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 3gfz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTTLIYRSQ VHPDRPPVDL DALVHRASSK NLPLGITGIL LFNGLQFFQV DATA SEQUENCE LEGTEEALES LFSEIQSDPR HRDVVELMRD YSAYRRFHGT GMRILDLRLF DATA SEQUENCE ETDGALEEIL RFSTFGVTEP VNDRMFRLLS AFIADGGRYC LPEPLQPSRW DATA SEQUENCE MMMXXXXXXA PQHLPGQPCQ FALQAIVEPA KKRVSSFEAL IRSPTGGSPV DATA SEQUENCE EMFAAIAAED RYRFDLESKA YAFALAGQLP LGKHQLAINL LPGSLYHHPD DATA SEQUENCE AVGWLMDSLL AAGLRPDQVL IEVTETEVIT CFDQFRKVLK ALRVAGMKLA DATA SEQUENCE IDDFGAGYSG LSLLTRFQPD KIKVDAELVR DIHISGTKQA IVASVVRCCE DATA SEQUENCE DLGITVVAEG VETLEEWCWL QSVGIRLFQG FLFSRPCLNG IGEICWPVAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 L N 2.820 124.094 121.223 0.084 0.000 2.513 2 L HA 0.454 4.758 4.340 -0.060 0.000 0.272 2 L C -0.503 176.449 176.870 0.136 0.000 1.187 2 L CA 1.642 56.531 54.840 0.082 0.000 0.895 2 L CB 0.639 42.728 42.059 0.049 0.000 1.147 2 L HN 0.725 nan 8.230 nan 0.000 0.483 3 T N 3.224 117.821 114.554 0.070 0.000 2.903 3 T HA 0.554 4.868 4.350 -0.060 0.000 0.299 3 T C -0.674 174.001 174.700 -0.041 0.000 1.093 3 T CA -0.527 61.581 62.100 0.015 0.000 1.002 3 T CB 1.675 70.524 68.868 -0.032 0.000 1.127 3 T HN 0.630 nan 8.240 nan 0.000 0.488 4 T N 2.516 117.022 114.554 -0.080 0.000 2.829 4 T HA 0.720 5.034 4.350 -0.060 0.000 0.280 4 T C -1.173 173.449 174.700 -0.131 0.000 0.999 4 T CA -0.579 61.471 62.100 -0.084 0.000 0.983 4 T CB 1.291 70.121 68.868 -0.064 0.000 0.968 4 T HN 0.392 nan 8.240 nan 0.000 0.446 5 L N 3.799 124.936 121.223 -0.144 0.000 2.410 5 L HA 0.739 5.043 4.340 -0.060 0.000 0.270 5 L C -1.679 175.056 176.870 -0.225 0.000 0.983 5 L CA -0.557 54.152 54.840 -0.220 0.000 0.822 5 L CB 1.158 43.051 42.059 -0.276 0.000 1.285 5 L HN 0.665 nan 8.230 nan 0.000 0.409 6 I N 5.423 125.835 120.570 -0.264 0.000 2.498 6 I HA 0.503 4.637 4.170 -0.060 0.000 0.290 6 I C -1.255 174.650 176.117 -0.353 0.000 1.032 6 I CA -0.731 60.346 61.300 -0.372 0.000 1.073 6 I CB 1.851 39.663 38.000 -0.314 0.000 1.251 6 I HN 0.700 nan 8.210 nan 0.000 0.426 7 Y N 4.518 124.506 120.300 -0.519 0.000 2.655 7 Y HA 0.787 5.297 4.550 -0.067 0.000 0.336 7 Y C -1.220 174.444 175.900 -0.392 0.000 1.154 7 Y CA -1.348 56.541 58.100 -0.351 0.000 1.055 7 Y CB 1.436 39.805 38.460 -0.152 0.000 1.295 7 Y HN 0.582 nan 8.280 nan 0.000 0.465 8 R N 1.665 122.188 120.500 0.037 0.000 2.725 8 R HA 0.848 5.152 4.340 -0.060 0.000 0.277 8 R C -1.504 175.010 176.300 0.357 0.000 0.987 8 R CA -0.222 55.933 56.100 0.092 0.000 0.901 8 R CB 2.174 32.582 30.300 0.180 0.000 1.207 8 R HN 1.217 nan 8.270 nan 0.000 0.463 9 S N 1.619 117.563 115.700 0.407 0.000 2.727 9 S HA 0.456 4.890 4.470 -0.060 0.000 0.278 9 S C -1.618 173.233 174.600 0.418 0.000 1.186 9 S CA -1.009 57.432 58.200 0.401 0.000 0.836 9 S CB 1.853 65.316 63.200 0.438 0.000 1.186 9 S HN 0.728 nan 8.310 nan 0.000 0.499 10 Q N -0.015 119.990 119.800 0.341 0.000 2.421 10 Q HA 0.736 5.040 4.340 -0.060 0.000 0.280 10 Q C -0.396 175.762 176.000 0.262 0.000 1.085 10 Q CA -1.306 54.663 55.803 0.276 0.000 0.807 10 Q CB 1.802 30.641 28.738 0.167 0.000 1.405 10 Q HN 0.973 nan 8.270 nan 0.000 0.419 11 V N -1.605 118.457 119.914 0.246 0.000 3.083 11 V HA 0.357 4.441 4.120 -0.060 0.000 0.306 11 V C -0.570 175.573 176.094 0.082 0.000 1.077 11 V CA -0.542 61.912 62.300 0.257 0.000 1.073 11 V CB 0.510 32.516 31.823 0.305 0.000 1.081 11 V HN 0.796 nan 8.190 nan 0.000 0.474 12 H N 3.515 122.695 119.070 0.183 0.000 2.864 12 H HA 0.356 4.877 4.556 -0.060 0.000 0.281 12 H C -1.647 173.746 175.328 0.109 0.000 1.093 12 H CA -1.372 54.753 56.048 0.128 0.000 1.453 12 H CB 0.909 30.738 29.762 0.112 0.000 1.462 12 H HN 0.571 nan 8.280 nan 0.000 0.480 13 P HA -0.118 nan 4.420 nan 0.000 0.229 13 P C 0.791 178.155 177.300 0.107 0.000 1.160 13 P CA 0.824 63.995 63.100 0.118 0.000 0.777 13 P CB 0.657 32.401 31.700 0.073 0.000 0.814 14 D N -0.393 120.078 120.400 0.118 0.000 2.348 14 D HA 0.027 4.631 4.640 -0.060 0.000 0.211 14 D C 0.788 177.134 176.300 0.077 0.000 0.998 14 D CA 0.252 54.302 54.000 0.084 0.000 0.873 14 D CB 0.239 41.084 40.800 0.076 0.000 0.925 14 D HN 0.166 nan 8.370 nan 0.000 0.524 15 R N 0.463 121.024 120.500 0.103 0.000 2.607 15 R HA 0.483 4.787 4.340 -0.060 0.000 0.261 15 R C -2.217 174.131 176.300 0.080 0.000 1.051 15 R CA -1.584 54.560 56.100 0.073 0.000 1.110 15 R CB -0.007 30.330 30.300 0.061 0.000 1.158 15 R HN -0.057 nan 8.270 nan 0.000 0.543 16 P HA 0.064 nan 4.420 nan 0.000 0.269 16 P C -2.277 175.071 177.300 0.080 0.000 1.209 16 P CA -0.842 62.293 63.100 0.060 0.000 0.776 16 P CB -0.167 31.557 31.700 0.041 0.000 0.876 17 P HA -0.009 nan 4.420 nan 0.000 0.267 17 P C -0.584 176.760 177.300 0.073 0.000 1.200 17 P CA 0.105 63.266 63.100 0.101 0.000 0.772 17 P CB 0.263 32.023 31.700 0.101 0.000 0.855 18 V N 2.930 122.882 119.914 0.063 0.000 2.521 18 V HA -0.030 4.054 4.120 -0.060 0.000 0.286 18 V C 1.004 177.093 176.094 -0.008 0.000 1.034 18 V CA 0.067 62.387 62.300 0.034 0.000 1.045 18 V CB 0.168 32.033 31.823 0.070 0.000 0.974 18 V HN 0.575 nan 8.190 nan 0.000 0.480 19 D N 4.587 124.987 120.400 0.001 0.000 2.357 19 D HA 0.071 4.675 4.640 -0.060 0.000 0.265 19 D C 0.973 177.265 176.300 -0.013 0.000 1.334 19 D CA 0.256 54.254 54.000 -0.003 0.000 0.984 19 D CB 0.566 41.365 40.800 -0.002 0.000 1.077 19 D HN 0.489 nan 8.370 nan 0.000 0.514 20 L N 2.614 123.827 121.223 -0.016 0.000 2.201 20 L HA -0.082 4.222 4.340 -0.060 0.000 0.212 20 L C 1.879 178.770 176.870 0.035 0.000 1.105 20 L CA 0.792 55.629 54.840 -0.005 0.000 0.775 20 L CB -0.225 41.837 42.059 0.004 0.000 0.913 20 L HN 0.379 nan 8.230 nan 0.000 0.440 21 D N 0.408 120.834 120.400 0.042 0.000 2.084 21 D HA -0.191 4.413 4.640 -0.060 0.000 0.194 21 D C 2.225 178.567 176.300 0.070 0.000 0.990 21 D CA 1.445 55.486 54.000 0.069 0.000 0.826 21 D CB 0.143 40.956 40.800 0.023 0.000 0.971 21 D HN 0.207 nan 8.370 nan 0.000 0.453 22 A N -0.018 122.812 122.820 0.016 0.000 1.902 22 A HA -0.104 4.180 4.320 -0.060 0.000 0.217 22 A C 2.213 179.812 177.584 0.026 0.000 1.181 22 A CA 1.454 53.497 52.037 0.010 0.000 0.623 22 A CB -1.037 17.956 19.000 -0.012 0.000 0.818 22 A HN 0.408 nan 8.150 nan 0.000 0.443 23 L N -0.562 120.659 121.223 -0.003 0.000 1.970 23 L HA -0.122 4.182 4.340 -0.060 0.000 0.212 23 L C 2.430 179.288 176.870 -0.021 0.000 1.071 23 L CA 2.217 57.032 54.840 -0.042 0.000 0.751 23 L CB -0.512 41.489 42.059 -0.095 0.000 0.889 23 L HN 0.171 nan 8.230 nan 0.000 0.432 24 V N -1.223 118.698 119.914 0.013 0.000 2.515 24 V HA -0.297 3.787 4.120 -0.060 0.000 0.250 24 V C 2.388 178.477 176.094 -0.008 0.000 1.058 24 V CA 1.933 64.234 62.300 0.001 0.000 1.064 24 V CB -0.491 31.346 31.823 0.023 0.000 0.675 24 V HN 0.666 nan 8.190 nan 0.000 0.461 25 H N -0.052 119.003 119.070 -0.025 0.000 2.357 25 H HA -0.013 4.508 4.556 -0.060 0.000 0.301 25 H C 2.529 177.842 175.328 -0.025 0.000 1.082 25 H CA 2.053 58.088 56.048 -0.021 0.000 1.342 25 H CB 0.035 29.788 29.762 -0.014 0.000 1.389 25 H HN 0.293 nan 8.280 nan 0.000 0.511 26 R N -0.301 120.250 120.500 0.085 0.000 2.090 26 R HA 0.017 4.321 4.340 -0.060 0.000 0.228 26 R C 2.424 178.718 176.300 -0.009 0.000 1.110 26 R CA 0.780 56.897 56.100 0.028 0.000 0.973 26 R CB -0.064 30.243 30.300 0.012 0.000 0.869 26 R HN 0.273 nan 8.270 nan 0.000 0.440 27 A N 0.587 123.391 122.820 -0.027 0.000 1.883 27 A HA -0.177 4.107 4.320 -0.060 0.000 0.217 27 A C 2.192 179.746 177.584 -0.050 0.000 1.186 27 A CA 1.872 53.882 52.037 -0.045 0.000 0.624 27 A CB -0.576 18.387 19.000 -0.062 0.000 0.822 27 A HN 0.225 nan 8.150 nan 0.000 0.444 28 S N -0.536 115.123 115.700 -0.068 0.000 2.359 28 S HA -0.162 4.272 4.470 -0.060 0.000 0.224 28 S C 2.359 176.922 174.600 -0.062 0.000 1.035 28 S CA 1.600 59.748 58.200 -0.086 0.000 1.018 28 S CB -0.401 62.708 63.200 -0.151 0.000 0.876 28 S HN 0.696 nan 8.310 nan 0.000 0.448 29 S N 0.748 116.420 115.700 -0.046 0.000 2.383 29 S HA -0.052 4.382 4.470 -0.060 0.000 0.227 29 S C 1.859 176.448 174.600 -0.017 0.000 1.026 29 S CA 1.326 59.511 58.200 -0.024 0.000 0.981 29 S CB -0.169 63.031 63.200 -0.001 0.000 0.818 29 S HN 0.468 nan 8.310 nan 0.000 0.472 30 K N 0.370 120.759 120.400 -0.018 0.000 2.116 30 K HA 0.039 4.323 4.320 -0.060 0.000 0.203 30 K C 1.753 178.343 176.600 -0.016 0.000 1.052 30 K CA 1.146 57.423 56.287 -0.015 0.000 0.952 30 K CB -0.110 32.381 32.500 -0.016 0.000 0.729 30 K HN 0.256 nan 8.250 nan 0.000 0.446 31 N N 1.121 119.807 118.700 -0.023 0.000 2.188 31 N HA -0.152 4.552 4.740 -0.060 0.000 0.184 31 N C 1.608 177.107 175.510 -0.017 0.000 1.018 31 N CA 0.693 53.730 53.050 -0.022 0.000 0.858 31 N CB -0.210 38.258 38.487 -0.032 0.000 0.989 31 N HN 0.112 nan 8.380 nan 0.000 0.426 32 L N 1.659 122.870 121.223 -0.020 0.000 2.017 32 L HA -0.018 4.286 4.340 -0.060 0.000 0.208 32 L C -0.922 175.945 176.870 -0.006 0.000 1.073 32 L CA 1.804 56.636 54.840 -0.014 0.000 0.745 32 L CB -1.467 40.582 42.059 -0.018 0.000 0.894 32 L HN 0.087 nan 8.230 nan 0.000 0.432 33 P HA -0.134 nan 4.420 nan 0.000 0.218 33 P C 1.786 179.086 177.300 -0.000 0.000 1.149 33 P CA 1.382 64.481 63.100 -0.002 0.000 0.817 33 P CB -0.052 31.647 31.700 -0.002 0.000 0.785 34 L N -2.284 118.938 121.223 -0.002 0.000 2.554 34 L HA 0.216 4.520 4.340 -0.060 0.000 0.226 34 L C 1.224 178.096 176.870 0.002 0.000 1.137 34 L CA 0.548 55.388 54.840 0.000 0.000 0.863 34 L CB -1.067 40.992 42.059 -0.001 0.000 0.985 34 L HN 0.098 nan 8.230 nan 0.000 0.451 35 G N 1.541 110.342 108.800 0.002 0.000 2.225 35 G HA2 -0.280 3.643 3.960 -0.060 0.000 0.264 35 G HA3 -0.280 3.643 3.960 -0.060 0.000 0.264 35 G C -0.091 174.810 174.900 0.002 0.000 1.060 35 G CA -0.097 45.006 45.100 0.005 0.000 0.833 35 G HN 0.312 nan 8.290 nan 0.000 0.498 36 I N 1.383 121.950 120.570 -0.005 0.000 2.354 36 I HA 0.576 4.710 4.170 -0.060 0.000 0.292 36 I C 0.818 176.923 176.117 -0.020 0.000 0.989 36 I CA -0.157 61.136 61.300 -0.012 0.000 1.188 36 I CB 1.871 39.863 38.000 -0.013 0.000 1.342 36 I HN 0.326 nan 8.210 nan 0.000 0.457 37 T N 1.782 116.324 114.554 -0.020 0.000 2.910 37 T HA 0.989 5.303 4.350 -0.060 0.000 0.287 37 T C -0.106 174.562 174.700 -0.053 0.000 1.050 37 T CA -0.544 61.540 62.100 -0.026 0.000 1.011 37 T CB 2.334 71.204 68.868 0.002 0.000 1.195 37 T HN 0.960 nan 8.240 nan 0.000 0.540 38 G N -0.344 108.382 108.800 -0.123 0.000 2.350 38 G HA2 0.425 4.349 3.960 -0.060 0.000 0.276 38 G HA3 0.425 4.349 3.960 -0.060 0.000 0.276 38 G C -2.099 172.439 174.900 -0.603 0.000 1.313 38 G CA -0.318 44.587 45.100 -0.324 0.000 0.903 38 G HN 1.152 nan 8.290 nan 0.000 0.490 39 I N -0.786 119.416 120.570 -0.613 0.000 2.841 39 I HA 0.733 4.867 4.170 -0.060 0.000 0.298 39 I C -1.875 174.104 176.117 -0.231 0.000 1.304 39 I CA -1.109 59.900 61.300 -0.485 0.000 1.019 39 I CB 2.149 39.701 38.000 -0.747 0.000 1.282 39 I HN 0.772 nan 8.210 nan 0.000 0.432 40 L N 7.285 128.449 121.223 -0.098 0.000 2.385 40 L HA 0.666 4.970 4.340 -0.060 0.000 0.273 40 L C -1.794 175.157 176.870 0.134 0.000 0.990 40 L CA -0.256 54.587 54.840 0.006 0.000 0.821 40 L CB 1.702 43.767 42.059 0.010 0.000 1.279 40 L HN 0.461 nan 8.230 nan 0.000 0.412 41 L N 4.766 126.116 121.223 0.212 0.000 2.346 41 L HA 0.571 4.875 4.340 -0.060 0.000 0.274 41 L C -1.311 175.840 176.870 0.469 0.000 1.007 41 L CA -0.622 54.393 54.840 0.292 0.000 0.818 41 L CB 1.940 44.151 42.059 0.254 0.000 1.284 41 L HN 0.563 nan 8.230 nan 0.000 0.424 42 F N 2.746 122.850 119.950 0.257 0.000 2.557 42 F HA 0.357 4.847 4.527 -0.062 0.000 0.316 42 F C 0.163 176.038 175.800 0.124 0.000 1.141 42 F CA -0.961 57.114 58.000 0.125 0.000 0.922 42 F CB 1.419 40.440 39.000 0.036 0.000 1.194 42 F HN 0.530 nan 8.300 nan 0.000 0.443 43 N N 2.774 121.152 118.700 -0.537 0.000 2.187 43 N HA 0.336 5.039 4.740 -0.060 0.000 0.212 43 N C 0.983 176.062 175.510 -0.719 0.000 1.152 43 N CA 0.480 53.240 53.050 -0.484 0.000 0.872 43 N CB 0.944 39.234 38.487 -0.329 0.000 1.025 43 N HN 0.979 nan 8.380 nan 0.000 0.514 44 G N 0.182 108.062 108.800 -1.534 0.000 2.349 44 G HA2 -0.265 3.659 3.960 -0.060 0.000 0.213 44 G HA3 -0.265 3.659 3.960 -0.060 0.000 0.213 44 G C 0.381 174.959 174.900 -0.536 0.000 1.044 44 G CA 0.311 44.867 45.100 -0.906 0.000 0.633 44 G HN 0.305 nan 8.290 nan 0.000 0.506 45 L N 0.561 121.522 121.223 -0.437 0.000 2.717 45 L HA 0.593 4.897 4.340 -0.060 0.000 0.239 45 L C 0.728 177.580 176.870 -0.029 0.000 1.086 45 L CA 0.890 55.652 54.840 -0.131 0.000 0.897 45 L CB 0.601 42.610 42.059 -0.083 0.000 1.214 45 L HN 0.424 nan 8.230 nan 0.000 0.508 46 Q N -1.130 118.617 119.800 -0.088 0.000 2.389 46 Q HA 0.443 4.747 4.340 -0.060 0.000 0.277 46 Q C -1.595 174.551 176.000 0.243 0.000 1.082 46 Q CA -0.629 55.292 55.803 0.197 0.000 0.810 46 Q CB 2.455 31.435 28.738 0.404 0.000 1.374 46 Q HN -0.103 nan 8.270 nan 0.000 0.422 47 F N 1.108 121.341 119.950 0.472 0.000 2.440 47 F HA 0.619 5.110 4.527 -0.061 0.000 0.328 47 F C -0.520 175.237 175.800 -0.072 0.000 1.070 47 F CA -0.722 57.470 58.000 0.321 0.000 1.011 47 F CB 1.061 40.244 39.000 0.305 0.000 1.226 47 F HN 0.420 nan 8.300 nan 0.000 0.491 48 F N 2.451 122.206 119.950 -0.326 0.000 2.585 48 F HA 0.436 4.928 4.527 -0.059 0.000 0.319 48 F C -1.080 174.415 175.800 -0.507 0.000 1.165 48 F CA -0.328 57.226 58.000 -0.744 0.000 0.949 48 F CB 1.353 39.411 39.000 -1.569 0.000 1.218 48 F HN 0.457 nan 8.300 nan 0.000 0.453 49 Q N 5.003 124.177 119.800 -1.043 0.000 2.356 49 Q HA 0.697 5.001 4.340 -0.060 0.000 0.270 49 Q C -1.915 173.635 176.000 -0.750 0.000 1.058 49 Q CA -0.933 54.421 55.803 -0.747 0.000 0.802 49 Q CB 2.602 30.915 28.738 -0.708 0.000 1.303 49 Q HN 0.593 nan 8.270 nan 0.000 0.444 50 V N 4.983 124.669 119.914 -0.381 0.000 2.435 50 V HA 0.494 4.578 4.120 -0.060 0.000 0.290 50 V C -0.427 175.561 176.094 -0.177 0.000 1.030 50 V CA -0.556 61.605 62.300 -0.231 0.000 0.881 50 V CB 1.373 33.184 31.823 -0.020 0.000 0.983 50 V HN 0.694 nan 8.190 nan 0.000 0.445 51 L N 4.821 125.969 121.223 -0.124 0.000 2.365 51 L HA 0.652 4.956 4.340 -0.060 0.000 0.273 51 L C -0.368 176.472 176.870 -0.049 0.000 1.000 51 L CA -0.406 54.389 54.840 -0.076 0.000 0.819 51 L CB 2.255 44.286 42.059 -0.046 0.000 1.284 51 L HN 0.625 nan 8.230 nan 0.000 0.418 52 E N 1.734 121.917 120.200 -0.028 0.000 2.234 52 E HA 0.787 5.101 4.350 -0.060 0.000 0.266 52 E C -0.396 176.196 176.600 -0.014 0.000 0.877 52 E CA -0.673 55.716 56.400 -0.018 0.000 0.758 52 E CB 2.755 32.454 29.700 -0.002 0.000 1.170 52 E HN 0.753 nan 8.360 nan 0.000 0.415 53 G N 0.910 109.705 108.800 -0.009 0.000 2.325 53 G HA2 0.198 4.122 3.960 -0.060 0.000 0.295 53 G HA3 0.198 4.122 3.960 -0.060 0.000 0.295 53 G C -0.553 174.355 174.900 0.014 0.000 1.274 53 G CA -0.461 44.641 45.100 0.003 0.000 0.857 53 G HN 0.487 nan 8.290 nan 0.000 0.499 54 T N -1.691 112.876 114.554 0.021 0.000 2.900 54 T HA 0.304 4.618 4.350 -0.060 0.000 0.307 54 T C 1.257 175.978 174.700 0.035 0.000 1.065 54 T CA 0.962 63.084 62.100 0.037 0.000 1.105 54 T CB 1.775 70.662 68.868 0.033 0.000 0.979 54 T HN 0.820 nan 8.240 nan 0.000 0.544 55 E N 0.670 120.907 120.200 0.061 0.000 2.070 55 E HA -0.273 4.041 4.350 -0.060 0.000 0.197 55 E C 1.978 178.594 176.600 0.026 0.000 1.004 55 E CA 1.750 58.175 56.400 0.042 0.000 0.805 55 E CB -0.119 29.640 29.700 0.099 0.000 0.744 55 E HN 0.903 nan 8.360 nan 0.000 0.451 56 E N -0.285 119.936 120.200 0.034 0.000 2.051 56 E HA -0.234 4.080 4.350 -0.060 0.000 0.192 56 E C 1.975 178.587 176.600 0.020 0.000 0.991 56 E CA 1.105 57.520 56.400 0.025 0.000 0.799 56 E CB -0.202 29.512 29.700 0.024 0.000 0.748 56 E HN 0.369 nan 8.360 nan 0.000 0.449 57 A N 1.121 123.951 122.820 0.018 0.000 1.902 57 A HA -0.139 4.145 4.320 -0.060 0.000 0.217 57 A C 2.220 179.815 177.584 0.018 0.000 1.181 57 A CA 1.119 53.165 52.037 0.015 0.000 0.623 57 A CB -0.601 18.406 19.000 0.012 0.000 0.818 57 A HN 0.309 nan 8.150 nan 0.000 0.443 58 L N -0.987 120.244 121.223 0.014 0.000 2.156 58 L HA -0.146 4.158 4.340 -0.060 0.000 0.208 58 L C 2.514 179.413 176.870 0.047 0.000 1.095 58 L CA 1.325 56.173 54.840 0.015 0.000 0.770 58 L CB -0.662 41.381 42.059 -0.027 0.000 0.914 58 L HN 0.499 nan 8.230 nan 0.000 0.439 59 E N -0.333 119.889 120.200 0.037 0.000 2.072 59 E HA -0.207 4.107 4.350 -0.060 0.000 0.191 59 E C 2.368 179.004 176.600 0.060 0.000 0.985 59 E CA 1.442 57.878 56.400 0.059 0.000 0.801 59 E CB 0.012 29.731 29.700 0.032 0.000 0.750 59 E HN 0.268 nan 8.360 nan 0.000 0.452 60 S N 0.597 116.318 115.700 0.035 0.000 2.356 60 S HA -0.151 4.283 4.470 -0.060 0.000 0.223 60 S C 1.996 176.609 174.600 0.021 0.000 1.032 60 S CA 0.882 59.093 58.200 0.019 0.000 1.005 60 S CB -0.178 63.029 63.200 0.010 0.000 0.867 60 S HN 0.182 nan 8.310 nan 0.000 0.449 61 L N 0.879 122.126 121.223 0.040 0.000 2.017 61 L HA 0.093 4.397 4.340 -0.060 0.000 0.208 61 L C 2.008 178.920 176.870 0.071 0.000 1.073 61 L CA 2.036 56.902 54.840 0.043 0.000 0.745 61 L CB -1.168 40.920 42.059 0.048 0.000 0.894 61 L HN 0.525 nan 8.230 nan 0.000 0.432 62 F N -0.587 119.318 119.950 -0.075 0.000 2.216 62 F HA -0.248 4.250 4.527 -0.048 0.000 0.300 62 F C 2.384 178.108 175.800 -0.127 0.000 1.085 62 F CA 1.392 59.318 58.000 -0.124 0.000 1.326 62 F CB 0.008 38.934 39.000 -0.123 0.000 1.027 62 F HN 0.124 nan 8.300 nan 0.000 0.497 63 S N 0.264 115.872 115.700 -0.153 0.000 2.370 63 S HA -0.223 4.210 4.470 -0.060 0.000 0.226 63 S C 1.708 176.192 174.600 -0.193 0.000 1.033 63 S CA 1.659 59.727 58.200 -0.219 0.000 1.011 63 S CB -0.379 62.761 63.200 -0.101 0.000 0.852 63 S HN 0.527 nan 8.310 nan 0.000 0.457 64 E N 0.694 120.823 120.200 -0.118 0.000 2.051 64 E HA -0.087 4.227 4.350 -0.060 0.000 0.192 64 E C 2.053 178.590 176.600 -0.105 0.000 0.991 64 E CA 1.051 57.397 56.400 -0.090 0.000 0.799 64 E CB -0.295 29.373 29.700 -0.054 0.000 0.748 64 E HN 0.460 nan 8.360 nan 0.000 0.449 65 I N 1.316 121.812 120.570 -0.124 0.000 2.208 65 I HA -0.317 3.817 4.170 -0.060 0.000 0.245 65 I C 2.536 178.596 176.117 -0.096 0.000 1.097 65 I CA 1.270 62.512 61.300 -0.096 0.000 1.363 65 I CB -0.237 37.708 38.000 -0.091 0.000 1.051 65 I HN 0.130 nan 8.210 nan 0.000 0.413 66 Q N -0.459 119.106 119.800 -0.391 0.000 2.181 66 Q HA -0.204 4.100 4.340 -0.060 0.000 0.205 66 Q C 2.191 178.075 176.000 -0.192 0.000 0.980 66 Q CA 1.696 57.240 55.803 -0.430 0.000 0.862 66 Q CB -0.126 28.234 28.738 -0.631 0.000 0.905 66 Q HN 0.315 nan 8.270 nan 0.000 0.429 67 S N 0.214 115.837 115.700 -0.128 0.000 2.593 67 S HA -0.038 4.396 4.470 -0.060 0.000 0.217 67 S C 0.123 174.727 174.600 0.007 0.000 0.966 67 S CA -0.247 57.920 58.200 -0.056 0.000 0.914 67 S CB 0.079 63.242 63.200 -0.063 0.000 0.776 67 S HN 0.228 nan 8.310 nan 0.000 0.523 68 D N 2.509 122.940 120.400 0.052 0.000 2.371 68 D HA 0.105 4.709 4.640 -0.060 0.000 0.256 68 D C -1.626 174.771 176.300 0.163 0.000 1.193 68 D CA -1.518 52.525 54.000 0.072 0.000 0.881 68 D CB 1.612 42.413 40.800 0.002 0.000 1.143 68 D HN 0.177 nan 8.370 nan 0.000 0.473 69 P HA -0.019 nan 4.420 nan 0.000 0.234 69 P C 0.941 178.354 177.300 0.189 0.000 1.167 69 P CA 0.423 63.599 63.100 0.126 0.000 0.763 69 P CB 0.297 32.017 31.700 0.033 0.000 0.835 70 R N -0.515 120.083 120.500 0.164 0.000 2.237 70 R HA -0.027 4.277 4.340 -0.060 0.000 0.219 70 R C 1.147 177.690 176.300 0.405 0.000 1.080 70 R CA 0.719 56.932 56.100 0.189 0.000 0.995 70 R CB -0.477 29.835 30.300 0.019 0.000 0.875 70 R HN 0.582 nan 8.270 nan 0.000 0.462 71 H N -1.760 117.472 119.070 0.271 0.000 2.977 71 H HA 0.568 5.087 4.556 -0.061 0.000 0.350 71 H C -0.905 174.533 175.328 0.184 0.000 1.238 71 H CA -1.589 54.621 56.048 0.270 0.000 1.124 71 H CB 1.514 31.471 29.762 0.326 0.000 1.866 71 H HN -0.117 nan 8.280 nan 0.000 0.550 72 R N -0.455 120.072 120.500 0.044 0.000 2.846 72 R HA 0.323 4.627 4.340 -0.060 0.000 0.263 72 R C -1.323 174.976 176.300 -0.002 0.000 1.080 72 R CA -0.796 55.277 56.100 -0.044 0.000 0.961 72 R CB 0.660 30.888 30.300 -0.120 0.000 1.231 72 R HN 0.687 nan 8.270 nan 0.000 0.465 73 D N -0.001 120.454 120.400 0.092 0.000 2.737 73 D HA -0.111 4.493 4.640 -0.060 0.000 0.238 73 D C -0.605 175.797 176.300 0.169 0.000 1.157 73 D CA 0.677 54.834 54.000 0.262 0.000 0.694 73 D CB -1.106 39.936 40.800 0.403 0.000 1.021 73 D HN 0.300 nan 8.370 nan 0.000 0.420 74 V N 0.841 120.753 119.914 -0.003 0.000 2.470 74 V HA 0.196 4.280 4.120 -0.060 0.000 0.276 74 V C 0.894 176.989 176.094 0.001 0.000 1.040 74 V CA -0.317 61.957 62.300 -0.043 0.000 1.008 74 V CB 1.695 33.359 31.823 -0.265 0.000 0.990 74 V HN 0.062 nan 8.190 nan 0.000 0.477 75 V N 4.948 124.913 119.914 0.084 0.000 2.444 75 V HA 0.347 4.430 4.120 -0.060 0.000 0.294 75 V C 0.106 176.229 176.094 0.048 0.000 1.022 75 V CA -0.732 61.560 62.300 -0.013 0.000 0.850 75 V CB 1.719 33.518 31.823 -0.039 0.000 0.992 75 V HN 0.933 nan 8.190 nan 0.000 0.426 76 E N 3.704 123.901 120.200 -0.005 0.000 2.259 76 E HA 0.347 4.661 4.350 -0.060 0.000 0.281 76 E C 0.046 176.589 176.600 -0.096 0.000 1.037 76 E CA -0.297 56.073 56.400 -0.049 0.000 0.854 76 E CB 1.063 30.710 29.700 -0.087 0.000 1.051 76 E HN 0.680 nan 8.360 nan 0.000 0.409 77 L N 4.033 125.192 121.223 -0.108 0.000 2.467 77 L HA 0.342 4.646 4.340 -0.060 0.000 0.213 77 L C 0.859 177.676 176.870 -0.088 0.000 1.053 77 L CA 0.096 54.885 54.840 -0.084 0.000 0.847 77 L CB 0.295 42.329 42.059 -0.042 0.000 1.075 77 L HN 0.572 nan 8.230 nan 0.000 0.479 78 M N -0.156 119.370 119.600 -0.124 0.000 2.470 78 M HA 0.444 4.888 4.480 -0.060 0.000 0.285 78 M C -1.696 174.507 176.300 -0.162 0.000 1.213 78 M CA -0.494 54.738 55.300 -0.113 0.000 0.901 78 M CB 2.999 35.556 32.600 -0.071 0.000 1.718 78 M HN -0.081 nan 8.290 nan 0.000 0.469 79 R N 3.048 123.454 120.500 -0.158 0.000 2.772 79 R HA 0.401 4.705 4.340 -0.060 0.000 0.288 79 R C -2.263 173.912 176.300 -0.208 0.000 1.365 79 R CA -0.231 55.750 56.100 -0.199 0.000 1.023 79 R CB 1.128 31.298 30.300 -0.217 0.000 1.261 79 R HN 0.798 nan 8.270 nan 0.000 0.422 80 D N 1.912 122.183 120.400 -0.215 0.000 2.661 80 D HA 0.182 4.786 4.640 -0.060 0.000 0.228 80 D C -0.985 175.182 176.300 -0.220 0.000 1.210 80 D CA -0.383 53.487 54.000 -0.217 0.000 0.826 80 D CB 1.353 42.096 40.800 -0.094 0.000 1.542 80 D HN 0.202 nan 8.370 nan 0.000 0.447 81 Y N 0.593 120.873 120.300 -0.034 0.000 2.379 81 Y HA 0.322 4.857 4.550 -0.025 0.000 0.337 81 Y C 1.069 176.947 175.900 -0.038 0.000 1.238 81 Y CA 0.249 58.331 58.100 -0.030 0.000 1.405 81 Y CB 0.841 39.291 38.460 -0.018 0.000 1.310 81 Y HN 0.020 nan 8.280 nan 0.000 0.569 82 S N 0.078 115.865 115.700 0.144 0.000 2.549 82 S HA 0.699 5.133 4.470 -0.060 0.000 0.280 82 S C 0.214 174.831 174.600 0.029 0.000 1.109 82 S CA -0.116 58.095 58.200 0.017 0.000 0.905 82 S CB 1.274 64.433 63.200 -0.068 0.000 1.081 82 S HN 0.768 nan 8.310 nan 0.000 0.477 83 A N 2.334 125.170 122.820 0.027 0.000 2.095 83 A HA 0.470 4.754 4.320 -0.060 0.000 0.212 83 A C -0.028 177.684 177.584 0.214 0.000 1.162 83 A CA 0.715 52.831 52.037 0.133 0.000 0.753 83 A CB -0.250 18.880 19.000 0.217 0.000 0.840 83 A HN 1.262 nan 8.150 nan 0.000 0.468 84 Y N -3.547 116.767 120.300 0.022 0.000 2.641 84 Y HA 0.688 5.206 4.550 -0.053 0.000 0.333 84 Y C -0.744 175.147 175.900 -0.016 0.000 1.174 84 Y CA -1.790 56.316 58.100 0.011 0.000 1.057 84 Y CB 0.534 39.001 38.460 0.012 0.000 1.322 84 Y HN -0.073 nan 8.280 nan 0.000 0.457 85 R N 1.608 122.139 120.500 0.051 0.000 2.340 85 R HA 0.328 4.631 4.340 -0.060 0.000 0.300 85 R C 0.317 176.497 176.300 -0.201 0.000 1.069 85 R CA -0.601 55.429 56.100 -0.117 0.000 0.984 85 R CB 0.850 31.081 30.300 -0.116 0.000 1.003 85 R HN 0.742 nan 8.270 nan 0.000 0.459 86 R N 1.585 121.873 120.500 -0.353 0.000 2.153 86 R HA 0.084 4.388 4.340 -0.060 0.000 0.218 86 R C -0.215 175.558 176.300 -0.879 0.000 1.072 86 R CA 0.987 56.722 56.100 -0.610 0.000 0.990 86 R CB 0.230 30.086 30.300 -0.740 0.000 0.889 86 R HN 0.356 nan 8.270 nan 0.000 0.452 87 F N 0.386 120.065 119.950 -0.451 0.000 2.469 87 F HA 0.383 4.871 4.527 -0.065 0.000 0.332 87 F C 0.366 175.850 175.800 -0.527 0.000 1.103 87 F CA -0.814 56.970 58.000 -0.360 0.000 0.979 87 F CB 1.307 40.221 39.000 -0.144 0.000 1.137 87 F HN -0.035 nan 8.300 nan 0.000 0.463 88 H N 1.127 120.310 119.070 0.189 0.000 2.690 88 H HA 0.756 5.277 4.556 -0.058 0.000 0.368 88 H C 0.342 175.711 175.328 0.069 0.000 1.150 88 H CA -0.607 55.502 56.048 0.102 0.000 1.174 88 H CB 1.787 31.593 29.762 0.073 0.000 1.684 88 H HN 0.822 nan 8.280 nan 0.000 0.538 89 G N 0.349 109.235 108.800 0.144 0.000 2.306 89 G HA2 0.098 4.022 3.960 -0.060 0.000 0.262 89 G HA3 0.098 4.022 3.960 -0.060 0.000 0.262 89 G C -1.300 173.607 174.900 0.011 0.000 1.263 89 G CA -0.328 44.795 45.100 0.039 0.000 1.088 89 G HN 0.776 nan 8.290 nan 0.000 0.489 90 T N -0.103 114.433 114.554 -0.031 0.000 3.964 90 T HA 0.572 4.885 4.350 -0.060 0.000 0.321 90 T C 0.217 174.876 174.700 -0.069 0.000 0.736 90 T CA 0.199 62.271 62.100 -0.047 0.000 0.946 90 T CB -0.086 68.764 68.868 -0.029 0.000 1.276 90 T HN 1.994 nan 8.240 nan 0.000 0.454 91 G N 1.870 110.611 108.800 -0.099 0.000 2.562 91 G HA2 0.589 4.513 3.960 -0.060 0.000 0.275 91 G HA3 0.589 4.513 3.960 -0.060 0.000 0.275 91 G C 0.335 175.176 174.900 -0.098 0.000 1.196 91 G CA -0.812 44.219 45.100 -0.115 0.000 0.908 91 G HN 0.683 nan 8.290 nan 0.000 0.524 92 M N 0.775 120.315 119.600 -0.099 0.000 2.284 92 M HA 0.159 4.603 4.480 -0.060 0.000 0.351 92 M C 0.730 176.968 176.300 -0.102 0.000 1.443 92 M CA 0.145 55.382 55.300 -0.105 0.000 1.031 92 M CB -0.182 32.362 32.600 -0.093 0.000 1.893 92 M HN 0.457 nan 8.290 nan 0.000 0.456 93 R N 4.713 125.144 120.500 -0.116 0.000 2.531 93 R HA 0.675 4.979 4.340 -0.060 0.000 0.273 93 R C -0.650 175.627 176.300 -0.038 0.000 1.070 93 R CA -0.498 55.559 56.100 -0.071 0.000 1.112 93 R CB 0.932 31.200 30.300 -0.054 0.000 1.049 93 R HN 0.872 nan 8.270 nan 0.000 0.508 94 I N 2.251 122.841 120.570 0.033 0.000 2.619 94 I HA 0.300 4.434 4.170 -0.060 0.000 0.292 94 I C -1.759 174.451 176.117 0.155 0.000 1.100 94 I CA -0.994 60.360 61.300 0.090 0.000 1.043 94 I CB 1.614 39.677 38.000 0.105 0.000 1.239 94 I HN 0.361 nan 8.210 nan 0.000 0.420 95 L N 6.686 128.017 121.223 0.179 0.000 2.333 95 L HA 0.450 4.754 4.340 -0.060 0.000 0.280 95 L C -0.587 176.481 176.870 0.329 0.000 1.004 95 L CA -0.325 54.656 54.840 0.235 0.000 0.820 95 L CB 1.404 43.473 42.059 0.017 0.000 1.247 95 L HN 0.437 nan 8.230 nan 0.000 0.416 96 D N 3.315 123.972 120.400 0.427 0.000 2.411 96 D HA 0.122 4.726 4.640 -0.060 0.000 0.225 96 D C 0.832 177.388 176.300 0.426 0.000 1.156 96 D CA -0.276 53.960 54.000 0.394 0.000 0.874 96 D CB 1.015 42.007 40.800 0.320 0.000 1.034 96 D HN 0.280 nan 8.370 nan 0.000 0.502 97 L N 3.833 125.237 121.223 0.302 0.000 2.362 97 L HA -0.023 4.281 4.340 -0.060 0.000 0.219 97 L C 2.096 179.089 176.870 0.205 0.000 1.134 97 L CA 0.856 55.862 54.840 0.277 0.000 0.807 97 L CB -0.583 41.529 42.059 0.089 0.000 0.927 97 L HN 0.427 nan 8.230 nan 0.000 0.447 98 R N -0.236 120.327 120.500 0.105 0.000 2.193 98 R HA -0.101 4.203 4.340 -0.060 0.000 0.229 98 R C 1.797 178.117 176.300 0.033 0.000 1.110 98 R CA 0.751 56.874 56.100 0.038 0.000 0.988 98 R CB -0.112 30.191 30.300 0.006 0.000 0.871 98 R HN 0.342 nan 8.270 nan 0.000 0.458 99 L N -0.441 120.801 121.223 0.032 0.000 2.592 99 L HA 0.194 4.498 4.340 -0.060 0.000 0.227 99 L C -0.201 176.440 176.870 -0.382 0.000 1.127 99 L CA -0.117 54.612 54.840 -0.186 0.000 0.884 99 L CB 0.176 42.057 42.059 -0.297 0.000 1.065 99 L HN -0.045 nan 8.230 nan 0.000 0.457 100 F N -0.392 119.571 119.950 0.021 0.000 2.492 100 F HA 0.440 4.932 4.527 -0.058 0.000 0.327 100 F C 0.316 176.117 175.800 0.002 0.000 1.079 100 F CA -0.949 57.063 58.000 0.020 0.000 0.967 100 F CB 1.546 40.564 39.000 0.030 0.000 1.169 100 F HN -0.266 nan 8.300 nan 0.000 0.472 101 E N 1.387 121.693 120.200 0.177 0.000 2.114 101 E HA 0.490 4.804 4.350 -0.060 0.000 0.266 101 E C 0.214 176.863 176.600 0.082 0.000 0.896 101 E CA -0.093 56.360 56.400 0.089 0.000 0.750 101 E CB 0.916 30.644 29.700 0.047 0.000 1.121 101 E HN 0.683 nan 8.360 nan 0.000 0.413 102 T N 2.962 117.545 114.554 0.049 0.000 13.704 102 T HA -0.310 4.004 4.350 -0.060 0.000 0.419 102 T C 0.628 175.345 174.700 0.028 0.000 1.441 102 T CA 1.888 64.004 62.100 0.026 0.000 2.347 102 T CB -1.305 67.576 68.868 0.021 0.000 2.784 102 T HN 0.792 nan 8.240 nan 0.000 0.477 103 D N 1.897 122.323 120.400 0.043 0.000 2.479 103 D HA 0.323 4.927 4.640 -0.060 0.000 0.218 103 D C 1.748 178.087 176.300 0.064 0.000 1.177 103 D CA 0.872 54.895 54.000 0.037 0.000 0.830 103 D CB -0.376 40.444 40.800 0.034 0.000 1.014 103 D HN 0.711 nan 8.370 nan 0.000 0.503 104 G N 1.325 110.199 108.800 0.123 0.000 2.422 104 G HA2 -0.172 3.752 3.960 -0.060 0.000 0.218 104 G HA3 -0.172 3.752 3.960 -0.060 0.000 0.218 104 G C 1.654 176.625 174.900 0.119 0.000 1.146 104 G CA 1.124 46.354 45.100 0.216 0.000 0.769 104 G HN 0.415 nan 8.290 nan 0.000 0.547 105 A N 0.620 123.382 122.820 -0.096 0.000 1.873 105 A HA 0.121 4.405 4.320 -0.060 0.000 0.215 105 A C 2.424 179.878 177.584 -0.217 0.000 1.186 105 A CA 1.179 52.907 52.037 -0.515 0.000 0.616 105 A CB -0.434 18.302 19.000 -0.440 0.000 0.823 105 A HN 0.338 nan 8.150 nan 0.000 0.442 106 L N -0.914 120.263 121.223 -0.078 0.000 2.083 106 L HA -0.210 4.094 4.340 -0.060 0.000 0.209 106 L C 2.652 179.580 176.870 0.097 0.000 1.083 106 L CA 1.782 56.641 54.840 0.031 0.000 0.752 106 L CB -0.494 41.596 42.059 0.052 0.000 0.899 106 L HN 0.577 nan 8.230 nan 0.000 0.433 107 E N 0.306 120.543 120.200 0.061 0.000 2.058 107 E HA -0.313 4.001 4.350 -0.060 0.000 0.194 107 E C 2.087 178.715 176.600 0.047 0.000 0.997 107 E CA 1.710 58.147 56.400 0.062 0.000 0.801 107 E CB 0.054 29.793 29.700 0.066 0.000 0.746 107 E HN 0.432 nan 8.360 nan 0.000 0.450 108 E N 0.175 120.402 120.200 0.044 0.000 2.110 108 E HA -0.186 4.128 4.350 -0.060 0.000 0.193 108 E C 2.089 178.762 176.600 0.121 0.000 0.988 108 E CA 1.069 57.511 56.400 0.070 0.000 0.804 108 E CB -0.082 29.675 29.700 0.096 0.000 0.745 108 E HN 0.327 nan 8.360 nan 0.000 0.458 109 I N 0.715 121.372 120.570 0.145 0.000 2.226 109 I HA -0.282 3.852 4.170 -0.060 0.000 0.245 109 I C 2.187 178.499 176.117 0.325 0.000 1.100 109 I CA 0.958 62.445 61.300 0.311 0.000 1.374 109 I CB -0.116 38.087 38.000 0.340 0.000 1.057 109 I HN 0.215 nan 8.210 nan 0.000 0.413 110 L N -0.013 121.351 121.223 0.235 0.000 2.465 110 L HA -0.096 4.208 4.340 -0.060 0.000 0.224 110 L C 2.579 179.450 176.870 0.001 0.000 1.145 110 L CA 0.594 55.536 54.840 0.170 0.000 0.834 110 L CB -0.473 41.664 42.059 0.129 0.000 0.944 110 L HN 0.164 nan 8.230 nan 0.000 0.451 111 R N -0.107 120.305 120.500 -0.147 0.000 2.080 111 R HA -0.158 4.146 4.340 -0.060 0.000 0.236 111 R C 1.784 177.767 176.300 -0.530 0.000 1.137 111 R CA 1.811 57.609 56.100 -0.502 0.000 0.943 111 R CB -0.226 29.463 30.300 -1.018 0.000 0.846 111 R HN 0.275 nan 8.270 nan 0.000 0.431 112 F N -0.244 119.777 119.950 0.118 0.000 2.717 112 F HA 0.163 4.653 4.527 -0.062 0.000 0.297 112 F C 1.127 176.988 175.800 0.103 0.000 1.113 112 F CA -0.507 57.562 58.000 0.115 0.000 1.319 112 F CB -0.020 39.072 39.000 0.154 0.000 1.097 112 F HN -0.140 nan 8.300 nan 0.000 0.595 113 S N 0.323 116.108 115.700 0.142 0.000 2.617 113 S HA 0.519 4.953 4.470 -0.060 0.000 0.269 113 S C 0.107 174.553 174.600 -0.257 0.000 1.292 113 S CA -0.337 57.733 58.200 -0.217 0.000 1.010 113 S CB 1.103 63.935 63.200 -0.614 0.000 0.944 113 S HN 0.207 nan 8.310 nan 0.000 0.536 114 T N -0.895 113.398 114.554 -0.436 0.000 2.847 114 T HA 0.600 4.914 4.350 -0.060 0.000 0.291 114 T C -0.859 173.577 174.700 -0.440 0.000 0.998 114 T CA -0.687 61.262 62.100 -0.251 0.000 0.967 114 T CB 0.106 68.989 68.868 0.025 0.000 0.954 114 T HN 0.457 nan 8.240 nan 0.000 0.441 115 F N 2.691 122.647 119.950 0.010 0.000 2.923 115 F HA 0.596 5.083 4.527 -0.065 0.000 0.314 115 F C 1.642 177.481 175.800 0.065 0.000 1.196 115 F CA -0.013 58.027 58.000 0.066 0.000 1.320 115 F CB 0.040 38.991 39.000 -0.081 0.000 0.953 115 F HN 1.291 nan 8.300 nan 0.000 0.505 116 G N 0.491 109.319 108.800 0.045 0.000 2.642 116 G HA2 -0.233 3.691 3.960 -0.060 0.000 0.231 116 G HA3 -0.233 3.691 3.960 -0.060 0.000 0.231 116 G C 0.693 175.553 174.900 -0.068 0.000 1.338 116 G CA -0.264 44.755 45.100 -0.135 0.000 0.883 116 G HN 0.628 nan 8.290 nan 0.000 0.570 117 V N -2.180 117.690 119.914 -0.073 0.000 3.235 117 V HA 0.426 4.510 4.120 -0.060 0.000 0.259 117 V C 1.584 177.661 176.094 -0.029 0.000 1.133 117 V CA 2.182 64.451 62.300 -0.053 0.000 1.128 117 V CB -0.591 31.197 31.823 -0.057 0.000 0.757 117 V HN 1.971 nan 8.190 nan 0.000 0.469 118 T N -1.308 113.238 114.554 -0.012 0.000 2.927 118 T HA 0.393 4.707 4.350 -0.060 0.000 0.281 118 T C -0.027 174.660 174.700 -0.022 0.000 0.998 118 T CA -0.573 61.520 62.100 -0.011 0.000 1.019 118 T CB 1.238 70.107 68.868 0.002 0.000 1.061 118 T HN 0.376 nan 8.240 nan 0.000 0.518 119 E N 2.077 122.252 120.200 -0.042 0.000 2.534 119 E HA 0.033 4.347 4.350 -0.060 0.000 0.264 119 E C -1.487 175.020 176.600 -0.154 0.000 0.981 119 E CA -1.258 55.089 56.400 -0.088 0.000 0.948 119 E CB 0.521 30.178 29.700 -0.073 0.000 0.934 119 E HN 0.478 nan 8.360 nan 0.000 0.459 120 P HA -0.168 nan 4.420 nan 0.000 0.217 120 P C 1.392 178.325 177.300 -0.612 0.000 1.148 120 P CA 0.664 63.339 63.100 -0.707 0.000 0.828 120 P CB 0.183 31.035 31.700 -1.414 0.000 0.783 121 V N -0.222 119.509 119.914 -0.305 0.000 3.078 121 V HA -0.131 3.953 4.120 -0.060 0.000 0.265 121 V C 1.340 177.444 176.094 0.017 0.000 1.122 121 V CA 1.595 63.905 62.300 0.017 0.000 1.141 121 V CB -1.151 30.706 31.823 0.057 0.000 0.735 121 V HN 0.105 nan 8.190 nan 0.000 0.498 122 N N 0.433 119.119 118.700 -0.023 0.000 2.461 122 N HA 0.019 4.723 4.740 -0.060 0.000 0.188 122 N C 0.368 175.906 175.510 0.045 0.000 1.134 122 N CA 0.369 53.429 53.050 0.017 0.000 0.878 122 N CB -0.062 38.435 38.487 0.016 0.000 0.972 122 N HN 0.522 nan 8.380 nan 0.000 0.456 123 D N 0.387 120.811 120.400 0.039 0.000 2.280 123 D HA 0.112 4.716 4.640 -0.060 0.000 0.236 123 D C 1.043 177.404 176.300 0.101 0.000 1.082 123 D CA -0.357 53.700 54.000 0.097 0.000 0.834 123 D CB 1.780 42.675 40.800 0.159 0.000 1.100 123 D HN -0.042 nan 8.370 nan 0.000 0.486 124 R N 3.997 124.555 120.500 0.097 0.000 2.091 124 R HA -0.176 4.128 4.340 -0.060 0.000 0.238 124 R C 2.165 178.530 176.300 0.108 0.000 1.136 124 R CA 1.427 57.578 56.100 0.085 0.000 0.959 124 R CB -0.081 30.258 30.300 0.064 0.000 0.856 124 R HN 0.555 nan 8.270 nan 0.000 0.437 125 M N -0.306 119.385 119.600 0.152 0.000 2.080 125 M HA -0.211 4.233 4.480 -0.060 0.000 0.260 125 M C 1.856 178.280 176.300 0.207 0.000 1.068 125 M CA 1.846 57.276 55.300 0.217 0.000 1.109 125 M CB -0.241 32.543 32.600 0.307 0.000 1.342 125 M HN 0.288 nan 8.290 nan 0.000 0.405 126 F N 0.888 120.793 119.950 -0.074 0.000 2.186 126 F HA -0.126 4.363 4.527 -0.064 0.000 0.299 126 F C 2.251 177.958 175.800 -0.155 0.000 1.090 126 F CA 1.553 59.377 58.000 -0.293 0.000 1.307 126 F CB -0.256 38.238 39.000 -0.843 0.000 1.019 126 F HN 0.084 nan 8.300 nan 0.000 0.489 127 R N 0.140 120.620 120.500 -0.033 0.000 2.081 127 R HA -0.139 4.165 4.340 -0.060 0.000 0.235 127 R C 2.265 178.503 176.300 -0.103 0.000 1.131 127 R CA 1.763 57.817 56.100 -0.078 0.000 0.960 127 R CB -0.733 29.580 30.300 0.021 0.000 0.856 127 R HN 0.364 nan 8.270 nan 0.000 0.436 128 L N 0.645 121.862 121.223 -0.010 0.000 2.046 128 L HA -0.197 4.107 4.340 -0.060 0.000 0.208 128 L C 2.448 179.230 176.870 -0.148 0.000 1.077 128 L CA 1.167 56.042 54.840 0.059 0.000 0.747 128 L CB -0.477 41.737 42.059 0.258 0.000 0.896 128 L HN 0.179 nan 8.230 nan 0.000 0.432 129 L N -0.749 120.351 121.223 -0.206 0.000 2.013 129 L HA -0.256 4.047 4.340 -0.060 0.000 0.212 129 L C 2.716 179.312 176.870 -0.457 0.000 1.073 129 L CA 1.552 56.125 54.840 -0.445 0.000 0.753 129 L CB -0.504 41.426 42.059 -0.215 0.000 0.890 129 L HN 0.215 nan 8.230 nan 0.000 0.432 130 S N -0.387 115.013 115.700 -0.499 0.000 2.402 130 S HA -0.130 4.304 4.470 -0.060 0.000 0.229 130 S C 2.132 176.579 174.600 -0.255 0.000 1.021 130 S CA 1.026 58.971 58.200 -0.425 0.000 0.974 130 S CB -0.317 62.582 63.200 -0.501 0.000 0.800 130 S HN 0.503 nan 8.310 nan 0.000 0.484 131 A N 0.969 123.672 122.820 -0.195 0.000 1.930 131 A HA -0.002 4.282 4.320 -0.060 0.000 0.217 131 A C 1.864 179.388 177.584 -0.099 0.000 1.175 131 A CA 1.101 53.076 52.037 -0.102 0.000 0.627 131 A CB -0.776 18.212 19.000 -0.020 0.000 0.815 131 A HN 0.472 nan 8.150 nan 0.000 0.443 132 F N 0.621 120.371 119.950 -0.332 0.000 2.134 132 F HA -0.122 4.370 4.527 -0.058 0.000 0.299 132 F C 1.919 177.565 175.800 -0.256 0.000 1.097 132 F CA 1.597 59.395 58.000 -0.337 0.000 1.264 132 F CB -0.214 38.340 39.000 -0.744 0.000 1.001 132 F HN 0.172 nan 8.300 nan 0.000 0.479 133 I N -0.106 120.315 120.570 -0.248 0.000 2.252 133 I HA -0.272 3.862 4.170 -0.060 0.000 0.245 133 I C 2.604 178.574 176.117 -0.245 0.000 1.102 133 I CA 1.213 62.364 61.300 -0.249 0.000 1.385 133 I CB -0.801 37.090 38.000 -0.181 0.000 1.064 133 I HN 0.210 nan 8.210 nan 0.000 0.414 134 A N -0.854 121.844 122.820 -0.204 0.000 1.897 134 A HA -0.149 4.135 4.320 -0.060 0.000 0.215 134 A C 1.252 178.736 177.584 -0.167 0.000 1.181 134 A CA 1.651 53.594 52.037 -0.157 0.000 0.620 134 A CB 0.008 18.935 19.000 -0.121 0.000 0.821 134 A HN 0.383 nan 8.150 nan 0.000 0.443 135 D N -2.445 117.841 120.400 -0.190 0.000 3.407 135 D HA 0.236 4.840 4.640 -0.060 0.000 0.291 135 D C 0.999 177.184 176.300 -0.192 0.000 1.309 135 D CA 0.530 54.425 54.000 -0.174 0.000 0.747 135 D CB -0.204 40.529 40.800 -0.112 0.000 1.343 135 D HN 0.122 nan 8.370 nan 0.000 0.631 136 G N -0.241 108.331 108.800 -0.380 0.000 2.471 136 G HA2 -0.102 3.822 3.960 -0.060 0.000 0.219 136 G HA3 -0.102 3.822 3.960 -0.060 0.000 0.219 136 G C 1.363 176.170 174.900 -0.155 0.000 1.125 136 G CA 0.679 45.519 45.100 -0.432 0.000 0.775 136 G HN 0.385 nan 8.290 nan 0.000 0.548 137 G N -0.171 108.520 108.800 -0.182 0.000 2.956 137 G HA2 0.001 3.925 3.960 -0.060 0.000 0.207 137 G HA3 0.001 3.925 3.960 -0.060 0.000 0.207 137 G C 1.472 176.330 174.900 -0.070 0.000 1.162 137 G CA 0.333 45.377 45.100 -0.092 0.000 0.796 137 G HN 0.449 nan 8.290 nan 0.000 0.527 138 R N -0.710 119.741 120.500 -0.081 0.000 2.066 138 R HA -0.029 4.274 4.340 -0.060 0.000 0.232 138 R C 0.629 176.747 176.300 -0.303 0.000 1.131 138 R CA 0.940 56.913 56.100 -0.210 0.000 0.955 138 R CB -0.105 30.044 30.300 -0.252 0.000 0.851 138 R HN 0.423 nan 8.270 nan 0.000 0.432 139 Y N -0.934 119.432 120.300 0.110 0.000 2.756 139 Y HA 0.222 4.740 4.550 -0.052 0.000 0.300 139 Y C -0.167 175.845 175.900 0.187 0.000 1.113 139 Y CA -0.862 57.343 58.100 0.174 0.000 1.291 139 Y CB 0.299 38.907 38.460 0.247 0.000 1.175 139 Y HN 0.076 nan 8.280 nan 0.000 0.534 140 C N 2.156 121.563 119.300 0.179 0.000 2.627 140 C HA 0.297 4.721 4.460 -0.060 0.000 0.404 140 C C 0.591 175.576 174.990 -0.007 0.000 1.340 140 C CA -1.077 58.011 59.018 0.117 0.000 1.758 140 C CB -1.390 26.383 27.740 0.055 0.000 2.501 140 C HN 0.413 nan 8.230 nan 0.000 0.588 141 L N 10.308 131.465 121.223 -0.111 0.000 2.477 141 L HA 0.345 4.649 4.340 -0.060 0.000 0.272 141 L C -1.886 174.864 176.870 -0.200 0.000 1.157 141 L CA -0.741 53.885 54.840 -0.357 0.000 0.889 141 L CB 0.219 41.860 42.059 -0.697 0.000 1.158 141 L HN 0.547 nan 8.230 nan 0.000 0.473 142 P HA 0.046 nan 4.420 nan 0.000 0.270 142 P C 0.235 177.490 177.300 -0.076 0.000 1.227 142 P CA -0.203 62.837 63.100 -0.100 0.000 0.788 142 P CB 0.538 32.185 31.700 -0.088 0.000 0.926 143 E N 1.532 121.710 120.200 -0.036 0.000 2.072 143 E HA -0.112 4.202 4.350 -0.060 0.000 0.191 143 E C -0.725 175.883 176.600 0.014 0.000 0.985 143 E CA 1.884 58.277 56.400 -0.012 0.000 0.801 143 E CB -2.105 27.592 29.700 -0.005 0.000 0.750 143 E HN 0.476 nan 8.360 nan 0.000 0.452 144 P HA -0.065 nan 4.420 nan 0.000 0.225 144 P C 0.940 178.390 177.300 0.251 0.000 1.148 144 P CA 0.908 64.070 63.100 0.103 0.000 0.779 144 P CB -0.016 31.745 31.700 0.102 0.000 0.780 145 L N -1.439 119.846 121.223 0.103 0.000 2.741 145 L HA 0.142 4.446 4.340 -0.060 0.000 0.237 145 L C 0.622 177.503 176.870 0.017 0.000 1.178 145 L CA -0.247 54.612 54.840 0.031 0.000 0.973 145 L CB -0.276 41.652 42.059 -0.218 0.000 1.255 145 L HN -0.080 nan 8.230 nan 0.000 0.498 146 Q N 0.910 120.769 119.800 0.098 0.000 2.297 146 Q HA 0.094 4.398 4.340 -0.060 0.000 0.267 146 Q C -1.462 174.681 176.000 0.239 0.000 1.006 146 Q CA -1.437 54.418 55.803 0.088 0.000 0.896 146 Q CB 1.235 30.012 28.738 0.066 0.000 1.186 146 Q HN -0.012 nan 8.270 nan 0.000 0.392 147 P HA -0.207 nan 4.420 nan 0.000 0.216 147 P C 1.260 178.732 177.300 0.286 0.000 1.153 147 P CA 1.738 65.007 63.100 0.281 0.000 0.858 147 P CB 0.168 31.983 31.700 0.192 0.000 0.789 148 S N -0.544 115.267 115.700 0.185 0.000 2.442 148 S HA -0.128 4.305 4.470 -0.060 0.000 0.236 148 S C 1.774 176.427 174.600 0.089 0.000 1.007 148 S CA 0.754 59.032 58.200 0.130 0.000 0.965 148 S CB -0.937 62.324 63.200 0.102 0.000 0.773 148 S HN 0.170 nan 8.310 nan 0.000 0.504 149 R N -0.481 120.057 120.500 0.063 0.000 2.323 149 R HA 0.146 4.450 4.340 -0.060 0.000 0.198 149 R C -0.563 175.527 176.300 -0.349 0.000 0.988 149 R CA 0.327 56.330 56.100 -0.162 0.000 1.041 149 R CB 0.005 30.140 30.300 -0.275 0.000 0.926 149 R HN 0.494 nan 8.270 nan 0.000 0.476 150 W N 0.914 122.276 121.300 0.103 0.000 2.799 150 W HA 0.498 5.122 4.660 -0.060 0.000 0.349 150 W C 0.029 176.592 176.519 0.074 0.000 1.100 150 W CA -1.020 56.398 57.345 0.121 0.000 1.174 150 W CB 1.078 30.676 29.460 0.230 0.000 1.427 150 W HN -0.199 nan 8.180 nan 0.000 0.547 151 M N 1.217 121.006 119.600 0.315 0.000 2.578 151 M HA 0.592 5.036 4.480 -0.060 0.000 0.276 151 M C -1.458 174.920 176.300 0.130 0.000 1.245 151 M CA -0.904 54.497 55.300 0.168 0.000 0.871 151 M CB 2.116 34.777 32.600 0.100 0.000 1.722 151 M HN 0.155 nan 8.290 nan 0.000 0.473 152 M N 2.687 122.315 119.600 0.046 0.000 2.249 152 M HA 0.472 4.916 4.480 -0.060 0.000 0.351 152 M C -0.245 176.069 176.300 0.024 0.000 1.180 152 M CA -0.203 55.095 55.300 -0.003 0.000 1.127 152 M CB 1.285 33.834 32.600 -0.085 0.000 1.546 152 M HN 0.817 nan 8.290 nan 0.000 0.461 161 P HA 0.599 nan 4.420 nan 0.000 0.278 161 P C -0.820 176.480 177.300 0.000 0.000 1.238 161 P CA 0.151 63.253 63.100 0.003 0.000 0.794 161 P CB 0.792 32.499 31.700 0.012 0.000 0.955 162 Q N 0.720 120.505 119.800 -0.024 0.000 2.318 162 Q HA 0.262 4.566 4.340 -0.060 0.000 0.222 162 Q C 0.207 176.188 176.000 -0.031 0.000 1.003 162 Q CA -0.080 55.676 55.803 -0.079 0.000 0.936 162 Q CB 0.233 28.888 28.738 -0.139 0.000 1.204 162 Q HN 0.625 nan 8.270 nan 0.000 0.524 163 H N -1.590 117.478 119.070 -0.002 0.000 2.488 163 H HA 0.594 5.114 4.556 -0.060 0.000 0.347 163 H C -0.908 174.416 175.328 -0.007 0.000 1.174 163 H CA -0.825 55.218 56.048 -0.008 0.000 1.307 163 H CB 0.554 30.306 29.762 -0.016 0.000 1.517 163 H HN 0.410 nan 8.280 nan 0.000 0.554 164 L N 3.234 124.539 121.223 0.136 0.000 2.502 164 L HA 0.267 4.571 4.340 -0.060 0.000 0.247 164 L C -1.979 174.939 176.870 0.080 0.000 1.180 164 L CA -1.646 53.236 54.840 0.070 0.000 0.956 164 L CB 1.580 43.661 42.059 0.037 0.000 1.282 164 L HN 0.602 nan 8.230 nan 0.000 0.470 165 P HA -0.100 nan 4.420 nan 0.000 0.218 165 P C 1.631 178.942 177.300 0.018 0.000 1.149 165 P CA 0.835 63.979 63.100 0.073 0.000 0.817 165 P CB 0.336 32.102 31.700 0.110 0.000 0.785 166 G N -0.883 107.931 108.800 0.024 0.000 2.509 166 G HA2 -0.153 3.771 3.960 -0.060 0.000 0.218 166 G HA3 -0.153 3.771 3.960 -0.060 0.000 0.218 166 G C 0.727 175.622 174.900 -0.007 0.000 1.124 166 G CA 0.184 45.291 45.100 0.013 0.000 0.776 166 G HN 0.327 nan 8.290 nan 0.000 0.547 167 Q N 0.058 119.830 119.800 -0.046 0.000 2.306 167 Q HA 0.172 4.476 4.340 -0.060 0.000 0.241 167 Q C -1.363 174.527 176.000 -0.183 0.000 0.948 167 Q CA -1.768 53.943 55.803 -0.152 0.000 0.886 167 Q CB 1.475 30.044 28.738 -0.281 0.000 1.227 167 Q HN 0.061 nan 8.270 nan 0.000 0.457 168 P HA -0.070 nan 4.420 nan 0.000 0.223 168 P C 0.091 177.333 177.300 -0.096 0.000 1.151 168 P CA 0.732 63.778 63.100 -0.090 0.000 0.787 168 P CB 0.182 31.909 31.700 0.044 0.000 0.788 169 C N -1.944 117.168 119.300 -0.313 0.000 3.321 169 C HA 0.764 5.188 4.460 -0.060 0.000 0.329 169 C C -1.157 173.619 174.990 -0.356 0.000 1.394 169 C CA -0.922 57.934 59.018 -0.270 0.000 1.291 169 C CB 1.857 29.474 27.740 -0.204 0.000 1.606 169 C HN 0.351 nan 8.230 nan 0.000 0.463 170 Q N 0.387 119.992 119.800 -0.326 0.000 2.615 170 Q HA 0.844 5.148 4.340 -0.060 0.000 0.298 170 Q C -1.937 173.843 176.000 -0.366 0.000 1.023 170 Q CA -0.547 55.153 55.803 -0.173 0.000 0.768 170 Q CB 2.083 30.784 28.738 -0.062 0.000 1.500 170 Q HN 0.689 nan 8.270 nan 0.000 0.441 171 F N -0.006 119.954 119.950 0.017 0.000 2.551 171 F HA 0.753 5.244 4.527 -0.061 0.000 0.316 171 F C -0.443 175.383 175.800 0.043 0.000 1.089 171 F CA -0.741 57.280 58.000 0.036 0.000 0.915 171 F CB 2.467 41.492 39.000 0.043 0.000 1.186 171 F HN 0.778 nan 8.300 nan 0.000 0.456 172 A N 3.010 125.958 122.820 0.214 0.000 2.312 172 A HA 0.821 5.105 4.320 -0.060 0.000 0.326 172 A C -1.490 176.216 177.584 0.204 0.000 1.172 172 A CA -0.527 51.609 52.037 0.165 0.000 0.821 172 A CB 0.781 19.852 19.000 0.119 0.000 1.166 172 A HN 0.590 nan 8.150 nan 0.000 0.493 173 L N 1.472 122.796 121.223 0.168 0.000 2.307 173 L HA 0.513 4.817 4.340 -0.060 0.000 0.284 173 L C 0.221 177.235 176.870 0.240 0.000 1.023 173 L CA 0.217 55.177 54.840 0.199 0.000 0.810 173 L CB 1.600 43.726 42.059 0.112 0.000 1.231 173 L HN 0.851 nan 8.230 nan 0.000 0.423 174 Q N 1.971 121.934 119.800 0.272 0.000 2.353 174 Q HA 0.802 5.106 4.340 -0.060 0.000 0.268 174 Q C -0.904 175.214 176.000 0.197 0.000 1.045 174 Q CA -0.835 55.107 55.803 0.232 0.000 0.811 174 Q CB 2.114 30.968 28.738 0.193 0.000 1.305 174 Q HN 0.786 nan 8.270 nan 0.000 0.447 175 A N 4.163 127.029 122.820 0.077 0.000 2.388 175 A HA 0.460 4.744 4.320 -0.060 0.000 0.257 175 A C -0.498 176.985 177.584 -0.169 0.000 1.095 175 A CA -0.273 51.608 52.037 -0.260 0.000 0.791 175 A CB 0.231 19.049 19.000 -0.304 0.000 1.029 175 A HN 0.776 nan 8.150 nan 0.000 0.489 176 I N 2.386 122.806 120.570 -0.250 0.000 2.354 176 I HA 0.448 4.582 4.170 -0.060 0.000 0.292 176 I C -0.116 175.911 176.117 -0.150 0.000 0.989 176 I CA -0.560 60.663 61.300 -0.129 0.000 1.188 176 I CB 1.770 39.722 38.000 -0.079 0.000 1.342 176 I HN 0.549 nan 8.210 nan 0.000 0.457 177 V N 2.115 121.968 119.914 -0.102 0.000 2.914 177 V HA 0.583 4.667 4.120 -0.060 0.000 0.314 177 V C -0.555 175.568 176.094 0.049 0.000 1.084 177 V CA -0.685 61.589 62.300 -0.045 0.000 0.963 177 V CB 1.929 33.657 31.823 -0.159 0.000 1.025 177 V HN 0.816 nan 8.190 nan 0.000 0.432 178 E N 3.324 123.601 120.200 0.128 0.000 2.173 178 E HA 0.433 4.747 4.350 -0.060 0.000 0.249 178 E C -2.138 174.539 176.600 0.128 0.000 0.923 178 E CA -2.018 54.468 56.400 0.142 0.000 0.754 178 E CB 1.931 31.679 29.700 0.080 0.000 1.177 178 E HN 0.616 nan 8.360 nan 0.000 0.430 179 P HA -0.177 nan 4.420 nan 0.000 0.218 179 P C 0.951 178.282 177.300 0.051 0.000 1.148 179 P CA 1.199 64.371 63.100 0.118 0.000 0.822 179 P CB 0.256 31.942 31.700 -0.022 0.000 0.784 180 A N -0.320 122.582 122.820 0.135 0.000 2.019 180 A HA -0.175 4.109 4.320 -0.060 0.000 0.219 180 A C 1.947 179.534 177.584 0.005 0.000 1.164 180 A CA 1.558 53.657 52.037 0.102 0.000 0.644 180 A CB -0.717 18.356 19.000 0.121 0.000 0.805 180 A HN 0.170 nan 8.150 nan 0.000 0.449 181 K N -1.356 119.010 120.400 -0.057 0.000 2.374 181 K HA 0.148 4.432 4.320 -0.060 0.000 0.202 181 K C -0.506 175.928 176.600 -0.277 0.000 1.040 181 K CA -0.095 56.124 56.287 -0.113 0.000 1.085 181 K CB 0.489 32.956 32.500 -0.055 0.000 0.873 181 K HN 0.389 nan 8.250 nan 0.000 0.539 182 K N 1.436 121.518 120.400 -0.529 0.000 3.278 182 K HA -0.220 4.064 4.320 -0.060 0.000 0.270 182 K C -0.347 175.800 176.600 -0.755 0.000 0.955 182 K CA 0.545 56.067 56.287 -1.276 0.000 0.723 182 K CB -0.993 30.779 32.500 -1.214 0.000 1.382 182 K HN 0.194 nan 8.250 nan 0.000 0.461 183 R N 0.569 120.898 120.500 -0.286 0.000 2.621 183 R HA 0.383 4.687 4.340 -0.060 0.000 0.292 183 R C -0.570 175.843 176.300 0.188 0.000 0.969 183 R CA -0.773 55.337 56.100 0.018 0.000 0.887 183 R CB 1.600 31.908 30.300 0.012 0.000 1.180 183 R HN 0.010 nan 8.270 nan 0.000 0.450 184 V N 2.929 122.950 119.914 0.179 0.000 2.614 184 V HA 0.047 4.131 4.120 -0.060 0.000 0.291 184 V C 1.101 177.195 176.094 0.001 0.000 1.049 184 V CA 0.293 62.582 62.300 -0.019 0.000 1.038 184 V CB 1.488 33.135 31.823 -0.294 0.000 0.980 184 V HN 0.962 nan 8.190 nan 0.000 0.481 185 S N 2.818 118.479 115.700 -0.064 0.000 2.452 185 S HA 0.136 4.570 4.470 -0.060 0.000 0.225 185 S C 0.755 175.376 174.600 0.035 0.000 1.057 185 S CA 0.677 58.890 58.200 0.023 0.000 0.949 185 S CB 0.190 63.387 63.200 -0.005 0.000 0.836 185 S HN 1.079 nan 8.310 nan 0.000 0.518 186 S N -1.187 114.426 115.700 -0.145 0.000 2.661 186 S HA 0.705 5.139 4.470 -0.060 0.000 0.268 186 S C -1.622 172.762 174.600 -0.360 0.000 1.162 186 S CA -0.909 57.241 58.200 -0.083 0.000 0.817 186 S CB 0.713 63.935 63.200 0.036 0.000 1.141 186 S HN 0.203 nan 8.310 nan 0.000 0.477 187 F N 0.663 120.641 119.950 0.047 0.000 2.565 187 F HA 0.644 5.136 4.527 -0.060 0.000 0.313 187 F C 0.056 175.898 175.800 0.070 0.000 1.091 187 F CA -0.444 57.581 58.000 0.043 0.000 0.915 187 F CB 2.185 41.204 39.000 0.032 0.000 1.208 187 F HN 0.828 nan 8.300 nan 0.000 0.453 188 E N 1.815 122.168 120.200 0.256 0.000 2.166 188 E HA 0.725 5.039 4.350 -0.060 0.000 0.275 188 E C -1.247 175.483 176.600 0.218 0.000 0.941 188 E CA -0.887 55.633 56.400 0.201 0.000 0.784 188 E CB 1.571 31.366 29.700 0.159 0.000 1.115 188 E HN 0.724 nan 8.360 nan 0.000 0.399 189 A N 5.258 128.189 122.820 0.185 0.000 2.301 189 A HA 0.497 4.781 4.320 -0.060 0.000 0.298 189 A C -0.827 176.965 177.584 0.347 0.000 1.185 189 A CA -0.464 51.701 52.037 0.214 0.000 0.830 189 A CB 0.203 19.194 19.000 -0.014 0.000 1.112 189 A HN 0.639 nan 8.150 nan 0.000 0.508 190 L N 3.565 125.036 121.223 0.414 0.000 2.349 190 L HA 0.457 4.761 4.340 -0.060 0.000 0.278 190 L C -0.060 176.935 176.870 0.208 0.000 0.996 190 L CA -0.411 54.616 54.840 0.312 0.000 0.825 190 L CB 1.708 43.889 42.059 0.204 0.000 1.243 190 L HN 0.732 nan 8.230 nan 0.000 0.412 191 I N 3.668 124.259 120.570 0.036 0.000 2.634 191 I HA 0.215 4.349 4.170 -0.060 0.000 0.284 191 I C -0.294 175.651 176.117 -0.286 0.000 1.124 191 I CA -0.013 60.984 61.300 -0.505 0.000 1.417 191 I CB 0.136 37.926 38.000 -0.350 0.000 1.396 191 I HN 0.617 nan 8.210 nan 0.000 0.571 192 R N 4.808 125.077 120.500 -0.385 0.000 2.725 192 R HA 0.331 4.635 4.340 -0.060 0.000 0.277 192 R C -0.670 175.503 176.300 -0.212 0.000 0.987 192 R CA -0.690 55.287 56.100 -0.204 0.000 0.901 192 R CB 1.921 32.140 30.300 -0.134 0.000 1.207 192 R HN 0.773 nan 8.270 nan 0.000 0.463 193 S N 1.236 116.845 115.700 -0.151 0.000 2.608 193 S HA 0.239 4.673 4.470 -0.060 0.000 0.261 193 S C -1.662 172.862 174.600 -0.126 0.000 1.314 193 S CA -0.832 57.280 58.200 -0.145 0.000 0.992 193 S CB 0.987 64.110 63.200 -0.129 0.000 0.935 193 S HN 0.293 nan 8.310 nan 0.000 0.564 194 P HA -0.019 nan 4.420 nan 0.000 0.223 194 P C 0.950 178.195 177.300 -0.092 0.000 1.144 194 P CA 1.243 64.287 63.100 -0.092 0.000 0.783 194 P CB -0.340 31.312 31.700 -0.080 0.000 0.771 195 T N -5.688 108.803 114.554 -0.104 0.000 3.145 195 T HA 0.441 4.755 4.350 -0.060 0.000 0.255 195 T C 1.317 175.940 174.700 -0.129 0.000 1.039 195 T CA 0.146 62.172 62.100 -0.123 0.000 0.928 195 T CB -0.598 68.209 68.868 -0.102 0.000 1.029 195 T HN 0.202 nan 8.240 nan 0.000 0.554 196 G N 0.569 109.302 108.800 -0.111 0.000 2.137 196 G HA2 -0.070 3.854 3.960 -0.060 0.000 0.237 196 G HA3 -0.070 3.854 3.960 -0.060 0.000 0.237 196 G C 0.401 175.258 174.900 -0.072 0.000 1.002 196 G CA -0.364 44.683 45.100 -0.089 0.000 0.702 196 G HN 1.003 nan 8.290 nan 0.000 0.515 197 G N 0.036 108.790 108.800 -0.076 0.000 2.572 197 G HA2 0.660 4.584 3.960 -0.060 0.000 0.261 197 G HA3 0.660 4.584 3.960 -0.060 0.000 0.261 197 G C 0.776 175.649 174.900 -0.045 0.000 1.197 197 G CA 0.806 45.871 45.100 -0.059 0.000 0.870 197 G HN 1.628 nan 8.290 nan 0.000 0.548 198 S N 1.018 116.706 115.700 -0.019 0.000 2.589 198 S HA 0.192 4.626 4.470 -0.060 0.000 0.265 198 S C -1.460 173.151 174.600 0.019 0.000 1.342 198 S CA -0.673 57.533 58.200 0.009 0.000 1.005 198 S CB 1.412 64.628 63.200 0.027 0.000 0.909 198 S HN 0.261 nan 8.310 nan 0.000 0.555 199 P HA -0.109 nan 4.420 nan 0.000 0.217 199 P C 1.481 178.910 177.300 0.215 0.000 1.148 199 P CA 0.774 63.964 63.100 0.151 0.000 0.834 199 P CB -0.173 31.644 31.700 0.194 0.000 0.783 200 V N -0.106 119.885 119.914 0.127 0.000 2.358 200 V HA -0.236 3.848 4.120 -0.060 0.000 0.246 200 V C 2.211 178.346 176.094 0.069 0.000 1.047 200 V CA 1.873 64.234 62.300 0.102 0.000 1.035 200 V CB -1.153 30.700 31.823 0.050 0.000 0.658 200 V HN 0.200 nan 8.190 nan 0.000 0.452 201 E N -0.540 119.673 120.200 0.023 0.000 2.107 201 E HA -0.227 4.087 4.350 -0.060 0.000 0.191 201 E C 2.071 178.630 176.600 -0.067 0.000 0.982 201 E CA 1.356 57.742 56.400 -0.023 0.000 0.809 201 E CB -0.268 29.409 29.700 -0.038 0.000 0.756 201 E HN 0.469 nan 8.360 nan 0.000 0.459 202 M N 0.289 119.834 119.600 -0.091 0.000 2.082 202 M HA -0.183 4.261 4.480 -0.060 0.000 0.258 202 M C 1.610 177.713 176.300 -0.329 0.000 1.071 202 M CA 1.759 56.918 55.300 -0.236 0.000 1.103 202 M CB -0.361 32.073 32.600 -0.277 0.000 1.307 202 M HN 0.049 nan 8.290 nan 0.000 0.409 203 F N -0.023 119.850 119.950 -0.129 0.000 2.325 203 F HA 0.074 4.565 4.527 -0.059 0.000 0.299 203 F C 2.365 178.072 175.800 -0.154 0.000 1.090 203 F CA 1.127 59.036 58.000 -0.151 0.000 1.392 203 F CB -1.105 37.853 39.000 -0.070 0.000 1.053 203 F HN 0.286 nan 8.300 nan 0.000 0.521 204 A N -0.045 122.798 122.820 0.038 0.000 1.972 204 A HA -0.066 4.218 4.320 -0.060 0.000 0.219 204 A C 2.335 179.873 177.584 -0.076 0.000 1.169 204 A CA 1.542 53.568 52.037 -0.019 0.000 0.635 204 A CB -1.124 17.865 19.000 -0.019 0.000 0.810 204 A HN 0.270 nan 8.150 nan 0.000 0.446 205 A N -1.009 121.731 122.820 -0.133 0.000 2.168 205 A HA 0.272 4.556 4.320 -0.060 0.000 0.215 205 A C 0.726 178.179 177.584 -0.219 0.000 1.152 205 A CA 0.399 52.334 52.037 -0.170 0.000 0.716 205 A CB -0.248 18.632 19.000 -0.200 0.000 0.794 205 A HN 0.342 nan 8.150 nan 0.000 0.465 206 I N 0.037 120.453 120.570 -0.257 0.000 2.437 206 I HA 0.452 4.586 4.170 -0.060 0.000 0.298 206 I C 0.832 176.873 176.117 -0.127 0.000 0.984 206 I CA -1.178 59.961 61.300 -0.268 0.000 1.214 206 I CB 0.703 38.443 38.000 -0.434 0.000 1.365 206 I HN 0.168 nan 8.210 nan 0.000 0.469 207 A N 4.159 126.923 122.820 -0.095 0.000 2.483 207 A HA 0.422 4.705 4.320 -0.060 0.000 0.238 207 A C 1.361 178.915 177.584 -0.050 0.000 1.070 207 A CA 0.446 52.449 52.037 -0.058 0.000 0.770 207 A CB 0.222 19.197 19.000 -0.041 0.000 1.008 207 A HN 0.976 nan 8.150 nan 0.000 0.497 208 A N 1.357 124.146 122.820 -0.052 0.000 1.908 208 A HA -0.157 4.127 4.320 -0.060 0.000 0.218 208 A C 1.687 179.221 177.584 -0.084 0.000 1.181 208 A CA 1.945 53.938 52.037 -0.073 0.000 0.627 208 A CB -0.595 18.365 19.000 -0.068 0.000 0.818 208 A HN 0.915 nan 8.150 nan 0.000 0.445 209 E N -0.407 119.765 120.200 -0.048 0.000 2.409 209 E HA -0.120 4.194 4.350 -0.060 0.000 0.198 209 E C 0.338 176.942 176.600 0.007 0.000 1.024 209 E CA 0.892 57.276 56.400 -0.025 0.000 0.861 209 E CB 0.013 29.705 29.700 -0.013 0.000 0.788 209 E HN 0.569 nan 8.360 nan 0.000 0.521 210 D N -0.739 119.668 120.400 0.012 0.000 2.398 210 D HA 0.075 4.679 4.640 -0.060 0.000 0.210 210 D C 1.338 177.716 176.300 0.129 0.000 1.094 210 D CA 0.003 54.044 54.000 0.069 0.000 0.839 210 D CB 0.233 41.065 40.800 0.054 0.000 0.963 210 D HN 0.035 nan 8.370 nan 0.000 0.506 211 R N -0.041 120.501 120.500 0.069 0.000 2.075 211 R HA -0.105 4.199 4.340 -0.060 0.000 0.232 211 R C 1.718 178.191 176.300 0.289 0.000 1.126 211 R CA 1.047 57.257 56.100 0.184 0.000 0.963 211 R CB -0.213 30.102 30.300 0.025 0.000 0.858 211 R HN 0.167 nan 8.270 nan 0.000 0.435 212 Y N 0.574 120.996 120.300 0.205 0.000 2.097 212 Y HA -0.211 4.302 4.550 -0.061 0.000 0.282 212 Y C 2.529 178.537 175.900 0.180 0.000 1.152 212 Y CA 1.247 59.461 58.100 0.189 0.000 1.136 212 Y CB -0.542 38.023 38.460 0.176 0.000 0.975 212 Y HN -0.003 nan 8.280 nan 0.000 0.498 213 R N -0.659 120.034 120.500 0.321 0.000 2.081 213 R HA -0.205 4.099 4.340 -0.060 0.000 0.235 213 R C 2.285 178.672 176.300 0.144 0.000 1.131 213 R CA 1.586 57.798 56.100 0.186 0.000 0.960 213 R CB -0.730 29.659 30.300 0.149 0.000 0.856 213 R HN 0.326 nan 8.270 nan 0.000 0.436 214 F N 1.673 121.681 119.950 0.096 0.000 2.126 214 F HA -0.269 4.222 4.527 -0.061 0.000 0.299 214 F C 2.015 177.881 175.800 0.111 0.000 1.096 214 F CA 2.170 60.211 58.000 0.068 0.000 1.255 214 F CB -0.331 38.684 39.000 0.025 0.000 0.997 214 F HN 0.131 nan 8.300 nan 0.000 0.479 215 D N 0.221 120.868 120.400 0.411 0.000 2.104 215 D HA -0.210 4.394 4.640 -0.060 0.000 0.194 215 D C 2.150 178.526 176.300 0.126 0.000 0.994 215 D CA 1.464 55.712 54.000 0.413 0.000 0.830 215 D CB -0.394 40.718 40.800 0.519 0.000 0.959 215 D HN 0.331 nan 8.370 nan 0.000 0.452 216 L N 0.810 122.040 121.223 0.011 0.000 2.005 216 L HA -0.055 4.249 4.340 -0.060 0.000 0.207 216 L C 2.062 178.691 176.870 -0.402 0.000 1.072 216 L CA 1.754 56.478 54.840 -0.195 0.000 0.744 216 L CB -0.443 41.403 42.059 -0.356 0.000 0.895 216 L HN 0.038 nan 8.230 nan 0.000 0.433 217 E N -0.989 118.920 120.200 -0.485 0.000 2.347 217 E HA -0.126 4.188 4.350 -0.060 0.000 0.196 217 E C 2.107 178.641 176.600 -0.109 0.000 1.008 217 E CA 0.910 57.037 56.400 -0.456 0.000 0.852 217 E CB -0.093 29.414 29.700 -0.322 0.000 0.783 217 E HN 0.687 nan 8.360 nan 0.000 0.505 218 S N 1.143 116.708 115.700 -0.224 0.000 2.447 218 S HA -0.092 4.342 4.470 -0.060 0.000 0.233 218 S C 1.727 176.436 174.600 0.183 0.000 1.006 218 S CA 0.576 58.746 58.200 -0.050 0.000 0.957 218 S CB -0.013 63.028 63.200 -0.264 0.000 0.773 218 S HN 0.022 nan 8.310 nan 0.000 0.507 219 K N 1.995 122.382 120.400 -0.022 0.000 2.283 219 K HA 0.229 4.513 4.320 -0.060 0.000 0.202 219 K C 2.281 178.496 176.600 -0.643 0.000 1.048 219 K CA 1.014 57.048 56.287 -0.421 0.000 0.948 219 K CB -1.194 31.040 32.500 -0.442 0.000 0.742 219 K HN 0.525 nan 8.250 nan 0.000 0.458 220 A N 0.566 123.308 122.820 -0.129 0.000 1.917 220 A HA -0.204 4.080 4.320 -0.060 0.000 0.219 220 A C 1.912 179.357 177.584 -0.231 0.000 1.182 220 A CA 1.429 53.383 52.037 -0.139 0.000 0.633 220 A CB -0.754 18.178 19.000 -0.113 0.000 0.819 220 A HN 0.294 nan 8.150 nan 0.000 0.448 221 Y N -0.329 119.955 120.300 -0.027 0.000 2.293 221 Y HA 0.026 4.540 4.550 -0.060 0.000 0.291 221 Y C 2.824 178.665 175.900 -0.098 0.000 1.137 221 Y CA 0.695 58.819 58.100 0.040 0.000 1.202 221 Y CB -0.463 38.121 38.460 0.208 0.000 0.990 221 Y HN 0.332 nan 8.280 nan 0.000 0.537 222 A N -0.183 122.391 122.820 -0.410 0.000 1.897 222 A HA -0.101 4.183 4.320 -0.060 0.000 0.215 222 A C 1.804 179.235 177.584 -0.255 0.000 1.181 222 A CA 1.288 52.881 52.037 -0.740 0.000 0.620 222 A CB -1.029 17.088 19.000 -1.473 0.000 0.821 222 A HN 0.352 nan 8.150 nan 0.000 0.443 223 F N 0.410 120.253 119.950 -0.178 0.000 2.171 223 F HA -0.037 4.454 4.527 -0.060 0.000 0.300 223 F C 2.794 178.542 175.800 -0.087 0.000 1.090 223 F CA 0.271 58.201 58.000 -0.117 0.000 1.293 223 F CB -1.198 37.733 39.000 -0.115 0.000 1.013 223 F HN 0.264 nan 8.300 nan 0.000 0.486 224 A N 0.068 122.945 122.820 0.095 0.000 1.902 224 A HA -0.151 4.133 4.320 -0.060 0.000 0.217 224 A C 2.209 179.824 177.584 0.052 0.000 1.181 224 A CA 1.541 53.609 52.037 0.053 0.000 0.623 224 A CB -1.137 17.883 19.000 0.033 0.000 0.818 224 A HN 0.325 nan 8.150 nan 0.000 0.443 225 L N -0.193 121.065 121.223 0.058 0.000 2.017 225 L HA -0.070 4.234 4.340 -0.060 0.000 0.208 225 L C 2.705 179.582 176.870 0.012 0.000 1.073 225 L CA 2.305 57.171 54.840 0.045 0.000 0.745 225 L CB -0.789 41.306 42.059 0.061 0.000 0.894 225 L HN 0.338 nan 8.230 nan 0.000 0.432 226 A N -0.660 122.170 122.820 0.016 0.000 1.933 226 A HA -0.091 4.193 4.320 -0.060 0.000 0.218 226 A C 2.310 179.897 177.584 0.006 0.000 1.175 226 A CA 1.561 53.601 52.037 0.005 0.000 0.628 226 A CB -1.549 17.485 19.000 0.057 0.000 0.814 226 A HN 0.555 nan 8.150 nan 0.000 0.444 227 G N -1.052 107.760 108.800 0.019 0.000 2.408 227 G HA2 -0.177 3.747 3.960 -0.060 0.000 0.217 227 G HA3 -0.177 3.747 3.960 -0.060 0.000 0.217 227 G C 1.549 176.448 174.900 -0.001 0.000 1.150 227 G CA 0.889 45.991 45.100 0.004 0.000 0.776 227 G HN 0.637 nan 8.290 nan 0.000 0.542 228 Q N -0.602 119.200 119.800 0.003 0.000 2.378 228 Q HA 0.234 4.537 4.340 -0.060 0.000 0.205 228 Q C 0.544 176.538 176.000 -0.009 0.000 0.954 228 Q CA -0.001 55.802 55.803 0.001 0.000 0.901 228 Q CB 0.100 28.844 28.738 0.010 0.000 0.981 228 Q HN 0.361 nan 8.270 nan 0.000 0.483 229 L N 1.737 122.945 121.223 -0.024 0.000 2.375 229 L HA 0.309 4.613 4.340 -0.060 0.000 0.268 229 L C -2.021 174.831 176.870 -0.029 0.000 1.058 229 L CA -2.251 52.561 54.840 -0.046 0.000 0.803 229 L CB 0.793 42.788 42.059 -0.107 0.000 1.212 229 L HN -0.105 nan 8.230 nan 0.000 0.451 230 P HA 0.106 nan 4.420 nan 0.000 0.238 230 P C -0.340 176.997 177.300 0.063 0.000 1.794 230 P CA -0.126 62.989 63.100 0.024 0.000 1.088 230 P CB -0.011 31.714 31.700 0.040 0.000 1.923 231 L N 2.264 123.519 121.223 0.053 0.000 2.583 231 L HA 0.080 4.384 4.340 -0.060 0.000 0.280 231 L C 1.320 178.282 176.870 0.153 0.000 1.261 231 L CA -0.009 54.920 54.840 0.149 0.000 1.164 231 L CB -0.421 41.700 42.059 0.104 0.000 1.402 231 L HN 0.330 nan 8.230 nan 0.000 0.443 232 G N 3.371 112.300 108.800 0.215 0.000 2.821 232 G HA2 0.132 4.056 3.960 -0.060 0.000 0.289 232 G HA3 0.132 4.056 3.960 -0.060 0.000 0.289 232 G C 0.694 175.493 174.900 -0.169 0.000 0.771 232 G CA -0.338 44.786 45.100 0.040 0.000 1.908 232 G HN 0.754 nan 8.290 nan 0.000 0.539 233 K N 0.326 120.671 120.400 -0.091 0.000 3.069 233 K HA -0.215 4.069 4.320 -0.060 0.000 0.267 233 K C -0.157 176.342 176.600 -0.169 0.000 1.082 233 K CA 0.717 56.931 56.287 -0.121 0.000 0.782 233 K CB -1.754 30.663 32.500 -0.138 0.000 1.230 233 K HN 0.773 nan 8.250 nan 0.000 0.488 234 H N 0.282 119.416 119.070 0.106 0.000 2.502 234 H HA 0.258 4.778 4.556 -0.060 0.000 0.338 234 H C 0.250 175.660 175.328 0.138 0.000 1.155 234 H CA -0.719 55.419 56.048 0.150 0.000 1.237 234 H CB 1.319 31.256 29.762 0.291 0.000 1.534 234 H HN 0.107 nan 8.280 nan 0.000 0.523 235 Q N 1.618 121.575 119.800 0.261 0.000 2.354 235 Q HA 0.267 4.571 4.340 -0.060 0.000 0.244 235 Q C -1.296 174.841 176.000 0.229 0.000 0.969 235 Q CA -0.807 55.105 55.803 0.182 0.000 0.885 235 Q CB 0.888 29.703 28.738 0.129 0.000 1.241 235 Q HN 0.397 nan 8.270 nan 0.000 0.461 236 L N 2.645 123.979 121.223 0.185 0.000 2.325 236 L HA 0.630 4.934 4.340 -0.060 0.000 0.281 236 L C -1.338 175.635 176.870 0.172 0.000 1.004 236 L CA -0.135 54.824 54.840 0.199 0.000 0.823 236 L CB 1.470 43.639 42.059 0.182 0.000 1.236 236 L HN 0.656 nan 8.230 nan 0.000 0.415 237 A N 6.450 129.370 122.820 0.166 0.000 2.309 237 A HA 0.775 5.059 4.320 -0.060 0.000 0.298 237 A C -0.466 177.203 177.584 0.142 0.000 1.165 237 A CA -0.514 51.611 52.037 0.146 0.000 0.821 237 A CB 0.299 19.377 19.000 0.131 0.000 1.102 237 A HN 0.814 nan 8.150 nan 0.000 0.500 238 I N -0.275 120.379 120.570 0.139 0.000 2.689 238 I HA 0.515 4.649 4.170 -0.060 0.000 0.299 238 I C -0.814 175.388 176.117 0.142 0.000 1.059 238 I CA -1.053 60.317 61.300 0.117 0.000 1.055 238 I CB 2.238 40.274 38.000 0.060 0.000 1.243 238 I HN 0.423 nan 8.210 nan 0.000 0.425 239 N N 5.649 124.448 118.700 0.165 0.000 2.438 239 N HA 0.660 5.364 4.740 -0.060 0.000 0.282 239 N C -1.212 174.403 175.510 0.175 0.000 1.037 239 N CA -0.359 52.791 53.050 0.167 0.000 0.942 239 N CB 2.463 41.057 38.487 0.178 0.000 1.136 239 N HN 0.533 nan 8.380 nan 0.000 0.481 240 L N 2.018 123.332 121.223 0.152 0.000 2.455 240 L HA 0.444 4.748 4.340 -0.060 0.000 0.264 240 L C -0.327 176.621 176.870 0.130 0.000 0.968 240 L CA -0.789 54.143 54.840 0.153 0.000 0.827 240 L CB 2.406 44.552 42.059 0.144 0.000 1.317 240 L HN 0.254 nan 8.230 nan 0.000 0.407 241 L N 3.734 125.036 121.223 0.132 0.000 2.453 241 L HA 0.123 4.427 4.340 -0.060 0.000 0.272 241 L C -1.393 175.556 176.870 0.132 0.000 1.182 241 L CA -1.359 53.559 54.840 0.129 0.000 0.858 241 L CB 0.471 42.650 42.059 0.200 0.000 1.120 241 L HN 0.398 nan 8.230 nan 0.000 0.474 242 P HA -0.161 nan 4.420 nan 0.000 0.216 242 P C 1.460 178.767 177.300 0.011 0.000 1.150 242 P CA 1.346 64.497 63.100 0.085 0.000 0.843 242 P CB 0.159 31.873 31.700 0.023 0.000 0.787 243 G N -0.728 108.040 108.800 -0.052 0.000 2.450 243 G HA2 -0.246 3.678 3.960 -0.060 0.000 0.220 243 G HA3 -0.246 3.678 3.960 -0.060 0.000 0.220 243 G C 1.579 176.218 174.900 -0.435 0.000 1.130 243 G CA 0.968 45.828 45.100 -0.401 0.000 0.760 243 G HN 0.226 nan 8.290 nan 0.000 0.557 244 S N 0.419 116.096 115.700 -0.040 0.000 2.382 244 S HA -0.001 4.433 4.470 -0.060 0.000 0.228 244 S C 2.219 176.841 174.600 0.036 0.000 1.027 244 S CA 0.791 59.059 58.200 0.112 0.000 0.991 244 S CB -0.173 63.158 63.200 0.218 0.000 0.823 244 S HN 0.322 nan 8.310 nan 0.000 0.469 245 L N -0.640 120.603 121.223 0.032 0.000 2.179 245 L HA 0.017 4.321 4.340 -0.060 0.000 0.208 245 L C 2.261 179.154 176.870 0.038 0.000 1.096 245 L CA 1.117 55.976 54.840 0.031 0.000 0.779 245 L CB -0.386 41.705 42.059 0.053 0.000 0.922 245 L HN 0.332 nan 8.230 nan 0.000 0.443 246 Y N -0.507 119.685 120.300 -0.179 0.000 2.243 246 Y HA -0.071 4.443 4.550 -0.059 0.000 0.293 246 Y C 1.372 177.108 175.900 -0.273 0.000 1.124 246 Y CA 0.805 58.743 58.100 -0.270 0.000 1.159 246 Y CB 0.329 38.528 38.460 -0.436 0.000 1.008 246 Y HN 0.143 nan 8.280 nan 0.000 0.527 247 H N 1.478 120.430 119.070 -0.196 0.000 2.799 247 H HA 0.224 4.744 4.556 -0.060 0.000 0.225 247 H C -0.881 174.411 175.328 -0.060 0.000 1.904 247 H CA 0.417 56.322 56.048 -0.238 0.000 1.344 247 H CB -1.205 28.420 29.762 -0.228 0.000 1.744 247 H HN 0.389 nan 8.280 nan 0.000 0.542 248 H N 0.555 119.562 119.070 -0.106 0.000 3.140 248 H HA 0.079 4.599 4.556 -0.060 0.000 0.336 248 H C -1.905 173.385 175.328 -0.063 0.000 1.142 248 H CA -1.102 54.911 56.048 -0.058 0.000 1.308 248 H CB 2.313 32.048 29.762 -0.045 0.000 1.970 248 H HN 0.159 nan 8.280 nan 0.000 0.521 249 P HA -0.067 nan 4.420 nan 0.000 0.216 249 P C -0.047 177.324 177.300 0.118 0.000 1.153 249 P CA 1.329 64.445 63.100 0.027 0.000 0.858 249 P CB 0.459 32.159 31.700 -0.001 0.000 0.789 250 D N -2.678 117.888 120.400 0.276 0.000 2.934 250 D HA 0.332 4.936 4.640 -0.060 0.000 0.249 250 D C 0.716 177.144 176.300 0.215 0.000 1.293 250 D CA -0.229 53.895 54.000 0.205 0.000 0.812 250 D CB 0.154 41.047 40.800 0.155 0.000 1.439 250 D HN -0.113 nan 8.370 nan 0.000 0.555 251 A N 0.764 123.633 122.820 0.082 0.000 1.902 251 A HA -0.091 4.192 4.320 -0.060 0.000 0.217 251 A C 2.131 179.751 177.584 0.061 0.000 1.181 251 A CA 1.461 53.414 52.037 -0.141 0.000 0.623 251 A CB -0.257 18.654 19.000 -0.148 0.000 0.818 251 A HN 0.363 nan 8.150 nan 0.000 0.443 252 V N -0.086 119.868 119.914 0.067 0.000 2.343 252 V HA -0.202 3.882 4.120 -0.060 0.000 0.247 252 V C 2.791 178.936 176.094 0.085 0.000 1.051 252 V CA 2.061 64.403 62.300 0.071 0.000 1.036 252 V CB -1.388 30.454 31.823 0.032 0.000 0.654 252 V HN 0.617 nan 8.190 nan 0.000 0.451 253 G N -1.835 107.020 108.800 0.091 0.000 2.408 253 G HA2 -0.299 3.625 3.960 -0.060 0.000 0.217 253 G HA3 -0.299 3.625 3.960 -0.060 0.000 0.217 253 G C 1.352 176.309 174.900 0.095 0.000 1.150 253 G CA 0.617 45.762 45.100 0.075 0.000 0.776 253 G HN 0.616 nan 8.290 nan 0.000 0.542 254 W N 1.129 122.417 121.300 -0.019 0.000 2.333 254 W HA -0.049 4.575 4.660 -0.060 0.000 0.316 254 W C 2.367 178.887 176.519 0.002 0.000 1.215 254 W CA 1.377 58.709 57.345 -0.022 0.000 1.278 254 W CB -0.314 29.077 29.460 -0.114 0.000 1.154 254 W HN 0.112 nan 8.180 nan 0.000 0.486 255 L N -0.096 121.371 121.223 0.407 0.000 2.079 255 L HA -0.298 4.006 4.340 -0.060 0.000 0.210 255 L C 2.505 179.383 176.870 0.013 0.000 1.081 255 L CA 1.485 56.528 54.840 0.338 0.000 0.752 255 L CB -0.828 41.439 42.059 0.347 0.000 0.896 255 L HN 0.120 nan 8.230 nan 0.000 0.433 256 M N -0.126 119.455 119.600 -0.032 0.000 2.080 256 M HA -0.237 4.207 4.480 -0.060 0.000 0.260 256 M C 1.810 177.998 176.300 -0.185 0.000 1.068 256 M CA 1.823 57.056 55.300 -0.110 0.000 1.109 256 M CB -0.558 32.005 32.600 -0.062 0.000 1.342 256 M HN 0.138 nan 8.290 nan 0.000 0.405 257 D N -1.228 119.044 120.400 -0.213 0.000 2.117 257 D HA -0.130 4.474 4.640 -0.060 0.000 0.197 257 D C 2.147 178.251 176.300 -0.327 0.000 0.987 257 D CA 1.464 55.310 54.000 -0.257 0.000 0.829 257 D CB -0.410 40.223 40.800 -0.278 0.000 0.961 257 D HN 0.343 nan 8.370 nan 0.000 0.460 258 S N 0.322 115.749 115.700 -0.454 0.000 2.353 258 S HA -0.155 4.279 4.470 -0.060 0.000 0.222 258 S C 2.088 176.536 174.600 -0.254 0.000 1.035 258 S CA 1.354 59.330 58.200 -0.374 0.000 1.025 258 S CB -0.196 62.761 63.200 -0.405 0.000 0.902 258 S HN 0.283 nan 8.310 nan 0.000 0.440 259 L N 0.345 121.276 121.223 -0.486 0.000 2.109 259 L HA 0.186 4.490 4.340 -0.060 0.000 0.207 259 L C 2.106 178.736 176.870 -0.399 0.000 1.086 259 L CA 1.504 55.870 54.840 -0.789 0.000 0.760 259 L CB -0.868 40.496 42.059 -1.158 0.000 0.910 259 L HN 0.241 nan 8.230 nan 0.000 0.437 260 L N 0.473 121.521 121.223 -0.292 0.000 2.093 260 L HA -0.054 4.250 4.340 -0.060 0.000 0.208 260 L C 2.943 179.718 176.870 -0.157 0.000 1.085 260 L CA 1.039 55.763 54.840 -0.194 0.000 0.755 260 L CB -0.888 41.076 42.059 -0.158 0.000 0.904 260 L HN 0.443 nan 8.230 nan 0.000 0.435 261 A N 0.041 122.762 122.820 -0.166 0.000 2.019 261 A HA -0.087 4.197 4.320 -0.060 0.000 0.219 261 A C 2.332 179.853 177.584 -0.105 0.000 1.164 261 A CA 1.553 53.512 52.037 -0.130 0.000 0.644 261 A CB -0.506 18.407 19.000 -0.145 0.000 0.805 261 A HN 0.387 nan 8.150 nan 0.000 0.449 262 A N -1.868 120.883 122.820 -0.115 0.000 2.238 262 A HA 0.419 4.703 4.320 -0.060 0.000 0.208 262 A C 1.718 179.258 177.584 -0.073 0.000 1.177 262 A CA 1.137 53.131 52.037 -0.072 0.000 0.804 262 A CB -0.843 18.140 19.000 -0.028 0.000 0.823 262 A HN 1.848 nan 8.150 nan 0.000 0.482 263 G N -1.757 106.987 108.800 -0.094 0.000 2.136 263 G HA2 -0.179 3.745 3.960 -0.060 0.000 0.242 263 G HA3 -0.179 3.745 3.960 -0.060 0.000 0.242 263 G C -0.070 174.779 174.900 -0.085 0.000 0.989 263 G CA 0.405 45.459 45.100 -0.077 0.000 0.682 263 G HN 0.353 nan 8.290 nan 0.000 0.522 264 L N -0.256 120.889 121.223 -0.130 0.000 2.416 264 L HA 0.859 5.163 4.340 -0.060 0.000 0.263 264 L C 0.833 177.618 176.870 -0.141 0.000 1.065 264 L CA -0.798 53.960 54.840 -0.137 0.000 0.798 264 L CB 0.658 42.596 42.059 -0.203 0.000 1.267 264 L HN 0.036 nan 8.230 nan 0.000 0.467 265 R N 0.714 121.144 120.500 -0.116 0.000 2.711 265 R HA 0.374 4.678 4.340 -0.060 0.000 0.284 265 R C -1.888 174.347 176.300 -0.108 0.000 0.968 265 R CA -2.216 53.824 56.100 -0.101 0.000 0.924 265 R CB 0.972 31.234 30.300 -0.063 0.000 1.162 265 R HN 0.256 nan 8.270 nan 0.000 0.465 266 P HA -0.232 nan 4.420 nan 0.000 0.215 266 P C 0.671 177.941 177.300 -0.050 0.000 1.163 266 P CA 1.594 64.643 63.100 -0.084 0.000 0.894 266 P CB 0.078 31.741 31.700 -0.062 0.000 0.791 267 D N -0.450 119.930 120.400 -0.034 0.000 2.263 267 D HA -0.211 4.393 4.640 -0.060 0.000 0.208 267 D C 1.852 178.152 176.300 0.000 0.000 0.971 267 D CA 0.817 54.809 54.000 -0.012 0.000 0.867 267 D CB -0.716 40.078 40.800 -0.011 0.000 0.929 267 D HN 0.303 nan 8.370 nan 0.000 0.492 268 Q N 0.231 120.025 119.800 -0.011 0.000 2.378 268 Q HA 0.036 4.340 4.340 -0.060 0.000 0.205 268 Q C 0.006 176.027 176.000 0.034 0.000 0.954 268 Q CA 0.229 56.039 55.803 0.013 0.000 0.901 268 Q CB 0.540 29.275 28.738 -0.005 0.000 0.981 268 Q HN 0.097 nan 8.270 nan 0.000 0.483 269 V N 1.857 121.779 119.914 0.014 0.000 2.370 269 V HA 0.291 4.375 4.120 -0.060 0.000 0.283 269 V C -0.490 175.652 176.094 0.080 0.000 1.023 269 V CA -0.545 61.789 62.300 0.058 0.000 0.857 269 V CB 1.354 33.184 31.823 0.012 0.000 0.985 269 V HN 0.187 nan 8.190 nan 0.000 0.443 270 L N 6.340 127.629 121.223 0.110 0.000 2.307 270 L HA 0.638 4.942 4.340 -0.060 0.000 0.284 270 L C -0.690 176.258 176.870 0.130 0.000 1.023 270 L CA -0.329 54.576 54.840 0.107 0.000 0.810 270 L CB 1.182 43.301 42.059 0.100 0.000 1.231 270 L HN 0.416 nan 8.230 nan 0.000 0.423 271 I N 4.244 124.891 120.570 0.127 0.000 2.315 271 I HA 0.314 4.448 4.170 -0.060 0.000 0.291 271 I C -0.069 176.136 176.117 0.148 0.000 1.006 271 I CA -0.230 61.154 61.300 0.141 0.000 1.265 271 I CB 1.154 39.235 38.000 0.134 0.000 1.387 271 I HN 0.679 nan 8.210 nan 0.000 0.475 272 E N 5.963 126.251 120.200 0.145 0.000 2.134 272 E HA 0.482 4.796 4.350 -0.060 0.000 0.278 272 E C -0.635 176.050 176.600 0.141 0.000 0.959 272 E CA -0.540 55.945 56.400 0.141 0.000 0.783 272 E CB 2.364 32.140 29.700 0.126 0.000 1.095 272 E HN 0.483 nan 8.360 nan 0.000 0.399 273 V N -0.059 119.943 119.914 0.146 0.000 2.769 273 V HA 0.578 4.662 4.120 -0.060 0.000 0.312 273 V C 0.194 176.330 176.094 0.070 0.000 1.061 273 V CA -1.016 61.348 62.300 0.106 0.000 0.931 273 V CB 1.571 33.464 31.823 0.117 0.000 1.010 273 V HN 0.700 nan 8.190 nan 0.000 0.433 274 T N -0.910 113.662 114.554 0.029 0.000 2.910 274 T HA 0.340 4.654 4.350 -0.060 0.000 0.293 274 T C 0.782 175.470 174.700 -0.019 0.000 1.015 274 T CA 0.409 62.521 62.100 0.020 0.000 1.094 274 T CB 1.522 70.390 68.868 -0.000 0.000 0.968 274 T HN 0.984 nan 8.240 nan 0.000 0.521 275 E N 1.233 121.442 120.200 0.015 0.000 2.110 275 E HA -0.189 4.124 4.350 -0.060 0.000 0.193 275 E C 2.094 178.651 176.600 -0.071 0.000 0.988 275 E CA 1.683 58.078 56.400 -0.009 0.000 0.804 275 E CB -0.398 29.330 29.700 0.048 0.000 0.745 275 E HN 0.955 nan 8.360 nan 0.000 0.458 276 T N -1.269 113.255 114.554 -0.050 0.000 2.759 276 T HA -0.197 4.117 4.350 -0.060 0.000 0.269 276 T C 1.588 176.246 174.700 -0.070 0.000 1.042 276 T CA 1.629 63.713 62.100 -0.027 0.000 1.140 276 T CB -0.321 68.531 68.868 -0.027 0.000 0.864 276 T HN 0.253 nan 8.240 nan 0.000 0.455 277 E N 0.495 120.635 120.200 -0.099 0.000 2.170 277 E HA 0.057 4.371 4.350 -0.060 0.000 0.191 277 E C 2.405 178.849 176.600 -0.259 0.000 0.981 277 E CA 0.500 56.823 56.400 -0.128 0.000 0.830 277 E CB -0.100 29.553 29.700 -0.078 0.000 0.775 277 E HN 0.343 nan 8.360 nan 0.000 0.470 278 V N 2.013 121.710 119.914 -0.362 0.000 2.229 278 V HA -0.261 3.823 4.120 -0.060 0.000 0.243 278 V C 2.351 178.033 176.094 -0.687 0.000 1.042 278 V CA 1.694 63.598 62.300 -0.660 0.000 1.000 278 V CB -0.393 31.032 31.823 -0.662 0.000 0.637 278 V HN 0.310 nan 8.190 nan 0.000 0.446 279 I N 0.064 120.303 120.570 -0.552 0.000 2.185 279 I HA -0.337 3.797 4.170 -0.060 0.000 0.246 279 I C 2.416 178.148 176.117 -0.642 0.000 1.088 279 I CA 2.372 63.249 61.300 -0.704 0.000 1.347 279 I CB -0.187 37.679 38.000 -0.224 0.000 1.041 279 I HN 0.431 nan 8.210 nan 0.000 0.415 280 T N 0.235 114.578 114.554 -0.352 0.000 3.163 280 T HA -0.069 4.245 4.350 -0.060 0.000 0.260 280 T C 0.486 175.058 174.700 -0.212 0.000 1.156 280 T CA 0.808 62.779 62.100 -0.214 0.000 1.072 280 T CB -0.901 67.900 68.868 -0.113 0.000 0.937 280 T HN 0.665 nan 8.240 nan 0.000 0.528 281 C N -0.276 118.827 119.300 -0.329 0.000 3.319 281 C HA 0.528 4.952 4.460 -0.060 0.000 0.258 281 C C 0.922 175.785 174.990 -0.211 0.000 1.068 281 C CA -1.695 57.189 59.018 -0.224 0.000 1.193 281 C CB -1.674 25.944 27.740 -0.203 0.000 1.770 281 C HN 0.201 nan 8.230 nan 0.000 0.604 282 F N 2.733 122.665 119.950 -0.030 0.000 2.075 282 F HA -0.118 4.372 4.527 -0.062 0.000 0.297 282 F C 2.652 178.464 175.800 0.020 0.000 1.113 282 F CA 2.522 60.540 58.000 0.031 0.000 1.218 282 F CB -0.180 38.852 39.000 0.052 0.000 0.984 282 F HN 0.581 nan 8.300 nan 0.000 0.472 283 D N 0.849 121.356 120.400 0.178 0.000 2.192 283 D HA -0.328 4.276 4.640 -0.060 0.000 0.189 283 D C 1.601 177.888 176.300 -0.021 0.000 1.007 283 D CA 2.297 56.334 54.000 0.061 0.000 0.859 283 D CB -1.073 39.738 40.800 0.018 0.000 0.936 283 D HN 0.591 nan 8.370 nan 0.000 0.447 284 Q N -1.088 118.615 119.800 -0.161 0.000 2.402 284 Q HA 0.085 4.389 4.340 -0.060 0.000 0.206 284 Q C 2.169 178.053 176.000 -0.194 0.000 0.919 284 Q CA -0.014 55.558 55.803 -0.385 0.000 0.923 284 Q CB -0.481 27.485 28.738 -1.287 0.000 1.048 284 Q HN 0.360 nan 8.270 nan 0.000 0.515 285 F N 1.877 121.684 119.950 -0.238 0.000 2.293 285 F HA 0.102 4.594 4.527 -0.058 0.000 0.297 285 F C 2.169 177.871 175.800 -0.164 0.000 1.089 285 F CA 0.648 58.529 58.000 -0.198 0.000 1.377 285 F CB 0.301 39.170 39.000 -0.218 0.000 1.051 285 F HN -0.110 nan 8.300 nan 0.000 0.511 286 R N 0.327 120.774 120.500 -0.088 0.000 2.081 286 R HA -0.156 4.148 4.340 -0.060 0.000 0.235 286 R C 2.118 178.320 176.300 -0.163 0.000 1.131 286 R CA 1.654 57.673 56.100 -0.135 0.000 0.960 286 R CB -0.272 30.027 30.300 -0.002 0.000 0.856 286 R HN 0.238 nan 8.270 nan 0.000 0.436 287 K N -0.028 120.310 120.400 -0.103 0.000 2.167 287 K HA -0.009 4.275 4.320 -0.060 0.000 0.203 287 K C 1.961 178.498 176.600 -0.104 0.000 1.052 287 K CA 0.579 56.824 56.287 -0.069 0.000 0.956 287 K CB 0.265 32.765 32.500 0.001 0.000 0.735 287 K HN -0.018 nan 8.250 nan 0.000 0.451 288 V N 2.039 121.859 119.914 -0.157 0.000 2.307 288 V HA -0.247 3.837 4.120 -0.060 0.000 0.245 288 V C 2.174 178.089 176.094 -0.298 0.000 1.045 288 V CA 1.368 63.557 62.300 -0.184 0.000 1.024 288 V CB -0.360 31.358 31.823 -0.174 0.000 0.651 288 V HN 0.397 nan 8.190 nan 0.000 0.449 289 L N 0.619 121.514 121.223 -0.547 0.000 2.042 289 L HA -0.236 4.068 4.340 -0.060 0.000 0.210 289 L C 2.480 179.196 176.870 -0.257 0.000 1.076 289 L CA 2.602 57.122 54.840 -0.533 0.000 0.749 289 L CB -0.814 40.757 42.059 -0.814 0.000 0.893 289 L HN 0.426 nan 8.230 nan 0.000 0.432 290 K N -0.174 120.107 120.400 -0.199 0.000 2.032 290 K HA -0.195 4.089 4.320 -0.060 0.000 0.209 290 K C 2.030 178.584 176.600 -0.076 0.000 1.048 290 K CA 1.753 57.978 56.287 -0.103 0.000 0.927 290 K CB -0.143 32.313 32.500 -0.074 0.000 0.712 290 K HN 0.397 nan 8.250 nan 0.000 0.441 291 A N 1.251 124.025 122.820 -0.077 0.000 1.902 291 A HA -0.113 4.171 4.320 -0.060 0.000 0.217 291 A C 2.161 179.719 177.584 -0.044 0.000 1.181 291 A CA 1.391 53.400 52.037 -0.046 0.000 0.623 291 A CB -0.635 18.346 19.000 -0.033 0.000 0.818 291 A HN 0.352 nan 8.150 nan 0.000 0.443 292 L N -1.141 120.043 121.223 -0.065 0.000 2.083 292 L HA -0.187 4.117 4.340 -0.060 0.000 0.209 292 L C 2.928 179.777 176.870 -0.034 0.000 1.083 292 L CA 1.087 55.899 54.840 -0.046 0.000 0.752 292 L CB -0.491 41.531 42.059 -0.063 0.000 0.899 292 L HN 0.317 nan 8.230 nan 0.000 0.433 293 R N -0.213 120.260 120.500 -0.045 0.000 2.070 293 R HA -0.113 4.191 4.340 -0.060 0.000 0.233 293 R C 2.226 178.516 176.300 -0.018 0.000 1.137 293 R CA 1.286 57.372 56.100 -0.024 0.000 0.945 293 R CB -0.818 29.468 30.300 -0.024 0.000 0.845 293 R HN 0.233 nan 8.270 nan 0.000 0.430 294 V N 1.178 121.079 119.914 -0.022 0.000 2.407 294 V HA -0.198 3.886 4.120 -0.060 0.000 0.248 294 V C 2.462 178.546 176.094 -0.017 0.000 1.055 294 V CA 1.792 64.082 62.300 -0.017 0.000 1.049 294 V CB -0.758 31.055 31.823 -0.016 0.000 0.662 294 V HN 0.345 nan 8.190 nan 0.000 0.455 295 A N -0.751 122.058 122.820 -0.019 0.000 2.066 295 A HA 0.254 4.538 4.320 -0.060 0.000 0.218 295 A C 2.101 179.671 177.584 -0.023 0.000 1.157 295 A CA 1.589 53.614 52.037 -0.021 0.000 0.670 295 A CB -0.432 18.557 19.000 -0.018 0.000 0.804 295 A HN 1.209 nan 8.150 nan 0.000 0.453 296 G N -2.653 106.137 108.800 -0.018 0.000 2.184 296 G HA2 -0.193 3.731 3.960 -0.060 0.000 0.206 296 G HA3 -0.193 3.731 3.960 -0.060 0.000 0.206 296 G C 0.225 175.119 174.900 -0.010 0.000 0.995 296 G CA 0.148 45.239 45.100 -0.015 0.000 0.651 296 G HN 0.344 nan 8.290 nan 0.000 0.511 297 M N 0.202 119.798 119.600 -0.007 0.000 2.228 297 M HA 0.511 4.955 4.480 -0.060 0.000 0.326 297 M C 0.755 177.069 176.300 0.023 0.000 1.122 297 M CA 0.210 55.515 55.300 0.008 0.000 1.161 297 M CB 0.700 33.311 32.600 0.018 0.000 1.437 297 M HN 0.080 nan 8.290 nan 0.000 0.465 298 K N 1.001 121.426 120.400 0.041 0.000 2.132 298 K HA 0.748 5.032 4.320 -0.060 0.000 0.241 298 K C -1.418 175.228 176.600 0.077 0.000 1.000 298 K CA -0.546 55.774 56.287 0.055 0.000 0.911 298 K CB 1.266 33.800 32.500 0.057 0.000 1.093 298 K HN 0.440 nan 8.250 nan 0.000 0.460 299 L N 0.343 121.626 121.223 0.099 0.000 2.431 299 L HA 0.731 5.034 4.340 -0.060 0.000 0.266 299 L C -1.673 175.290 176.870 0.155 0.000 0.978 299 L CA -0.301 54.623 54.840 0.141 0.000 0.822 299 L CB 2.033 44.193 42.059 0.168 0.000 1.310 299 L HN 0.705 nan 8.230 nan 0.000 0.409 300 A N 5.001 127.916 122.820 0.159 0.000 2.365 300 A HA 0.773 5.057 4.320 -0.060 0.000 0.318 300 A C -1.032 176.655 177.584 0.172 0.000 1.091 300 A CA -0.619 51.501 52.037 0.139 0.000 0.763 300 A CB 1.041 20.102 19.000 0.102 0.000 1.248 300 A HN 0.525 nan 8.150 nan 0.000 0.442 301 I N 2.535 123.198 120.570 0.155 0.000 2.337 301 I HA 0.198 4.332 4.170 -0.060 0.000 0.291 301 I C -0.154 176.051 176.117 0.147 0.000 1.046 301 I CA -0.011 61.393 61.300 0.173 0.000 1.324 301 I CB 0.673 38.797 38.000 0.207 0.000 1.409 301 I HN 0.597 nan 8.210 nan 0.000 0.494 302 D N 5.505 125.985 120.400 0.134 0.000 2.229 302 D HA 0.155 4.759 4.640 -0.060 0.000 0.249 302 D C -0.157 176.210 176.300 0.112 0.000 1.027 302 D CA 0.075 54.142 54.000 0.111 0.000 0.923 302 D CB 1.179 42.034 40.800 0.092 0.000 1.174 302 D HN 0.434 nan 8.370 nan 0.000 0.443 303 D N 1.303 121.761 120.400 0.097 0.000 2.723 303 D HA -0.279 4.325 4.640 -0.060 0.000 0.236 303 D C -0.299 176.050 176.300 0.082 0.000 1.138 303 D CA 0.403 54.443 54.000 0.066 0.000 0.676 303 D CB -2.022 38.790 40.800 0.019 0.000 1.069 303 D HN 0.269 nan 8.370 nan 0.000 0.430 304 F N 0.511 120.460 119.950 -0.003 0.000 2.502 304 F HA 0.396 4.889 4.527 -0.057 0.000 0.371 304 F C 1.700 177.493 175.800 -0.011 0.000 1.083 304 F CA 1.632 59.629 58.000 -0.004 0.000 1.174 304 F CB 0.480 39.480 39.000 0.001 0.000 1.096 304 F HN 0.219 nan 8.300 nan 0.000 0.545 305 G N 3.427 111.961 108.800 -0.443 0.000 2.352 305 G HA2 -0.058 3.866 3.960 -0.060 0.000 0.204 305 G HA3 -0.058 3.866 3.960 -0.060 0.000 0.204 305 G C 0.028 174.800 174.900 -0.213 0.000 1.004 305 G CA -0.256 44.670 45.100 -0.290 0.000 0.648 305 G HN 1.130 nan 8.290 nan 0.000 0.491 306 A N 0.477 123.193 122.820 -0.173 0.000 2.316 306 A HA 0.850 5.134 4.320 -0.060 0.000 0.284 306 A C 1.773 179.215 177.584 -0.237 0.000 1.115 306 A CA 1.490 53.426 52.037 -0.168 0.000 0.812 306 A CB 0.378 19.312 19.000 -0.109 0.000 1.064 306 A HN 2.368 nan 8.150 nan 0.000 0.489 307 G N 0.295 108.903 108.800 -0.320 0.000 2.611 307 G HA2 -0.250 3.674 3.960 -0.060 0.000 0.301 307 G HA3 -0.250 3.674 3.960 -0.060 0.000 0.301 307 G C -0.289 174.211 174.900 -0.667 0.000 1.233 307 G CA 0.879 45.634 45.100 -0.576 0.000 0.993 307 G HN 1.171 nan 8.290 nan 0.000 0.553 308 Y N 1.435 121.674 120.300 -0.103 0.000 2.353 308 Y HA 0.662 5.174 4.550 -0.063 0.000 0.340 308 Y C 0.686 176.489 175.900 -0.161 0.000 0.972 308 Y CA -0.192 57.843 58.100 -0.108 0.000 1.157 308 Y CB 1.859 40.277 38.460 -0.071 0.000 1.157 308 Y HN 0.472 nan 8.280 nan 0.000 0.495 309 S N 1.916 117.542 115.700 -0.123 0.000 2.594 309 S HA 0.845 5.279 4.470 -0.060 0.000 0.296 309 S C -0.240 174.170 174.600 -0.316 0.000 1.124 309 S CA -0.881 57.078 58.200 -0.402 0.000 1.011 309 S CB 1.692 64.478 63.200 -0.690 0.000 1.016 309 S HN 0.909 nan 8.310 nan 0.000 0.485 310 G N 1.284 109.964 108.800 -0.200 0.000 2.746 310 G HA2 0.524 4.448 3.960 -0.060 0.000 0.297 310 G HA3 0.524 4.448 3.960 -0.060 0.000 0.297 310 G C -0.051 175.002 174.900 0.255 0.000 1.426 310 G CA -0.765 44.365 45.100 0.051 0.000 0.989 310 G HN 0.609 nan 8.290 nan 0.000 0.520 311 L N 1.308 122.657 121.223 0.209 0.000 2.240 311 L HA 0.004 4.308 4.340 -0.060 0.000 0.211 311 L C 2.940 179.858 176.870 0.079 0.000 1.106 311 L CA 1.592 56.529 54.840 0.162 0.000 0.793 311 L CB -0.158 41.968 42.059 0.111 0.000 0.927 311 L HN 0.606 nan 8.230 nan 0.000 0.446 312 S N 0.054 115.797 115.700 0.072 0.000 2.419 312 S HA -0.169 4.265 4.470 -0.060 0.000 0.233 312 S C 1.988 176.612 174.600 0.042 0.000 1.016 312 S CA 0.584 58.809 58.200 0.042 0.000 0.974 312 S CB -0.652 62.574 63.200 0.043 0.000 0.786 312 S HN 0.330 nan 8.310 nan 0.000 0.492 313 L N 1.582 122.862 121.223 0.094 0.000 2.089 313 L HA -0.089 4.215 4.340 -0.060 0.000 0.213 313 L C 2.022 178.830 176.870 -0.103 0.000 1.079 313 L CA 1.829 56.730 54.840 0.103 0.000 0.758 313 L CB -1.039 41.113 42.059 0.155 0.000 0.891 313 L HN 0.410 nan 8.230 nan 0.000 0.433 314 L N -0.461 120.695 121.223 -0.111 0.000 2.291 314 L HA -0.153 4.151 4.340 -0.060 0.000 0.214 314 L C 2.525 179.325 176.870 -0.118 0.000 1.120 314 L CA 1.334 56.062 54.840 -0.187 0.000 0.799 314 L CB -0.821 41.165 42.059 -0.122 0.000 0.925 314 L HN 0.380 nan 8.230 nan 0.000 0.446 315 T N -3.203 111.314 114.554 -0.060 0.000 2.904 315 T HA -0.084 4.230 4.350 -0.060 0.000 0.267 315 T C 2.058 176.751 174.700 -0.011 0.000 1.059 315 T CA 0.425 62.505 62.100 -0.033 0.000 1.137 315 T CB -0.102 68.749 68.868 -0.028 0.000 0.879 315 T HN 0.179 nan 8.240 nan 0.000 0.467 316 R N 1.182 121.683 120.500 0.001 0.000 2.057 316 R HA 0.262 4.566 4.340 -0.060 0.000 0.229 316 R C 0.833 177.277 176.300 0.241 0.000 1.136 316 R CA 0.822 56.974 56.100 0.087 0.000 0.952 316 R CB -0.557 29.802 30.300 0.099 0.000 0.848 316 R HN 0.658 nan 8.270 nan 0.000 0.430 317 F N -1.266 118.739 119.950 0.093 0.000 2.662 317 F HA 0.563 5.055 4.527 -0.060 0.000 0.312 317 F C -1.743 174.118 175.800 0.101 0.000 1.113 317 F CA -1.573 56.489 58.000 0.103 0.000 0.951 317 F CB 1.253 40.349 39.000 0.159 0.000 1.344 317 F HN -0.313 nan 8.300 nan 0.000 0.462 318 Q N 2.974 122.803 119.800 0.048 0.000 2.330 318 Q HA 0.542 4.846 4.340 -0.060 0.000 0.269 318 Q C -2.654 173.424 176.000 0.130 0.000 1.022 318 Q CA -1.857 53.896 55.803 -0.083 0.000 0.796 318 Q CB 2.102 30.827 28.738 -0.023 0.000 1.271 318 Q HN 0.471 nan 8.270 nan 0.000 0.450 319 P HA 0.130 nan 4.420 nan 0.000 0.276 319 P C -0.464 176.892 177.300 0.093 0.000 1.261 319 P CA -0.279 62.947 63.100 0.210 0.000 0.800 319 P CB 1.163 32.977 31.700 0.190 0.000 1.066 320 D N -0.795 119.662 120.400 0.096 0.000 2.234 320 D HA -0.026 4.578 4.640 -0.060 0.000 0.205 320 D C 0.745 177.058 176.300 0.021 0.000 0.962 320 D CA 1.491 55.521 54.000 0.050 0.000 0.855 320 D CB 0.610 41.443 40.800 0.056 0.000 0.951 320 D HN 0.375 nan 8.370 nan 0.000 0.500 321 K N 0.259 120.673 120.400 0.024 0.000 2.527 321 K HA 0.456 4.740 4.320 -0.060 0.000 0.260 321 K C -1.751 174.831 176.600 -0.030 0.000 0.937 321 K CA -0.557 55.725 56.287 -0.008 0.000 0.826 321 K CB 2.109 34.617 32.500 0.015 0.000 1.359 321 K HN -0.206 nan 8.250 nan 0.000 0.434 322 I N 3.193 123.706 120.570 -0.094 0.000 2.474 322 I HA 0.332 4.466 4.170 -0.060 0.000 0.294 322 I C -0.733 175.341 176.117 -0.072 0.000 1.005 322 I CA -0.848 60.364 61.300 -0.146 0.000 1.113 322 I CB 2.008 39.763 38.000 -0.409 0.000 1.289 322 I HN 0.422 nan 8.210 nan 0.000 0.436 323 K N 5.889 126.296 120.400 0.010 0.000 2.425 323 K HA 0.449 4.733 4.320 -0.060 0.000 0.259 323 K C -1.047 175.614 176.600 0.101 0.000 0.978 323 K CA -0.708 55.604 56.287 0.041 0.000 0.883 323 K CB 2.184 34.718 32.500 0.056 0.000 1.110 323 K HN 0.256 nan 8.250 nan 0.000 0.436 324 V N 3.093 123.057 119.914 0.084 0.000 2.446 324 V HA -0.049 4.035 4.120 -0.060 0.000 0.276 324 V C 0.386 176.540 176.094 0.100 0.000 1.030 324 V CA -0.164 62.217 62.300 0.134 0.000 1.033 324 V CB 0.462 32.344 31.823 0.098 0.000 0.993 324 V HN 0.707 nan 8.190 nan 0.000 0.477 325 D N 4.352 124.809 120.400 0.096 0.000 2.449 325 D HA 0.203 4.807 4.640 -0.060 0.000 0.236 325 D C 1.233 177.553 176.300 0.032 0.000 1.149 325 D CA 0.647 54.675 54.000 0.046 0.000 0.878 325 D CB 1.370 42.176 40.800 0.010 0.000 1.198 325 D HN 0.621 nan 8.370 nan 0.000 0.446 326 A N 2.998 125.827 122.820 0.016 0.000 2.032 326 A HA -0.225 4.059 4.320 -0.060 0.000 0.221 326 A C 1.899 179.487 177.584 0.006 0.000 1.165 326 A CA 1.607 53.649 52.037 0.008 0.000 0.645 326 A CB -0.525 18.462 19.000 -0.022 0.000 0.807 326 A HN 0.681 nan 8.150 nan 0.000 0.453 327 E N -0.466 119.729 120.200 -0.007 0.000 2.274 327 E HA 0.022 4.336 4.350 -0.060 0.000 0.194 327 E C 1.736 178.328 176.600 -0.013 0.000 0.996 327 E CA 0.534 56.923 56.400 -0.018 0.000 0.840 327 E CB -0.213 29.465 29.700 -0.037 0.000 0.772 327 E HN 0.666 nan 8.360 nan 0.000 0.491 328 L N -0.956 120.268 121.223 0.001 0.000 2.270 328 L HA -0.033 4.271 4.340 -0.060 0.000 0.210 328 L C 1.941 178.831 176.870 0.033 0.000 1.104 328 L CA 0.219 55.065 54.840 0.011 0.000 0.804 328 L CB 0.071 42.147 42.059 0.029 0.000 0.937 328 L HN 0.045 nan 8.230 nan 0.000 0.450 329 V N -0.566 119.379 119.914 0.051 0.000 2.453 329 V HA -0.132 3.952 4.120 -0.060 0.000 0.247 329 V C 1.521 177.658 176.094 0.072 0.000 1.048 329 V CA 0.662 63.012 62.300 0.084 0.000 1.049 329 V CB -0.484 31.401 31.823 0.104 0.000 0.672 329 V HN 0.332 nan 8.190 nan 0.000 0.457 330 R N 1.080 121.604 120.500 0.040 0.000 2.421 330 R HA -0.013 4.291 4.340 -0.060 0.000 0.305 330 R C 0.045 176.359 176.300 0.023 0.000 1.039 330 R CA 0.284 56.406 56.100 0.037 0.000 1.003 330 R CB -0.183 30.125 30.300 0.012 0.000 0.959 330 R HN 0.410 nan 8.270 nan 0.000 0.427 331 D N 3.175 123.618 120.400 0.072 0.000 2.772 331 D HA -0.262 4.342 4.640 -0.060 0.000 0.233 331 D C 0.722 176.931 176.300 -0.152 0.000 1.143 331 D CA 1.046 55.039 54.000 -0.010 0.000 0.700 331 D CB -1.134 39.604 40.800 -0.105 0.000 1.076 331 D HN 0.702 nan 8.370 nan 0.000 0.430 332 I N 0.454 121.008 120.570 -0.026 0.000 2.454 332 I HA -0.291 3.843 4.170 -0.060 0.000 0.254 332 I C 2.493 178.382 176.117 -0.379 0.000 1.156 332 I CA 1.298 62.530 61.300 -0.113 0.000 1.433 332 I CB 0.045 38.065 38.000 0.033 0.000 1.082 332 I HN 0.316 nan 8.210 nan 0.000 0.432 333 H N 1.489 120.220 119.070 -0.564 0.000 2.456 333 H HA -0.154 4.369 4.556 -0.054 0.000 0.296 333 H C 1.791 176.525 175.328 -0.991 0.000 1.079 333 H CA 1.924 57.210 56.048 -1.271 0.000 1.322 333 H CB -0.854 28.485 29.762 -0.705 0.000 1.388 333 H HN 0.609 nan 8.280 nan 0.000 0.538 334 I N -1.571 118.413 120.570 -0.975 0.000 4.082 334 I HA 0.292 4.426 4.170 -0.060 0.000 0.337 334 I C 0.481 176.361 176.117 -0.395 0.000 1.352 334 I CA -0.322 60.605 61.300 -0.620 0.000 1.097 334 I CB 0.644 38.301 38.000 -0.573 0.000 1.048 334 I HN 0.031 nan 8.210 nan 0.000 0.393 335 S N 1.554 117.020 115.700 -0.390 0.000 2.532 335 S HA 0.531 4.965 4.470 -0.060 0.000 0.318 335 S C 1.307 175.761 174.600 -0.243 0.000 1.083 335 S CA -0.171 57.877 58.200 -0.254 0.000 1.131 335 S CB 0.963 64.043 63.200 -0.201 0.000 0.973 335 S HN 0.452 nan 8.310 nan 0.000 0.468 336 G N 3.468 112.144 108.800 -0.207 0.000 2.442 336 G HA2 -0.194 3.730 3.960 -0.060 0.000 0.219 336 G HA3 -0.194 3.730 3.960 -0.060 0.000 0.219 336 G C 1.250 176.030 174.900 -0.200 0.000 1.141 336 G CA 1.582 46.555 45.100 -0.213 0.000 0.763 336 G HN 0.675 nan 8.290 nan 0.000 0.554 337 T N 0.804 115.274 114.554 -0.140 0.000 2.674 337 T HA -0.083 4.231 4.350 -0.060 0.000 0.265 337 T C 2.345 176.990 174.700 -0.092 0.000 1.039 337 T CA 1.502 63.541 62.100 -0.101 0.000 1.150 337 T CB -0.186 68.634 68.868 -0.080 0.000 0.864 337 T HN 0.323 nan 8.240 nan 0.000 0.427 338 K N 0.880 121.221 120.400 -0.099 0.000 2.097 338 K HA -0.105 4.179 4.320 -0.060 0.000 0.206 338 K C 2.659 179.228 176.600 -0.052 0.000 1.049 338 K CA 1.192 57.440 56.287 -0.065 0.000 0.933 338 K CB -0.162 32.296 32.500 -0.070 0.000 0.717 338 K HN 0.426 nan 8.250 nan 0.000 0.442 339 Q N 0.198 119.930 119.800 -0.113 0.000 2.061 339 Q HA -0.168 4.136 4.340 -0.060 0.000 0.204 339 Q C 2.236 178.184 176.000 -0.086 0.000 0.984 339 Q CA 1.705 57.446 55.803 -0.103 0.000 0.846 339 Q CB -0.217 28.361 28.738 -0.267 0.000 0.902 339 Q HN 0.364 nan 8.270 nan 0.000 0.421 340 A N 0.653 123.368 122.820 -0.176 0.000 1.902 340 A HA -0.168 4.116 4.320 -0.060 0.000 0.217 340 A C 2.032 179.651 177.584 0.058 0.000 1.181 340 A CA 1.163 53.178 52.037 -0.036 0.000 0.623 340 A CB -0.614 18.352 19.000 -0.056 0.000 0.818 340 A HN 0.309 nan 8.150 nan 0.000 0.443 341 I N -0.574 120.012 120.570 0.027 0.000 2.179 341 I HA -0.206 3.928 4.170 -0.060 0.000 0.242 341 I C 2.357 178.525 176.117 0.084 0.000 1.088 341 I CA 1.149 62.481 61.300 0.053 0.000 1.357 341 I CB -0.341 37.676 38.000 0.030 0.000 1.051 341 I HN 0.148 nan 8.210 nan 0.000 0.409 342 V N 1.038 121.002 119.914 0.083 0.000 2.343 342 V HA -0.291 3.793 4.120 -0.060 0.000 0.247 342 V C 2.726 178.885 176.094 0.109 0.000 1.051 342 V CA 1.966 64.326 62.300 0.100 0.000 1.036 342 V CB -1.018 30.866 31.823 0.101 0.000 0.654 342 V HN 0.499 nan 8.190 nan 0.000 0.451 343 A N -0.824 122.084 122.820 0.147 0.000 1.940 343 A HA -0.260 4.024 4.320 -0.060 0.000 0.219 343 A C 2.551 180.201 177.584 0.109 0.000 1.176 343 A CA 2.346 54.479 52.037 0.160 0.000 0.631 343 A CB -0.752 18.421 19.000 0.287 0.000 0.814 343 A HN 0.479 nan 8.150 nan 0.000 0.446 344 S N -0.873 114.892 115.700 0.109 0.000 2.368 344 S HA -0.103 4.331 4.470 -0.060 0.000 0.224 344 S C 1.912 176.550 174.600 0.064 0.000 1.029 344 S CA 1.422 59.671 58.200 0.083 0.000 0.988 344 S CB -0.441 62.811 63.200 0.086 0.000 0.838 344 S HN 0.304 nan 8.310 nan 0.000 0.462 345 V N 1.478 121.438 119.914 0.077 0.000 2.295 345 V HA -0.138 3.946 4.120 -0.060 0.000 0.246 345 V C 2.442 178.531 176.094 -0.008 0.000 1.049 345 V CA 1.815 64.144 62.300 0.049 0.000 1.024 345 V CB -0.754 31.125 31.823 0.094 0.000 0.648 345 V HN 0.390 nan 8.190 nan 0.000 0.447 346 V N -0.048 119.871 119.914 0.008 0.000 2.255 346 V HA -0.306 3.778 4.120 -0.060 0.000 0.247 346 V C 2.636 178.720 176.094 -0.017 0.000 1.051 346 V CA 2.499 64.791 62.300 -0.014 0.000 1.018 346 V CB -0.771 31.055 31.823 0.005 0.000 0.641 346 V HN 0.454 nan 8.190 nan 0.000 0.445 347 R N -0.258 120.243 120.500 0.001 0.000 2.081 347 R HA -0.157 4.147 4.340 -0.060 0.000 0.235 347 R C 2.313 178.605 176.300 -0.014 0.000 1.131 347 R CA 2.195 58.292 56.100 -0.004 0.000 0.960 347 R CB -1.585 28.719 30.300 0.008 0.000 0.856 347 R HN 0.592 nan 8.270 nan 0.000 0.436 348 C N -0.732 118.561 119.300 -0.012 0.000 2.429 348 C HA -0.137 4.287 4.460 -0.060 0.000 0.277 348 C C 2.816 177.778 174.990 -0.047 0.000 1.262 348 C CA 1.151 60.155 59.018 -0.023 0.000 1.733 348 C CB -1.245 26.486 27.740 -0.015 0.000 2.010 348 C HN 0.718 nan 8.230 nan 0.000 0.483 349 C N 0.158 119.417 119.300 -0.068 0.000 2.425 349 C HA -0.097 4.327 4.460 -0.060 0.000 0.277 349 C C 2.559 177.513 174.990 -0.060 0.000 1.280 349 C CA 1.513 60.479 59.018 -0.086 0.000 1.744 349 C CB -1.585 26.086 27.740 -0.115 0.000 1.989 349 C HN 0.758 nan 8.230 nan 0.000 0.491 350 E N 1.111 121.284 120.200 -0.046 0.000 2.038 350 E HA -0.249 4.065 4.350 -0.060 0.000 0.195 350 E C 1.437 178.019 176.600 -0.030 0.000 1.000 350 E CA 1.740 58.119 56.400 -0.035 0.000 0.803 350 E CB -0.132 29.551 29.700 -0.028 0.000 0.750 350 E HN 0.540 nan 8.360 nan 0.000 0.448 351 D N 0.307 120.691 120.400 -0.027 0.000 2.144 351 D HA -0.135 4.469 4.640 -0.060 0.000 0.199 351 D C 1.951 178.236 176.300 -0.025 0.000 0.984 351 D CA 0.864 54.850 54.000 -0.023 0.000 0.834 351 D CB -0.083 40.706 40.800 -0.019 0.000 0.955 351 D HN 0.300 nan 8.370 nan 0.000 0.465 352 L N -0.585 120.618 121.223 -0.034 0.000 2.492 352 L HA 0.160 4.464 4.340 -0.060 0.000 0.223 352 L C 1.293 178.144 176.870 -0.032 0.000 1.132 352 L CA 0.377 55.196 54.840 -0.036 0.000 0.850 352 L CB -0.120 41.908 42.059 -0.052 0.000 0.966 352 L HN 0.092 nan 8.230 nan 0.000 0.454 353 G N 1.389 110.170 108.800 -0.032 0.000 2.182 353 G HA2 -0.271 3.653 3.960 -0.060 0.000 0.248 353 G HA3 -0.271 3.653 3.960 -0.060 0.000 0.248 353 G C -0.007 174.875 174.900 -0.031 0.000 1.042 353 G CA -0.152 44.932 45.100 -0.027 0.000 0.775 353 G HN 0.296 nan 8.290 nan 0.000 0.501 354 I N 1.177 121.719 120.570 -0.048 0.000 2.354 354 I HA 0.289 4.423 4.170 -0.060 0.000 0.292 354 I C 0.866 176.945 176.117 -0.063 0.000 0.989 354 I CA -0.720 60.545 61.300 -0.059 0.000 1.188 354 I CB 1.602 39.544 38.000 -0.095 0.000 1.342 354 I HN 0.025 nan 8.210 nan 0.000 0.457 355 T N 5.654 120.178 114.554 -0.049 0.000 2.916 355 T HA 0.253 4.567 4.350 -0.060 0.000 0.303 355 T C -0.032 174.622 174.700 -0.076 0.000 1.025 355 T CA -0.211 61.858 62.100 -0.052 0.000 1.142 355 T CB 0.869 69.719 68.868 -0.031 0.000 0.947 355 T HN 0.220 nan 8.240 nan 0.000 0.544 356 V N 4.179 124.038 119.914 -0.090 0.000 2.495 356 V HA 0.501 4.585 4.120 -0.060 0.000 0.298 356 V C -0.205 175.812 176.094 -0.129 0.000 1.031 356 V CA -0.733 61.501 62.300 -0.110 0.000 0.871 356 V CB 1.904 33.659 31.823 -0.114 0.000 0.988 356 V HN 0.673 nan 8.190 nan 0.000 0.432 357 V N 3.495 123.344 119.914 -0.108 0.000 2.540 357 V HA 0.753 4.837 4.120 -0.060 0.000 0.302 357 V C 0.308 176.347 176.094 -0.092 0.000 1.035 357 V CA -0.688 61.538 62.300 -0.123 0.000 0.873 357 V CB 1.904 33.692 31.823 -0.059 0.000 0.992 357 V HN 0.983 nan 8.190 nan 0.000 0.428 358 A N 4.550 127.287 122.820 -0.139 0.000 2.276 358 A HA 0.694 4.978 4.320 -0.060 0.000 0.300 358 A C 0.154 177.787 177.584 0.082 0.000 1.235 358 A CA -0.495 51.537 52.037 -0.009 0.000 0.867 358 A CB 0.231 19.242 19.000 0.019 0.000 1.137 358 A HN 0.937 nan 8.150 nan 0.000 0.527 359 E N 1.594 121.840 120.200 0.078 0.000 2.222 359 E HA 0.620 4.933 4.350 -0.060 0.000 0.267 359 E C 0.508 177.138 176.600 0.050 0.000 0.963 359 E CA -0.732 55.709 56.400 0.070 0.000 0.837 359 E CB 1.100 30.825 29.700 0.041 0.000 1.183 359 E HN 1.510 nan 8.360 nan 0.000 0.403 360 G N 0.479 109.271 108.800 -0.014 0.000 2.198 360 G HA2 -0.242 3.682 3.960 -0.060 0.000 0.257 360 G HA3 -0.242 3.682 3.960 -0.060 0.000 0.257 360 G C -0.049 174.831 174.900 -0.034 0.000 1.042 360 G CA 0.119 45.160 45.100 -0.098 0.000 0.791 360 G HN 0.372 nan 8.290 nan 0.000 0.502 361 V N 0.017 119.968 119.914 0.061 0.000 2.405 361 V HA 0.322 4.406 4.120 -0.060 0.000 0.264 361 V C 1.100 177.185 176.094 -0.015 0.000 1.048 361 V CA 0.722 63.095 62.300 0.123 0.000 0.966 361 V CB 1.160 33.196 31.823 0.356 0.000 1.015 361 V HN 0.561 nan 8.190 nan 0.000 0.477 362 E N 2.143 122.327 120.200 -0.027 0.000 2.465 362 E HA 0.112 4.426 4.350 -0.060 0.000 0.209 362 E C 0.595 177.153 176.600 -0.070 0.000 0.951 362 E CA 0.302 56.676 56.400 -0.043 0.000 0.997 362 E CB 1.126 30.824 29.700 -0.002 0.000 1.025 362 E HN 0.826 nan 8.360 nan 0.000 0.500 363 T N -2.912 111.608 114.554 -0.056 0.000 2.896 363 T HA 0.374 4.688 4.350 -0.060 0.000 0.297 363 T C 0.830 175.522 174.700 -0.012 0.000 1.108 363 T CA -0.744 61.326 62.100 -0.051 0.000 1.004 363 T CB 1.425 70.272 68.868 -0.035 0.000 1.159 363 T HN -0.107 nan 8.240 nan 0.000 0.499 364 L N 0.563 121.791 121.223 0.008 0.000 2.079 364 L HA -0.087 4.217 4.340 -0.060 0.000 0.210 364 L C 2.840 179.832 176.870 0.203 0.000 1.081 364 L CA 1.623 56.546 54.840 0.137 0.000 0.752 364 L CB -0.595 41.556 42.059 0.154 0.000 0.896 364 L HN 0.818 nan 8.230 nan 0.000 0.433 365 E N 0.059 120.331 120.200 0.119 0.000 2.049 365 E HA -0.274 4.040 4.350 -0.060 0.000 0.198 365 E C 2.114 178.872 176.600 0.264 0.000 1.007 365 E CA 1.721 58.211 56.400 0.150 0.000 0.809 365 E CB -0.095 29.530 29.700 -0.124 0.000 0.749 365 E HN 0.486 nan 8.360 nan 0.000 0.450 366 E N -0.189 120.114 120.200 0.172 0.000 2.058 366 E HA -0.226 4.088 4.350 -0.060 0.000 0.194 366 E C 1.737 178.523 176.600 0.309 0.000 0.997 366 E CA 1.231 57.776 56.400 0.242 0.000 0.801 366 E CB -0.255 29.554 29.700 0.182 0.000 0.746 366 E HN 0.369 nan 8.360 nan 0.000 0.450 367 W N 1.040 122.372 121.300 0.053 0.000 2.335 367 W HA -0.257 4.367 4.660 -0.060 0.000 0.311 367 W C 2.121 178.625 176.519 -0.024 0.000 1.213 367 W CA 1.162 58.474 57.345 -0.054 0.000 1.274 367 W CB -0.679 28.647 29.460 -0.224 0.000 1.148 367 W HN 0.057 nan 8.180 nan 0.000 0.498 368 C N -0.662 118.497 119.300 -0.235 0.000 2.432 368 C HA -0.197 4.227 4.460 -0.060 0.000 0.277 368 C C 2.356 177.172 174.990 -0.291 0.000 1.249 368 C CA 1.197 59.913 59.018 -0.503 0.000 1.725 368 C CB -1.851 25.721 27.740 -0.280 0.000 2.028 368 C HN 0.542 nan 8.230 nan 0.000 0.477 369 W N 0.730 121.993 121.300 -0.061 0.000 2.418 369 W HA 0.059 4.689 4.660 -0.050 0.000 0.292 369 W C 2.335 178.883 176.519 0.047 0.000 1.213 369 W CA 0.540 57.901 57.345 0.026 0.000 1.283 369 W CB -0.579 28.939 29.460 0.097 0.000 1.119 369 W HN 0.232 nan 8.180 nan 0.000 0.542 370 L N -0.223 121.178 121.223 0.296 0.000 2.056 370 L HA -0.242 4.061 4.340 -0.060 0.000 0.207 370 L C 2.561 179.543 176.870 0.186 0.000 1.078 370 L CA 1.528 56.535 54.840 0.277 0.000 0.749 370 L CB -0.909 41.415 42.059 0.442 0.000 0.901 370 L HN 0.044 nan 8.230 nan 0.000 0.433 371 Q N 0.006 119.837 119.800 0.053 0.000 2.124 371 Q HA -0.208 4.096 4.340 -0.060 0.000 0.202 371 Q C 2.288 178.246 176.000 -0.071 0.000 0.977 371 Q CA 1.965 57.732 55.803 -0.059 0.000 0.850 371 Q CB 0.027 28.492 28.738 -0.454 0.000 0.901 371 Q HN 0.576 nan 8.270 nan 0.000 0.429 372 S N -0.673 114.975 115.700 -0.085 0.000 2.447 372 S HA -0.091 4.343 4.470 -0.060 0.000 0.233 372 S C 1.638 176.257 174.600 0.031 0.000 1.006 372 S CA 0.893 59.054 58.200 -0.066 0.000 0.957 372 S CB -0.162 62.955 63.200 -0.138 0.000 0.773 372 S HN 0.392 nan 8.310 nan 0.000 0.507 373 V N -2.548 117.430 119.914 0.106 0.000 3.596 373 V HA 0.734 4.818 4.120 -0.060 0.000 0.289 373 V C 1.319 177.454 176.094 0.069 0.000 1.336 373 V CA 0.093 62.472 62.300 0.133 0.000 1.137 373 V CB -0.769 31.195 31.823 0.234 0.000 0.966 373 V HN 0.726 nan 8.190 nan 0.000 0.428 374 G N 0.497 109.317 108.800 0.034 0.000 2.168 374 G HA2 -0.155 3.769 3.960 -0.060 0.000 0.197 374 G HA3 -0.155 3.769 3.960 -0.060 0.000 0.197 374 G C -0.152 174.739 174.900 -0.014 0.000 0.997 374 G CA -0.060 45.043 45.100 0.006 0.000 0.658 374 G HN 0.410 nan 8.290 nan 0.000 0.513 375 I N 1.008 121.569 120.570 -0.016 0.000 2.496 375 I HA 0.318 4.452 4.170 -0.060 0.000 0.285 375 I C 1.312 177.342 176.117 -0.146 0.000 1.080 375 I CA 0.046 61.258 61.300 -0.147 0.000 1.404 375 I CB 1.130 38.985 38.000 -0.241 0.000 1.403 375 I HN 0.061 nan 8.210 nan 0.000 0.539 376 R N 4.973 125.343 120.500 -0.217 0.000 2.394 376 R HA 0.384 4.688 4.340 -0.060 0.000 0.220 376 R C -0.097 176.133 176.300 -0.116 0.000 0.887 376 R CA 0.147 56.225 56.100 -0.035 0.000 1.034 376 R CB 0.486 30.791 30.300 0.007 0.000 1.179 376 R HN 0.454 nan 8.270 nan 0.000 0.561 377 L N 1.104 122.063 121.223 -0.440 0.000 2.329 377 L HA 0.529 4.833 4.340 -0.060 0.000 0.279 377 L C -0.972 175.551 176.870 -0.578 0.000 1.014 377 L CA -0.644 54.018 54.840 -0.297 0.000 0.814 377 L CB 1.384 43.349 42.059 -0.157 0.000 1.257 377 L HN -0.209 nan 8.230 nan 0.000 0.424 378 F N 0.996 120.916 119.950 -0.051 0.000 2.578 378 F HA 0.479 4.969 4.527 -0.061 0.000 0.311 378 F C -0.195 175.590 175.800 -0.025 0.000 1.094 378 F CA -0.593 57.402 58.000 -0.008 0.000 0.923 378 F CB 2.155 41.144 39.000 -0.017 0.000 1.230 378 F HN 0.350 nan 8.300 nan 0.000 0.450 379 Q N 1.779 121.727 119.800 0.248 0.000 2.310 379 Q HA 0.741 5.045 4.340 -0.060 0.000 0.270 379 Q C -0.816 175.308 176.000 0.207 0.000 1.025 379 Q CA -0.584 55.325 55.803 0.177 0.000 0.772 379 Q CB 2.257 31.049 28.738 0.091 0.000 1.253 379 Q HN 1.003 nan 8.270 nan 0.000 0.450 380 G N 1.426 110.365 108.800 0.232 0.000 2.355 380 G HA2 0.189 4.113 3.960 -0.060 0.000 0.296 380 G HA3 0.189 4.113 3.960 -0.060 0.000 0.296 380 G C -0.706 174.294 174.900 0.166 0.000 1.507 380 G CA -0.708 44.450 45.100 0.097 0.000 0.823 380 G HN 0.448 nan 8.290 nan 0.000 0.569 381 F N 0.092 120.041 119.950 -0.000 0.000 2.333 381 F HA 0.044 4.536 4.527 -0.059 0.000 0.300 381 F C 2.587 178.290 175.800 -0.162 0.000 1.083 381 F CA 0.585 58.552 58.000 -0.055 0.000 1.395 381 F CB -0.561 38.412 39.000 -0.044 0.000 1.056 381 F HN 0.321 nan 8.300 nan 0.000 0.529 382 L N -0.929 120.217 121.223 -0.128 0.000 2.079 382 L HA -0.219 4.085 4.340 -0.060 0.000 0.210 382 L C 1.856 178.361 176.870 -0.608 0.000 1.081 382 L CA 2.017 56.568 54.840 -0.482 0.000 0.752 382 L CB -0.650 40.896 42.059 -0.855 0.000 0.896 382 L HN -0.005 nan 8.230 nan 0.000 0.433 383 F N -2.430 117.432 119.950 -0.147 0.000 2.419 383 F HA 0.308 4.799 4.527 -0.061 0.000 0.283 383 F C 1.169 176.823 175.800 -0.244 0.000 1.044 383 F CA 0.318 58.149 58.000 -0.282 0.000 1.376 383 F CB -0.394 38.416 39.000 -0.316 0.000 1.131 383 F HN -0.071 nan 8.300 nan 0.000 0.585 384 S N -0.463 115.287 115.700 0.083 0.000 2.592 384 S HA 0.503 4.937 4.470 -0.060 0.000 0.275 384 S C -0.795 173.892 174.600 0.144 0.000 1.169 384 S CA -0.792 57.435 58.200 0.046 0.000 0.958 384 S CB 0.933 64.137 63.200 0.007 0.000 1.095 384 S HN 0.042 nan 8.310 nan 0.000 0.471 385 R N 2.606 123.157 120.500 0.085 0.000 2.500 385 R HA 0.470 4.774 4.340 -0.060 0.000 0.275 385 R C -2.514 173.851 176.300 0.108 0.000 1.051 385 R CA -1.871 54.281 56.100 0.087 0.000 1.088 385 R CB 0.199 30.402 30.300 -0.161 0.000 1.063 385 R HN 0.356 nan 8.270 nan 0.000 0.511 386 P HA -0.067 nan 4.420 nan 0.000 0.266 386 P C -0.816 176.532 177.300 0.081 0.000 1.195 386 P CA -0.096 63.088 63.100 0.139 0.000 0.768 386 P CB 0.485 32.280 31.700 0.158 0.000 0.838 387 C N 5.619 124.974 119.300 0.091 0.000 2.364 387 C HA 0.460 4.884 4.460 -0.060 0.000 0.324 387 C C -0.354 174.677 174.990 0.068 0.000 1.234 387 C CA -0.979 58.076 59.018 0.062 0.000 1.417 387 C CB -0.589 27.185 27.740 0.058 0.000 2.101 387 C HN 0.527 nan 8.230 nan 0.000 0.466 388 L N 7.569 128.825 121.223 0.056 0.000 2.477 388 L HA 0.285 4.589 4.340 -0.060 0.000 0.272 388 L C 0.887 177.795 176.870 0.063 0.000 1.157 388 L CA 1.161 56.039 54.840 0.063 0.000 0.889 388 L CB -0.249 41.844 42.059 0.055 0.000 1.158 388 L HN 0.863 nan 8.230 nan 0.000 0.473 389 N N 3.364 122.112 118.700 0.080 0.000 2.735 389 N HA -0.180 4.524 4.740 -0.060 0.000 0.248 389 N C 0.013 175.544 175.510 0.034 0.000 1.083 389 N CA 1.065 54.156 53.050 0.069 0.000 0.703 389 N CB -1.295 37.229 38.487 0.062 0.000 1.005 389 N HN 0.975 nan 8.380 nan 0.000 0.550 390 G N -1.054 107.759 108.800 0.021 0.000 2.441 390 G HA2 0.537 4.461 3.960 -0.060 0.000 0.294 390 G HA3 0.537 4.461 3.960 -0.060 0.000 0.294 390 G C -1.079 173.801 174.900 -0.032 0.000 1.393 390 G CA -0.911 44.181 45.100 -0.013 0.000 0.796 390 G HN 0.097 nan 8.290 nan 0.000 0.494 391 I N 1.462 121.996 120.570 -0.059 0.000 2.342 391 I HA 0.471 4.605 4.170 -0.060 0.000 0.291 391 I C 1.297 177.441 176.117 0.045 0.000 1.010 391 I CA -0.271 61.007 61.300 -0.036 0.000 1.308 391 I CB 1.414 39.356 38.000 -0.097 0.000 1.400 391 I HN 0.605 nan 8.210 nan 0.000 0.488 392 G N 4.673 113.528 108.800 0.092 0.000 2.588 392 G HA2 0.300 4.224 3.960 -0.060 0.000 0.281 392 G HA3 0.300 4.224 3.960 -0.060 0.000 0.281 392 G C -0.405 174.526 174.900 0.051 0.000 1.236 392 G CA -0.556 44.581 45.100 0.061 0.000 0.969 392 G HN 0.745 nan 8.290 nan 0.000 0.504 393 E N -1.089 119.120 120.200 0.014 0.000 2.354 393 E HA 0.347 4.660 4.350 -0.060 0.000 0.269 393 E C -0.867 175.691 176.600 -0.070 0.000 1.036 393 E CA -0.437 55.955 56.400 -0.012 0.000 0.876 393 E CB 1.124 30.811 29.700 -0.021 0.000 1.009 393 E HN 0.181 nan 8.360 nan 0.000 0.416 394 I N 2.434 122.918 120.570 -0.143 0.000 2.392 394 I HA 0.188 4.322 4.170 -0.060 0.000 0.295 394 I C -0.607 175.208 176.117 -0.504 0.000 0.985 394 I CA -0.553 60.520 61.300 -0.378 0.000 1.221 394 I CB 1.554 39.202 38.000 -0.586 0.000 1.366 394 I HN 0.644 nan 8.210 nan 0.000 0.467 395 C N 4.506 123.501 119.300 -0.509 0.000 2.329 395 C HA 0.508 4.932 4.460 -0.060 0.000 0.329 395 C C -0.714 173.991 174.990 -0.474 0.000 1.275 395 C CA -0.806 57.978 59.018 -0.389 0.000 1.726 395 C CB -0.071 27.540 27.740 -0.215 0.000 2.291 395 C HN 0.701 nan 8.230 nan 0.000 0.514 396 W N 3.469 124.778 121.300 0.016 0.000 2.606 396 W HA 0.466 5.090 4.660 -0.061 0.000 0.332 396 W C -2.139 174.340 176.519 -0.066 0.000 1.052 396 W CA -2.385 54.953 57.345 -0.012 0.000 1.223 396 W CB 0.679 30.138 29.460 -0.002 0.000 1.383 396 W HN 0.416 nan 8.180 nan 0.000 0.524 397 P HA 0.175 nan 4.420 nan 0.000 0.275 397 P C -0.775 176.712 177.300 0.312 0.000 1.227 397 P CA 0.055 63.151 63.100 -0.006 0.000 0.781 397 P CB 1.278 32.604 31.700 -0.622 0.000 0.906 398 V N -0.892 119.282 119.914 0.434 0.000 3.007 398 V HA 0.857 4.941 4.120 -0.060 0.000 0.311 398 V C -0.130 176.139 176.094 0.292 0.000 1.120 398 V CA -1.631 60.908 62.300 0.400 0.000 0.980 398 V CB 1.355 33.302 31.823 0.206 0.000 1.033 398 V HN 0.666 nan 8.190 nan 0.000 0.429 399 A N 2.779 125.581 122.820 -0.030 0.000 2.520 399 A HA 0.638 4.922 4.320 -0.060 0.000 0.235 399 A C 0.795 178.255 177.584 -0.206 0.000 1.065 399 A CA 0.709 52.492 52.037 -0.422 0.000 0.764 399 A CB -0.334 18.424 19.000 -0.404 0.000 1.002 399 A HN 1.300 nan 8.150 nan 0.000 0.502 400 R N 0.000 120.343 120.500 -0.262 0.000 2.786 400 R HA 0.000 4.304 4.340 -0.060 0.000 0.208 400 R CA 0.000 56.030 56.100 -0.117 0.000 0.921 400 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 400 R HN 0.000 nan 8.270 nan 0.000 0.535