0.761 31 P CB 0.691 32.397 31.700 0.010 0.000 0.795 32 E N 2.296 122.502 120.200 0.010 0.000 2.058 32 E HA -0.212 4.138 4.350 0.000 0.000 0.194 32 E C 0.437 177.043 176.600 0.010 0.000 0.997 32 E CA 1.076 57.482 56.400 0.010 0.000 0.801 32 E CB -0.037 29.669 29.700 0.009 0.000 0.746 32 E HN 0.684 nan 8.360 nan 0.000 0.450 36 I N 0.709 121.287 120.570 0.014 0.000 2.315 36 I HA -0.174 3.996 4.170 0.000 0.000 0.248 36 I C 2.605 178.730 176.117 0.013 0.000 1.117 36 I CA 1.652 62.961 61.300 0.015 0.000 1.404 36 I CB -0.040 37.968 38.000 0.012 0.000 1.071 36 I HN 0.445 nan 8.210 nan 0.000 0.419 37 S N 0.452 116.158 115.700 0.010 0.000 2.370 37 S HA -0.150 4.320 4.470 0.000 0.000 0.226 37 S C 2.082 176.689 174.600 0.011 0.000 1.033 37 S CA 1.410 59.615 58.200 0.008 0.000 1.011 37 S CB -0.170 63.034 63.200 0.007 0.000 0.852 37 S HN 0.243 nan 8.310 nan 0.000 0.457 38 V N 1.747 121.670 119.914 0.015 0.000 2.307 38 V HA -0.147 3.973 4.120 0.000 0.000 0.245 38 V C 2.854 178.964 176.094 0.026 0.000 1.045 38 V CA 2.172 64.484 62.300 0.020 0.000 1.024 38 V CB -1.542 30.293 31.823 0.021 0.000 0.651 38 V HN 0.815 nan 8.190 nan 0.000 0.449 39 T N -1.822 112.750 114.554 0.029 0.000 2.821 39 T HA -0.179 4.171 4.350 0.000 0.000 0.267 39 T C 1.650 176.374 174.700 0.039 0.000 1.046 39 T CA 1.470 63.596 62.100 0.043 0.000 1.139 39 T CB -0.394 68.501 68.868 0.045 0.000 0.871 39 T HN 0.550 nan 8.240 nan 0.000 0.454 40 E N 1.571 121.783 120.200 0.019 0.000 2.153 40 E HA -0.116 4.234 4.350 0.000 0.000 0.194 40 E C 2.589 179.176 176.600 -0.021 0.000 0.988 40 E CA 1.398 57.796 56.400 -0.003 0.000 0.811 40 E CB -0.159 29.536 29.700 -0.008 0.000 0.746 40 E HN 0.802 nan 8.360 nan 0.000 0.466 41 S N 0.554 116.251 115.700 -0.005 0.000 2.387 41 S HA -0.090 4.380 4.470 0.000 0.000 0.226 41 S C 2.038 176.636 174.600 -0.003 0.000 1.026 41 S CA 0.446 58.641 58.200 -0.008 0.000 0.972 41 S CB -0.370 62.834 63.200 0.007 0.000 0.814 41 S HN 0.152 nan 8.310 nan 0.000 0.477 42 I N 2.062 122.650 120.570 0.029 0.000 2.142 42 I HA -0.179 3.991 4.170 0.000 0.000 0.240 42 I C 2.854 179.008 176.117 0.061 0.000 1.078 42 I CA 1.616 62.962 61.300 0.076 0.000 1.343 42 I CB -1.204 36.863 38.000 0.111 0.000 1.046 42 I HN 0.297 nan 8.210 nan 0.000 0.405 43 T N 0.960 115.519 114.554 0.009 0.000 2.653 43 T HA -0.273 4.077 4.350 0.000 0.000 0.268 43 T C 2.040 176.378 174.700 -0.603 0.000 1.035 43 T CA 1.788 63.726 62.100 -0.270 0.000 1.154 43 T CB -0.462 68.346 68.868 -0.100 0.000 0.862 43 T HN 0.519 nan 8.240 nan 0.000 0.441 44 A N 1.658 124.300 122.820 -0.297 0.000 1.940 44 A HA -0.174 4.146 4.320 0.000 0.000 0.219 44 A C 2.126 179.584 177.584 -0.209 0.000 1.176 44 A CA 1.841 53.728 52.037 -0.250 0.000 0.631 44 A CB -0.621 18.305 19.000 -0.123 0.000 0.814 44 A HN 0.371 nan 8.150 nan 0.000 0.446 45 D N -0.577 119.748 120.400 -0.126 0.000 2.097 45 D HA -0.161 4.479 4.640 0.000 0.000 0.195 45 D C 1.992 178.324 176.300 0.054 0.000 0.989 45 D CA 1.555 55.553 54.000 -0.004 0.000 0.827 45 D CB -0.505 40.327 40.800 0.053 0.000 0.966 45 D HN 0.918 nan 8.370 nan 0.000 0.456 46 W N 1.469 122.782 121.300 0.021 0.000 2.518 46 W HA 0.060 4.720 4.660 0.000 0.000 0.273 46 W C 1.422 177.997 176.519 0.095 0.000 1.247 46 W CA 0.180 57.541 57.345 0.027 0.000 1.288 46 W CB -0.490 28.948 29.460 -0.038 0.000 1.107 46 W HN -0.075 nan 8.180 nan 0.000 0.586 47 K N 0.768 120.909 120.400 -0.431 0.000 2.062 47 K HA -0.210 4.110 4.320 0.000 0.000 0.205 47 K C 2.201 178.756 176.600 -0.074 0.000 1.051 47 K CA 1.794 57.869 56.287 -0.353 0.000 0.941 47 K CB -0.290 31.843 32.500 -0.610 0.000 0.719 47 K HN -0.043 nan 8.250 nan 0.000 0.440 48 Q N 0.412 120.176 119.800 -0.060 0.000 2.119 48 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 48 Q C 1.773 177.812 176.000 0.064 0.000 0.972 48 Q CA 1.458 57.262 55.803 0.002 0.000 0.847 48 Q CB -0.366 28.376 28.738 0.006 0.000 0.903 48 Q HN 0.377 nan 8.270 nan 0.000 0.433 49 Y N 0.332 120.635 120.300 0.004 0.000 2.114 49 Y HA -0.234 4.317 4.550 0.000 0.000 0.284 49 Y C 1.768 177.686 175.900 0.031 0.000 1.143 49 Y CA 2.123 60.230 58.100 0.012 0.000 1.135 49 Y CB -0.332 38.150 38.460 0.036 0.000 0.980 49 Y HN 0.221 nan 8.280 nan 0.000 0.499 50 N N 0.872 119.730 118.700 0.263 0.000 2.166 50 N HA -0.138 4.602 4.740 0.000 0.000 0.186 50 N C 0.474 176.002 175.510 0.030 0.000 1.019 50 N CA 1.326 54.476 53.050 0.167 0.000 0.856 50 N CB -0.813 37.852 38.487 0.297 0.000 0.993 50 N HN 0.510 nan 8.380 nan 0.000 0.426 55 K N 1.621 121.995 120.400 -0.042 0.000 2.002 55 K HA 0.078 4.398 4.320 0.000 0.000 0.209 55 K C 1.944 178.518 176.600 -0.043 0.000 1.048 55 K CA 1.873 58.137 56.287 -0.038 0.000 0.930 55 K CB -0.496 31.979 32.500 -0.042 0.000 0.714 55 K HN 0.279 nan 8.250 nan 0.000 0.438 56 V N 1.386 121.265 119.914 -0.059 0.000 2.332 56 V HA -0.283 3.837 4.120 0.000 0.000 0.248 56 V C 2.403 178.472 176.094 -0.041 0.000 1.055 56 V CA 1.974 64.238 62.300 -0.059 0.000 1.038 56 V CB -0.472 31.302 31.823 -0.082 0.000 0.651 56 V HN 0.282 nan 8.190 nan 0.000 0.450 57 R N 1.125 121.603 120.500 -0.037 0.000 2.070 57 R HA -0.118 4.222 4.340 0.000 0.000 0.233 57 R C 2.021 178.318 176.300 -0.006 0.000 1.137 57 R CA 2.027 58.118 56.100 -0.015 0.000 0.945 57 R CB -0.724 29.571 30.300 -0.008 0.000 0.845 57 R HN 0.561 nan 8.270 nan 0.000 0.430 58 N N 0.693 119.388 118.700 -0.008 0.000 2.188 58 N HA -0.132 4.608 4.740 0.000 0.000 0.184 58 N C 1.460 176.965 175.510 -0.010 0.000 1.018 58 N CA 1.577 54.626 53.050 -0.002 0.000 0.858 58 N CB -0.151 38.335 38.487 -0.002 0.000 0.989 58 N HN 0.470 nan 8.380 nan 0.000 0.426 59 E N -0.145 120.044 120.200 -0.019 0.000 2.152 59 E HA -0.041 4.310 4.350 0.000 0.000 0.192 59 E C 1.512 178.092 176.600 -0.033 0.000 0.983 59 E CA 1.016 57.401 56.400 -0.024 0.000 0.818 59 E CB -0.032 29.652 29.700 -0.027 0.000 0.758 59 E HN 0.315 nan 8.360 nan 0.000 0.467 60 T N 1.775 116.309 114.554 -0.033 0.000 2.737 60 T HA -0.101 4.249 4.350 0.000 0.000 0.265 60 T C 1.998 176.642 174.700 -0.094 0.000 1.038 60 T CA 0.729 62.799 62.100 -0.051 0.000 1.144 60 T CB -0.214 68.639 68.868 -0.024 0.000 0.866 60 T HN 0.081 nan 8.240 nan 0.000 0.434 61 L N 0.999 122.189 121.223 -0.054 0.000 2.043 61 L HA -0.185 4.155 4.340 0.000 0.000 0.212 61 L C 2.453 179.301 176.870 -0.035 0.000 1.075 61 L CA 1.283 56.104 54.840 -0.031 0.000 0.752 61 L CB -0.663 41.428 42.059 0.053 0.000 0.891 61 L HN 0.193 nan 8.230 nan 0.000 0.432 62 D N 0.144 120.525 120.400 -0.031 0.000 2.097 62 D HA -0.131 4.509 4.640 0.000 0.000 0.197 62 D C 2.267 178.533 176.300 -0.056 0.000 0.984 62 D CA 1.170 55.153 54.000 -0.028 0.000 0.826 62 D CB -0.151 40.636 40.800 -0.021 0.000 0.973 62 D HN 0.267 nan 8.370 nan 0.000 0.460 63 I N 0.694 121.215 120.570 -0.081 0.000 2.194 63 I HA -0.266 3.904 4.170 0.000 0.000 0.246 63 I C 2.374 178.384 176.117 -0.178 0.000 1.093 63 I CA 0.859 62.090 61.300 -0.114 0.000 1.355 63 I CB -0.153 37.779 38.000 -0.114 0.000 1.046 63 I HN 0.005 nan 8.210 nan 0.000 0.413 64 L N 0.264 121.338 121.223 -0.248 0.000 2.056 64 L HA -0.225 4.116 4.340 0.000 0.000 0.207 64 L C 2.606 179.386 176.870 -0.151 0.000 1.078 64 L CA 1.411 56.038 54.840 -0.355 0.000 0.749 64 L CB -0.713 40.937 42.059 -0.682 0.000 0.901 64 L HN 0.240 nan 8.230 nan 0.000 0.433 65 K N 0.184 120.558 120.400 -0.045 0.000 2.009 65 K HA -0.193 4.127 4.320 0.000 0.000 0.210 65 K C 2.034 178.631 176.600 -0.006 0.000 1.049 65 K CA 2.157 58.462 56.287 0.030 0.000 0.929 65 K CB -0.156 32.370 32.500 0.043 0.000 0.714 65 K HN 0.141 nan 8.250 nan 0.000 0.440 66 T N 1.401 115.935 114.554 -0.033 0.000 2.699 66 T HA -0.118 4.232 4.350 0.000 0.000 0.268 66 T C 1.317 175.992 174.700 -0.042 0.000 1.036 66 T CA 1.583 63.662 62.100 -0.034 0.000 1.147 66 T CB -0.245 68.598 68.868 -0.042 0.000 0.862 66 T HN 0.353 nan 8.240 nan 0.000 0.446 67 N N 0.813 119.469 118.700 -0.074 0.000 2.322 67 N HA 0.069 4.809 4.740 0.000 0.000 0.194 67 N C -0.132 175.347 175.510 -0.052 0.000 1.126 67 N CA 0.129 53.131 53.050 -0.079 0.000 0.845 67 N CB 0.196 38.599 38.487 -0.140 0.000 0.976 67 N HN 0.440 nan 8.380 nan 0.000 0.475 68 K N 0.214 120.601 120.400 -0.021 0.000 3.077 68 K HA -0.132 4.189 4.320 0.000 0.000 0.264 68 K C -0.544 176.078 176.600 0.036 0.000 1.008 68 K CA 0.070 56.368 56.287 0.018 0.000 0.740 68 K CB -1.699 30.810 32.500 0.015 0.000 1.273 68 K HN -0.022 nan 8.250 nan 0.000 0.477 69 V N 1.117 121.045 119.914 0.022 0.000 2.655 69 V HA 0.168 4.288 4.120 0.000 0.000 0.300 69 V C 1.186 177.413 176.094 0.222 0.000 1.044 69 V CA 0.280 62.617 62.300 0.061 0.000 1.095 69 V CB 1.064 32.805 31.823 -0.136 0.000 0.952 69 V HN 0.469 nan 8.190 nan 0.000 0.485 70 A N 3.914 126.856 122.820 0.202 0.000 2.498 70 A HA 0.302 4.622 4.320 0.000 0.000 0.239 70 A C 1.569 179.321 177.584 0.281 0.000 1.068 70 A CA 0.374 52.525 52.037 0.189 0.000 0.766 70 A CB 0.132 19.215 19.000 0.137 0.000 1.003 70 A HN 1.152 nan 8.150 nan 0.000 0.497 71 T N -0.154 114.471 114.554 0.117 0.000 2.881 71 T HA -0.133 4.217 4.350 0.000 0.000 0.270 71 T C 1.011 175.754 174.700 0.072 0.000 1.068 71 T CA 1.824 63.885 62.100 -0.065 0.000 1.131 71 T CB -0.342 68.391 68.868 -0.226 0.000 0.871 71 T HN 0.710 nan 8.240 nan 0.000 0.479 72 E N 1.531 121.793 120.200 0.104 0.000 2.268 72 E HA -0.026 4.324 4.350 0.000 0.000 0.195 72 E C 1.462 178.155 176.600 0.154 0.000 0.995 72 E CA 0.960 57.421 56.400 0.102 0.000 0.836 72 E CB -0.193 29.553 29.700 0.077 0.000 0.763 72 E HN 0.541 nan 8.360 nan 0.000 0.491 73 D N -1.141 119.405 120.400 0.243 0.000 2.349 73 D HA 0.020 4.660 4.640 0.000 0.000 0.214 73 D C 0.893 177.393 176.300 0.333 0.000 1.063 73 D CA 0.139 54.282 54.000 0.238 0.000 0.847 73 D CB -0.083 40.891 40.800 0.290 0.000 0.933 73 D HN 0.279 nan 8.370 nan 0.000 0.513 74 Y N 0.444 120.840 120.300 0.160 0.000 2.165 74 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 74 Y C 2.274 178.244 175.900 0.116 0.000 1.155 74 Y CA 0.398 58.595 58.100 0.161 0.000 1.164 74 Y CB -0.020 38.494 38.460 0.090 0.000 0.978 74 Y HN -0.028 nan 8.280 nan 0.000 0.513 75 I N 0.282 120.975 120.570 0.205 0.000 2.264 75 I HA -0.196 3.974 4.170 0.000 0.000 0.248 75 I C 2.358 178.487 176.117 0.020 0.000 1.111 75 I CA 1.798 63.153 61.300 0.091 0.000 1.382 75 I CB -0.965 37.062 38.000 0.046 0.000 1.060 75 I HN 0.151 nan 8.210 nan 0.000 0.418 76 G N -0.616 108.161 108.800 -0.038 0.000 2.433 76 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 76 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 76 G C 1.528 176.352 174.900 -0.125 0.000 1.186 76 G CA 1.089 46.098 45.100 -0.151 0.000 0.779 76 G HN 0.451 nan 8.290 nan 0.000 0.543 77 Y N 0.481 120.775 120.300 -0.011 0.000 2.242 77 Y HA 0.020 4.570 4.550 0.000 0.000 0.291 77 Y C 2.813 178.706 175.900 -0.011 0.000 1.137 77 Y CA 0.283 58.355 58.100 -0.048 0.000 1.181 77 Y CB -0.092 38.289 38.460 -0.131 0.000 0.989 77 Y HN 0.071 nan 8.280 nan 0.000 0.527 78 I N -0.341 120.303 120.570 0.124 0.000 2.202 78 I HA -0.253 3.917 4.170 0.000 0.000 0.242 78 I C 2.534 178.668 176.117 0.028 0.000 1.091 78 I CA 1.451 62.791 61.300 0.068 0.000 1.368 78 I CB -1.698 36.344 38.000 0.071 0.000 1.058 78 I HN 0.165 nan 8.210 nan 0.000 0.410 79 A N 0.629 123.464 122.820 0.026 0.000 1.902 79 A HA -0.270 4.050 4.320 0.000 0.000 0.217 79 A C 2.320 179.857 177.584 -0.078 0.000 1.181 79 A CA 1.512 53.563 52.037 0.023 0.000 0.623 79 A CB -1.109 17.940 19.000 0.082 0.000 0.818 79 A HN 0.398 nan 8.150 nan 0.000 0.443 80 F N 1.091 120.759 119.950 -0.469 0.000 2.069 80 F HA -0.104 4.423 4.527 0.000 0.000 0.298 80 F C 2.515 178.127 175.800 -0.313 0.000 1.113 80 F CA 1.474 58.982 58.000 -0.820 0.000 1.214 80 F CB -0.552 37.904 39.000 -0.907 0.000 0.978 80 F HN 0.248 nan 8.300 nan 0.000 0.474 81 A N 0.061 122.789 122.820 -0.153 0.000 1.908 81 A HA -0.233 4.088 4.320 0.000 0.000 0.218 81 A C 2.148 179.605 177.584 -0.211 0.000 1.181 81 A CA 2.044 53.976 52.037 -0.176 0.000 0.627 81 A CB -0.979 18.020 19.000 -0.002 0.000 0.818 81 A HN 0.607 nan 8.150 nan 0.000 0.445 82 E N -0.947 119.168 120.200 -0.140 0.000 2.047 82 E HA -0.201 4.149 4.350 0.000 0.000 0.191 82 E C 2.117 178.671 176.600 -0.077 0.000 0.987 82 E CA 1.195 57.539 56.400 -0.093 0.000 0.799 82 E CB -0.151 29.516 29.700 -0.055 0.000 0.752 82 E HN 0.788 nan 8.360 nan 0.000 0.449 83 E N 0.566 120.706 120.200 -0.101 0.000 2.110 83 E HA -0.204 4.147 4.350 0.000 0.000 0.193 83 E C 2.137 178.687 176.600 -0.083 0.000 0.988 83 E CA 0.498 56.881 56.400 -0.028 0.000 0.804 83 E CB 0.066 29.797 29.700 0.052 0.000 0.745 83 E HN 0.077 nan 8.360 nan 0.000 0.458 84 L N 0.650 121.689 121.223 -0.307 0.000 2.027 84 L HA -0.085 4.255 4.340 0.000 0.000 0.206 84 L C 2.258 179.058 176.870 -0.117 0.000 1.074 84 L CA 2.140 56.809 54.840 -0.285 0.000 0.745 84 L CB -0.653 41.073 42.059 -0.555 0.000 0.898 84 L HN 0.118 nan 8.230 nan 0.000 0.433 85 A N -1.456 121.299 122.820 -0.109 0.000 1.908 85 A HA -0.310 4.010 4.320 0.000 0.000 0.218 85 A C 2.416 180.044 177.584 0.074 0.000 1.181 85 A CA 1.936 53.952 52.037 -0.036 0.000 0.627 85 A CB -1.178 17.784 19.000 -0.063 0.000 0.818 85 A HN 0.751 nan 8.150 nan 0.000 0.445 86 H N -0.554 118.516 119.070 0.001 0.000 2.321 86 H HA -0.102 4.454 4.556 0.000 0.000 0.300 86 H C 2.144 177.579 175.328 0.178 0.000 1.087 86 H CA 1.852 57.951 56.048 0.086 0.000 1.319 86 H CB 0.007 29.794 29.762 0.042 0.000 1.379 86 H HN 0.619 nan 8.280 nan 0.000 0.501 87 Q N 0.043 119.878 119.800 0.059 0.000 2.124 87 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 87 Q C 2.580 178.585 176.000 0.007 0.000 0.977 87 Q CA 1.298 57.109 55.803 0.013 0.000 0.850 87 Q CB 0.187 28.952 28.738 0.045 0.000 0.901 87 Q HN 0.321 nan 8.270 nan 0.000 0.429 88 V N -0.204 119.726 119.914 0.026 0.000 2.358 88 V HA -0.223 3.897 4.120 0.000 0.000 0.246 88 V C 1.764 177.877 176.094 0.032 0.000 1.047 88 V CA 1.704 64.011 62.300 0.013 0.000 1.035 88 V CB -0.650 31.161 31.823 -0.020 0.000 0.658 88 V HN 0.511 nan 8.190 nan 0.000 0.452 89 W N 1.518 122.757 121.300 -0.103 0.000 2.338 89 W HA -0.222 4.438 4.660 0.000 0.000 0.304 89 W C 2.404 178.856 176.519 -0.111 0.000 1.212 89 W CA 1.981 59.270 57.345 -0.093 0.000 1.264 89 W CB -0.118 29.299 29.460 -0.072 0.000 1.142 89 W HN 0.094 nan 8.180 nan 0.000 0.512 90 K N -0.013 120.318 120.400 -0.115 0.000 2.097 90 K HA -0.200 4.120 4.320 0.000 0.000 0.206 90 K C 1.795 178.230 176.600 -0.274 0.000 1.049 90 K CA 1.708 57.811 56.287 -0.306 0.000 0.933 90 K CB -0.440 31.985 32.500 -0.126 0.000 0.717 90 K HN 0.156 nan 8.250 nan 0.000 0.442 91 N N 1.137 119.740 118.700 -0.161 0.000 2.084 91 N HA -0.175 4.565 4.740 0.000 0.000 0.190 91 N C 1.576 176.991 175.510 -0.157 0.000 1.030 91 N CA 1.073 54.051 53.050 -0.121 0.000 0.849 91 N CB -0.196 38.257 38.487 -0.056 0.000 1.012 91 N HN 0.172 nan 8.380 nan 0.000 0.423 92 K N 0.751 121.041 120.400 -0.184 0.000 2.074 92 K HA -0.147 4.173 4.320 0.000 0.000 0.209 92 K C 1.339 177.790 176.600 -0.248 0.000 1.048 92 K CA 1.643 57.816 56.287 -0.190 0.000 0.926 92 K CB 0.006 32.396 32.500 -0.184 0.000 0.713 92 K HN 0.170 nan 8.250 nan 0.000 0.444 93 N N -0.754 117.706 118.700 -0.400 0.000 2.176 93 N HA -0.034 4.706 4.740 0.000 0.000 0.187 93 N C 1.704 177.059 175.510 -0.258 0.000 1.043 93 N CA 1.488 54.301 53.050 -0.394 0.000 0.851 93 N CB 0.036 38.120 38.487 -0.671 0.000 1.018 93 N HN -0.004 nan 8.380 nan 0.000 0.436 94 S N -0.428 115.120 115.700 -0.253 0.000 2.414 94 S HA 0.048 4.518 4.470 0.000 0.000 0.227 94 S C 0.924 175.459 174.600 -0.109 0.000 1.022 94 S CA 0.129 58.234 58.200 -0.158 0.000 0.958 94 S CB -0.050 63.067 63.200 -0.138 0.000 0.797 94 S HN 0.187 nan 8.310 nan 0.000 0.493 95 S N 1.904 117.539 115.700 -0.108 0.000 2.528 95 S HA 0.241 4.711 4.470 0.000 0.000 0.277 95 S C -1.866 172.697 174.600 -0.062 0.000 1.297 95 S CA -1.592 56.565 58.200 -0.071 0.000 1.052 95 S CB 0.903 64.066 63.200 -0.061 0.000 0.917 95 S HN 0.028 nan 8.310 nan 0.000 0.492 96 P HA 0.100 nan 4.420 nan 0.000 0.226 96 P C -0.327 176.955 177.300 -0.030 0.000 1.153 96 P CA 0.769 63.848 63.100 -0.036 0.000 0.777 96 P CB 0.135 31.819 31.700 -0.027 0.000 0.794 97 D N -1.591 118.792 120.400 -0.028 0.000 2.468 97 D HA 0.172 4.812 4.640 0.000 0.000 0.272 97 D C -2.047 174.241 176.300 -0.020 0.000 1.221 97 D CA -2.193 51.795 54.000 -0.020 0.000 0.860 97 D CB 0.536 41.329 40.800 -0.011 0.000 1.190 97 D HN -0.147 nan 8.370 nan 0.000 0.509 98 P HA -0.116 nan 4.420 nan 0.000 0.218 98 P C 1.291 178.588 177.300 -0.005 0.000 1.148 98 P CA 0.665 63.746 63.100 -0.030 0.000 0.822 98 P CB 0.374 32.045 31.700 -0.048 0.000 0.784 99 N N -1.173 117.529 118.700 0.003 0.000 2.166 99 N HA -0.105 4.635 4.740 0.000 0.000 0.186 99 N C 1.572 177.105 175.510 0.037 0.000 1.019 99 N CA 1.567 54.632 53.050 0.024 0.000 0.856 99 N CB -0.818 37.680 38.487 0.018 0.000 0.993 99 N HN 0.036 nan 8.380 nan 0.000 0.426 100 T N -0.114 114.454 114.554 0.022 0.000 2.857 100 T HA 0.075 4.425 4.350 0.000 0.000 0.266 100 T C 1.733 176.450 174.700 0.029 0.000 1.048 100 T CA 1.176 63.290 62.100 0.023 0.000 1.139 100 T CB -0.285 68.590 68.868 0.012 0.000 0.874 100 T HN 0.369 nan 8.240 nan 0.000 0.455 101 A N 1.834 124.668 122.820 0.023 0.000 2.014 101 A HA -0.055 4.265 4.320 0.000 0.000 0.218 101 A C 2.178 179.792 177.584 0.051 0.000 1.163 101 A CA 1.077 53.129 52.037 0.025 0.000 0.652 101 A CB -0.426 18.578 19.000 0.006 0.000 0.808 101 A HN 0.335 nan 8.150 nan 0.000 0.449 102 N N 0.333 119.077 118.700 0.072 0.000 2.142 102 N HA -0.110 4.630 4.740 0.000 0.000 0.186 102 N C 1.531 177.161 175.510 0.199 0.000 1.023 102 N CA 1.328 54.464 53.050 0.144 0.000 0.852 102 N CB -0.255 38.322 38.487 0.150 0.000 0.998 102 N HN 0.448 nan 8.380 nan 0.000 0.424 103 E N 0.700 120.973 120.200 0.123 0.000 2.152 103 E HA 0.011 4.361 4.350 0.000 0.000 0.192 103 E C 1.802 178.407 176.600 0.009 0.000 0.983 103 E CA 0.581 57.001 56.400 0.033 0.000 0.818 103 E CB -0.191 29.521 29.700 0.020 0.000 0.758 103 E HN 0.321 nan 8.360 nan 0.000 0.467 104 A N 0.871 123.712 122.820 0.035 0.000 1.929 104 A HA -0.092 4.228 4.320 0.000 0.000 0.216 104 A C 2.490 180.104 177.584 0.051 0.000 1.176 104 A CA 1.421 53.478 52.037 0.033 0.000 0.628 104 A CB -0.366 18.653 19.000 0.031 0.000 0.816 104 A HN 0.135 nan 8.150 nan 0.000 0.444 105 S N -0.498 115.245 115.700 0.072 0.000 2.368 105 S HA -0.159 4.311 4.470 0.000 0.000 0.225 105 S C 2.032 176.699 174.600 0.112 0.000 1.030 105 S CA 1.557 59.812 58.200 0.091 0.000 0.999 105 S CB -0.247 63.011 63.200 0.096 0.000 0.844 105 S HN 0.654 nan 8.310 nan 0.000 0.459 106 K N 0.666 121.129 120.400 0.105 0.000 2.001 106 K HA -0.176 4.144 4.320 0.000 0.000 0.214 106 K C 2.114 178.756 176.600 0.069 0.000 1.050 106 K CA 1.952 58.265 56.287 0.043 0.000 0.934 106 K CB -0.587 31.719 32.500 -0.323 0.000 0.718 106 K HN 0.288 nan 8.250 nan 0.000 0.443 107 T N 1.561 116.128 114.554 0.022 0.000 2.665 107 T HA -0.159 4.191 4.350 0.000 0.000 0.268 107 T C 1.303 176.053 174.700 0.084 0.000 1.035 107 T CA 1.864 63.985 62.100 0.036 0.000 1.151 107 T CB -0.465 68.412 68.868 0.015 0.000 0.862 107 T HN 0.351 nan 8.240 nan 0.000 0.438 108 D N 1.049 121.506 120.400 0.095 0.000 2.097 108 D HA -0.022 4.618 4.640 0.000 0.000 0.195 108 D C 2.156 178.567 176.300 0.185 0.000 0.989 108 D CA 0.906 54.974 54.000 0.114 0.000 0.827 108 D CB -0.456 40.404 40.800 0.101 0.000 0.966 108 D HN 0.320 nan 8.370 nan 0.000 0.456 109 L N 0.624 121.998 121.223 0.253 0.000 2.179 109 L HA -0.055 4.286 4.340 0.000 0.000 0.208 109 L C 2.321 179.545 176.870 0.591 0.000 1.096 109 L CA 0.819 55.924 54.840 0.441 0.000 0.779 109 L CB -0.270 41.993 42.059 0.340 0.000 0.922 109 L HN -0.016 nan 8.230 nan 0.000 0.443 110 E N -0.213 120.239 120.200 0.421 0.000 2.106 110 E HA -0.161 4.189 4.350 0.000 0.000 0.192 110 E C 2.332 179.027 176.600 0.159 0.000 0.984 110 E CA 1.301 57.836 56.400 0.226 0.000 0.806 110 E CB 0.019 29.785 29.700 0.110 0.000 0.750 110 E HN 0.352 nan 8.360 nan 0.000 0.458 111 S N 0.974 116.759 115.700 0.141 0.000 2.348 111 S HA -0.203 4.268 4.470 0.000 0.000 0.221 111 S C 1.896 176.551 174.600 0.091 0.000 1.033 111 S CA 1.317 59.571 58.200 0.089 0.000 1.010 111 S CB -0.165 63.075 63.200 0.067 0.000 0.891 111 S HN 0.208 nan 8.310 nan 0.000 0.442 112 K N -0.066 120.419 120.400 0.141 0.000 2.009 112 K HA -0.161 4.159 4.320 0.000 0.000 0.210 112 K C 1.817 178.438 176.600 0.035 0.000 1.049 112 K CA 1.630 57.960 56.287 0.071 0.000 0.929 112 K CB -0.300 32.267 32.500 0.112 0.000 0.714 112 K HN 0.368 nan 8.250 nan 0.000 0.440 113 Y N 0.781 121.178 120.300 0.161 0.000 2.395 113 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 113 Y C 2.728 178.655 175.900 0.044 0.000 1.123 113 Y CA 1.323 59.527 58.100 0.172 0.000 1.227 113 Y CB 0.095 38.629 38.460 0.122 0.000 1.012 113 Y HN 0.291 nan 8.280 nan 0.000 0.552 114 S N -0.845 114.923 115.700 0.114 0.000 2.377 114 S HA -0.121 4.349 4.470 0.000 0.000 0.223 114 S C 1.507 176.107 174.600 -0.001 0.000 1.030 114 S CA 1.164 59.386 58.200 0.036 0.000 0.970 114 S CB -0.406 62.804 63.200 0.017 0.000 0.830 114 S HN 0.259 nan 8.310 nan 0.000 0.473 115 D N 1.886 122.276 120.400 -0.017 0.000 2.078 115 D HA -0.043 4.597 4.640 0.000 0.000 0.193 115 D C 2.154 178.373 176.300 -0.135 0.000 0.990 115 D CA 1.382 55.345 54.000 -0.061 0.000 0.827 115 D CB -0.585 40.181 40.800 -0.056 0.000 0.975 115 D HN 0.354 nan 8.370 nan 0.000 0.451 116 V N -0.745 119.030 119.914 -0.231 0.000 2.535 116 V HA -0.136 3.985 4.120 0.000 0.000 0.246 116 V C 1.422 177.137 176.094 -0.631 0.000 1.045 116 V CA 1.220 63.224 62.300 -0.494 0.000 1.058 116 V CB -0.472 30.921 31.823 -0.718 0.000 0.689 116 V HN 0.228 nan 8.190 nan 0.000 0.461 117 Y N -0.022 120.215 120.300 -0.106 0.000 2.481 117 Y HA 0.496 5.046 4.550 0.000 0.000 0.247 117 Y C 1.853 177.713 175.900 -0.067 0.000 1.151 117 Y CA 0.355 58.404 58.100 -0.085 0.000 1.238 117 Y CB 0.519 38.927 38.460 -0.086 0.000 1.179 117 Y HN 0.290 nan 8.280 nan 0.000 0.524 118 G N 1.127 109.946 108.800 0.031 0.000 2.225 118 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 118 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 118 G C -0.279 174.628 174.900 0.011 0.000 1.024 118 G CA -0.156 44.954 45.100 0.017 0.000 0.784 118 G HN 0.105 nan 8.290 nan 0.000 0.507 119 L N 0.533 121.745 121.223 -0.017 0.000 2.436 119 L HA 0.484 4.824 4.340 0.000 0.000 0.265 119 L C 0.585 177.462 176.870 0.012 0.000 1.168 119 L CA -0.725 54.045 54.840 -0.116 0.000 0.815 119 L CB 1.068 42.919 42.059 -0.347 0.000 1.109 119 L HN 0.253 nan 8.230 nan 0.000 0.462 120 D N 1.054 121.540 120.400 0.143 0.000 2.317 120 D HA 0.097 4.737 4.640 0.000 0.000 0.252 120 D C 0.873 177.208 176.300 0.058 0.000 1.174 120 D CA -0.139 53.925 54.000 0.107 0.000 0.866 120 D CB 1.352 42.225 40.800 0.122 0.000 1.127 120 D HN 0.260 nan 8.370 nan 0.000 0.467 121 V N 3.477 123.394 119.914 0.004 0.000 2.515 121 V HA -0.215 3.905 4.120 0.000 0.000 0.250 121 V C 2.485 178.561 176.094 -0.030 0.000 1.058 121 V CA 2.281 64.561 62.300 -0.033 0.000 1.064 121 V CB -0.841 30.968 31.823 -0.023 0.000 0.675 121 V HN 0.810 nan 8.190 nan 0.000 0.461 122 T N -2.126 112.420 114.554 -0.014 0.000 2.821 122 T HA -0.127 4.223 4.350 0.000 0.000 0.267 122 T C 1.805 176.488 174.700 -0.029 0.000 1.046 122 T CA 1.539 63.630 62.100 -0.016 0.000 1.139 122 T CB -0.441 68.420 68.868 -0.013 0.000 0.871 122 T HN 0.256 nan 8.240 nan 0.000 0.454 123 V N 1.888 121.774 119.914 -0.046 0.000 2.358 123 V HA -0.045 4.075 4.120 0.000 0.000 0.246 123 V C 2.769 178.815 176.094 -0.080 0.000 1.047 123 V CA 1.402 63.635 62.300 -0.111 0.000 1.035 123 V CB -0.833 30.837 31.823 -0.255 0.000 0.658 123 V HN 0.452 nan 8.190 nan 0.000 0.452 124 L N -0.265 120.909 121.223 -0.080 0.000 2.083 124 L HA -0.182 4.158 4.340 0.000 0.000 0.209 124 L C 2.388 179.284 176.870 0.043 0.000 1.083 124 L CA 1.493 56.205 54.840 -0.214 0.000 0.752 124 L CB -0.828 40.873 42.059 -0.597 0.000 0.899 124 L HN 0.314 nan 8.230 nan 0.000 0.433 125 D N 0.403 120.824 120.400 0.036 0.000 2.104 125 D HA -0.176 4.464 4.640 0.000 0.000 0.194 125 D C 2.252 178.639 176.300 0.146 0.000 0.994 125 D CA 1.598 55.655 54.000 0.094 0.000 0.830 125 D CB -0.059 40.760 40.800 0.031 0.000 0.959 125 D HN 0.317 nan 8.370 nan 0.000 0.452 126 A N 0.876 123.740 122.820 0.074 0.000 1.865 126 A HA -0.186 4.134 4.320 0.000 0.000 0.217 126 A C 2.430 180.067 177.584 0.088 0.000 1.191 126 A CA 1.246 53.316 52.037 0.055 0.000 0.623 126 A CB -0.906 18.089 19.000 -0.008 0.000 0.826 126 A HN 0.220 nan 8.150 nan 0.000 0.444 127 I N -1.981 118.657 120.570 0.113 0.000 2.194 127 I HA -0.319 3.852 4.170 0.000 0.000 0.246 127 I C 2.466 178.698 176.117 0.192 0.000 1.093 127 I CA 2.023 63.419 61.300 0.160 0.000 1.355 127 I CB -0.456 37.711 38.000 0.278 0.000 1.046 127 I HN 0.565 nan 8.210 nan 0.000 0.413 128 Y N 2.273 122.673 120.300 0.168 0.000 2.128 128 Y HA -0.305 4.245 4.550 0.000 0.000 0.284 128 Y C 2.379 178.312 175.900 0.055 0.000 1.154 128 Y CA 1.883 60.056 58.100 0.122 0.000 1.149 128 Y CB -0.324 38.225 38.460 0.148 0.000 0.976 128 Y HN 0.204 nan 8.280 nan 0.000 0.505 129 N N 0.300 119.083 118.700 0.138 0.000 2.309 129 N HA -0.114 4.626 4.740 0.000 0.000 0.182 129 N C 1.804 177.286 175.510 -0.048 0.000 1.018 129 N CA 1.182 54.255 53.050 0.038 0.000 0.876 129 N CB -0.520 38.030 38.487 0.105 0.000 0.972 129 N HN 0.549 nan 8.380 nan 0.000 0.434 130 A N 0.387 123.186 122.820 -0.035 0.000 1.874 130 A HA 0.027 4.347 4.320 0.000 0.000 0.214 130 A C 2.409 179.939 177.584 -0.090 0.000 1.189 130 A CA 0.785 52.792 52.037 -0.048 0.000 0.615 130 A CB -0.557 18.428 19.000 -0.025 0.000 0.830 130 A HN 0.071 nan 8.150 nan 0.000 0.443 131 V N 0.705 120.546 119.914 -0.121 0.000 2.427 131 V HA -0.206 3.915 4.120 0.000 0.000 0.248 131 V C 2.420 178.399 176.094 -0.191 0.000 1.051 131 V CA 1.390 63.603 62.300 -0.145 0.000 1.048 131 V CB -0.602 31.132 31.823 -0.148 0.000 0.666 131 V HN 0.477 nan 8.190 nan 0.000 0.456 132 I N 0.438 120.826 120.570 -0.303 0.000 2.113 132 I HA -0.135 4.035 4.170 0.000 0.000 0.238 132 I C 0.195 176.219 176.117 -0.154 0.000 1.070 132 I CA 2.059 63.180 61.300 -0.297 0.000 1.332 132 I CB -2.382 35.342 38.000 -0.461 0.000 1.044 132 I HN 0.360 nan 8.210 nan 0.000 0.402 133 P HA -0.070 nan 4.420 nan 0.000 0.220 133 P C 2.048 179.314 177.300 -0.057 0.000 1.148 133 P CA 1.201 64.258 63.100 -0.071 0.000 0.803 133 P CB 0.014 31.681 31.700 -0.055 0.000 0.782 134 I N -1.208 119.322 120.570 -0.065 0.000 2.226 134 I HA -0.149 4.021 4.170 0.000 0.000 0.245 134 I C 1.380 177.475 176.117 -0.038 0.000 1.100 134 I CA 0.861 62.131 61.300 -0.051 0.000 1.374 134 I CB -0.348 37.616 38.000 -0.060 0.000 1.057 134 I HN -0.108 nan 8.210 nan 0.000 0.413 137 G N 0.000 108.788 108.800 -0.020 0.000 5.446 137 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 137 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 137 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925