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_B 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 0.000 176.307 176.300 0.012 0.000 0.893 15 R CA 0.000 56.107 56.100 0.011 0.000 0.921 15 R CB 0.000 30.325 30.300 0.041 0.000 0.687 16 Y N 2.118 122.440 120.300 0.036 0.000 2.315 16 Y HA -0.098 4.453 4.550 0.000 0.000 0.288 16 Y C 1.664 177.603 175.900 0.065 0.000 1.154 16 Y CA 1.810 59.938 58.100 0.048 0.000 1.229 16 Y CB -0.288 38.199 38.460 0.044 0.000 0.980 16 Y HN 0.029 nan 8.280 nan 0.000 0.540 17 K N -0.206 119.786 120.400 -0.681 0.000 2.366 17 K HA 0.011 4.331 4.320 0.000 0.000 0.198 17 K C 1.471 178.000 176.600 -0.118 0.000 1.044 17 K CA 1.174 57.196 56.287 -0.443 0.000 0.973 17 K CB -0.522 31.645 32.500 -0.555 0.000 0.767 17 K HN 0.230 nan 8.250 nan 0.000 0.475 18 T N 2.336 116.840 114.554 -0.083 0.000 2.580 18 T HA -0.147 4.203 4.350 0.000 0.000 0.265 18 T C 1.600 176.332 174.700 0.054 0.000 1.063 18 T CA 1.803 63.897 62.100 -0.009 0.000 1.170 18 T CB -0.147 68.714 68.868 -0.012 0.000 0.863 18 T HN 0.350 nan 8.240 nan 0.000 0.418 19 K N 0.772 121.208 120.400 0.059 0.000 2.209 19 K HA 0.049 4.370 4.320 0.000 0.000 0.204 19 K C 2.230 178.885 176.600 0.093 0.000 1.048 19 K CA 0.787 57.109 56.287 0.059 0.000 0.940 19 K CB -0.378 32.145 32.500 0.037 0.000 0.729 19 K HN 0.319 nan 8.250 nan 0.000 0.451 20 L N 0.009 121.336 121.223 0.173 0.000 2.191 20 L HA -0.208 4.132 4.340 0.000 0.000 0.212 20 L C 2.338 179.371 176.870 0.273 0.000 1.103 20 L CA 0.947 55.972 54.840 0.308 0.000 0.769 20 L CB -0.515 41.709 42.059 0.275 0.000 0.908 20 L HN 0.210 nan 8.230 nan 0.000 0.438 21 Y N 1.010 121.366 120.300 0.092 0.000 2.256 21 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 21 Y C 2.158 178.097 175.900 0.065 0.000 1.155 21 Y CA 1.341 59.482 58.100 0.069 0.000 1.203 21 Y CB -0.251 38.224 38.460 0.024 0.000 0.980 21 Y HN 0.071 nan 8.280 nan 0.000 0.530 22 L N -1.640 119.517 121.223 -0.111 0.000 2.456 22 L HA -0.190 4.150 4.340 0.000 0.000 0.224 22 L C 1.785 178.499 176.870 -0.259 0.000 1.148 22 L CA 0.807 55.502 54.840 -0.241 0.000 0.825 22 L CB -0.605 41.340 42.059 -0.190 0.000 0.937 22 L HN 0.328 nan 8.230 nan 0.000 0.450 23 W N 0.243 121.449 121.300 -0.157 0.000 2.467 23 W HA -0.062 4.598 4.660 0.000 0.000 0.275 23 W C 2.649 179.077 176.519 -0.151 0.000 1.239 23 W CA 0.277 57.554 57.345 -0.113 0.000 1.266 23 W CB 0.019 29.442 29.460 -0.061 0.000 1.112 23 W HN -0.003 nan 8.180 nan 0.000 0.576 24 R N 0.009 120.485 120.500 -0.040 0.000 2.070 24 R HA -0.130 4.211 4.340 0.000 0.000 0.233 24 R C 0.804 177.051 176.300 -0.089 0.000 1.137 24 R CA 1.644 57.685 56.100 -0.097 0.000 0.945 24 R CB -0.668 29.485 30.300 -0.246 0.000 0.845 24 R HN 0.199 nan 8.270 nan 0.000 0.430 25 N N -0.031 118.570 118.700 -0.164 0.000 2.234 25 N HA 0.087 4.827 4.740 0.000 0.000 0.227 25 N C -0.932 174.538 175.510 -0.066 0.000 1.151 25 N CA -0.298 52.695 53.050 -0.096 0.000 0.865 25 N CB 0.586 39.013 38.487 -0.100 0.000 1.066 25 N HN -0.034 nan 8.380 nan 0.000 0.515 26 L N 1.550 122.739 121.223 -0.057 0.000 2.499 26 L HA 0.284 4.624 4.340 0.000 0.000 0.273 26 L C 0.937 177.797 176.870 -0.017 0.000 1.195 26 L CA 0.103 54.911 54.840 -0.052 0.000 0.882 26 L CB 0.083 42.103 42.059 -0.065 0.000 1.133 26 L HN 0.111 nan 8.230 nan 0.000 0.483 27 G N 2.865 111.651 108.800 -0.023 0.000 2.606 27 G HA2 0.548 4.508 3.960 0.000 0.000 0.252 27 G HA3 0.548 4.508 3.960 0.000 0.000 0.252 27 G C -0.180 174.720 174.900 0.001 0.000 1.206 27 G CA 0.119 45.214 45.100 -0.008 0.000 0.861 27 G HN 1.082 nan 8.290 nan 0.000 0.561 28 G N -1.263 107.542 108.800 0.008 0.000 2.548 28 G HA2 0.462 4.422 3.960 0.000 0.000 0.301 28 G HA3 0.462 4.422 3.960 0.000 0.000 0.301 28 G C -0.826 174.082 174.900 0.013 0.000 1.349 28 G CA -1.130 43.979 45.100 0.014 0.000 0.792 28 G HN 0.681 nan 8.290 nan 0.000 0.481 29 L N 0.441 121.673 121.223 0.015 0.000 2.485 29 L HA 0.272 4.612 4.340 0.000 0.000 0.275 29 L C 0.143 177.021 176.870 0.013 0.000 1.207 29 L CA 0.003 54.850 54.840 0.013 0.000 0.855 29 L CB 0.474 42.541 42.059 0.014 0.000 1.114 29 L HN 0.272 nan 8.230 nan 0.000 0.485 30 I N 3.788 124.365 120.570 0.011 0.000 2.395 30 I HA 0.209 4.379 4.170 0.000 0.000 0.289 30 I C -1.740 174.384 176.117 0.011 0.000 1.023 30 I CA -1.793 59.514 61.300 0.011 0.000 1.350 30 I CB 0.800 38.806 38.000 0.010 0.000 1.409 30 I HN 0.421 nan 8.210 nan 0.000 0.507 31 P HA 0.051 nan 4.420 nan 0.000 0.271 31 P C 0.568 177.873 177.300 0.009 0.000 1.220 31 P CA -0.239 62.867 63.100 0.010 0.000 0.768 31 P CB 0.760 32.465 31.700 0.009 0.000 0.848 32 E N 2.197 122.402 120.200 0.009 0.000 2.085 32 E HA -0.206 4.144 4.350 0.000 0.000 0.194 32 E C 0.359 176.964 176.600 0.009 0.000 0.994 32 E CA 0.969 57.374 56.400 0.009 0.000 0.801 32 E CB -0.034 29.671 29.700 0.009 0.000 0.743 32 E HN 0.658 nan 8.360 nan 0.000 0.453 36 I N 1.962 122.539 120.570 0.012 0.000 2.248 36 I HA -0.186 3.985 4.170 0.000 0.000 0.248 36 I C 2.583 178.707 176.117 0.012 0.000 1.107 36 I CA 2.397 63.704 61.300 0.013 0.000 1.373 36 I CB -1.271 36.735 38.000 0.010 0.000 1.055 36 I HN 0.517 nan 8.210 nan 0.000 0.418 37 S N 0.057 115.763 115.700 0.009 0.000 2.436 37 S HA -0.033 4.437 4.470 0.000 0.000 0.228 37 S C 2.130 176.736 174.600 0.009 0.000 1.014 37 S CA 0.696 58.900 58.200 0.006 0.000 0.950 37 S CB -0.147 63.056 63.200 0.005 0.000 0.784 37 S HN 0.193 nan 8.310 nan 0.000 0.504 38 V N 2.397 122.319 119.914 0.014 0.000 2.307 38 V HA -0.128 3.992 4.120 0.000 0.000 0.245 38 V C 3.061 179.169 176.094 0.023 0.000 1.045 38 V CA 2.219 64.530 62.300 0.018 0.000 1.024 38 V CB -1.418 30.416 31.823 0.019 0.000 0.651 38 V HN 0.858 nan 8.190 nan 0.000 0.449 39 T N -2.094 112.476 114.554 0.026 0.000 2.867 39 T HA -0.171 4.179 4.350 0.000 0.000 0.268 39 T C 1.644 176.365 174.700 0.035 0.000 1.057 39 T CA 1.467 63.590 62.100 0.039 0.000 1.136 39 T CB -0.373 68.520 68.868 0.042 0.000 0.874 39 T HN 0.553 nan 8.240 nan 0.000 0.466 40 E N 1.027 121.236 120.200 0.015 0.000 2.153 40 E HA -0.094 4.257 4.350 0.000 0.000 0.194 40 E C 2.399 178.983 176.600 -0.027 0.000 0.988 40 E CA 1.088 57.483 56.400 -0.008 0.000 0.811 40 E CB -0.216 29.477 29.700 -0.012 0.000 0.746 40 E HN 0.568 nan 8.360 nan 0.000 0.466 41 S N 0.497 116.192 115.700 -0.008 0.000 2.383 41 S HA -0.103 4.367 4.470 0.000 0.000 0.227 41 S C 1.938 176.537 174.600 -0.002 0.000 1.026 41 S CA 0.678 58.874 58.200 -0.007 0.000 0.981 41 S CB -0.090 63.115 63.200 0.009 0.000 0.818 41 S HN 0.168 nan 8.310 nan 0.000 0.472 42 I N 0.930 121.515 120.570 0.025 0.000 2.353 42 I HA -0.108 4.062 4.170 0.000 0.000 0.248 42 I C 2.567 178.724 176.117 0.066 0.000 1.119 42 I CA 1.249 62.591 61.300 0.070 0.000 1.417 42 I CB -0.724 37.337 38.000 0.102 0.000 1.078 42 I HN 0.273 nan 8.210 nan 0.000 0.421 43 T N 0.933 115.476 114.554 -0.018 0.000 2.684 43 T HA -0.190 4.160 4.350 0.000 0.000 0.267 43 T C 2.110 176.431 174.700 -0.632 0.000 1.036 43 T CA 1.584 63.490 62.100 -0.323 0.000 1.148 43 T CB -0.359 68.422 68.868 -0.145 0.000 0.863 43 T HN 0.473 nan 8.240 nan 0.000 0.436 44 A N 1.878 124.512 122.820 -0.310 0.000 1.940 44 A HA -0.177 4.143 4.320 0.000 0.000 0.219 44 A C 2.109 179.583 177.584 -0.183 0.000 1.176 44 A CA 1.834 53.724 52.037 -0.246 0.000 0.631 44 A CB -0.678 18.248 19.000 -0.122 0.000 0.814 44 A HN 0.357 nan 8.150 nan 0.000 0.446 45 D N -0.504 119.839 120.400 -0.095 0.000 2.092 45 D HA -0.189 4.452 4.640 0.000 0.000 0.193 45 D C 1.979 178.322 176.300 0.071 0.000 0.994 45 D CA 1.636 55.644 54.000 0.014 0.000 0.828 45 D CB -0.615 40.218 40.800 0.056 0.000 0.963 45 D HN 0.909 nan 8.370 nan 0.000 0.450 46 W N 1.747 123.055 121.300 0.012 0.000 2.402 46 W HA -0.034 4.626 4.660 0.000 0.000 0.286 46 W C 1.471 178.038 176.519 0.080 0.000 1.221 46 W CA 0.375 57.729 57.345 0.015 0.000 1.257 46 W CB -0.510 28.924 29.460 -0.043 0.000 1.120 46 W HN -0.065 nan 8.180 nan 0.000 0.551 47 K N 0.946 121.070 120.400 -0.460 0.000 2.025 47 K HA -0.243 4.077 4.320 0.000 0.000 0.207 47 K C 2.327 178.882 176.600 -0.075 0.000 1.049 47 K CA 2.048 58.104 56.287 -0.386 0.000 0.933 47 K CB -0.520 31.600 32.500 -0.634 0.000 0.714 47 K HN 0.205 nan 8.250 nan 0.000 0.438 48 Q N 0.278 120.046 119.800 -0.053 0.000 2.084 48 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 48 Q C 2.064 178.106 176.000 0.070 0.000 0.978 48 Q CA 1.446 57.255 55.803 0.010 0.000 0.844 48 Q CB -0.220 28.529 28.738 0.018 0.000 0.898 48 Q HN 0.338 nan 8.270 nan 0.000 0.426 49 Y N 1.364 121.668 120.300 0.006 0.000 2.081 49 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 49 Y C 1.740 177.655 175.900 0.025 0.000 1.163 49 Y CA 2.492 60.596 58.100 0.006 0.000 1.135 49 Y CB -0.411 38.060 38.460 0.018 0.000 0.970 49 Y HN 0.279 nan 8.280 nan 0.000 0.498 50 N N -0.096 118.750 118.700 0.243 0.000 2.084 50 N HA -0.186 4.554 4.740 0.000 0.000 0.190 50 N C 0.684 176.202 175.510 0.012 0.000 1.030 50 N CA 0.729 53.867 53.050 0.146 0.000 0.849 50 N CB -0.377 38.275 38.487 0.275 0.000 1.012 50 N HN 0.380 nan 8.380 nan 0.000 0.423 55 K N 1.593 121.968 120.400 -0.042 0.000 2.026 55 K HA 0.025 4.345 4.320 0.000 0.000 0.208 55 K C 1.808 178.384 176.600 -0.042 0.000 1.048 55 K CA 1.701 57.966 56.287 -0.037 0.000 0.929 55 K CB -0.269 32.208 32.500 -0.038 0.000 0.713 55 K HN 0.174 nan 8.250 nan 0.000 0.439 56 V N 1.657 121.536 119.914 -0.058 0.000 2.287 56 V HA -0.256 3.864 4.120 0.000 0.000 0.248 56 V C 2.401 178.470 176.094 -0.042 0.000 1.053 56 V CA 1.646 63.911 62.300 -0.058 0.000 1.027 56 V CB -0.421 31.354 31.823 -0.081 0.000 0.646 56 V HN 0.289 nan 8.190 nan 0.000 0.447 57 R N 0.138 120.615 120.500 -0.038 0.000 2.062 57 R HA -0.084 4.256 4.340 0.000 0.000 0.231 57 R C 2.195 178.490 176.300 -0.008 0.000 1.136 57 R CA 1.416 57.506 56.100 -0.017 0.000 0.948 57 R CB -0.982 29.313 30.300 -0.009 0.000 0.845 57 R HN 0.526 nan 8.270 nan 0.000 0.430 58 N N 1.201 119.895 118.700 -0.009 0.000 2.069 58 N HA -0.173 4.568 4.740 0.000 0.000 0.191 58 N C 1.676 177.180 175.510 -0.010 0.000 1.031 58 N CA 1.369 54.417 53.050 -0.003 0.000 0.852 58 N CB -0.289 38.195 38.487 -0.004 0.000 1.018 58 N HN 0.395 nan 8.380 nan 0.000 0.423 59 E N -0.339 119.850 120.200 -0.019 0.000 2.150 59 E HA -0.062 4.288 4.350 0.000 0.000 0.193 59 E C 1.623 178.204 176.600 -0.032 0.000 0.985 59 E CA 1.091 57.477 56.400 -0.023 0.000 0.814 59 E CB -0.012 29.674 29.700 -0.025 0.000 0.752 59 E HN 0.347 nan 8.360 nan 0.000 0.466 60 T N 1.377 115.911 114.554 -0.032 0.000 2.746 60 T HA -0.127 4.223 4.350 0.000 0.000 0.267 60 T C 1.915 176.558 174.700 -0.095 0.000 1.039 60 T CA 0.836 62.905 62.100 -0.052 0.000 1.142 60 T CB -0.163 68.688 68.868 -0.028 0.000 0.866 60 T HN 0.093 nan 8.240 nan 0.000 0.444 61 L N 0.828 122.019 121.223 -0.054 0.000 2.083 61 L HA -0.113 4.227 4.340 0.000 0.000 0.209 61 L C 2.481 179.336 176.870 -0.025 0.000 1.083 61 L CA 1.086 55.909 54.840 -0.028 0.000 0.752 61 L CB -0.605 41.491 42.059 0.062 0.000 0.899 61 L HN 0.137 nan 8.230 nan 0.000 0.433 62 D N 0.419 120.805 120.400 -0.024 0.000 2.104 62 D HA -0.180 4.460 4.640 0.000 0.000 0.194 62 D C 2.256 178.525 176.300 -0.052 0.000 0.994 62 D CA 1.381 55.367 54.000 -0.023 0.000 0.830 62 D CB -0.181 40.607 40.800 -0.019 0.000 0.959 62 D HN 0.272 nan 8.370 nan 0.000 0.452 63 I N 0.503 121.025 120.570 -0.081 0.000 2.208 63 I HA -0.245 3.925 4.170 0.000 0.000 0.245 63 I C 2.340 178.350 176.117 -0.178 0.000 1.097 63 I CA 0.732 61.962 61.300 -0.117 0.000 1.363 63 I CB -0.109 37.818 38.000 -0.121 0.000 1.051 63 I HN 0.011 nan 8.210 nan 0.000 0.413 64 L N 0.243 121.322 121.223 -0.241 0.000 2.056 64 L HA -0.211 4.129 4.340 0.000 0.000 0.207 64 L C 2.600 179.399 176.870 -0.118 0.000 1.078 64 L CA 1.322 55.959 54.840 -0.337 0.000 0.749 64 L CB -0.689 40.952 42.059 -0.697 0.000 0.901 64 L HN 0.218 nan 8.230 nan 0.000 0.433 65 K N 0.301 120.688 120.400 -0.021 0.000 2.020 65 K HA -0.239 4.081 4.320 0.000 0.000 0.212 65 K C 2.174 178.775 176.600 0.002 0.000 1.050 65 K CA 2.295 58.606 56.287 0.042 0.000 0.929 65 K CB -0.158 32.370 32.500 0.047 0.000 0.714 65 K HN 0.386 nan 8.250 nan 0.000 0.443 66 T N -1.195 113.342 114.554 -0.028 0.000 2.951 66 T HA -0.011 4.340 4.350 0.000 0.000 0.268 66 T C 1.367 176.044 174.700 -0.037 0.000 1.073 66 T CA 0.949 63.033 62.100 -0.027 0.000 1.134 66 T CB -0.178 68.673 68.868 -0.029 0.000 0.884 66 T HN 0.185 nan 8.240 nan 0.000 0.479 67 N N 1.486 120.145 118.700 -0.067 0.000 2.398 67 N HA 0.088 4.828 4.740 0.000 0.000 0.188 67 N C -0.127 175.356 175.510 -0.045 0.000 1.122 67 N CA 0.143 53.148 53.050 -0.074 0.000 0.866 67 N CB -0.019 38.385 38.487 -0.137 0.000 0.970 67 N HN 0.542 nan 8.380 nan 0.000 0.462 68 K N 0.059 120.451 120.400 -0.014 0.000 3.077 68 K HA -0.129 4.191 4.320 0.000 0.000 0.264 68 K C -0.608 176.019 176.600 0.046 0.000 1.008 68 K CA 0.064 56.365 56.287 0.024 0.000 0.740 68 K CB -1.675 30.835 32.500 0.017 0.000 1.273 68 K HN -0.038 nan 8.250 nan 0.000 0.477 69 V N 1.101 121.044 119.914 0.049 0.000 2.655 69 V HA 0.202 4.322 4.120 0.000 0.000 0.300 69 V C 1.181 177.420 176.094 0.242 0.000 1.044 69 V CA 0.222 62.578 62.300 0.095 0.000 1.095 69 V CB 1.106 32.880 31.823 -0.082 0.000 0.952 69 V HN 0.476 nan 8.190 nan 0.000 0.485 70 A N 3.802 126.747 122.820 0.208 0.000 2.498 70 A HA 0.298 4.619 4.320 0.000 0.000 0.239 70 A C 1.560 179.305 177.584 0.268 0.000 1.068 70 A CA 0.414 52.560 52.037 0.181 0.000 0.766 70 A CB 0.157 19.237 19.000 0.134 0.000 1.003 70 A HN 1.161 nan 8.150 nan 0.000 0.497 71 T N -0.394 114.218 114.554 0.097 0.000 2.915 71 T HA -0.104 4.247 4.350 0.000 0.000 0.269 71 T C 1.010 175.738 174.700 0.047 0.000 1.071 71 T CA 1.775 63.815 62.100 -0.102 0.000 1.132 71 T CB -0.295 68.427 68.868 -0.243 0.000 0.878 71 T HN 0.695 nan 8.240 nan 0.000 0.479 72 E N 1.297 121.551 120.200 0.091 0.000 2.347 72 E HA -0.007 4.343 4.350 0.000 0.000 0.196 72 E C 1.431 178.118 176.600 0.144 0.000 1.008 72 E CA 0.812 57.268 56.400 0.094 0.000 0.852 72 E CB -0.087 29.653 29.700 0.068 0.000 0.783 72 E HN 0.558 nan 8.360 nan 0.000 0.505 73 D N -1.159 119.381 120.400 0.234 0.000 2.354 73 D HA -0.023 4.617 4.640 0.000 0.000 0.209 73 D C 0.920 177.408 176.300 0.314 0.000 1.015 73 D CA 0.217 54.356 54.000 0.231 0.000 0.867 73 D CB -0.035 40.943 40.800 0.296 0.000 0.933 73 D HN 0.173 nan 8.370 nan 0.000 0.520 74 Y N 1.057 121.450 120.300 0.156 0.000 2.102 74 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 74 Y C 2.268 178.230 175.900 0.102 0.000 1.178 74 Y CA 0.558 58.750 58.100 0.153 0.000 1.146 74 Y CB -0.609 37.903 38.460 0.087 0.000 0.968 74 Y HN -0.008 nan 8.280 nan 0.000 0.504 75 I N 0.105 120.794 120.570 0.200 0.000 2.264 75 I HA -0.214 3.957 4.170 0.000 0.000 0.248 75 I C 2.425 178.549 176.117 0.012 0.000 1.111 75 I CA 1.938 63.289 61.300 0.085 0.000 1.382 75 I CB -1.019 37.009 38.000 0.046 0.000 1.060 75 I HN 0.164 nan 8.210 nan 0.000 0.418 76 G N -0.914 107.860 108.800 -0.043 0.000 2.404 76 G HA2 -0.280 3.680 3.960 0.000 0.000 0.215 76 G HA3 -0.280 3.680 3.960 0.000 0.000 0.215 76 G C 1.498 176.291 174.900 -0.177 0.000 1.174 76 G CA 0.974 45.981 45.100 -0.154 0.000 0.780 76 G HN 0.451 nan 8.290 nan 0.000 0.537 77 Y N 0.438 120.718 120.300 -0.033 0.000 2.263 77 Y HA 0.103 4.653 4.550 0.000 0.000 0.292 77 Y C 2.781 178.661 175.900 -0.034 0.000 1.130 77 Y CA 0.177 58.232 58.100 -0.074 0.000 1.179 77 Y CB -0.016 38.355 38.460 -0.149 0.000 0.998 77 Y HN 0.072 nan 8.280 nan 0.000 0.532 78 I N -0.586 120.046 120.570 0.103 0.000 2.353 78 I HA -0.224 3.947 4.170 0.000 0.000 0.248 78 I C 2.470 178.594 176.117 0.012 0.000 1.119 78 I CA 1.360 62.692 61.300 0.053 0.000 1.417 78 I CB -1.502 36.535 38.000 0.062 0.000 1.078 78 I HN 0.161 nan 8.210 nan 0.000 0.421 79 A N 0.854 123.674 122.820 0.002 0.000 1.902 79 A HA -0.258 4.062 4.320 0.000 0.000 0.217 79 A C 2.289 179.805 177.584 -0.114 0.000 1.181 79 A CA 1.331 53.368 52.037 0.000 0.000 0.623 79 A CB -1.042 17.998 19.000 0.068 0.000 0.818 79 A HN 0.393 nan 8.150 nan 0.000 0.443 80 F N 1.204 120.814 119.950 -0.567 0.000 2.069 80 F HA -0.127 4.400 4.527 0.000 0.000 0.298 80 F C 2.505 178.120 175.800 -0.309 0.000 1.113 80 F CA 1.608 59.072 58.000 -0.893 0.000 1.214 80 F CB -0.595 37.799 39.000 -1.010 0.000 0.978 80 F HN 0.244 nan 8.300 nan 0.000 0.474 81 A N 0.028 122.745 122.820 -0.171 0.000 1.917 81 A HA -0.238 4.082 4.320 0.000 0.000 0.219 81 A C 2.138 179.595 177.584 -0.212 0.000 1.182 81 A CA 2.104 54.031 52.037 -0.184 0.000 0.633 81 A CB -0.948 18.054 19.000 0.004 0.000 0.819 81 A HN 0.642 nan 8.150 nan 0.000 0.448 82 E N -1.049 119.067 120.200 -0.140 0.000 2.072 82 E HA -0.159 4.192 4.350 0.000 0.000 0.190 82 E C 2.090 178.657 176.600 -0.056 0.000 0.982 82 E CA 0.977 57.325 56.400 -0.088 0.000 0.803 82 E CB -0.126 29.543 29.700 -0.052 0.000 0.755 82 E HN 0.792 nan 8.360 nan 0.000 0.453 83 E N 0.728 120.887 120.200 -0.069 0.000 2.110 83 E HA -0.207 4.143 4.350 0.000 0.000 0.193 83 E C 2.137 178.701 176.600 -0.060 0.000 0.988 83 E CA 0.555 56.963 56.400 0.013 0.000 0.804 83 E CB 0.068 29.823 29.700 0.092 0.000 0.745 83 E HN 0.071 nan 8.360 nan 0.000 0.458 84 L N 0.841 121.891 121.223 -0.288 0.000 1.994 84 L HA -0.124 4.216 4.340 0.000 0.000 0.208 84 L C 2.310 179.106 176.870 -0.122 0.000 1.071 84 L CA 2.290 56.954 54.840 -0.294 0.000 0.745 84 L CB -0.825 40.868 42.059 -0.610 0.000 0.892 84 L HN 0.134 nan 8.230 nan 0.000 0.431 85 A N -1.411 121.342 122.820 -0.112 0.000 1.927 85 A HA -0.357 3.963 4.320 0.000 0.000 0.220 85 A C 2.439 180.090 177.584 0.110 0.000 1.185 85 A CA 2.216 54.237 52.037 -0.026 0.000 0.639 85 A CB -1.296 17.672 19.000 -0.054 0.000 0.820 85 A HN 0.801 nan 8.150 nan 0.000 0.451 86 H N -1.032 118.046 119.070 0.014 0.000 2.395 86 H HA -0.047 4.509 4.556 0.000 0.000 0.299 86 H C 2.179 177.621 175.328 0.190 0.000 1.070 86 H CA 1.383 57.493 56.048 0.103 0.000 1.356 86 H CB 0.090 29.881 29.762 0.048 0.000 1.401 86 H HN 0.652 nan 8.280 nan 0.000 0.524 87 Q N 0.131 119.927 119.800 -0.007 0.000 2.119 87 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 87 Q C 2.575 178.579 176.000 0.007 0.000 0.972 87 Q CA 1.292 57.066 55.803 -0.049 0.000 0.847 87 Q CB 0.255 28.980 28.738 -0.023 0.000 0.903 87 Q HN 0.285 nan 8.270 nan 0.000 0.433 88 V N 0.042 119.974 119.914 0.029 0.000 2.392 88 V HA -0.252 3.869 4.120 0.000 0.000 0.249 88 V C 1.733 177.855 176.094 0.047 0.000 1.059 88 V CA 1.844 64.154 62.300 0.016 0.000 1.051 88 V CB -0.651 31.159 31.823 -0.022 0.000 0.658 88 V HN 0.533 nan 8.190 nan 0.000 0.455 89 W N 1.437 122.719 121.300 -0.031 0.000 2.358 89 W HA -0.180 4.480 4.660 0.000 0.000 0.303 89 W C 2.385 178.898 176.519 -0.011 0.000 1.208 89 W CA 1.776 59.123 57.345 0.003 0.000 1.274 89 W CB -0.073 29.432 29.460 0.075 0.000 1.138 89 W HN 0.104 nan 8.180 nan 0.000 0.515 90 K N 0.143 120.501 120.400 -0.070 0.000 2.025 90 K HA -0.180 4.140 4.320 0.000 0.000 0.207 90 K C 1.804 178.226 176.600 -0.297 0.000 1.049 90 K CA 1.731 57.839 56.287 -0.298 0.000 0.933 90 K CB -0.540 31.912 32.500 -0.080 0.000 0.714 90 K HN 0.095 nan 8.250 nan 0.000 0.438 91 N N 1.330 119.929 118.700 -0.169 0.000 2.069 91 N HA -0.209 4.531 4.740 0.000 0.000 0.191 91 N C 1.593 177.002 175.510 -0.167 0.000 1.031 91 N CA 1.230 54.202 53.050 -0.129 0.000 0.852 91 N CB -0.215 38.233 38.487 -0.065 0.000 1.018 91 N HN 0.199 nan 8.380 nan 0.000 0.423 92 K N 0.778 121.058 120.400 -0.201 0.000 2.063 92 K HA -0.076 4.244 4.320 0.000 0.000 0.208 92 K C 1.287 177.730 176.600 -0.262 0.000 1.048 92 K CA 1.496 57.663 56.287 -0.200 0.000 0.928 92 K CB -0.039 32.351 32.500 -0.184 0.000 0.713 92 K HN 0.166 nan 8.250 nan 0.000 0.442 93 N N -0.683 117.752 118.700 -0.442 0.000 2.300 93 N HA -0.082 4.658 4.740 0.000 0.000 0.179 93 N C 1.171 176.514 175.510 -0.279 0.000 1.016 93 N CA 1.329 54.119 53.050 -0.434 0.000 0.876 93 N CB 0.402 38.428 38.487 -0.768 0.000 0.979 93 N HN 0.222 nan 8.380 nan 0.000 0.432 94 S N -2.337 113.213 115.700 -0.249 0.000 2.787 94 S HA 0.219 4.690 4.470 0.000 0.000 0.255 94 S C 0.260 174.796 174.600 -0.107 0.000 1.051 94 S CA -0.726 57.382 58.200 -0.154 0.000 1.124 94 S CB 0.236 63.351 63.200 -0.141 0.000 1.104 94 S HN 0.004 nan 8.310 nan 0.000 0.623 95 S N 3.442 119.078 115.700 -0.107 0.000 2.513 95 S HA 0.482 4.952 4.470 0.000 0.000 0.276 95 S C -1.597 172.969 174.600 -0.057 0.000 1.254 95 S CA -1.359 56.798 58.200 -0.070 0.000 1.053 95 S CB 1.069 64.233 63.200 -0.060 0.000 0.958 95 S HN 0.266 nan 8.310 nan 0.000 0.491 96 P HA 0.164 nan 4.420 nan 0.000 0.241 96 P C -0.286 176.999 177.300 -0.025 0.000 1.191 96 P CA 0.579 63.659 63.100 -0.032 0.000 0.771 96 P CB 0.054 31.739 31.700 -0.025 0.000 0.929 97 D N -0.169 120.217 120.400 -0.024 0.000 2.735 97 D HA 0.130 4.770 4.640 0.000 0.000 0.291 97 D C -1.750 174.541 176.300 -0.015 0.000 1.205 97 D CA -1.924 52.066 54.000 -0.015 0.000 0.777 97 D CB 0.645 41.440 40.800 -0.009 0.000 1.234 97 D HN -0.066 nan 8.370 nan 0.000 0.520 98 P HA -0.118 nan 4.420 nan 0.000 0.218 98 P C 1.133 178.433 177.300 -0.000 0.000 1.148 98 P CA 0.728 63.813 63.100 -0.024 0.000 0.822 98 P CB 0.540 32.216 31.700 -0.041 0.000 0.784 99 N N -0.565 118.139 118.700 0.008 0.000 2.120 99 N HA -0.087 4.653 4.740 0.000 0.000 0.188 99 N C 1.775 177.310 175.510 0.042 0.000 1.024 99 N CA 1.571 54.639 53.050 0.029 0.000 0.852 99 N CB -1.149 37.353 38.487 0.025 0.000 1.003 99 N HN 0.162 nan 8.380 nan 0.000 0.424 100 T N 1.005 115.575 114.554 0.025 0.000 2.777 100 T HA 0.005 4.355 4.350 0.000 0.000 0.266 100 T C 1.985 176.703 174.700 0.029 0.000 1.040 100 T CA 1.237 63.351 62.100 0.024 0.000 1.141 100 T CB -0.306 68.570 68.868 0.013 0.000 0.868 100 T HN 0.318 nan 8.240 nan 0.000 0.444 101 A N 2.356 125.188 122.820 0.020 0.000 1.933 101 A HA -0.162 4.158 4.320 0.000 0.000 0.218 101 A C 2.255 179.867 177.584 0.046 0.000 1.175 101 A CA 1.495 53.544 52.037 0.020 0.000 0.628 101 A CB -0.589 18.409 19.000 -0.003 0.000 0.814 101 A HN 0.364 nan 8.150 nan 0.000 0.444 102 N N 0.064 118.804 118.700 0.066 0.000 2.142 102 N HA -0.112 4.628 4.740 0.000 0.000 0.186 102 N C 1.561 177.197 175.510 0.210 0.000 1.023 102 N CA 1.320 54.450 53.050 0.133 0.000 0.852 102 N CB -0.370 38.193 38.487 0.126 0.000 0.998 102 N HN 0.454 nan 8.380 nan 0.000 0.424 103 E N 0.864 121.150 120.200 0.144 0.000 2.153 103 E HA -0.075 4.276 4.350 0.000 0.000 0.194 103 E C 1.747 178.369 176.600 0.036 0.000 0.988 103 E CA 0.690 57.131 56.400 0.068 0.000 0.811 103 E CB -0.159 29.563 29.700 0.036 0.000 0.746 103 E HN 0.348 nan 8.360 nan 0.000 0.466 104 A N 0.819 123.670 122.820 0.051 0.000 1.898 104 A HA -0.070 4.251 4.320 0.000 0.000 0.214 104 A C 2.483 180.104 177.584 0.062 0.000 1.183 104 A CA 1.254 53.316 52.037 0.042 0.000 0.622 104 A CB -0.347 18.673 19.000 0.033 0.000 0.824 104 A HN 0.152 nan 8.150 nan 0.000 0.444 105 S N -0.126 115.624 115.700 0.084 0.000 2.374 105 S HA -0.224 4.246 4.470 0.000 0.000 0.227 105 S C 2.010 176.696 174.600 0.144 0.000 1.037 105 S CA 1.813 60.078 58.200 0.107 0.000 1.024 105 S CB -0.285 62.980 63.200 0.109 0.000 0.861 105 S HN 0.674 nan 8.310 nan 0.000 0.456 106 K N 0.674 121.160 120.400 0.144 0.000 1.991 106 K HA -0.154 4.167 4.320 0.000 0.000 0.212 106 K C 2.152 178.798 176.600 0.076 0.000 1.049 106 K CA 1.880 58.205 56.287 0.063 0.000 0.932 106 K CB -0.523 31.769 32.500 -0.347 0.000 0.717 106 K HN 0.304 nan 8.250 nan 0.000 0.441 107 T N 1.511 116.082 114.554 0.028 0.000 2.684 107 T HA -0.147 4.203 4.350 0.000 0.000 0.267 107 T C 1.282 176.030 174.700 0.080 0.000 1.036 107 T CA 1.829 63.950 62.100 0.036 0.000 1.148 107 T CB -0.425 68.452 68.868 0.015 0.000 0.863 107 T HN 0.344 nan 8.240 nan 0.000 0.436 108 D N 0.927 121.384 120.400 0.094 0.000 2.117 108 D HA 0.034 4.674 4.640 0.000 0.000 0.198 108 D C 2.141 178.547 176.300 0.177 0.000 0.982 108 D CA 0.714 54.779 54.000 0.107 0.000 0.828 108 D CB -0.358 40.495 40.800 0.089 0.000 0.967 108 D HN 0.309 nan 8.370 nan 0.000 0.464 109 L N 0.611 121.986 121.223 0.254 0.000 2.131 109 L HA -0.032 4.308 4.340 0.000 0.000 0.206 109 L C 2.268 179.487 176.870 0.581 0.000 1.087 109 L CA 0.785 55.896 54.840 0.451 0.000 0.767 109 L CB -0.229 42.070 42.059 0.399 0.000 0.917 109 L HN -0.020 nan 8.230 nan 0.000 0.441 110 E N -0.145 120.295 120.200 0.400 0.000 2.110 110 E HA -0.166 4.184 4.350 0.000 0.000 0.193 110 E C 2.314 179.007 176.600 0.154 0.000 0.988 110 E CA 1.373 57.903 56.400 0.217 0.000 0.804 110 E CB 0.021 29.778 29.700 0.095 0.000 0.745 110 E HN 0.352 nan 8.360 nan 0.000 0.458 111 S N 0.936 116.714 115.700 0.130 0.000 2.356 111 S HA -0.185 4.285 4.470 0.000 0.000 0.223 111 S C 1.885 176.526 174.600 0.069 0.000 1.032 111 S CA 1.178 59.423 58.200 0.075 0.000 1.005 111 S CB -0.138 63.093 63.200 0.052 0.000 0.867 111 S HN 0.213 nan 8.310 nan 0.000 0.449 112 K N 0.069 120.531 120.400 0.104 0.000 2.026 112 K HA -0.141 4.179 4.320 0.000 0.000 0.208 112 K C 1.769 178.356 176.600 -0.022 0.000 1.048 112 K CA 1.500 57.793 56.287 0.010 0.000 0.929 112 K CB -0.294 32.216 32.500 0.016 0.000 0.713 112 K HN 0.380 nan 8.250 nan 0.000 0.439 113 Y N 0.538 120.938 120.300 0.167 0.000 2.395 113 Y HA -0.099 4.451 4.550 0.000 0.000 0.293 113 Y C 2.884 178.811 175.900 0.044 0.000 1.123 113 Y CA 1.289 59.492 58.100 0.172 0.000 1.227 113 Y CB -0.093 38.444 38.460 0.128 0.000 1.012 113 Y HN 0.205 nan 8.280 nan 0.000 0.552 114 S N -0.006 115.764 115.700 0.117 0.000 2.345 114 S HA -0.172 4.298 4.470 0.000 0.000 0.220 114 S C 1.708 176.311 174.600 0.004 0.000 1.031 114 S CA 1.867 60.091 58.200 0.040 0.000 0.996 114 S CB -0.319 62.895 63.200 0.024 0.000 0.882 114 S HN 0.372 nan 8.310 nan 0.000 0.445 115 D N 0.489 120.876 120.400 -0.022 0.000 2.123 115 D HA 0.005 4.645 4.640 0.000 0.000 0.200 115 D C 2.033 178.252 176.300 -0.135 0.000 0.976 115 D CA 1.115 55.077 54.000 -0.064 0.000 0.831 115 D CB -0.337 40.427 40.800 -0.060 0.000 0.974 115 D HN 0.362 nan 8.370 nan 0.000 0.469 116 V N -0.718 119.056 119.914 -0.234 0.000 2.825 116 V HA -0.063 4.058 4.120 0.000 0.000 0.246 116 V C 1.054 176.761 176.094 -0.644 0.000 1.068 116 V CA 0.903 62.908 62.300 -0.492 0.000 1.088 116 V CB -0.268 31.135 31.823 -0.699 0.000 0.733 116 V HN 0.187 nan 8.190 nan 0.000 0.468 117 Y N -0.196 120.052 120.300 -0.087 0.000 2.527 117 Y HA 0.506 5.057 4.550 0.000 0.000 0.247 117 Y C 1.808 177.676 175.900 -0.053 0.000 1.138 117 Y CA 0.331 58.393 58.100 -0.064 0.000 1.228 117 Y CB 0.798 39.227 38.460 -0.052 0.000 1.252 117 Y HN 0.248 nan 8.280 nan 0.000 0.531 118 G N 1.021 109.847 108.800 0.045 0.000 2.179 118 G HA2 -0.292 3.669 3.960 0.000 0.000 0.257 118 G HA3 -0.292 3.669 3.960 0.000 0.000 0.257 118 G C -0.246 174.665 174.900 0.019 0.000 1.010 118 G CA -0.085 45.030 45.100 0.026 0.000 0.736 118 G HN 0.103 nan 8.290 nan 0.000 0.513 119 L N 0.527 121.747 121.223 -0.005 0.000 2.436 119 L HA 0.504 4.845 4.340 0.000 0.000 0.265 119 L C 0.572 177.462 176.870 0.033 0.000 1.168 119 L CA -0.857 53.935 54.840 -0.079 0.000 0.815 119 L CB 1.004 42.871 42.059 -0.320 0.000 1.109 119 L HN 0.218 nan 8.230 nan 0.000 0.462 120 D N 0.617 121.112 120.400 0.158 0.000 2.317 120 D HA 0.099 4.739 4.640 0.000 0.000 0.252 120 D C 0.909 177.246 176.300 0.061 0.000 1.174 120 D CA -0.131 53.937 54.000 0.114 0.000 0.866 120 D CB 1.305 42.183 40.800 0.130 0.000 1.127 120 D HN 0.256 nan 8.370 nan 0.000 0.467 121 V N 3.589 123.508 119.914 0.008 0.000 2.594 121 V HA -0.202 3.918 4.120 0.000 0.000 0.253 121 V C 2.336 178.410 176.094 -0.034 0.000 1.069 121 V CA 1.787 64.068 62.300 -0.031 0.000 1.082 121 V CB -0.609 31.201 31.823 -0.022 0.000 0.680 121 V HN 0.636 nan 8.190 nan 0.000 0.469 122 T N 0.239 114.782 114.554 -0.018 0.000 2.708 122 T HA -0.167 4.183 4.350 0.000 0.000 0.266 122 T C 1.943 176.618 174.700 -0.042 0.000 1.037 122 T CA 1.792 63.878 62.100 -0.024 0.000 1.146 122 T CB -0.192 68.665 68.868 -0.019 0.000 0.865 122 T HN 0.339 nan 8.240 nan 0.000 0.435 123 V N 1.511 121.387 119.914 -0.063 0.000 2.379 123 V HA -0.062 4.058 4.120 0.000 0.000 0.245 123 V C 2.498 178.526 176.094 -0.109 0.000 1.044 123 V CA 1.250 63.464 62.300 -0.143 0.000 1.036 123 V CB -0.758 30.863 31.823 -0.336 0.000 0.664 123 V HN 0.434 nan 8.190 nan 0.000 0.453 124 L N -0.107 121.049 121.223 -0.111 0.000 2.042 124 L HA -0.224 4.116 4.340 0.000 0.000 0.210 124 L C 2.399 179.257 176.870 -0.019 0.000 1.076 124 L CA 1.681 56.344 54.840 -0.294 0.000 0.749 124 L CB -0.836 40.885 42.059 -0.564 0.000 0.893 124 L HN 0.326 nan 8.230 nan 0.000 0.432 125 D N 0.172 120.573 120.400 0.002 0.000 2.123 125 D HA -0.162 4.478 4.640 0.000 0.000 0.196 125 D C 2.206 178.587 176.300 0.135 0.000 0.992 125 D CA 1.599 55.640 54.000 0.069 0.000 0.833 125 D CB 0.012 40.821 40.800 0.015 0.000 0.954 125 D HN 0.327 nan 8.370 nan 0.000 0.455 126 A N 0.183 123.042 122.820 0.066 0.000 1.929 126 A HA -0.058 4.262 4.320 0.000 0.000 0.216 126 A C 2.354 179.989 177.584 0.086 0.000 1.176 126 A CA 0.607 52.678 52.037 0.056 0.000 0.628 126 A CB -0.551 18.444 19.000 -0.007 0.000 0.816 126 A HN 0.185 nan 8.150 nan 0.000 0.444 127 I N -1.899 118.739 120.570 0.114 0.000 2.226 127 I HA -0.274 3.896 4.170 0.000 0.000 0.245 127 I C 2.411 178.659 176.117 0.218 0.000 1.100 127 I CA 1.706 63.106 61.300 0.168 0.000 1.374 127 I CB -0.440 37.727 38.000 0.278 0.000 1.057 127 I HN 0.527 nan 8.210 nan 0.000 0.413 128 Y N 2.353 122.780 120.300 0.211 0.000 2.114 128 Y HA -0.352 4.198 4.550 0.000 0.000 0.282 128 Y C 2.415 178.358 175.900 0.072 0.000 1.165 128 Y CA 1.979 60.172 58.100 0.155 0.000 1.148 128 Y CB -0.340 38.229 38.460 0.181 0.000 0.972 128 Y HN 0.217 nan 8.280 nan 0.000 0.504 129 N N 0.161 118.979 118.700 0.196 0.000 2.309 129 N HA -0.125 4.615 4.740 0.000 0.000 0.182 129 N C 1.804 177.302 175.510 -0.019 0.000 1.018 129 N CA 1.182 54.281 53.050 0.082 0.000 0.876 129 N CB -0.486 38.076 38.487 0.125 0.000 0.972 129 N HN 0.549 nan 8.380 nan 0.000 0.434 130 A N 0.356 123.168 122.820 -0.014 0.000 1.930 130 A HA 0.038 4.358 4.320 0.000 0.000 0.215 130 A C 2.437 179.976 177.584 -0.074 0.000 1.176 130 A CA 0.683 52.699 52.037 -0.035 0.000 0.632 130 A CB -0.395 18.594 19.000 -0.017 0.000 0.819 130 A HN 0.077 nan 8.150 nan 0.000 0.445 131 V N 0.707 120.555 119.914 -0.109 0.000 2.379 131 V HA -0.180 3.940 4.120 0.000 0.000 0.245 131 V C 2.421 178.408 176.094 -0.178 0.000 1.044 131 V CA 1.331 63.549 62.300 -0.136 0.000 1.036 131 V CB -0.579 31.156 31.823 -0.146 0.000 0.664 131 V HN 0.473 nan 8.190 nan 0.000 0.453 132 I N 0.562 120.960 120.570 -0.287 0.000 2.118 132 I HA -0.164 4.006 4.170 0.000 0.000 0.241 132 I C 0.296 176.331 176.117 -0.136 0.000 1.070 132 I CA 2.080 63.220 61.300 -0.267 0.000 1.327 132 I CB -2.799 34.971 38.000 -0.384 0.000 1.034 132 I HN 0.349 nan 8.210 nan 0.000 0.405 133 P HA -0.114 nan 4.420 nan 0.000 0.216 133 P C 2.147 179.418 177.300 -0.049 0.000 1.150 133 P CA 1.394 64.457 63.100 -0.061 0.000 0.837 133 P CB -0.004 31.668 31.700 -0.047 0.000 0.786 134 I N -1.533 119.004 120.570 -0.055 0.000 2.142 134 I HA -0.174 3.996 4.170 0.000 0.000 0.240 134 I C 1.554 177.656 176.117 -0.025 0.000 1.078 134 I CA 0.898 62.173 61.300 -0.041 0.000 1.343 134 I CB -0.506 37.464 38.000 -0.050 0.000 1.046 134 I HN -0.132 nan 8.210 nan 0.000 0.405 137 G N 0.000 108.790 108.800 -0.016 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 45.093 45.100 -0.012 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925