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 2hgu_1_H DATA FIRST_RESID 4 DATA SEQUENCE IGRLPIPVPK GVSVEVAPGR VKVKGPKGEL EVPVSPEMRV VVEEGVVRVE DATA SEQUENCE RPSDERRHKS LHGLTRTLIA NAVKGVSEGY SKELLIKGIG YRARLVGRAL DATA SEQUENCE ELTVGFSHPV VVEPPEGITF EVPEPTRVRV SGIDKQKVGQ VAANIRAIRK DATA SEQUENCE PSAYHEKGIY YAGEPVRLKP GKAG 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.143 176.117 0.043 0.000 1.063 4 I CA 0.000 61.319 61.300 0.033 0.000 1.566 4 I CB 0.000 38.012 38.000 0.019 0.000 1.214 5 G N 1.331 110.172 108.800 0.068 0.000 1.875 5 G HA2 0.521 4.481 3.960 -0.000 0.000 0.218 5 G HA3 0.521 4.481 3.960 -0.000 0.000 0.218 5 G C -0.341 174.620 174.900 0.103 0.000 1.648 5 G CA -0.481 44.660 45.100 0.069 0.000 0.941 5 G HN 0.171 nan 8.290 nan 0.000 0.689 6 R N 1.091 121.661 120.500 0.118 0.000 2.606 6 R HA -0.019 4.321 4.340 -0.000 0.000 0.039 6 R C 0.665 176.934 176.300 -0.051 0.000 0.499 6 R CA 1.038 57.219 56.100 0.135 0.000 0.745 6 R CB -1.424 29.082 30.300 0.344 0.000 0.819 6 R HN 1.155 nan 8.270 nan 0.000 0.599 7 L N -3.354 117.822 121.223 -0.077 0.000 3.227 7 L HA 0.688 5.028 4.340 -0.000 0.000 0.287 7 L C -1.790 175.019 176.870 -0.101 0.000 1.161 7 L CA -0.566 54.154 54.840 -0.200 0.000 1.048 7 L CB 0.406 42.373 42.059 -0.154 0.000 1.541 7 L HN -0.151 nan 8.230 nan 0.000 0.590 8 P HA 0.287 nan 4.420 nan 0.000 0.271 8 P C -0.670 176.611 177.300 -0.032 0.000 1.380 8 P CA 0.868 63.951 63.100 -0.030 0.000 0.992 8 P CB 0.654 32.347 31.700 -0.011 0.000 1.230 9 I N 6.155 126.704 120.570 -0.035 0.000 2.548 9 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 9 I C -2.287 173.814 176.117 -0.026 0.000 1.103 9 I CA -2.785 58.497 61.300 -0.031 0.000 1.049 9 I CB 3.384 41.362 38.000 -0.037 0.000 1.232 9 I HN 0.058 nan 8.210 nan 0.000 0.429 10 P HA 0.134 nan 4.420 nan 0.000 0.277 10 P C -0.149 177.139 177.300 -0.021 0.000 1.271 10 P CA -0.265 62.823 63.100 -0.020 0.000 0.795 10 P CB 2.071 33.761 31.700 -0.017 0.000 1.101 11 V N 0.746 120.649 119.914 -0.019 0.000 2.854 11 V HA 0.181 4.301 4.120 -0.000 0.000 0.366 11 V C -2.030 174.053 176.094 -0.018 0.000 1.322 11 V CA -1.589 60.700 62.300 -0.019 0.000 1.243 11 V CB -0.273 31.540 31.823 -0.018 0.000 1.337 11 V HN 0.526 nan 8.190 nan 0.000 0.585 12 P HA -0.095 nan 4.420 nan 0.000 0.277 12 P C -0.305 176.984 177.300 -0.018 0.000 1.237 12 P CA 0.613 63.702 63.100 -0.018 0.000 0.819 12 P CB 0.135 31.823 31.700 -0.020 0.000 0.841 13 K N -1.690 118.701 120.400 -0.016 0.000 7.219 13 K HA -0.164 4.156 4.320 -0.000 0.000 0.683 13 K C 0.432 177.024 176.600 -0.014 0.000 2.548 13 K CA 0.862 57.140 56.287 -0.015 0.000 1.868 13 K CB -2.212 30.277 32.500 -0.018 0.000 1.932 13 K HN 0.609 nan 8.250 nan 0.000 0.297 14 G N 2.763 111.556 108.800 -0.011 0.000 3.058 14 G HA2 0.080 4.040 3.960 -0.000 0.000 0.228 14 G HA3 0.080 4.040 3.960 -0.000 0.000 0.228 14 G C 0.335 175.229 174.900 -0.010 0.000 0.914 14 G CA 0.046 45.140 45.100 -0.010 0.000 1.822 14 G HN 0.794 nan 8.290 nan 0.000 0.567 15 V N 0.806 120.713 119.914 -0.012 0.000 2.599 15 V HA 0.295 4.415 4.120 -0.000 0.000 0.300 15 V C 0.931 177.019 176.094 -0.010 0.000 1.034 15 V CA -0.050 62.243 62.300 -0.012 0.000 1.115 15 V CB 1.357 33.172 31.823 -0.014 0.000 0.934 15 V HN 0.330 nan 8.190 nan 0.000 0.485 16 S N 5.845 121.540 115.700 -0.009 0.000 2.503 16 S HA 0.180 4.650 4.470 -0.000 0.000 0.317 16 S C -0.433 174.162 174.600 -0.008 0.000 1.162 16 S CA -0.044 58.151 58.200 -0.008 0.000 1.124 16 S CB 0.289 63.486 63.200 -0.006 0.000 1.207 16 S HN 1.282 nan 8.310 nan 0.000 0.538 17 V N 6.874 126.783 119.914 -0.009 0.000 2.266 17 V HA 0.693 4.813 4.120 -0.000 0.000 0.271 17 V C -0.675 175.413 176.094 -0.010 0.000 1.032 17 V CA -0.273 62.021 62.300 -0.010 0.000 0.806 17 V CB 0.752 32.567 31.823 -0.013 0.000 1.052 17 V HN 0.907 nan 8.190 nan 0.000 0.449 18 E N 5.587 125.782 120.200 -0.008 0.000 2.433 18 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 18 E C -1.295 175.301 176.600 -0.007 0.000 0.976 18 E CA -0.595 55.801 56.400 -0.008 0.000 0.793 18 E CB 2.020 31.717 29.700 -0.006 0.000 1.311 18 E HN 0.858 nan 8.360 nan 0.000 0.460 19 V N 0.457 120.366 119.914 -0.007 0.000 2.408 19 V HA 0.765 4.885 4.120 -0.000 0.000 0.267 19 V C 0.491 176.582 176.094 -0.004 0.000 1.047 19 V CA 0.360 62.656 62.300 -0.006 0.000 0.937 19 V CB -0.300 31.519 31.823 -0.007 0.000 0.999 19 V HN 0.895 nan 8.190 nan 0.000 0.472 20 A N 6.213 129.030 122.820 -0.004 0.000 3.515 20 A HA 0.769 5.089 4.320 -0.000 0.000 0.195 20 A C -1.758 175.825 177.584 -0.002 0.000 1.726 20 A CA -0.179 51.857 52.037 -0.002 0.000 1.882 20 A CB -0.322 18.677 19.000 -0.002 0.000 1.472 20 A HN 0.792 nan 8.150 nan 0.000 0.476 21 P HA 0.309 nan 4.420 nan 0.000 0.234 21 P C 0.392 177.692 177.300 0.000 0.000 1.799 21 P CA 0.776 63.876 63.100 -0.000 0.000 1.118 21 P CB 0.117 31.817 31.700 0.001 0.000 1.827 22 G N 2.372 111.171 108.800 -0.001 0.000 2.175 22 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 22 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 22 G C 0.325 175.225 174.900 -0.001 0.000 0.979 22 G CA -0.193 44.906 45.100 -0.001 0.000 0.663 22 G HN 0.538 nan 8.290 nan 0.000 0.533 23 R N 0.176 120.676 120.500 -0.001 0.000 2.343 23 R HA 0.512 4.852 4.340 -0.000 0.000 0.320 23 R C 0.286 176.584 176.300 -0.003 0.000 0.956 23 R CA -0.353 55.746 56.100 -0.001 0.000 0.836 23 R CB 1.536 31.836 30.300 0.000 0.000 1.151 23 R HN 0.616 nan 8.270 nan 0.000 0.450 24 V N 1.319 121.231 119.914 -0.004 0.000 2.368 24 V HA 0.363 4.483 4.120 -0.000 0.000 0.266 24 V C 0.315 176.407 176.094 -0.005 0.000 1.045 24 V CA -1.014 61.282 62.300 -0.006 0.000 0.899 24 V CB 0.763 32.579 31.823 -0.010 0.000 1.006 24 V HN 0.531 nan 8.190 nan 0.000 0.470 25 K N 4.774 125.172 120.400 -0.004 0.000 2.316 25 K HA 0.492 4.812 4.320 -0.000 0.000 0.289 25 K C -0.871 175.726 176.600 -0.004 0.000 1.070 25 K CA -0.190 56.096 56.287 -0.003 0.000 0.928 25 K CB 1.153 33.651 32.500 -0.003 0.000 1.039 25 K HN 0.623 nan 8.250 nan 0.000 0.480 26 V N 6.343 126.255 119.914 -0.003 0.000 2.289 26 V HA 0.244 4.364 4.120 -0.000 0.000 0.272 26 V C -0.762 175.330 176.094 -0.003 0.000 1.026 26 V CA -0.797 61.500 62.300 -0.005 0.000 0.807 26 V CB 0.610 32.430 31.823 -0.005 0.000 1.044 26 V HN 0.762 nan 8.190 nan 0.000 0.443 27 K N 2.872 123.270 120.400 -0.004 0.000 2.240 27 K HA 0.730 5.050 4.320 -0.000 0.000 0.271 27 K C 0.779 177.376 176.600 -0.006 0.000 1.018 27 K CA -0.367 55.918 56.287 -0.004 0.000 0.874 27 K CB 2.498 34.996 32.500 -0.003 0.000 1.098 27 K HN 0.600 nan 8.250 nan 0.000 0.458 28 G N 3.030 111.826 108.800 -0.006 0.000 2.482 28 G HA2 0.101 4.061 3.960 -0.000 0.000 0.184 28 G HA3 0.101 4.061 3.960 -0.000 0.000 0.184 28 G C -1.931 172.964 174.900 -0.008 0.000 1.331 28 G CA -0.037 45.057 45.100 -0.009 0.000 0.668 28 G HN 0.505 nan 8.290 nan 0.000 0.631 29 P HA 0.237 nan 4.420 nan 0.000 0.239 29 P C -0.090 177.210 177.300 -0.001 0.000 1.880 29 P CA -0.045 63.052 63.100 -0.004 0.000 1.088 29 P CB 0.973 32.671 31.700 -0.005 0.000 1.721 30 K N -0.309 120.090 120.400 -0.001 0.000 3.604 30 K HA -0.101 4.219 4.320 -0.000 0.000 0.271 30 K C 0.046 176.647 176.600 0.002 0.000 1.180 30 K CA 1.485 57.771 56.287 -0.000 0.000 1.017 30 K CB -2.373 30.126 32.500 -0.001 0.000 1.292 30 K HN 0.395 nan 8.250 nan 0.000 0.501 31 G N 3.296 112.099 108.800 0.005 0.000 2.444 31 G HA2 0.281 4.241 3.960 -0.000 0.000 0.303 31 G HA3 0.281 4.241 3.960 -0.000 0.000 0.303 31 G C 0.452 175.356 174.900 0.007 0.000 1.032 31 G CA 0.107 45.212 45.100 0.009 0.000 1.137 31 G HN 0.408 nan 8.290 nan 0.000 0.430 32 E N 4.396 124.599 120.200 0.006 0.000 2.422 32 E HA 0.023 4.373 4.350 -0.000 0.000 0.267 32 E C 0.487 177.091 176.600 0.006 0.000 1.466 32 E CA -0.671 55.731 56.400 0.004 0.000 1.767 32 E CB 0.110 29.812 29.700 0.002 0.000 1.471 32 E HN 0.476 nan 8.360 nan 0.000 0.446 33 L N 1.590 122.818 121.223 0.009 0.000 2.605 33 L HA -0.101 4.239 4.340 -0.000 0.000 0.296 33 L C -0.044 176.831 176.870 0.007 0.000 1.255 33 L CA 0.750 55.597 54.840 0.012 0.000 0.879 33 L CB 0.468 42.536 42.059 0.015 0.000 1.124 33 L HN 0.170 nan 8.230 nan 0.000 0.507 34 E N 4.854 125.059 120.200 0.008 0.000 2.073 34 E HA 0.255 4.605 4.350 -0.000 0.000 0.269 34 E C -0.908 175.696 176.600 0.006 0.000 0.917 34 E CA -0.387 56.017 56.400 0.006 0.000 0.757 34 E CB 1.479 31.182 29.700 0.006 0.000 1.111 34 E HN 0.415 nan 8.360 nan 0.000 0.410 35 V N 2.161 122.077 119.914 0.002 0.000 2.318 35 V HA 0.387 4.507 4.120 -0.000 0.000 0.271 35 V C -2.031 174.063 176.094 -0.001 0.000 1.030 35 V CA -2.315 59.986 62.300 0.001 0.000 0.844 35 V CB 0.680 32.501 31.823 -0.003 0.000 1.015 35 V HN 0.352 nan 8.190 nan 0.000 0.460 36 P HA 0.098 nan 4.420 nan 0.000 0.270 36 P C -0.310 176.989 177.300 -0.002 0.000 1.221 36 P CA 0.331 63.432 63.100 0.002 0.000 0.788 36 P CB 1.385 33.088 31.700 0.005 0.000 0.904 37 V N -1.139 118.774 119.914 -0.001 0.000 2.482 37 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 37 V C -0.281 175.813 176.094 -0.002 0.000 1.026 37 V CA -0.627 61.670 62.300 -0.004 0.000 0.856 37 V CB 1.288 33.107 31.823 -0.007 0.000 1.001 37 V HN 0.622 nan 8.190 nan 0.000 0.424 38 S N 6.173 121.871 115.700 -0.002 0.000 2.632 38 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 38 S C -0.786 173.809 174.600 -0.008 0.000 1.260 38 S CA -0.867 57.334 58.200 0.001 0.000 1.010 38 S CB 1.475 64.680 63.200 0.008 0.000 0.965 38 S HN 0.848 nan 8.310 nan 0.000 0.534 39 P HA -0.208 nan 4.420 nan 0.000 0.215 39 P C 0.997 178.282 177.300 -0.026 0.000 1.163 39 P CA 1.620 64.716 63.100 -0.006 0.000 0.894 39 P CB -0.052 31.653 31.700 0.009 0.000 0.791 40 E N -0.384 119.782 120.200 -0.057 0.000 2.400 40 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 40 E C 1.913 178.437 176.600 -0.126 0.000 1.012 40 E CA 0.221 56.555 56.400 -0.110 0.000 0.875 40 E CB -0.822 28.753 29.700 -0.209 0.000 0.859 40 E HN 0.245 nan 8.360 nan 0.000 0.498 41 M N 0.947 120.485 119.600 -0.102 0.000 4.564 41 M HA -0.153 4.327 4.480 -0.000 0.000 0.319 41 M C 0.249 176.530 176.300 -0.032 0.000 1.030 41 M CA 1.518 56.784 55.300 -0.057 0.000 1.053 41 M CB -0.671 31.912 32.600 -0.029 0.000 1.126 41 M HN -0.090 nan 8.290 nan 0.000 0.744 42 R N -1.161 119.324 120.500 -0.026 0.000 1.008 42 R HA -0.057 4.283 4.340 -0.000 0.000 0.429 42 R C -1.344 174.944 176.300 -0.020 0.000 1.364 42 R CA 0.090 56.178 56.100 -0.020 0.000 1.225 42 R CB -1.449 28.840 30.300 -0.018 0.000 3.501 42 R HN 0.431 nan 8.270 nan 0.000 0.510 43 V N 1.030 120.931 119.914 -0.023 0.000 3.165 43 V HA 0.740 4.860 4.120 -0.000 0.000 0.309 43 V C -0.612 175.470 176.094 -0.020 0.000 1.267 43 V CA -0.596 61.687 62.300 -0.028 0.000 1.067 43 V CB 2.638 34.436 31.823 -0.043 0.000 1.082 43 V HN 0.600 nan 8.190 nan 0.000 0.451 44 V N 1.071 120.973 119.914 -0.020 0.000 2.628 44 V HA 0.692 4.812 4.120 -0.000 0.000 0.306 44 V C -0.856 175.228 176.094 -0.017 0.000 1.045 44 V CA -0.256 62.035 62.300 -0.015 0.000 0.905 44 V CB 2.132 33.949 31.823 -0.011 0.000 0.997 44 V HN 0.592 nan 8.190 nan 0.000 0.436 45 V N 5.640 125.546 119.914 -0.013 0.000 2.205 45 V HA 0.497 4.617 4.120 -0.000 0.000 0.263 45 V C -0.302 175.786 176.094 -0.010 0.000 1.138 45 V CA -0.296 61.997 62.300 -0.013 0.000 1.059 45 V CB 0.372 32.188 31.823 -0.012 0.000 1.232 45 V HN 0.931 nan 8.190 nan 0.000 0.469 46 E N 2.232 122.426 120.200 -0.010 0.000 2.165 46 E HA 0.501 4.851 4.350 -0.000 0.000 0.266 46 E C 0.682 177.277 176.600 -0.008 0.000 0.889 46 E CA -0.244 56.151 56.400 -0.008 0.000 0.756 46 E CB 1.045 30.741 29.700 -0.007 0.000 1.131 46 E HN 0.489 nan 8.360 nan 0.000 0.411 47 E N 1.913 122.108 120.200 -0.007 0.000 4.340 47 E HA -0.344 4.006 4.350 -0.000 0.000 0.194 47 E C 0.820 177.415 176.600 -0.008 0.000 1.304 47 E CA 2.156 58.551 56.400 -0.007 0.000 2.260 47 E CB -1.147 28.550 29.700 -0.006 0.000 1.882 47 E HN 0.666 nan 8.360 nan 0.000 0.326 48 G N 0.192 108.986 108.800 -0.009 0.000 3.531 48 G HA2 0.375 4.335 3.960 -0.000 0.000 0.212 48 G HA3 0.375 4.335 3.960 -0.000 0.000 0.212 48 G C 0.021 174.913 174.900 -0.012 0.000 1.146 48 G CA 0.462 45.556 45.100 -0.011 0.000 0.916 48 G HN 0.386 nan 8.290 nan 0.000 0.637 49 V N -0.110 119.796 119.914 -0.012 0.000 2.555 49 V HA 0.849 4.969 4.120 -0.000 0.000 0.302 49 V C -0.471 175.613 176.094 -0.017 0.000 1.038 49 V CA -1.303 60.989 62.300 -0.015 0.000 0.887 49 V CB 1.509 33.324 31.823 -0.013 0.000 0.991 49 V HN 0.121 nan 8.190 nan 0.000 0.434 50 V N 2.864 122.765 119.914 -0.022 0.000 2.448 50 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 50 V C -0.144 175.929 176.094 -0.035 0.000 1.025 50 V CA -0.657 61.627 62.300 -0.026 0.000 0.859 50 V CB 1.310 33.116 31.823 -0.027 0.000 0.988 50 V HN 1.027 nan 8.190 nan 0.000 0.431 51 R N 3.091 123.568 120.500 -0.038 0.000 2.561 51 R HA 0.686 5.026 4.340 -0.000 0.000 0.297 51 R C -1.005 175.251 176.300 -0.073 0.000 0.969 51 R CA -0.632 55.437 56.100 -0.051 0.000 0.879 51 R CB 1.905 32.188 30.300 -0.028 0.000 1.178 51 R HN 0.860 nan 8.270 nan 0.000 0.445 52 V N 3.665 123.496 119.914 -0.139 0.000 2.461 52 V HA 0.525 4.645 4.120 -0.000 0.000 0.275 52 V C -0.334 175.658 176.094 -0.170 0.000 1.047 52 V CA -0.130 62.033 62.300 -0.228 0.000 0.955 52 V CB 0.924 32.488 31.823 -0.432 0.000 0.988 52 V HN 0.929 nan 8.190 nan 0.000 0.471 53 E N 6.656 126.862 120.200 0.010 0.000 2.235 53 E HA 0.661 5.011 4.350 -0.000 0.000 0.265 53 E C -0.941 175.829 176.600 0.283 0.000 0.940 53 E CA -1.262 55.258 56.400 0.200 0.000 0.819 53 E CB 1.988 31.733 29.700 0.076 0.000 1.206 53 E HN 0.867 nan 8.360 nan 0.000 0.409 54 R N 1.324 121.931 120.500 0.178 0.000 2.451 54 R HA 0.370 4.710 4.340 -0.000 0.000 0.307 54 R C -2.336 173.933 176.300 -0.051 0.000 0.965 54 R CA -1.854 54.231 56.100 -0.025 0.000 0.865 54 R CB 1.399 31.505 30.300 -0.325 0.000 1.174 54 R HN 0.397 nan 8.270 nan 0.000 0.455 55 P HA 0.053 nan 4.420 nan 0.000 0.258 55 P C -0.349 176.998 177.300 0.079 0.000 1.403 55 P CA 0.312 63.390 63.100 -0.038 0.000 0.826 55 P CB 0.477 32.125 31.700 -0.087 0.000 1.414 56 S N 0.647 116.415 115.700 0.112 0.000 3.083 56 S HA 0.271 4.741 4.470 -0.000 0.000 0.290 56 S C -1.691 172.953 174.600 0.075 0.000 1.249 56 S CA 0.209 58.502 58.200 0.154 0.000 1.445 56 S CB -0.081 63.300 63.200 0.301 0.000 1.384 56 S HN 0.176 nan 8.310 nan 0.000 0.391 57 D N 0.392 120.824 120.400 0.054 0.000 3.941 57 D HA 0.156 4.796 4.640 -0.000 0.000 0.254 57 D C -0.082 176.206 176.300 -0.021 0.000 1.536 57 D CA -0.114 53.884 54.000 -0.004 0.000 0.788 57 D CB -0.510 40.263 40.800 -0.045 0.000 1.432 57 D HN 0.532 nan 8.370 nan 0.000 0.733 58 E N 1.273 121.445 120.200 -0.046 0.000 2.849 58 E HA 0.213 4.563 4.350 -0.000 0.000 0.257 58 E C 1.511 178.083 176.600 -0.047 0.000 1.306 58 E CA -0.503 55.855 56.400 -0.071 0.000 1.058 58 E CB 0.810 30.432 29.700 -0.131 0.000 1.249 58 E HN 0.232 nan 8.360 nan 0.000 0.638 59 R N 0.350 120.822 120.500 -0.046 0.000 2.097 59 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 59 R C 2.506 178.806 176.300 -0.000 0.000 1.135 59 R CA 1.566 57.654 56.100 -0.020 0.000 0.934 59 R CB -0.751 29.536 30.300 -0.021 0.000 0.846 59 R HN 0.497 nan 8.270 nan 0.000 0.431 60 R N 0.659 121.145 120.500 -0.022 0.000 2.080 60 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 60 R C 2.166 178.561 176.300 0.158 0.000 1.137 60 R CA 2.211 58.332 56.100 0.035 0.000 0.943 60 R CB -0.480 29.819 30.300 -0.001 0.000 0.846 60 R HN 0.586 nan 8.270 nan 0.000 0.431 61 H N 0.304 119.373 119.070 -0.001 0.000 2.326 61 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 61 H C 2.333 177.658 175.328 -0.004 0.000 1.081 61 H CA 1.592 57.639 56.048 -0.001 0.000 1.334 61 H CB 0.082 29.829 29.762 -0.023 0.000 1.385 61 H HN 0.344 nan 8.280 nan 0.000 0.504 62 K N 0.485 120.947 120.400 0.103 0.000 2.026 62 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 62 K C 2.422 179.078 176.600 0.093 0.000 1.048 62 K CA 1.595 57.905 56.287 0.037 0.000 0.929 62 K CB -0.437 32.065 32.500 0.002 0.000 0.713 62 K HN -0.012 nan 8.250 nan 0.000 0.439 63 S N 1.370 117.117 115.700 0.078 0.000 2.351 63 S HA -0.103 4.367 4.470 -0.000 0.000 0.220 63 S C 2.037 176.694 174.600 0.095 0.000 1.035 63 S CA 1.185 59.428 58.200 0.072 0.000 1.031 63 S CB -0.444 62.787 63.200 0.052 0.000 0.928 63 S HN 0.364 nan 8.310 nan 0.000 0.433 64 L N 0.443 121.730 121.223 0.106 0.000 2.034 64 L HA -0.273 4.067 4.340 -0.000 0.000 0.217 64 L C 2.423 179.362 176.870 0.114 0.000 1.077 64 L CA 2.200 57.100 54.840 0.100 0.000 0.769 64 L CB -0.641 41.483 42.059 0.109 0.000 0.890 64 L HN 0.477 nan 8.230 nan 0.000 0.435 65 H N -0.569 118.512 119.070 0.017 0.000 2.251 65 H HA -0.173 4.383 4.556 -0.000 0.000 0.294 65 H C 2.056 177.388 175.328 0.007 0.000 1.078 65 H CA 1.986 58.038 56.048 0.006 0.000 1.246 65 H CB -0.702 29.068 29.762 0.013 0.000 1.358 65 H HN 0.323 nan 8.280 nan 0.000 0.488 66 G N 1.033 109.926 108.800 0.154 0.000 2.505 66 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 66 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 66 G C 1.543 176.457 174.900 0.025 0.000 1.145 66 G CA 1.092 46.232 45.100 0.066 0.000 0.761 66 G HN 0.218 nan 8.290 nan 0.000 0.571 67 L N 0.908 122.152 121.223 0.035 0.000 1.910 67 L HA -0.088 4.252 4.340 -0.000 0.000 0.221 67 L C 3.198 180.066 176.870 -0.003 0.000 1.084 67 L CA 2.395 57.246 54.840 0.018 0.000 0.779 67 L CB -1.806 40.268 42.059 0.026 0.000 0.888 67 L HN 0.268 nan 8.230 nan 0.000 0.432 68 T N 0.432 114.981 114.554 -0.009 0.000 2.714 68 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 68 T C 1.770 176.441 174.700 -0.049 0.000 1.036 68 T CA 1.937 64.022 62.100 -0.026 0.000 1.148 68 T CB -0.474 68.376 68.868 -0.031 0.000 0.856 68 T HN 0.411 nan 8.240 nan 0.000 0.462 69 R N 1.963 122.416 120.500 -0.080 0.000 2.088 69 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 69 R C 2.619 178.888 176.300 -0.050 0.000 1.136 69 R CA 2.194 58.237 56.100 -0.096 0.000 0.926 69 R CB -1.582 28.630 30.300 -0.147 0.000 0.837 69 R HN 0.500 nan 8.270 nan 0.000 0.429 70 T N -0.227 114.309 114.554 -0.030 0.000 2.746 70 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 70 T C 2.056 176.754 174.700 -0.004 0.000 1.039 70 T CA 1.245 63.337 62.100 -0.012 0.000 1.142 70 T CB -0.470 68.398 68.868 -0.000 0.000 0.866 70 T HN 0.355 nan 8.240 nan 0.000 0.444 71 L N 0.488 121.710 121.223 -0.002 0.000 2.027 71 L HA 0.105 4.445 4.340 -0.000 0.000 0.206 71 L C 2.574 179.444 176.870 0.000 0.000 1.074 71 L CA 1.457 56.300 54.840 0.005 0.000 0.745 71 L CB -0.401 41.662 42.059 0.006 0.000 0.898 71 L HN 0.245 nan 8.230 nan 0.000 0.433 72 I N 0.190 120.754 120.570 -0.011 0.000 2.226 72 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 72 I C 2.830 178.938 176.117 -0.014 0.000 1.100 72 I CA 0.974 62.266 61.300 -0.014 0.000 1.374 72 I CB -0.877 37.109 38.000 -0.023 0.000 1.057 72 I HN 0.404 nan 8.210 nan 0.000 0.413 73 A N 1.977 124.786 122.820 -0.018 0.000 1.903 73 A HA -0.364 3.956 4.320 -0.000 0.000 0.219 73 A C 2.033 179.610 177.584 -0.012 0.000 1.191 73 A CA 2.807 54.834 52.037 -0.018 0.000 0.638 73 A CB -1.337 17.652 19.000 -0.017 0.000 0.823 73 A HN 0.642 nan 8.150 nan 0.000 0.451 74 N N 0.197 118.897 118.700 0.001 0.000 2.036 74 N HA -0.147 4.593 4.740 -0.000 0.000 0.195 74 N C 1.748 177.264 175.510 0.009 0.000 1.037 74 N CA 2.897 55.957 53.050 0.016 0.000 0.855 74 N CB -0.530 37.978 38.487 0.035 0.000 1.033 74 N HN 0.432 nan 8.380 nan 0.000 0.423 75 A N 0.573 123.397 122.820 0.007 0.000 1.915 75 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 75 A C 2.527 180.107 177.584 -0.007 0.000 1.198 75 A CA 2.625 54.664 52.037 0.004 0.000 0.647 75 A CB -1.642 17.358 19.000 -0.001 0.000 0.825 75 A HN 0.520 nan 8.150 nan 0.000 0.456 76 V N -0.921 118.984 119.914 -0.015 0.000 2.222 76 V HA -0.250 3.870 4.120 -0.000 0.000 0.240 76 V C 2.047 178.119 176.094 -0.037 0.000 1.040 76 V CA 2.526 64.812 62.300 -0.024 0.000 0.988 76 V CB -0.997 30.811 31.823 -0.026 0.000 0.633 76 V HN 0.496 nan 8.190 nan 0.000 0.452 77 K N 0.547 120.917 120.400 -0.049 0.000 2.144 77 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 77 K C 2.128 178.662 176.600 -0.110 0.000 1.047 77 K CA 1.875 58.112 56.287 -0.083 0.000 0.927 77 K CB -1.164 31.276 32.500 -0.099 0.000 0.716 77 K HN 0.769 nan 8.250 nan 0.000 0.454 78 G N 1.186 109.938 108.800 -0.080 0.000 2.552 78 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 78 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 78 G C 1.566 176.441 174.900 -0.042 0.000 1.240 78 G CA 1.885 46.950 45.100 -0.059 0.000 0.796 78 G HN 0.228 nan 8.290 nan 0.000 0.568 79 V N -0.255 119.646 119.914 -0.022 0.000 2.439 79 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 79 V C 2.696 178.773 176.094 -0.028 0.000 1.074 79 V CA 2.543 64.832 62.300 -0.017 0.000 1.076 79 V CB -1.302 30.513 31.823 -0.013 0.000 0.664 79 V HN 0.311 nan 8.190 nan 0.000 0.461 80 S N 0.871 116.545 115.700 -0.043 0.000 2.444 80 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 80 S C 1.704 176.274 174.600 -0.050 0.000 1.042 80 S CA 2.168 60.339 58.200 -0.049 0.000 1.132 80 S CB -0.412 62.748 63.200 -0.066 0.000 1.099 80 S HN 0.768 nan 8.310 nan 0.000 0.417 81 E N 0.533 120.687 120.200 -0.076 0.000 2.025 81 E HA 0.503 4.853 4.350 -0.000 0.000 0.198 81 E C 0.850 177.431 176.600 -0.032 0.000 0.955 81 E CA 0.817 57.178 56.400 -0.065 0.000 0.862 81 E CB -0.397 29.238 29.700 -0.108 0.000 0.837 81 E HN 0.575 nan 8.360 nan 0.000 0.488 82 G N -0.934 107.851 108.800 -0.025 0.000 2.341 82 G HA2 0.129 4.089 3.960 -0.000 0.000 0.300 82 G HA3 0.129 4.089 3.960 -0.000 0.000 0.300 82 G C -1.895 173.077 174.900 0.119 0.000 1.706 82 G CA -0.884 44.239 45.100 0.038 0.000 0.916 82 G HN 0.183 nan 8.290 nan 0.000 0.716 83 Y N 2.043 122.346 120.300 0.006 0.000 2.353 83 Y HA 0.585 5.135 4.550 -0.000 0.000 0.340 83 Y C 0.473 176.383 175.900 0.017 0.000 0.972 83 Y CA -0.663 57.444 58.100 0.011 0.000 1.157 83 Y CB 1.538 40.005 38.460 0.011 0.000 1.157 83 Y HN 0.577 nan 8.280 nan 0.000 0.495 84 S N 6.324 122.303 115.700 0.465 0.000 2.437 84 S HA 0.290 4.760 4.470 -0.000 0.000 0.305 84 S C -0.864 173.706 174.600 -0.050 0.000 1.109 84 S CA -0.871 57.406 58.200 0.128 0.000 1.099 84 S CB 0.718 64.010 63.200 0.153 0.000 1.004 84 S HN 0.723 nan 8.310 nan 0.000 0.475 85 K N 3.413 123.736 120.400 -0.128 0.000 2.262 85 K HA 0.198 4.518 4.320 -0.000 0.000 0.282 85 K C -0.312 176.271 176.600 -0.028 0.000 1.066 85 K CA -0.444 55.756 56.287 -0.145 0.000 0.901 85 K CB 0.498 32.906 32.500 -0.154 0.000 1.089 85 K HN 0.516 nan 8.250 nan 0.000 0.476 86 E N 4.692 124.891 120.200 -0.003 0.000 2.104 86 E HA 0.079 4.429 4.350 -0.000 0.000 0.278 86 E C -1.191 175.422 176.600 0.021 0.000 1.127 86 E CA 0.012 56.429 56.400 0.028 0.000 0.897 86 E CB 0.376 30.107 29.700 0.051 0.000 1.043 86 E HN 0.526 nan 8.360 nan 0.000 0.410 87 L N 4.201 125.430 121.223 0.010 0.000 2.388 87 L HA 0.518 4.858 4.340 -0.000 0.000 0.264 87 L C -1.439 175.405 176.870 -0.043 0.000 0.998 87 L CA -0.901 53.931 54.840 -0.013 0.000 0.817 87 L CB 1.823 43.872 42.059 -0.016 0.000 1.338 87 L HN 0.427 nan 8.230 nan 0.000 0.414 88 L N 5.253 126.426 121.223 -0.085 0.000 2.324 88 L HA 0.501 4.841 4.340 -0.000 0.000 0.274 88 L C -0.576 176.188 176.870 -0.177 0.000 1.012 88 L CA -0.560 54.215 54.840 -0.109 0.000 0.859 88 L CB 1.205 43.204 42.059 -0.100 0.000 1.224 88 L HN 0.697 nan 8.230 nan 0.000 0.429 89 I N 5.882 126.320 120.570 -0.221 0.000 2.696 89 I HA 0.372 4.542 4.170 -0.000 0.000 0.284 89 I C -0.657 175.113 176.117 -0.578 0.000 1.129 89 I CA 0.216 61.250 61.300 -0.444 0.000 1.410 89 I CB 0.511 38.080 38.000 -0.718 0.000 1.399 89 I HN 0.659 nan 8.210 nan 0.000 0.579 90 K N 5.710 125.723 120.400 -0.645 0.000 2.707 90 K HA 0.556 4.876 4.320 -0.000 0.000 0.283 90 K C -1.436 175.033 176.600 -0.217 0.000 1.105 90 K CA -0.456 55.597 56.287 -0.390 0.000 1.018 90 K CB 0.673 33.013 32.500 -0.267 0.000 1.315 90 K HN 0.835 nan 8.250 nan 0.000 0.495 91 G N 3.555 112.501 108.800 0.243 0.000 2.733 91 G HA2 0.398 4.358 3.960 -0.000 0.000 0.289 91 G HA3 0.398 4.358 3.960 -0.000 0.000 0.289 91 G C 0.649 175.681 174.900 0.220 0.000 1.473 91 G CA -0.916 44.308 45.100 0.206 0.000 1.123 91 G HN 0.445 nan 8.290 nan 0.000 0.544 92 I N 1.312 121.920 120.570 0.064 0.000 2.181 92 I HA -0.216 3.954 4.170 -0.000 0.000 0.247 92 I C 2.014 178.120 176.117 -0.017 0.000 1.081 92 I CA 1.863 63.165 61.300 0.003 0.000 1.340 92 I CB 0.163 38.155 38.000 -0.012 0.000 1.036 92 I HN 0.518 nan 8.210 nan 0.000 0.417 93 G N -0.129 108.690 108.800 0.031 0.000 3.444 93 G HA2 0.394 4.354 3.960 -0.000 0.000 0.315 93 G HA3 0.394 4.354 3.960 -0.000 0.000 0.315 93 G C -0.917 174.029 174.900 0.076 0.000 1.079 93 G CA -0.065 45.035 45.100 -0.001 0.000 1.500 93 G HN 0.364 nan 8.290 nan 0.000 0.518 94 Y N 0.694 120.952 120.300 -0.070 0.000 2.527 94 Y HA 0.676 5.226 4.550 -0.000 0.000 0.328 94 Y C -1.711 174.156 175.900 -0.056 0.000 1.216 94 Y CA -1.411 56.657 58.100 -0.052 0.000 1.152 94 Y CB 1.041 39.481 38.460 -0.033 0.000 1.342 94 Y HN 0.293 nan 8.280 nan 0.000 0.465 95 R N 2.862 122.955 120.500 -0.680 0.000 2.799 95 R HA 0.984 5.324 4.340 -0.000 0.000 0.270 95 R C -1.654 174.600 176.300 -0.077 0.000 1.010 95 R CA -0.571 55.134 56.100 -0.657 0.000 0.916 95 R CB 2.229 32.356 30.300 -0.289 0.000 1.228 95 R HN 1.091 nan 8.270 nan 0.000 0.469 96 A N 1.040 123.858 122.820 -0.003 0.000 2.512 96 A HA 0.735 5.055 4.320 -0.000 0.000 0.294 96 A C -1.538 176.074 177.584 0.046 0.000 1.054 96 A CA -0.600 51.507 52.037 0.118 0.000 0.756 96 A CB 1.479 20.645 19.000 0.277 0.000 1.293 96 A HN 0.550 nan 8.150 nan 0.000 0.395 97 R N 3.527 124.043 120.500 0.027 0.000 2.536 97 R HA 0.398 4.738 4.340 -0.000 0.000 0.269 97 R C -0.500 175.834 176.300 0.057 0.000 1.113 97 R CA -0.780 55.341 56.100 0.035 0.000 0.948 97 R CB 1.234 31.544 30.300 0.017 0.000 1.237 97 R HN 0.781 nan 8.270 nan 0.000 0.441 98 L N 3.135 124.422 121.223 0.106 0.000 1.933 98 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 98 L C 0.411 177.384 176.870 0.170 0.000 1.078 98 L CA 2.257 57.220 54.840 0.205 0.000 0.773 98 L CB -0.076 42.114 42.059 0.219 0.000 0.890 98 L HN 0.680 nan 8.230 nan 0.000 0.434 99 V N -0.166 119.810 119.914 0.105 0.000 6.086 99 V HA -0.205 3.915 4.120 -0.000 0.000 0.331 99 V C 0.660 176.800 176.094 0.077 0.000 0.467 99 V CA 0.738 63.081 62.300 0.073 0.000 0.678 99 V CB -2.995 28.863 31.823 0.059 0.000 0.318 99 V HN 0.995 nan 8.190 nan 0.000 1.180 100 G N -0.144 108.697 108.800 0.068 0.000 2.833 100 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 100 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 100 G C -0.032 174.879 174.900 0.018 0.000 1.412 100 G CA 0.210 45.331 45.100 0.035 0.000 0.986 100 G HN 0.743 nan 8.290 nan 0.000 0.556 101 R N 2.066 122.584 120.500 0.030 0.000 3.194 101 R HA 0.741 5.081 4.340 -0.000 0.000 0.306 101 R C 0.126 176.533 176.300 0.178 0.000 1.347 101 R CA 0.642 56.743 56.100 0.002 0.000 1.540 101 R CB 0.003 30.289 30.300 -0.024 0.000 1.352 101 R HN 1.497 nan 8.270 nan 0.000 0.621 102 A N 0.768 123.829 122.820 0.402 0.000 2.589 102 A HA 0.481 4.801 4.320 -0.000 0.000 0.296 102 A C -1.475 176.281 177.584 0.286 0.000 1.062 102 A CA -0.700 51.570 52.037 0.389 0.000 0.686 102 A CB 1.272 20.372 19.000 0.166 0.000 1.282 102 A HN 0.282 nan 8.150 nan 0.000 0.404 103 L N 1.799 123.016 121.223 -0.011 0.000 2.319 103 L HA 0.336 4.676 4.340 -0.000 0.000 0.280 103 L C 1.340 178.153 176.870 -0.096 0.000 1.099 103 L CA 0.369 55.031 54.840 -0.297 0.000 0.828 103 L CB 0.718 42.627 42.059 -0.250 0.000 1.150 103 L HN 0.915 nan 8.230 nan 0.000 0.442 104 E N 3.722 123.873 120.200 -0.082 0.000 2.332 104 E HA 0.294 4.644 4.350 -0.000 0.000 0.257 104 E C -0.184 176.415 176.600 -0.002 0.000 0.786 104 E CA 0.123 56.515 56.400 -0.014 0.000 1.380 104 E CB 0.049 29.750 29.700 0.002 0.000 1.300 104 E HN 0.484 nan 8.360 nan 0.000 0.536 105 L N -0.277 120.963 121.223 0.028 0.000 0.626 105 L HA -0.182 4.158 4.340 -0.000 0.000 0.357 105 L C -0.710 176.210 176.870 0.083 0.000 1.004 105 L CA 0.330 55.215 54.840 0.075 0.000 1.223 105 L CB -1.392 40.686 42.059 0.032 0.000 0.120 105 L HN 0.364 nan 8.230 nan 0.000 0.114 106 T N 1.478 116.097 114.554 0.109 0.000 4.252 106 T HA 0.389 4.739 4.350 -0.000 0.000 0.395 106 T C -0.081 174.662 174.700 0.071 0.000 1.131 106 T CA 0.239 62.385 62.100 0.077 0.000 1.087 106 T CB 1.902 70.806 68.868 0.061 0.000 1.218 106 T HN 0.911 nan 8.240 nan 0.000 0.470 107 V N 1.805 121.778 119.914 0.097 0.000 3.432 107 V HA 0.659 4.779 4.120 -0.000 0.000 0.290 107 V C 0.482 176.668 176.094 0.154 0.000 1.591 107 V CA 0.984 63.356 62.300 0.121 0.000 1.069 107 V CB 0.602 32.531 31.823 0.177 0.000 0.892 107 V HN 0.943 nan 8.190 nan 0.000 0.436 108 G N 0.571 109.473 108.800 0.171 0.000 4.729 108 G HA2 0.451 4.411 3.960 -0.000 0.000 0.258 108 G HA3 0.451 4.411 3.960 -0.000 0.000 0.258 108 G C -0.148 174.966 174.900 0.356 0.000 1.188 108 G CA -0.484 44.790 45.100 0.290 0.000 0.866 108 G HN 0.355 nan 8.290 nan 0.000 0.562 109 F N 0.260 120.165 119.950 -0.075 0.000 1.418 109 F HA -0.285 4.242 4.527 -0.000 0.000 0.082 109 F C 1.542 177.262 175.800 -0.134 0.000 0.177 109 F CA 1.386 59.288 58.000 -0.163 0.000 0.326 109 F CB -0.146 38.778 39.000 -0.127 0.000 0.719 109 F HN 0.682 nan 8.300 nan 0.000 0.661 110 S N 0.237 115.929 115.700 -0.014 0.000 3.858 110 S HA -0.229 4.241 4.470 -0.000 0.000 0.356 110 S C 0.853 175.595 174.600 0.235 0.000 1.013 110 S CA 0.940 59.218 58.200 0.129 0.000 1.083 110 S CB -1.364 61.908 63.200 0.119 0.000 0.883 110 S HN 1.093 nan 8.310 nan 0.000 0.475 111 H N 0.163 119.267 119.070 0.056 0.000 2.456 111 H HA -0.081 4.475 4.556 -0.000 0.000 0.288 111 H C -1.226 174.116 175.328 0.023 0.000 1.130 111 H CA 1.712 57.776 56.048 0.027 0.000 1.173 111 H CB -2.821 26.938 29.762 -0.005 0.000 1.350 111 H HN 0.609 nan 8.280 nan 0.000 0.498 112 P HA -0.056 nan 4.420 nan 0.000 0.180 112 P C -0.170 177.167 177.300 0.062 0.000 1.169 112 P CA 0.430 63.572 63.100 0.070 0.000 1.228 112 P CB -0.485 31.247 31.700 0.053 0.000 1.668 113 V N 2.927 122.875 119.914 0.057 0.000 3.021 113 V HA 0.024 4.144 4.120 -0.000 0.000 0.385 113 V C 1.181 177.287 176.094 0.020 0.000 1.303 113 V CA -0.506 61.818 62.300 0.039 0.000 1.471 113 V CB 0.555 32.401 31.823 0.038 0.000 1.419 113 V HN 0.186 nan 8.190 nan 0.000 0.551 114 V N 1.836 121.766 119.914 0.027 0.000 2.479 114 V HA 0.283 4.403 4.120 -0.000 0.000 0.281 114 V C 0.250 176.370 176.094 0.043 0.000 1.031 114 V CA 0.857 63.177 62.300 0.033 0.000 1.038 114 V CB 1.549 33.393 31.823 0.034 0.000 0.981 114 V HN 0.324 nan 8.190 nan 0.000 0.478 115 V N 5.804 125.755 119.914 0.062 0.000 3.369 115 V HA 0.710 4.830 4.120 -0.000 0.000 0.301 115 V C -0.239 175.946 176.094 0.151 0.000 1.184 115 V CA -0.323 62.033 62.300 0.094 0.000 1.013 115 V CB 2.212 34.078 31.823 0.072 0.000 1.230 115 V HN 1.016 nan 8.190 nan 0.000 0.464 116 E N 1.419 121.722 120.200 0.171 0.000 3.832 116 E HA 0.273 4.623 4.350 -0.000 0.000 0.250 116 E C -2.778 173.909 176.600 0.144 0.000 1.215 116 E CA -1.646 54.836 56.400 0.136 0.000 1.179 116 E CB -0.149 29.597 29.700 0.077 0.000 1.270 116 E HN 0.498 nan 8.360 nan 0.000 0.405 117 P HA -0.119 nan 4.420 nan 0.000 0.258 117 P C -1.655 175.664 177.300 0.032 0.000 1.136 117 P CA -0.108 63.089 63.100 0.163 0.000 0.761 117 P CB 0.497 31.989 31.700 -0.346 0.000 0.724 118 P HA -0.161 nan 4.420 nan 0.000 0.211 118 P C 0.975 178.269 177.300 -0.009 0.000 1.119 118 P CA 1.352 64.465 63.100 0.023 0.000 0.815 118 P CB 0.340 32.060 31.700 0.032 0.000 0.550 119 E N -1.012 119.183 120.200 -0.008 0.000 2.587 119 E HA 0.124 4.474 4.350 -0.000 0.000 0.260 119 E C 2.300 178.883 176.600 -0.028 0.000 0.928 119 E CA 0.834 57.222 56.400 -0.020 0.000 1.084 119 E CB -1.449 28.247 29.700 -0.007 0.000 2.100 119 E HN 0.353 nan 8.360 nan 0.000 0.551 120 G N 2.273 111.068 108.800 -0.008 0.000 2.605 120 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.222 120 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.222 120 G C 1.007 175.898 174.900 -0.016 0.000 1.092 120 G CA 0.437 45.536 45.100 -0.002 0.000 0.730 120 G HN 0.242 nan 8.290 nan 0.000 0.588 121 I N 0.573 121.125 120.570 -0.031 0.000 2.634 121 I HA 0.413 4.583 4.170 -0.000 0.000 0.284 121 I C -0.225 175.774 176.117 -0.196 0.000 1.124 121 I CA 0.240 61.508 61.300 -0.054 0.000 1.417 121 I CB 1.027 39.029 38.000 0.003 0.000 1.396 121 I HN 0.003 nan 8.210 nan 0.000 0.571 122 T N 5.681 120.094 114.554 -0.235 0.000 2.786 122 T HA 0.434 4.784 4.350 -0.000 0.000 0.316 122 T C -1.306 173.280 174.700 -0.191 0.000 1.503 122 T CA -0.399 61.431 62.100 -0.450 0.000 1.019 122 T CB 1.011 69.748 68.868 -0.218 0.000 1.415 122 T HN 0.231 nan 8.240 nan 0.000 0.496 123 F N 1.509 121.467 119.950 0.014 0.000 2.427 123 F HA 0.638 5.165 4.527 -0.000 0.000 0.346 123 F C 0.355 176.165 175.800 0.017 0.000 1.120 123 F CA -1.536 56.474 58.000 0.015 0.000 1.033 123 F CB 0.937 39.947 39.000 0.018 0.000 1.126 123 F HN 0.323 nan 8.300 nan 0.000 0.462 124 E N 1.772 122.102 120.200 0.216 0.000 2.073 124 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 124 E C -0.133 176.530 176.600 0.104 0.000 0.917 124 E CA -0.332 56.142 56.400 0.123 0.000 0.757 124 E CB 1.393 31.147 29.700 0.090 0.000 1.111 124 E HN 0.400 nan 8.360 nan 0.000 0.410 125 V N 3.865 123.835 119.914 0.094 0.000 3.252 125 V HA 0.074 4.194 4.120 -0.000 0.000 0.350 125 V C -1.395 174.733 176.094 0.055 0.000 1.329 125 V CA -0.667 61.677 62.300 0.074 0.000 1.258 125 V CB -0.678 31.188 31.823 0.073 0.000 1.208 125 V HN 0.635 nan 8.190 nan 0.000 0.462 126 P HA -0.190 nan 4.420 nan 0.000 0.223 126 P C 0.713 178.032 177.300 0.032 0.000 1.138 126 P CA 1.555 64.677 63.100 0.037 0.000 0.787 126 P CB 0.591 32.311 31.700 0.034 0.000 0.752 127 E N -1.566 118.658 120.200 0.041 0.000 3.823 127 E HA 0.100 4.450 4.350 -0.000 0.000 0.225 127 E C -1.048 175.572 176.600 0.034 0.000 1.257 127 E CA 0.271 56.693 56.400 0.037 0.000 1.684 127 E CB -0.921 28.805 29.700 0.044 0.000 1.550 127 E HN 0.351 nan 8.360 nan 0.000 0.709 128 P HA 0.153 nan 4.420 nan 0.000 0.257 128 P C 0.629 178.055 177.300 0.210 0.000 1.325 128 P CA 0.588 63.768 63.100 0.134 0.000 0.850 128 P CB 0.012 31.814 31.700 0.169 0.000 1.324 129 T N 0.166 114.825 114.554 0.175 0.000 2.897 129 T HA -0.074 4.276 4.350 -0.000 0.000 0.271 129 T C 0.927 175.646 174.700 0.032 0.000 1.084 129 T CA 1.024 63.214 62.100 0.151 0.000 1.123 129 T CB -0.180 68.740 68.868 0.087 0.000 0.865 129 T HN 0.292 nan 8.240 nan 0.000 0.496 130 R N 0.448 120.968 120.500 0.035 0.000 2.393 130 R HA 0.657 4.997 4.340 -0.000 0.000 0.315 130 R C -1.431 174.882 176.300 0.022 0.000 0.952 130 R CA -0.415 55.690 56.100 0.009 0.000 0.842 130 R CB 2.344 32.652 30.300 0.013 0.000 1.163 130 R HN 0.051 nan 8.270 nan 0.000 0.450 131 V N 3.990 123.906 119.914 0.003 0.000 2.901 131 V HA 0.466 4.586 4.120 -0.000 0.000 0.257 131 V C -1.670 174.420 176.094 -0.006 0.000 1.709 131 V CA -0.730 61.581 62.300 0.018 0.000 0.926 131 V CB 1.751 33.595 31.823 0.035 0.000 1.291 131 V HN 0.965 nan 8.190 nan 0.000 0.460 132 R N 4.272 124.786 120.500 0.024 0.000 3.174 132 R HA 0.766 5.106 4.340 -0.000 0.000 0.261 132 R C -1.938 174.419 176.300 0.096 0.000 1.071 132 R CA -0.067 56.050 56.100 0.030 0.000 0.936 132 R CB 1.204 31.519 30.300 0.025 0.000 1.436 132 R HN 1.318 nan 8.270 nan 0.000 0.424 133 V N 1.013 120.984 119.914 0.095 0.000 2.815 133 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 133 V C -0.862 175.284 176.094 0.087 0.000 1.064 133 V CA -0.274 62.116 62.300 0.149 0.000 0.952 133 V CB 2.107 34.014 31.823 0.139 0.000 1.020 133 V HN 0.974 nan 8.190 nan 0.000 0.439 134 S N 3.723 119.475 115.700 0.086 0.000 2.500 134 S HA 0.926 5.396 4.470 -0.000 0.000 0.301 134 S C -0.102 174.519 174.600 0.035 0.000 1.092 134 S CA 0.015 58.249 58.200 0.057 0.000 1.030 134 S CB 1.687 64.916 63.200 0.049 0.000 1.031 134 S HN 1.285 nan 8.310 nan 0.000 0.483 135 G N 1.071 109.899 108.800 0.047 0.000 3.340 135 G HA2 0.710 4.670 3.960 -0.000 0.000 0.176 135 G HA3 0.710 4.670 3.960 -0.000 0.000 0.176 135 G C 0.006 174.949 174.900 0.072 0.000 1.103 135 G CA -0.117 45.007 45.100 0.040 0.000 0.779 135 G HN 1.026 nan 8.290 nan 0.000 0.673 136 I N -1.598 119.024 120.570 0.087 0.000 2.926 136 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 136 I C -0.734 175.461 176.117 0.130 0.000 0.901 136 I CA 0.189 61.544 61.300 0.092 0.000 2.327 136 I CB 0.514 38.542 38.000 0.047 0.000 1.697 136 I HN 0.370 nan 8.210 nan 0.000 0.450 137 D N 3.157 123.610 120.400 0.088 0.000 2.398 137 D HA -0.002 4.638 4.640 -0.000 0.000 0.250 137 D C 1.288 177.655 176.300 0.112 0.000 1.287 137 D CA 0.339 54.392 54.000 0.089 0.000 0.992 137 D CB 0.510 41.340 40.800 0.049 0.000 1.071 137 D HN 0.411 nan 8.370 nan 0.000 0.514 138 K N 2.933 123.471 120.400 0.229 0.000 2.317 138 K HA -0.484 3.836 4.320 -0.000 0.000 0.211 138 K C 1.627 178.244 176.600 0.028 0.000 1.018 138 K CA 2.465 58.908 56.287 0.261 0.000 0.925 138 K CB -0.168 32.588 32.500 0.427 0.000 0.877 138 K HN 0.750 nan 8.250 nan 0.000 0.490 139 Q N 0.901 120.728 119.800 0.045 0.000 1.948 139 Q HA -0.230 4.110 4.340 -0.000 0.000 0.205 139 Q C 1.890 177.886 176.000 -0.008 0.000 0.992 139 Q CA 2.477 58.288 55.803 0.013 0.000 0.849 139 Q CB -0.366 28.386 28.738 0.022 0.000 0.918 139 Q HN 0.483 nan 8.270 nan 0.000 0.421 140 K N 0.015 120.416 120.400 0.001 0.000 2.362 140 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 140 K C 1.836 178.430 176.600 -0.012 0.000 1.046 140 K CA 1.251 57.537 56.287 -0.001 0.000 0.952 140 K CB -0.070 32.435 32.500 0.008 0.000 0.753 140 K HN 0.220 nan 8.250 nan 0.000 0.466 141 V N 1.861 121.756 119.914 -0.033 0.000 2.453 141 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 141 V C 2.648 178.700 176.094 -0.070 0.000 1.048 141 V CA 1.949 64.216 62.300 -0.054 0.000 1.049 141 V CB -0.863 30.892 31.823 -0.113 0.000 0.672 141 V HN 0.578 nan 8.190 nan 0.000 0.457 142 G N -0.112 108.635 108.800 -0.088 0.000 2.418 142 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 142 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 142 G C 1.456 176.334 174.900 -0.037 0.000 1.158 142 G CA 0.850 45.906 45.100 -0.073 0.000 0.771 142 G HN 0.586 nan 8.290 nan 0.000 0.545 143 Q N -0.051 119.734 119.800 -0.025 0.000 1.993 143 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 143 Q C 2.665 178.664 176.000 -0.003 0.000 0.984 143 Q CA 1.450 57.246 55.803 -0.012 0.000 0.837 143 Q CB -0.935 27.799 28.738 -0.006 0.000 0.902 143 Q HN 0.299 nan 8.270 nan 0.000 0.423 144 V N 1.303 121.220 119.914 0.006 0.000 2.392 144 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 144 V C 2.287 178.391 176.094 0.017 0.000 1.059 144 V CA 1.923 64.236 62.300 0.022 0.000 1.051 144 V CB -0.825 31.025 31.823 0.045 0.000 0.658 144 V HN 0.462 nan 8.190 nan 0.000 0.455 145 A N 0.104 122.928 122.820 0.008 0.000 1.849 145 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 145 A C 2.482 180.068 177.584 0.003 0.000 1.202 145 A CA 2.768 54.806 52.037 0.003 0.000 0.629 145 A CB -1.372 17.620 19.000 -0.013 0.000 0.834 145 A HN 0.866 nan 8.150 nan 0.000 0.447 146 A N -0.376 122.445 122.820 0.001 0.000 1.948 146 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 146 A C 1.871 179.454 177.584 -0.001 0.000 1.177 146 A CA 2.161 54.199 52.037 0.002 0.000 0.636 146 A CB -1.021 17.971 19.000 -0.013 0.000 0.815 146 A HN 0.716 nan 8.150 nan 0.000 0.449 147 N N -0.408 118.292 118.700 -0.000 0.000 2.002 147 N HA -0.212 4.528 4.740 -0.000 0.000 0.199 147 N C 1.689 177.196 175.510 -0.005 0.000 1.060 147 N CA 2.135 55.186 53.050 0.001 0.000 0.867 147 N CB -0.313 38.179 38.487 0.009 0.000 1.069 147 N HN 0.545 nan 8.380 nan 0.000 0.430 148 I N 0.728 121.290 120.570 -0.013 0.000 2.264 148 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 148 I C 2.453 178.552 176.117 -0.030 0.000 1.111 148 I CA 1.133 62.413 61.300 -0.033 0.000 1.382 148 I CB -0.081 37.878 38.000 -0.067 0.000 1.060 148 I HN 0.221 nan 8.210 nan 0.000 0.418 149 R N 0.738 121.227 120.500 -0.019 0.000 2.148 149 R HA -0.267 4.073 4.340 -0.000 0.000 0.230 149 R C 2.374 178.665 176.300 -0.015 0.000 1.120 149 R CA 2.371 58.464 56.100 -0.013 0.000 0.902 149 R CB -0.701 29.620 30.300 0.034 0.000 0.839 149 R HN 0.503 nan 8.270 nan 0.000 0.431 150 A N 1.201 124.017 122.820 -0.007 0.000 1.892 150 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 150 A C 1.323 178.907 177.584 0.001 0.000 1.188 150 A CA 1.288 53.321 52.037 -0.007 0.000 0.631 150 A CB -0.860 18.137 19.000 -0.006 0.000 0.822 150 A HN 0.547 nan 8.150 nan 0.000 0.447 151 I N 0.644 121.215 120.570 0.002 0.000 3.051 151 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 151 I C 0.529 176.657 176.117 0.018 0.000 1.166 151 I CA 0.411 61.718 61.300 0.010 0.000 1.479 151 I CB -1.984 36.020 38.000 0.008 0.000 1.505 151 I HN 0.470 nan 8.210 nan 0.000 0.654 152 R N 5.046 125.564 120.500 0.030 0.000 1.654 152 R HA -0.197 4.143 4.340 -0.000 0.000 0.396 152 R C 0.045 176.367 176.300 0.037 0.000 1.258 152 R CA 1.246 57.374 56.100 0.048 0.000 1.036 152 R CB -0.528 29.809 30.300 0.061 0.000 3.126 152 R HN 0.917 nan 8.270 nan 0.000 0.490 153 K N 3.756 124.179 120.400 0.039 0.000 3.152 153 K HA 0.172 4.492 4.320 -0.000 0.000 0.247 153 K C -2.037 174.563 176.600 0.001 0.000 2.313 153 K CA 0.268 56.558 56.287 0.006 0.000 1.484 153 K CB 0.063 32.535 32.500 -0.048 0.000 2.590 153 K HN 0.423 nan 8.250 nan 0.000 0.508 154 P HA -0.059 nan 4.420 nan 0.000 0.275 154 P C -0.551 176.781 177.300 0.054 0.000 1.271 154 P CA 1.289 64.375 63.100 -0.023 0.000 0.861 154 P CB 0.221 31.936 31.700 0.026 0.000 1.071 155 S N -5.400 110.276 115.700 -0.041 0.000 4.694 155 S HA 0.163 4.633 4.470 -0.000 0.000 0.037 155 S C 0.137 174.045 174.600 -1.153 0.000 0.861 155 S CA -0.081 57.900 58.200 -0.366 0.000 0.892 155 S CB -1.842 61.329 63.200 -0.049 0.000 0.348 155 S HN 0.696 nan 8.310 nan 0.000 0.803 156 A N 1.582 123.948 122.820 -0.756 0.000 3.092 156 A HA 0.551 4.871 4.320 -0.000 0.000 0.278 156 A C 0.618 177.903 177.584 -0.498 0.000 1.956 156 A CA 0.832 52.586 52.037 -0.471 0.000 1.501 156 A CB -1.426 17.518 19.000 -0.094 0.000 0.977 156 A HN 1.942 nan 8.150 nan 0.000 0.607 157 Y N -3.897 116.474 120.300 0.118 0.000 3.168 157 Y HA 0.181 4.731 4.550 -0.000 0.000 0.356 157 Y C -0.333 175.713 175.900 0.244 0.000 0.941 157 Y CA -0.582 57.585 58.100 0.112 0.000 0.936 157 Y CB -0.722 37.765 38.460 0.046 0.000 1.343 157 Y HN 0.455 nan 8.280 nan 0.000 0.489 158 H N 1.488 120.439 119.070 -0.199 0.000 3.319 158 H HA 0.328 4.884 4.556 -0.000 0.000 0.315 158 H C -0.978 174.284 175.328 -0.110 0.000 1.434 158 H CA -1.032 55.046 56.048 0.050 0.000 1.602 158 H CB 1.062 31.055 29.762 0.385 0.000 2.265 158 H HN 0.362 nan 8.280 nan 0.000 0.368 159 E N 2.426 122.585 120.200 -0.067 0.000 2.391 159 E HA 0.202 4.552 4.350 -0.000 0.000 0.255 159 E C 0.420 177.011 176.600 -0.016 0.000 1.187 159 E CA 0.287 56.660 56.400 -0.044 0.000 0.941 159 E CB 0.955 30.587 29.700 -0.113 0.000 1.010 159 E HN 0.803 nan 8.360 nan 0.000 0.458 160 K N 0.290 120.694 120.400 0.008 0.000 1.580 160 K HA 0.018 4.338 4.320 -0.000 0.000 0.094 160 K C 0.722 177.362 176.600 0.067 0.000 2.352 160 K CA 0.620 56.920 56.287 0.021 0.000 1.084 160 K CB -0.877 31.686 32.500 0.105 0.000 2.614 160 K HN 0.510 nan 8.250 nan 0.000 0.379 161 G N 1.946 110.924 108.800 0.297 0.000 2.418 161 G HA2 0.140 4.100 3.960 -0.000 0.000 0.276 161 G HA3 0.140 4.100 3.960 -0.000 0.000 0.276 161 G C -0.116 174.981 174.900 0.328 0.000 1.442 161 G CA 0.032 45.338 45.100 0.343 0.000 1.066 161 G HN 0.329 nan 8.290 nan 0.000 0.553 162 I N -1.066 119.595 120.570 0.151 0.000 2.325 162 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 162 I C -1.420 174.666 176.117 -0.050 0.000 1.019 162 I CA -0.880 60.427 61.300 0.011 0.000 1.302 162 I CB 0.571 38.515 38.000 -0.093 0.000 1.401 162 I HN 0.229 nan 8.210 nan 0.000 0.485 163 Y N 8.504 128.509 120.300 -0.491 0.000 2.388 163 Y HA 0.315 4.865 4.550 -0.000 0.000 0.328 163 Y C 0.349 175.673 175.900 -0.959 0.000 0.963 163 Y CA -1.349 56.160 58.100 -0.985 0.000 1.240 163 Y CB 0.011 38.013 38.460 -0.764 0.000 1.118 163 Y HN 0.654 nan 8.280 nan 0.000 0.484 164 Y N 1.517 121.815 120.300 -0.004 0.000 1.525 164 Y HA -0.382 4.168 4.550 -0.000 0.000 0.132 164 Y C 2.106 178.013 175.900 0.013 0.000 0.766 164 Y CA 1.556 59.645 58.100 -0.017 0.000 0.638 164 Y CB -1.426 37.009 38.460 -0.041 0.000 0.666 164 Y HN 0.412 nan 8.280 nan 0.000 0.702 165 A N -0.535 122.430 122.820 0.242 0.000 1.843 165 A HA 0.386 4.706 4.320 -0.000 0.000 0.213 165 A C 2.067 179.661 177.584 0.017 0.000 1.202 165 A CA 2.043 54.158 52.037 0.130 0.000 0.607 165 A CB -1.019 18.093 19.000 0.187 0.000 0.847 165 A HN 1.536 nan 8.150 nan 0.000 0.445 166 G N -1.113 107.746 108.800 0.098 0.000 2.456 166 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.208 166 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.208 166 G C -0.571 174.565 174.900 0.393 0.000 1.004 166 G CA -0.052 45.017 45.100 -0.053 0.000 0.791 166 G HN 0.334 nan 8.290 nan 0.000 0.537 167 E N 0.597 121.128 120.200 0.551 0.000 1.701 167 E HA -0.151 4.199 4.350 -0.000 0.000 0.353 167 E C -1.889 174.851 176.600 0.234 0.000 0.620 167 E CA 0.398 56.973 56.400 0.291 0.000 1.322 167 E CB -0.530 29.251 29.700 0.135 0.000 0.440 167 E HN 0.312 nan 8.360 nan 0.000 0.397 168 P HA -0.190 nan 4.420 nan 0.000 0.037 168 P C 0.208 177.571 177.300 0.104 0.000 0.634 168 P CA 0.536 63.692 63.100 0.094 0.000 1.000 168 P CB -0.730 31.005 31.700 0.058 0.000 1.802 169 V N -0.950 119.065 119.914 0.169 0.000 2.717 169 V HA -0.156 3.964 4.120 -0.000 0.000 0.302 169 V C 0.908 177.057 176.094 0.092 0.000 1.097 169 V CA -0.005 62.400 62.300 0.176 0.000 1.262 169 V CB -0.183 31.853 31.823 0.355 0.000 0.846 169 V HN 0.204 nan 8.190 nan 0.000 0.485 170 R N 3.524 124.059 120.500 0.059 0.000 2.615 170 R HA 0.777 5.117 4.340 -0.000 0.000 0.270 170 R C -0.870 175.435 176.300 0.007 0.000 1.081 170 R CA -0.565 55.552 56.100 0.029 0.000 1.154 170 R CB 0.687 31.000 30.300 0.021 0.000 1.063 170 R HN 0.816 nan 8.270 nan 0.000 0.519 171 L N 2.071 123.299 121.223 0.007 0.000 2.545 171 L HA 0.360 4.700 4.340 -0.000 0.000 0.258 171 L C -1.317 175.577 176.870 0.040 0.000 0.942 171 L CA -0.841 53.996 54.840 -0.006 0.000 0.855 171 L CB 1.907 43.954 42.059 -0.020 0.000 1.374 171 L HN 0.418 nan 8.230 nan 0.000 0.411 172 K N 3.075 123.521 120.400 0.077 0.000 2.159 172 K HA 0.656 4.976 4.320 -0.000 0.000 0.266 172 K C -2.165 174.510 176.600 0.126 0.000 0.975 172 K CA -1.779 54.568 56.287 0.100 0.000 0.865 172 K CB 0.584 33.152 32.500 0.113 0.000 1.087 172 K HN 0.215 nan 8.250 nan 0.000 0.446 173 P HA -0.175 nan 4.420 nan 0.000 0.278 173 P C 0.220 177.567 177.300 0.078 0.000 1.369 173 P CA 0.364 63.512 63.100 0.081 0.000 0.994 173 P CB 0.496 32.228 31.700 0.053 0.000 0.984 174 G N -1.096 107.733 108.800 0.049 0.000 2.710 174 G HA2 0.074 4.034 3.960 -0.000 0.000 0.215 174 G HA3 0.074 4.034 3.960 -0.000 0.000 0.215 174 G C 1.066 175.957 174.900 -0.015 0.000 1.345 174 G CA 0.817 45.920 45.100 0.006 0.000 0.812 174 G HN 0.620 nan 8.290 nan 0.000 0.606 175 K N -1.400 118.998 120.400 -0.003 0.000 2.774 175 K HA 0.558 4.878 4.320 -0.000 0.000 0.242 175 K C -0.865 175.735 176.600 0.001 0.000 1.832 175 K CA 0.566 56.848 56.287 -0.009 0.000 1.017 175 K CB 0.487 32.979 32.500 -0.013 0.000 2.161 175 K HN 0.316 nan 8.250 nan 0.000 0.378 176 A N 1.245 124.068 122.820 0.005 0.000 3.007 176 A HA 0.632 4.952 4.320 -0.000 0.000 0.314 176 A C -0.474 177.117 177.584 0.012 0.000 1.153 176 A CA 0.041 52.083 52.037 0.008 0.000 0.780 176 A CB 0.936 19.938 19.000 0.004 0.000 1.258 176 A HN 0.653 nan 8.150 nan 0.000 0.460 177 G N 0.000 108.810 108.800 0.017 0.000 5.446 177 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 177 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 177 G CA 0.000 45.112 45.100 0.020 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925