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 2afn_1_A DATA FIRST_RESID 9 DATA SEQUENCE IAALPRQKVE LVDPPFVHAH SQVAEGGPKV VEFTMVIEEK KIVIDDAGTE DATA SEQUENCE VHAMAFNGTV PGPLMVVHQD DYLELTLINP ETNTLMHNID FHAATGALGG DATA SEQUENCE GGLTEINPGE KTILRFKATK PGVFVYHCAP PGMVPWHVVS GMNGAIMVLP DATA SEQUENCE REGLHDGKGK ALTYDKIYYV GEQDFYVPRD ENGKYKKYEA PGDAYEDTVK DATA SEQUENCE VMRTLTPTHV VFNGAVGALT GDKAMTAAVG EKVLIVHSQA NRDTRPHLIG DATA SEQUENCE GHGDYVWATG KFNTPPDVDQ ETWFIPGGAA GAAFYTFQQP GIYAYVNHNL DATA SEQUENCE IEAFELGAAA HFKVTGEWND DLMTSVLAPS G 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.003 176.117 -0.189 0.000 1.063 9 I CA 0.000 61.186 61.300 -0.191 0.000 1.566 9 I CB 0.000 37.850 38.000 -0.249 0.000 1.214 10 A N 1.172 123.915 122.820 -0.128 0.000 2.015 10 A HA 0.187 4.509 4.320 0.003 0.000 0.219 10 A C 2.134 179.666 177.584 -0.086 0.000 1.163 10 A CA 1.926 53.899 52.037 -0.106 0.000 0.646 10 A CB -0.417 18.537 19.000 -0.077 0.000 0.806 10 A HN 0.455 nan 8.150 nan 0.000 0.448 11 A N -0.773 122.004 122.820 -0.072 0.000 2.208 11 A HA 0.403 4.725 4.320 0.003 0.000 0.209 11 A C 0.878 178.429 177.584 -0.055 0.000 1.161 11 A CA -0.234 51.770 52.037 -0.054 0.000 0.782 11 A CB -0.356 18.620 19.000 -0.039 0.000 0.816 11 A HN 0.431 nan 8.150 nan 0.000 0.477 12 L N 1.045 122.224 121.223 -0.073 0.000 2.485 12 L HA 0.146 4.488 4.340 0.003 0.000 0.275 12 L C -2.129 174.706 176.870 -0.057 0.000 1.207 12 L CA -1.534 53.269 54.840 -0.061 0.000 0.855 12 L CB 0.329 42.337 42.059 -0.085 0.000 1.114 12 L HN 0.106 nan 8.230 nan 0.000 0.485 13 P HA 0.211 nan 4.420 nan 0.000 0.271 13 P C -0.950 176.321 177.300 -0.048 0.000 1.218 13 P CA -0.122 62.954 63.100 -0.039 0.000 0.780 13 P CB 0.610 32.294 31.700 -0.028 0.000 0.901 14 R N 1.544 122.009 120.500 -0.058 0.000 2.778 14 R HA 0.592 4.934 4.340 0.003 0.000 0.277 14 R C -0.456 175.794 176.300 -0.083 0.000 0.977 14 R CA -0.813 55.242 56.100 -0.075 0.000 0.950 14 R CB 1.893 32.145 30.300 -0.080 0.000 1.165 14 R HN 0.485 nan 8.270 nan 0.000 0.474 15 Q N 2.137 121.868 119.800 -0.116 0.000 2.280 15 Q HA 0.225 4.567 4.340 0.003 0.000 0.259 15 Q C -1.545 174.323 176.000 -0.219 0.000 0.964 15 Q CA -0.647 55.075 55.803 -0.137 0.000 0.844 15 Q CB 1.754 30.425 28.738 -0.113 0.000 1.334 15 Q HN 0.416 nan 8.270 nan 0.000 0.423 16 K N 2.533 122.817 120.400 -0.194 0.000 2.258 16 K HA 0.426 4.748 4.320 0.003 0.000 0.284 16 K C -0.817 175.623 176.600 -0.268 0.000 1.051 16 K CA -0.427 55.718 56.287 -0.236 0.000 0.923 16 K CB 1.620 34.033 32.500 -0.146 0.000 1.046 16 K HN 0.314 nan 8.250 nan 0.000 0.474 17 V N 3.230 122.890 119.914 -0.424 0.000 2.459 17 V HA 0.162 4.284 4.120 0.003 0.000 0.295 17 V C -0.172 175.785 176.094 -0.229 0.000 1.029 17 V CA -0.884 61.179 62.300 -0.395 0.000 0.874 17 V CB 1.599 32.999 31.823 -0.704 0.000 0.985 17 V HN 0.710 nan 8.190 nan 0.000 0.438 18 E N 4.300 124.437 120.200 -0.106 0.000 2.167 18 E HA 0.441 4.793 4.350 0.003 0.000 0.284 18 E C -0.844 175.795 176.600 0.065 0.000 1.016 18 E CA -0.341 56.056 56.400 -0.005 0.000 0.817 18 E CB 1.351 31.059 29.700 0.013 0.000 1.080 18 E HN 0.496 nan 8.360 nan 0.000 0.397 19 L N 3.218 124.517 121.223 0.127 0.000 2.436 19 L HA 0.306 4.648 4.340 0.003 0.000 0.265 19 L C 0.088 177.075 176.870 0.195 0.000 1.168 19 L CA -0.634 54.333 54.840 0.212 0.000 0.815 19 L CB 0.669 42.860 42.059 0.220 0.000 1.109 19 L HN 0.328 nan 8.230 nan 0.000 0.462 20 V N -2.109 117.948 119.914 0.238 0.000 2.864 20 V HA 0.509 4.631 4.120 0.003 0.000 0.314 20 V C -0.649 175.580 176.094 0.225 0.000 1.073 20 V CA -1.131 61.291 62.300 0.203 0.000 0.956 20 V CB 1.867 33.811 31.823 0.202 0.000 1.023 20 V HN 0.527 nan 8.190 nan 0.000 0.435 21 D N 3.881 124.406 120.400 0.208 0.000 2.414 21 D HA 0.335 4.976 4.640 0.003 0.000 0.242 21 D C -2.299 174.154 176.300 0.254 0.000 1.129 21 D CA -0.921 53.205 54.000 0.210 0.000 0.885 21 D CB 0.855 41.758 40.800 0.171 0.000 1.198 21 D HN 0.556 nan 8.370 nan 0.000 0.437 22 P HA 0.067 nan 4.420 nan 0.000 0.271 22 P C -1.893 175.439 177.300 0.054 0.000 1.233 22 P CA -1.012 62.169 63.100 0.135 0.000 0.789 22 P CB 0.032 31.762 31.700 0.051 0.000 0.951 23 P HA 0.013 nan 4.420 nan 0.000 0.242 23 P C 0.056 177.259 177.300 -0.162 0.000 1.197 23 P CA 0.493 63.460 63.100 -0.221 0.000 0.765 23 P CB 0.018 31.486 31.700 -0.387 0.000 0.936 24 F N 0.072 120.109 119.950 0.146 0.000 2.406 24 F HA 0.230 4.759 4.527 0.003 0.000 0.327 24 F C 1.125 176.984 175.800 0.099 0.000 1.153 24 F CA -0.447 57.615 58.000 0.103 0.000 1.218 24 F CB 0.382 39.435 39.000 0.089 0.000 1.215 24 F HN -0.355 nan 8.300 nan 0.000 0.570 25 V N 0.445 120.505 119.914 0.243 0.000 2.735 25 V HA 0.253 4.374 4.120 0.003 0.000 0.310 25 V C -0.477 175.718 176.094 0.168 0.000 1.061 25 V CA -1.125 61.255 62.300 0.134 0.000 0.913 25 V CB 1.609 33.456 31.823 0.040 0.000 1.005 25 V HN 0.839 nan 8.190 nan 0.000 0.428 26 H N 2.497 121.699 119.070 0.221 0.000 2.836 26 H HA 0.568 5.126 4.556 0.003 0.000 0.368 26 H C 0.308 175.804 175.328 0.280 0.000 1.164 26 H CA 0.260 56.438 56.048 0.217 0.000 1.425 26 H CB 0.386 30.277 29.762 0.215 0.000 1.414 26 H HN 0.889 nan 8.280 nan 0.000 0.614 27 A N 3.014 126.075 122.820 0.401 0.000 2.511 27 A HA 0.319 4.641 4.320 0.003 0.000 0.242 27 A C -0.057 177.761 177.584 0.390 0.000 1.069 27 A CA 0.431 52.623 52.037 0.257 0.000 0.763 27 A CB -0.588 18.501 19.000 0.148 0.000 1.001 27 A HN 1.061 nan 8.150 nan 0.000 0.498 28 H N -0.466 118.694 119.070 0.151 0.000 3.003 28 H HA 0.632 5.190 4.556 0.003 0.000 0.327 28 H C -1.150 174.245 175.328 0.113 0.000 1.353 28 H CA -0.299 55.846 56.048 0.162 0.000 1.142 28 H CB 0.700 30.541 29.762 0.132 0.000 1.864 28 H HN 0.711 nan 8.280 nan 0.000 0.529 29 S N 0.480 116.318 115.700 0.230 0.000 2.509 29 S HA 0.213 4.684 4.470 0.003 0.000 0.297 29 S C 0.695 175.456 174.600 0.268 0.000 1.118 29 S CA -0.823 57.443 58.200 0.109 0.000 1.074 29 S CB 2.783 66.016 63.200 0.054 0.000 1.038 29 S HN 0.725 nan 8.310 nan 0.000 0.498 30 Q N 0.779 120.638 119.800 0.098 0.000 2.083 30 Q HA 0.056 4.398 4.340 0.003 0.000 0.198 30 Q C 0.021 176.149 176.000 0.212 0.000 0.969 30 Q CA 0.915 56.789 55.803 0.119 0.000 0.838 30 Q CB -0.032 28.598 28.738 -0.181 0.000 0.900 30 Q HN 0.628 nan 8.270 nan 0.000 0.436 31 V N 1.557 121.500 119.914 0.048 0.000 2.407 31 V HA 0.335 4.457 4.120 0.003 0.000 0.278 31 V C -0.075 175.906 176.094 -0.189 0.000 1.037 31 V CA -0.775 61.508 62.300 -0.028 0.000 0.900 31 V CB 1.016 32.808 31.823 -0.051 0.000 0.983 31 V HN 0.241 nan 8.190 nan 0.000 0.459 32 A N 3.751 126.300 122.820 -0.452 0.000 2.546 32 A HA 0.136 4.457 4.320 0.003 0.000 0.243 32 A C 0.989 178.412 177.584 -0.268 0.000 1.063 32 A CA 0.098 51.738 52.037 -0.663 0.000 0.757 32 A CB -0.051 18.617 19.000 -0.553 0.000 0.991 32 A HN 0.978 nan 8.150 nan 0.000 0.503 33 E N 1.494 121.576 120.200 -0.196 0.000 2.318 33 E HA 0.183 4.535 4.350 0.003 0.000 0.193 33 E C 1.113 177.667 176.600 -0.077 0.000 0.998 33 E CA 0.701 57.040 56.400 -0.102 0.000 0.859 33 E CB 0.304 29.966 29.700 -0.064 0.000 0.812 33 E HN 0.835 nan 8.360 nan 0.000 0.492 34 G N -0.363 108.388 108.800 -0.082 0.000 3.085 34 G HA2 0.530 4.492 3.960 0.003 0.000 0.264 34 G HA3 0.530 4.492 3.960 0.003 0.000 0.264 34 G C -0.245 174.626 174.900 -0.048 0.000 1.206 34 G CA -0.301 44.767 45.100 -0.052 0.000 0.809 34 G HN 0.168 nan 8.290 nan 0.000 0.592 35 G N -0.776 108.008 108.800 -0.026 0.000 2.543 35 G HA2 0.589 4.550 3.960 0.003 0.000 0.290 35 G HA3 0.589 4.550 3.960 0.003 0.000 0.290 35 G C -2.605 172.298 174.900 0.005 0.000 1.310 35 G CA -1.082 44.012 45.100 -0.010 0.000 1.025 35 G HN 0.458 nan 8.290 nan 0.000 0.502 36 P HA 0.156 nan 4.420 nan 0.000 0.266 36 P C -0.534 176.810 177.300 0.073 0.000 1.193 36 P CA 0.345 63.483 63.100 0.064 0.000 0.770 36 P CB 0.568 32.330 31.700 0.104 0.000 0.836 37 K N 0.621 121.073 120.400 0.086 0.000 2.509 37 K HA 0.496 4.818 4.320 0.003 0.000 0.266 37 K C -1.477 175.175 176.600 0.085 0.000 0.987 37 K CA -1.010 55.312 56.287 0.057 0.000 0.868 37 K CB 0.683 33.192 32.500 0.014 0.000 1.421 37 K HN 0.043 nan 8.250 nan 0.000 0.444 38 V N 1.656 121.583 119.914 0.022 0.000 2.348 38 V HA 0.190 4.312 4.120 0.003 0.000 0.270 38 V C -0.232 175.825 176.094 -0.061 0.000 1.037 38 V CA -0.897 61.405 62.300 0.004 0.000 0.872 38 V CB 1.140 32.921 31.823 -0.069 0.000 1.002 38 V HN 0.471 nan 8.190 nan 0.000 0.464 39 V N 5.450 125.321 119.914 -0.072 0.000 2.406 39 V HA 0.319 4.441 4.120 0.003 0.000 0.272 39 V C 0.272 176.184 176.094 -0.304 0.000 1.043 39 V CA -0.560 61.622 62.300 -0.197 0.000 0.915 39 V CB 1.003 32.761 31.823 -0.109 0.000 0.988 39 V HN 0.892 nan 8.190 nan 0.000 0.466 40 E N 4.529 124.462 120.200 -0.445 0.000 2.175 40 E HA 0.654 5.006 4.350 0.003 0.000 0.278 40 E C -1.400 174.838 176.600 -0.603 0.000 0.969 40 E CA -0.310 55.877 56.400 -0.355 0.000 0.796 40 E CB 1.764 31.340 29.700 -0.207 0.000 1.104 40 E HN 0.532 nan 8.360 nan 0.000 0.395 41 F N 0.311 120.219 119.950 -0.070 0.000 2.603 41 F HA 0.483 5.011 4.527 0.003 0.000 0.317 41 F C 0.113 175.896 175.800 -0.030 0.000 1.066 41 F CA -0.706 57.259 58.000 -0.058 0.000 0.941 41 F CB 2.531 41.497 39.000 -0.057 0.000 1.291 41 F HN 0.166 nan 8.300 nan 0.000 0.472 42 T N 2.999 117.661 114.554 0.179 0.000 2.916 42 T HA 0.663 5.015 4.350 0.003 0.000 0.298 42 T C -0.814 173.957 174.700 0.117 0.000 1.031 42 T CA -0.639 61.529 62.100 0.113 0.000 0.993 42 T CB 1.360 70.268 68.868 0.067 0.000 1.045 42 T HN 0.418 nan 8.240 nan 0.000 0.454 43 M N 2.728 122.390 119.600 0.104 0.000 2.386 43 M HA 0.533 5.015 4.480 0.003 0.000 0.293 43 M C -1.220 175.153 176.300 0.121 0.000 1.120 43 M CA -0.960 54.409 55.300 0.115 0.000 0.909 43 M CB 2.599 35.263 32.600 0.105 0.000 1.661 43 M HN 0.260 nan 8.290 nan 0.000 0.452 44 V N 3.846 123.827 119.914 0.113 0.000 2.483 44 V HA 0.504 4.626 4.120 0.003 0.000 0.295 44 V C -0.175 175.967 176.094 0.080 0.000 1.035 44 V CA -0.669 61.684 62.300 0.087 0.000 0.896 44 V CB 1.966 33.828 31.823 0.065 0.000 0.986 44 V HN 0.693 nan 8.190 nan 0.000 0.447 45 I N 4.054 124.643 120.570 0.032 0.000 2.365 45 I HA 0.361 4.533 4.170 0.003 0.000 0.291 45 I C 0.191 176.260 176.117 -0.080 0.000 1.004 45 I CA 0.014 61.260 61.300 -0.091 0.000 1.311 45 I CB 0.829 38.692 38.000 -0.228 0.000 1.401 45 I HN 0.641 nan 8.210 nan 0.000 0.491 46 E N 6.120 126.258 120.200 -0.103 0.000 2.218 46 E HA 0.310 4.662 4.350 0.003 0.000 0.263 46 E C -1.209 175.346 176.600 -0.075 0.000 0.879 46 E CA -0.655 55.712 56.400 -0.054 0.000 0.762 46 E CB 1.784 31.474 29.700 -0.016 0.000 1.166 46 E HN 0.502 nan 8.360 nan 0.000 0.415 47 E N 3.987 124.168 120.200 -0.033 0.000 2.130 47 E HA 0.189 4.541 4.350 0.003 0.000 0.284 47 E C -0.451 176.155 176.600 0.009 0.000 1.018 47 E CA -0.261 56.128 56.400 -0.019 0.000 0.817 47 E CB 0.829 30.546 29.700 0.027 0.000 1.078 47 E HN 0.354 nan 8.360 nan 0.000 0.396 48 K N 1.733 122.131 120.400 -0.003 0.000 2.536 48 K HA 0.442 4.764 4.320 0.003 0.000 0.269 48 K C -0.912 175.660 176.600 -0.046 0.000 0.965 48 K CA -1.099 55.185 56.287 -0.005 0.000 0.860 48 K CB 1.742 34.232 32.500 -0.017 0.000 1.423 48 K HN 0.033 nan 8.250 nan 0.000 0.438 49 K N 2.205 122.549 120.400 -0.093 0.000 2.234 49 K HA 0.371 4.693 4.320 0.003 0.000 0.282 49 K C -0.118 176.385 176.600 -0.161 0.000 1.039 49 K CA -0.545 55.617 56.287 -0.208 0.000 0.928 49 K CB 0.676 33.015 32.500 -0.268 0.000 1.039 49 K HN 0.618 nan 8.250 nan 0.000 0.470 50 I N -1.039 119.414 120.570 -0.195 0.000 2.785 50 I HA 0.442 4.614 4.170 0.003 0.000 0.302 50 I C -0.597 175.388 176.117 -0.219 0.000 1.069 50 I CA -1.319 59.879 61.300 -0.171 0.000 1.045 50 I CB 1.928 39.839 38.000 -0.147 0.000 1.236 50 I HN 0.067 nan 8.210 nan 0.000 0.429 51 V N 5.552 125.361 119.914 -0.176 0.000 2.383 51 V HA 0.250 4.372 4.120 0.003 0.000 0.275 51 V C 1.020 176.991 176.094 -0.206 0.000 1.036 51 V CA -0.361 61.827 62.300 -0.186 0.000 0.889 51 V CB 1.284 33.034 31.823 -0.122 0.000 0.985 51 V HN 0.806 nan 8.190 nan 0.000 0.459 52 I N 0.695 121.085 120.570 -0.301 0.000 3.956 52 I HA 0.406 4.578 4.170 0.003 0.000 0.333 52 I C 0.150 176.150 176.117 -0.196 0.000 1.302 52 I CA -0.018 61.098 61.300 -0.306 0.000 1.122 52 I CB 0.281 37.939 38.000 -0.569 0.000 1.013 52 I HN 0.666 nan 8.210 nan 0.000 0.405 53 D N -0.506 119.809 120.400 -0.143 0.000 2.677 53 D HA 0.107 4.749 4.640 0.003 0.000 0.298 53 D C -0.156 176.128 176.300 -0.028 0.000 1.250 53 D CA -0.322 53.653 54.000 -0.042 0.000 0.888 53 D CB 0.447 41.277 40.800 0.049 0.000 1.397 53 D HN 0.029 nan 8.370 nan 0.000 0.461 54 D N -0.910 119.490 120.400 0.001 0.000 2.363 54 D HA 0.112 4.754 4.640 0.003 0.000 0.226 54 D C 1.205 177.512 176.300 0.011 0.000 1.020 54 D CA 0.562 54.563 54.000 0.002 0.000 0.892 54 D CB -0.329 40.476 40.800 0.008 0.000 0.900 54 D HN 0.449 nan 8.370 nan 0.000 0.531 55 A N -0.157 122.679 122.820 0.027 0.000 2.379 55 A HA 0.589 4.911 4.320 0.003 0.000 0.236 55 A C 1.812 179.413 177.584 0.028 0.000 1.272 55 A CA 0.154 52.217 52.037 0.044 0.000 0.886 55 A CB -0.565 18.492 19.000 0.095 0.000 0.962 55 A HN 0.474 nan 8.150 nan 0.000 0.504 56 G N -0.522 108.272 108.800 -0.010 0.000 2.143 56 G HA2 -0.237 3.725 3.960 0.003 0.000 0.248 56 G HA3 -0.237 3.725 3.960 0.003 0.000 0.248 56 G C 0.287 175.150 174.900 -0.062 0.000 0.991 56 G CA 0.395 45.474 45.100 -0.035 0.000 0.689 56 G HN 0.617 nan 8.290 nan 0.000 0.522 57 T N 1.366 115.865 114.554 -0.093 0.000 2.817 57 T HA 0.401 4.752 4.350 0.003 0.000 0.295 57 T C 0.400 174.943 174.700 -0.261 0.000 0.958 57 T CA 0.375 62.364 62.100 -0.184 0.000 1.157 57 T CB 1.265 69.917 68.868 -0.360 0.000 0.898 57 T HN 0.439 nan 8.240 nan 0.000 0.536 58 E N 1.762 121.833 120.200 -0.215 0.000 2.214 58 E HA 0.606 4.958 4.350 0.003 0.000 0.274 58 E C -0.822 175.615 176.600 -0.272 0.000 0.977 58 E CA -0.798 55.458 56.400 -0.240 0.000 0.827 58 E CB 1.769 31.357 29.700 -0.187 0.000 1.130 58 E HN 0.261 nan 8.360 nan 0.000 0.394 59 V N 2.324 122.040 119.914 -0.329 0.000 2.888 59 V HA 0.116 4.238 4.120 0.003 0.000 0.309 59 V C -0.775 175.176 176.094 -0.239 0.000 1.114 59 V CA -0.840 61.289 62.300 -0.286 0.000 0.940 59 V CB 2.073 33.562 31.823 -0.556 0.000 1.021 59 V HN 0.694 nan 8.190 nan 0.000 0.426 60 H N 3.344 122.376 119.070 -0.063 0.000 2.969 60 H HA 0.488 5.046 4.556 0.003 0.000 0.269 60 H C 0.404 175.670 175.328 -0.102 0.000 1.223 60 H CA 0.179 56.195 56.048 -0.052 0.000 1.400 60 H CB 1.128 30.890 29.762 -0.000 0.000 1.500 60 H HN 0.797 nan 8.280 nan 0.000 0.486 61 A N 4.047 126.847 122.820 -0.034 0.000 2.351 61 A HA 0.444 4.766 4.320 0.003 0.000 0.257 61 A C 0.409 177.937 177.584 -0.093 0.000 1.087 61 A CA -0.407 51.603 52.037 -0.045 0.000 0.798 61 A CB 0.496 19.478 19.000 -0.029 0.000 1.033 61 A HN 0.724 nan 8.150 nan 0.000 0.488 62 M N 2.028 121.536 119.600 -0.154 0.000 2.006 62 M HA 0.460 4.942 4.480 0.003 0.000 0.314 62 M C -0.293 175.844 176.300 -0.273 0.000 0.926 62 M CA 0.002 55.151 55.300 -0.252 0.000 0.906 62 M CB 1.527 33.920 32.600 -0.345 0.000 1.422 62 M HN 0.732 nan 8.290 nan 0.000 0.397 63 A N 2.754 125.438 122.820 -0.226 0.000 2.331 63 A HA 0.829 5.151 4.320 0.003 0.000 0.320 63 A C -0.977 176.525 177.584 -0.138 0.000 1.138 63 A CA -0.503 51.444 52.037 -0.150 0.000 0.790 63 A CB 0.613 19.596 19.000 -0.027 0.000 1.206 63 A HN 0.647 nan 8.150 nan 0.000 0.470 64 F N 2.087 122.043 119.950 0.010 0.000 2.504 64 F HA 0.207 4.736 4.527 0.003 0.000 0.369 64 F C 1.387 177.221 175.800 0.057 0.000 1.082 64 F CA 1.011 59.032 58.000 0.034 0.000 1.216 64 F CB 0.336 39.412 39.000 0.127 0.000 1.108 64 F HN 0.842 nan 8.300 nan 0.000 0.554 65 N N 1.921 120.757 118.700 0.228 0.000 2.828 65 N HA -0.221 4.521 4.740 0.003 0.000 0.248 65 N C 1.000 176.579 175.510 0.115 0.000 1.044 65 N CA 1.384 54.530 53.050 0.159 0.000 0.851 65 N CB -1.090 37.504 38.487 0.179 0.000 1.136 65 N HN 1.114 nan 8.380 nan 0.000 0.572 66 G N -2.684 106.167 108.800 0.085 0.000 2.179 66 G HA2 -0.304 3.658 3.960 0.003 0.000 0.260 66 G HA3 -0.304 3.658 3.960 0.003 0.000 0.260 66 G C 0.166 175.102 174.900 0.060 0.000 0.977 66 G CA 1.430 46.562 45.100 0.053 0.000 0.641 66 G HN 1.324 nan 8.290 nan 0.000 0.533 67 T N -2.576 112.035 114.554 0.094 0.000 2.942 67 T HA 0.739 5.091 4.350 0.003 0.000 0.289 67 T C -0.607 174.149 174.700 0.092 0.000 1.044 67 T CA -0.531 61.623 62.100 0.089 0.000 1.023 67 T CB 3.032 71.965 68.868 0.108 0.000 1.123 67 T HN 0.827 nan 8.240 nan 0.000 0.512 68 V N 3.645 123.600 119.914 0.069 0.000 2.380 68 V HA 0.456 4.578 4.120 0.003 0.000 0.286 68 V C -2.150 173.954 176.094 0.017 0.000 1.015 68 V CA -1.718 60.618 62.300 0.061 0.000 0.834 68 V CB 1.494 33.375 31.823 0.096 0.000 1.009 68 V HN 0.848 nan 8.190 nan 0.000 0.428 69 P HA 0.272 nan 4.420 nan 0.000 0.277 69 P C 0.334 177.721 177.300 0.145 0.000 1.271 69 P CA -0.033 63.088 63.100 0.036 0.000 0.795 69 P CB 1.149 32.830 31.700 -0.032 0.000 1.101 70 G N 0.463 109.390 108.800 0.211 0.000 2.636 70 G HA2 0.301 4.263 3.960 0.003 0.000 0.246 70 G HA3 0.301 4.263 3.960 0.003 0.000 0.246 70 G C -2.255 172.831 174.900 0.310 0.000 1.216 70 G CA -0.959 44.335 45.100 0.323 0.000 0.854 70 G HN 0.425 nan 8.290 nan 0.000 0.572 71 P HA 0.124 nan 4.420 nan 0.000 0.272 71 P C -0.450 176.954 177.300 0.174 0.000 1.230 71 P CA -0.533 62.721 63.100 0.257 0.000 0.788 71 P CB 1.159 32.990 31.700 0.218 0.000 0.949 72 L N 2.474 123.732 121.223 0.059 0.000 2.305 72 L HA 0.317 4.659 4.340 0.003 0.000 0.281 72 L C 0.095 176.940 176.870 -0.042 0.000 1.085 72 L CA 0.099 54.833 54.840 -0.176 0.000 0.813 72 L CB 0.007 41.864 42.059 -0.337 0.000 1.157 72 L HN 0.293 nan 8.230 nan 0.000 0.436 73 M N 5.122 124.662 119.600 -0.100 0.000 2.268 73 M HA 0.496 4.978 4.480 0.003 0.000 0.344 73 M C -1.100 175.169 176.300 -0.052 0.000 1.106 73 M CA -0.720 54.477 55.300 -0.170 0.000 1.010 73 M CB 1.927 34.089 32.600 -0.729 0.000 1.649 73 M HN 0.265 nan 8.290 nan 0.000 0.443 74 V N 4.298 124.332 119.914 0.200 0.000 2.444 74 V HA 0.717 4.838 4.120 0.003 0.000 0.294 74 V C -0.262 175.931 176.094 0.164 0.000 1.022 74 V CA -0.704 61.593 62.300 -0.004 0.000 0.850 74 V CB 1.602 33.192 31.823 -0.387 0.000 0.992 74 V HN 0.758 nan 8.190 nan 0.000 0.426 75 V N 1.884 121.810 119.914 0.021 0.000 3.156 75 V HA 0.737 4.858 4.120 0.003 0.000 0.310 75 V C -1.030 174.979 176.094 -0.143 0.000 1.234 75 V CA -0.889 61.438 62.300 0.044 0.000 1.065 75 V CB 2.281 34.136 31.823 0.053 0.000 1.088 75 V HN 0.814 nan 8.190 nan 0.000 0.451 76 H N -0.147 118.953 119.070 0.050 0.000 2.616 76 H HA 0.527 5.085 4.556 0.003 0.000 0.353 76 H C -0.180 175.157 175.328 0.014 0.000 1.170 76 H CA -0.282 55.792 56.048 0.043 0.000 1.212 76 H CB 1.475 31.260 29.762 0.039 0.000 1.653 76 H HN 0.908 nan 8.280 nan 0.000 0.537 77 Q N 1.425 121.307 119.800 0.138 0.000 2.304 77 Q HA -0.117 4.224 4.340 0.003 0.000 0.301 77 Q C -0.357 175.655 176.000 0.020 0.000 1.063 77 Q CA 0.704 56.548 55.803 0.068 0.000 0.947 77 Q CB 0.202 28.994 28.738 0.089 0.000 1.201 77 Q HN 0.769 nan 8.270 nan 0.000 0.389 78 D N 1.519 121.880 120.400 -0.065 0.000 2.911 78 D HA -0.165 4.477 4.640 0.003 0.000 0.199 78 D C -0.808 175.355 176.300 -0.228 0.000 1.041 78 D CA 1.105 55.015 54.000 -0.149 0.000 1.013 78 D CB -0.541 40.217 40.800 -0.071 0.000 1.093 78 D HN 0.588 nan 8.370 nan 0.000 0.431 79 D N -0.843 119.463 120.400 -0.157 0.000 2.383 79 D HA 0.310 4.952 4.640 0.003 0.000 0.248 79 D C 0.291 176.392 176.300 -0.332 0.000 1.170 79 D CA 0.164 54.100 54.000 -0.107 0.000 0.977 79 D CB 0.324 41.121 40.800 -0.005 0.000 1.120 79 D HN 0.011 nan 8.370 nan 0.000 0.481 80 Y N 0.013 120.222 120.300 -0.151 0.000 2.377 80 Y HA 0.413 4.965 4.550 0.003 0.000 0.339 80 Y C 0.059 175.768 175.900 -0.319 0.000 1.011 80 Y CA -0.816 57.133 58.100 -0.252 0.000 1.093 80 Y CB 1.447 39.804 38.460 -0.172 0.000 1.201 80 Y HN 0.097 nan 8.280 nan 0.000 0.455 81 L N 3.629 124.568 121.223 -0.473 0.000 2.287 81 L HA 0.509 4.851 4.340 0.003 0.000 0.287 81 L C -0.675 176.000 176.870 -0.325 0.000 1.022 81 L CA -0.408 54.177 54.840 -0.425 0.000 0.814 81 L CB 1.044 42.610 42.059 -0.820 0.000 1.217 81 L HN 0.706 nan 8.230 nan 0.000 0.420 82 E N 5.849 125.991 120.200 -0.098 0.000 2.145 82 E HA 0.293 4.645 4.350 0.003 0.000 0.262 82 E C -1.701 174.922 176.600 0.038 0.000 0.883 82 E CA -0.637 55.735 56.400 -0.047 0.000 0.748 82 E CB 1.470 31.142 29.700 -0.048 0.000 1.140 82 E HN 0.514 nan 8.360 nan 0.000 0.417 83 L N 4.540 125.799 121.223 0.061 0.000 2.313 83 L HA 0.490 4.832 4.340 0.003 0.000 0.283 83 L C -0.917 176.013 176.870 0.100 0.000 1.013 83 L CA -0.253 54.662 54.840 0.125 0.000 0.816 83 L CB 1.779 43.938 42.059 0.167 0.000 1.236 83 L HN 0.524 nan 8.230 nan 0.000 0.419 84 T N 6.228 120.838 114.554 0.092 0.000 2.733 84 T HA 0.381 4.733 4.350 0.003 0.000 0.294 84 T C -0.288 174.465 174.700 0.087 0.000 0.956 84 T CA -0.219 61.926 62.100 0.074 0.000 0.987 84 T CB 0.971 69.871 68.868 0.053 0.000 0.920 84 T HN 0.392 nan 8.240 nan 0.000 0.470 85 L N 5.747 127.026 121.223 0.093 0.000 2.287 85 L HA 0.640 4.982 4.340 0.003 0.000 0.287 85 L C -1.016 175.913 176.870 0.099 0.000 1.022 85 L CA -0.492 54.413 54.840 0.108 0.000 0.814 85 L CB 0.719 42.855 42.059 0.129 0.000 1.217 85 L HN 0.594 nan 8.230 nan 0.000 0.420 86 I N 4.572 125.200 120.570 0.097 0.000 2.406 86 I HA 0.383 4.555 4.170 0.003 0.000 0.290 86 I C -0.508 175.659 176.117 0.084 0.000 0.999 86 I CA -0.563 60.786 61.300 0.082 0.000 1.124 86 I CB 1.685 39.725 38.000 0.067 0.000 1.289 86 I HN 0.540 nan 8.210 nan 0.000 0.441 87 N N 8.301 127.055 118.700 0.089 0.000 2.564 87 N HA 0.432 5.174 4.740 0.003 0.000 0.248 87 N C -2.769 172.790 175.510 0.083 0.000 0.986 87 N CA -2.207 50.906 53.050 0.105 0.000 0.921 87 N CB 1.312 39.896 38.487 0.160 0.000 1.136 87 N HN 0.126 nan 8.380 nan 0.000 0.509 88 P HA 0.028 nan 4.420 nan 0.000 0.267 88 P C 0.535 177.867 177.300 0.053 0.000 1.200 88 P CA 0.052 63.184 63.100 0.053 0.000 0.772 88 P CB 0.504 32.231 31.700 0.044 0.000 0.855 89 E N 0.580 120.806 120.200 0.042 0.000 2.333 89 E HA -0.172 4.179 4.350 0.003 0.000 0.198 89 E C 0.780 177.402 176.600 0.036 0.000 1.007 89 E CA 1.535 57.957 56.400 0.037 0.000 0.845 89 E CB -0.918 28.800 29.700 0.030 0.000 0.766 89 E HN 0.483 nan 8.360 nan 0.000 0.507 90 T N -1.522 113.055 114.554 0.038 0.000 3.085 90 T HA 0.006 4.358 4.350 0.003 0.000 0.263 90 T C 0.835 175.561 174.700 0.043 0.000 1.127 90 T CA -0.098 62.024 62.100 0.037 0.000 1.103 90 T CB -0.149 68.739 68.868 0.034 0.000 0.921 90 T HN -0.044 nan 8.240 nan 0.000 0.510 91 N N 2.156 120.889 118.700 0.055 0.000 2.424 91 N HA 0.259 5.001 4.740 0.003 0.000 0.257 91 N C 1.327 176.869 175.510 0.053 0.000 1.250 91 N CA 0.483 53.576 53.050 0.071 0.000 0.946 91 N CB 1.419 39.980 38.487 0.122 0.000 1.175 91 N HN 0.468 nan 8.380 nan 0.000 0.477 92 T N -2.709 111.871 114.554 0.044 0.000 3.010 92 T HA 0.372 4.724 4.350 0.003 0.000 0.257 92 T C 0.546 175.238 174.700 -0.013 0.000 1.020 92 T CA 0.059 62.170 62.100 0.018 0.000 0.938 92 T CB -0.012 68.868 68.868 0.020 0.000 1.049 92 T HN 0.220 nan 8.240 nan 0.000 0.522 93 L N 1.299 122.482 121.223 -0.067 0.000 2.333 93 L HA 0.630 4.972 4.340 0.003 0.000 0.263 93 L C -0.059 176.598 176.870 -0.355 0.000 1.014 93 L CA -1.433 53.297 54.840 -0.183 0.000 0.820 93 L CB 2.192 44.116 42.059 -0.225 0.000 1.352 93 L HN 0.125 nan 8.230 nan 0.000 0.421 94 M N 1.880 121.329 119.600 -0.251 0.000 2.233 94 M HA 0.321 4.803 4.480 0.003 0.000 0.350 94 M C -1.115 174.988 176.300 -0.328 0.000 1.176 94 M CA 0.439 55.626 55.300 -0.188 0.000 1.150 94 M CB 0.291 32.846 32.600 -0.076 0.000 1.530 94 M HN 0.549 nan 8.290 nan 0.000 0.459 95 H N 2.543 121.647 119.070 0.055 0.000 2.977 95 H HA 0.592 5.150 4.556 0.003 0.000 0.350 95 H C -0.988 174.363 175.328 0.038 0.000 1.238 95 H CA -0.694 55.380 56.048 0.043 0.000 1.124 95 H CB 1.894 31.682 29.762 0.043 0.000 1.866 95 H HN 0.801 nan 8.280 nan 0.000 0.550 96 N N 0.334 119.150 118.700 0.195 0.000 3.364 96 N HA 0.399 5.141 4.740 0.003 0.000 0.294 96 N C -1.490 174.125 175.510 0.174 0.000 1.562 96 N CA -0.695 52.441 53.050 0.142 0.000 0.862 96 N CB 1.949 40.480 38.487 0.074 0.000 1.691 96 N HN 0.634 nan 8.380 nan 0.000 0.572 97 I N -0.606 120.018 120.570 0.090 0.000 2.692 97 I HA 0.364 4.536 4.170 0.003 0.000 0.293 97 I C -1.895 174.139 176.117 -0.139 0.000 1.200 97 I CA -0.495 60.789 61.300 -0.026 0.000 1.036 97 I CB 1.964 39.849 38.000 -0.192 0.000 1.258 97 I HN 0.659 nan 8.210 nan 0.000 0.421 98 D N 6.939 127.166 120.400 -0.288 0.000 2.481 98 D HA 0.361 5.003 4.640 0.003 0.000 0.246 98 D C -1.629 174.480 176.300 -0.319 0.000 1.109 98 D CA -0.050 53.797 54.000 -0.255 0.000 0.845 98 D CB 0.884 41.485 40.800 -0.331 0.000 1.160 98 D HN 0.182 nan 8.370 nan 0.000 0.534 99 F N 2.648 122.485 119.950 -0.189 0.000 2.405 99 F HA 0.280 4.809 4.527 0.003 0.000 0.355 99 F C 1.812 177.548 175.800 -0.107 0.000 1.121 99 F CA -0.512 57.370 58.000 -0.197 0.000 1.112 99 F CB 1.293 40.008 39.000 -0.475 0.000 1.126 99 F HN 0.531 nan 8.300 nan 0.000 0.481 100 H N 1.868 120.973 119.070 0.058 0.000 2.521 100 H HA -0.064 4.494 4.556 0.003 0.000 0.286 100 H C 1.818 177.065 175.328 -0.134 0.000 1.034 100 H CA 0.549 56.638 56.048 0.069 0.000 1.278 100 H CB 0.479 30.390 29.762 0.249 0.000 1.386 100 H HN 0.762 nan 8.280 nan 0.000 0.567 101 A N 1.054 123.698 122.820 -0.294 0.000 2.119 101 A HA 0.265 4.586 4.320 0.003 0.000 0.216 101 A C 1.416 178.599 177.584 -0.668 0.000 1.152 101 A CA 0.481 51.950 52.037 -0.946 0.000 0.708 101 A CB -0.005 18.541 19.000 -0.756 0.000 0.805 101 A HN 0.306 nan 8.150 nan 0.000 0.460 102 A N -0.595 121.797 122.820 -0.713 0.000 2.286 102 A HA 0.586 4.908 4.320 0.003 0.000 0.286 102 A C 0.002 177.393 177.584 -0.322 0.000 1.097 102 A CA -0.093 51.496 52.037 -0.746 0.000 0.821 102 A CB 0.294 18.620 19.000 -1.124 0.000 1.076 102 A HN 0.170 nan 8.150 nan 0.000 0.490 103 T N 0.858 115.291 114.554 -0.203 0.000 2.809 103 T HA 0.668 5.019 4.350 0.003 0.000 0.296 103 T C 0.102 174.765 174.700 -0.061 0.000 1.015 103 T CA 0.532 62.573 62.100 -0.099 0.000 0.954 103 T CB 0.749 69.583 68.868 -0.057 0.000 0.950 103 T HN 2.110 nan 8.240 nan 0.000 0.450 104 G N 1.923 110.693 108.800 -0.050 0.000 2.459 104 G HA2 0.432 4.394 3.960 0.003 0.000 0.685 104 G HA3 0.432 4.394 3.960 0.003 0.000 0.685 104 G C 0.130 175.018 174.900 -0.020 0.000 1.303 104 G CA -0.334 44.752 45.100 -0.023 0.000 0.907 104 G HN 1.610 nan 8.290 nan 0.000 0.632 105 A N -0.498 122.319 122.820 -0.004 0.000 2.550 105 A HA 0.091 4.413 4.320 0.003 0.000 0.298 105 A C 1.518 179.104 177.584 0.002 0.000 1.485 105 A CA 1.841 53.880 52.037 0.004 0.000 0.780 105 A CB -1.842 17.167 19.000 0.014 0.000 1.045 105 A HN 2.516 nan 8.150 nan 0.000 0.423 106 L N -3.747 117.475 121.223 -0.003 0.000 3.717 106 L HA -0.267 4.075 4.340 0.003 0.000 0.414 106 L C 1.515 178.380 176.870 -0.008 0.000 1.228 106 L CA 0.684 55.524 54.840 0.000 0.000 0.918 106 L CB -2.116 39.950 42.059 0.013 0.000 1.865 106 L HN 2.314 nan 8.230 nan 0.000 0.922 107 G N -1.581 107.201 108.800 -0.030 0.000 2.148 107 G HA2 0.055 4.017 3.960 0.003 0.000 0.254 107 G HA3 0.055 4.017 3.960 0.003 0.000 0.254 107 G C 1.136 176.025 174.900 -0.018 0.000 0.981 107 G CA 0.661 45.731 45.100 -0.050 0.000 0.670 107 G HN 1.912 nan 8.290 nan 0.000 0.528 108 G N -1.900 106.902 108.800 0.002 0.000 2.195 108 G HA2 0.114 4.075 3.960 0.003 0.000 0.224 108 G HA3 0.114 4.075 3.960 0.003 0.000 0.224 108 G C 1.905 176.837 174.900 0.052 0.000 0.990 108 G CA 1.073 46.205 45.100 0.053 0.000 0.639 108 G HN 1.860 nan 8.290 nan 0.000 0.514 109 G N 0.703 109.516 108.800 0.021 0.000 2.422 109 G HA2 0.226 4.188 3.960 0.003 0.000 0.218 109 G HA3 0.226 4.188 3.960 0.003 0.000 0.218 109 G C 1.655 176.571 174.900 0.027 0.000 1.146 109 G CA 1.658 46.768 45.100 0.016 0.000 0.769 109 G HN 1.455 nan 8.290 nan 0.000 0.547 110 G N 0.004 108.819 108.800 0.025 0.000 2.744 110 G HA2 0.158 4.120 3.960 0.003 0.000 0.211 110 G HA3 0.158 4.120 3.960 0.003 0.000 0.211 110 G C 1.343 176.261 174.900 0.031 0.000 1.143 110 G CA 0.108 45.223 45.100 0.025 0.000 0.788 110 G HN 0.434 nan 8.290 nan 0.000 0.534 111 L N 0.536 121.783 121.223 0.040 0.000 2.766 111 L HA 0.208 4.550 4.340 0.003 0.000 0.242 111 L C 1.621 178.526 176.870 0.058 0.000 1.136 111 L CA 0.691 55.559 54.840 0.046 0.000 0.933 111 L CB 0.705 42.794 42.059 0.051 0.000 1.241 111 L HN 0.228 nan 8.230 nan 0.000 0.522 112 T N -4.977 109.615 114.554 0.064 0.000 3.288 112 T HA 0.212 4.564 4.350 0.003 0.000 0.293 112 T C 0.292 175.038 174.700 0.076 0.000 1.008 112 T CA -0.410 61.737 62.100 0.078 0.000 0.929 112 T CB -0.063 68.865 68.868 0.100 0.000 1.152 112 T HN 0.034 nan 8.240 nan 0.000 0.517 113 E N 2.683 122.917 120.200 0.057 0.000 2.081 113 E HA 0.309 4.661 4.350 0.003 0.000 0.270 113 E C 0.076 176.707 176.600 0.053 0.000 1.180 113 E CA -0.240 56.190 56.400 0.050 0.000 0.926 113 E CB 0.162 29.879 29.700 0.028 0.000 1.035 113 E HN 0.717 nan 8.360 nan 0.000 0.418 114 I N 0.509 121.123 120.570 0.073 0.000 2.406 114 I HA 0.417 4.589 4.170 0.003 0.000 0.290 114 I C -0.282 175.873 176.117 0.064 0.000 0.999 114 I CA -1.008 60.335 61.300 0.071 0.000 1.124 114 I CB 1.504 39.558 38.000 0.090 0.000 1.289 114 I HN 0.150 nan 8.210 nan 0.000 0.441 115 N N 5.919 124.644 118.700 0.042 0.000 2.424 115 N HA 0.355 5.097 4.740 0.003 0.000 0.257 115 N C -2.598 172.940 175.510 0.047 0.000 1.250 115 N CA -1.117 51.950 53.050 0.027 0.000 0.946 115 N CB 0.410 38.907 38.487 0.017 0.000 1.175 115 N HN 0.464 nan 8.380 nan 0.000 0.477 116 P HA 0.065 nan 4.420 nan 0.000 0.264 116 P C 0.350 177.677 177.300 0.045 0.000 1.193 116 P CA 0.872 64.005 63.100 0.055 0.000 0.763 116 P CB 0.553 32.278 31.700 0.042 0.000 0.810 117 G N 1.529 110.358 108.800 0.050 0.000 2.159 117 G HA2 -0.174 3.788 3.960 0.003 0.000 0.227 117 G HA3 -0.174 3.788 3.960 0.003 0.000 0.227 117 G C -0.123 174.802 174.900 0.041 0.000 0.986 117 G CA -0.390 44.734 45.100 0.040 0.000 0.651 117 G HN 0.528 nan 8.290 nan 0.000 0.523 118 E N -0.253 119.977 120.200 0.050 0.000 2.359 118 E HA 0.662 5.014 4.350 0.003 0.000 0.266 118 E C -0.122 176.512 176.600 0.058 0.000 0.920 118 E CA -0.926 55.504 56.400 0.049 0.000 0.788 118 E CB 1.824 31.552 29.700 0.047 0.000 1.279 118 E HN 0.440 nan 8.360 nan 0.000 0.438 119 K N -0.367 120.065 120.400 0.053 0.000 2.480 119 K HA 0.738 5.060 4.320 0.003 0.000 0.258 119 K C -1.090 175.544 176.600 0.057 0.000 0.990 119 K CA -0.717 55.605 56.287 0.059 0.000 0.857 119 K CB 2.478 35.008 32.500 0.051 0.000 1.384 119 K HN 0.412 nan 8.250 nan 0.000 0.446 120 T N 0.528 115.120 114.554 0.064 0.000 2.853 120 T HA 0.537 4.889 4.350 0.003 0.000 0.311 120 T C -1.717 173.022 174.700 0.065 0.000 1.307 120 T CA -0.808 61.328 62.100 0.061 0.000 1.019 120 T CB 1.013 69.923 68.868 0.070 0.000 1.264 120 T HN 0.582 nan 8.240 nan 0.000 0.497 121 I N 3.593 124.197 120.570 0.057 0.000 2.466 121 I HA 0.561 4.733 4.170 0.003 0.000 0.289 121 I C -1.124 175.030 176.117 0.062 0.000 1.026 121 I CA -0.980 60.353 61.300 0.055 0.000 1.078 121 I CB 1.910 39.930 38.000 0.033 0.000 1.249 121 I HN 0.430 nan 8.210 nan 0.000 0.429 122 L N 7.155 128.427 121.223 0.082 0.000 2.346 122 L HA 0.634 4.976 4.340 0.003 0.000 0.274 122 L C -0.690 176.224 176.870 0.072 0.000 1.007 122 L CA -0.214 54.684 54.840 0.097 0.000 0.818 122 L CB 1.683 43.836 42.059 0.157 0.000 1.284 122 L HN 0.605 nan 8.230 nan 0.000 0.424 123 R N 4.239 124.782 120.500 0.073 0.000 2.561 123 R HA 0.682 5.024 4.340 0.003 0.000 0.297 123 R C -1.908 174.467 176.300 0.125 0.000 0.969 123 R CA -0.560 55.561 56.100 0.034 0.000 0.879 123 R CB 1.382 31.695 30.300 0.021 0.000 1.178 123 R HN 0.662 nan 8.270 nan 0.000 0.445 124 F N 0.704 120.626 119.950 -0.047 0.000 2.631 124 F HA 0.488 5.017 4.527 0.003 0.000 0.308 124 F C -1.422 174.307 175.800 -0.117 0.000 1.097 124 F CA -1.204 56.748 58.000 -0.081 0.000 0.952 124 F CB 1.360 40.248 39.000 -0.186 0.000 1.307 124 F HN 0.295 nan 8.300 nan 0.000 0.450 125 K N 2.406 122.806 120.400 -0.001 0.000 2.258 125 K HA 0.683 5.005 4.320 0.003 0.000 0.284 125 K C -0.405 176.126 176.600 -0.114 0.000 1.051 125 K CA -0.531 55.540 56.287 -0.361 0.000 0.923 125 K CB 1.211 33.476 32.500 -0.392 0.000 1.046 125 K HN 0.940 nan 8.250 nan 0.000 0.474 126 A N 3.921 126.592 122.820 -0.247 0.000 2.915 126 A HA 0.075 4.397 4.320 0.003 0.000 0.292 126 A C 1.024 178.560 177.584 -0.080 0.000 1.632 126 A CA -0.339 51.654 52.037 -0.073 0.000 1.337 126 A CB -0.569 18.354 19.000 -0.129 0.000 1.111 126 A HN 0.917 nan 8.150 nan 0.000 0.569 127 T N -1.030 113.489 114.554 -0.057 0.000 3.055 127 T HA 0.099 4.451 4.350 0.003 0.000 0.265 127 T C 0.630 175.335 174.700 0.008 0.000 1.111 127 T CA 0.834 62.910 62.100 -0.040 0.000 1.118 127 T CB -0.155 68.692 68.868 -0.034 0.000 0.909 127 T HN 0.521 nan 8.240 nan 0.000 0.501 128 K N 2.550 122.964 120.400 0.023 0.000 2.345 128 K HA 0.460 4.781 4.320 0.003 0.000 0.255 128 K C -3.001 173.733 176.600 0.224 0.000 0.934 128 K CA -2.491 53.871 56.287 0.124 0.000 0.801 128 K CB 2.194 34.801 32.500 0.179 0.000 1.137 128 K HN 0.075 nan 8.250 nan 0.000 0.424 129 P HA 0.283 nan 4.420 nan 0.000 0.279 129 P C -0.167 177.176 177.300 0.071 0.000 1.239 129 P CA 0.042 63.287 63.100 0.243 0.000 0.789 129 P CB 1.455 33.317 31.700 0.270 0.000 0.933 130 G N 0.780 109.508 108.800 -0.120 0.000 2.369 130 G HA2 0.284 4.246 3.960 0.003 0.000 0.293 130 G HA3 0.284 4.246 3.960 0.003 0.000 0.293 130 G C -1.160 173.413 174.900 -0.546 0.000 1.301 130 G CA -0.345 44.125 45.100 -1.050 0.000 0.913 130 G HN 0.506 nan 8.290 nan 0.000 0.540 131 V N -2.005 117.478 119.914 -0.718 0.000 2.472 131 V HA 0.927 5.049 4.120 0.003 0.000 0.290 131 V C -0.484 175.363 176.094 -0.412 0.000 1.037 131 V CA -0.952 61.176 62.300 -0.286 0.000 0.908 131 V CB 0.872 32.581 31.823 -0.190 0.000 0.985 131 V HN 0.803 nan 8.190 nan 0.000 0.454 132 F N 1.744 121.663 119.950 -0.052 0.000 2.588 132 F HA 0.725 5.254 4.527 0.003 0.000 0.314 132 F C 0.120 175.908 175.800 -0.020 0.000 1.069 132 F CA -1.021 56.988 58.000 0.015 0.000 0.931 132 F CB 2.150 41.200 39.000 0.082 0.000 1.260 132 F HN 0.401 nan 8.300 nan 0.000 0.465 133 V N 1.892 121.881 119.914 0.125 0.000 2.785 133 V HA 0.319 4.440 4.120 0.003 0.000 0.300 133 V C -0.989 174.991 176.094 -0.190 0.000 1.062 133 V CA -0.456 61.764 62.300 -0.133 0.000 1.029 133 V CB 1.285 32.962 31.823 -0.244 0.000 1.024 133 V HN 0.647 nan 8.190 nan 0.000 0.477 134 Y N 2.261 122.417 120.300 -0.240 0.000 2.512 134 Y HA 0.876 5.427 4.550 0.003 0.000 0.348 134 Y C -0.661 175.095 175.900 -0.240 0.000 0.990 134 Y CA -1.514 56.330 58.100 -0.426 0.000 1.033 134 Y CB 1.280 39.291 38.460 -0.748 0.000 1.259 134 Y HN 0.872 nan 8.280 nan 0.000 0.461 135 H N 0.136 119.203 119.070 -0.005 0.000 3.003 135 H HA 0.527 5.085 4.556 0.003 0.000 0.327 135 H C -1.528 173.945 175.328 0.241 0.000 1.353 135 H CA -1.465 54.681 56.048 0.164 0.000 1.142 135 H CB 0.846 30.631 29.762 0.038 0.000 1.864 135 H HN 1.114 nan 8.280 nan 0.000 0.529 136 C N 1.727 121.284 119.300 0.428 0.000 2.605 136 C HA 0.793 5.255 4.460 0.003 0.000 0.404 136 C C 0.657 175.797 174.990 0.251 0.000 1.284 136 C CA 0.640 59.827 59.018 0.280 0.000 2.199 136 C CB -0.924 26.939 27.740 0.206 0.000 2.647 136 C HN 0.978 nan 8.230 nan 0.000 0.604 137 A N 6.425 129.309 122.820 0.106 0.000 3.422 137 A HA 0.518 4.840 4.320 0.003 0.000 0.271 137 A C -2.972 174.612 177.584 -0.000 0.000 1.104 137 A CA -0.679 51.419 52.037 0.102 0.000 0.899 137 A CB 0.232 19.311 19.000 0.132 0.000 1.309 137 A HN 0.710 nan 8.150 nan 0.000 0.580 138 P HA 0.370 nan 4.420 nan 0.000 0.282 138 P C -2.664 174.603 177.300 -0.055 0.000 1.274 138 P CA -1.144 61.873 63.100 -0.138 0.000 0.770 138 P CB 0.349 31.840 31.700 -0.348 0.000 0.867 139 P HA -0.053 nan 4.420 nan 0.000 0.259 139 P C 1.135 178.447 177.300 0.019 0.000 1.163 139 P CA 1.694 64.801 63.100 0.012 0.000 0.760 139 P CB -0.038 31.668 31.700 0.010 0.000 0.762 140 G N 2.954 111.780 108.800 0.044 0.000 2.176 140 G HA2 -0.285 3.677 3.960 0.003 0.000 0.253 140 G HA3 -0.285 3.677 3.960 0.003 0.000 0.253 140 G C 0.399 175.367 174.900 0.112 0.000 0.979 140 G CA 0.308 45.443 45.100 0.058 0.000 0.641 140 G HN 0.538 nan 8.290 nan 0.000 0.530 141 M N 0.091 119.773 119.600 0.136 0.000 3.340 141 M HA 0.239 4.721 4.480 0.003 0.000 0.471 141 M C 1.611 178.076 176.300 0.274 0.000 1.550 141 M CA -0.165 55.312 55.300 0.295 0.000 0.754 141 M CB 0.798 33.624 32.600 0.378 0.000 1.485 141 M HN -0.019 nan 8.290 nan 0.000 0.530 142 V N 1.488 121.503 119.914 0.169 0.000 2.231 142 V HA -0.176 3.946 4.120 0.003 0.000 0.248 142 V C -0.486 175.730 176.094 0.203 0.000 1.054 142 V CA 2.273 64.670 62.300 0.161 0.000 1.015 142 V CB -1.738 30.169 31.823 0.139 0.000 0.638 142 V HN 0.303 nan 8.190 nan 0.000 0.444 143 P HA -0.196 nan 4.420 nan 0.000 0.215 143 P C 1.368 178.806 177.300 0.230 0.000 1.153 143 P CA 1.649 64.831 63.100 0.137 0.000 0.853 143 P CB -0.177 31.565 31.700 0.070 0.000 0.788 144 W N 0.417 121.792 121.300 0.124 0.000 2.335 144 W HA -0.180 4.482 4.660 0.003 0.000 0.311 144 W C 2.429 179.066 176.519 0.197 0.000 1.213 144 W CA 1.674 59.109 57.345 0.149 0.000 1.274 144 W CB -1.353 28.264 29.460 0.261 0.000 1.148 144 W HN 0.137 nan 8.180 nan 0.000 0.498 145 H N -1.488 117.590 119.070 0.014 0.000 2.357 145 H HA -0.137 4.421 4.556 0.003 0.000 0.301 145 H C 2.199 177.487 175.328 -0.065 0.000 1.082 145 H CA 1.916 57.885 56.048 -0.132 0.000 1.342 145 H CB -0.479 29.285 29.762 0.004 0.000 1.389 145 H HN -0.013 nan 8.280 nan 0.000 0.511 146 V N 1.340 121.343 119.914 0.150 0.000 2.295 146 V HA -0.200 3.922 4.120 0.003 0.000 0.246 146 V C 2.702 178.803 176.094 0.012 0.000 1.049 146 V CA 1.738 64.078 62.300 0.066 0.000 1.024 146 V CB -0.466 31.355 31.823 -0.003 0.000 0.648 146 V HN 0.394 nan 8.190 nan 0.000 0.447 147 V N -2.844 117.098 119.914 0.048 0.000 3.510 147 V HA 0.087 4.209 4.120 0.003 0.000 0.270 147 V C 1.604 177.758 176.094 0.101 0.000 1.201 147 V CA 1.450 63.794 62.300 0.075 0.000 1.166 147 V CB -0.158 31.808 31.823 0.238 0.000 0.825 147 V HN 0.415 nan 8.190 nan 0.000 0.484 148 S N 0.778 116.492 115.700 0.022 0.000 2.577 148 S HA 0.493 4.965 4.470 0.003 0.000 0.219 148 S C 1.553 176.206 174.600 0.089 0.000 0.962 148 S CA 0.640 58.865 58.200 0.042 0.000 0.921 148 S CB 0.285 63.311 63.200 -0.290 0.000 0.789 148 S HN 1.311 nan 8.310 nan 0.000 0.497 149 G N 1.553 110.366 108.800 0.022 0.000 2.159 149 G HA2 -0.244 3.718 3.960 0.003 0.000 0.227 149 G HA3 -0.244 3.718 3.960 0.003 0.000 0.227 149 G C 0.203 175.097 174.900 -0.011 0.000 0.986 149 G CA -0.025 45.077 45.100 0.003 0.000 0.651 149 G HN 0.480 nan 8.290 nan 0.000 0.523 150 M N 1.724 121.302 119.600 -0.038 0.000 3.586 150 M HA 0.400 4.882 4.480 0.003 0.000 0.225 150 M C 0.333 176.768 176.300 0.225 0.000 1.428 150 M CA 0.197 55.463 55.300 -0.056 0.000 1.613 150 M CB -0.678 31.785 32.600 -0.229 0.000 1.063 150 M HN 0.582 nan 8.290 nan 0.000 0.593 151 N N -0.213 118.634 118.700 0.246 0.000 2.823 151 N HA 0.889 5.630 4.740 0.003 0.000 0.251 151 N C -0.758 174.660 175.510 -0.155 0.000 1.392 151 N CA -0.928 52.195 53.050 0.121 0.000 0.864 151 N CB 1.408 39.908 38.487 0.020 0.000 1.481 151 N HN 0.166 nan 8.380 nan 0.000 0.508 152 G N -0.941 107.399 108.800 -0.767 0.000 2.677 152 G HA2 0.874 4.835 3.960 0.003 0.000 0.283 152 G HA3 0.874 4.835 3.960 0.003 0.000 0.283 152 G C -1.822 172.532 174.900 -0.910 0.000 1.221 152 G CA -0.282 44.311 45.100 -0.844 0.000 0.851 152 G HN 1.070 nan 8.290 nan 0.000 0.504 153 A N -0.976 121.384 122.820 -0.766 0.000 2.610 153 A HA 0.817 5.139 4.320 0.003 0.000 0.291 153 A C -1.197 176.306 177.584 -0.136 0.000 1.086 153 A CA -0.113 51.694 52.037 -0.382 0.000 0.677 153 A CB 1.274 20.056 19.000 -0.363 0.000 1.278 153 A HN 2.009 nan 8.150 nan 0.000 0.414 154 I N -1.674 118.928 120.570 0.054 0.000 2.828 154 I HA 0.837 5.009 4.170 0.003 0.000 0.302 154 I C -0.771 175.382 176.117 0.061 0.000 1.101 154 I CA -0.976 60.369 61.300 0.074 0.000 1.031 154 I CB 2.225 40.348 38.000 0.205 0.000 1.231 154 I HN 0.775 nan 8.210 nan 0.000 0.427 155 M N 5.963 125.557 119.600 -0.009 0.000 2.181 155 M HA 0.578 5.060 4.480 0.003 0.000 0.323 155 M C -1.829 174.495 176.300 0.039 0.000 1.004 155 M CA -0.680 54.630 55.300 0.017 0.000 0.941 155 M CB 1.680 34.237 32.600 -0.071 0.000 1.579 155 M HN 0.564 nan 8.290 nan 0.000 0.427 156 V N 6.916 126.914 119.914 0.141 0.000 2.294 156 V HA 0.350 4.472 4.120 0.003 0.000 0.272 156 V C -0.049 176.137 176.094 0.154 0.000 1.027 156 V CA -0.573 61.791 62.300 0.107 0.000 0.823 156 V CB 0.765 32.688 31.823 0.167 0.000 1.030 156 V HN 0.837 nan 8.190 nan 0.000 0.457 157 L N 7.096 128.302 121.223 -0.028 0.000 2.395 157 L HA 0.418 4.760 4.340 0.003 0.000 0.269 157 L C -2.122 174.799 176.870 0.085 0.000 1.133 157 L CA -1.639 53.186 54.840 -0.026 0.000 0.812 157 L CB 1.465 43.369 42.059 -0.258 0.000 1.125 157 L HN 0.377 nan 8.230 nan 0.000 0.452 158 P HA 0.111 nan 4.420 nan 0.000 0.272 158 P C -0.060 177.375 177.300 0.225 0.000 1.223 158 P CA -0.473 62.719 63.100 0.153 0.000 0.784 158 P CB 0.505 32.272 31.700 0.111 0.000 0.923 159 R N 2.247 122.855 120.500 0.179 0.000 2.127 159 R HA -0.143 4.198 4.340 0.003 0.000 0.238 159 R C 1.294 177.634 176.300 0.068 0.000 1.134 159 R CA 1.414 57.586 56.100 0.119 0.000 0.975 159 R CB -0.740 29.586 30.300 0.043 0.000 0.865 159 R HN 0.638 nan 8.270 nan 0.000 0.447 160 E N 0.731 120.989 120.200 0.097 0.000 2.444 160 E HA 0.143 4.494 4.350 0.003 0.000 0.191 160 E C 0.528 177.194 176.600 0.110 0.000 1.041 160 E CA 0.451 56.917 56.400 0.111 0.000 0.883 160 E CB -0.088 29.702 29.700 0.150 0.000 1.024 160 E HN 0.248 nan 8.360 nan 0.000 0.470 161 G N 1.217 110.056 108.800 0.066 0.000 2.828 161 G HA2 -0.254 3.708 3.960 0.003 0.000 0.463 161 G HA3 -0.254 3.708 3.960 0.003 0.000 0.463 161 G C -0.387 174.404 174.900 -0.181 0.000 1.394 161 G CA -0.260 44.804 45.100 -0.060 0.000 0.862 161 G HN 0.237 nan 8.290 nan 0.000 0.540 162 L N 0.448 121.471 121.223 -0.334 0.000 2.452 162 L HA 0.579 4.921 4.340 0.003 0.000 0.267 162 L C 0.748 177.310 176.870 -0.512 0.000 1.188 162 L CA -0.094 54.488 54.840 -0.430 0.000 0.821 162 L CB 0.705 42.491 42.059 -0.456 0.000 1.102 162 L HN 0.712 nan 8.230 nan 0.000 0.470 163 H N -1.103 117.897 119.070 -0.117 0.000 3.012 163 H HA 0.238 4.796 4.556 0.003 0.000 0.367 163 H C -0.766 174.553 175.328 -0.015 0.000 1.211 163 H CA -0.872 55.128 56.048 -0.080 0.000 1.139 163 H CB 1.570 31.306 29.762 -0.044 0.000 1.838 163 H HN 0.673 nan 8.280 nan 0.000 0.550 164 D N 0.395 120.782 120.400 -0.022 0.000 2.399 164 D HA 0.121 4.763 4.640 0.003 0.000 0.288 164 D C 1.663 177.978 176.300 0.025 0.000 1.197 164 D CA 0.066 53.997 54.000 -0.115 0.000 1.081 164 D CB -0.392 40.222 40.800 -0.309 0.000 1.139 164 D HN 0.596 nan 8.370 nan 0.000 0.554 165 G N -0.864 107.941 108.800 0.008 0.000 2.453 165 G HA2 -0.246 3.716 3.960 0.003 0.000 0.215 165 G HA3 -0.246 3.716 3.960 0.003 0.000 0.215 165 G C 0.822 175.737 174.900 0.024 0.000 1.201 165 G CA 0.759 45.876 45.100 0.027 0.000 0.784 165 G HN 0.523 nan 8.290 nan 0.000 0.545 166 K N 1.036 121.446 120.400 0.016 0.000 2.535 166 K HA 0.391 4.712 4.320 0.003 0.000 0.242 166 K C 1.108 177.711 176.600 0.006 0.000 1.210 166 K CA 0.290 56.582 56.287 0.008 0.000 1.178 166 K CB -0.523 31.980 32.500 0.006 0.000 1.778 166 K HN 0.282 nan 8.250 nan 0.000 0.372 167 G N 2.400 111.199 108.800 -0.001 0.000 2.352 167 G HA2 -0.346 3.616 3.960 0.003 0.000 0.295 167 G HA3 -0.346 3.616 3.960 0.003 0.000 0.295 167 G C -0.374 174.601 174.900 0.126 0.000 0.991 167 G CA 0.616 45.702 45.100 -0.023 0.000 0.796 167 G HN 0.531 nan 8.290 nan 0.000 0.511 168 K N 0.506 120.972 120.400 0.111 0.000 2.248 168 K HA 0.594 4.916 4.320 0.003 0.000 0.281 168 K C 0.766 177.383 176.600 0.028 0.000 1.054 168 K CA 0.003 56.332 56.287 0.070 0.000 0.903 168 K CB 1.368 33.859 32.500 -0.015 0.000 1.077 168 K HN 0.376 nan 8.250 nan 0.000 0.474 169 A N 4.271 127.070 122.820 -0.035 0.000 2.511 169 A HA 0.149 4.471 4.320 0.003 0.000 0.242 169 A C -0.223 177.159 177.584 -0.336 0.000 1.069 169 A CA -0.013 51.785 52.037 -0.400 0.000 0.763 169 A CB -0.078 18.742 19.000 -0.300 0.000 1.001 169 A HN 0.712 nan 8.150 nan 0.000 0.498 170 L N 3.164 124.131 121.223 -0.426 0.000 2.318 170 L HA 0.345 4.687 4.340 0.003 0.000 0.277 170 L C -0.245 176.536 176.870 -0.148 0.000 1.008 170 L CA -0.205 54.384 54.840 -0.418 0.000 0.846 170 L CB 1.779 43.365 42.059 -0.788 0.000 1.220 170 L HN 0.696 nan 8.230 nan 0.000 0.423 171 T N 1.989 116.558 114.554 0.025 0.000 2.758 171 T HA 0.419 4.771 4.350 0.003 0.000 0.285 171 T C -0.538 174.291 174.700 0.216 0.000 0.981 171 T CA -0.377 61.728 62.100 0.009 0.000 0.965 171 T CB 0.445 69.265 68.868 -0.080 0.000 0.927 171 T HN 0.281 nan 8.240 nan 0.000 0.448 172 Y N 0.747 121.174 120.300 0.212 0.000 2.320 172 Y HA 0.532 5.083 4.550 0.003 0.000 0.324 172 Y C 0.623 176.521 175.900 -0.004 0.000 1.190 172 Y CA -1.282 56.853 58.100 0.057 0.000 1.215 172 Y CB 0.553 39.009 38.460 -0.006 0.000 1.221 172 Y HN 0.402 nan 8.280 nan 0.000 0.486 173 D N 1.514 121.991 120.400 0.128 0.000 2.240 173 D HA 0.057 4.699 4.640 0.003 0.000 0.206 173 D C -0.150 176.214 176.300 0.107 0.000 0.963 173 D CA 1.027 55.069 54.000 0.070 0.000 0.863 173 D CB 0.331 41.160 40.800 0.048 0.000 0.973 173 D HN 0.593 nan 8.370 nan 0.000 0.501 174 K N -0.022 120.466 120.400 0.145 0.000 2.512 174 K HA 0.602 4.924 4.320 0.003 0.000 0.263 174 K C -1.045 175.526 176.600 -0.049 0.000 0.966 174 K CA -0.684 55.621 56.287 0.030 0.000 0.851 174 K CB 3.299 35.783 32.500 -0.027 0.000 1.395 174 K HN -0.138 nan 8.250 nan 0.000 0.440 175 I N 1.499 121.920 120.570 -0.249 0.000 2.619 175 I HA 0.449 4.620 4.170 0.003 0.000 0.292 175 I C -1.894 173.967 176.117 -0.427 0.000 1.100 175 I CA -0.705 60.405 61.300 -0.316 0.000 1.043 175 I CB 1.295 39.111 38.000 -0.307 0.000 1.239 175 I HN 0.590 nan 8.210 nan 0.000 0.420 176 Y N 6.257 126.521 120.300 -0.060 0.000 2.477 176 Y HA 0.421 4.972 4.550 0.003 0.000 0.347 176 Y C -1.164 174.708 175.900 -0.046 0.000 0.981 176 Y CA -0.597 57.441 58.100 -0.103 0.000 1.033 176 Y CB 1.874 40.234 38.460 -0.168 0.000 1.245 176 Y HN 0.435 nan 8.280 nan 0.000 0.455 177 Y N 2.776 123.056 120.300 -0.033 0.000 2.345 177 Y HA 0.675 5.227 4.550 0.003 0.000 0.331 177 Y C -1.491 174.306 175.900 -0.172 0.000 0.959 177 Y CA -1.799 56.246 58.100 -0.092 0.000 1.204 177 Y CB 0.803 39.219 38.460 -0.074 0.000 1.135 177 Y HN 0.365 nan 8.280 nan 0.000 0.477 178 V N 6.450 126.052 119.914 -0.519 0.000 2.333 178 V HA 0.570 4.692 4.120 0.003 0.000 0.274 178 V C 0.478 176.003 176.094 -0.949 0.000 1.028 178 V CA -0.411 61.426 62.300 -0.772 0.000 0.851 178 V CB 1.117 32.448 31.823 -0.820 0.000 1.000 178 V HN 0.988 nan 8.190 nan 0.000 0.456 179 G N 3.554 111.813 108.800 -0.901 0.000 2.335 179 G HA2 0.550 4.511 3.960 0.003 0.000 0.314 179 G HA3 0.550 4.511 3.960 0.003 0.000 0.314 179 G C -0.583 174.155 174.900 -0.270 0.000 1.129 179 G CA -0.338 44.401 45.100 -0.602 0.000 0.912 179 G HN 0.703 nan 8.290 nan 0.000 0.443 180 E N 1.435 121.566 120.200 -0.115 0.000 2.175 180 E HA 0.436 4.788 4.350 0.003 0.000 0.278 180 E C -0.718 175.859 176.600 -0.038 0.000 0.969 180 E CA -0.658 55.804 56.400 0.103 0.000 0.796 180 E CB 1.282 31.205 29.700 0.372 0.000 1.104 180 E HN 0.364 nan 8.360 nan 0.000 0.395 181 Q N 3.450 123.169 119.800 -0.134 0.000 2.337 181 Q HA 0.216 4.558 4.340 0.003 0.000 0.270 181 Q C -1.798 173.944 176.000 -0.430 0.000 1.043 181 Q CA -0.801 54.794 55.803 -0.348 0.000 0.794 181 Q CB 1.420 29.808 28.738 -0.583 0.000 1.281 181 Q HN 0.558 nan 8.270 nan 0.000 0.446 182 D N 3.301 123.462 120.400 -0.399 0.000 2.280 182 D HA 0.318 4.960 4.640 0.003 0.000 0.236 182 D C -0.839 175.163 176.300 -0.497 0.000 1.082 182 D CA -0.237 53.550 54.000 -0.356 0.000 0.834 182 D CB 0.594 41.289 40.800 -0.174 0.000 1.100 182 D HN 0.234 nan 8.370 nan 0.000 0.486 183 F N 1.006 120.780 119.950 -0.293 0.000 2.470 183 F HA 0.364 4.893 4.527 0.003 0.000 0.329 183 F C -0.365 175.146 175.800 -0.482 0.000 1.072 183 F CA -0.959 56.906 58.000 -0.225 0.000 0.989 183 F CB 1.482 40.387 39.000 -0.157 0.000 1.193 183 F HN 0.218 nan 8.300 nan 0.000 0.481 184 Y N 1.624 122.107 120.300 0.305 0.000 2.749 184 Y HA 0.475 5.027 4.550 0.003 0.000 0.343 184 Y C -0.674 175.351 175.900 0.209 0.000 1.015 184 Y CA -0.962 57.267 58.100 0.215 0.000 1.270 184 Y CB 0.990 39.541 38.460 0.151 0.000 1.097 184 Y HN 0.140 nan 8.280 nan 0.000 0.571 185 V N 4.619 124.696 119.914 0.272 0.000 2.406 185 V HA 0.344 4.466 4.120 0.003 0.000 0.272 185 V C -2.126 174.198 176.094 0.384 0.000 1.043 185 V CA -2.220 60.224 62.300 0.240 0.000 0.915 185 V CB 1.028 32.829 31.823 -0.037 0.000 0.988 185 V HN 0.413 nan 8.190 nan 0.000 0.466 186 P HA 0.361 nan 4.420 nan 0.000 0.272 186 P C -0.471 177.011 177.300 0.304 0.000 1.230 186 P CA -0.287 62.996 63.100 0.305 0.000 0.788 186 P CB 0.646 32.534 31.700 0.313 0.000 0.949 187 R N 0.863 121.460 120.500 0.160 0.000 2.807 187 R HA 0.380 4.722 4.340 0.003 0.000 0.276 187 R C -0.336 175.976 176.300 0.020 0.000 0.979 187 R CA -0.843 55.278 56.100 0.035 0.000 0.928 187 R CB 1.301 31.543 30.300 -0.096 0.000 1.191 187 R HN 0.507 nan 8.270 nan 0.000 0.471 188 D N -0.240 120.151 120.400 -0.014 0.000 2.478 188 D HA -0.041 4.601 4.640 0.003 0.000 0.269 188 D C 0.788 177.075 176.300 -0.023 0.000 1.232 188 D CA -0.554 53.440 54.000 -0.011 0.000 1.059 188 D CB 0.388 41.175 40.800 -0.021 0.000 1.104 188 D HN 0.648 nan 8.370 nan 0.000 0.566 189 E N -0.697 119.493 120.200 -0.016 0.000 2.209 189 E HA -0.276 4.076 4.350 0.003 0.000 0.196 189 E C 0.959 177.541 176.600 -0.030 0.000 0.993 189 E CA 1.028 57.417 56.400 -0.019 0.000 0.819 189 E CB -0.504 29.188 29.700 -0.012 0.000 0.745 189 E HN 0.373 nan 8.360 nan 0.000 0.477 190 N N 0.472 119.149 118.700 -0.037 0.000 2.461 190 N HA 0.003 4.745 4.740 0.003 0.000 0.188 190 N C 0.666 176.135 175.510 -0.069 0.000 1.134 190 N CA 0.724 53.747 53.050 -0.045 0.000 0.878 190 N CB 0.706 39.169 38.487 -0.040 0.000 0.972 190 N HN 0.464 nan 8.380 nan 0.000 0.456 191 G N 1.428 110.175 108.800 -0.088 0.000 2.143 191 G HA2 -0.273 3.688 3.960 0.003 0.000 0.248 191 G HA3 -0.273 3.688 3.960 0.003 0.000 0.248 191 G C -0.116 174.649 174.900 -0.225 0.000 0.991 191 G CA 0.109 45.122 45.100 -0.145 0.000 0.689 191 G HN 0.280 nan 8.290 nan 0.000 0.522 192 K N -0.325 119.973 120.400 -0.170 0.000 2.159 192 K HA 0.534 4.856 4.320 0.003 0.000 0.266 192 K C -0.158 176.361 176.600 -0.135 0.000 0.975 192 K CA -0.938 55.251 56.287 -0.163 0.000 0.865 192 K CB 1.049 33.509 32.500 -0.066 0.000 1.087 192 K HN 0.135 nan 8.250 nan 0.000 0.446 193 Y N 1.983 122.291 120.300 0.013 0.000 2.497 193 Y HA -0.006 4.545 4.550 0.003 0.000 0.334 193 Y C 0.689 176.580 175.900 -0.015 0.000 1.199 193 Y CA 0.278 58.394 58.100 0.026 0.000 1.425 193 Y CB 0.357 38.845 38.460 0.047 0.000 1.291 193 Y HN 0.259 nan 8.280 nan 0.000 0.562 194 K N 3.264 123.757 120.400 0.155 0.000 2.098 194 K HA 0.458 4.780 4.320 0.003 0.000 0.261 194 K C -0.664 175.849 176.600 -0.145 0.000 0.987 194 K CA -0.925 55.323 56.287 -0.065 0.000 0.916 194 K CB 1.096 33.505 32.500 -0.152 0.000 1.039 194 K HN 0.497 nan 8.250 nan 0.000 0.455 195 K N 1.648 121.859 120.400 -0.315 0.000 2.318 195 K HA 0.400 4.722 4.320 0.003 0.000 0.249 195 K C -1.306 175.041 176.600 -0.422 0.000 0.942 195 K CA -0.747 55.415 56.287 -0.208 0.000 0.808 195 K CB 1.318 33.766 32.500 -0.086 0.000 1.189 195 K HN 0.385 nan 8.250 nan 0.000 0.428 196 Y N 0.125 120.544 120.300 0.198 0.000 2.536 196 Y HA 0.142 4.694 4.550 0.003 0.000 0.347 196 Y C 1.112 177.185 175.900 0.288 0.000 1.000 196 Y CA -0.853 57.375 58.100 0.214 0.000 1.051 196 Y CB 1.789 40.359 38.460 0.184 0.000 1.259 196 Y HN 0.612 nan 8.280 nan 0.000 0.468 197 E N 1.558 121.937 120.200 0.298 0.000 2.028 197 E HA 0.131 4.483 4.350 0.003 0.000 0.190 197 E C -0.067 176.649 176.600 0.193 0.000 0.984 197 E CA 1.191 57.717 56.400 0.210 0.000 0.800 197 E CB 0.142 29.916 29.700 0.124 0.000 0.758 197 E HN 0.636 nan 8.360 nan 0.000 0.448 198 A N -0.914 121.924 122.820 0.030 0.000 2.423 198 A HA 0.525 4.847 4.320 0.003 0.000 0.304 198 A C -2.151 175.151 177.584 -0.471 0.000 1.104 198 A CA -1.416 50.528 52.037 -0.156 0.000 0.757 198 A CB 0.973 19.952 19.000 -0.034 0.000 1.313 198 A HN -0.102 nan 8.150 nan 0.000 0.423 199 P HA -0.143 nan 4.420 nan 0.000 0.215 199 P C 1.660 179.023 177.300 0.104 0.000 1.157 199 P CA 2.301 65.240 63.100 -0.267 0.000 0.874 199 P CB 0.160 31.820 31.700 -0.066 0.000 0.790 200 G N -0.342 108.523 108.800 0.108 0.000 2.462 200 G HA2 -0.244 3.717 3.960 0.003 0.000 0.220 200 G HA3 -0.244 3.717 3.960 0.003 0.000 0.220 200 G C 1.168 176.026 174.900 -0.070 0.000 1.121 200 G CA 0.836 45.965 45.100 0.049 0.000 0.758 200 G HN 0.211 nan 8.290 nan 0.000 0.559 201 D N 0.912 121.266 120.400 -0.076 0.000 2.219 201 D HA -0.010 4.632 4.640 0.003 0.000 0.205 201 D C 2.597 178.719 176.300 -0.297 0.000 0.970 201 D CA 1.050 55.017 54.000 -0.054 0.000 0.851 201 D CB -0.099 40.776 40.800 0.125 0.000 0.943 201 D HN 0.376 nan 8.370 nan 0.000 0.488 202 A N -0.284 122.171 122.820 -0.608 0.000 2.218 202 A HA -0.062 4.260 4.320 0.003 0.000 0.209 202 A C 1.826 179.136 177.584 -0.457 0.000 1.168 202 A CA 0.021 51.407 52.037 -1.086 0.000 0.804 202 A CB -0.500 17.927 19.000 -0.956 0.000 0.834 202 A HN 0.190 nan 8.150 nan 0.000 0.482 203 Y N 1.593 121.595 120.300 -0.497 0.000 2.030 203 Y HA -0.318 4.233 4.550 0.003 0.000 0.274 203 Y C 2.203 177.829 175.900 -0.455 0.000 1.153 203 Y CA 2.650 60.320 58.100 -0.716 0.000 1.115 203 Y CB -0.187 37.710 38.460 -0.939 0.000 0.969 203 Y HN 0.425 nan 8.280 nan 0.000 0.488 204 E N 0.219 120.319 120.200 -0.166 0.000 2.058 204 E HA -0.209 4.143 4.350 0.003 0.000 0.194 204 E C 1.781 178.291 176.600 -0.151 0.000 0.997 204 E CA 1.728 58.052 56.400 -0.126 0.000 0.801 204 E CB -0.447 29.242 29.700 -0.018 0.000 0.746 204 E HN 0.519 nan 8.360 nan 0.000 0.450 205 D N -0.298 120.042 120.400 -0.101 0.000 2.144 205 D HA -0.066 4.576 4.640 0.003 0.000 0.200 205 D C 1.821 178.098 176.300 -0.037 0.000 0.978 205 D CA 1.399 55.391 54.000 -0.013 0.000 0.833 205 D CB -0.447 40.426 40.800 0.121 0.000 0.961 205 D HN 0.160 nan 8.370 nan 0.000 0.470 206 T N 0.477 114.957 114.554 -0.124 0.000 2.777 206 T HA -0.074 4.278 4.350 0.003 0.000 0.266 206 T C 2.244 176.855 174.700 -0.149 0.000 1.040 206 T CA 0.639 62.700 62.100 -0.066 0.000 1.141 206 T CB -0.261 68.588 68.868 -0.030 0.000 0.868 206 T HN -0.023 nan 8.240 nan 0.000 0.444 207 V N 2.806 122.512 119.914 -0.346 0.000 2.407 207 V HA -0.203 3.918 4.120 0.003 0.000 0.248 207 V C 2.525 178.513 176.094 -0.177 0.000 1.055 207 V CA 1.813 63.911 62.300 -0.336 0.000 1.049 207 V CB -0.671 30.853 31.823 -0.498 0.000 0.662 207 V HN 0.667 nan 8.190 nan 0.000 0.455 208 K N 0.079 120.409 120.400 -0.117 0.000 2.211 208 K HA -0.080 4.242 4.320 0.003 0.000 0.203 208 K C 1.878 178.470 176.600 -0.013 0.000 1.050 208 K CA 1.529 57.785 56.287 -0.052 0.000 0.945 208 K CB -0.449 32.036 32.500 -0.024 0.000 0.732 208 K HN 0.338 nan 8.250 nan 0.000 0.451 209 V N 1.620 121.545 119.914 0.017 0.000 2.488 209 V HA -0.120 4.002 4.120 0.003 0.000 0.246 209 V C 2.413 178.553 176.094 0.076 0.000 1.046 209 V CA 1.466 63.828 62.300 0.103 0.000 1.053 209 V CB -0.411 31.539 31.823 0.211 0.000 0.679 209 V HN 0.297 nan 8.190 nan 0.000 0.458 210 M N -0.493 119.042 119.600 -0.109 0.000 2.149 210 M HA -0.181 4.301 4.480 0.003 0.000 0.261 210 M C 2.341 178.512 176.300 -0.214 0.000 1.064 210 M CA 1.830 56.876 55.300 -0.423 0.000 1.102 210 M CB -0.435 31.881 32.600 -0.472 0.000 1.369 210 M HN 0.159 nan 8.290 nan 0.000 0.408 211 R N -0.294 120.137 120.500 -0.114 0.000 2.241 211 R HA -0.095 4.247 4.340 0.003 0.000 0.224 211 R C 2.110 178.401 176.300 -0.015 0.000 1.101 211 R CA 1.674 57.737 56.100 -0.062 0.000 0.995 211 R CB -0.617 29.654 30.300 -0.048 0.000 0.870 211 R HN 0.535 nan 8.270 nan 0.000 0.463 212 T N -1.875 112.689 114.554 0.016 0.000 3.085 212 T HA 0.061 4.413 4.350 0.003 0.000 0.263 212 T C 1.166 175.908 174.700 0.070 0.000 1.127 212 T CA 0.252 62.382 62.100 0.049 0.000 1.103 212 T CB -0.079 68.835 68.868 0.076 0.000 0.921 212 T HN 0.292 nan 8.240 nan 0.000 0.510 213 L N 0.175 121.443 121.223 0.076 0.000 4.429 213 L HA -0.144 4.198 4.340 0.003 0.000 0.422 213 L C -0.524 176.466 176.870 0.200 0.000 1.149 213 L CA 0.739 55.646 54.840 0.112 0.000 0.972 213 L CB -2.707 39.390 42.059 0.064 0.000 2.059 213 L HN 0.408 nan 8.230 nan 0.000 0.870 214 T N 0.722 115.423 114.554 0.245 0.000 2.864 214 T HA 0.450 4.802 4.350 0.003 0.000 0.310 214 T C -2.124 172.677 174.700 0.168 0.000 1.040 214 T CA -1.029 61.176 62.100 0.175 0.000 0.977 214 T CB 1.956 70.884 68.868 0.099 0.000 0.976 214 T HN -0.008 nan 8.240 nan 0.000 0.459 215 P HA 0.148 nan 4.420 nan 0.000 0.274 215 P C 0.938 178.133 177.300 -0.174 0.000 1.231 215 P CA -0.312 62.526 63.100 -0.436 0.000 0.790 215 P CB 0.956 32.352 31.700 -0.508 0.000 0.951 216 T N -1.470 113.012 114.554 -0.120 0.000 3.035 216 T HA 0.050 4.402 4.350 0.003 0.000 0.259 216 T C 0.253 174.793 174.700 -0.268 0.000 1.078 216 T CA 0.769 62.843 62.100 -0.044 0.000 1.132 216 T CB -0.472 68.507 68.868 0.185 0.000 0.900 216 T HN 0.522 nan 8.240 nan 0.000 0.480 217 H N -0.823 118.190 119.070 -0.095 0.000 2.930 217 H HA 0.713 5.271 4.556 0.003 0.000 0.371 217 H C -1.536 173.724 175.328 -0.113 0.000 1.169 217 H CA -0.892 55.115 56.048 -0.069 0.000 1.157 217 H CB 2.306 32.067 29.762 -0.002 0.000 1.789 217 H HN 0.019 nan 8.280 nan 0.000 0.547 218 V N 3.040 122.936 119.914 -0.030 0.000 2.462 218 V HA 0.427 4.549 4.120 0.003 0.000 0.288 218 V C -0.491 175.487 176.094 -0.195 0.000 1.020 218 V CA -0.746 61.470 62.300 -0.139 0.000 0.857 218 V CB 1.227 32.945 31.823 -0.176 0.000 1.013 218 V HN 0.677 nan 8.190 nan 0.000 0.431 219 V N 0.994 120.818 119.914 -0.150 0.000 3.046 219 V HA 0.781 4.902 4.120 0.003 0.000 0.316 219 V C -1.068 174.976 176.094 -0.083 0.000 1.104 219 V CA -0.841 61.360 62.300 -0.165 0.000 1.006 219 V CB 2.499 34.328 31.823 0.009 0.000 1.058 219 V HN 0.397 nan 8.190 nan 0.000 0.440 220 F N 1.757 121.651 119.950 -0.093 0.000 2.458 220 F HA 0.571 5.099 4.527 0.003 0.000 0.336 220 F C 1.070 176.784 175.800 -0.143 0.000 1.114 220 F CA -0.879 57.036 58.000 -0.143 0.000 0.987 220 F CB 0.566 39.488 39.000 -0.130 0.000 1.130 220 F HN 0.940 nan 8.300 nan 0.000 0.458 221 N N 1.979 120.682 118.700 0.006 0.000 2.754 221 N HA -0.227 4.515 4.740 0.003 0.000 0.248 221 N C 1.047 176.559 175.510 0.002 0.000 1.093 221 N CA 0.649 53.668 53.050 -0.052 0.000 0.699 221 N CB -0.686 37.754 38.487 -0.078 0.000 1.016 221 N HN 1.163 nan 8.380 nan 0.000 0.552 222 G N -1.925 106.899 108.800 0.041 0.000 2.205 222 G HA2 -0.082 3.880 3.960 0.003 0.000 0.261 222 G HA3 -0.082 3.880 3.960 0.003 0.000 0.261 222 G C 0.031 174.987 174.900 0.094 0.000 0.980 222 G CA 0.937 46.099 45.100 0.104 0.000 0.632 222 G HN 1.409 nan 8.290 nan 0.000 0.533 223 A N -1.480 121.365 122.820 0.043 0.000 2.608 223 A HA 0.759 5.081 4.320 0.003 0.000 0.292 223 A C -0.289 177.283 177.584 -0.019 0.000 1.066 223 A CA 0.108 52.143 52.037 -0.003 0.000 0.676 223 A CB 1.070 20.049 19.000 -0.036 0.000 1.277 223 A HN 1.401 nan 8.150 nan 0.000 0.413 224 V N 1.421 121.319 119.914 -0.028 0.000 2.585 224 V HA 0.424 4.546 4.120 0.003 0.000 0.296 224 V C 1.634 177.698 176.094 -0.050 0.000 1.035 224 V CA 1.864 64.139 62.300 -0.043 0.000 1.084 224 V CB 0.380 32.197 31.823 -0.011 0.000 0.953 224 V HN 2.433 nan 8.190 nan 0.000 0.483 225 G N 4.062 112.817 108.800 -0.075 0.000 2.162 225 G HA2 -0.258 3.704 3.960 0.003 0.000 0.260 225 G HA3 -0.258 3.704 3.960 0.003 0.000 0.260 225 G C 1.015 175.871 174.900 -0.074 0.000 0.976 225 G CA 0.521 45.571 45.100 -0.084 0.000 0.655 225 G HN 1.373 nan 8.290 nan 0.000 0.533 226 A N -0.574 122.216 122.820 -0.050 0.000 1.978 226 A HA 0.278 4.600 4.320 0.003 0.000 0.220 226 A C 1.802 179.348 177.584 -0.064 0.000 1.170 226 A CA 1.689 53.702 52.037 -0.040 0.000 0.636 226 A CB -0.138 18.850 19.000 -0.019 0.000 0.810 226 A HN 1.023 nan 8.150 nan 0.000 0.448 227 L N 0.666 121.836 121.223 -0.087 0.000 3.168 227 L HA 0.223 4.565 4.340 0.003 0.000 0.277 227 L C 0.165 176.917 176.870 -0.197 0.000 1.308 227 L CA -0.127 54.624 54.840 -0.148 0.000 0.976 227 L CB 0.195 42.141 42.059 -0.188 0.000 1.383 227 L HN 0.388 nan 8.230 nan 0.000 0.572 228 T N -4.314 110.118 114.554 -0.203 0.000 2.910 228 T HA 0.800 5.152 4.350 0.003 0.000 0.287 228 T C 0.853 175.515 174.700 -0.062 0.000 1.050 228 T CA 0.061 61.970 62.100 -0.319 0.000 1.011 228 T CB 2.438 71.000 68.868 -0.510 0.000 1.195 228 T HN 0.288 nan 8.240 nan 0.000 0.540 229 G N 1.427 110.293 108.800 0.110 0.000 2.660 229 G HA2 -0.357 3.605 3.960 0.003 0.000 0.321 229 G HA3 -0.357 3.605 3.960 0.003 0.000 0.321 229 G C 0.509 175.450 174.900 0.069 0.000 1.246 229 G CA 0.944 46.114 45.100 0.115 0.000 1.000 229 G HN 0.825 nan 8.290 nan 0.000 0.550 230 D N 0.921 121.346 120.400 0.042 0.000 2.310 230 D HA 0.087 4.729 4.640 0.003 0.000 0.212 230 D C 2.154 178.470 176.300 0.027 0.000 0.965 230 D CA 1.307 55.328 54.000 0.035 0.000 0.879 230 D CB -0.016 40.803 40.800 0.030 0.000 0.921 230 D HN 0.507 nan 8.370 nan 0.000 0.510 231 K N -0.008 120.395 120.400 0.005 0.000 2.437 231 K HA 0.369 4.690 4.320 0.003 0.000 0.205 231 K C 0.110 176.662 176.600 -0.080 0.000 1.026 231 K CA -0.273 56.006 56.287 -0.012 0.000 1.153 231 K CB 1.158 33.647 32.500 -0.019 0.000 0.863 231 K HN -0.036 nan 8.250 nan 0.000 0.502 232 A N 1.122 123.902 122.820 -0.067 0.000 2.445 232 A HA 0.246 4.568 4.320 0.003 0.000 0.242 232 A C 0.144 177.566 177.584 -0.271 0.000 1.075 232 A CA -0.227 51.728 52.037 -0.136 0.000 0.777 232 A CB 0.051 19.058 19.000 0.012 0.000 1.013 232 A HN 0.244 nan 8.150 nan 0.000 0.493 233 M N 1.598 120.833 119.600 -0.609 0.000 2.240 233 M HA 0.302 4.784 4.480 0.003 0.000 0.333 233 M C 0.730 176.741 176.300 -0.482 0.000 1.110 233 M CA 0.342 55.099 55.300 -0.905 0.000 1.173 233 M CB 0.752 32.165 32.600 -1.978 0.000 1.458 233 M HN 0.849 nan 8.290 nan 0.000 0.458 234 T N -0.391 114.071 114.554 -0.153 0.000 2.912 234 T HA 0.943 5.294 4.350 0.003 0.000 0.288 234 T C -0.724 174.062 174.700 0.145 0.000 1.030 234 T CA -0.857 61.267 62.100 0.039 0.000 1.020 234 T CB 2.040 70.961 68.868 0.088 0.000 1.056 234 T HN 0.885 nan 8.240 nan 0.000 0.480 235 A N 0.539 123.358 122.820 -0.001 0.000 2.536 235 A HA 0.973 5.295 4.320 0.003 0.000 0.293 235 A C -1.243 176.252 177.584 -0.147 0.000 1.119 235 A CA -0.678 51.316 52.037 -0.071 0.000 0.654 235 A CB 0.801 19.640 19.000 -0.267 0.000 1.291 235 A HN 1.804 nan 8.150 nan 0.000 0.439 236 A N -0.599 122.161 122.820 -0.100 0.000 2.527 236 A HA 0.724 5.046 4.320 0.003 0.000 0.293 236 A C -0.625 176.959 177.584 -0.001 0.000 1.117 236 A CA -0.470 51.540 52.037 -0.045 0.000 0.723 236 A CB 0.939 19.946 19.000 0.011 0.000 1.313 236 A HN 1.681 nan 8.150 nan 0.000 0.411 237 V N 1.288 121.226 119.914 0.041 0.000 2.540 237 V HA 0.415 4.537 4.120 0.003 0.000 0.297 237 V C 1.530 177.661 176.094 0.062 0.000 1.024 237 V CA 2.082 64.433 62.300 0.084 0.000 1.105 237 V CB 0.139 32.009 31.823 0.078 0.000 0.938 237 V HN 2.133 nan 8.190 nan 0.000 0.482 238 G N 3.758 112.593 108.800 0.058 0.000 2.259 238 G HA2 -0.170 3.792 3.960 0.003 0.000 0.217 238 G HA3 -0.170 3.792 3.960 0.003 0.000 0.217 238 G C 0.087 175.007 174.900 0.034 0.000 1.001 238 G CA -0.051 45.068 45.100 0.032 0.000 0.627 238 G HN 0.630 nan 8.290 nan 0.000 0.501 239 E N 1.077 121.316 120.200 0.065 0.000 2.354 239 E HA 0.441 4.793 4.350 0.003 0.000 0.269 239 E C -0.207 176.411 176.600 0.029 0.000 1.036 239 E CA -0.080 56.360 56.400 0.066 0.000 0.876 239 E CB 0.733 30.489 29.700 0.094 0.000 1.009 239 E HN 0.272 nan 8.360 nan 0.000 0.416 240 K N 1.996 122.375 120.400 -0.035 0.000 2.263 240 K HA 0.318 4.640 4.320 0.003 0.000 0.272 240 K C -0.972 175.468 176.600 -0.267 0.000 1.033 240 K CA -0.434 55.708 56.287 -0.243 0.000 0.884 240 K CB 1.337 33.752 32.500 -0.141 0.000 1.107 240 K HN 0.164 nan 8.250 nan 0.000 0.460 241 V N 4.342 124.063 119.914 -0.321 0.000 2.513 241 V HA 0.337 4.459 4.120 0.003 0.000 0.299 241 V C -0.707 175.227 176.094 -0.268 0.000 1.035 241 V CA -1.050 61.174 62.300 -0.127 0.000 0.889 241 V CB 1.532 33.463 31.823 0.181 0.000 0.988 241 V HN 0.550 nan 8.190 nan 0.000 0.440 242 L N 6.304 127.397 121.223 -0.216 0.000 2.287 242 L HA 0.629 4.971 4.340 0.003 0.000 0.287 242 L C -0.577 176.263 176.870 -0.049 0.000 1.022 242 L CA 0.209 54.936 54.840 -0.188 0.000 0.814 242 L CB 0.991 42.732 42.059 -0.529 0.000 1.217 242 L HN 0.549 nan 8.230 nan 0.000 0.420 243 I N 6.044 126.658 120.570 0.072 0.000 2.354 243 I HA 0.338 4.510 4.170 0.003 0.000 0.286 243 I C -0.579 175.645 176.117 0.178 0.000 1.007 243 I CA -0.768 60.608 61.300 0.126 0.000 1.167 243 I CB 1.590 39.654 38.000 0.106 0.000 1.320 243 I HN 0.227 nan 8.210 nan 0.000 0.458 244 V N 5.925 125.936 119.914 0.161 0.000 2.465 244 V HA 0.287 4.409 4.120 0.003 0.000 0.279 244 V C -0.450 175.830 176.094 0.311 0.000 1.045 244 V CA -0.387 62.045 62.300 0.220 0.000 0.938 244 V CB 1.284 33.192 31.823 0.142 0.000 0.986 244 V HN 0.657 nan 8.190 nan 0.000 0.467 245 H N 2.676 121.891 119.070 0.242 0.000 2.679 245 H HA 0.719 5.277 4.556 0.003 0.000 0.360 245 H C -0.366 175.070 175.328 0.180 0.000 1.105 245 H CA -0.196 55.971 56.048 0.198 0.000 1.196 245 H CB 1.736 31.653 29.762 0.259 0.000 1.636 245 H HN 0.796 nan 8.280 nan 0.000 0.531 246 S N 4.390 120.290 115.700 0.334 0.000 2.595 246 S HA 0.457 4.929 4.470 0.003 0.000 0.281 246 S C -1.384 173.331 174.600 0.192 0.000 1.117 246 S CA -1.010 57.342 58.200 0.253 0.000 0.873 246 S CB 2.538 65.858 63.200 0.201 0.000 1.108 246 S HN 0.595 nan 8.310 nan 0.000 0.477 247 Q N 0.344 120.205 119.800 0.101 0.000 2.334 247 Q HA 0.524 4.866 4.340 0.003 0.000 0.249 247 Q C 0.035 176.031 176.000 -0.007 0.000 0.909 247 Q CA -0.311 55.517 55.803 0.041 0.000 0.823 247 Q CB 1.748 30.507 28.738 0.035 0.000 1.353 247 Q HN 0.990 nan 8.270 nan 0.000 0.433 248 A N 3.098 125.889 122.820 -0.048 0.000 2.169 248 A HA -0.020 4.301 4.320 0.003 0.000 0.212 248 A C 1.168 178.688 177.584 -0.107 0.000 1.153 248 A CA 1.529 53.506 52.037 -0.100 0.000 0.756 248 A CB 0.158 19.066 19.000 -0.154 0.000 0.813 248 A HN 0.632 nan 8.150 nan 0.000 0.471 249 N N -1.776 116.889 118.700 -0.059 0.000 2.218 249 N HA 0.128 4.870 4.740 0.003 0.000 0.224 249 N C 0.153 175.665 175.510 0.004 0.000 1.248 249 N CA -0.005 53.025 53.050 -0.033 0.000 0.875 249 N CB 0.541 39.018 38.487 -0.016 0.000 1.165 249 N HN 0.341 nan 8.380 nan 0.000 0.485 250 R N 0.302 120.801 120.500 -0.001 0.000 2.668 250 R HA 0.257 4.599 4.340 0.003 0.000 0.272 250 R C -1.422 174.854 176.300 -0.041 0.000 1.019 250 R CA -0.620 55.484 56.100 0.007 0.000 0.894 250 R CB 0.932 31.253 30.300 0.036 0.000 1.228 250 R HN 0.008 nan 8.270 nan 0.000 0.460 251 D N 1.327 121.695 120.400 -0.053 0.000 2.419 251 D HA 0.080 4.722 4.640 0.003 0.000 0.236 251 D C -0.206 175.963 176.300 -0.219 0.000 1.165 251 D CA 0.822 54.696 54.000 -0.209 0.000 0.882 251 D CB 1.277 42.036 40.800 -0.068 0.000 1.201 251 D HN 0.445 nan 8.370 nan 0.000 0.443 252 T N -0.476 113.829 114.554 -0.416 0.000 2.868 252 T HA 0.524 4.876 4.350 0.003 0.000 0.306 252 T C -1.452 173.018 174.700 -0.384 0.000 1.224 252 T CA -1.032 60.894 62.100 -0.290 0.000 1.012 252 T CB 1.006 69.748 68.868 -0.210 0.000 1.221 252 T HN 0.506 nan 8.240 nan 0.000 0.499 253 R N 2.552 122.910 120.500 -0.236 0.000 2.547 253 R HA 0.427 4.769 4.340 0.003 0.000 0.280 253 R C -3.165 172.898 176.300 -0.395 0.000 1.630 253 R CA -1.854 54.131 56.100 -0.191 0.000 1.470 253 R CB 0.717 31.045 30.300 0.045 0.000 1.178 253 R HN 0.301 nan 8.270 nan 0.000 0.591 254 P HA 0.015 nan 4.420 nan 0.000 0.268 254 P C -1.084 175.460 177.300 -1.259 0.000 1.205 254 P CA 0.152 62.628 63.100 -1.039 0.000 0.771 254 P CB 0.456 31.486 31.700 -1.116 0.000 0.858 255 H N 1.798 120.291 119.070 -0.963 0.000 3.026 255 H HA 0.502 5.060 4.556 0.003 0.000 0.352 255 H C -1.837 173.306 175.328 -0.308 0.000 1.090 255 H CA -0.837 54.852 56.048 -0.599 0.000 1.268 255 H CB 0.727 30.401 29.762 -0.147 0.000 1.816 255 H HN 0.162 nan 8.280 nan 0.000 0.518 256 L N 6.851 127.672 121.223 -0.670 0.000 2.272 256 L HA 0.419 4.761 4.340 0.003 0.000 0.284 256 L C -0.878 175.740 176.870 -0.419 0.000 1.045 256 L CA -0.208 54.481 54.840 -0.252 0.000 0.842 256 L CB -0.114 41.873 42.059 -0.120 0.000 1.224 256 L HN 0.652 nan 8.230 nan 0.000 0.430 257 I N 6.405 126.959 120.570 -0.027 0.000 2.581 257 I HA 0.231 4.403 4.170 0.003 0.000 0.285 257 I C 1.417 177.606 176.117 0.120 0.000 1.129 257 I CA 0.969 62.370 61.300 0.168 0.000 1.397 257 I CB -0.060 38.114 38.000 0.291 0.000 1.399 257 I HN 0.913 nan 8.210 nan 0.000 0.537 258 G N 4.011 112.833 108.800 0.035 0.000 2.179 258 G HA2 -0.138 3.824 3.960 0.003 0.000 0.220 258 G HA3 -0.138 3.824 3.960 0.003 0.000 0.220 258 G C 0.241 175.191 174.900 0.084 0.000 0.990 258 G CA -0.265 44.824 45.100 -0.018 0.000 0.646 258 G HN 1.005 nan 8.290 nan 0.000 0.517 259 G N -1.445 107.293 108.800 -0.105 0.000 3.135 259 G HA2 0.785 4.747 3.960 0.003 0.000 0.278 259 G HA3 0.785 4.747 3.960 0.003 0.000 0.278 259 G C -0.935 173.404 174.900 -0.935 0.000 1.302 259 G CA -0.180 44.676 45.100 -0.407 0.000 0.880 259 G HN 0.589 nan 8.290 nan 0.000 0.574 260 H N -2.511 116.072 119.070 -0.811 0.000 2.942 260 H HA 0.584 5.142 4.556 0.003 0.000 0.316 260 H C -0.181 174.855 175.328 -0.486 0.000 1.323 260 H CA -0.196 55.610 56.048 -0.404 0.000 1.144 260 H CB 1.925 31.591 29.762 -0.161 0.000 1.866 260 H HN 0.802 nan 8.280 nan 0.000 0.545 261 G N 0.153 108.926 108.800 -0.046 0.000 2.788 261 G HA2 0.157 4.119 3.960 0.003 0.000 0.327 261 G HA3 0.157 4.119 3.960 0.003 0.000 0.327 261 G C -0.319 174.472 174.900 -0.182 0.000 1.249 261 G CA -0.414 44.509 45.100 -0.296 0.000 1.063 261 G HN 0.565 nan 8.290 nan 0.000 0.497 262 D N 0.962 121.339 120.400 -0.039 0.000 2.149 262 D HA -0.072 4.569 4.640 0.003 0.000 0.198 262 D C -0.168 175.722 176.300 -0.683 0.000 0.990 262 D CA 1.636 55.474 54.000 -0.271 0.000 0.839 262 D CB 0.125 40.833 40.800 -0.153 0.000 0.948 262 D HN 0.481 nan 8.370 nan 0.000 0.460 263 Y N -1.078 119.125 120.300 -0.162 0.000 2.386 263 Y HA 0.443 4.995 4.550 0.003 0.000 0.334 263 Y C -0.549 175.036 175.900 -0.525 0.000 1.002 263 Y CA -0.887 56.948 58.100 -0.441 0.000 1.068 263 Y CB 2.306 40.415 38.460 -0.584 0.000 1.203 263 Y HN -0.425 nan 8.280 nan 0.000 0.443 264 V N 2.794 122.410 119.914 -0.496 0.000 2.524 264 V HA 0.218 4.340 4.120 0.003 0.000 0.297 264 V C -1.073 174.826 176.094 -0.325 0.000 1.035 264 V CA -1.118 60.924 62.300 -0.429 0.000 0.867 264 V CB 1.628 33.106 31.823 -0.575 0.000 1.004 264 V HN 0.795 nan 8.190 nan 0.000 0.426 265 W N 4.068 125.363 121.300 -0.010 0.000 1.912 265 W HA 0.341 5.002 4.660 0.003 0.000 0.399 265 W C 1.181 177.693 176.519 -0.012 0.000 0.800 265 W CA -0.209 57.156 57.345 0.034 0.000 1.593 265 W CB 0.727 30.263 29.460 0.126 0.000 1.769 265 W HN 0.843 nan 8.180 nan 0.000 0.281 266 A N 1.449 124.340 122.820 0.118 0.000 1.948 266 A HA -0.255 4.067 4.320 0.003 0.000 0.220 266 A C 2.126 179.796 177.584 0.142 0.000 1.177 266 A CA 2.597 54.724 52.037 0.149 0.000 0.636 266 A CB -0.667 18.437 19.000 0.173 0.000 0.815 266 A HN 0.459 nan 8.150 nan 0.000 0.449 267 T N -4.528 110.092 114.554 0.110 0.000 3.088 267 T HA 0.361 4.713 4.350 0.003 0.000 0.259 267 T C 1.497 176.171 174.700 -0.043 0.000 1.122 267 T CA 1.119 63.249 62.100 0.051 0.000 1.095 267 T CB -0.137 68.757 68.868 0.045 0.000 0.930 267 T HN 1.764 nan 8.240 nan 0.000 0.508 268 G N 0.837 109.624 108.800 -0.023 0.000 2.162 268 G HA2 -0.237 3.725 3.960 0.003 0.000 0.260 268 G HA3 -0.237 3.725 3.960 0.003 0.000 0.260 268 G C -0.125 174.431 174.900 -0.573 0.000 0.976 268 G CA 0.154 45.120 45.100 -0.224 0.000 0.655 268 G HN 0.646 nan 8.290 nan 0.000 0.533 269 K N -0.001 120.189 120.400 -0.350 0.000 2.265 269 K HA 0.676 4.997 4.320 0.003 0.000 0.267 269 K C 0.704 177.211 176.600 -0.156 0.000 0.994 269 K CA -0.986 55.065 56.287 -0.393 0.000 0.860 269 K CB 0.371 32.770 32.500 -0.169 0.000 1.099 269 K HN -0.022 nan 8.250 nan 0.000 0.448 270 F N 0.432 120.332 119.950 -0.083 0.000 2.502 270 F HA -0.045 4.484 4.527 0.003 0.000 0.298 270 F C 1.197 177.057 175.800 0.100 0.000 1.111 270 F CA 0.531 58.475 58.000 -0.092 0.000 1.445 270 F CB -0.275 38.576 39.000 -0.248 0.000 1.081 270 F HN 0.532 nan 8.300 nan 0.000 0.558 271 N N -0.671 118.162 118.700 0.220 0.000 2.463 271 N HA -0.023 4.719 4.740 0.003 0.000 0.181 271 N C 0.185 175.797 175.510 0.169 0.000 1.078 271 N CA 0.498 53.653 53.050 0.175 0.000 0.902 271 N CB -0.117 38.443 38.487 0.120 0.000 0.970 271 N HN 0.040 nan 8.380 nan 0.000 0.451 272 T N 2.917 117.589 114.554 0.196 0.000 2.744 272 T HA 0.325 4.677 4.350 0.003 0.000 0.291 272 T C -2.497 172.343 174.700 0.232 0.000 0.957 272 T CA -1.294 60.907 62.100 0.168 0.000 1.002 272 T CB 1.853 70.800 68.868 0.131 0.000 0.919 272 T HN -0.042 nan 8.240 nan 0.000 0.468 273 P HA 0.120 nan 4.420 nan 0.000 0.265 273 P C -2.301 174.978 177.300 -0.035 0.000 1.187 273 P CA -0.979 62.174 63.100 0.088 0.000 0.766 273 P CB -0.198 31.527 31.700 0.042 0.000 0.820 274 P HA 0.162 nan 4.420 nan 0.000 0.277 274 P C -0.667 176.462 177.300 -0.284 0.000 1.240 274 P CA -0.075 62.689 63.100 -0.559 0.000 0.798 274 P CB 0.843 31.839 31.700 -1.173 0.000 0.979 275 D N 0.083 120.331 120.400 -0.253 0.000 2.354 275 D HA 0.321 4.963 4.640 0.003 0.000 0.247 275 D C 0.050 176.222 176.300 -0.214 0.000 1.138 275 D CA -0.048 53.856 54.000 -0.161 0.000 0.958 275 D CB 1.171 41.910 40.800 -0.101 0.000 1.144 275 D HN 0.195 nan 8.370 nan 0.000 0.458 276 V N -2.469 117.336 119.914 -0.182 0.000 2.914 276 V HA 0.444 4.565 4.120 0.003 0.000 0.314 276 V C -0.434 175.538 176.094 -0.203 0.000 1.084 276 V CA -0.950 61.196 62.300 -0.257 0.000 0.963 276 V CB 2.035 33.699 31.823 -0.264 0.000 1.025 276 V HN 0.517 nan 8.190 nan 0.000 0.432 277 D N 0.261 120.515 120.400 -0.244 0.000 2.837 277 D HA -0.143 4.499 4.640 0.003 0.000 0.230 277 D C 0.278 176.534 176.300 -0.074 0.000 1.152 277 D CA 1.056 54.944 54.000 -0.186 0.000 0.736 277 D CB -0.618 40.066 40.800 -0.193 0.000 1.084 277 D HN 0.813 nan 8.370 nan 0.000 0.429 278 Q N 0.103 119.888 119.800 -0.024 0.000 2.364 278 Q HA 0.092 4.434 4.340 0.003 0.000 0.267 278 Q C 1.780 177.957 176.000 0.295 0.000 0.999 278 Q CA 0.389 56.266 55.803 0.123 0.000 0.886 278 Q CB 0.858 29.673 28.738 0.129 0.000 1.243 278 Q HN 0.623 nan 8.270 nan 0.000 0.415 279 E N 0.586 120.971 120.200 0.309 0.000 2.162 279 E HA 0.068 4.420 4.350 0.003 0.000 0.193 279 E C -0.341 176.485 176.600 0.377 0.000 0.953 279 E CA 0.445 57.049 56.400 0.339 0.000 0.849 279 E CB 0.527 30.367 29.700 0.233 0.000 0.810 279 E HN 0.381 nan 8.360 nan 0.000 0.470 280 T N 1.070 115.798 114.554 0.291 0.000 3.071 280 T HA 0.389 4.741 4.350 0.003 0.000 0.311 280 T C -1.563 173.278 174.700 0.235 0.000 1.042 280 T CA -0.862 61.296 62.100 0.096 0.000 1.028 280 T CB 0.865 69.688 68.868 -0.076 0.000 1.068 280 T HN 0.369 nan 8.240 nan 0.000 0.451 281 W N 2.285 123.629 121.300 0.074 0.000 2.703 281 W HA 0.883 5.545 4.660 0.003 0.000 0.359 281 W C -1.312 175.291 176.519 0.140 0.000 1.168 281 W CA -1.469 55.931 57.345 0.091 0.000 1.177 281 W CB 0.658 30.160 29.460 0.070 0.000 1.434 281 W HN 0.528 nan 8.180 nan 0.000 0.618 282 F N 2.022 122.090 119.950 0.196 0.000 2.529 282 F HA 0.647 5.176 4.527 0.003 0.000 0.320 282 F C -1.071 174.795 175.800 0.109 0.000 1.118 282 F CA -1.660 56.381 58.000 0.069 0.000 0.915 282 F CB 1.080 40.110 39.000 0.050 0.000 1.161 282 F HN 0.258 nan 8.300 nan 0.000 0.445 283 I N 8.178 128.415 120.570 -0.555 0.000 2.411 283 I HA 0.337 4.509 4.170 0.003 0.000 0.284 283 I C -2.376 173.373 176.117 -0.614 0.000 1.012 283 I CA -2.100 58.996 61.300 -0.340 0.000 1.119 283 I CB 1.963 39.869 38.000 -0.156 0.000 1.261 283 I HN 0.362 nan 8.210 nan 0.000 0.448 284 P HA 0.083 nan 4.420 nan 0.000 0.275 284 P C 0.196 177.441 177.300 -0.091 0.000 1.228 284 P CA -0.090 62.904 63.100 -0.176 0.000 0.786 284 P CB 0.799 32.561 31.700 0.103 0.000 0.927 285 G N 0.623 109.392 108.800 -0.051 0.000 2.272 285 G HA2 0.302 4.264 3.960 0.003 0.000 0.247 285 G HA3 0.302 4.264 3.960 0.003 0.000 0.247 285 G C 1.013 175.932 174.900 0.032 0.000 1.272 285 G CA 0.384 45.476 45.100 -0.013 0.000 0.921 285 G HN 0.887 nan 8.290 nan 0.000 0.495 286 G N 0.069 108.897 108.800 0.048 0.000 2.154 286 G HA2 0.301 4.263 3.960 0.003 0.000 0.186 286 G HA3 0.301 4.263 3.960 0.003 0.000 0.186 286 G C 0.285 175.312 174.900 0.212 0.000 1.000 286 G CA 0.504 45.695 45.100 0.151 0.000 0.664 286 G HN 2.013 nan 8.290 nan 0.000 0.513 287 A N -1.020 121.864 122.820 0.107 0.000 2.532 287 A HA 1.119 5.441 4.320 0.003 0.000 0.290 287 A C -0.101 177.513 177.584 0.051 0.000 1.143 287 A CA 0.254 52.348 52.037 0.094 0.000 0.728 287 A CB 1.333 20.366 19.000 0.055 0.000 1.317 287 A HN 2.060 nan 8.150 nan 0.000 0.414 288 A N -0.721 122.108 122.820 0.015 0.000 2.380 288 A HA 0.937 5.259 4.320 0.003 0.000 0.315 288 A C 0.067 177.662 177.584 0.019 0.000 1.101 288 A CA -0.103 51.955 52.037 0.036 0.000 0.771 288 A CB 1.585 20.583 19.000 -0.003 0.000 1.287 288 A HN 2.208 nan 8.150 nan 0.000 0.436 289 G N -1.148 107.721 108.800 0.116 0.000 2.680 289 G HA2 0.819 4.781 3.960 0.003 0.000 0.290 289 G HA3 0.819 4.781 3.960 0.003 0.000 0.290 289 G C -0.966 174.062 174.900 0.214 0.000 1.355 289 G CA -0.025 45.164 45.100 0.147 0.000 0.903 289 G HN 1.795 nan 8.290 nan 0.000 0.474 290 A N -0.932 122.042 122.820 0.257 0.000 2.455 290 A HA 0.933 5.255 4.320 0.003 0.000 0.300 290 A C -0.411 177.365 177.584 0.319 0.000 1.040 290 A CA -0.024 52.200 52.037 0.312 0.000 0.697 290 A CB 1.651 20.849 19.000 0.330 0.000 1.265 290 A HN 2.161 nan 8.150 nan 0.000 0.407 291 A N 1.240 124.183 122.820 0.205 0.000 2.371 291 A HA 0.778 5.100 4.320 0.003 0.000 0.311 291 A C -1.336 176.381 177.584 0.222 0.000 1.068 291 A CA -0.387 51.646 52.037 -0.007 0.000 0.744 291 A CB 0.791 19.544 19.000 -0.411 0.000 1.239 291 A HN 1.427 nan 8.150 nan 0.000 0.435 292 F N 2.590 122.618 119.950 0.130 0.000 2.444 292 F HA 0.702 5.231 4.527 0.003 0.000 0.342 292 F C -1.214 174.695 175.800 0.182 0.000 1.121 292 F CA -0.604 57.530 58.000 0.223 0.000 0.997 292 F CB 1.362 40.599 39.000 0.395 0.000 1.130 292 F HN 0.607 nan 8.300 nan 0.000 0.454 293 Y N 3.298 123.481 120.300 -0.196 0.000 2.534 293 Y HA 0.511 5.063 4.550 0.004 0.000 0.345 293 Y C -1.209 174.477 175.900 -0.356 0.000 1.031 293 Y CA -1.081 56.880 58.100 -0.233 0.000 1.022 293 Y CB 2.106 40.315 38.460 -0.419 0.000 1.292 293 Y HN 0.527 nan 8.280 nan 0.000 0.459 294 T N 6.644 120.660 114.554 -0.897 0.000 2.772 294 T HA 0.409 4.761 4.350 0.003 0.000 0.288 294 T C -0.802 173.241 174.700 -1.095 0.000 0.994 294 T CA -0.311 61.385 62.100 -0.674 0.000 0.951 294 T CB -0.159 68.557 68.868 -0.252 0.000 0.933 294 T HN 0.348 nan 8.240 nan 0.000 0.447 295 F N 2.667 122.250 119.950 -0.612 0.000 2.529 295 F HA 0.164 4.693 4.527 0.003 0.000 0.365 295 F C 1.805 177.472 175.800 -0.222 0.000 1.102 295 F CA 0.139 57.894 58.000 -0.408 0.000 1.271 295 F CB 0.849 39.719 39.000 -0.217 0.000 1.120 295 F HN 0.488 nan 8.300 nan 0.000 0.579 296 Q N 0.971 120.810 119.800 0.065 0.000 2.369 296 Q HA 0.164 4.506 4.340 0.003 0.000 0.254 296 Q C -0.163 175.873 176.000 0.059 0.000 0.858 296 Q CA 0.433 56.255 55.803 0.032 0.000 0.961 296 Q CB 0.877 29.614 28.738 -0.001 0.000 1.119 296 Q HN 0.608 nan 8.270 nan 0.000 0.538 297 Q N 1.075 120.991 119.800 0.193 0.000 2.394 297 Q HA 0.486 4.828 4.340 0.003 0.000 0.273 297 Q C -2.432 173.800 176.000 0.387 0.000 1.089 297 Q CA -1.804 54.092 55.803 0.155 0.000 0.812 297 Q CB 2.841 31.568 28.738 -0.019 0.000 1.353 297 Q HN 0.008 nan 8.270 nan 0.000 0.438 298 P HA 0.567 nan 4.420 nan 0.000 0.281 298 P C -0.050 177.490 177.300 0.400 0.000 1.281 298 P CA 0.142 63.450 63.100 0.346 0.000 0.811 298 P CB 1.259 33.119 31.700 0.267 0.000 1.154 299 G N -0.392 108.584 108.800 0.293 0.000 2.373 299 G HA2 0.068 4.030 3.960 0.003 0.000 0.634 299 G HA3 0.068 4.030 3.960 0.003 0.000 0.634 299 G C -0.917 174.127 174.900 0.240 0.000 1.267 299 G CA -0.284 44.938 45.100 0.204 0.000 1.008 299 G HN 0.749 nan 8.290 nan 0.000 0.497 300 I N -2.185 118.461 120.570 0.127 0.000 2.488 300 I HA 0.862 5.034 4.170 0.003 0.000 0.299 300 I C -0.658 175.562 176.117 0.173 0.000 0.984 300 I CA -1.137 60.263 61.300 0.167 0.000 1.250 300 I CB 1.347 39.341 38.000 -0.010 0.000 1.389 300 I HN 0.555 nan 8.210 nan 0.000 0.488 301 Y N 3.450 123.851 120.300 0.169 0.000 2.536 301 Y HA 0.802 5.354 4.550 0.003 0.000 0.347 301 Y C 0.007 176.076 175.900 0.282 0.000 1.000 301 Y CA -1.084 57.157 58.100 0.236 0.000 1.051 301 Y CB 2.252 40.909 38.460 0.328 0.000 1.259 301 Y HN 0.847 nan 8.280 nan 0.000 0.468 302 A N 1.935 125.023 122.820 0.447 0.000 2.331 302 A HA 0.598 4.919 4.320 0.003 0.000 0.320 302 A C -2.158 175.713 177.584 0.478 0.000 1.138 302 A CA -0.618 51.704 52.037 0.476 0.000 0.790 302 A CB 0.394 19.635 19.000 0.401 0.000 1.206 302 A HN 0.688 nan 8.150 nan 0.000 0.470 303 Y N 3.455 123.982 120.300 0.378 0.000 2.334 303 Y HA 0.537 5.089 4.550 0.003 0.000 0.336 303 Y C -0.215 175.871 175.900 0.310 0.000 0.960 303 Y CA -0.514 57.765 58.100 0.299 0.000 1.164 303 Y CB 1.316 40.000 38.460 0.374 0.000 1.155 303 Y HN 0.843 nan 8.280 nan 0.000 0.478 304 V N 2.983 122.826 119.914 -0.118 0.000 3.158 304 V HA 0.581 4.703 4.120 0.003 0.000 0.311 304 V C -1.054 174.957 176.094 -0.139 0.000 1.181 304 V CA -1.233 61.031 62.300 -0.060 0.000 1.054 304 V CB 1.977 33.671 31.823 -0.214 0.000 1.085 304 V HN 0.794 nan 8.190 nan 0.000 0.446 305 N N 0.696 119.324 118.700 -0.119 0.000 2.422 305 N HA 0.189 4.931 4.740 0.003 0.000 0.264 305 N C 0.467 175.881 175.510 -0.160 0.000 1.063 305 N CA -0.062 52.913 53.050 -0.124 0.000 0.959 305 N CB 0.557 38.963 38.487 -0.134 0.000 1.087 305 N HN 0.948 nan 8.380 nan 0.000 0.483 306 H N 2.787 121.756 119.070 -0.170 0.000 2.562 306 H HA -0.019 4.538 4.556 0.003 0.000 0.272 306 H C -0.212 175.060 175.328 -0.093 0.000 1.019 306 H CA 0.365 56.329 56.048 -0.139 0.000 1.160 306 H CB 0.107 29.759 29.762 -0.183 0.000 1.334 306 H HN 0.533 nan 8.280 nan 0.000 0.611 307 N N 1.349 120.032 118.700 -0.028 0.000 2.439 307 N HA -0.017 4.725 4.740 0.003 0.000 0.243 307 N C 1.073 176.530 175.510 -0.089 0.000 1.088 307 N CA -0.209 52.832 53.050 -0.014 0.000 0.940 307 N CB 0.421 38.899 38.487 -0.015 0.000 1.180 307 N HN 0.296 nan 8.380 nan 0.000 0.505 308 L N 3.574 124.743 121.223 -0.089 0.000 2.349 308 L HA -0.127 4.215 4.340 0.003 0.000 0.220 308 L C 1.878 178.764 176.870 0.026 0.000 1.130 308 L CA 0.796 55.609 54.840 -0.046 0.000 0.791 308 L CB -0.159 41.915 42.059 0.025 0.000 0.918 308 L HN 0.591 nan 8.230 nan 0.000 0.444 309 I N -0.438 120.128 120.570 -0.008 0.000 2.333 309 I HA -0.197 3.975 4.170 0.003 0.000 0.246 309 I C 2.335 178.418 176.117 -0.056 0.000 1.106 309 I CA 1.119 62.415 61.300 -0.006 0.000 1.411 309 I CB -0.188 37.805 38.000 -0.012 0.000 1.082 309 I HN 0.245 nan 8.210 nan 0.000 0.420 310 E N 1.119 121.261 120.200 -0.096 0.000 2.106 310 E HA -0.150 4.202 4.350 0.003 0.000 0.192 310 E C 2.320 178.775 176.600 -0.242 0.000 0.984 310 E CA 1.125 57.436 56.400 -0.147 0.000 0.806 310 E CB -0.092 29.526 29.700 -0.137 0.000 0.750 310 E HN 0.494 nan 8.360 nan 0.000 0.458 311 A N 0.840 123.477 122.820 -0.305 0.000 1.832 311 A HA -0.126 4.196 4.320 0.003 0.000 0.214 311 A C 1.724 178.930 177.584 -0.629 0.000 1.200 311 A CA 1.214 52.915 52.037 -0.561 0.000 0.610 311 A CB -0.621 17.937 19.000 -0.736 0.000 0.842 311 A HN 0.185 nan 8.150 nan 0.000 0.444 312 F N -0.539 119.343 119.950 -0.114 0.000 2.698 312 F HA 0.159 4.688 4.527 0.003 0.000 0.295 312 F C 2.266 178.021 175.800 -0.075 0.000 1.124 312 F CA 0.682 58.633 58.000 -0.082 0.000 1.426 312 F CB 0.258 39.220 39.000 -0.064 0.000 1.120 312 F HN 0.165 nan 8.300 nan 0.000 0.583 313 E N -0.488 119.734 120.200 0.037 0.000 2.244 313 E HA 0.124 4.476 4.350 0.003 0.000 0.196 313 E C 1.806 178.370 176.600 -0.061 0.000 0.939 313 E CA 0.535 56.935 56.400 -0.000 0.000 0.884 313 E CB 0.012 29.709 29.700 -0.005 0.000 0.850 313 E HN 0.273 nan 8.360 nan 0.000 0.481 314 L N -0.692 120.468 121.223 -0.105 0.000 2.554 314 L HA 0.267 4.609 4.340 0.003 0.000 0.225 314 L C 1.481 178.267 176.870 -0.141 0.000 1.104 314 L CA 1.088 55.846 54.840 -0.138 0.000 0.866 314 L CB 0.357 42.331 42.059 -0.142 0.000 1.047 314 L HN 0.288 nan 8.230 nan 0.000 0.468 315 G N -1.243 107.446 108.800 -0.185 0.000 2.211 315 G HA2 -0.170 3.792 3.960 0.003 0.000 0.201 315 G HA3 -0.170 3.792 3.960 0.003 0.000 0.201 315 G C 0.650 175.297 174.900 -0.421 0.000 0.997 315 G CA -0.113 44.857 45.100 -0.217 0.000 0.652 315 G HN 0.451 nan 8.290 nan 0.000 0.500 316 A N 0.332 122.808 122.820 -0.574 0.000 3.063 316 A HA 0.835 5.157 4.320 0.003 0.000 0.263 316 A C 0.698 177.677 177.584 -1.007 0.000 1.736 316 A CA 1.297 52.688 52.037 -1.078 0.000 1.408 316 A CB -0.772 17.731 19.000 -0.828 0.000 1.108 316 A HN 2.071 nan 8.150 nan 0.000 0.621 317 A N 0.442 122.840 122.820 -0.703 0.000 2.488 317 A HA 0.836 5.158 4.320 0.003 0.000 0.298 317 A C -0.280 177.369 177.584 0.108 0.000 1.044 317 A CA 0.181 52.095 52.037 -0.205 0.000 0.693 317 A CB 1.111 19.883 19.000 -0.380 0.000 1.272 317 A HN 1.810 nan 8.150 nan 0.000 0.402 318 A N 1.486 124.523 122.820 0.362 0.000 2.486 318 A HA 0.930 5.252 4.320 0.003 0.000 0.289 318 A C -0.729 177.019 177.584 0.274 0.000 1.176 318 A CA -0.554 51.605 52.037 0.204 0.000 0.757 318 A CB 1.009 20.146 19.000 0.228 0.000 1.337 318 A HN 0.979 nan 8.150 nan 0.000 0.423 319 H N -1.495 117.612 119.070 0.063 0.000 2.797 319 H HA 0.653 5.211 4.556 0.003 0.000 0.372 319 H C -1.858 173.426 175.328 -0.074 0.000 1.168 319 H CA -0.480 55.632 56.048 0.106 0.000 1.163 319 H CB 2.095 31.905 29.762 0.080 0.000 1.778 319 H HN 0.487 nan 8.280 nan 0.000 0.551 320 F N 1.402 121.476 119.950 0.207 0.000 2.547 320 F HA 0.246 4.775 4.527 0.003 0.000 0.316 320 F C -0.293 175.545 175.800 0.064 0.000 1.121 320 F CA -0.817 57.205 58.000 0.036 0.000 0.911 320 F CB 1.866 40.875 39.000 0.015 0.000 1.179 320 F HN 0.190 nan 8.300 nan 0.000 0.443 321 K N 4.791 125.263 120.400 0.121 0.000 2.367 321 K HA 0.565 4.887 4.320 0.003 0.000 0.263 321 K C -1.842 174.774 176.600 0.026 0.000 1.000 321 K CA -0.257 56.087 56.287 0.096 0.000 0.891 321 K CB 1.171 33.705 32.500 0.058 0.000 1.117 321 K HN 0.487 nan 8.250 nan 0.000 0.443 322 V N 3.852 123.788 119.914 0.037 0.000 2.417 322 V HA 0.342 4.464 4.120 0.003 0.000 0.291 322 V C 0.324 176.439 176.094 0.036 0.000 1.024 322 V CA -0.806 61.449 62.300 -0.075 0.000 0.861 322 V CB 1.520 33.194 31.823 -0.250 0.000 0.985 322 V HN 0.872 nan 8.190 nan 0.000 0.436 323 T N 1.325 115.887 114.554 0.014 0.000 2.928 323 T HA 0.925 5.277 4.350 0.003 0.000 0.284 323 T C 0.205 174.943 174.700 0.063 0.000 1.008 323 T CA 0.133 62.264 62.100 0.051 0.000 1.057 323 T CB 1.811 70.703 68.868 0.040 0.000 1.018 323 T HN 1.613 nan 8.240 nan 0.000 0.493 324 G N 1.156 110.007 108.800 0.084 0.000 2.340 324 G HA2 0.273 4.235 3.960 0.003 0.000 0.282 324 G HA3 0.273 4.235 3.960 0.003 0.000 0.282 324 G C -1.840 173.132 174.900 0.120 0.000 1.312 324 G CA -1.011 44.143 45.100 0.090 0.000 0.942 324 G HN 0.849 nan 8.290 nan 0.000 0.495 325 E N -0.139 120.132 120.200 0.118 0.000 2.204 325 E HA 0.313 4.664 4.350 0.003 0.000 0.276 325 E C -0.505 176.212 176.600 0.195 0.000 0.974 325 E CA -0.775 55.714 56.400 0.148 0.000 0.815 325 E CB 2.136 31.900 29.700 0.106 0.000 1.119 325 E HN 0.510 nan 8.360 nan 0.000 0.393 326 W N 3.741 125.073 121.300 0.054 0.000 2.216 326 W HA 0.086 4.747 4.660 0.002 0.000 0.326 326 W C -0.404 176.148 176.519 0.054 0.000 1.319 326 W CA -0.082 57.298 57.345 0.058 0.000 1.213 326 W CB 0.819 30.306 29.460 0.046 0.000 1.171 326 W HN 0.453 nan 8.180 nan 0.000 0.557 327 N N 4.624 122.986 118.700 -0.564 0.000 2.485 327 N HA 0.011 4.752 4.740 0.003 0.000 0.243 327 N C 0.371 175.600 175.510 -0.469 0.000 0.987 327 N CA 0.023 52.847 53.050 -0.376 0.000 0.940 327 N CB 0.557 38.863 38.487 -0.302 0.000 1.122 327 N HN 0.387 nan 8.380 nan 0.000 0.509 328 D N 1.670 122.029 120.400 -0.068 0.000 2.312 328 D HA -0.135 4.507 4.640 0.003 0.000 0.211 328 D C 0.685 177.013 176.300 0.046 0.000 0.964 328 D CA 0.702 54.774 54.000 0.119 0.000 0.877 328 D CB 0.447 41.373 40.800 0.210 0.000 0.924 328 D HN 0.638 nan 8.370 nan 0.000 0.515 329 D N 0.277 120.667 120.400 -0.017 0.000 2.123 329 D HA -0.051 4.590 4.640 0.003 0.000 0.200 329 D C 2.308 178.593 176.300 -0.025 0.000 0.976 329 D CA 0.531 54.525 54.000 -0.009 0.000 0.831 329 D CB 0.013 40.803 40.800 -0.017 0.000 0.974 329 D HN 0.130 nan 8.370 nan 0.000 0.469 330 L N -0.965 120.207 121.223 -0.085 0.000 2.056 330 L HA 0.054 4.396 4.340 0.003 0.000 0.207 330 L C 1.227 178.072 176.870 -0.042 0.000 1.078 330 L CA 0.565 55.355 54.840 -0.085 0.000 0.749 330 L CB -0.120 41.840 42.059 -0.164 0.000 0.901 330 L HN 0.195 nan 8.230 nan 0.000 0.433 331 M N -1.380 118.198 119.600 -0.037 0.000 2.426 331 M HA 0.311 4.793 4.480 0.003 0.000 0.289 331 M C -1.535 174.966 176.300 0.336 0.000 1.168 331 M CA -0.207 55.173 55.300 0.134 0.000 0.933 331 M CB 2.502 35.211 32.600 0.182 0.000 1.750 331 M HN -0.206 nan 8.290 nan 0.000 0.494 332 T N 1.434 116.161 114.554 0.289 0.000 3.097 332 T HA 0.364 4.716 4.350 0.003 0.000 0.332 332 T C -1.591 173.201 174.700 0.153 0.000 1.269 332 T CA -0.372 61.897 62.100 0.281 0.000 1.076 332 T CB 1.769 70.765 68.868 0.213 0.000 1.209 332 T HN 0.691 nan 8.240 nan 0.000 0.474 333 S N 3.449 119.205 115.700 0.094 0.000 2.405 333 S HA 0.311 4.783 4.470 0.003 0.000 0.291 333 S C 1.455 176.075 174.600 0.034 0.000 1.137 333 S CA -0.628 57.596 58.200 0.040 0.000 1.061 333 S CB -0.079 63.113 63.200 -0.013 0.000 1.001 333 S HN 0.564 nan 8.310 nan 0.000 0.507 334 V N 5.179 125.116 119.914 0.039 0.000 2.358 334 V HA 0.066 4.187 4.120 0.003 0.000 0.246 334 V C 0.652 176.757 176.094 0.018 0.000 1.047 334 V CA 1.045 63.363 62.300 0.031 0.000 1.035 334 V CB -0.435 31.407 31.823 0.032 0.000 0.658 334 V HN 0.729 nan 8.190 nan 0.000 0.452 335 L N 0.355 121.586 121.223 0.012 0.000 2.518 335 L HA 0.763 5.105 4.340 0.003 0.000 0.262 335 L C -0.013 176.855 176.870 -0.002 0.000 0.982 335 L CA -0.608 54.235 54.840 0.004 0.000 0.873 335 L CB 0.793 42.855 42.059 0.006 0.000 1.198 335 L HN 0.050 nan 8.230 nan 0.000 0.427 336 A N 5.504 128.319 122.820 -0.010 0.000 2.507 336 A HA 0.499 4.821 4.320 0.003 0.000 0.235 336 A C -2.116 175.459 177.584 -0.015 0.000 1.070 336 A CA -0.719 51.307 52.037 -0.018 0.000 0.768 336 A CB -0.777 18.207 19.000 -0.027 0.000 1.011 336 A HN 0.684 nan 8.150 nan 0.000 0.502 337 P HA 0.035 nan 4.420 nan 0.000 0.251 337 P C -0.291 177.001 177.300 -0.014 0.000 1.154 337 P CA 1.026 64.117 63.100 -0.016 0.000 0.805 337 P CB 0.078 31.766 31.700 -0.020 0.000 0.759 338 S N 1.683 117.377 115.700 -0.011 0.000 2.697 338 S HA 0.794 5.266 4.470 0.003 0.000 0.289 338 S C 0.331 174.926 174.600 -0.008 0.000 1.149 338 S CA -0.783 57.411 58.200 -0.010 0.000 0.850 338 S CB 1.155 64.350 63.200 -0.008 0.000 1.151 338 S HN 0.386 nan 8.310 nan 0.000 0.491 339 G N 0.000 108.796 108.800 -0.007 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925