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 3oh5_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.293 177.300 -0.012 0.000 1.155 12 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 12 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 13 K N 0.035 120.429 120.400 -0.011 0.000 6.935 13 K HA -0.183 4.137 4.320 -0.000 0.000 0.336 13 K C 1.471 178.064 176.600 -0.011 0.000 0.625 13 K CA 2.479 58.760 56.287 -0.010 0.000 1.145 13 K CB -1.991 30.504 32.500 -0.008 0.000 0.792 13 K HN 0.349 nan 8.250 nan 0.000 0.936 14 G N 1.867 110.660 108.800 -0.012 0.000 2.894 14 G HA2 0.167 4.127 3.960 -0.000 0.000 0.203 14 G HA3 0.167 4.127 3.960 -0.000 0.000 0.203 14 G C 0.623 175.513 174.900 -0.016 0.000 1.173 14 G CA 0.986 46.078 45.100 -0.013 0.000 0.854 14 G HN 0.446 nan 8.290 nan 0.000 0.510 15 V N -4.324 115.580 119.914 -0.017 0.000 3.074 15 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 15 V C -0.450 175.633 176.094 -0.017 0.000 1.117 15 V CA -1.172 61.116 62.300 -0.020 0.000 1.014 15 V CB 2.071 33.880 31.823 -0.024 0.000 1.057 15 V HN -0.089 nan 8.190 nan 0.000 0.438 16 S N 1.031 116.720 115.700 -0.018 0.000 2.519 16 S HA 0.730 5.200 4.470 -0.000 0.000 0.309 16 S C -0.682 173.907 174.600 -0.018 0.000 1.100 16 S CA -0.488 57.702 58.200 -0.016 0.000 1.059 16 S CB 1.610 64.801 63.200 -0.015 0.000 1.008 16 S HN 0.772 nan 8.310 nan 0.000 0.478 17 V N 4.517 124.421 119.914 -0.017 0.000 2.313 17 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 17 V C 0.019 176.103 176.094 -0.016 0.000 1.017 17 V CA -0.612 61.678 62.300 -0.018 0.000 0.823 17 V CB 1.093 32.905 31.823 -0.019 0.000 1.010 17 V HN 0.802 nan 8.190 nan 0.000 0.443 18 E N 3.306 123.497 120.200 -0.016 0.000 2.283 18 E HA 0.642 4.992 4.350 -0.000 0.000 0.267 18 E C -1.145 175.445 176.600 -0.016 0.000 1.045 18 E CA -0.662 55.729 56.400 -0.015 0.000 0.884 18 E CB 2.798 32.490 29.700 -0.013 0.000 1.106 18 E HN 0.350 nan 8.360 nan 0.000 0.408 19 V N 1.234 121.138 119.914 -0.016 0.000 2.531 19 V HA 0.549 4.669 4.120 -0.000 0.000 0.301 19 V C -0.314 175.771 176.094 -0.015 0.000 1.034 19 V CA -0.521 61.769 62.300 -0.017 0.000 0.865 19 V CB 1.422 33.232 31.823 -0.021 0.000 0.995 19 V HN 0.825 nan 8.190 nan 0.000 0.424 20 A N 5.955 128.767 122.820 -0.014 0.000 2.344 20 A HA 0.957 5.277 4.320 -0.000 0.000 0.307 20 A C -1.883 175.694 177.584 -0.012 0.000 1.151 20 A CA -1.710 50.319 52.037 -0.012 0.000 0.842 20 A CB 0.982 19.976 19.000 -0.010 0.000 1.350 20 A HN 0.594 nan 8.150 nan 0.000 0.459 21 P HA -0.232 nan 4.420 nan 0.000 0.215 21 P C 1.003 178.297 177.300 -0.010 0.000 0.896 21 P CA 2.671 65.765 63.100 -0.009 0.000 1.030 21 P CB 0.044 31.741 31.700 -0.006 0.000 0.731 22 G N -1.521 107.275 108.800 -0.007 0.000 4.222 22 G HA2 0.273 4.233 3.960 -0.000 0.000 0.301 22 G HA3 0.273 4.233 3.960 -0.000 0.000 0.301 22 G C -0.137 174.758 174.900 -0.007 0.000 1.171 22 G CA -0.315 44.781 45.100 -0.007 0.000 0.937 22 G HN 0.217 nan 8.290 nan 0.000 0.557 23 R N -0.721 119.773 120.500 -0.010 0.000 2.740 23 R HA 0.718 5.058 4.340 -0.000 0.000 0.273 23 R C -1.981 174.311 176.300 -0.013 0.000 0.998 23 R CA -0.845 55.249 56.100 -0.010 0.000 0.900 23 R CB 2.375 32.670 30.300 -0.008 0.000 1.223 23 R HN -0.071 nan 8.270 nan 0.000 0.466 24 V N 1.935 121.841 119.914 -0.014 0.000 2.569 24 V HA 0.323 4.443 4.120 -0.000 0.000 0.301 24 V C -0.782 175.303 176.094 -0.015 0.000 1.044 24 V CA -0.910 61.380 62.300 -0.016 0.000 0.874 24 V CB 2.140 33.952 31.823 -0.018 0.000 1.002 24 V HN 0.623 nan 8.190 nan 0.000 0.424 25 K N 3.712 124.103 120.400 -0.015 0.000 2.263 25 K HA 0.680 5.000 4.320 -0.000 0.000 0.272 25 K C -1.006 175.583 176.600 -0.017 0.000 1.033 25 K CA -0.458 55.820 56.287 -0.015 0.000 0.884 25 K CB 2.037 34.529 32.500 -0.013 0.000 1.107 25 K HN 0.430 nan 8.250 nan 0.000 0.460 26 V N 4.669 124.571 119.914 -0.019 0.000 2.357 26 V HA 0.242 4.362 4.120 -0.000 0.000 0.284 26 V C -0.639 175.440 176.094 -0.024 0.000 1.018 26 V CA -0.857 61.429 62.300 -0.022 0.000 0.841 26 V CB 1.041 32.849 31.823 -0.025 0.000 0.991 26 V HN 0.667 nan 8.190 nan 0.000 0.437 27 K N 3.854 124.241 120.400 -0.023 0.000 2.274 27 K HA 0.846 5.166 4.320 -0.000 0.000 0.262 27 K C 0.163 176.747 176.600 -0.026 0.000 0.961 27 K CA -0.528 55.745 56.287 -0.023 0.000 0.833 27 K CB 2.423 34.912 32.500 -0.018 0.000 1.102 27 K HN 0.744 nan 8.250 nan 0.000 0.436 28 G N 1.382 110.163 108.800 -0.032 0.000 2.921 28 G HA2 0.376 4.336 3.960 -0.000 0.000 0.291 28 G HA3 0.376 4.336 3.960 -0.000 0.000 0.291 28 G C -2.443 172.438 174.900 -0.033 0.000 1.370 28 G CA -1.359 43.720 45.100 -0.035 0.000 0.847 28 G HN 0.250 nan 8.290 nan 0.000 0.532 29 P HA 0.126 nan 4.420 nan 0.000 0.251 29 P C 0.660 177.944 177.300 -0.027 0.000 1.251 29 P CA 0.754 63.840 63.100 -0.024 0.000 0.763 29 P CB 0.250 31.939 31.700 -0.019 0.000 1.067 30 K N -2.066 118.307 120.400 -0.044 0.000 2.502 30 K HA 0.442 4.762 4.320 -0.000 0.000 0.211 30 K C 1.037 177.614 176.600 -0.038 0.000 1.259 30 K CA 0.454 56.711 56.287 -0.051 0.000 0.983 30 K CB 1.322 33.753 32.500 -0.115 0.000 1.054 30 K HN 0.184 nan 8.250 nan 0.000 0.572 31 G N 1.287 110.066 108.800 -0.035 0.000 2.359 31 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.303 31 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.303 31 G C -1.825 173.058 174.900 -0.029 0.000 1.293 31 G CA -0.866 44.218 45.100 -0.026 0.000 0.964 31 G HN -0.010 nan 8.290 nan 0.000 0.531 32 E N -0.966 119.220 120.200 -0.022 0.000 2.248 32 E HA 0.727 5.077 4.350 -0.000 0.000 0.272 32 E C -0.472 176.115 176.600 -0.023 0.000 1.008 32 E CA -0.823 55.564 56.400 -0.022 0.000 0.856 32 E CB 1.102 30.792 29.700 -0.016 0.000 1.120 32 E HN 0.420 nan 8.360 nan 0.000 0.397 33 L N 3.746 124.955 121.223 -0.023 0.000 2.492 33 L HA 0.280 4.620 4.340 -0.000 0.000 0.258 33 L C -0.377 176.483 176.870 -0.017 0.000 1.028 33 L CA -0.629 54.198 54.840 -0.021 0.000 0.900 33 L CB 1.474 43.517 42.059 -0.026 0.000 1.191 33 L HN 0.561 nan 8.230 nan 0.000 0.459 34 E N 2.141 122.333 120.200 -0.013 0.000 2.452 34 E HA 0.107 4.457 4.350 -0.000 0.000 0.261 34 E C -0.775 175.819 176.600 -0.010 0.000 0.987 34 E CA 0.263 56.657 56.400 -0.011 0.000 0.926 34 E CB 1.917 31.612 29.700 -0.009 0.000 0.934 34 E HN 0.193 nan 8.360 nan 0.000 0.452 35 V N 6.802 126.710 119.914 -0.010 0.000 2.349 35 V HA 0.195 4.315 4.120 -0.000 0.000 0.284 35 V C -2.166 173.924 176.094 -0.006 0.000 1.014 35 V CA -1.875 60.420 62.300 -0.008 0.000 0.826 35 V CB 1.476 33.292 31.823 -0.010 0.000 1.009 35 V HN 0.543 nan 8.190 nan 0.000 0.431 36 P HA 0.111 nan 4.420 nan 0.000 0.260 36 P C -0.690 176.610 177.300 -0.001 0.000 1.185 36 P CA 0.464 63.564 63.100 -0.001 0.000 0.763 36 P CB 0.999 32.700 31.700 0.002 0.000 0.776 37 V N 2.358 122.271 119.914 -0.002 0.000 2.808 37 V HA 0.225 4.345 4.120 -0.000 0.000 0.308 37 V C 0.401 176.495 176.094 -0.001 0.000 1.099 37 V CA -0.824 61.474 62.300 -0.004 0.000 0.920 37 V CB 2.097 33.913 31.823 -0.013 0.000 1.014 37 V HN 0.587 nan 8.190 nan 0.000 0.425 38 S N 4.584 120.287 115.700 0.004 0.000 2.552 38 S HA 0.162 4.632 4.470 -0.000 0.000 0.289 38 S C -1.242 173.360 174.600 0.002 0.000 1.304 38 S CA -0.406 57.801 58.200 0.012 0.000 1.063 38 S CB 0.995 64.213 63.200 0.029 0.000 0.848 38 S HN 0.631 nan 8.310 nan 0.000 0.499 39 P HA -0.065 nan 4.420 nan 0.000 0.218 39 P C -0.118 177.181 177.300 -0.001 0.000 1.146 39 P CA 0.912 64.014 63.100 0.003 0.000 0.813 39 P CB 0.055 31.761 31.700 0.011 0.000 0.778 40 E N -0.218 119.989 120.200 0.012 0.000 1.795 40 E HA 0.100 4.450 4.350 -0.000 0.000 0.261 40 E C 0.621 177.185 176.600 -0.060 0.000 1.238 40 E CA 0.524 56.920 56.400 -0.006 0.000 1.001 40 E CB 0.075 29.815 29.700 0.066 0.000 1.065 40 E HN 0.081 nan 8.360 nan 0.000 0.418 41 M N -0.168 119.389 119.600 -0.072 0.000 3.873 41 M HA -0.073 4.407 4.480 -0.000 0.000 0.540 41 M C 0.137 176.388 176.300 -0.081 0.000 1.744 41 M CA -0.118 55.121 55.300 -0.100 0.000 0.907 41 M CB -0.534 31.989 32.600 -0.128 0.000 2.282 41 M HN 0.418 nan 8.290 nan 0.000 0.854 42 R N 1.501 121.967 120.500 -0.058 0.000 2.955 42 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 42 R C -0.232 176.034 176.300 -0.057 0.000 0.848 42 R CA 0.889 56.960 56.100 -0.048 0.000 0.586 42 R CB -1.192 29.085 30.300 -0.039 0.000 1.098 42 R HN 0.364 nan 8.270 nan 0.000 0.499 43 V N 0.173 120.047 119.914 -0.066 0.000 2.217 43 V HA 0.419 4.539 4.120 -0.000 0.000 0.264 43 V C 0.870 176.930 176.094 -0.057 0.000 1.107 43 V CA -0.751 61.503 62.300 -0.076 0.000 0.913 43 V CB 1.118 32.876 31.823 -0.109 0.000 1.153 43 V HN 0.126 nan 8.190 nan 0.000 0.469 44 V N 3.996 123.883 119.914 -0.045 0.000 4.089 44 V HA 0.350 4.470 4.120 -0.000 0.000 0.267 44 V C 0.693 176.768 176.094 -0.031 0.000 0.997 44 V CA -0.552 61.728 62.300 -0.034 0.000 0.788 44 V CB 1.206 33.013 31.823 -0.028 0.000 1.175 44 V HN 0.526 nan 8.190 nan 0.000 0.383 45 V N 1.749 121.649 119.914 -0.025 0.000 2.318 45 V HA 0.297 4.417 4.120 -0.000 0.000 0.271 45 V C -0.189 175.894 176.094 -0.019 0.000 1.030 45 V CA -0.326 61.961 62.300 -0.021 0.000 0.844 45 V CB 0.834 32.646 31.823 -0.018 0.000 1.015 45 V HN 0.870 nan 8.190 nan 0.000 0.460 46 E N 5.742 125.931 120.200 -0.019 0.000 2.731 46 E HA 0.580 4.930 4.350 -0.000 0.000 0.220 46 E C -0.163 176.430 176.600 -0.012 0.000 1.087 46 E CA -0.259 56.132 56.400 -0.016 0.000 1.020 46 E CB 0.968 30.657 29.700 -0.017 0.000 1.339 46 E HN 0.829 nan 8.360 nan 0.000 0.444 47 E N -0.556 119.638 120.200 -0.011 0.000 6.040 47 E HA -0.078 4.272 4.350 -0.000 0.000 0.553 47 E C 0.233 176.828 176.600 -0.008 0.000 1.444 47 E CA 0.008 56.403 56.400 -0.008 0.000 3.050 47 E CB -1.278 28.418 29.700 -0.007 0.000 0.781 47 E HN 0.412 nan 8.360 nan 0.000 0.262 48 G N 0.490 109.286 108.800 -0.007 0.000 3.135 48 G HA2 0.308 4.268 3.960 -0.000 0.000 0.208 48 G HA3 0.308 4.268 3.960 -0.000 0.000 0.208 48 G C 0.211 175.106 174.900 -0.008 0.000 1.212 48 G CA 1.142 46.238 45.100 -0.007 0.000 0.928 48 G HN 0.621 nan 8.290 nan 0.000 0.500 49 V N -4.401 115.508 119.914 -0.009 0.000 3.232 49 V HA 0.731 4.851 4.120 -0.000 0.000 0.303 49 V C -0.876 175.211 176.094 -0.012 0.000 1.311 49 V CA -1.201 61.093 62.300 -0.009 0.000 1.061 49 V CB 1.983 33.802 31.823 -0.006 0.000 1.085 49 V HN -0.111 nan 8.190 nan 0.000 0.447 50 V N 1.940 121.846 119.914 -0.013 0.000 2.483 50 V HA 0.720 4.840 4.120 -0.000 0.000 0.295 50 V C 0.106 176.189 176.094 -0.018 0.000 1.035 50 V CA -0.479 61.810 62.300 -0.018 0.000 0.896 50 V CB 1.464 33.275 31.823 -0.020 0.000 0.986 50 V HN 1.065 nan 8.190 nan 0.000 0.447 51 R N 2.427 122.912 120.500 -0.026 0.000 2.854 51 R HA 0.871 5.211 4.340 -0.000 0.000 0.271 51 R C -1.952 174.311 176.300 -0.061 0.000 0.994 51 R CA -0.536 55.546 56.100 -0.030 0.000 0.945 51 R CB 2.432 32.719 30.300 -0.021 0.000 1.194 51 R HN 0.518 nan 8.270 nan 0.000 0.476 52 V N 2.250 122.106 119.914 -0.096 0.000 2.588 52 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 52 V C -0.268 175.629 176.094 -0.329 0.000 1.042 52 V CA -0.801 61.380 62.300 -0.199 0.000 0.877 52 V CB 1.762 33.446 31.823 -0.232 0.000 0.996 52 V HN 0.729 nan 8.190 nan 0.000 0.425 53 E N 3.224 123.248 120.200 -0.294 0.000 2.284 53 E HA 0.731 5.081 4.350 -0.000 0.000 0.255 53 E C -0.588 175.830 176.600 -0.303 0.000 1.052 53 E CA -0.729 55.529 56.400 -0.238 0.000 0.904 53 E CB 2.407 32.033 29.700 -0.123 0.000 1.217 53 E HN 0.787 nan 8.360 nan 0.000 0.438 54 R N -0.600 119.831 120.500 -0.115 0.000 2.629 54 R HA 0.386 4.726 4.340 -0.000 0.000 0.266 54 R C -2.547 173.700 176.300 -0.089 0.000 1.051 54 R CA -1.156 54.891 56.100 -0.088 0.000 0.895 54 R CB 1.494 31.868 30.300 0.123 0.000 1.246 54 R HN 0.132 nan 8.270 nan 0.000 0.459 55 P HA 0.078 nan 4.420 nan 0.000 0.261 55 P C -0.494 176.777 177.300 -0.049 0.000 1.268 55 P CA 0.294 63.312 63.100 -0.135 0.000 0.833 55 P CB 0.614 32.193 31.700 -0.202 0.000 1.231 56 S N -1.555 114.140 115.700 -0.009 0.000 2.757 56 S HA 0.397 4.867 4.470 -0.000 0.000 0.285 56 S C -0.968 173.695 174.600 0.106 0.000 1.196 56 S CA -0.677 57.579 58.200 0.093 0.000 0.856 56 S CB 0.751 64.087 63.200 0.227 0.000 1.212 56 S HN -0.225 nan 8.310 nan 0.000 0.516 57 D N 0.886 121.345 120.400 0.099 0.000 2.804 57 D HA 0.286 4.926 4.640 -0.000 0.000 0.308 57 D C -0.691 175.651 176.300 0.070 0.000 1.371 57 D CA -0.093 53.951 54.000 0.074 0.000 0.823 57 D CB 0.550 41.373 40.800 0.038 0.000 1.126 57 D HN 0.515 nan 8.370 nan 0.000 0.467 58 E N 0.477 120.739 120.200 0.103 0.000 2.366 58 E HA 0.172 4.522 4.350 -0.000 0.000 0.266 58 E C 1.164 177.779 176.600 0.025 0.000 1.051 58 E CA -0.326 56.095 56.400 0.034 0.000 0.884 58 E CB 1.876 31.555 29.700 -0.036 0.000 1.006 58 E HN -0.050 nan 8.360 nan 0.000 0.417 59 R N 2.066 122.561 120.500 -0.009 0.000 2.080 59 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 59 R C 2.002 178.300 176.300 -0.004 0.000 1.137 59 R CA 1.854 57.951 56.100 -0.005 0.000 0.943 59 R CB 0.037 30.328 30.300 -0.015 0.000 0.846 59 R HN 0.471 nan 8.270 nan 0.000 0.431 60 R N -1.624 118.844 120.500 -0.054 0.000 2.127 60 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 60 R C 2.062 178.374 176.300 0.019 0.000 1.134 60 R CA 1.907 57.970 56.100 -0.062 0.000 0.975 60 R CB -0.459 29.749 30.300 -0.154 0.000 0.865 60 R HN 0.550 nan 8.270 nan 0.000 0.447 61 H N 0.218 119.304 119.070 0.026 0.000 2.370 61 H HA 0.102 4.658 4.556 -0.000 0.000 0.304 61 H C 1.869 177.235 175.328 0.062 0.000 1.055 61 H CA 0.477 56.552 56.048 0.045 0.000 1.373 61 H CB 0.296 30.084 29.762 0.043 0.000 1.423 61 H HN 0.048 nan 8.280 nan 0.000 0.533 62 K N 0.451 120.944 120.400 0.156 0.000 2.113 62 K HA -0.146 4.173 4.320 -0.000 0.000 0.208 62 K C 2.295 178.930 176.600 0.058 0.000 1.047 62 K CA 1.603 57.924 56.287 0.057 0.000 0.928 62 K CB -0.038 32.468 32.500 0.010 0.000 0.716 62 K HN 0.120 nan 8.250 nan 0.000 0.446 63 S N 1.156 116.898 115.700 0.071 0.000 2.357 63 S HA -0.032 4.438 4.470 -0.000 0.000 0.221 63 S C 1.954 176.603 174.600 0.081 0.000 1.031 63 S CA 0.836 59.069 58.200 0.055 0.000 0.982 63 S CB -0.119 63.102 63.200 0.036 0.000 0.853 63 S HN 0.173 nan 8.310 nan 0.000 0.458 64 L N 0.794 122.085 121.223 0.114 0.000 1.988 64 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 64 L C 1.355 178.308 176.870 0.138 0.000 1.071 64 L CA 0.816 55.724 54.840 0.113 0.000 0.744 64 L CB -0.806 41.329 42.059 0.127 0.000 0.893 64 L HN 0.371 nan 8.230 nan 0.000 0.433 65 H N 0.576 119.666 119.070 0.033 0.000 3.192 65 H HA 0.087 4.643 4.556 -0.000 0.000 0.295 65 H C 0.842 176.179 175.328 0.015 0.000 0.943 65 H CA 0.780 56.837 56.048 0.014 0.000 1.416 65 H CB 0.451 30.218 29.762 0.009 0.000 1.434 65 H HN 0.425 nan 8.280 nan 0.000 0.565 66 G N 4.081 113.108 108.800 0.378 0.000 2.784 66 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.204 66 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.204 66 G C 1.250 176.209 174.900 0.098 0.000 1.300 66 G CA 0.281 45.490 45.100 0.181 0.000 0.863 66 G HN 0.674 nan 8.290 nan 0.000 0.541 67 L N 1.760 123.031 121.223 0.080 0.000 2.013 67 L HA 0.048 4.388 4.340 -0.000 0.000 0.212 67 L C 2.723 179.621 176.870 0.046 0.000 1.073 67 L CA 3.892 58.763 54.840 0.052 0.000 0.753 67 L CB -0.934 41.153 42.059 0.047 0.000 0.890 67 L HN 0.517 nan 8.230 nan 0.000 0.432 68 T N -1.340 113.246 114.554 0.052 0.000 2.852 68 T HA -0.063 4.287 4.350 -0.000 0.000 0.256 68 T C 1.896 176.608 174.700 0.020 0.000 1.038 68 T CA 0.905 63.019 62.100 0.022 0.000 1.141 68 T CB -0.273 68.594 68.868 -0.001 0.000 0.869 68 T HN 0.260 nan 8.240 nan 0.000 0.439 69 R N 0.634 121.163 120.500 0.048 0.000 2.224 69 R HA -0.218 4.122 4.340 -0.000 0.000 0.251 69 R C 2.521 178.841 176.300 0.033 0.000 1.123 69 R CA 2.468 58.601 56.100 0.054 0.000 0.944 69 R CB -0.894 29.483 30.300 0.128 0.000 0.910 69 R HN 0.358 nan 8.270 nan 0.000 0.440 70 T N 0.857 115.433 114.554 0.037 0.000 2.559 70 T HA -0.107 4.243 4.350 -0.000 0.000 0.251 70 T C 1.639 176.347 174.700 0.013 0.000 1.122 70 T CA 0.906 63.020 62.100 0.024 0.000 1.231 70 T CB -0.447 68.436 68.868 0.025 0.000 0.881 70 T HN 0.036 nan 8.240 nan 0.000 0.397 71 L N 1.270 122.501 121.223 0.013 0.000 2.241 71 L HA -0.265 4.075 4.340 -0.000 0.000 0.244 71 L C 2.348 179.217 176.870 -0.001 0.000 1.128 71 L CA 1.841 56.685 54.840 0.006 0.000 0.849 71 L CB -1.416 40.648 42.059 0.008 0.000 0.965 71 L HN 0.361 nan 8.230 nan 0.000 0.444 72 I N -1.349 119.219 120.570 -0.003 0.000 2.091 72 I HA -0.406 3.764 4.170 -0.000 0.000 0.240 72 I C 2.611 178.722 176.117 -0.010 0.000 1.046 72 I CA 2.093 63.387 61.300 -0.010 0.000 1.306 72 I CB -1.637 36.355 38.000 -0.013 0.000 1.018 72 I HN 0.468 nan 8.210 nan 0.000 0.404 73 A N 1.652 124.468 122.820 -0.005 0.000 1.884 73 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 73 A C 2.035 179.613 177.584 -0.011 0.000 1.197 73 A CA 2.337 54.371 52.037 -0.006 0.000 0.637 73 A CB -1.116 17.884 19.000 0.002 0.000 0.827 73 A HN 0.590 nan 8.150 nan 0.000 0.450 74 N N 0.249 118.944 118.700 -0.007 0.000 2.348 74 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 74 N C 1.787 177.283 175.510 -0.023 0.000 1.019 74 N CA 1.241 54.284 53.050 -0.012 0.000 0.880 74 N CB -0.273 38.211 38.487 -0.005 0.000 0.965 74 N HN 0.565 nan 8.380 nan 0.000 0.437 75 A N 1.032 123.839 122.820 -0.022 0.000 1.930 75 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 75 A C 2.517 180.079 177.584 -0.037 0.000 1.176 75 A CA 0.567 52.586 52.037 -0.029 0.000 0.632 75 A CB -0.505 18.481 19.000 -0.023 0.000 0.819 75 A HN 0.041 nan 8.150 nan 0.000 0.445 76 V N 0.844 120.740 119.914 -0.031 0.000 2.220 76 V HA -0.327 3.793 4.120 -0.000 0.000 0.242 76 V C 2.345 178.411 176.094 -0.047 0.000 1.041 76 V CA 2.437 64.716 62.300 -0.034 0.000 0.990 76 V CB -0.888 30.919 31.823 -0.025 0.000 0.634 76 V HN 0.615 nan 8.190 nan 0.000 0.452 77 K N 0.507 120.882 120.400 -0.041 0.000 2.259 77 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 77 K C 2.066 178.615 176.600 -0.085 0.000 1.044 77 K CA 1.528 57.784 56.287 -0.051 0.000 0.931 77 K CB -0.857 31.623 32.500 -0.032 0.000 0.726 77 K HN 0.605 nan 8.250 nan 0.000 0.467 78 G N 1.677 110.427 108.800 -0.082 0.000 2.587 78 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 78 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 78 G C 1.640 176.438 174.900 -0.170 0.000 1.240 78 G CA 1.630 46.660 45.100 -0.117 0.000 0.794 78 G HN 0.277 nan 8.290 nan 0.000 0.580 79 V N -1.862 117.978 119.914 -0.123 0.000 2.970 79 V HA 0.141 4.261 4.120 -0.000 0.000 0.260 79 V C 1.707 177.730 176.094 -0.119 0.000 1.100 79 V CA 1.491 63.718 62.300 -0.123 0.000 1.122 79 V CB -0.311 31.466 31.823 -0.077 0.000 0.721 79 V HN 0.121 nan 8.190 nan 0.000 0.483 80 S N 1.544 117.182 115.700 -0.103 0.000 3.811 80 S HA 0.226 4.696 4.470 -0.000 0.000 0.205 80 S C 0.023 174.561 174.600 -0.103 0.000 1.445 80 S CA -0.108 58.044 58.200 -0.080 0.000 1.097 80 S CB -1.346 61.821 63.200 -0.055 0.000 1.350 80 S HN 0.847 nan 8.310 nan 0.000 0.471 81 E N 0.301 120.409 120.200 -0.154 0.000 3.179 81 E HA -0.128 4.222 4.350 -0.000 0.000 0.148 81 E C 0.102 176.585 176.600 -0.195 0.000 1.916 81 E CA 0.376 56.673 56.400 -0.172 0.000 0.709 81 E CB -1.373 28.305 29.700 -0.038 0.000 1.081 81 E HN 0.649 nan 8.360 nan 0.000 0.351 82 G N 0.867 109.389 108.800 -0.464 0.000 2.658 82 G HA2 0.475 4.435 3.960 -0.000 0.000 0.301 82 G HA3 0.475 4.435 3.960 -0.000 0.000 0.301 82 G C -1.138 173.490 174.900 -0.454 0.000 1.481 82 G CA -0.709 44.228 45.100 -0.271 0.000 0.931 82 G HN 0.174 nan 8.290 nan 0.000 0.573 83 Y N 0.930 121.222 120.300 -0.013 0.000 2.131 83 Y HA 0.817 5.367 4.550 -0.000 0.000 0.086 83 Y C 1.175 177.065 175.900 -0.017 0.000 1.396 83 Y CA 0.390 58.477 58.100 -0.022 0.000 1.675 83 Y CB -0.173 38.267 38.460 -0.033 0.000 1.147 83 Y HN 1.847 nan 8.280 nan 0.000 0.206 84 S N 0.729 116.558 115.700 0.214 0.000 4.137 84 S HA 0.054 4.524 4.470 -0.000 0.000 0.638 84 S C -0.934 173.693 174.600 0.045 0.000 1.326 84 S CA -0.079 58.179 58.200 0.096 0.000 1.554 84 S CB -1.318 61.943 63.200 0.101 0.000 0.328 84 S HN 1.676 nan 8.310 nan 0.000 1.695 85 K N 0.740 121.165 120.400 0.040 0.000 7.076 85 K HA -0.133 4.187 4.320 -0.000 0.000 0.747 85 K C -0.702 175.884 176.600 -0.024 0.000 2.505 85 K CA 1.711 58.011 56.287 0.021 0.000 1.814 85 K CB -1.877 30.641 32.500 0.030 0.000 2.142 85 K HN 1.590 nan 8.250 nan 0.000 0.274 86 E N 4.667 124.846 120.200 -0.034 0.000 2.393 86 E HA 0.745 5.095 4.350 -0.000 0.000 0.273 86 E C -0.564 175.995 176.600 -0.067 0.000 0.918 86 E CA -1.092 55.285 56.400 -0.040 0.000 0.773 86 E CB 1.690 31.385 29.700 -0.008 0.000 1.275 86 E HN 0.469 nan 8.360 nan 0.000 0.451 87 L N 0.897 122.089 121.223 -0.052 0.000 2.371 87 L HA 0.468 4.808 4.340 -0.000 0.000 0.262 87 L C 0.096 176.974 176.870 0.012 0.000 1.006 87 L CA -0.985 53.827 54.840 -0.048 0.000 0.818 87 L CB 1.503 43.506 42.059 -0.092 0.000 1.354 87 L HN 0.394 nan 8.230 nan 0.000 0.415 88 L N 1.051 122.310 121.223 0.061 0.000 2.694 88 L HA 0.564 4.904 4.340 -0.000 0.000 0.198 88 L C 0.187 177.114 176.870 0.095 0.000 1.903 88 L CA -0.039 54.846 54.840 0.074 0.000 2.945 88 L CB 0.476 42.584 42.059 0.081 0.000 2.882 88 L HN 0.730 nan 8.230 nan 0.000 0.702 89 I N -3.686 116.968 120.570 0.139 0.000 3.483 89 I HA 0.485 4.655 4.170 -0.000 0.000 0.317 89 I C -1.561 174.694 176.117 0.230 0.000 1.373 89 I CA -1.060 60.355 61.300 0.191 0.000 1.238 89 I CB -0.007 38.087 38.000 0.158 0.000 1.085 89 I HN 0.319 nan 8.210 nan 0.000 0.387 90 K N 0.147 120.681 120.400 0.224 0.000 9.987 90 K HA 0.469 4.789 4.320 -0.000 0.000 1.133 90 K C -0.120 176.477 176.600 -0.004 0.000 1.408 90 K CA 0.642 56.984 56.287 0.092 0.000 0.795 90 K CB -0.845 31.670 32.500 0.025 0.000 1.501 90 K HN 2.026 nan 8.250 nan 0.000 0.438 91 G N -0.128 108.570 108.800 -0.169 0.000 3.246 91 G HA2 0.034 3.994 3.960 -0.000 0.000 0.196 91 G HA3 0.034 3.994 3.960 -0.000 0.000 0.196 91 G C -0.141 174.554 174.900 -0.343 0.000 2.019 91 G CA 0.787 45.691 45.100 -0.326 0.000 1.385 91 G HN 0.833 nan 8.290 nan 0.000 0.484 92 I N -2.345 117.931 120.570 -0.490 0.000 2.035 92 I HA 0.583 4.753 4.170 -0.000 0.000 0.250 92 I C 1.952 177.939 176.117 -0.217 0.000 0.428 92 I CA 0.452 61.584 61.300 -0.280 0.000 3.173 92 I CB -0.778 37.086 38.000 -0.226 0.000 1.477 92 I HN 0.807 nan 8.210 nan 0.000 0.525 93 G N 0.845 109.564 108.800 -0.134 0.000 2.689 93 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 93 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 93 G C -0.045 174.969 174.900 0.189 0.000 1.119 93 G CA 0.770 45.887 45.100 0.028 0.000 0.732 93 G HN 0.327 nan 8.290 nan 0.000 0.576 94 Y N 0.791 121.068 120.300 -0.039 0.000 2.425 94 Y HA 0.439 4.989 4.550 -0.000 0.000 0.331 94 Y C 1.189 177.066 175.900 -0.038 0.000 1.157 94 Y CA -1.080 56.992 58.100 -0.047 0.000 1.372 94 Y CB 0.297 38.732 38.460 -0.042 0.000 1.253 94 Y HN 0.500 nan 8.280 nan 0.000 0.536 95 R N 0.565 121.121 120.500 0.094 0.000 3.110 95 R HA 0.830 5.170 4.340 -0.000 0.000 0.287 95 R C -2.155 174.135 176.300 -0.016 0.000 0.969 95 R CA -1.020 55.100 56.100 0.033 0.000 0.828 95 R CB 0.503 30.822 30.300 0.030 0.000 1.354 95 R HN 0.610 nan 8.270 nan 0.000 0.524 96 A N 0.328 123.132 122.820 -0.026 0.000 2.485 96 A HA 0.790 5.110 4.320 -0.000 0.000 0.292 96 A C -0.483 177.075 177.584 -0.043 0.000 1.147 96 A CA -0.961 51.045 52.037 -0.052 0.000 0.750 96 A CB 1.877 20.834 19.000 -0.072 0.000 1.331 96 A HN 0.717 nan 8.150 nan 0.000 0.419 97 R N -0.045 120.420 120.500 -0.057 0.000 2.569 97 R HA 0.146 4.486 4.340 -0.000 0.000 0.422 97 R C -0.584 175.690 176.300 -0.043 0.000 0.980 97 R CA -0.547 55.527 56.100 -0.042 0.000 1.164 97 R CB 0.460 30.737 30.300 -0.039 0.000 1.520 97 R HN 0.740 nan 8.270 nan 0.000 0.567 98 L N 2.159 123.349 121.223 -0.055 0.000 4.173 98 L HA -0.191 4.149 4.340 -0.000 0.000 0.475 98 L C -0.743 176.113 176.870 -0.023 0.000 1.115 98 L CA 0.696 55.515 54.840 -0.035 0.000 0.702 98 L CB -0.912 41.147 42.059 -0.001 0.000 1.615 98 L HN -0.086 nan 8.230 nan 0.000 0.803 99 V N 2.827 122.718 119.914 -0.039 0.000 2.364 99 V HA 0.572 4.692 4.120 -0.000 0.000 0.252 99 V C 1.403 177.490 176.094 -0.011 0.000 1.075 99 V CA 0.702 62.987 62.300 -0.025 0.000 1.033 99 V CB -0.116 31.686 31.823 -0.034 0.000 1.116 99 V HN 1.160 nan 8.190 nan 0.000 0.488 100 G N 5.696 114.498 108.800 0.003 0.000 2.584 100 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.229 100 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.229 100 G C 0.593 175.513 174.900 0.034 0.000 1.320 100 G CA 0.249 45.358 45.100 0.015 0.000 0.891 100 G HN 0.556 nan 8.290 nan 0.000 0.573 101 R N 0.568 121.098 120.500 0.050 0.000 2.285 101 R HA 0.291 4.631 4.340 -0.000 0.000 0.213 101 R C 1.744 178.135 176.300 0.151 0.000 1.068 101 R CA 1.107 57.261 56.100 0.090 0.000 1.004 101 R CB -0.394 29.954 30.300 0.080 0.000 0.873 101 R HN 0.875 nan 8.270 nan 0.000 0.467 102 A N 0.911 123.776 122.820 0.075 0.000 2.240 102 A HA 0.586 4.906 4.320 -0.000 0.000 0.292 102 A C -0.165 177.350 177.584 -0.115 0.000 1.121 102 A CA -0.573 51.466 52.037 0.003 0.000 0.851 102 A CB 0.549 19.532 19.000 -0.028 0.000 1.167 102 A HN 0.278 nan 8.150 nan 0.000 0.503 103 L N -1.830 119.212 121.223 -0.303 0.000 2.359 103 L HA 0.836 5.176 4.340 -0.000 0.000 0.256 103 L C -0.714 176.008 176.870 -0.246 0.000 1.026 103 L CA -0.557 54.108 54.840 -0.292 0.000 0.828 103 L CB 2.199 43.996 42.059 -0.437 0.000 1.406 103 L HN 0.764 nan 8.230 nan 0.000 0.413 104 E N 3.230 123.324 120.200 -0.178 0.000 2.621 104 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 104 E C -1.704 174.823 176.600 -0.122 0.000 1.033 104 E CA -0.741 55.575 56.400 -0.140 0.000 0.778 104 E CB 1.119 30.754 29.700 -0.108 0.000 1.426 104 E HN 0.617 nan 8.360 nan 0.000 0.394 105 L N 3.126 124.270 121.223 -0.131 0.000 2.367 105 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 105 L C 0.795 177.598 176.870 -0.112 0.000 1.129 105 L CA -0.244 54.522 54.840 -0.124 0.000 0.839 105 L CB -0.021 41.948 42.059 -0.151 0.000 1.133 105 L HN 0.516 nan 8.230 nan 0.000 0.453 106 T N 0.034 114.530 114.554 -0.096 0.000 2.753 106 T HA 0.528 4.878 4.350 -0.000 0.000 0.297 106 T C 0.254 174.871 174.700 -0.139 0.000 0.981 106 T CA -0.579 61.476 62.100 -0.076 0.000 0.956 106 T CB 0.836 69.692 68.868 -0.019 0.000 0.936 106 T HN 0.546 nan 8.240 nan 0.000 0.463 107 V N 0.482 120.209 119.914 -0.312 0.000 2.724 107 V HA 0.754 4.874 4.120 -0.000 0.000 0.341 107 V C 1.084 176.765 176.094 -0.689 0.000 1.254 107 V CA -0.141 61.686 62.300 -0.788 0.000 1.261 107 V CB -0.345 30.874 31.823 -1.006 0.000 1.445 107 V HN 1.373 nan 8.190 nan 0.000 0.652 108 G N 0.160 108.889 108.800 -0.118 0.000 2.175 108 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 108 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 108 G C -0.348 174.557 174.900 0.010 0.000 0.982 108 G CA 0.141 45.261 45.100 0.032 0.000 0.641 108 G HN 0.533 nan 8.290 nan 0.000 0.527 109 F N 1.507 121.477 119.950 0.033 0.000 2.375 109 F HA 0.595 5.122 4.527 -0.000 0.000 0.333 109 F C 1.786 177.621 175.800 0.059 0.000 1.104 109 F CA -0.458 57.562 58.000 0.033 0.000 1.149 109 F CB 1.484 40.489 39.000 0.008 0.000 1.190 109 F HN -0.037 nan 8.300 nan 0.000 0.533 110 S N 0.060 115.926 115.700 0.276 0.000 2.488 110 S HA -0.193 4.277 4.470 -0.000 0.000 0.246 110 S C 0.044 174.788 174.600 0.239 0.000 0.992 110 S CA 1.307 59.619 58.200 0.186 0.000 0.963 110 S CB -0.743 62.528 63.200 0.119 0.000 0.754 110 S HN 0.577 nan 8.310 nan 0.000 0.519 111 H N 0.394 119.536 119.070 0.119 0.000 3.017 111 H HA 0.356 4.912 4.556 0.000 0.000 0.340 111 H C -2.861 172.532 175.328 0.109 0.000 1.014 111 H CA -2.039 54.055 56.048 0.078 0.000 1.341 111 H CB 1.211 30.991 29.762 0.030 0.000 1.739 111 H HN -0.128 nan 8.280 nan 0.000 0.506 112 P HA 0.054 nan 4.420 nan 0.000 0.268 112 P C -0.591 176.610 177.300 -0.164 0.000 1.205 112 P CA -0.303 62.711 63.100 -0.143 0.000 0.771 112 P CB 1.180 32.778 31.700 -0.170 0.000 0.858 113 V N 4.238 124.118 119.914 -0.057 0.000 2.339 113 V HA 0.037 4.157 4.120 -0.000 0.000 0.261 113 V C 0.648 176.687 176.094 -0.091 0.000 1.058 113 V CA -0.507 61.767 62.300 -0.043 0.000 0.897 113 V CB 1.036 32.875 31.823 0.026 0.000 1.052 113 V HN 0.274 nan 8.190 nan 0.000 0.480 114 V N 6.854 126.709 119.914 -0.098 0.000 2.352 114 V HA 0.120 4.240 4.120 -0.000 0.000 0.253 114 V C 0.367 176.400 176.094 -0.100 0.000 1.083 114 V CA -0.102 62.135 62.300 -0.104 0.000 0.993 114 V CB 1.004 32.777 31.823 -0.082 0.000 1.111 114 V HN 0.605 nan 8.190 nan 0.000 0.490 115 V N 5.338 125.159 119.914 -0.154 0.000 2.488 115 V HA 0.165 4.285 4.120 -0.000 0.000 0.277 115 V C 0.711 176.712 176.094 -0.154 0.000 1.046 115 V CA -0.324 61.880 62.300 -0.159 0.000 0.986 115 V CB 1.257 32.937 31.823 -0.239 0.000 0.989 115 V HN 0.931 nan 8.190 nan 0.000 0.475 116 E N 7.766 127.948 120.200 -0.031 0.000 2.409 116 E HA 0.192 4.542 4.350 -0.000 0.000 0.257 116 E C -2.409 174.325 176.600 0.223 0.000 1.150 116 E CA -1.288 55.143 56.400 0.052 0.000 0.942 116 E CB 1.095 30.830 29.700 0.058 0.000 0.979 116 E HN 0.472 nan 8.360 nan 0.000 0.447 117 P HA 0.349 nan 4.420 nan 0.000 0.305 117 P C -2.694 174.696 177.300 0.151 0.000 1.387 117 P CA -1.918 61.440 63.100 0.430 0.000 0.903 117 P CB 1.439 33.371 31.700 0.387 0.000 0.979 118 P HA 0.255 nan 4.420 nan 0.000 0.281 118 P C -0.235 177.064 177.300 -0.003 0.000 1.249 118 P CA -0.435 62.685 63.100 0.034 0.000 0.810 118 P CB 1.173 32.888 31.700 0.026 0.000 1.008 119 E N 0.647 120.850 120.200 0.004 0.000 2.341 119 E HA 0.277 4.627 4.350 -0.000 0.000 0.256 119 E C 0.750 177.341 176.600 -0.014 0.000 1.125 119 E CA 0.559 56.957 56.400 -0.003 0.000 0.939 119 E CB -0.976 28.726 29.700 0.003 0.000 0.991 119 E HN 0.787 nan 8.360 nan 0.000 0.458 120 G N 4.321 113.106 108.800 -0.025 0.000 2.318 120 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.172 120 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.172 120 G C 0.006 174.876 174.900 -0.049 0.000 1.002 120 G CA -0.282 44.802 45.100 -0.027 0.000 0.697 120 G HN 0.515 nan 8.290 nan 0.000 0.483 121 I N 1.901 122.414 120.570 -0.095 0.000 2.582 121 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 121 I C -0.478 175.464 176.117 -0.291 0.000 1.066 121 I CA -0.705 60.479 61.300 -0.194 0.000 1.053 121 I CB 2.465 40.308 38.000 -0.262 0.000 1.241 121 I HN 0.061 nan 8.210 nan 0.000 0.421 122 T N 4.416 118.781 114.554 -0.315 0.000 2.863 122 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 122 T C -0.663 173.824 174.700 -0.355 0.000 1.009 122 T CA -0.522 61.418 62.100 -0.266 0.000 0.989 122 T CB 1.364 70.164 68.868 -0.113 0.000 1.004 122 T HN 0.121 nan 8.240 nan 0.000 0.455 123 F N 2.137 122.070 119.950 -0.030 0.000 2.405 123 F HA 0.361 4.888 4.527 -0.000 0.000 0.355 123 F C 0.898 176.671 175.800 -0.046 0.000 1.121 123 F CA -0.784 57.194 58.000 -0.037 0.000 1.112 123 F CB 1.089 40.071 39.000 -0.031 0.000 1.126 123 F HN 0.352 nan 8.300 nan 0.000 0.481 124 E N 3.765 124.042 120.200 0.128 0.000 2.133 124 E HA 0.342 4.692 4.350 -0.000 0.000 0.274 124 E C -0.894 175.733 176.600 0.044 0.000 0.930 124 E CA -0.487 55.938 56.400 0.041 0.000 0.770 124 E CB 2.456 32.140 29.700 -0.026 0.000 1.104 124 E HN 0.252 nan 8.360 nan 0.000 0.403 125 V N 5.900 125.830 119.914 0.025 0.000 2.250 125 V HA 0.128 4.248 4.120 -0.000 0.000 0.268 125 V C -1.245 174.849 176.094 0.000 0.000 1.043 125 V CA -1.101 61.205 62.300 0.011 0.000 0.814 125 V CB 0.800 32.626 31.823 0.004 0.000 1.072 125 V HN 0.531 nan 8.190 nan 0.000 0.451 126 P HA -0.004 nan 4.420 nan 0.000 0.199 126 P C 0.407 177.704 177.300 -0.004 0.000 1.146 126 P CA 0.946 64.042 63.100 -0.007 0.000 0.905 126 P CB 0.395 32.090 31.700 -0.008 0.000 0.737 127 E N -0.356 119.842 120.200 -0.003 0.000 2.376 127 E HA 0.102 4.452 4.350 -0.000 0.000 0.254 127 E C -1.600 175.000 176.600 -0.001 0.000 1.213 127 E CA -1.849 54.550 56.400 -0.002 0.000 0.945 127 E CB -0.483 29.217 29.700 -0.001 0.000 1.057 127 E HN 0.278 nan 8.360 nan 0.000 0.479 128 P HA 0.029 nan 4.420 nan 0.000 0.255 128 P C 0.313 177.618 177.300 0.008 0.000 1.248 128 P CA 0.701 63.801 63.100 -0.000 0.000 0.807 128 P CB 0.224 31.924 31.700 0.000 0.000 1.150 129 T N -3.206 111.355 114.554 0.011 0.000 3.215 129 T HA 0.352 4.702 4.350 -0.000 0.000 0.271 129 T C 0.418 175.130 174.700 0.019 0.000 1.012 129 T CA -0.478 61.636 62.100 0.023 0.000 0.899 129 T CB 0.259 69.141 68.868 0.023 0.000 1.089 129 T HN -0.020 nan 8.240 nan 0.000 0.552 130 R N 0.354 120.860 120.500 0.010 0.000 2.566 130 R HA 0.657 4.997 4.340 -0.000 0.000 0.271 130 R C -2.286 174.016 176.300 0.003 0.000 1.071 130 R CA -0.462 55.643 56.100 0.008 0.000 0.915 130 R CB 2.295 32.598 30.300 0.005 0.000 1.228 130 R HN 0.147 nan 8.270 nan 0.000 0.449 131 V N 4.079 123.994 119.914 0.002 0.000 3.007 131 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 131 V C -1.066 175.034 176.094 0.011 0.000 1.120 131 V CA -0.804 61.502 62.300 0.011 0.000 0.980 131 V CB 2.389 34.218 31.823 0.009 0.000 1.033 131 V HN 0.864 nan 8.190 nan 0.000 0.429 132 R N 1.999 122.516 120.500 0.027 0.000 2.626 132 R HA 0.828 5.168 4.340 -0.000 0.000 0.274 132 R C -2.269 174.037 176.300 0.010 0.000 1.031 132 R CA -0.700 55.404 56.100 0.006 0.000 0.898 132 R CB 1.975 32.263 30.300 -0.020 0.000 1.222 132 R HN 0.336 nan 8.270 nan 0.000 0.455 133 V N 2.282 122.184 119.914 -0.020 0.000 2.394 133 V HA 0.388 4.508 4.120 -0.000 0.000 0.282 133 V C -0.199 175.830 176.094 -0.108 0.000 1.031 133 V CA -0.432 61.809 62.300 -0.098 0.000 0.881 133 V CB 1.731 33.493 31.823 -0.101 0.000 0.982 133 V HN 0.941 nan 8.190 nan 0.000 0.451 134 S N 3.171 118.776 115.700 -0.160 0.000 2.501 134 S HA 0.989 5.459 4.470 -0.000 0.000 0.301 134 S C 0.038 174.650 174.600 0.019 0.000 1.096 134 S CA -0.248 57.898 58.200 -0.092 0.000 1.063 134 S CB 1.996 65.037 63.200 -0.265 0.000 1.042 134 S HN 1.371 nan 8.310 nan 0.000 0.494 135 G N 0.482 109.426 108.800 0.240 0.000 2.320 135 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 135 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 135 G C -1.129 173.820 174.900 0.082 0.000 1.306 135 G CA -0.700 44.493 45.100 0.154 0.000 0.836 135 G HN 1.099 nan 8.290 nan 0.000 0.517 136 I N -1.570 118.994 120.570 -0.010 0.000 3.004 136 I HA 0.517 4.687 4.170 -0.000 0.000 0.328 136 I C -0.140 175.950 176.117 -0.044 0.000 1.296 136 I CA -0.455 60.799 61.300 -0.075 0.000 1.005 136 I CB 0.768 38.708 38.000 -0.099 0.000 1.928 136 I HN 0.388 nan 8.210 nan 0.000 0.545 137 D N 1.312 121.698 120.400 -0.023 0.000 3.081 137 D HA 0.132 4.772 4.640 -0.000 0.000 0.243 137 D C 1.087 177.384 176.300 -0.005 0.000 1.388 137 D CA 0.248 54.239 54.000 -0.015 0.000 1.245 137 D CB 1.016 41.810 40.800 -0.010 0.000 1.319 137 D HN 0.367 nan 8.370 nan 0.000 0.377 138 K N -0.775 119.629 120.400 0.007 0.000 9.655 138 K HA -0.292 4.028 4.320 -0.000 0.000 0.407 138 K C 1.552 178.164 176.600 0.020 0.000 1.104 138 K CA 1.385 57.683 56.287 0.018 0.000 1.557 138 K CB -1.377 31.131 32.500 0.015 0.000 0.621 138 K HN 0.080 nan 8.250 nan 0.000 0.941 139 Q N 1.871 121.680 119.800 0.015 0.000 2.268 139 Q HA -0.198 4.142 4.340 -0.000 0.000 0.213 139 Q C 1.557 177.566 176.000 0.016 0.000 0.995 139 Q CA 2.819 58.632 55.803 0.016 0.000 0.901 139 Q CB -0.096 28.648 28.738 0.011 0.000 0.921 139 Q HN 0.427 nan 8.270 nan 0.000 0.421 140 K N -1.286 119.120 120.400 0.009 0.000 2.102 140 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 140 K C 1.964 178.566 176.600 0.003 0.000 1.031 140 K CA 0.766 57.056 56.287 0.004 0.000 0.962 140 K CB -0.202 32.294 32.500 -0.007 0.000 0.811 140 K HN 0.090 nan 8.250 nan 0.000 0.453 141 V N 1.416 121.329 119.914 -0.001 0.000 2.218 141 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 141 V C 2.342 178.447 176.094 0.018 0.000 1.057 141 V CA 2.460 64.759 62.300 -0.002 0.000 1.022 141 V CB -1.087 30.744 31.823 0.015 0.000 0.645 141 V HN 0.735 nan 8.190 nan 0.000 0.451 142 G N -1.729 107.094 108.800 0.039 0.000 2.550 142 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.222 142 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.222 142 G C 1.523 176.466 174.900 0.072 0.000 1.113 142 G CA 1.134 46.276 45.100 0.069 0.000 0.748 142 G HN 0.475 nan 8.290 nan 0.000 0.585 143 Q N 0.051 119.880 119.800 0.049 0.000 1.994 143 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 143 Q C 2.998 179.029 176.000 0.051 0.000 0.976 143 Q CA 1.124 56.956 55.803 0.049 0.000 0.828 143 Q CB -0.782 27.977 28.738 0.035 0.000 0.894 143 Q HN 0.337 nan 8.270 nan 0.000 0.432 144 V N 1.393 121.330 119.914 0.039 0.000 2.720 144 V HA -0.235 3.885 4.120 -0.000 0.000 0.256 144 V C 2.292 178.425 176.094 0.064 0.000 1.082 144 V CA 1.333 63.668 62.300 0.059 0.000 1.101 144 V CB -1.069 30.776 31.823 0.038 0.000 0.693 144 V HN 0.334 nan 8.190 nan 0.000 0.479 145 A N 0.527 123.362 122.820 0.026 0.000 1.835 145 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 145 A C 2.517 180.089 177.584 -0.021 0.000 1.199 145 A CA 2.214 54.227 52.037 -0.041 0.000 0.615 145 A CB -1.115 17.828 19.000 -0.094 0.000 0.838 145 A HN 0.562 nan 8.150 nan 0.000 0.444 146 A N 0.289 123.148 122.820 0.065 0.000 1.884 146 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 146 A C 1.890 179.512 177.584 0.064 0.000 1.197 146 A CA 2.171 54.278 52.037 0.116 0.000 0.637 146 A CB -1.310 17.766 19.000 0.127 0.000 0.827 146 A HN 0.769 nan 8.150 nan 0.000 0.450 147 N N -0.186 118.547 118.700 0.055 0.000 2.037 147 N HA -0.187 4.553 4.740 -0.000 0.000 0.196 147 N C 1.629 177.156 175.510 0.029 0.000 1.034 147 N CA 1.574 54.652 53.050 0.045 0.000 0.861 147 N CB -0.362 38.159 38.487 0.057 0.000 1.039 147 N HN 0.409 nan 8.380 nan 0.000 0.427 148 I N 1.402 121.987 120.570 0.026 0.000 2.163 148 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 148 I C 2.514 178.611 176.117 -0.034 0.000 1.085 148 I CA 1.372 62.666 61.300 -0.010 0.000 1.347 148 I CB -1.077 36.920 38.000 -0.006 0.000 1.044 148 I HN 0.266 nan 8.210 nan 0.000 0.408 149 R N 1.937 122.415 120.500 -0.036 0.000 2.189 149 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 149 R C 2.195 178.493 176.300 -0.003 0.000 1.092 149 R CA 1.374 57.458 56.100 -0.027 0.000 0.989 149 R CB -0.355 29.958 30.300 0.021 0.000 0.876 149 R HN 0.252 nan 8.270 nan 0.000 0.457 150 A N 1.817 124.647 122.820 0.017 0.000 1.933 150 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 150 A C 1.937 179.540 177.584 0.032 0.000 1.175 150 A CA 1.412 53.464 52.037 0.025 0.000 0.628 150 A CB -0.442 18.578 19.000 0.032 0.000 0.814 150 A HN 0.328 nan 8.150 nan 0.000 0.444 151 I N -0.794 119.796 120.570 0.032 0.000 2.065 151 I HA -0.212 3.958 4.170 -0.000 0.000 0.236 151 I C 1.783 177.947 176.117 0.079 0.000 1.028 151 I CA 1.619 62.973 61.300 0.091 0.000 1.299 151 I CB -1.566 36.455 38.000 0.036 0.000 1.015 151 I HN 0.237 nan 8.210 nan 0.000 0.396 152 R N 0.776 121.226 120.500 -0.084 0.000 2.748 152 R HA 0.368 4.708 4.340 -0.000 0.000 0.220 152 R C 0.749 176.993 176.300 -0.094 0.000 1.404 152 R CA -0.361 55.654 56.100 -0.141 0.000 1.039 152 R CB 0.545 30.667 30.300 -0.297 0.000 1.904 152 R HN 0.286 nan 8.270 nan 0.000 0.529 153 K N -1.500 118.828 120.400 -0.119 0.000 1.911 153 K HA 0.525 4.845 4.320 -0.000 0.000 0.312 153 K C -2.307 174.135 176.600 -0.263 0.000 0.948 153 K CA -0.343 55.868 56.287 -0.128 0.000 0.568 153 K CB -0.001 32.470 32.500 -0.049 0.000 3.466 153 K HN 0.451 nan 8.250 nan 0.000 1.230 154 P HA 0.209 nan 4.420 nan 0.000 0.321 154 P C -0.549 176.789 177.300 0.063 0.000 1.123 154 P CA 0.271 63.265 63.100 -0.177 0.000 1.307 154 P CB -0.012 31.545 31.700 -0.239 0.000 1.616 155 S N -0.076 115.714 115.700 0.150 0.000 3.116 155 S HA 0.153 4.623 4.470 -0.000 0.000 0.367 155 S C 0.439 175.168 174.600 0.215 0.000 1.202 155 S CA 0.353 58.730 58.200 0.296 0.000 1.018 155 S CB -1.249 62.104 63.200 0.254 0.000 0.726 155 S HN 0.502 nan 8.310 nan 0.000 0.506 156 A N 6.776 129.753 122.820 0.263 0.000 3.201 156 A HA 0.391 4.711 4.320 -0.000 0.000 0.312 156 A C 0.181 177.921 177.584 0.260 0.000 1.011 156 A CA -0.604 51.553 52.037 0.199 0.000 0.987 156 A CB -0.257 18.842 19.000 0.166 0.000 1.060 156 A HN 1.060 nan 8.150 nan 0.000 0.505 157 Y N 1.235 121.594 120.300 0.098 0.000 3.066 157 Y HA -0.302 4.248 4.550 -0.000 0.000 0.218 157 Y C 0.469 176.456 175.900 0.144 0.000 1.127 157 Y CA 1.993 60.117 58.100 0.041 0.000 1.176 157 Y CB -2.363 36.090 38.460 -0.012 0.000 1.236 157 Y HN 0.851 nan 8.280 nan 0.000 0.591 158 H N -2.772 116.431 119.070 0.222 0.000 2.999 158 H HA -0.051 4.505 4.556 -0.000 0.000 0.207 158 H C 0.787 176.206 175.328 0.151 0.000 1.098 158 H CA -0.235 55.923 56.048 0.184 0.000 1.672 158 H CB -0.395 29.444 29.762 0.128 0.000 1.675 158 H HN 0.052 nan 8.280 nan 0.000 0.377 159 E N -0.785 119.541 120.200 0.210 0.000 4.216 159 E HA -0.146 4.204 4.350 -0.000 0.000 0.149 159 E C -0.598 176.107 176.600 0.175 0.000 0.900 159 E CA 1.872 58.333 56.400 0.101 0.000 2.729 159 E CB -0.617 29.117 29.700 0.057 0.000 1.510 159 E HN 0.424 nan 8.360 nan 0.000 0.639 160 K N 1.042 121.563 120.400 0.202 0.000 2.355 160 K HA 0.509 4.829 4.320 -0.000 0.000 0.270 160 K C 0.677 177.500 176.600 0.371 0.000 1.003 160 K CA 0.809 57.269 56.287 0.288 0.000 0.957 160 K CB 0.974 33.622 32.500 0.247 0.000 0.939 160 K HN 0.490 nan 8.250 nan 0.000 0.482 161 G N 0.916 109.953 108.800 0.395 0.000 2.353 161 G HA2 0.034 3.994 3.960 -0.000 0.000 0.424 161 G HA3 0.034 3.994 3.960 -0.000 0.000 0.424 161 G C -1.125 173.836 174.900 0.103 0.000 1.320 161 G CA -0.933 44.231 45.100 0.107 0.000 0.995 161 G HN 0.591 nan 8.290 nan 0.000 0.580 162 I N -1.385 119.126 120.570 -0.098 0.000 2.405 162 I HA 0.646 4.816 4.170 -0.000 0.000 0.280 162 I C -0.741 175.357 176.117 -0.032 0.000 1.027 162 I CA -0.974 60.323 61.300 -0.005 0.000 1.161 162 I CB 0.677 38.634 38.000 -0.071 0.000 1.300 162 I HN 0.383 nan 8.210 nan 0.000 0.463 163 Y N 3.962 124.286 120.300 0.041 0.000 2.408 163 Y HA 0.361 4.911 4.550 -0.000 0.000 0.324 163 Y C 0.601 176.577 175.900 0.127 0.000 1.302 163 Y CA -0.183 57.981 58.100 0.106 0.000 1.384 163 Y CB 0.428 38.927 38.460 0.065 0.000 1.367 163 Y HN 0.380 nan 8.280 nan 0.000 0.525 164 Y N -0.545 119.853 120.300 0.164 0.000 2.222 164 Y HA 0.279 4.829 4.550 -0.000 0.000 0.290 164 Y C 1.619 177.569 175.900 0.083 0.000 1.123 164 Y CA 1.539 59.695 58.100 0.093 0.000 1.120 164 Y CB -0.088 38.411 38.460 0.065 0.000 1.060 164 Y HN 0.639 nan 8.280 nan 0.000 0.508 165 A N -1.692 121.286 122.820 0.265 0.000 2.422 165 A HA 0.177 4.497 4.320 -0.000 0.000 0.219 165 A C 1.184 178.842 177.584 0.123 0.000 2.882 165 A CA 0.175 52.301 52.037 0.150 0.000 1.556 165 A CB -1.633 17.450 19.000 0.137 0.000 0.203 165 A HN 0.381 nan 8.150 nan 0.000 0.539 166 G N 0.164 109.054 108.800 0.149 0.000 2.634 166 G HA2 0.501 4.461 3.960 -0.000 0.000 0.255 166 G HA3 0.501 4.461 3.960 -0.000 0.000 0.255 166 G C -0.311 174.656 174.900 0.112 0.000 1.205 166 G CA 0.133 45.287 45.100 0.091 0.000 0.884 166 G HN 0.445 nan 8.290 nan 0.000 0.549 167 E N 0.262 120.510 120.200 0.080 0.000 2.266 167 E HA 0.353 4.703 4.350 -0.000 0.000 0.268 167 E C -2.267 174.383 176.600 0.083 0.000 0.879 167 E CA -1.489 54.948 56.400 0.062 0.000 0.762 167 E CB 2.172 31.891 29.700 0.032 0.000 1.199 167 E HN 0.401 nan 8.360 nan 0.000 0.422 168 P HA 0.072 nan 4.420 nan 0.000 0.276 168 P C -0.942 176.537 177.300 0.297 0.000 1.230 168 P CA -0.369 62.746 63.100 0.025 0.000 0.776 168 P CB 0.962 32.446 31.700 -0.360 0.000 0.888 169 V N 5.726 125.919 119.914 0.466 0.000 2.311 169 V HA 0.166 4.286 4.120 -0.000 0.000 0.275 169 V C 1.459 177.687 176.094 0.224 0.000 1.022 169 V CA -0.721 61.811 62.300 0.386 0.000 0.830 169 V CB 0.360 32.304 31.823 0.201 0.000 1.012 169 V HN 0.739 nan 8.190 nan 0.000 0.452 170 R N 4.423 124.846 120.500 -0.128 0.000 3.116 170 R HA -0.248 4.092 4.340 -0.000 0.000 0.673 170 R C 0.388 176.375 176.300 -0.520 0.000 0.369 170 R CA 2.718 58.475 56.100 -0.571 0.000 1.431 170 R CB -1.800 28.367 30.300 -0.221 0.000 0.628 170 R HN 1.763 nan 8.270 nan 0.000 0.492 171 L N 0.000 121.394 121.223 0.285 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502