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 1o69_1_A DATA FIRST_RESID 12 DATA SEQUENCE GNELKYIEEV FKSNYIAPLG EFVNRFEQSV KDYSKSENAL ALNSATAALH DATA SEQUENCE LALRVAGVKQ DDIVLASSFT FIASVAPICY LKAKPVFIDC DETYNIDVDL DATA SEQUENCE LKLAIKECEK KPKALILTHL YGNAAKMDEI VEICKENDIV LIEDAAEALG DATA SEQUENCE SFYKNKALGT FGEFGVYSYN GNKIITTSGG GMLIGKNKEK IEKARFYSTQ DATA SEQUENCE ARENCLHYEH LDYGYNYRLS NVLGAIGVAQ MEVLEQRVLK KREIYEWYKE DATA SEQUENCE FLGEYFSFLD ELENSRSNRW LSTALINFDK NELNACQKDI NISQKNITLH DATA SEQUENCE PKISKLIEDL KNKQIETRPL WKAMHTQEVF KGAKAYLNGN SELFFQKGIC DATA SEQUENCE LPSGTAMSKD DVYEISKLIL KSIK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 12 G C 0.000 174.807 174.900 -0.155 0.000 0.946 12 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 13 N N 0.176 118.719 118.700 -0.262 0.000 2.314 13 N HA 0.112 4.853 4.740 0.002 0.000 0.200 13 N C 1.322 176.482 175.510 -0.583 0.000 1.135 13 N CA 0.267 52.997 53.050 -0.534 0.000 0.835 13 N CB 0.929 38.847 38.487 -0.948 0.000 0.989 13 N HN 0.490 nan 8.380 nan 0.000 0.478 14 E N 0.869 120.898 120.200 -0.285 0.000 2.038 14 E HA -0.089 4.262 4.350 0.002 0.000 0.195 14 E C 1.840 178.341 176.600 -0.165 0.000 1.000 14 E CA 0.910 57.203 56.400 -0.179 0.000 0.803 14 E CB -0.158 29.480 29.700 -0.103 0.000 0.750 14 E HN 0.291 nan 8.360 nan 0.000 0.448 15 L N 0.625 121.765 121.223 -0.138 0.000 2.093 15 L HA -0.155 4.186 4.340 0.002 0.000 0.208 15 L C 2.505 179.317 176.870 -0.098 0.000 1.085 15 L CA 1.126 55.912 54.840 -0.090 0.000 0.755 15 L CB -0.335 41.692 42.059 -0.053 0.000 0.904 15 L HN 0.110 nan 8.230 nan 0.000 0.435 16 K N 0.076 120.382 120.400 -0.155 0.000 2.032 16 K HA -0.221 4.100 4.320 0.002 0.000 0.209 16 K C 2.149 178.733 176.600 -0.027 0.000 1.048 16 K CA 1.785 58.004 56.287 -0.114 0.000 0.927 16 K CB -0.305 32.075 32.500 -0.199 0.000 0.712 16 K HN 0.310 nan 8.250 nan 0.000 0.441 17 Y N 0.510 120.729 120.300 -0.136 0.000 2.242 17 Y HA -0.142 4.409 4.550 0.002 0.000 0.291 17 Y C 2.367 177.926 175.900 -0.568 0.000 1.137 17 Y CA 0.359 58.263 58.100 -0.326 0.000 1.181 17 Y CB -0.049 38.234 38.460 -0.295 0.000 0.989 17 Y HN 0.018 nan 8.280 nan 0.000 0.527 18 I N 0.527 120.938 120.570 -0.264 0.000 2.208 18 I HA -0.304 3.868 4.170 0.002 0.000 0.245 18 I C 2.010 177.915 176.117 -0.353 0.000 1.097 18 I CA 1.554 62.615 61.300 -0.397 0.000 1.363 18 I CB -0.366 37.487 38.000 -0.244 0.000 1.051 18 I HN 0.325 nan 8.210 nan 0.000 0.413 19 E N 0.651 120.792 120.200 -0.098 0.000 2.085 19 E HA -0.250 4.101 4.350 0.002 0.000 0.194 19 E C 2.056 178.676 176.600 0.033 0.000 0.994 19 E CA 1.279 57.712 56.400 0.055 0.000 0.801 19 E CB -0.089 29.657 29.700 0.076 0.000 0.743 19 E HN 0.520 nan 8.360 nan 0.000 0.453 20 E N 0.326 120.516 120.200 -0.017 0.000 2.110 20 E HA -0.159 4.192 4.350 0.002 0.000 0.193 20 E C 2.203 178.808 176.600 0.008 0.000 0.988 20 E CA 0.973 57.411 56.400 0.062 0.000 0.804 20 E CB 0.042 29.860 29.700 0.198 0.000 0.745 20 E HN 0.073 nan 8.360 nan 0.000 0.458 21 V N 0.801 120.546 119.914 -0.282 0.000 2.287 21 V HA -0.265 3.856 4.120 0.002 0.000 0.248 21 V C 1.964 178.016 176.094 -0.070 0.000 1.053 21 V CA 1.822 63.964 62.300 -0.264 0.000 1.027 21 V CB -0.558 30.926 31.823 -0.566 0.000 0.646 21 V HN 0.264 nan 8.190 nan 0.000 0.447 22 F N -0.083 119.874 119.950 0.011 0.000 2.186 22 F HA -0.140 4.388 4.527 0.002 0.000 0.299 22 F C 2.505 178.358 175.800 0.088 0.000 1.090 22 F CA 1.348 59.373 58.000 0.041 0.000 1.307 22 F CB -0.196 38.813 39.000 0.015 0.000 1.019 22 F HN 0.035 nan 8.300 nan 0.000 0.489 23 K N -0.057 120.512 120.400 0.282 0.000 2.103 23 K HA -0.107 4.215 4.320 0.002 0.000 0.204 23 K C 1.928 178.747 176.600 0.364 0.000 1.052 23 K CA 1.627 58.066 56.287 0.254 0.000 0.945 23 K CB -0.176 32.444 32.500 0.200 0.000 0.722 23 K HN 0.214 nan 8.250 nan 0.000 0.443 24 S N -0.016 115.858 115.700 0.289 0.000 2.540 24 S HA 0.001 4.472 4.470 0.002 0.000 0.218 24 S C 1.373 176.067 174.600 0.156 0.000 0.977 24 S CA -0.230 58.100 58.200 0.218 0.000 0.918 24 S CB -0.131 63.148 63.200 0.133 0.000 0.806 24 S HN 0.240 nan 8.310 nan 0.000 0.496 25 N N 2.330 121.177 118.700 0.246 0.000 2.094 25 N HA -0.269 4.472 4.740 0.002 0.000 0.191 25 N C 1.824 177.440 175.510 0.176 0.000 1.023 25 N CA 2.038 55.205 53.050 0.194 0.000 0.857 25 N CB -0.521 38.100 38.487 0.223 0.000 1.013 25 N HN 0.844 nan 8.380 nan 0.000 0.426 26 Y N -0.671 119.675 120.300 0.076 0.000 2.403 26 Y HA 0.044 4.595 4.550 0.002 0.000 0.291 26 Y C 2.101 178.030 175.900 0.049 0.000 1.143 26 Y CA 0.778 58.913 58.100 0.059 0.000 1.257 26 Y CB -0.188 38.304 38.460 0.053 0.000 0.984 26 Y HN 0.065 nan 8.280 nan 0.000 0.550 27 I N -0.608 119.665 120.570 -0.496 0.000 4.624 27 I HA 0.438 4.609 4.170 0.002 0.000 0.327 27 I C 1.063 177.035 176.117 -0.242 0.000 1.295 27 I CA -0.098 60.893 61.300 -0.516 0.000 1.267 27 I CB 0.282 37.679 38.000 -1.006 0.000 1.249 27 I HN 0.213 nan 8.210 nan 0.000 0.440 28 A N 1.495 124.218 122.820 -0.160 0.000 2.257 28 A HA 0.609 4.931 4.320 0.002 0.000 0.289 28 A C -2.302 175.252 177.584 -0.049 0.000 1.095 28 A CA -1.003 50.984 52.037 -0.084 0.000 0.836 28 A CB -0.621 18.360 19.000 -0.031 0.000 1.111 28 A HN 0.073 nan 8.150 nan 0.000 0.497 29 P HA 0.192 nan 4.420 nan 0.000 0.267 29 P C -0.417 176.877 177.300 -0.010 0.000 1.200 29 P CA -0.257 62.823 63.100 -0.035 0.000 0.772 29 P CB 0.216 31.886 31.700 -0.050 0.000 0.855 30 L N 2.630 123.853 121.223 0.000 0.000 2.513 30 L HA 0.295 4.636 4.340 0.002 0.000 0.272 30 L C 1.251 178.137 176.870 0.026 0.000 1.187 30 L CA 1.367 56.220 54.840 0.021 0.000 0.895 30 L CB -0.917 41.154 42.059 0.020 0.000 1.147 30 L HN 0.743 nan 8.230 nan 0.000 0.483 31 G N 2.897 111.728 108.800 0.051 0.000 2.198 31 G HA2 -0.365 3.597 3.960 0.002 0.000 0.260 31 G HA3 -0.365 3.597 3.960 0.002 0.000 0.260 31 G C 0.844 175.774 174.900 0.049 0.000 1.025 31 G CA 0.781 45.920 45.100 0.064 0.000 0.769 31 G HN 0.965 nan 8.290 nan 0.000 0.507 32 E N -0.787 119.426 120.200 0.022 0.000 2.070 32 E HA -0.180 4.171 4.350 0.002 0.000 0.197 32 E C 1.931 178.422 176.600 -0.182 0.000 1.004 32 E CA 1.569 57.909 56.400 -0.101 0.000 0.805 32 E CB -0.222 29.386 29.700 -0.154 0.000 0.744 32 E HN 0.618 nan 8.360 nan 0.000 0.451 33 F N 0.154 120.071 119.950 -0.055 0.000 2.325 33 F HA -0.081 4.447 4.527 0.002 0.000 0.299 33 F C 2.267 178.070 175.800 0.005 0.000 1.090 33 F CA 0.561 58.519 58.000 -0.070 0.000 1.392 33 F CB -0.126 38.806 39.000 -0.113 0.000 1.053 33 F HN -0.043 nan 8.300 nan 0.000 0.521 34 V N 0.344 120.367 119.914 0.181 0.000 2.295 34 V HA -0.320 3.801 4.120 0.002 0.000 0.246 34 V C 1.832 177.998 176.094 0.121 0.000 1.049 34 V CA 2.252 64.658 62.300 0.178 0.000 1.024 34 V CB -0.853 31.048 31.823 0.130 0.000 0.648 34 V HN 0.387 nan 8.190 nan 0.000 0.447 35 N N -0.164 118.564 118.700 0.047 0.000 2.069 35 N HA -0.192 4.549 4.740 0.002 0.000 0.191 35 N C 2.058 177.568 175.510 0.000 0.000 1.031 35 N CA 1.293 54.346 53.050 0.004 0.000 0.852 35 N CB -0.203 38.262 38.487 -0.036 0.000 1.018 35 N HN 0.422 nan 8.380 nan 0.000 0.423 36 R N -0.073 120.407 120.500 -0.033 0.000 2.096 36 R HA -0.094 4.247 4.340 0.002 0.000 0.235 36 R C 1.937 178.296 176.300 0.098 0.000 1.127 36 R CA 0.882 56.957 56.100 -0.042 0.000 0.968 36 R CB -0.316 29.869 30.300 -0.192 0.000 0.861 36 R HN 0.227 nan 8.270 nan 0.000 0.440 37 F N 2.315 122.237 119.950 -0.046 0.000 2.134 37 F HA -0.150 4.378 4.527 0.002 0.000 0.299 37 F C 1.716 177.504 175.800 -0.020 0.000 1.097 37 F CA 1.512 59.488 58.000 -0.041 0.000 1.264 37 F CB -0.390 38.572 39.000 -0.063 0.000 1.001 37 F HN -0.022 nan 8.300 nan 0.000 0.479 38 E N -0.558 119.621 120.200 -0.035 0.000 2.077 38 E HA -0.289 4.062 4.350 0.002 0.000 0.193 38 E C 2.123 178.703 176.600 -0.033 0.000 0.989 38 E CA 1.326 57.651 56.400 -0.124 0.000 0.800 38 E CB -0.271 29.389 29.700 -0.067 0.000 0.746 38 E HN 0.276 nan 8.360 nan 0.000 0.452 39 Q N 0.728 120.533 119.800 0.009 0.000 2.061 39 Q HA -0.174 4.167 4.340 0.002 0.000 0.204 39 Q C 2.185 178.219 176.000 0.057 0.000 0.984 39 Q CA 2.235 58.051 55.803 0.023 0.000 0.846 39 Q CB -0.455 28.288 28.738 0.008 0.000 0.902 39 Q HN 0.268 nan 8.270 nan 0.000 0.421 40 S N -1.515 114.239 115.700 0.091 0.000 2.399 40 S HA -0.094 4.377 4.470 0.002 0.000 0.231 40 S C 1.958 176.650 174.600 0.154 0.000 1.022 40 S CA 1.255 59.536 58.200 0.135 0.000 0.983 40 S CB -0.588 62.718 63.200 0.177 0.000 0.803 40 S HN 0.186 nan 8.310 nan 0.000 0.480 41 V N 1.794 121.769 119.914 0.102 0.000 2.453 41 V HA -0.059 4.062 4.120 0.002 0.000 0.247 41 V C 2.654 178.839 176.094 0.152 0.000 1.048 41 V CA 1.846 64.217 62.300 0.117 0.000 1.049 41 V CB -0.677 31.162 31.823 0.027 0.000 0.672 41 V HN 0.451 nan 8.190 nan 0.000 0.457 42 K N 0.034 120.490 120.400 0.094 0.000 2.057 42 K HA -0.194 4.127 4.320 0.002 0.000 0.207 42 K C 1.930 178.587 176.600 0.095 0.000 1.049 42 K CA 1.841 58.177 56.287 0.081 0.000 0.931 42 K CB -0.293 32.232 32.500 0.041 0.000 0.714 42 K HN 0.414 nan 8.250 nan 0.000 0.440 43 D N -0.273 120.190 120.400 0.105 0.000 2.104 43 D HA -0.189 4.452 4.640 0.002 0.000 0.194 43 D C 1.755 178.138 176.300 0.139 0.000 0.994 43 D CA 1.194 55.256 54.000 0.104 0.000 0.830 43 D CB -0.278 40.587 40.800 0.108 0.000 0.959 43 D HN 0.197 nan 8.370 nan 0.000 0.452 44 Y N 1.382 121.730 120.300 0.080 0.000 2.153 44 Y HA -0.199 4.353 4.550 0.002 0.000 0.289 44 Y C 2.520 178.499 175.900 0.131 0.000 1.127 44 Y CA 2.107 60.272 58.100 0.108 0.000 1.131 44 Y CB -0.128 38.386 38.460 0.090 0.000 0.995 44 Y HN -0.003 nan 8.280 nan 0.000 0.505 45 S N -1.131 114.718 115.700 0.248 0.000 2.496 45 S HA 0.006 4.478 4.470 0.002 0.000 0.224 45 S C 0.812 175.455 174.600 0.072 0.000 0.996 45 S CA 0.559 58.854 58.200 0.159 0.000 0.927 45 S CB -0.053 63.298 63.200 0.252 0.000 0.774 45 S HN 0.409 nan 8.310 nan 0.000 0.524 46 K N 0.713 121.152 120.400 0.065 0.000 3.274 46 K HA -0.133 4.188 4.320 0.002 0.000 0.300 46 K C 0.166 176.772 176.600 0.010 0.000 1.230 46 K CA 0.937 57.240 56.287 0.026 0.000 0.884 46 K CB -2.838 29.665 32.500 0.006 0.000 1.242 46 K HN 0.572 nan 8.250 nan 0.000 0.467 47 S N 0.362 116.080 115.700 0.031 0.000 2.585 47 S HA 0.137 4.608 4.470 0.002 0.000 0.273 47 S C 1.321 175.921 174.600 0.001 0.000 1.339 47 S CA -0.172 58.031 58.200 0.005 0.000 1.028 47 S CB 0.812 64.025 63.200 0.021 0.000 0.906 47 S HN 0.250 nan 8.310 nan 0.000 0.528 48 E N 1.780 121.968 120.200 -0.019 0.000 2.371 48 E HA 0.086 4.437 4.350 0.002 0.000 0.194 48 E C -0.226 176.366 176.600 -0.013 0.000 1.012 48 E CA 0.349 56.738 56.400 -0.018 0.000 0.860 48 E CB 0.126 29.808 29.700 -0.031 0.000 0.811 48 E HN 0.499 nan 8.360 nan 0.000 0.502 49 N N 0.150 118.843 118.700 -0.011 0.000 2.310 49 N HA 0.469 5.210 4.740 0.002 0.000 0.292 49 N C -1.440 174.075 175.510 0.007 0.000 1.049 49 N CA -0.248 52.800 53.050 -0.002 0.000 0.849 49 N CB 2.301 40.785 38.487 -0.005 0.000 1.532 49 N HN -0.069 nan 8.380 nan 0.000 0.479 50 A N 1.463 124.286 122.820 0.006 0.000 2.455 50 A HA 0.676 4.997 4.320 0.002 0.000 0.300 50 A C -1.673 175.903 177.584 -0.012 0.000 1.040 50 A CA -0.564 51.470 52.037 -0.006 0.000 0.697 50 A CB 1.418 20.404 19.000 -0.024 0.000 1.265 50 A HN 0.496 nan 8.150 nan 0.000 0.407 51 L N 2.273 123.489 121.223 -0.012 0.000 2.406 51 L HA 0.799 5.140 4.340 0.002 0.000 0.270 51 L C -0.017 176.840 176.870 -0.021 0.000 0.982 51 L CA -0.184 54.657 54.840 0.002 0.000 0.843 51 L CB 1.416 43.500 42.059 0.041 0.000 1.225 51 L HN 1.055 nan 8.230 nan 0.000 0.412 52 A N 6.272 129.073 122.820 -0.031 0.000 2.320 52 A HA 0.750 5.071 4.320 0.002 0.000 0.287 52 A C -0.767 176.849 177.584 0.053 0.000 1.181 52 A CA -0.220 51.799 52.037 -0.030 0.000 0.831 52 A CB 0.107 19.105 19.000 -0.003 0.000 1.102 52 A HN 0.783 nan 8.150 nan 0.000 0.513 53 L N 1.270 122.532 121.223 0.064 0.000 2.277 53 L HA 0.393 4.734 4.340 0.002 0.000 0.254 53 L C 0.958 177.877 176.870 0.082 0.000 1.044 53 L CA -0.965 53.916 54.840 0.068 0.000 0.842 53 L CB 1.834 43.892 42.059 -0.002 0.000 1.422 53 L HN 0.839 nan 8.230 nan 0.000 0.422 54 N N -0.805 117.934 118.700 0.065 0.000 2.515 54 N HA -0.031 4.710 4.740 0.002 0.000 0.185 54 N C -0.135 175.407 175.510 0.053 0.000 1.109 54 N CA 0.414 53.513 53.050 0.082 0.000 0.903 54 N CB 0.155 38.710 38.487 0.113 0.000 0.969 54 N HN 0.598 nan 8.380 nan 0.000 0.450 55 S N -3.623 112.070 115.700 -0.012 0.000 2.587 55 S HA 0.696 5.167 4.470 0.002 0.000 0.269 55 S C 0.303 174.875 174.600 -0.046 0.000 1.154 55 S CA -0.515 57.682 58.200 -0.004 0.000 0.824 55 S CB 0.958 64.138 63.200 -0.033 0.000 1.118 55 S HN 0.108 nan 8.310 nan 0.000 0.462 56 A N 1.094 123.900 122.820 -0.024 0.000 1.968 56 A HA 0.122 4.443 4.320 0.002 0.000 0.217 56 A C 1.948 179.459 177.584 -0.122 0.000 1.169 56 A CA 2.054 54.052 52.037 -0.066 0.000 0.638 56 A CB -1.591 17.370 19.000 -0.065 0.000 0.812 56 A HN 0.906 nan 8.150 nan 0.000 0.446 57 T N 0.485 114.966 114.554 -0.122 0.000 2.708 57 T HA -0.073 4.278 4.350 0.002 0.000 0.266 57 T C 2.236 176.834 174.700 -0.171 0.000 1.037 57 T CA 1.606 63.626 62.100 -0.135 0.000 1.146 57 T CB -0.445 68.372 68.868 -0.085 0.000 0.865 57 T HN 0.595 nan 8.240 nan 0.000 0.435 58 A N 1.420 124.040 122.820 -0.333 0.000 1.940 58 A HA 0.102 4.423 4.320 0.002 0.000 0.219 58 A C 2.629 179.949 177.584 -0.440 0.000 1.176 58 A CA 1.911 53.493 52.037 -0.758 0.000 0.631 58 A CB -1.069 17.171 19.000 -1.266 0.000 0.814 58 A HN 0.520 nan 8.150 nan 0.000 0.446 59 A N -0.269 122.392 122.820 -0.264 0.000 1.873 59 A HA -0.011 4.310 4.320 0.002 0.000 0.215 59 A C 2.165 179.644 177.584 -0.176 0.000 1.186 59 A CA 1.447 53.379 52.037 -0.175 0.000 0.616 59 A CB -0.614 18.314 19.000 -0.120 0.000 0.823 59 A HN 0.466 nan 8.150 nan 0.000 0.442 60 L N -1.477 119.649 121.223 -0.162 0.000 2.042 60 L HA -0.246 4.095 4.340 0.002 0.000 0.210 60 L C 2.626 179.427 176.870 -0.115 0.000 1.076 60 L CA 1.910 56.656 54.840 -0.158 0.000 0.749 60 L CB -0.813 41.147 42.059 -0.165 0.000 0.893 60 L HN 0.652 nan 8.230 nan 0.000 0.432 61 H N 0.222 119.178 119.070 -0.191 0.000 2.319 61 H HA -0.198 4.359 4.556 0.002 0.000 0.297 61 H C 2.392 177.618 175.328 -0.170 0.000 1.097 61 H CA 1.588 57.560 56.048 -0.127 0.000 1.285 61 H CB 0.160 29.910 29.762 -0.020 0.000 1.368 61 H HN 0.228 nan 8.280 nan 0.000 0.495 62 L N 0.157 121.266 121.223 -0.188 0.000 2.046 62 L HA -0.153 4.188 4.340 0.002 0.000 0.208 62 L C 3.090 179.787 176.870 -0.289 0.000 1.077 62 L CA 0.804 55.507 54.840 -0.229 0.000 0.747 62 L CB -0.606 41.387 42.059 -0.109 0.000 0.896 62 L HN 0.391 nan 8.230 nan 0.000 0.432 63 A N 0.437 123.006 122.820 -0.417 0.000 1.892 63 A HA -0.212 4.109 4.320 0.002 0.000 0.218 63 A C 2.255 179.501 177.584 -0.563 0.000 1.188 63 A CA 1.660 53.183 52.037 -0.856 0.000 0.631 63 A CB -0.777 17.806 19.000 -0.696 0.000 0.822 63 A HN 0.363 nan 8.150 nan 0.000 0.447 64 L N -1.425 119.635 121.223 -0.272 0.000 2.046 64 L HA -0.174 4.167 4.340 0.002 0.000 0.208 64 L C 2.827 179.645 176.870 -0.087 0.000 1.077 64 L CA 1.824 56.583 54.840 -0.136 0.000 0.747 64 L CB -0.454 41.563 42.059 -0.070 0.000 0.896 64 L HN 0.470 nan 8.230 nan 0.000 0.432 65 R N 0.322 120.769 120.500 -0.087 0.000 2.066 65 R HA -0.144 4.198 4.340 0.002 0.000 0.232 65 R C 2.271 178.558 176.300 -0.021 0.000 1.131 65 R CA 1.851 57.911 56.100 -0.066 0.000 0.955 65 R CB -0.200 29.995 30.300 -0.176 0.000 0.851 65 R HN 0.362 nan 8.270 nan 0.000 0.432 66 V N -1.741 118.156 119.914 -0.029 0.000 2.667 66 V HA 0.072 4.194 4.120 0.002 0.000 0.252 66 V C 2.092 178.257 176.094 0.118 0.000 1.065 66 V CA 1.510 63.868 62.300 0.096 0.000 1.083 66 V CB -0.723 31.186 31.823 0.144 0.000 0.692 66 V HN 0.334 nan 8.190 nan 0.000 0.468 67 A N 0.495 123.346 122.820 0.053 0.000 2.172 67 A HA 0.358 4.679 4.320 0.002 0.000 0.216 67 A C 2.143 179.777 177.584 0.083 0.000 1.154 67 A CA 1.309 53.428 52.037 0.138 0.000 0.701 67 A CB -0.987 18.085 19.000 0.121 0.000 0.789 67 A HN 1.815 nan 8.150 nan 0.000 0.465 68 G N -1.988 106.847 108.800 0.058 0.000 2.141 68 G HA2 -0.168 3.794 3.960 0.002 0.000 0.231 68 G HA3 -0.168 3.794 3.960 0.002 0.000 0.231 68 G C 0.109 175.029 174.900 0.033 0.000 0.984 68 G CA -0.022 45.108 45.100 0.051 0.000 0.660 68 G HN 0.759 nan 8.290 nan 0.000 0.525 69 V N 1.982 121.908 119.914 0.020 0.000 2.529 69 V HA 0.428 4.549 4.120 0.002 0.000 0.292 69 V C 0.531 176.641 176.094 0.026 0.000 1.028 69 V CA 0.188 62.495 62.300 0.012 0.000 1.074 69 V CB 1.186 33.005 31.823 -0.007 0.000 0.958 69 V HN 0.330 nan 8.190 nan 0.000 0.481 70 K N 3.200 123.615 120.400 0.026 0.000 2.346 70 K HA 0.427 4.748 4.320 0.002 0.000 0.238 70 K C -0.370 176.249 176.600 0.033 0.000 1.039 70 K CA -1.117 55.192 56.287 0.038 0.000 0.861 70 K CB 1.113 33.635 32.500 0.038 0.000 1.278 70 K HN 0.661 nan 8.250 nan 0.000 0.460 71 Q N 1.130 120.955 119.800 0.041 0.000 2.304 71 Q HA -0.110 4.231 4.340 0.002 0.000 0.301 71 Q C -0.645 175.368 176.000 0.023 0.000 1.063 71 Q CA 1.087 56.911 55.803 0.035 0.000 0.947 71 Q CB 0.100 28.862 28.738 0.040 0.000 1.201 71 Q HN 0.524 nan 8.270 nan 0.000 0.389 72 D N 1.200 121.610 120.400 0.017 0.000 2.978 72 D HA -0.189 4.452 4.640 0.002 0.000 0.205 72 D C -0.812 175.488 176.300 0.001 0.000 1.093 72 D CA 1.358 55.363 54.000 0.010 0.000 1.006 72 D CB -0.767 40.040 40.800 0.013 0.000 1.116 72 D HN 0.620 nan 8.370 nan 0.000 0.419 73 D N 0.044 120.443 120.400 -0.001 0.000 2.368 73 D HA 0.168 4.809 4.640 0.002 0.000 0.240 73 D C 1.025 177.307 176.300 -0.029 0.000 1.169 73 D CA 0.001 53.994 54.000 -0.011 0.000 0.906 73 D CB 0.589 41.384 40.800 -0.010 0.000 1.187 73 D HN 0.043 nan 8.370 nan 0.000 0.435 74 I N 1.345 121.892 120.570 -0.038 0.000 2.353 74 I HA 0.214 4.385 4.170 0.002 0.000 0.293 74 I C 0.005 176.071 176.117 -0.085 0.000 0.992 74 I CA -0.643 60.620 61.300 -0.062 0.000 1.268 74 I CB 1.046 39.015 38.000 -0.051 0.000 1.387 74 I HN -0.036 nan 8.210 nan 0.000 0.478 75 V N 7.069 126.904 119.914 -0.130 0.000 2.483 75 V HA 0.423 4.544 4.120 0.002 0.000 0.297 75 V C 0.189 176.147 176.094 -0.226 0.000 1.027 75 V CA -0.716 61.490 62.300 -0.157 0.000 0.855 75 V CB 2.028 33.754 31.823 -0.162 0.000 0.995 75 V HN 0.457 nan 8.190 nan 0.000 0.424 76 L N 3.997 125.107 121.223 -0.188 0.000 2.418 76 L HA 0.837 5.178 4.340 0.002 0.000 0.265 76 L C 0.453 177.177 176.870 -0.244 0.000 1.143 76 L CA 0.111 54.824 54.840 -0.212 0.000 0.809 76 L CB 1.210 43.184 42.059 -0.141 0.000 1.124 76 L HN 0.822 nan 8.230 nan 0.000 0.456 77 A N 1.171 123.822 122.820 -0.281 0.000 2.606 77 A HA 0.611 4.932 4.320 0.002 0.000 0.293 77 A C -0.796 176.762 177.584 -0.044 0.000 1.082 77 A CA -0.569 51.341 52.037 -0.211 0.000 0.685 77 A CB 1.369 20.172 19.000 -0.327 0.000 1.284 77 A HN 0.530 nan 8.150 nan 0.000 0.408 78 S N 0.560 116.268 115.700 0.014 0.000 2.533 78 S HA 0.231 4.703 4.470 0.002 0.000 0.282 78 S C 1.377 176.126 174.600 0.248 0.000 1.304 78 S CA 0.363 58.627 58.200 0.106 0.000 1.063 78 S CB 1.404 64.624 63.200 0.034 0.000 0.881 78 S HN 0.923 nan 8.310 nan 0.000 0.493 79 S N 2.055 117.933 115.700 0.298 0.000 2.377 79 S HA 0.033 4.504 4.470 0.002 0.000 0.223 79 S C 0.454 175.199 174.600 0.241 0.000 1.030 79 S CA 0.434 58.792 58.200 0.263 0.000 0.970 79 S CB -0.135 63.272 63.200 0.345 0.000 0.830 79 S HN 0.616 nan 8.310 nan 0.000 0.473 80 F N 2.778 122.798 119.950 0.117 0.000 2.462 80 F HA 0.567 5.095 4.527 0.002 0.000 0.354 80 F C 0.187 176.007 175.800 0.033 0.000 1.192 80 F CA -0.148 57.933 58.000 0.136 0.000 1.173 80 F CB -0.012 39.128 39.000 0.234 0.000 1.402 80 F HN 0.040 nan 8.300 nan 0.000 0.595 81 T N 5.041 119.569 114.554 -0.044 0.000 2.693 81 T HA 0.328 4.679 4.350 0.002 0.000 0.304 81 T C -1.753 172.588 174.700 -0.599 0.000 1.471 81 T CA -0.516 61.323 62.100 -0.436 0.000 0.993 81 T CB 0.525 69.242 68.868 -0.252 0.000 1.554 81 T HN 0.102 nan 8.240 nan 0.000 0.496 82 F N 2.479 121.707 119.950 -1.203 0.000 2.394 82 F HA 0.511 5.039 4.527 0.002 0.000 0.340 82 F C 1.277 176.819 175.800 -0.430 0.000 1.105 82 F CA -1.686 55.652 58.000 -1.102 0.000 1.124 82 F CB 0.319 38.418 39.000 -1.502 0.000 1.145 82 F HN 0.644 nan 8.300 nan 0.000 0.505 83 I N 4.819 125.257 120.570 -0.220 0.000 2.530 83 I HA -0.223 3.948 4.170 0.002 0.000 0.257 83 I C 1.928 177.733 176.117 -0.521 0.000 1.179 83 I CA 1.579 62.736 61.300 -0.238 0.000 1.440 83 I CB -0.090 37.882 38.000 -0.047 0.000 1.087 83 I HN 0.784 nan 8.210 nan 0.000 0.440 84 A N -0.280 121.830 122.820 -1.184 0.000 2.024 84 A HA -0.203 4.119 4.320 0.002 0.000 0.220 84 A C 2.332 179.622 177.584 -0.491 0.000 1.164 84 A CA 2.073 53.594 52.037 -0.860 0.000 0.643 84 A CB -0.677 17.668 19.000 -1.092 0.000 0.806 84 A HN 0.520 nan 8.150 nan 0.000 0.451 85 S N -0.917 114.520 115.700 -0.438 0.000 2.453 85 S HA -0.046 4.425 4.470 0.002 0.000 0.231 85 S C 1.624 176.080 174.600 -0.238 0.000 1.005 85 S CA 1.443 59.471 58.200 -0.288 0.000 0.949 85 S CB -0.130 62.917 63.200 -0.255 0.000 0.774 85 S HN 0.900 nan 8.310 nan 0.000 0.510 86 V N -2.072 117.719 119.914 -0.206 0.000 3.612 86 V HA 0.518 4.639 4.120 0.002 0.000 0.268 86 V C 2.015 178.011 176.094 -0.164 0.000 1.365 86 V CA 0.394 62.609 62.300 -0.142 0.000 1.044 86 V CB -0.666 31.153 31.823 -0.008 0.000 0.820 86 V HN 0.274 nan 8.190 nan 0.000 0.444 87 A N 1.613 124.290 122.820 -0.238 0.000 1.958 87 A HA -0.081 4.240 4.320 0.002 0.000 0.221 87 A C 0.545 177.512 177.584 -1.029 0.000 1.178 87 A CA 2.550 54.329 52.037 -0.430 0.000 0.642 87 A CB -1.899 16.884 19.000 -0.361 0.000 0.816 87 A HN 0.599 nan 8.150 nan 0.000 0.453 88 P HA -0.116 nan 4.420 nan 0.000 0.219 88 P C 1.257 178.227 177.300 -0.550 0.000 1.146 88 P CA 0.797 63.260 63.100 -1.061 0.000 0.808 88 P CB -0.127 31.296 31.700 -0.462 0.000 0.779 89 I N -1.061 119.295 120.570 -0.357 0.000 2.163 89 I HA -0.311 3.861 4.170 0.002 0.000 0.243 89 I C 2.077 178.114 176.117 -0.134 0.000 1.085 89 I CA 1.495 62.678 61.300 -0.195 0.000 1.347 89 I CB -0.950 36.949 38.000 -0.170 0.000 1.044 89 I HN 0.063 nan 8.210 nan 0.000 0.408 90 C N -0.064 119.149 119.300 -0.144 0.000 2.425 90 C HA -0.179 4.282 4.460 0.002 0.000 0.277 90 C C 2.684 177.704 174.990 0.049 0.000 1.280 90 C CA 0.432 59.436 59.018 -0.024 0.000 1.744 90 C CB -1.360 26.386 27.740 0.010 0.000 1.989 90 C HN 0.471 nan 8.230 nan 0.000 0.491 91 Y N 0.745 120.984 120.300 -0.101 0.000 2.207 91 Y HA -0.144 4.407 4.550 0.002 0.000 0.287 91 Y C 2.285 178.160 175.900 -0.042 0.000 1.156 91 Y CA 0.549 58.567 58.100 -0.137 0.000 1.182 91 Y CB -0.341 37.862 38.460 -0.428 0.000 0.979 91 Y HN 0.279 nan 8.280 nan 0.000 0.521 92 L N 0.065 121.360 121.223 0.120 0.000 2.591 92 L HA 0.008 4.349 4.340 0.002 0.000 0.228 92 L C 0.501 177.416 176.870 0.076 0.000 1.133 92 L CA 0.400 55.311 54.840 0.118 0.000 0.880 92 L CB -0.218 41.897 42.059 0.092 0.000 1.033 92 L HN 0.179 nan 8.230 nan 0.000 0.450 93 K N -0.393 120.044 120.400 0.061 0.000 3.129 93 K HA -0.188 4.133 4.320 0.002 0.000 0.273 93 K C 0.338 176.955 176.600 0.029 0.000 1.123 93 K CA 0.408 56.723 56.287 0.047 0.000 0.800 93 K CB -1.686 30.844 32.500 0.050 0.000 1.238 93 K HN 0.383 nan 8.250 nan 0.000 0.492 94 A N 0.982 123.808 122.820 0.010 0.000 2.246 94 A HA 0.545 4.866 4.320 0.002 0.000 0.291 94 A C 0.059 177.631 177.584 -0.020 0.000 1.103 94 A CA -0.324 51.706 52.037 -0.012 0.000 0.844 94 A CB 0.587 19.566 19.000 -0.035 0.000 1.136 94 A HN 0.095 nan 8.150 nan 0.000 0.500 95 K N 1.552 121.926 120.400 -0.042 0.000 2.339 95 K HA 0.436 4.758 4.320 0.002 0.000 0.264 95 K C -2.872 173.648 176.600 -0.133 0.000 0.986 95 K CA -2.133 54.126 56.287 -0.046 0.000 0.866 95 K CB 1.579 34.063 32.500 -0.026 0.000 1.103 95 K HN 0.458 nan 8.250 nan 0.000 0.441 96 P HA 0.241 nan 4.420 nan 0.000 0.284 96 P C -0.526 176.446 177.300 -0.547 0.000 1.253 96 P CA -0.547 62.238 63.100 -0.525 0.000 0.800 96 P CB 1.156 32.348 31.700 -0.846 0.000 0.961 97 V N 4.186 123.749 119.914 -0.585 0.000 2.443 97 V HA 0.343 4.464 4.120 0.002 0.000 0.293 97 V C -0.184 175.642 176.094 -0.447 0.000 1.021 97 V CA -0.389 61.700 62.300 -0.352 0.000 0.848 97 V CB 0.715 32.481 31.823 -0.095 0.000 0.998 97 V HN 0.363 nan 8.190 nan 0.000 0.424 98 F N 5.029 124.962 119.950 -0.028 0.000 2.399 98 F HA 0.667 5.195 4.527 0.002 0.000 0.334 98 F C 0.272 176.110 175.800 0.063 0.000 1.097 98 F CA -0.568 57.416 58.000 -0.027 0.000 1.076 98 F CB 1.383 40.348 39.000 -0.059 0.000 1.162 98 F HN 0.236 nan 8.300 nan 0.000 0.495 99 I N 1.930 122.642 120.570 0.237 0.000 2.466 99 I HA 0.222 4.393 4.170 0.002 0.000 0.289 99 I C -0.369 175.853 176.117 0.175 0.000 1.026 99 I CA -0.916 60.489 61.300 0.173 0.000 1.078 99 I CB 1.554 39.602 38.000 0.080 0.000 1.249 99 I HN 0.477 nan 8.210 nan 0.000 0.429 100 D N 3.919 124.401 120.400 0.137 0.000 2.369 100 D HA 0.200 4.841 4.640 0.002 0.000 0.241 100 D C -0.381 176.013 176.300 0.158 0.000 1.271 100 D CA -0.074 54.004 54.000 0.129 0.000 0.942 100 D CB 1.300 42.120 40.800 0.034 0.000 1.129 100 D HN 0.677 nan 8.370 nan 0.000 0.476 101 C N 0.131 119.545 119.300 0.190 0.000 2.531 101 C HA 0.823 5.284 4.460 0.002 0.000 0.369 101 C C -0.092 175.049 174.990 0.251 0.000 1.258 101 C CA -0.688 58.498 59.018 0.280 0.000 1.876 101 C CB 1.150 29.193 27.740 0.505 0.000 2.256 101 C HN 0.687 nan 8.230 nan 0.000 0.510 102 D N -0.409 120.172 120.400 0.302 0.000 2.627 102 D HA 0.243 4.884 4.640 0.002 0.000 0.259 102 D C 1.028 177.567 176.300 0.399 0.000 1.164 102 D CA -0.281 53.882 54.000 0.272 0.000 1.087 102 D CB 0.000 40.910 40.800 0.183 0.000 1.217 102 D HN 0.734 nan 8.370 nan 0.000 0.630 103 E N -0.551 119.833 120.200 0.307 0.000 2.463 103 E HA -0.157 4.194 4.350 0.002 0.000 0.201 103 E C 1.168 177.810 176.600 0.070 0.000 1.045 103 E CA 1.401 57.969 56.400 0.280 0.000 0.872 103 E CB -0.919 28.909 29.700 0.214 0.000 0.797 103 E HN 0.580 nan 8.360 nan 0.000 0.538 104 T N -3.786 110.831 114.554 0.105 0.000 3.081 104 T HA 0.035 4.386 4.350 0.002 0.000 0.250 104 T C 0.726 175.455 174.700 0.050 0.000 1.100 104 T CA 0.319 62.416 62.100 -0.004 0.000 1.038 104 T CB -0.764 68.159 68.868 0.091 0.000 0.962 104 T HN 0.406 nan 8.240 nan 0.000 0.516 105 Y N -0.372 120.115 120.300 0.312 0.000 4.928 105 Y HA -0.228 4.323 4.550 0.003 0.000 0.272 105 Y C 0.324 176.481 175.900 0.428 0.000 0.889 105 Y CA -0.002 58.386 58.100 0.479 0.000 1.783 105 Y CB -1.897 36.784 38.460 0.368 0.000 1.218 105 Y HN 0.344 nan 8.280 nan 0.000 0.500 106 N N 1.018 119.971 118.700 0.421 0.000 2.518 106 N HA 0.465 5.206 4.740 0.002 0.000 0.284 106 N C -0.059 175.578 175.510 0.211 0.000 1.230 106 N CA -0.738 52.468 53.050 0.260 0.000 0.941 106 N CB 0.945 39.532 38.487 0.167 0.000 1.219 106 N HN 0.062 nan 8.380 nan 0.000 0.560 107 I N 0.829 121.472 120.570 0.122 0.000 2.906 107 I HA -0.203 3.968 4.170 0.002 0.000 0.301 107 I C 0.718 176.885 176.117 0.084 0.000 1.221 107 I CA 0.542 61.898 61.300 0.092 0.000 1.435 107 I CB -0.085 37.930 38.000 0.024 0.000 1.345 107 I HN 0.449 nan 8.210 nan 0.000 0.558 108 D N 5.348 125.802 120.400 0.091 0.000 2.351 108 D HA 0.102 4.743 4.640 0.002 0.000 0.251 108 D C 0.947 177.266 176.300 0.032 0.000 1.137 108 D CA -0.347 53.697 54.000 0.074 0.000 0.879 108 D CB 1.326 42.173 40.800 0.078 0.000 1.181 108 D HN 0.267 nan 8.370 nan 0.000 0.448 109 V N 3.554 123.484 119.914 0.026 0.000 2.287 109 V HA -0.230 3.891 4.120 0.002 0.000 0.248 109 V C 1.606 177.693 176.094 -0.011 0.000 1.053 109 V CA 1.810 64.112 62.300 0.003 0.000 1.027 109 V CB -0.490 31.340 31.823 0.011 0.000 0.646 109 V HN 0.682 nan 8.190 nan 0.000 0.447 110 D N -0.055 120.345 120.400 -0.000 0.000 2.117 110 D HA -0.117 4.524 4.640 0.002 0.000 0.197 110 D C 2.120 178.399 176.300 -0.036 0.000 0.987 110 D CA 1.201 55.194 54.000 -0.012 0.000 0.829 110 D CB -0.217 40.586 40.800 0.005 0.000 0.961 110 D HN 0.337 nan 8.370 nan 0.000 0.460 111 L N 0.074 121.282 121.223 -0.026 0.000 2.156 111 L HA -0.101 4.240 4.340 0.002 0.000 0.208 111 L C 2.334 179.119 176.870 -0.143 0.000 1.095 111 L CA 0.247 55.054 54.840 -0.056 0.000 0.770 111 L CB -0.267 41.803 42.059 0.018 0.000 0.914 111 L HN 0.089 nan 8.230 nan 0.000 0.439 112 L N 0.350 121.515 121.223 -0.096 0.000 2.017 112 L HA -0.218 4.123 4.340 0.002 0.000 0.208 112 L C 2.451 179.229 176.870 -0.153 0.000 1.073 112 L CA 1.885 56.653 54.840 -0.121 0.000 0.745 112 L CB -0.474 41.541 42.059 -0.074 0.000 0.894 112 L HN 0.062 nan 8.230 nan 0.000 0.432 113 K N -0.871 119.460 120.400 -0.116 0.000 2.026 113 K HA -0.192 4.129 4.320 0.002 0.000 0.208 113 K C 2.022 178.530 176.600 -0.153 0.000 1.048 113 K CA 1.660 57.883 56.287 -0.107 0.000 0.929 113 K CB -0.551 31.909 32.500 -0.067 0.000 0.713 113 K HN 0.246 nan 8.250 nan 0.000 0.439 114 L N 1.121 122.231 121.223 -0.187 0.000 2.012 114 L HA -0.205 4.136 4.340 0.002 0.000 0.210 114 L C 2.179 178.772 176.870 -0.461 0.000 1.073 114 L CA 2.059 56.750 54.840 -0.248 0.000 0.748 114 L CB -0.783 41.153 42.059 -0.205 0.000 0.891 114 L HN 0.184 nan 8.230 nan 0.000 0.431 115 A N -0.504 121.877 122.820 -0.732 0.000 1.902 115 A HA -0.192 4.130 4.320 0.002 0.000 0.217 115 A C 2.270 179.636 177.584 -0.365 0.000 1.181 115 A CA 2.149 53.621 52.037 -0.940 0.000 0.623 115 A CB -0.888 17.670 19.000 -0.736 0.000 0.818 115 A HN 0.523 nan 8.150 nan 0.000 0.443 116 I N 0.112 120.537 120.570 -0.242 0.000 2.179 116 I HA -0.294 3.877 4.170 0.002 0.000 0.242 116 I C 2.552 178.608 176.117 -0.101 0.000 1.088 116 I CA 1.960 63.179 61.300 -0.135 0.000 1.357 116 I CB -0.228 37.709 38.000 -0.105 0.000 1.051 116 I HN 0.509 nan 8.210 nan 0.000 0.409 117 K N 1.416 121.751 120.400 -0.108 0.000 2.147 117 K HA -0.169 4.152 4.320 0.002 0.000 0.205 117 K C 1.443 178.018 176.600 -0.041 0.000 1.049 117 K CA 1.625 57.873 56.287 -0.065 0.000 0.936 117 K CB -0.201 32.264 32.500 -0.058 0.000 0.722 117 K HN 0.384 nan 8.250 nan 0.000 0.446 118 E N 0.355 120.527 120.200 -0.048 0.000 2.489 118 E HA 0.030 4.381 4.350 0.002 0.000 0.193 118 E C -0.140 176.488 176.600 0.047 0.000 1.057 118 E CA -0.327 56.089 56.400 0.027 0.000 0.866 118 E CB 0.140 29.908 29.700 0.114 0.000 0.916 118 E HN 0.227 nan 8.360 nan 0.000 0.500 119 C N 2.358 121.663 119.300 0.008 0.000 2.633 119 C HA 0.089 4.551 4.460 0.002 0.000 0.415 119 C C 1.963 176.960 174.990 0.012 0.000 1.393 119 C CA 0.578 59.606 59.018 0.015 0.000 1.700 119 C CB 0.092 27.824 27.740 -0.014 0.000 2.541 119 C HN 0.594 nan 8.230 nan 0.000 0.603 120 E N 2.960 123.171 120.200 0.019 0.000 2.204 120 E HA -0.102 4.250 4.350 0.002 0.000 0.194 120 E C 0.825 177.428 176.600 0.005 0.000 0.989 120 E CA 1.307 57.715 56.400 0.013 0.000 0.824 120 E CB 0.182 29.890 29.700 0.015 0.000 0.756 120 E HN 0.800 nan 8.360 nan 0.000 0.477 121 K N -1.106 119.294 120.400 0.001 0.000 2.375 121 K HA 0.550 4.872 4.320 0.002 0.000 0.249 121 K C -0.521 176.073 176.600 -0.011 0.000 0.942 121 K CA -0.091 56.193 56.287 -0.004 0.000 0.806 121 K CB 1.935 34.433 32.500 -0.004 0.000 1.227 121 K HN 0.161 nan 8.250 nan 0.000 0.430 122 K N 3.205 123.598 120.400 -0.012 0.000 2.416 122 K HA 0.228 4.550 4.320 0.002 0.000 0.283 122 K C -2.543 174.043 176.600 -0.024 0.000 1.037 122 K CA -1.259 55.017 56.287 -0.019 0.000 0.995 122 K CB -0.595 31.896 32.500 -0.015 0.000 0.938 122 K HN 0.436 nan 8.250 nan 0.000 0.475 123 P HA 0.147 nan 4.420 nan 0.000 0.271 123 P C 0.232 177.511 177.300 -0.035 0.000 1.216 123 P CA -0.435 62.639 63.100 -0.043 0.000 0.771 123 P CB 1.076 32.740 31.700 -0.060 0.000 0.864 124 K N 1.239 121.620 120.400 -0.032 0.000 2.116 124 K HA 0.154 4.475 4.320 0.002 0.000 0.203 124 K C 0.794 177.384 176.600 -0.018 0.000 1.052 124 K CA 0.945 57.220 56.287 -0.019 0.000 0.952 124 K CB 0.115 32.608 32.500 -0.012 0.000 0.729 124 K HN 0.612 nan 8.250 nan 0.000 0.446 125 A N 0.584 123.382 122.820 -0.037 0.000 2.609 125 A HA 0.587 4.908 4.320 0.002 0.000 0.291 125 A C -1.924 175.620 177.584 -0.066 0.000 1.096 125 A CA -0.764 51.252 52.037 -0.035 0.000 0.684 125 A CB 1.373 20.357 19.000 -0.028 0.000 1.282 125 A HN 0.076 nan 8.150 nan 0.000 0.412 126 L N 0.905 122.091 121.223 -0.063 0.000 2.381 126 L HA 0.735 5.076 4.340 0.002 0.000 0.274 126 L C -1.391 175.423 176.870 -0.093 0.000 0.988 126 L CA -0.264 54.522 54.840 -0.090 0.000 0.824 126 L CB 1.241 43.251 42.059 -0.082 0.000 1.263 126 L HN 0.558 nan 8.230 nan 0.000 0.410 127 I N 6.022 126.518 120.570 -0.124 0.000 2.297 127 I HA 0.275 4.447 4.170 0.002 0.000 0.291 127 I C -0.773 175.257 176.117 -0.146 0.000 1.033 127 I CA -0.548 60.673 61.300 -0.132 0.000 1.253 127 I CB 1.368 39.277 38.000 -0.153 0.000 1.396 127 I HN 0.475 nan 8.210 nan 0.000 0.476 128 L N 7.306 128.427 121.223 -0.169 0.000 2.265 128 L HA 0.454 4.795 4.340 0.002 0.000 0.289 128 L C 0.008 176.680 176.870 -0.331 0.000 1.033 128 L CA 0.366 55.068 54.840 -0.230 0.000 0.814 128 L CB 1.304 43.209 42.059 -0.258 0.000 1.203 128 L HN 0.441 nan 8.230 nan 0.000 0.423 129 T N 4.279 118.671 114.554 -0.270 0.000 2.856 129 T HA 0.338 4.689 4.350 0.002 0.000 0.292 129 T C -0.344 174.169 174.700 -0.313 0.000 0.980 129 T CA -0.150 61.792 62.100 -0.263 0.000 1.091 129 T CB 0.156 68.911 68.868 -0.189 0.000 0.936 129 T HN 0.388 nan 8.240 nan 0.000 0.503 130 H N 3.279 122.326 119.070 -0.039 0.000 2.746 130 H HA 0.282 4.839 4.556 0.002 0.000 0.269 130 H C -0.262 175.083 175.328 0.029 0.000 1.248 130 H CA -0.655 55.397 56.048 0.007 0.000 1.258 130 H CB 0.371 30.140 29.762 0.013 0.000 1.441 130 H HN 0.269 nan 8.280 nan 0.000 0.508 131 L N 3.499 124.807 121.223 0.142 0.000 2.367 131 L HA 0.048 4.390 4.340 0.002 0.000 0.275 131 L C 0.098 177.118 176.870 0.250 0.000 1.129 131 L CA 0.265 55.126 54.840 0.035 0.000 0.839 131 L CB -0.134 41.867 42.059 -0.096 0.000 1.133 131 L HN 0.616 nan 8.230 nan 0.000 0.453 132 Y N 3.587 124.097 120.300 0.350 0.000 4.538 132 Y HA -0.272 4.279 4.550 0.002 0.000 0.225 132 Y C 1.577 177.691 175.900 0.357 0.000 1.074 132 Y CA 0.926 59.286 58.100 0.433 0.000 1.942 132 Y CB -1.752 36.874 38.460 0.277 0.000 1.618 132 Y HN 0.950 nan 8.280 nan 0.000 0.642 133 G N -1.207 107.811 108.800 0.363 0.000 2.199 133 G HA2 -0.330 3.631 3.960 0.002 0.000 0.254 133 G HA3 -0.330 3.631 3.960 0.002 0.000 0.254 133 G C 0.019 175.032 174.900 0.188 0.000 0.982 133 G CA 0.004 45.251 45.100 0.245 0.000 0.632 133 G HN 0.390 nan 8.290 nan 0.000 0.529 134 N N 1.438 120.274 118.700 0.227 0.000 2.492 134 N HA 0.519 5.260 4.740 0.002 0.000 0.262 134 N C 0.631 176.238 175.510 0.161 0.000 1.202 134 N CA 0.775 53.920 53.050 0.158 0.000 0.926 134 N CB 1.076 39.652 38.487 0.148 0.000 1.078 134 N HN 0.823 nan 8.380 nan 0.000 0.454 135 A N 1.276 124.156 122.820 0.100 0.000 2.477 135 A HA 0.504 4.825 4.320 0.002 0.000 0.246 135 A C 0.673 178.356 177.584 0.165 0.000 1.078 135 A CA -0.363 51.719 52.037 0.075 0.000 0.770 135 A CB -0.088 18.992 19.000 0.133 0.000 1.011 135 A HN 0.750 nan 8.150 nan 0.000 0.494 136 A N 2.415 125.370 122.820 0.226 0.000 2.267 136 A HA 0.457 4.778 4.320 0.002 0.000 0.271 136 A C 0.461 178.013 177.584 -0.052 0.000 1.131 136 A CA -0.389 51.703 52.037 0.093 0.000 0.818 136 A CB 0.126 19.144 19.000 0.029 0.000 1.118 136 A HN 0.752 nan 8.150 nan 0.000 0.501 137 K N 1.145 121.520 120.400 -0.041 0.000 2.111 137 K HA 0.095 4.416 4.320 0.002 0.000 0.249 137 K C 0.503 176.957 176.600 -0.243 0.000 1.157 137 K CA -0.321 55.937 56.287 -0.048 0.000 1.048 137 K CB 0.103 32.624 32.500 0.035 0.000 1.498 137 K HN 0.533 nan 8.250 nan 0.000 0.344 138 M N 0.912 120.082 119.600 -0.715 0.000 2.132 138 M HA -0.127 4.354 4.480 0.002 0.000 0.263 138 M C 1.022 177.098 176.300 -0.373 0.000 1.065 138 M CA 1.577 56.374 55.300 -0.839 0.000 1.122 138 M CB -0.557 30.963 32.600 -1.800 0.000 1.365 138 M HN 0.408 nan 8.290 nan 0.000 0.411 139 D N 0.661 120.971 120.400 -0.151 0.000 2.116 139 D HA -0.183 4.459 4.640 0.002 0.000 0.193 139 D C 1.989 178.300 176.300 0.017 0.000 0.998 139 D CA 1.495 55.532 54.000 0.061 0.000 0.836 139 D CB -0.165 40.746 40.800 0.184 0.000 0.951 139 D HN 0.388 nan 8.370 nan 0.000 0.449 140 E N 0.053 120.255 120.200 0.003 0.000 2.072 140 E HA -0.037 4.314 4.350 0.002 0.000 0.191 140 E C 2.321 178.903 176.600 -0.029 0.000 0.985 140 E CA 0.424 56.822 56.400 -0.002 0.000 0.801 140 E CB -0.119 29.585 29.700 0.006 0.000 0.750 140 E HN 0.320 nan 8.360 nan 0.000 0.452 141 I N -0.000 120.530 120.570 -0.067 0.000 2.353 141 I HA -0.204 3.967 4.170 0.002 0.000 0.248 141 I C 2.023 178.106 176.117 -0.057 0.000 1.119 141 I CA 0.492 61.749 61.300 -0.072 0.000 1.417 141 I CB -0.053 37.886 38.000 -0.103 0.000 1.078 141 I HN -0.005 nan 8.210 nan 0.000 0.421 142 V N 0.992 120.874 119.914 -0.054 0.000 2.295 142 V HA -0.296 3.825 4.120 0.002 0.000 0.246 142 V C 2.559 178.655 176.094 0.003 0.000 1.049 142 V CA 2.280 64.577 62.300 -0.005 0.000 1.024 142 V CB -0.611 31.243 31.823 0.051 0.000 0.648 142 V HN 0.478 nan 8.190 nan 0.000 0.447 143 E N 0.656 120.859 120.200 0.005 0.000 2.077 143 E HA -0.211 4.140 4.350 0.002 0.000 0.193 143 E C 1.908 178.504 176.600 -0.006 0.000 0.989 143 E CA 1.747 58.151 56.400 0.007 0.000 0.800 143 E CB -0.471 29.238 29.700 0.014 0.000 0.746 143 E HN 0.591 nan 8.360 nan 0.000 0.452 144 I N -0.017 120.543 120.570 -0.016 0.000 2.226 144 I HA -0.349 3.822 4.170 0.002 0.000 0.245 144 I C 2.363 178.464 176.117 -0.026 0.000 1.100 144 I CA 1.085 62.371 61.300 -0.024 0.000 1.374 144 I CB -0.274 37.705 38.000 -0.035 0.000 1.057 144 I HN 0.296 nan 8.210 nan 0.000 0.413 145 C N 0.358 119.642 119.300 -0.026 0.000 2.446 145 C HA -0.164 4.297 4.460 0.002 0.000 0.277 145 C C 2.835 177.815 174.990 -0.016 0.000 1.275 145 C CA 0.885 59.888 59.018 -0.025 0.000 1.727 145 C CB -0.886 26.840 27.740 -0.024 0.000 2.010 145 C HN 0.457 nan 8.230 nan 0.000 0.486 146 K N 1.353 121.747 120.400 -0.010 0.000 2.032 146 K HA -0.184 4.138 4.320 0.002 0.000 0.209 146 K C 2.189 178.783 176.600 -0.009 0.000 1.048 146 K CA 2.286 58.569 56.287 -0.007 0.000 0.927 146 K CB -0.236 32.264 32.500 -0.000 0.000 0.712 146 K HN 0.525 nan 8.250 nan 0.000 0.441 147 E N 0.944 121.138 120.200 -0.009 0.000 2.204 147 E HA -0.135 4.216 4.350 0.002 0.000 0.194 147 E C 1.307 177.899 176.600 -0.014 0.000 0.989 147 E CA 1.504 57.898 56.400 -0.010 0.000 0.824 147 E CB -0.556 29.138 29.700 -0.010 0.000 0.756 147 E HN 0.484 nan 8.360 nan 0.000 0.477 148 N N 0.020 118.709 118.700 -0.018 0.000 2.230 148 N HA 0.038 4.780 4.740 0.002 0.000 0.202 148 N C -0.295 175.205 175.510 -0.018 0.000 1.119 148 N CA 0.798 53.836 53.050 -0.021 0.000 0.851 148 N CB 0.599 39.068 38.487 -0.030 0.000 0.990 148 N HN 0.388 nan 8.380 nan 0.000 0.497 149 D N 0.693 121.085 120.400 -0.014 0.000 2.699 149 D HA -0.160 4.481 4.640 0.002 0.000 0.239 149 D C -0.267 176.027 176.300 -0.011 0.000 1.136 149 D CA 0.387 54.381 54.000 -0.010 0.000 0.668 149 D CB -1.870 38.925 40.800 -0.008 0.000 1.060 149 D HN 0.303 nan 8.370 nan 0.000 0.429 150 I N 0.229 120.791 120.570 -0.014 0.000 2.377 150 I HA 0.418 4.589 4.170 0.002 0.000 0.293 150 I C 0.878 176.991 176.117 -0.006 0.000 0.987 150 I CA -1.070 60.220 61.300 -0.016 0.000 1.185 150 I CB 2.025 40.007 38.000 -0.030 0.000 1.341 150 I HN -0.015 nan 8.210 nan 0.000 0.455 151 V N 6.871 126.791 119.914 0.008 0.000 2.479 151 V HA 0.017 4.138 4.120 0.002 0.000 0.281 151 V C 0.077 176.188 176.094 0.029 0.000 1.031 151 V CA -0.252 62.068 62.300 0.034 0.000 1.038 151 V CB 0.993 32.865 31.823 0.083 0.000 0.981 151 V HN 0.366 nan 8.190 nan 0.000 0.478 152 L N 7.964 129.202 121.223 0.025 0.000 2.265 152 L HA 0.522 4.864 4.340 0.002 0.000 0.288 152 L C -0.302 176.601 176.870 0.055 0.000 1.058 152 L CA 0.421 55.270 54.840 0.015 0.000 0.809 152 L CB 0.542 42.604 42.059 0.006 0.000 1.179 152 L HN 0.512 nan 8.230 nan 0.000 0.429 153 I N 5.024 125.616 120.570 0.036 0.000 2.355 153 I HA 0.297 4.468 4.170 0.002 0.000 0.288 153 I C -0.117 175.987 176.117 -0.021 0.000 0.999 153 I CA -0.455 60.879 61.300 0.056 0.000 1.163 153 I CB 1.261 39.274 38.000 0.022 0.000 1.316 153 I HN 0.578 nan 8.210 nan 0.000 0.454 154 E N 4.544 124.740 120.200 -0.006 0.000 2.194 154 E HA 0.082 4.433 4.350 0.002 0.000 0.284 154 E C -0.739 175.811 176.600 -0.083 0.000 1.035 154 E CA -0.431 55.940 56.400 -0.049 0.000 0.836 154 E CB 1.091 30.837 29.700 0.077 0.000 1.070 154 E HN 0.381 nan 8.360 nan 0.000 0.401 155 D N 2.952 123.269 120.400 -0.138 0.000 2.494 155 D HA 0.153 4.794 4.640 0.002 0.000 0.217 155 D C -0.332 175.930 176.300 -0.063 0.000 1.153 155 D CA -0.357 53.565 54.000 -0.129 0.000 0.954 155 D CB 0.432 41.133 40.800 -0.165 0.000 1.034 155 D HN 0.409 nan 8.370 nan 0.000 0.518 156 A N 3.273 126.093 122.820 -0.001 0.000 2.684 156 A HA 0.525 4.846 4.320 0.002 0.000 0.288 156 A C 1.805 179.435 177.584 0.076 0.000 1.337 156 A CA 0.252 52.373 52.037 0.139 0.000 0.946 156 A CB -0.245 18.884 19.000 0.216 0.000 1.093 156 A HN 0.573 nan 8.150 nan 0.000 0.543 157 A N 1.231 124.021 122.820 -0.049 0.000 1.917 157 A HA -0.197 4.124 4.320 0.002 0.000 0.219 157 A C 1.840 179.282 177.584 -0.237 0.000 1.182 157 A CA 1.726 53.689 52.037 -0.123 0.000 0.633 157 A CB -0.276 18.638 19.000 -0.143 0.000 0.819 157 A HN 0.722 nan 8.150 nan 0.000 0.448 158 E N -1.090 118.953 120.200 -0.262 0.000 2.474 158 E HA 0.417 4.768 4.350 0.002 0.000 0.195 158 E C 0.820 177.305 176.600 -0.192 0.000 1.039 158 E CA 0.552 56.667 56.400 -0.475 0.000 0.881 158 E CB 0.121 29.524 29.700 -0.496 0.000 0.970 158 E HN 0.436 nan 8.360 nan 0.000 0.486 159 A N 1.325 124.112 122.820 -0.056 0.000 2.564 159 A HA 0.253 4.574 4.320 0.002 0.000 0.279 159 A C 0.268 177.840 177.584 -0.020 0.000 1.232 159 A CA -0.535 51.521 52.037 0.033 0.000 0.950 159 A CB 0.035 19.098 19.000 0.104 0.000 1.138 159 A HN 0.240 nan 8.150 nan 0.000 0.526 160 L N 0.653 121.781 121.223 -0.159 0.000 2.462 160 L HA 0.525 4.867 4.340 0.002 0.000 0.272 160 L C 1.144 177.883 176.870 -0.219 0.000 1.166 160 L CA 1.810 56.398 54.840 -0.420 0.000 0.880 160 L CB 0.220 41.888 42.059 -0.651 0.000 1.142 160 L HN 0.782 nan 8.230 nan 0.000 0.473 161 G N 2.353 111.095 108.800 -0.097 0.000 2.195 161 G HA2 -0.231 3.731 3.960 0.002 0.000 0.224 161 G HA3 -0.231 3.731 3.960 0.002 0.000 0.224 161 G C 0.384 175.455 174.900 0.285 0.000 0.990 161 G CA 0.135 45.363 45.100 0.214 0.000 0.639 161 G HN 0.809 nan 8.290 nan 0.000 0.514 162 S N 0.113 115.858 115.700 0.074 0.000 2.586 162 S HA 0.822 5.293 4.470 0.002 0.000 0.274 162 S C -0.570 173.980 174.600 -0.084 0.000 1.281 162 S CA -0.007 58.252 58.200 0.098 0.000 1.035 162 S CB 1.087 64.306 63.200 0.031 0.000 0.962 162 S HN 0.337 nan 8.310 nan 0.000 0.512 163 F N 0.832 120.843 119.950 0.103 0.000 2.599 163 F HA 0.479 5.007 4.527 0.002 0.000 0.311 163 F C -0.756 175.158 175.800 0.190 0.000 1.076 163 F CA -0.931 57.157 58.000 0.147 0.000 0.937 163 F CB 1.518 40.574 39.000 0.092 0.000 1.282 163 F HN 0.569 nan 8.300 nan 0.000 0.460 164 Y N 2.098 122.584 120.300 0.310 0.000 2.346 164 Y HA 0.381 4.932 4.550 0.002 0.000 0.332 164 Y C -0.169 175.916 175.900 0.309 0.000 0.985 164 Y CA -1.481 56.748 58.100 0.215 0.000 1.112 164 Y CB 1.237 39.712 38.460 0.025 0.000 1.170 164 Y HN 0.664 nan 8.280 nan 0.000 0.447 165 K N 5.679 126.028 120.400 -0.086 0.000 3.156 165 K HA -0.339 3.983 4.320 0.002 0.000 0.266 165 K C -0.057 176.621 176.600 0.129 0.000 0.966 165 K CA 1.059 57.328 56.287 -0.029 0.000 0.719 165 K CB -1.137 31.327 32.500 -0.061 0.000 1.333 165 K HN 0.955 nan 8.250 nan 0.000 0.468 166 N N -1.304 117.488 118.700 0.154 0.000 2.800 166 N HA -0.196 4.545 4.740 0.002 0.000 0.250 166 N C -0.170 175.523 175.510 0.306 0.000 1.078 166 N CA 1.792 54.922 53.050 0.134 0.000 0.804 166 N CB -0.525 37.963 38.487 0.002 0.000 1.135 166 N HN 0.635 nan 8.380 nan 0.000 0.565 167 K N 0.579 121.234 120.400 0.425 0.000 2.292 167 K HA 0.649 4.970 4.320 0.002 0.000 0.257 167 K C -0.343 176.388 176.600 0.218 0.000 0.940 167 K CA -0.379 56.063 56.287 0.258 0.000 0.811 167 K CB 1.312 33.780 32.500 -0.052 0.000 1.120 167 K HN 0.104 nan 8.250 nan 0.000 0.428 168 A N 5.098 127.831 122.820 -0.146 0.000 2.492 168 A HA 0.181 4.502 4.320 0.002 0.000 0.254 168 A C 0.151 177.680 177.584 -0.092 0.000 1.091 168 A CA -0.311 51.345 52.037 -0.635 0.000 0.768 168 A CB -0.205 18.516 19.000 -0.464 0.000 1.028 168 A HN 0.808 nan 8.150 nan 0.000 0.498 169 L N 2.200 123.383 121.223 -0.067 0.000 2.559 169 L HA 0.208 4.549 4.340 0.002 0.000 0.282 169 L C 1.584 178.552 176.870 0.164 0.000 1.232 169 L CA 1.434 56.297 54.840 0.038 0.000 0.885 169 L CB -0.056 41.812 42.059 -0.319 0.000 1.131 169 L HN 1.210 nan 8.230 nan 0.000 0.498 170 G N 1.461 110.385 108.800 0.206 0.000 2.259 170 G HA2 -0.287 3.674 3.960 0.002 0.000 0.217 170 G HA3 -0.287 3.674 3.960 0.002 0.000 0.217 170 G C 0.714 175.639 174.900 0.040 0.000 1.001 170 G CA 0.308 45.438 45.100 0.049 0.000 0.627 170 G HN 0.702 nan 8.290 nan 0.000 0.501 171 T N -1.959 112.634 114.554 0.064 0.000 3.069 171 T HA 0.515 4.866 4.350 0.002 0.000 0.252 171 T C 1.654 176.256 174.700 -0.163 0.000 1.053 171 T CA 0.746 62.796 62.100 -0.083 0.000 0.964 171 T CB -0.214 68.559 68.868 -0.159 0.000 1.005 171 T HN 0.158 nan 8.240 nan 0.000 0.532 172 F N 2.412 122.348 119.950 -0.024 0.000 2.387 172 F HA 0.421 4.949 4.527 0.002 0.000 0.294 172 F C 1.997 177.771 175.800 -0.043 0.000 1.093 172 F CA -0.182 57.801 58.000 -0.028 0.000 1.420 172 F CB -0.590 38.390 39.000 -0.034 0.000 1.086 172 F HN 0.323 nan 8.300 nan 0.000 0.531 173 G N -0.493 108.397 108.800 0.151 0.000 2.580 173 G HA2 0.132 4.093 3.960 0.002 0.000 0.278 173 G HA3 0.132 4.093 3.960 0.002 0.000 0.278 173 G C 0.604 175.474 174.900 -0.050 0.000 1.212 173 G CA -0.223 44.909 45.100 0.052 0.000 0.939 173 G HN 0.212 nan 8.290 nan 0.000 0.513 174 E N -1.103 119.034 120.200 -0.104 0.000 2.153 174 E HA -0.016 4.335 4.350 0.002 0.000 0.194 174 E C -0.197 176.033 176.600 -0.617 0.000 0.988 174 E CA 0.889 57.084 56.400 -0.341 0.000 0.811 174 E CB -0.087 29.422 29.700 -0.318 0.000 0.746 174 E HN 0.321 nan 8.360 nan 0.000 0.466 175 F N -1.664 118.263 119.950 -0.038 0.000 2.599 175 F HA 0.665 5.193 4.527 0.002 0.000 0.311 175 F C 0.384 176.132 175.800 -0.086 0.000 1.076 175 F CA -0.613 57.350 58.000 -0.061 0.000 0.937 175 F CB 2.428 41.393 39.000 -0.060 0.000 1.282 175 F HN -0.115 nan 8.300 nan 0.000 0.460 176 G N 0.506 109.342 108.800 0.060 0.000 2.619 176 G HA2 0.686 4.647 3.960 0.002 0.000 0.296 176 G HA3 0.686 4.647 3.960 0.002 0.000 0.296 176 G C -2.285 172.467 174.900 -0.247 0.000 1.334 176 G CA -0.877 44.153 45.100 -0.117 0.000 0.934 176 G HN 0.519 nan 8.290 nan 0.000 0.476 177 V N 0.746 120.454 119.914 -0.344 0.000 2.760 177 V HA 0.548 4.669 4.120 0.002 0.000 0.309 177 V C -1.294 174.566 176.094 -0.391 0.000 1.077 177 V CA -0.709 61.400 62.300 -0.318 0.000 0.910 177 V CB 1.504 33.224 31.823 -0.172 0.000 1.008 177 V HN 0.745 nan 8.190 nan 0.000 0.424 178 Y N 1.447 121.705 120.300 -0.069 0.000 2.509 178 Y HA 0.704 5.255 4.550 0.002 0.000 0.341 178 Y C 0.472 176.225 175.900 -0.246 0.000 1.038 178 Y CA -0.730 57.254 58.100 -0.193 0.000 1.089 178 Y CB 2.344 40.666 38.460 -0.230 0.000 1.241 178 Y HN 0.567 nan 8.280 nan 0.000 0.468 179 S N 0.623 116.178 115.700 -0.243 0.000 2.532 179 S HA 0.504 4.975 4.470 0.002 0.000 0.301 179 S C -1.270 173.015 174.600 -0.525 0.000 1.083 179 S CA -0.441 57.626 58.200 -0.221 0.000 1.025 179 S CB 0.554 63.666 63.200 -0.147 0.000 1.056 179 S HN 0.601 nan 8.310 nan 0.000 0.494 180 Y N 1.821 122.165 120.300 0.073 0.000 2.696 180 Y HA 0.405 4.957 4.550 0.002 0.000 0.255 180 Y C 0.777 176.714 175.900 0.061 0.000 1.103 180 Y CA -0.891 57.257 58.100 0.079 0.000 1.126 180 Y CB -0.012 38.546 38.460 0.163 0.000 1.197 180 Y HN 0.527 nan 8.280 nan 0.000 0.574 181 N N 0.875 119.650 118.700 0.125 0.000 2.297 181 N HA -0.037 4.704 4.740 0.002 0.000 0.232 181 N C 1.615 177.195 175.510 0.117 0.000 1.311 181 N CA 1.109 54.230 53.050 0.119 0.000 0.897 181 N CB 1.015 39.567 38.487 0.109 0.000 1.137 181 N HN 0.550 nan 8.380 nan 0.000 0.449 182 G N 0.554 109.426 108.800 0.120 0.000 2.485 182 G HA2 -0.261 3.700 3.960 0.002 0.000 0.221 182 G HA3 -0.261 3.700 3.960 0.002 0.000 0.221 182 G C 1.125 176.110 174.900 0.143 0.000 1.115 182 G CA 0.744 45.915 45.100 0.118 0.000 0.751 182 G HN 0.592 nan 8.290 nan 0.000 0.567 183 N N -0.523 118.285 118.700 0.180 0.000 2.203 183 N HA 0.129 4.871 4.740 0.002 0.000 0.207 183 N C 0.341 176.111 175.510 0.433 0.000 1.130 183 N CA -0.087 53.131 53.050 0.281 0.000 0.861 183 N CB 0.302 38.973 38.487 0.307 0.000 1.005 183 N HN 0.088 nan 8.380 nan 0.000 0.507 184 K N 0.559 121.061 120.400 0.170 0.000 2.138 184 K HA 0.077 4.398 4.320 0.002 0.000 0.251 184 K C 1.479 178.136 176.600 0.094 0.000 1.015 184 K CA -0.438 55.781 56.287 -0.114 0.000 0.917 184 K CB 0.677 32.965 32.500 -0.354 0.000 1.021 184 K HN -0.028 nan 8.250 nan 0.000 0.485 185 I N 0.125 120.712 120.570 0.030 0.000 2.229 185 I HA -0.284 3.887 4.170 0.002 0.000 0.250 185 I C 0.352 176.537 176.117 0.114 0.000 1.096 185 I CA 1.619 63.040 61.300 0.201 0.000 1.358 185 I CB 0.218 38.297 38.000 0.132 0.000 1.047 185 I HN 0.418 nan 8.210 nan 0.000 0.422 186 I N -1.351 119.250 120.570 0.052 0.000 2.828 186 I HA 0.344 4.515 4.170 0.002 0.000 0.302 186 I C -0.390 175.821 176.117 0.157 0.000 1.101 186 I CA -0.219 61.143 61.300 0.102 0.000 1.031 186 I CB 2.247 40.311 38.000 0.106 0.000 1.231 186 I HN -0.163 nan 8.210 nan 0.000 0.427 187 T N 1.422 116.080 114.554 0.172 0.000 2.894 187 T HA 0.444 4.795 4.350 0.002 0.000 0.309 187 T C -0.061 174.709 174.700 0.117 0.000 1.208 187 T CA 0.028 62.238 62.100 0.183 0.000 1.016 187 T CB 1.212 70.156 68.868 0.126 0.000 1.192 187 T HN 0.688 nan 8.240 nan 0.000 0.491 188 T N 0.243 114.869 114.554 0.120 0.000 3.215 188 T HA 0.329 4.680 4.350 0.002 0.000 0.271 188 T C 0.982 175.699 174.700 0.028 0.000 1.012 188 T CA 0.500 62.594 62.100 -0.010 0.000 0.899 188 T CB -0.204 68.604 68.868 -0.100 0.000 1.089 188 T HN 0.872 nan 8.240 nan 0.000 0.552 189 S N -0.136 115.602 115.700 0.062 0.000 3.358 189 S HA -0.032 4.439 4.470 0.002 0.000 0.309 189 S C 0.706 175.358 174.600 0.086 0.000 1.247 189 S CA 1.323 59.564 58.200 0.068 0.000 0.961 189 S CB -1.497 61.731 63.200 0.046 0.000 1.074 189 S HN 2.239 nan 8.310 nan 0.000 0.625 190 G N -1.558 107.310 108.800 0.113 0.000 2.621 190 G HA2 0.546 4.507 3.960 0.002 0.000 0.355 190 G HA3 0.546 4.507 3.960 0.002 0.000 0.355 190 G C -0.228 174.764 174.900 0.154 0.000 1.509 190 G CA 0.225 45.401 45.100 0.127 0.000 1.000 190 G HN 1.678 nan 8.290 nan 0.000 0.646 191 G N -0.726 108.199 108.800 0.209 0.000 2.338 191 G HA2 0.931 4.893 3.960 0.002 0.000 0.295 191 G HA3 0.931 4.893 3.960 0.002 0.000 0.295 191 G C -0.204 174.905 174.900 0.349 0.000 1.461 191 G CA 0.558 45.812 45.100 0.257 0.000 0.817 191 G HN 2.139 nan 8.290 nan 0.000 0.556 192 G N -1.255 107.729 108.800 0.307 0.000 2.690 192 G HA2 0.729 4.690 3.960 0.002 0.000 0.291 192 G HA3 0.729 4.690 3.960 0.002 0.000 0.291 192 G C -1.409 173.631 174.900 0.233 0.000 1.403 192 G CA -0.741 44.526 45.100 0.279 0.000 0.864 192 G HN 0.966 nan 8.290 nan 0.000 0.480 193 M N 0.975 120.709 119.600 0.223 0.000 2.326 193 M HA 0.652 5.133 4.480 0.002 0.000 0.306 193 M C -1.621 174.676 176.300 -0.005 0.000 1.054 193 M CA -0.983 54.368 55.300 0.084 0.000 0.922 193 M CB 1.954 34.648 32.600 0.157 0.000 1.632 193 M HN 0.469 nan 8.290 nan 0.000 0.436 194 L N 7.418 128.626 121.223 -0.024 0.000 2.264 194 L HA 0.748 5.089 4.340 0.002 0.000 0.289 194 L C -1.044 175.826 176.870 -0.000 0.000 1.044 194 L CA -0.243 54.581 54.840 -0.027 0.000 0.807 194 L CB 0.469 42.526 42.059 -0.004 0.000 1.192 194 L HN 0.784 nan 8.230 nan 0.000 0.425 195 I N 1.759 122.314 120.570 -0.025 0.000 2.910 195 I HA 1.087 5.258 4.170 0.002 0.000 0.310 195 I C 0.068 176.208 176.117 0.038 0.000 1.043 195 I CA -0.567 60.730 61.300 -0.006 0.000 1.053 195 I CB 2.142 40.111 38.000 -0.050 0.000 1.242 195 I HN 0.689 nan 8.210 nan 0.000 0.452 196 G N 2.374 111.165 108.800 -0.016 0.000 2.523 196 G HA2 0.275 4.236 3.960 0.002 0.000 0.291 196 G HA3 0.275 4.236 3.960 0.002 0.000 0.291 196 G C -0.472 174.329 174.900 -0.165 0.000 1.450 196 G CA -0.640 44.382 45.100 -0.131 0.000 0.790 196 G HN 0.532 nan 8.290 nan 0.000 0.496 197 K N -0.161 120.083 120.400 -0.260 0.000 2.186 197 K HA 0.050 4.371 4.320 0.002 0.000 0.202 197 K C 0.615 177.120 176.600 -0.158 0.000 1.052 197 K CA 0.263 56.438 56.287 -0.186 0.000 0.965 197 K CB 0.134 32.516 32.500 -0.198 0.000 0.746 197 K HN 0.414 nan 8.250 nan 0.000 0.457 198 N N 1.910 120.489 118.700 -0.201 0.000 2.457 198 N HA 0.023 4.765 4.740 0.002 0.000 0.250 198 N C 0.609 176.078 175.510 -0.068 0.000 0.982 198 N CA 0.077 53.050 53.050 -0.130 0.000 0.941 198 N CB 1.438 39.838 38.487 -0.146 0.000 1.120 198 N HN -0.006 nan 8.380 nan 0.000 0.505 199 K N 2.847 123.220 120.400 -0.046 0.000 2.074 199 K HA -0.199 4.122 4.320 0.002 0.000 0.209 199 K C 1.397 177.993 176.600 -0.007 0.000 1.048 199 K CA 1.490 57.764 56.287 -0.022 0.000 0.926 199 K CB 0.131 32.616 32.500 -0.026 0.000 0.713 199 K HN 0.624 nan 8.250 nan 0.000 0.444 200 E N 0.433 120.624 120.200 -0.016 0.000 2.077 200 E HA -0.215 4.137 4.350 0.002 0.000 0.193 200 E C 1.788 178.400 176.600 0.020 0.000 0.989 200 E CA 1.414 57.806 56.400 -0.013 0.000 0.800 200 E CB 0.160 29.845 29.700 -0.025 0.000 0.746 200 E HN 0.238 nan 8.360 nan 0.000 0.452 201 K N 0.189 120.622 120.400 0.056 0.000 2.057 201 K HA -0.117 4.204 4.320 0.002 0.000 0.207 201 K C 2.120 178.848 176.600 0.213 0.000 1.049 201 K CA 1.149 57.534 56.287 0.164 0.000 0.931 201 K CB -0.014 32.634 32.500 0.247 0.000 0.714 201 K HN 0.182 nan 8.250 nan 0.000 0.440 202 I N 1.544 122.218 120.570 0.174 0.000 2.315 202 I HA -0.195 3.976 4.170 0.002 0.000 0.248 202 I C 1.970 178.152 176.117 0.109 0.000 1.117 202 I CA 1.389 62.789 61.300 0.168 0.000 1.404 202 I CB -0.805 37.263 38.000 0.113 0.000 1.071 202 I HN 0.190 nan 8.210 nan 0.000 0.419 203 E N 0.851 121.089 120.200 0.063 0.000 2.153 203 E HA -0.228 4.123 4.350 0.002 0.000 0.194 203 E C 2.041 178.665 176.600 0.040 0.000 0.988 203 E CA 0.921 57.344 56.400 0.039 0.000 0.811 203 E CB -0.208 29.491 29.700 -0.002 0.000 0.746 203 E HN 0.282 nan 8.360 nan 0.000 0.466 204 K N 1.216 121.630 120.400 0.024 0.000 2.057 204 K HA -0.027 4.295 4.320 0.002 0.000 0.207 204 K C 1.916 178.576 176.600 0.100 0.000 1.049 204 K CA 1.394 57.669 56.287 -0.020 0.000 0.931 204 K CB -0.509 31.981 32.500 -0.017 0.000 0.714 204 K HN 0.059 nan 8.250 nan 0.000 0.440 205 A N 0.818 123.748 122.820 0.184 0.000 1.908 205 A HA -0.207 4.114 4.320 0.002 0.000 0.218 205 A C 2.252 179.964 177.584 0.214 0.000 1.181 205 A CA 1.922 54.105 52.037 0.243 0.000 0.627 205 A CB -0.628 18.466 19.000 0.157 0.000 0.818 205 A HN 0.408 nan 8.150 nan 0.000 0.445 206 R N -1.534 119.060 120.500 0.156 0.000 2.081 206 R HA -0.170 4.171 4.340 0.002 0.000 0.235 206 R C 1.999 178.390 176.300 0.152 0.000 1.131 206 R CA 1.873 58.054 56.100 0.136 0.000 0.960 206 R CB -0.473 29.885 30.300 0.097 0.000 0.856 206 R HN 0.560 nan 8.270 nan 0.000 0.436 207 F N 0.288 120.213 119.950 -0.041 0.000 2.095 207 F HA -0.247 4.281 4.527 0.002 0.000 0.298 207 F C 1.509 177.278 175.800 -0.052 0.000 1.104 207 F CA 1.592 59.529 58.000 -0.104 0.000 1.232 207 F CB -0.572 38.285 39.000 -0.238 0.000 0.987 207 F HN 0.047 nan 8.300 nan 0.000 0.475 208 Y N 0.500 120.788 120.300 -0.021 0.000 2.224 208 Y HA -0.243 4.308 4.550 0.002 0.000 0.289 208 Y C 2.935 178.826 175.900 -0.014 0.000 1.146 208 Y CA 0.987 59.010 58.100 -0.127 0.000 1.182 208 Y CB -0.556 37.975 38.460 0.118 0.000 0.983 208 Y HN 0.274 nan 8.280 nan 0.000 0.524 209 S N -0.788 115.051 115.700 0.232 0.000 2.507 209 S HA -0.114 4.357 4.470 0.002 0.000 0.235 209 S C 1.152 175.825 174.600 0.122 0.000 0.988 209 S CA 1.135 59.472 58.200 0.227 0.000 0.944 209 S CB -0.724 62.611 63.200 0.225 0.000 0.762 209 S HN 0.414 nan 8.310 nan 0.000 0.526 210 T N -1.663 112.911 114.554 0.033 0.000 3.448 210 T HA 0.419 4.771 4.350 0.002 0.000 0.271 210 T C -0.169 174.506 174.700 -0.042 0.000 1.002 210 T CA -0.637 61.472 62.100 0.016 0.000 0.995 210 T CB 0.190 69.079 68.868 0.036 0.000 1.153 210 T HN 0.181 nan 8.240 nan 0.000 0.510 211 Q N 0.407 120.145 119.800 -0.103 0.000 2.506 211 Q HA -0.251 4.090 4.340 0.002 0.000 0.268 211 Q C 0.784 176.668 176.000 -0.193 0.000 1.002 211 Q CA 0.788 56.505 55.803 -0.143 0.000 1.052 211 Q CB -2.682 26.028 28.738 -0.045 0.000 1.383 211 Q HN 1.859 nan 8.270 nan 0.000 0.537 212 A N -0.161 122.348 122.820 -0.518 0.000 2.667 212 A HA -0.274 4.047 4.320 0.002 0.000 0.298 212 A C 0.153 177.528 177.584 -0.348 0.000 1.483 212 A CA 1.652 53.022 52.037 -1.113 0.000 0.738 212 A CB -1.268 17.356 19.000 -0.627 0.000 1.067 212 A HN 0.398 nan 8.150 nan 0.000 0.451 213 R N 0.659 121.043 120.500 -0.194 0.000 2.308 213 R HA 0.422 4.763 4.340 0.002 0.000 0.305 213 R C 0.189 176.516 176.300 0.045 0.000 1.053 213 R CA -0.662 55.398 56.100 -0.066 0.000 0.957 213 R CB 0.737 30.975 30.300 -0.103 0.000 1.022 213 R HN 0.540 nan 8.270 nan 0.000 0.461 214 E N 1.585 121.741 120.200 -0.073 0.000 2.392 214 E HA -0.055 4.296 4.350 0.002 0.000 0.259 214 E C -0.091 176.427 176.600 -0.137 0.000 1.108 214 E CA -0.204 56.163 56.400 -0.056 0.000 0.916 214 E CB 0.491 30.127 29.700 -0.106 0.000 0.989 214 E HN 0.320 nan 8.360 nan 0.000 0.432 215 N N 1.614 120.252 118.700 -0.103 0.000 2.549 215 N HA 0.025 4.766 4.740 0.002 0.000 0.267 215 N C -1.078 174.342 175.510 -0.151 0.000 1.182 215 N CA -0.084 52.897 53.050 -0.116 0.000 1.019 215 N CB -0.759 37.679 38.487 -0.081 0.000 1.380 215 N HN 0.434 nan 8.380 nan 0.000 0.505 216 C N 0.444 119.607 119.300 -0.228 0.000 3.293 216 C HA 0.393 4.854 4.460 0.002 0.000 0.362 216 C C 1.439 176.262 174.990 -0.277 0.000 1.539 216 C CA -1.045 57.831 59.018 -0.237 0.000 1.201 216 C CB 0.026 27.597 27.740 -0.282 0.000 1.770 216 C HN 0.374 nan 8.230 nan 0.000 0.440 217 L N 1.678 122.795 121.223 -0.177 0.000 2.095 217 L HA 0.193 4.534 4.340 0.002 0.000 0.204 217 L C 1.470 178.283 176.870 -0.095 0.000 1.080 217 L CA 1.890 56.681 54.840 -0.082 0.000 0.759 217 L CB -0.750 41.331 42.059 0.036 0.000 0.914 217 L HN 0.936 nan 8.230 nan 0.000 0.439 218 H N -2.504 116.528 119.070 -0.064 0.000 2.497 218 H HA 0.191 4.748 4.556 0.002 0.000 0.348 218 H C -1.088 174.181 175.328 -0.099 0.000 1.335 218 H CA -0.944 55.102 56.048 -0.003 0.000 1.395 218 H CB -0.304 29.482 29.762 0.041 0.000 1.658 218 H HN 0.049 nan 8.280 nan 0.000 0.613 219 Y N 0.065 120.349 120.300 -0.027 0.000 2.404 219 Y HA 0.249 4.800 4.550 0.002 0.000 0.344 219 Y C 0.310 176.099 175.900 -0.184 0.000 0.995 219 Y CA 0.015 58.034 58.100 -0.135 0.000 1.201 219 Y CB 0.765 39.276 38.460 0.086 0.000 1.151 219 Y HN 0.665 nan 8.280 nan 0.000 0.517 220 E N 2.946 122.873 120.200 -0.456 0.000 2.275 220 E HA 0.390 4.741 4.350 0.002 0.000 0.270 220 E C -1.715 174.572 176.600 -0.521 0.000 0.882 220 E CA -0.675 55.545 56.400 -0.300 0.000 0.758 220 E CB 0.818 30.402 29.700 -0.194 0.000 1.195 220 E HN 0.526 nan 8.360 nan 0.000 0.419 221 H N 5.533 124.659 119.070 0.092 0.000 2.840 221 H HA 0.282 4.839 4.556 0.002 0.000 0.340 221 H C 0.211 175.600 175.328 0.103 0.000 1.004 221 H CA -0.396 55.708 56.048 0.094 0.000 1.288 221 H CB 1.301 31.111 29.762 0.081 0.000 1.607 221 H HN 0.469 nan 8.280 nan 0.000 0.522 222 L N 0.410 121.762 121.223 0.215 0.000 2.554 222 L HA 0.171 4.512 4.340 0.002 0.000 0.225 222 L C 0.439 177.425 176.870 0.194 0.000 1.104 222 L CA 0.637 55.578 54.840 0.169 0.000 0.866 222 L CB 0.338 42.470 42.059 0.122 0.000 1.047 222 L HN 0.423 nan 8.230 nan 0.000 0.468 223 D N -1.190 119.358 120.400 0.247 0.000 2.626 223 D HA 0.268 4.909 4.640 0.002 0.000 0.278 223 D C -1.431 174.963 176.300 0.157 0.000 1.211 223 D CA -0.437 53.692 54.000 0.215 0.000 0.903 223 D CB 1.912 42.887 40.800 0.291 0.000 1.408 223 D HN -0.074 nan 8.370 nan 0.000 0.454 224 Y N -1.012 119.304 120.300 0.026 0.000 2.487 224 Y HA 0.821 5.373 4.550 0.002 0.000 0.337 224 Y C 0.135 175.866 175.900 -0.281 0.000 1.076 224 Y CA -0.612 57.389 58.100 -0.165 0.000 1.115 224 Y CB 1.627 39.956 38.460 -0.218 0.000 1.235 224 Y HN 0.323 nan 8.280 nan 0.000 0.468 225 G N 0.933 109.487 108.800 -0.410 0.000 3.214 225 G HA2 0.580 4.541 3.960 0.002 0.000 0.188 225 G HA3 0.580 4.541 3.960 0.002 0.000 0.188 225 G C -2.012 172.254 174.900 -1.056 0.000 1.126 225 G CA -1.006 43.637 45.100 -0.762 0.000 0.796 225 G HN 0.638 nan 8.290 nan 0.000 0.631 226 Y N -1.421 118.723 120.300 -0.262 0.000 2.644 226 Y HA 0.537 5.088 4.550 0.002 0.000 0.338 226 Y C -0.340 175.378 175.900 -0.304 0.000 1.119 226 Y CA -1.191 56.635 58.100 -0.456 0.000 1.060 226 Y CB 1.846 39.626 38.460 -1.135 0.000 1.294 226 Y HN 0.359 nan 8.280 nan 0.000 0.472 227 N N 1.046 119.678 118.700 -0.113 0.000 2.817 227 N HA 0.184 4.925 4.740 0.002 0.000 0.234 227 N C -1.026 174.594 175.510 0.183 0.000 1.066 227 N CA 0.039 53.105 53.050 0.027 0.000 0.926 227 N CB -0.288 38.222 38.487 0.039 0.000 1.176 227 N HN 0.782 nan 8.380 nan 0.000 0.506 228 Y N 0.428 120.796 120.300 0.113 0.000 2.500 228 Y HA 0.241 4.792 4.550 0.002 0.000 0.246 228 Y C 0.731 176.675 175.900 0.074 0.000 1.146 228 Y CA -0.843 57.305 58.100 0.081 0.000 1.230 228 Y CB 0.941 39.430 38.460 0.049 0.000 1.214 228 Y HN 0.197 nan 8.280 nan 0.000 0.526 229 R N 1.889 122.527 120.500 0.229 0.000 2.491 229 R HA 0.144 4.485 4.340 0.002 0.000 0.283 229 R C -0.690 175.693 176.300 0.138 0.000 1.072 229 R CA -0.257 55.938 56.100 0.158 0.000 1.048 229 R CB 0.198 30.573 30.300 0.126 0.000 0.983 229 R HN 0.085 nan 8.270 nan 0.000 0.450 230 L N 3.113 124.411 121.223 0.126 0.000 2.456 230 L HA 0.214 4.556 4.340 0.002 0.000 0.272 230 L C -0.157 176.778 176.870 0.109 0.000 1.189 230 L CA 0.730 55.645 54.840 0.125 0.000 0.846 230 L CB 0.795 42.947 42.059 0.154 0.000 1.111 230 L HN 0.909 nan 8.230 nan 0.000 0.475 231 S N 2.734 118.489 115.700 0.092 0.000 2.614 231 S HA 0.158 4.629 4.470 0.002 0.000 0.265 231 S C 0.898 175.532 174.600 0.055 0.000 1.303 231 S CA -0.266 57.978 58.200 0.072 0.000 1.000 231 S CB 0.676 63.913 63.200 0.061 0.000 0.935 231 S HN 0.740 nan 8.310 nan 0.000 0.551 232 N N 0.803 119.530 118.700 0.044 0.000 2.188 232 N HA -0.084 4.658 4.740 0.002 0.000 0.184 232 N C 1.496 176.967 175.510 -0.066 0.000 1.018 232 N CA 1.169 54.242 53.050 0.038 0.000 0.858 232 N CB -0.853 37.665 38.487 0.051 0.000 0.989 232 N HN 0.487 nan 8.380 nan 0.000 0.426 233 V N 1.011 120.853 119.914 -0.121 0.000 2.343 233 V HA -0.189 3.932 4.120 0.002 0.000 0.247 233 V C 2.253 178.248 176.094 -0.165 0.000 1.051 233 V CA 1.256 63.421 62.300 -0.225 0.000 1.036 233 V CB -0.429 31.278 31.823 -0.194 0.000 0.654 233 V HN 0.336 nan 8.190 nan 0.000 0.451 234 L N 0.038 121.210 121.223 -0.085 0.000 2.217 234 L HA 0.001 4.342 4.340 0.002 0.000 0.211 234 L C 2.617 179.385 176.870 -0.171 0.000 1.107 234 L CA 1.340 56.125 54.840 -0.091 0.000 0.783 234 L CB -1.163 40.886 42.059 -0.017 0.000 0.919 234 L HN 0.473 nan 8.230 nan 0.000 0.442 235 G N 0.134 108.884 108.800 -0.084 0.000 2.418 235 G HA2 -0.256 3.706 3.960 0.002 0.000 0.217 235 G HA3 -0.256 3.706 3.960 0.002 0.000 0.217 235 G C 1.806 176.602 174.900 -0.173 0.000 1.158 235 G CA 0.862 45.924 45.100 -0.065 0.000 0.771 235 G HN 0.448 nan 8.290 nan 0.000 0.545 236 A N 0.885 123.625 122.820 -0.133 0.000 1.877 236 A HA 0.011 4.332 4.320 0.002 0.000 0.216 236 A C 2.404 179.923 177.584 -0.108 0.000 1.186 236 A CA 1.382 53.314 52.037 -0.175 0.000 0.620 236 A CB -0.386 18.281 19.000 -0.555 0.000 0.822 236 A HN 0.381 nan 8.150 nan 0.000 0.443 237 I N -0.254 120.196 120.570 -0.199 0.000 2.226 237 I HA -0.214 3.958 4.170 0.002 0.000 0.245 237 I C 2.699 178.623 176.117 -0.321 0.000 1.100 237 I CA 1.077 62.265 61.300 -0.187 0.000 1.374 237 I CB -0.700 37.204 38.000 -0.161 0.000 1.057 237 I HN 0.404 nan 8.210 nan 0.000 0.413 238 G N 0.718 109.092 108.800 -0.710 0.000 2.440 238 G HA2 -0.207 3.755 3.960 0.002 0.000 0.218 238 G HA3 -0.207 3.755 3.960 0.002 0.000 0.218 238 G C 1.713 176.115 174.900 -0.830 0.000 1.154 238 G CA 1.039 45.236 45.100 -1.505 0.000 0.767 238 G HN 0.251 nan 8.290 nan 0.000 0.552 239 V N 1.591 121.258 119.914 -0.413 0.000 2.287 239 V HA -0.174 3.947 4.120 0.002 0.000 0.248 239 V C 3.340 179.514 176.094 0.134 0.000 1.053 239 V CA 2.178 64.478 62.300 0.000 0.000 1.027 239 V CB -0.997 30.855 31.823 0.048 0.000 0.646 239 V HN 0.489 nan 8.190 nan 0.000 0.447 240 A N -1.032 121.906 122.820 0.198 0.000 1.933 240 A HA -0.219 4.102 4.320 0.002 0.000 0.218 240 A C 2.201 179.813 177.584 0.048 0.000 1.175 240 A CA 1.499 53.631 52.037 0.158 0.000 0.628 240 A CB -0.406 18.603 19.000 0.016 0.000 0.814 240 A HN 0.548 nan 8.150 nan 0.000 0.444 241 Q N -1.027 118.768 119.800 -0.009 0.000 2.079 241 Q HA -0.095 4.246 4.340 0.002 0.000 0.200 241 Q C 2.098 178.127 176.000 0.048 0.000 0.974 241 Q CA 1.166 56.977 55.803 0.013 0.000 0.840 241 Q CB -0.433 28.308 28.738 0.005 0.000 0.898 241 Q HN 0.565 nan 8.270 nan 0.000 0.430 242 M N 0.705 120.345 119.600 0.066 0.000 2.267 242 M HA -0.135 4.346 4.480 0.002 0.000 0.263 242 M C 1.645 177.988 176.300 0.073 0.000 1.063 242 M CA 1.269 56.618 55.300 0.082 0.000 1.090 242 M CB -0.802 31.893 32.600 0.159 0.000 1.392 242 M HN 0.246 nan 8.290 nan 0.000 0.422 243 E N -0.059 120.196 120.200 0.093 0.000 2.204 243 E HA -0.106 4.245 4.350 0.002 0.000 0.194 243 E C 1.668 178.312 176.600 0.074 0.000 0.989 243 E CA 1.313 57.771 56.400 0.097 0.000 0.824 243 E CB 0.045 29.813 29.700 0.113 0.000 0.756 243 E HN 0.518 nan 8.360 nan 0.000 0.477 244 V N -1.474 118.472 119.914 0.055 0.000 3.427 244 V HA 0.128 4.249 4.120 0.002 0.000 0.305 244 V C 1.602 177.719 176.094 0.038 0.000 1.412 244 V CA -0.169 62.160 62.300 0.047 0.000 1.086 244 V CB 0.139 31.985 31.823 0.039 0.000 0.964 244 V HN 0.063 nan 8.190 nan 0.000 0.439 245 L N 1.517 122.746 121.223 0.010 0.000 2.012 245 L HA -0.044 4.298 4.340 0.002 0.000 0.210 245 L C 2.414 179.291 176.870 0.012 0.000 1.073 245 L CA 2.793 57.605 54.840 -0.046 0.000 0.748 245 L CB -0.688 41.230 42.059 -0.235 0.000 0.891 245 L HN 0.501 nan 8.230 nan 0.000 0.431 246 E N -0.460 119.790 120.200 0.084 0.000 2.077 246 E HA -0.250 4.101 4.350 0.002 0.000 0.193 246 E C 2.182 178.839 176.600 0.096 0.000 0.989 246 E CA 1.671 58.166 56.400 0.158 0.000 0.800 246 E CB -0.251 29.585 29.700 0.228 0.000 0.746 246 E HN 0.689 nan 8.360 nan 0.000 0.452 247 Q N -0.223 119.620 119.800 0.073 0.000 2.096 247 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 247 Q C 2.363 178.392 176.000 0.049 0.000 0.982 247 Q CA 1.648 57.483 55.803 0.053 0.000 0.850 247 Q CB -0.159 28.608 28.738 0.048 0.000 0.901 247 Q HN 0.184 nan 8.270 nan 0.000 0.422 248 R N -0.107 120.426 120.500 0.054 0.000 2.075 248 R HA -0.091 4.250 4.340 0.002 0.000 0.232 248 R C 2.336 178.674 176.300 0.063 0.000 1.126 248 R CA 1.261 57.397 56.100 0.059 0.000 0.963 248 R CB -0.403 29.936 30.300 0.065 0.000 0.858 248 R HN 0.130 nan 8.270 nan 0.000 0.435 249 V N 1.904 121.860 119.914 0.071 0.000 2.287 249 V HA -0.256 3.866 4.120 0.002 0.000 0.248 249 V C 2.385 178.508 176.094 0.048 0.000 1.053 249 V CA 1.736 64.085 62.300 0.082 0.000 1.027 249 V CB -0.461 31.437 31.823 0.124 0.000 0.646 249 V HN 0.286 nan 8.190 nan 0.000 0.447 250 L N -0.221 121.023 121.223 0.035 0.000 2.046 250 L HA -0.207 4.134 4.340 0.002 0.000 0.208 250 L C 2.588 179.430 176.870 -0.048 0.000 1.077 250 L CA 1.785 56.621 54.840 -0.006 0.000 0.747 250 L CB -0.649 41.409 42.059 -0.003 0.000 0.896 250 L HN 0.292 nan 8.230 nan 0.000 0.432 251 K N 0.490 120.874 120.400 -0.027 0.000 2.097 251 K HA -0.120 4.201 4.320 0.002 0.000 0.205 251 K C 2.080 178.635 176.600 -0.076 0.000 1.050 251 K CA 1.263 57.514 56.287 -0.059 0.000 0.938 251 K CB -0.014 32.489 32.500 0.006 0.000 0.718 251 K HN -0.015 nan 8.250 nan 0.000 0.442 252 K N 0.598 120.995 120.400 -0.005 0.000 2.063 252 K HA -0.129 4.193 4.320 0.002 0.000 0.208 252 K C 2.234 178.829 176.600 -0.009 0.000 1.048 252 K CA 1.567 57.868 56.287 0.024 0.000 0.928 252 K CB -0.240 32.305 32.500 0.076 0.000 0.713 252 K HN 0.230 nan 8.250 nan 0.000 0.442 253 R N 0.842 121.318 120.500 -0.039 0.000 2.092 253 R HA -0.074 4.267 4.340 0.002 0.000 0.231 253 R C 2.305 178.509 176.300 -0.159 0.000 1.119 253 R CA 1.000 57.071 56.100 -0.048 0.000 0.970 253 R CB -0.088 30.186 30.300 -0.043 0.000 0.864 253 R HN 0.344 nan 8.270 nan 0.000 0.440 254 E N 0.689 120.688 120.200 -0.335 0.000 2.077 254 E HA -0.176 4.175 4.350 0.002 0.000 0.193 254 E C 2.030 177.987 176.600 -1.072 0.000 0.989 254 E CA 1.075 57.020 56.400 -0.758 0.000 0.800 254 E CB -0.069 29.090 29.700 -0.901 0.000 0.746 254 E HN 0.310 nan 8.360 nan 0.000 0.452 255 I N 0.360 120.550 120.570 -0.634 0.000 2.163 255 I HA -0.314 3.858 4.170 0.002 0.000 0.243 255 I C 2.425 178.515 176.117 -0.045 0.000 1.085 255 I CA 1.210 62.363 61.300 -0.244 0.000 1.347 255 I CB -0.323 37.695 38.000 0.030 0.000 1.044 255 I HN 0.160 nan 8.210 nan 0.000 0.408 256 Y N 1.977 122.223 120.300 -0.090 0.000 2.128 256 Y HA -0.292 4.259 4.550 0.002 0.000 0.284 256 Y C 2.562 178.372 175.900 -0.151 0.000 1.154 256 Y CA 1.736 59.840 58.100 0.008 0.000 1.149 256 Y CB -0.148 38.311 38.460 -0.001 0.000 0.976 256 Y HN 0.113 nan 8.280 nan 0.000 0.505 257 E N -0.628 119.443 120.200 -0.214 0.000 2.153 257 E HA -0.231 4.120 4.350 0.002 0.000 0.194 257 E C 2.032 178.399 176.600 -0.388 0.000 0.988 257 E CA 1.233 57.428 56.400 -0.343 0.000 0.811 257 E CB -0.627 28.906 29.700 -0.279 0.000 0.746 257 E HN 0.618 nan 8.360 nan 0.000 0.466 258 W N 0.286 121.330 121.300 -0.427 0.000 2.379 258 W HA -0.105 4.556 4.660 0.002 0.000 0.307 258 W C 2.232 178.228 176.519 -0.871 0.000 1.200 258 W CA 0.460 57.369 57.345 -0.727 0.000 1.297 258 W CB -1.531 27.608 29.460 -0.536 0.000 1.140 258 W HN 0.221 nan 8.180 nan 0.000 0.507 259 Y N 0.685 120.829 120.300 -0.259 0.000 2.165 259 Y HA -0.313 4.238 4.550 0.002 0.000 0.286 259 Y C 2.656 178.167 175.900 -0.647 0.000 1.155 259 Y CA 2.171 60.110 58.100 -0.268 0.000 1.164 259 Y CB -0.528 37.855 38.460 -0.129 0.000 0.978 259 Y HN -0.114 nan 8.280 nan 0.000 0.513 260 K N 0.590 120.401 120.400 -0.981 0.000 2.057 260 K HA -0.262 4.059 4.320 0.002 0.000 0.207 260 K C 2.067 178.331 176.600 -0.561 0.000 1.049 260 K CA 1.808 57.293 56.287 -1.336 0.000 0.931 260 K CB -0.157 31.667 32.500 -1.126 0.000 0.714 260 K HN 0.333 nan 8.250 nan 0.000 0.440 261 E N -0.676 119.239 120.200 -0.474 0.000 2.051 261 E HA -0.187 4.164 4.350 0.002 0.000 0.192 261 E C 1.560 178.127 176.600 -0.055 0.000 0.991 261 E CA 1.369 57.585 56.400 -0.306 0.000 0.799 261 E CB -0.033 29.398 29.700 -0.449 0.000 0.748 261 E HN 0.292 nan 8.360 nan 0.000 0.449 262 F N -0.056 119.933 119.950 0.065 0.000 2.416 262 F HA 0.089 4.618 4.527 0.002 0.000 0.296 262 F C 1.936 177.841 175.800 0.176 0.000 1.099 262 F CA 0.573 58.655 58.000 0.135 0.000 1.427 262 F CB -0.093 38.993 39.000 0.143 0.000 1.079 262 F HN 0.031 nan 8.300 nan 0.000 0.536 263 L N -1.180 120.251 121.223 0.346 0.000 2.731 263 L HA 0.298 4.639 4.340 0.002 0.000 0.240 263 L C 2.339 179.552 176.870 0.571 0.000 1.120 263 L CA 0.362 55.487 54.840 0.475 0.000 0.913 263 L CB -0.489 41.822 42.059 0.421 0.000 1.213 263 L HN 0.133 nan 8.230 nan 0.000 0.515 264 G N 0.467 109.482 108.800 0.358 0.000 2.501 264 G HA2 -0.296 3.665 3.960 0.002 0.000 0.220 264 G HA3 -0.296 3.665 3.960 0.002 0.000 0.220 264 G C 1.459 176.510 174.900 0.251 0.000 1.114 264 G CA 1.192 46.481 45.100 0.315 0.000 0.757 264 G HN 0.497 nan 8.290 nan 0.000 0.559 265 E N -0.148 120.186 120.200 0.224 0.000 2.158 265 E HA 0.024 4.375 4.350 0.002 0.000 0.191 265 E C 1.920 178.407 176.600 -0.188 0.000 0.982 265 E CA 0.955 57.343 56.400 -0.019 0.000 0.823 265 E CB -0.517 29.127 29.700 -0.093 0.000 0.766 265 E HN 0.660 nan 8.360 nan 0.000 0.468 266 Y N -2.279 118.121 120.300 0.167 0.000 2.483 266 Y HA 0.438 4.990 4.550 0.003 0.000 0.258 266 Y C 0.175 175.979 175.900 -0.159 0.000 1.083 266 Y CA -0.566 57.530 58.100 -0.007 0.000 1.283 266 Y CB 0.864 39.301 38.460 -0.040 0.000 1.178 266 Y HN 0.167 nan 8.280 nan 0.000 0.515 267 F N -0.474 119.601 119.950 0.208 0.000 2.522 267 F HA 0.511 5.039 4.527 0.002 0.000 0.324 267 F C 0.161 175.974 175.800 0.020 0.000 1.077 267 F CA -1.189 56.827 58.000 0.026 0.000 0.944 267 F CB 1.639 40.561 39.000 -0.130 0.000 1.175 267 F HN -0.429 nan 8.300 nan 0.000 0.468 268 S N 2.272 118.024 115.700 0.087 0.000 2.508 268 S HA 0.554 5.026 4.470 0.002 0.000 0.284 268 S C -1.056 173.438 174.600 -0.177 0.000 1.192 268 S CA -0.450 57.814 58.200 0.107 0.000 1.070 268 S CB 0.403 63.767 63.200 0.273 0.000 1.004 268 S HN 0.345 nan 8.310 nan 0.000 0.493 269 F N 2.441 122.436 119.950 0.074 0.000 2.359 269 F HA 0.388 4.916 4.527 0.002 0.000 0.369 269 F C -0.009 175.847 175.800 0.094 0.000 1.084 269 F CA -0.686 57.347 58.000 0.055 0.000 1.096 269 F CB 0.393 39.344 39.000 -0.083 0.000 1.335 269 F HN 0.307 nan 8.300 nan 0.000 0.457 270 L N 3.434 124.720 121.223 0.105 0.000 2.453 270 L HA 0.140 4.481 4.340 0.002 0.000 0.272 270 L C 0.229 177.137 176.870 0.064 0.000 1.182 270 L CA -0.207 54.651 54.840 0.030 0.000 0.858 270 L CB 0.239 42.189 42.059 -0.182 0.000 1.120 270 L HN 0.405 nan 8.230 nan 0.000 0.474 271 D N 2.154 122.601 120.400 0.077 0.000 2.362 271 D HA 0.060 4.701 4.640 0.002 0.000 0.242 271 D C 0.192 176.501 176.300 0.015 0.000 1.132 271 D CA -0.259 53.788 54.000 0.077 0.000 0.907 271 D CB 0.712 41.558 40.800 0.076 0.000 1.195 271 D HN 0.502 nan 8.370 nan 0.000 0.429 272 E N 0.972 121.179 120.200 0.012 0.000 2.418 272 E HA 0.035 4.386 4.350 0.002 0.000 0.261 272 E C -0.273 176.343 176.600 0.026 0.000 1.070 272 E CA -0.761 55.641 56.400 0.003 0.000 0.931 272 E CB 0.495 30.195 29.700 -0.000 0.000 0.954 272 E HN 0.096 nan 8.360 nan 0.000 0.439 273 L N 2.299 123.549 121.223 0.045 0.000 2.543 273 L HA -0.042 4.299 4.340 0.002 0.000 0.285 273 L C 0.839 177.716 176.870 0.012 0.000 1.236 273 L CA 0.707 55.578 54.840 0.050 0.000 0.871 273 L CB -0.232 41.888 42.059 0.103 0.000 1.121 273 L HN 0.764 nan 8.230 nan 0.000 0.501 274 E N 3.701 123.902 120.200 0.001 0.000 2.452 274 E HA -0.102 4.249 4.350 0.002 0.000 0.261 274 E C 0.279 176.830 176.600 -0.081 0.000 0.987 274 E CA 0.154 56.539 56.400 -0.025 0.000 0.926 274 E CB 0.176 29.866 29.700 -0.016 0.000 0.934 274 E HN 0.584 nan 8.360 nan 0.000 0.452 275 N N 1.433 120.086 118.700 -0.079 0.000 2.776 275 N HA -0.179 4.562 4.740 0.002 0.000 0.250 275 N C -1.132 174.281 175.510 -0.161 0.000 1.112 275 N CA 1.287 54.264 53.050 -0.123 0.000 0.733 275 N CB -1.594 36.794 38.487 -0.166 0.000 1.097 275 N HN 0.503 nan 8.380 nan 0.000 0.558 276 S N -0.872 114.783 115.700 -0.076 0.000 2.709 276 S HA 0.744 5.216 4.470 0.002 0.000 0.302 276 S C -0.393 174.242 174.600 0.058 0.000 1.127 276 S CA -0.851 57.356 58.200 0.012 0.000 0.905 276 S CB 3.600 66.844 63.200 0.073 0.000 1.151 276 S HN 0.185 nan 8.310 nan 0.000 0.510 277 R N 1.486 122.063 120.500 0.129 0.000 2.521 277 R HA 0.347 4.688 4.340 0.002 0.000 0.295 277 R C -0.852 175.531 176.300 0.138 0.000 1.183 277 R CA -0.112 56.058 56.100 0.117 0.000 0.957 277 R CB 1.445 31.831 30.300 0.143 0.000 1.171 277 R HN 0.836 nan 8.270 nan 0.000 0.494 278 S N 2.128 117.870 115.700 0.070 0.000 2.549 278 S HA 0.007 4.478 4.470 0.002 0.000 0.279 278 S C 1.404 176.045 174.600 0.068 0.000 1.321 278 S CA -0.381 57.854 58.200 0.060 0.000 1.054 278 S CB 0.587 63.784 63.200 -0.005 0.000 0.899 278 S HN 0.676 nan 8.310 nan 0.000 0.497 279 N N 4.040 122.804 118.700 0.108 0.000 2.550 279 N HA -0.095 4.646 4.740 0.002 0.000 0.186 279 N C 0.086 175.660 175.510 0.107 0.000 1.110 279 N CA 0.273 53.396 53.050 0.121 0.000 0.912 279 N CB -0.472 38.098 38.487 0.137 0.000 0.968 279 N HN 0.615 nan 8.380 nan 0.000 0.448 280 R N -0.764 119.771 120.500 0.058 0.000 3.301 280 R HA -0.215 4.126 4.340 0.002 0.000 0.249 280 R C 0.444 176.826 176.300 0.136 0.000 0.964 280 R CA 0.699 56.800 56.100 0.003 0.000 0.653 280 R CB -2.610 27.599 30.300 -0.151 0.000 1.043 280 R HN 0.616 nan 8.270 nan 0.000 0.454 281 W N 0.380 121.720 121.300 0.068 0.000 2.305 281 W HA -0.118 4.543 4.660 0.002 0.000 0.308 281 W C 0.210 176.795 176.519 0.109 0.000 1.226 281 W CA 1.511 58.909 57.345 0.089 0.000 1.253 281 W CB 0.144 29.668 29.460 0.107 0.000 1.146 281 W HN 0.275 nan 8.180 nan 0.000 0.507 282 L N 1.138 122.219 121.223 -0.236 0.000 2.386 282 L HA 0.283 4.624 4.340 0.002 0.000 0.271 282 L C 0.342 177.103 176.870 -0.180 0.000 0.993 282 L CA -0.972 53.606 54.840 -0.437 0.000 0.819 282 L CB 1.769 43.377 42.059 -0.752 0.000 1.294 282 L HN -0.419 nan 8.230 nan 0.000 0.414 283 S N 1.249 116.899 115.700 -0.084 0.000 2.531 283 S HA 0.444 4.915 4.470 0.002 0.000 0.279 283 S C 0.089 174.594 174.600 -0.158 0.000 1.305 283 S CA -0.443 57.815 58.200 0.097 0.000 1.058 283 S CB 0.715 64.058 63.200 0.238 0.000 0.899 283 S HN 0.696 nan 8.310 nan 0.000 0.493 284 T N -0.209 114.301 114.554 -0.073 0.000 2.906 284 T HA 0.900 5.252 4.350 0.002 0.000 0.295 284 T C -0.694 173.840 174.700 -0.277 0.000 1.075 284 T CA -0.921 60.998 62.100 -0.301 0.000 1.005 284 T CB 1.919 70.494 68.868 -0.488 0.000 1.136 284 T HN 0.739 nan 8.240 nan 0.000 0.498 285 A N 1.333 123.886 122.820 -0.446 0.000 2.606 285 A HA 0.774 5.096 4.320 0.002 0.000 0.293 285 A C -1.761 175.649 177.584 -0.290 0.000 1.082 285 A CA -1.058 50.589 52.037 -0.651 0.000 0.685 285 A CB 1.320 19.653 19.000 -1.112 0.000 1.284 285 A HN 0.922 nan 8.150 nan 0.000 0.408 286 L N 1.573 122.672 121.223 -0.207 0.000 2.356 286 L HA 0.574 4.915 4.340 0.002 0.000 0.277 286 L C -0.410 176.447 176.870 -0.022 0.000 0.996 286 L CA -0.448 54.330 54.840 -0.104 0.000 0.822 286 L CB 1.775 43.649 42.059 -0.309 0.000 1.256 286 L HN 0.750 nan 8.230 nan 0.000 0.413 287 I N 3.483 123.966 120.570 -0.143 0.000 2.532 287 I HA 0.181 4.352 4.170 0.002 0.000 0.292 287 I C 0.543 176.491 176.117 -0.281 0.000 1.014 287 I CA 0.173 61.177 61.300 -0.493 0.000 1.340 287 I CB 0.514 38.091 38.000 -0.705 0.000 1.422 287 I HN 0.752 nan 8.210 nan 0.000 0.528 288 N N 4.988 123.542 118.700 -0.243 0.000 2.699 288 N HA -0.288 4.454 4.740 0.002 0.000 0.256 288 N C -1.190 174.347 175.510 0.044 0.000 0.993 288 N CA 0.296 53.286 53.050 -0.100 0.000 0.759 288 N CB -0.872 37.534 38.487 -0.135 0.000 0.906 288 N HN 0.353 nan 8.380 nan 0.000 0.541 289 F N 1.208 121.123 119.950 -0.059 0.000 2.532 289 F HA 0.511 5.039 4.527 0.002 0.000 0.321 289 F C -0.653 175.164 175.800 0.029 0.000 1.089 289 F CA -0.903 57.104 58.000 0.011 0.000 0.926 289 F CB 1.548 40.575 39.000 0.046 0.000 1.168 289 F HN -0.058 nan 8.300 nan 0.000 0.459 290 D N 3.895 123.729 120.400 -0.942 0.000 2.819 290 D HA 0.231 4.873 4.640 0.002 0.000 0.232 290 D C 0.399 176.054 176.300 -1.075 0.000 1.160 290 D CA 0.019 53.584 54.000 -0.724 0.000 0.858 290 D CB 2.465 43.070 40.800 -0.324 0.000 1.610 290 D HN 0.766 nan 8.370 nan 0.000 0.481 291 K N 2.514 122.591 120.400 -0.538 0.000 2.286 291 K HA -0.210 4.112 4.320 0.002 0.000 0.203 291 K C 1.446 177.963 176.600 -0.138 0.000 1.045 291 K CA 2.148 58.318 56.287 -0.195 0.000 0.935 291 K CB -1.415 31.118 32.500 0.054 0.000 0.737 291 K HN 0.762 nan 8.250 nan 0.000 0.460 292 N N -0.344 118.251 118.700 -0.174 0.000 2.512 292 N HA -0.130 4.611 4.740 0.002 0.000 0.183 292 N C 1.406 176.859 175.510 -0.096 0.000 1.073 292 N CA 0.907 53.898 53.050 -0.099 0.000 0.911 292 N CB 0.046 38.485 38.487 -0.080 0.000 0.964 292 N HN 0.675 nan 8.380 nan 0.000 0.447 293 E N 0.308 120.409 120.200 -0.165 0.000 2.358 293 E HA 0.050 4.401 4.350 0.002 0.000 0.195 293 E C 0.180 176.780 176.600 -0.001 0.000 1.010 293 E CA 0.044 56.392 56.400 -0.086 0.000 0.856 293 E CB 0.162 29.798 29.700 -0.107 0.000 0.795 293 E HN 0.435 nan 8.360 nan 0.000 0.504 294 L N 1.810 123.056 121.223 0.038 0.000 2.467 294 L HA 0.004 4.346 4.340 0.002 0.000 0.270 294 L C 0.325 177.212 176.870 0.029 0.000 1.205 294 L CA -0.235 54.650 54.840 0.075 0.000 0.828 294 L CB 0.143 42.299 42.059 0.160 0.000 1.101 294 L HN 0.172 nan 8.230 nan 0.000 0.479 295 N N 1.000 119.707 118.700 0.012 0.000 2.738 295 N HA -0.210 4.531 4.740 0.002 0.000 0.249 295 N C 0.633 176.143 175.510 0.000 0.000 1.047 295 N CA 0.891 53.946 53.050 0.009 0.000 0.707 295 N CB -0.954 37.549 38.487 0.027 0.000 0.937 295 N HN 0.814 nan 8.380 nan 0.000 0.545 296 A N -1.305 121.509 122.820 -0.011 0.000 2.172 296 A HA 0.161 4.483 4.320 0.002 0.000 0.216 296 A C 1.302 178.881 177.584 -0.009 0.000 1.154 296 A CA 1.371 53.402 52.037 -0.010 0.000 0.701 296 A CB -0.119 18.874 19.000 -0.012 0.000 0.789 296 A HN 0.997 nan 8.150 nan 0.000 0.465 297 C N -4.040 115.254 119.300 -0.011 0.000 3.336 297 C HA 0.755 5.216 4.460 0.002 0.000 0.339 297 C C -0.929 174.060 174.990 -0.002 0.000 1.468 297 C CA -0.808 58.205 59.018 -0.008 0.000 1.287 297 C CB 1.160 28.890 27.740 -0.017 0.000 1.682 297 C HN 0.451 nan 8.230 nan 0.000 0.451 298 Q N 1.295 121.097 119.800 0.004 0.000 2.483 298 Q HA 0.602 4.943 4.340 0.002 0.000 0.245 298 Q C -1.292 174.723 176.000 0.025 0.000 0.902 298 Q CA -0.075 55.741 55.803 0.022 0.000 0.767 298 Q CB 0.931 29.686 28.738 0.030 0.000 1.341 298 Q HN 0.929 nan 8.270 nan 0.000 0.453 299 K N 1.598 122.009 120.400 0.019 0.000 2.556 299 K HA 0.461 4.782 4.320 0.002 0.000 0.274 299 K C -1.668 174.891 176.600 -0.069 0.000 0.966 299 K CA -0.964 55.317 56.287 -0.009 0.000 0.865 299 K CB 1.644 34.121 32.500 -0.038 0.000 1.444 299 K HN 0.410 nan 8.250 nan 0.000 0.433 300 D N 2.412 122.719 120.400 -0.154 0.000 2.185 300 D HA 0.538 5.179 4.640 0.002 0.000 0.247 300 D C 0.030 176.167 176.300 -0.271 0.000 1.027 300 D CA -0.633 53.113 54.000 -0.423 0.000 0.861 300 D CB 1.830 42.234 40.800 -0.660 0.000 1.202 300 D HN 0.661 nan 8.370 nan 0.000 0.453 301 I N -2.077 118.325 120.570 -0.280 0.000 3.145 301 I HA 0.501 4.672 4.170 0.002 0.000 0.313 301 I C -1.195 174.846 176.117 -0.127 0.000 1.122 301 I CA -1.145 60.062 61.300 -0.154 0.000 0.987 301 I CB 2.339 40.278 38.000 -0.102 0.000 1.236 301 I HN 0.091 nan 8.210 nan 0.000 0.453 302 N N 3.309 121.971 118.700 -0.063 0.000 2.426 302 N HA 0.482 5.223 4.740 0.002 0.000 0.275 302 N C -0.528 174.987 175.510 0.009 0.000 1.019 302 N CA -0.352 52.686 53.050 -0.021 0.000 0.941 302 N CB 2.125 40.606 38.487 -0.010 0.000 1.123 302 N HN 0.564 nan 8.380 nan 0.000 0.486 303 I N 1.489 122.087 120.570 0.047 0.000 2.710 303 I HA -0.089 4.082 4.170 0.002 0.000 0.286 303 I C 0.807 176.953 176.117 0.048 0.000 1.181 303 I CA 0.647 61.988 61.300 0.067 0.000 1.430 303 I CB 0.261 38.331 38.000 0.117 0.000 1.367 303 I HN 0.515 nan 8.210 nan 0.000 0.577 304 S N 5.432 121.152 115.700 0.034 0.000 2.595 304 S HA 0.344 4.815 4.470 0.002 0.000 0.281 304 S C -0.791 173.811 174.600 0.003 0.000 1.117 304 S CA -1.045 57.165 58.200 0.017 0.000 0.873 304 S CB 1.934 65.139 63.200 0.009 0.000 1.108 304 S HN 0.581 nan 8.310 nan 0.000 0.477 305 Q N 1.686 121.479 119.800 -0.012 0.000 2.337 305 Q HA 0.235 4.576 4.340 0.002 0.000 0.270 305 Q C -0.618 175.361 176.000 -0.035 0.000 1.002 305 Q CA 0.489 56.273 55.803 -0.033 0.000 0.888 305 Q CB 0.540 29.257 28.738 -0.035 0.000 1.222 305 Q HN 0.878 nan 8.270 nan 0.000 0.400 306 K N 2.137 122.503 120.400 -0.058 0.000 2.508 306 K HA 0.483 4.804 4.320 0.002 0.000 0.260 306 K C -0.779 175.770 176.600 -0.084 0.000 0.949 306 K CA -0.961 55.293 56.287 -0.055 0.000 0.834 306 K CB 1.086 33.563 32.500 -0.040 0.000 1.365 306 K HN 0.335 nan 8.250 nan 0.000 0.437 307 N N 1.220 119.884 118.700 -0.060 0.000 2.463 307 N HA 0.420 5.162 4.740 0.002 0.000 0.270 307 N C -0.575 174.894 175.510 -0.068 0.000 1.205 307 N CA -0.245 52.766 53.050 -0.065 0.000 0.974 307 N CB 0.714 39.189 38.487 -0.019 0.000 1.197 307 N HN 0.509 nan 8.380 nan 0.000 0.504 308 I N 0.554 121.082 120.570 -0.070 0.000 2.447 308 I HA 0.146 4.317 4.170 0.002 0.000 0.287 308 I C -0.184 176.042 176.117 0.181 0.000 1.023 308 I CA -0.631 60.678 61.300 0.015 0.000 1.083 308 I CB 1.870 39.814 38.000 -0.093 0.000 1.245 308 I HN 0.175 nan 8.210 nan 0.000 0.434 309 T N 6.469 121.110 114.554 0.145 0.000 2.814 309 T HA 0.261 4.612 4.350 0.002 0.000 0.297 309 T C 0.093 174.897 174.700 0.173 0.000 0.956 309 T CA -0.433 61.749 62.100 0.137 0.000 1.123 309 T CB 0.447 69.355 68.868 0.067 0.000 0.902 309 T HN 0.105 nan 8.240 nan 0.000 0.528 310 L N 3.992 125.305 121.223 0.150 0.000 2.456 310 L HA 0.109 4.450 4.340 0.002 0.000 0.272 310 L C 1.151 178.069 176.870 0.081 0.000 1.189 310 L CA -0.018 54.867 54.840 0.075 0.000 0.846 310 L CB -0.222 41.836 42.059 -0.002 0.000 1.111 310 L HN 0.674 nan 8.230 nan 0.000 0.475 311 H N 5.808 124.881 119.070 0.005 0.000 3.115 311 H HA -0.050 4.507 4.556 0.002 0.000 0.324 311 H C -1.593 173.730 175.328 -0.007 0.000 1.007 311 H CA -0.689 55.362 56.048 0.005 0.000 1.385 311 H CB 0.952 30.714 29.762 -0.000 0.000 1.351 311 H HN 0.402 nan 8.280 nan 0.000 0.592 312 P HA -0.171 nan 4.420 nan 0.000 0.217 312 P C 1.157 178.515 177.300 0.097 0.000 1.151 312 P CA 1.943 65.020 63.100 -0.039 0.000 0.849 312 P CB 0.217 31.841 31.700 -0.127 0.000 0.787 313 K N -1.192 119.385 120.400 0.296 0.000 2.148 313 K HA -0.053 4.269 4.320 0.002 0.000 0.204 313 K C 1.988 178.649 176.600 0.102 0.000 1.050 313 K CA 0.925 57.317 56.287 0.175 0.000 0.942 313 K CB -0.362 32.219 32.500 0.136 0.000 0.724 313 K HN 0.106 nan 8.250 nan 0.000 0.446 314 I N 1.280 121.920 120.570 0.117 0.000 2.193 314 I HA -0.221 3.950 4.170 0.002 0.000 0.240 314 I C 2.507 178.628 176.117 0.006 0.000 1.084 314 I CA 1.499 62.822 61.300 0.038 0.000 1.365 314 I CB -1.372 36.626 38.000 -0.004 0.000 1.064 314 I HN 0.156 nan 8.210 nan 0.000 0.410 315 S N 0.884 116.591 115.700 0.012 0.000 2.382 315 S HA -0.244 4.228 4.470 0.002 0.000 0.228 315 S C 2.026 176.624 174.600 -0.002 0.000 1.027 315 S CA 1.250 59.447 58.200 -0.005 0.000 0.991 315 S CB -0.502 62.700 63.200 0.003 0.000 0.823 315 S HN 0.415 nan 8.310 nan 0.000 0.469 316 K N 0.617 121.023 120.400 0.010 0.000 2.097 316 K HA -0.013 4.308 4.320 0.002 0.000 0.205 316 K C 2.182 178.781 176.600 -0.002 0.000 1.050 316 K CA 1.115 57.405 56.287 0.004 0.000 0.938 316 K CB -0.324 32.182 32.500 0.010 0.000 0.718 316 K HN 0.356 nan 8.250 nan 0.000 0.442 317 L N 1.851 123.078 121.223 0.006 0.000 1.989 317 L HA -0.173 4.168 4.340 0.002 0.000 0.211 317 L C 1.958 178.813 176.870 -0.025 0.000 1.071 317 L CA 1.669 56.509 54.840 -0.001 0.000 0.749 317 L CB -0.405 41.670 42.059 0.027 0.000 0.890 317 L HN 0.219 nan 8.230 nan 0.000 0.431 318 I N -0.405 120.143 120.570 -0.036 0.000 2.208 318 I HA -0.310 3.861 4.170 0.002 0.000 0.245 318 I C 2.537 178.631 176.117 -0.038 0.000 1.097 318 I CA 1.734 63.003 61.300 -0.051 0.000 1.363 318 I CB -0.375 37.587 38.000 -0.064 0.000 1.051 318 I HN 0.462 nan 8.210 nan 0.000 0.413 319 E N 1.303 121.487 120.200 -0.026 0.000 2.051 319 E HA -0.260 4.091 4.350 0.002 0.000 0.192 319 E C 1.757 178.344 176.600 -0.020 0.000 0.991 319 E CA 1.793 58.181 56.400 -0.020 0.000 0.799 319 E CB -0.004 29.688 29.700 -0.014 0.000 0.748 319 E HN 0.336 nan 8.360 nan 0.000 0.449 320 D N 0.304 120.692 120.400 -0.020 0.000 2.123 320 D HA -0.162 4.480 4.640 0.002 0.000 0.196 320 D C 2.073 178.358 176.300 -0.025 0.000 0.992 320 D CA 1.044 55.032 54.000 -0.021 0.000 0.833 320 D CB -0.185 40.603 40.800 -0.021 0.000 0.954 320 D HN 0.273 nan 8.370 nan 0.000 0.455 321 L N 0.165 121.370 121.223 -0.030 0.000 2.109 321 L HA -0.130 4.211 4.340 0.002 0.000 0.207 321 L C 2.323 179.175 176.870 -0.029 0.000 1.086 321 L CA 0.804 55.625 54.840 -0.033 0.000 0.760 321 L CB -0.186 41.849 42.059 -0.041 0.000 0.910 321 L HN -0.052 nan 8.230 nan 0.000 0.437 322 K N 0.364 120.746 120.400 -0.029 0.000 2.152 322 K HA -0.174 4.147 4.320 0.002 0.000 0.206 322 K C 1.777 178.366 176.600 -0.019 0.000 1.048 322 K CA 1.304 57.576 56.287 -0.025 0.000 0.933 322 K CB -0.021 32.464 32.500 -0.024 0.000 0.721 322 K HN 0.215 nan 8.250 nan 0.000 0.447 323 N N -0.202 118.487 118.700 -0.019 0.000 2.409 323 N HA -0.079 4.662 4.740 0.002 0.000 0.179 323 N C 1.037 176.537 175.510 -0.016 0.000 1.032 323 N CA 1.392 54.432 53.050 -0.016 0.000 0.898 323 N CB 0.151 38.629 38.487 -0.015 0.000 0.971 323 N HN 0.306 nan 8.380 nan 0.000 0.441 324 K N 0.507 120.896 120.400 -0.019 0.000 2.493 324 K HA 0.384 4.705 4.320 0.002 0.000 0.207 324 K C 0.828 177.418 176.600 -0.017 0.000 1.033 324 K CA 0.762 57.037 56.287 -0.019 0.000 1.161 324 K CB -1.031 31.455 32.500 -0.024 0.000 0.873 324 K HN 0.276 nan 8.250 nan 0.000 0.491 325 Q N -0.902 118.889 119.800 -0.015 0.000 2.494 325 Q HA -0.134 4.208 4.340 0.002 0.000 0.266 325 Q C 0.209 176.201 176.000 -0.013 0.000 1.053 325 Q CA 1.647 57.443 55.803 -0.012 0.000 1.029 325 Q CB -3.041 25.692 28.738 -0.009 0.000 1.423 325 Q HN 0.879 nan 8.270 nan 0.000 0.516 326 I N 0.807 121.366 120.570 -0.018 0.000 2.362 326 I HA 0.630 4.801 4.170 0.002 0.000 0.289 326 I C 0.769 176.868 176.117 -0.031 0.000 0.994 326 I CA -0.125 61.164 61.300 -0.019 0.000 1.158 326 I CB 1.866 39.856 38.000 -0.017 0.000 1.315 326 I HN 0.504 nan 8.210 nan 0.000 0.451 327 E N 4.771 124.950 120.200 -0.034 0.000 2.194 327 E HA 0.535 4.887 4.350 0.002 0.000 0.284 327 E C -0.093 176.460 176.600 -0.079 0.000 1.035 327 E CA -0.608 55.761 56.400 -0.051 0.000 0.836 327 E CB 0.795 30.468 29.700 -0.045 0.000 1.070 327 E HN 0.659 nan 8.360 nan 0.000 0.401 328 T N -2.402 112.093 114.554 -0.098 0.000 2.907 328 T HA 0.979 5.331 4.350 0.002 0.000 0.290 328 T C 0.131 174.737 174.700 -0.155 0.000 1.066 328 T CA -0.097 61.917 62.100 -0.144 0.000 1.012 328 T CB 1.552 70.328 68.868 -0.153 0.000 1.184 328 T HN 1.150 nan 8.240 nan 0.000 0.522 329 R N 0.286 120.663 120.500 -0.204 0.000 2.740 329 R HA 0.898 5.239 4.340 0.002 0.000 0.273 329 R C -3.354 172.792 176.300 -0.256 0.000 0.998 329 R CA -2.015 53.958 56.100 -0.212 0.000 0.900 329 R CB -0.241 29.913 30.300 -0.242 0.000 1.223 329 R HN 0.778 nan 8.270 nan 0.000 0.466 330 P HA 0.269 nan 4.420 nan 0.000 0.271 330 P C -0.182 176.942 177.300 -0.292 0.000 1.233 330 P CA -0.402 62.481 63.100 -0.362 0.000 0.789 330 P CB 0.469 31.884 31.700 -0.475 0.000 0.951 331 L N -0.272 120.811 121.223 -0.233 0.000 2.476 331 L HA 0.185 4.526 4.340 0.002 0.000 0.255 331 L C 0.843 177.877 176.870 0.274 0.000 1.218 331 L CA -0.561 54.285 54.840 0.009 0.000 0.819 331 L CB -0.207 41.996 42.059 0.241 0.000 1.119 331 L HN 0.386 nan 8.230 nan 0.000 0.485 332 W N 0.988 122.532 121.300 0.406 0.000 2.293 332 W HA 0.027 4.688 4.660 0.002 0.000 0.342 332 W C 0.575 177.434 176.519 0.567 0.000 1.274 332 W CA -0.036 57.518 57.345 0.347 0.000 1.290 332 W CB 0.143 29.648 29.460 0.075 0.000 1.176 332 W HN 0.317 nan 8.180 nan 0.000 0.570 333 K N 3.338 124.078 120.400 0.567 0.000 2.262 333 K HA 0.511 4.832 4.320 0.002 0.000 0.282 333 K C 0.098 176.753 176.600 0.090 0.000 1.066 333 K CA -0.588 55.749 56.287 0.082 0.000 0.901 333 K CB 0.494 32.859 32.500 -0.225 0.000 1.089 333 K HN 0.548 nan 8.250 nan 0.000 0.476 334 A N 5.226 128.045 122.820 -0.002 0.000 2.565 334 A HA -0.055 4.266 4.320 0.002 0.000 0.237 334 A C 1.339 178.772 177.584 -0.252 0.000 1.053 334 A CA -0.023 51.966 52.037 -0.080 0.000 0.755 334 A CB 0.119 18.961 19.000 -0.263 0.000 0.980 334 A HN 0.920 nan 8.150 nan 0.000 0.506 335 M N 2.296 121.752 119.600 -0.239 0.000 2.202 335 M HA -0.149 4.332 4.480 0.002 0.000 0.262 335 M C 1.856 177.875 176.300 -0.468 0.000 1.063 335 M CA 1.962 57.013 55.300 -0.415 0.000 1.097 335 M CB -1.372 30.625 32.600 -1.005 0.000 1.382 335 M HN 1.018 nan 8.290 nan 0.000 0.413 336 H N -1.173 117.673 119.070 -0.374 0.000 2.567 336 H HA 0.046 4.603 4.556 0.002 0.000 0.276 336 H C 1.109 176.369 175.328 -0.113 0.000 1.016 336 H CA 1.573 57.490 56.048 -0.217 0.000 1.186 336 H CB -0.578 29.116 29.762 -0.113 0.000 1.351 336 H HN 0.426 nan 8.280 nan 0.000 0.605 337 T N -2.086 112.228 114.554 -0.401 0.000 3.092 337 T HA 0.122 4.474 4.350 0.002 0.000 0.258 337 T C 0.391 175.004 174.700 -0.145 0.000 1.031 337 T CA -0.567 61.386 62.100 -0.246 0.000 0.925 337 T CB 0.400 69.063 68.868 -0.340 0.000 1.036 337 T HN 0.134 nan 8.240 nan 0.000 0.544 338 Q N 1.475 121.216 119.800 -0.099 0.000 2.241 338 Q HA 0.340 4.681 4.340 0.002 0.000 0.254 338 Q C 0.771 176.738 176.000 -0.054 0.000 0.917 338 Q CA -0.265 55.499 55.803 -0.064 0.000 0.919 338 Q CB 2.227 30.948 28.738 -0.029 0.000 1.237 338 Q HN 0.299 nan 8.270 nan 0.000 0.434 339 E N 2.229 122.386 120.200 -0.072 0.000 2.130 339 E HA -0.181 4.170 4.350 0.002 0.000 0.196 339 E C 1.504 178.033 176.600 -0.119 0.000 0.998 339 E CA 1.389 57.747 56.400 -0.070 0.000 0.806 339 E CB -0.165 29.497 29.700 -0.063 0.000 0.738 339 E HN 0.465 nan 8.360 nan 0.000 0.459 340 V N -0.469 119.303 119.914 -0.237 0.000 2.453 340 V HA -0.216 3.906 4.120 0.002 0.000 0.252 340 V C 1.359 177.173 176.094 -0.466 0.000 1.068 340 V CA 1.952 63.996 62.300 -0.425 0.000 1.070 340 V CB -0.403 31.018 31.823 -0.671 0.000 0.664 340 V HN 0.414 nan 8.190 nan 0.000 0.461 341 F N 0.062 120.000 119.950 -0.020 0.000 2.639 341 F HA 0.350 4.878 4.527 0.002 0.000 0.300 341 F C 1.057 176.877 175.800 0.033 0.000 1.109 341 F CA -0.400 57.617 58.000 0.030 0.000 1.335 341 F CB 0.046 39.044 39.000 -0.003 0.000 1.014 341 F HN -0.021 nan 8.300 nan 0.000 0.537 342 K N 0.920 121.387 120.400 0.111 0.000 2.511 342 K HA 0.092 4.413 4.320 0.002 0.000 0.277 342 K C 1.320 177.977 176.600 0.096 0.000 1.025 342 K CA 1.313 57.646 56.287 0.077 0.000 1.112 342 K CB 0.039 32.554 32.500 0.026 0.000 0.859 342 K HN 0.496 nan 8.250 nan 0.000 0.485 343 G N 1.927 110.776 108.800 0.083 0.000 2.241 343 G HA2 -0.305 3.656 3.960 0.002 0.000 0.244 343 G HA3 -0.305 3.656 3.960 0.002 0.000 0.244 343 G C 0.163 175.116 174.900 0.090 0.000 0.998 343 G CA 0.091 45.233 45.100 0.070 0.000 0.621 343 G HN 0.974 nan 8.290 nan 0.000 0.519 344 A N 0.062 122.974 122.820 0.153 0.000 2.351 344 A HA 0.688 5.009 4.320 0.002 0.000 0.257 344 A C 0.469 178.126 177.584 0.121 0.000 1.087 344 A CA 0.863 52.999 52.037 0.165 0.000 0.798 344 A CB 0.507 19.685 19.000 0.297 0.000 1.033 344 A HN 0.717 nan 8.150 nan 0.000 0.488 345 K N 0.277 120.717 120.400 0.067 0.000 2.270 345 K HA 0.564 4.885 4.320 0.002 0.000 0.276 345 K C -0.332 176.289 176.600 0.035 0.000 1.023 345 K CA 0.693 56.975 56.287 -0.009 0.000 0.955 345 K CB 0.770 33.254 32.500 -0.026 0.000 0.975 345 K HN 0.956 nan 8.250 nan 0.000 0.471 346 A N 3.527 126.286 122.820 -0.103 0.000 2.515 346 A HA 0.548 4.869 4.320 0.002 0.000 0.298 346 A C -1.903 175.484 177.584 -0.329 0.000 1.059 346 A CA -0.669 51.345 52.037 -0.039 0.000 0.698 346 A CB 0.752 19.784 19.000 0.053 0.000 1.289 346 A HN 0.640 nan 8.150 nan 0.000 0.404 347 Y N 1.388 121.670 120.300 -0.031 0.000 2.328 347 Y HA 0.593 5.144 4.550 0.002 0.000 0.337 347 Y C -0.009 175.827 175.900 -0.106 0.000 0.966 347 Y CA -0.367 57.699 58.100 -0.057 0.000 1.136 347 Y CB 1.599 40.040 38.460 -0.031 0.000 1.170 347 Y HN 0.520 nan 8.280 nan 0.000 0.470 348 L N 3.277 124.471 121.223 -0.049 0.000 2.334 348 L HA 0.468 4.810 4.340 0.002 0.000 0.273 348 L C 0.030 176.870 176.870 -0.051 0.000 1.013 348 L CA -0.811 53.946 54.840 -0.138 0.000 0.816 348 L CB 1.867 43.773 42.059 -0.254 0.000 1.278 348 L HN 0.699 nan 8.230 nan 0.000 0.431 349 N N -0.193 118.476 118.700 -0.052 0.000 2.143 349 N HA 0.162 4.903 4.740 0.002 0.000 0.222 349 N C 0.784 176.264 175.510 -0.050 0.000 1.264 349 N CA 0.390 53.423 53.050 -0.029 0.000 0.897 349 N CB 1.327 39.813 38.487 -0.000 0.000 1.092 349 N HN 0.826 nan 8.380 nan 0.000 0.516 350 G N 0.536 109.293 108.800 -0.071 0.000 2.213 350 G HA2 -0.347 3.615 3.960 0.002 0.000 0.236 350 G HA3 -0.347 3.615 3.960 0.002 0.000 0.236 350 G C 0.895 175.705 174.900 -0.149 0.000 0.991 350 G CA 0.373 45.429 45.100 -0.074 0.000 0.629 350 G HN 0.348 nan 8.290 nan 0.000 0.517 351 N N 1.308 119.881 118.700 -0.212 0.000 2.171 351 N HA -0.043 4.698 4.740 0.002 0.000 0.184 351 N C 2.586 177.670 175.510 -0.711 0.000 1.021 351 N CA 2.036 54.780 53.050 -0.511 0.000 0.854 351 N CB -0.501 37.739 38.487 -0.410 0.000 0.994 351 N HN 0.733 nan 8.380 nan 0.000 0.426 352 S N 0.737 116.206 115.700 -0.385 0.000 2.402 352 S HA -0.035 4.436 4.470 0.002 0.000 0.229 352 S C 1.697 176.089 174.600 -0.346 0.000 1.021 352 S CA 0.769 58.637 58.200 -0.553 0.000 0.974 352 S CB -0.333 62.639 63.200 -0.380 0.000 0.800 352 S HN 0.313 nan 8.310 nan 0.000 0.484 353 E N 0.866 120.985 120.200 -0.135 0.000 2.106 353 E HA -0.055 4.297 4.350 0.002 0.000 0.192 353 E C 2.023 178.636 176.600 0.021 0.000 0.984 353 E CA 1.050 57.432 56.400 -0.029 0.000 0.806 353 E CB -0.310 29.400 29.700 0.017 0.000 0.750 353 E HN 0.419 nan 8.360 nan 0.000 0.458 354 L N 0.438 121.610 121.223 -0.085 0.000 2.046 354 L HA -0.135 4.207 4.340 0.002 0.000 0.208 354 L C 1.936 178.867 176.870 0.102 0.000 1.077 354 L CA 1.645 56.474 54.840 -0.018 0.000 0.747 354 L CB -0.482 41.510 42.059 -0.113 0.000 0.896 354 L HN 0.095 nan 8.230 nan 0.000 0.432 355 F N -1.922 118.015 119.950 -0.022 0.000 2.134 355 F HA -0.256 4.272 4.527 0.002 0.000 0.299 355 F C 2.305 178.109 175.800 0.007 0.000 1.097 355 F CA 0.910 58.874 58.000 -0.058 0.000 1.264 355 F CB -0.437 38.471 39.000 -0.153 0.000 1.001 355 F HN 0.151 nan 8.300 nan 0.000 0.479 356 F N 1.392 121.391 119.950 0.082 0.000 2.095 356 F HA -0.285 4.243 4.527 0.002 0.000 0.298 356 F C 2.711 178.560 175.800 0.081 0.000 1.104 356 F CA 1.947 60.002 58.000 0.093 0.000 1.232 356 F CB -0.652 38.384 39.000 0.061 0.000 0.987 356 F HN -0.070 nan 8.300 nan 0.000 0.475 357 Q N 0.360 120.314 119.800 0.258 0.000 2.096 357 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 357 Q C 1.527 177.582 176.000 0.092 0.000 0.982 357 Q CA 1.982 57.892 55.803 0.179 0.000 0.850 357 Q CB -0.099 28.757 28.738 0.196 0.000 0.901 357 Q HN 0.430 nan 8.270 nan 0.000 0.422 358 K N -0.764 119.691 120.400 0.092 0.000 2.358 358 K HA 0.211 4.532 4.320 0.002 0.000 0.200 358 K C 0.250 176.830 176.600 -0.032 0.000 1.030 358 K CA 0.081 56.390 56.287 0.036 0.000 1.097 358 K CB 1.214 33.770 32.500 0.092 0.000 0.862 358 K HN 0.116 nan 8.250 nan 0.000 0.534 359 G N 1.104 109.864 108.800 -0.065 0.000 2.451 359 G HA2 0.544 4.505 3.960 0.002 0.000 0.303 359 G HA3 0.544 4.505 3.960 0.002 0.000 0.303 359 G C -1.186 173.599 174.900 -0.191 0.000 1.166 359 G CA -0.323 44.700 45.100 -0.128 0.000 0.884 359 G HN 0.070 nan 8.290 nan 0.000 0.514 360 I N -0.185 120.244 120.570 -0.235 0.000 2.722 360 I HA 0.456 4.627 4.170 0.002 0.000 0.295 360 I C -0.844 175.044 176.117 -0.381 0.000 1.161 360 I CA -0.789 60.343 61.300 -0.280 0.000 1.032 360 I CB 2.049 39.914 38.000 -0.226 0.000 1.244 360 I HN 0.579 nan 8.210 nan 0.000 0.421 361 C N 7.989 127.057 119.300 -0.388 0.000 2.273 361 C HA 0.696 5.157 4.460 0.002 0.000 0.328 361 C C -0.345 174.419 174.990 -0.377 0.000 1.275 361 C CA -0.607 58.146 59.018 -0.441 0.000 1.704 361 C CB -0.824 26.653 27.740 -0.437 0.000 2.326 361 C HN 0.701 nan 8.230 nan 0.000 0.517 362 L N 7.014 127.992 121.223 -0.407 0.000 2.352 362 L HA 0.499 4.840 4.340 0.002 0.000 0.269 362 L C -2.010 174.736 176.870 -0.207 0.000 1.034 362 L CA -1.854 52.750 54.840 -0.394 0.000 0.806 362 L CB 1.284 42.867 42.059 -0.793 0.000 1.244 362 L HN 0.436 nan 8.230 nan 0.000 0.447 363 P HA 0.054 nan 4.420 nan 0.000 0.264 363 P C -0.551 176.829 177.300 0.134 0.000 1.193 363 P CA 0.197 63.314 63.100 0.028 0.000 0.763 363 P CB 0.609 32.355 31.700 0.076 0.000 0.810 364 S N 1.172 116.902 115.700 0.050 0.000 3.021 364 S HA 0.268 4.739 4.470 0.002 0.000 0.252 364 S C 0.677 175.320 174.600 0.071 0.000 0.996 364 S CA -0.482 57.770 58.200 0.085 0.000 1.084 364 S CB 0.485 63.671 63.200 -0.023 0.000 1.021 364 S HN 0.598 nan 8.310 nan 0.000 0.566 365 G N 1.778 110.623 108.800 0.075 0.000 2.406 365 G HA2 0.318 4.280 3.960 0.002 0.000 0.251 365 G HA3 0.318 4.280 3.960 0.002 0.000 0.251 365 G C 0.967 175.923 174.900 0.093 0.000 1.271 365 G CA -0.038 45.109 45.100 0.078 0.000 0.859 365 G HN 0.356 nan 8.290 nan 0.000 0.540 366 T N -0.432 114.178 114.554 0.092 0.000 3.072 366 T HA 0.081 4.433 4.350 0.002 0.000 0.266 366 T C 2.198 176.954 174.700 0.093 0.000 1.127 366 T CA 1.070 63.225 62.100 0.092 0.000 1.107 366 T CB 0.152 69.069 68.868 0.082 0.000 0.910 366 T HN 0.593 nan 8.240 nan 0.000 0.513 367 A N 1.042 123.911 122.820 0.082 0.000 2.168 367 A HA 0.388 4.709 4.320 0.002 0.000 0.215 367 A C 1.219 178.853 177.584 0.082 0.000 1.152 367 A CA -0.002 52.079 52.037 0.073 0.000 0.716 367 A CB -0.709 18.324 19.000 0.056 0.000 0.794 367 A HN 0.577 nan 8.150 nan 0.000 0.465 368 M N 1.542 121.203 119.600 0.102 0.000 2.239 368 M HA 0.120 4.602 4.480 0.002 0.000 0.348 368 M C 0.810 177.194 176.300 0.140 0.000 1.239 368 M CA -0.082 55.282 55.300 0.107 0.000 1.114 368 M CB 0.736 33.412 32.600 0.126 0.000 1.641 368 M HN 0.448 nan 8.290 nan 0.000 0.453 369 S N 2.102 117.837 115.700 0.059 0.000 2.669 369 S HA 0.266 4.737 4.470 0.002 0.000 0.270 369 S C 0.810 175.276 174.600 -0.224 0.000 1.225 369 S CA -0.887 57.304 58.200 -0.016 0.000 0.991 369 S CB 1.456 64.620 63.200 -0.060 0.000 0.987 369 S HN 0.824 nan 8.310 nan 0.000 0.552 370 K N 0.298 120.290 120.400 -0.681 0.000 2.113 370 K HA -0.197 4.125 4.320 0.002 0.000 0.208 370 K C 1.030 177.354 176.600 -0.460 0.000 1.047 370 K CA 2.033 57.623 56.287 -1.162 0.000 0.928 370 K CB -0.374 31.299 32.500 -1.378 0.000 0.716 370 K HN 0.645 nan 8.250 nan 0.000 0.446 371 D N 0.983 121.209 120.400 -0.291 0.000 2.097 371 D HA -0.153 4.488 4.640 0.002 0.000 0.195 371 D C 1.529 177.785 176.300 -0.074 0.000 0.989 371 D CA 1.105 55.012 54.000 -0.155 0.000 0.827 371 D CB -0.363 40.365 40.800 -0.120 0.000 0.966 371 D HN 0.261 nan 8.370 nan 0.000 0.456 372 D N 0.360 120.716 120.400 -0.072 0.000 2.116 372 D HA -0.121 4.520 4.640 0.002 0.000 0.193 372 D C 2.290 178.575 176.300 -0.024 0.000 0.998 372 D CA 0.614 54.596 54.000 -0.030 0.000 0.836 372 D CB -0.331 40.467 40.800 -0.004 0.000 0.951 372 D HN 0.091 nan 8.370 nan 0.000 0.449 373 V N 0.395 120.282 119.914 -0.045 0.000 2.427 373 V HA -0.249 3.872 4.120 0.002 0.000 0.248 373 V C 2.196 178.308 176.094 0.031 0.000 1.051 373 V CA 1.221 63.469 62.300 -0.087 0.000 1.048 373 V CB -0.631 31.101 31.823 -0.151 0.000 0.666 373 V HN 0.159 nan 8.190 nan 0.000 0.456 374 Y N 1.865 122.069 120.300 -0.161 0.000 2.181 374 Y HA -0.219 4.332 4.550 0.002 0.000 0.288 374 Y C 2.572 178.308 175.900 -0.273 0.000 1.146 374 Y CA 2.199 60.015 58.100 -0.474 0.000 1.164 374 Y CB -0.567 37.435 38.460 -0.765 0.000 0.982 374 Y HN 0.360 nan 8.280 nan 0.000 0.515 375 E N 0.563 120.670 120.200 -0.155 0.000 2.077 375 E HA -0.177 4.174 4.350 0.002 0.000 0.193 375 E C 2.063 178.574 176.600 -0.148 0.000 0.989 375 E CA 1.800 58.099 56.400 -0.167 0.000 0.800 375 E CB -1.129 28.530 29.700 -0.068 0.000 0.746 375 E HN 0.664 nan 8.360 nan 0.000 0.452 376 I N 0.948 121.481 120.570 -0.062 0.000 2.163 376 I HA -0.252 3.919 4.170 0.002 0.000 0.243 376 I C 2.783 178.899 176.117 -0.002 0.000 1.085 376 I CA 1.706 63.012 61.300 0.009 0.000 1.347 376 I CB -0.148 37.926 38.000 0.123 0.000 1.044 376 I HN 0.213 nan 8.210 nan 0.000 0.408 377 S N 0.377 116.079 115.700 0.003 0.000 2.382 377 S HA -0.216 4.255 4.470 0.002 0.000 0.228 377 S C 2.437 176.954 174.600 -0.137 0.000 1.027 377 S CA 1.774 59.985 58.200 0.019 0.000 0.991 377 S CB -0.449 62.832 63.200 0.134 0.000 0.823 377 S HN 0.544 nan 8.310 nan 0.000 0.469 378 K N 1.513 121.713 120.400 -0.333 0.000 2.057 378 K HA 0.111 4.433 4.320 0.002 0.000 0.207 378 K C 1.970 178.465 176.600 -0.176 0.000 1.049 378 K CA 1.371 57.461 56.287 -0.328 0.000 0.931 378 K CB -1.347 30.872 32.500 -0.469 0.000 0.714 378 K HN 0.406 nan 8.250 nan 0.000 0.440 379 L N -0.065 121.074 121.223 -0.140 0.000 2.079 379 L HA -0.130 4.211 4.340 0.002 0.000 0.210 379 L C 2.724 179.554 176.870 -0.065 0.000 1.081 379 L CA 1.319 56.106 54.840 -0.088 0.000 0.752 379 L CB -0.448 41.570 42.059 -0.068 0.000 0.896 379 L HN 0.328 nan 8.230 nan 0.000 0.433 380 I N -0.398 120.139 120.570 -0.054 0.000 2.179 380 I HA -0.326 3.846 4.170 0.002 0.000 0.242 380 I C 2.398 178.505 176.117 -0.018 0.000 1.088 380 I CA 1.398 62.686 61.300 -0.021 0.000 1.357 380 I CB -0.230 37.750 38.000 -0.033 0.000 1.051 380 I HN 0.208 nan 8.210 nan 0.000 0.409 381 L N 0.541 121.731 121.223 -0.055 0.000 2.083 381 L HA -0.229 4.113 4.340 0.002 0.000 0.209 381 L C 2.601 179.384 176.870 -0.145 0.000 1.083 381 L CA 1.393 56.151 54.840 -0.136 0.000 0.752 381 L CB -0.573 41.410 42.059 -0.127 0.000 0.899 381 L HN 0.241 nan 8.230 nan 0.000 0.433 382 K N -0.271 120.068 120.400 -0.101 0.000 2.057 382 K HA -0.183 4.138 4.320 0.002 0.000 0.206 382 K C 2.404 178.964 176.600 -0.067 0.000 1.050 382 K CA 1.524 57.763 56.287 -0.081 0.000 0.935 382 K CB -0.087 32.372 32.500 -0.070 0.000 0.715 382 K HN 0.065 nan 8.250 nan 0.000 0.439 383 S N 1.166 116.833 115.700 -0.055 0.000 2.359 383 S HA -0.152 4.319 4.470 0.002 0.000 0.224 383 S C 1.910 176.486 174.600 -0.041 0.000 1.035 383 S CA 1.554 59.732 58.200 -0.037 0.000 1.018 383 S CB -0.501 62.686 63.200 -0.021 0.000 0.876 383 S HN 0.498 nan 8.310 nan 0.000 0.448 384 I N -0.561 119.972 120.570 -0.062 0.000 3.176 384 I HA 0.132 4.303 4.170 0.002 0.000 0.275 384 I C 0.451 176.509 176.117 -0.099 0.000 1.298 384 I CA 0.168 61.420 61.300 -0.080 0.000 1.445 384 I CB -0.198 37.733 38.000 -0.116 0.000 1.075 384 I HN 0.147 nan 8.210 nan 0.000 0.482 385 K N 0.000 120.340 120.400 -0.100 0.000 2.780 385 K HA 0.000 4.321 4.320 0.002 0.000 0.191 385 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 385 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543