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 3fvq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TAALHIGHLS KSFQNTPVLN DISLSLDPGE ILFIIGASGC GKTTLLRCLA DATA SEQUENCE GFEQPDSGEI SLSGKTIFSK NTNLPVRERR LGYLVQEGVL FPHLTVYRNI DATA SEQUENCE AYGLGNGKGR TAQERQRIEA MLELTGISEL AGRYPHELSG GQQQRAALAR DATA SEQUENCE ALAPDPELIL LDEPFSALDE QLRRQIREDM IAALRANGKS AVFVSHDREE DATA SEQUENCE ALQYADRIAV MKQGRILQTA SPHELYRQPA DLDAALFIGE GIVFPAALNA DATA SEQUENCE DGTADCRLGR LPVQSGAPAG TRGTLLIRPE QYSLHPHSAP AASIHAVVLK DATA SEQUENCE TTPKARHTEI SLRAGQTVLT LNLXXXXXLS DGISAVLHLD GPALFFPG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.026 0.000 1.109 2 T CA 0.000 62.119 62.100 0.031 0.000 1.349 2 T CB 0.000 nan 68.868 nan 0.000 0.612 3 A N 0.366 123.200 122.820 0.024 0.000 2.309 3 A HA 0.879 5.201 4.320 0.002 0.000 0.298 3 A C 0.696 178.296 177.584 0.026 0.000 1.165 3 A CA 0.347 52.397 52.037 0.022 0.000 0.821 3 A CB -0.043 18.966 19.000 0.017 0.000 1.102 3 A HN 2.124 nan 8.150 nan 0.000 0.500 4 A N 1.291 124.128 122.820 0.028 0.000 2.279 4 A HA 0.720 5.042 4.320 0.002 0.000 0.303 4 A C -0.629 176.978 177.584 0.039 0.000 1.108 4 A CA -0.365 51.694 52.037 0.036 0.000 0.830 4 A CB 0.677 19.698 19.000 0.036 0.000 1.106 4 A HN 1.597 nan 8.150 nan 0.000 0.493 5 L N 0.970 122.223 121.223 0.049 0.000 2.431 5 L HA 0.529 4.870 4.340 0.002 0.000 0.266 5 L C -0.873 176.052 176.870 0.092 0.000 0.978 5 L CA -0.187 54.683 54.840 0.050 0.000 0.822 5 L CB 2.050 44.117 42.059 0.014 0.000 1.310 5 L HN 0.860 nan 8.230 nan 0.000 0.409 6 H N 5.632 124.699 119.070 -0.005 0.000 2.744 6 H HA 0.520 5.077 4.556 0.002 0.000 0.339 6 H C -1.697 173.624 175.328 -0.012 0.000 1.004 6 H CA -0.557 55.485 56.048 -0.010 0.000 1.257 6 H CB 1.598 31.356 29.762 -0.007 0.000 1.552 6 H HN 0.665 nan 8.280 nan 0.000 0.522 7 I N 3.744 123.930 120.570 -0.641 0.000 2.404 7 I HA 0.387 4.558 4.170 0.002 0.000 0.293 7 I C 0.359 176.039 176.117 -0.728 0.000 0.992 7 I CA -0.768 60.245 61.300 -0.477 0.000 1.149 7 I CB 2.166 40.013 38.000 -0.254 0.000 1.315 7 I HN 0.692 nan 8.210 nan 0.000 0.446 8 G N 3.634 112.198 108.800 -0.392 0.000 2.737 8 G HA2 0.365 4.326 3.960 0.002 0.000 0.290 8 G HA3 0.365 4.326 3.960 0.002 0.000 0.290 8 G C -0.286 174.549 174.900 -0.109 0.000 1.482 8 G CA -0.325 44.614 45.100 -0.268 0.000 1.017 8 G HN 0.819 nan 8.290 nan 0.000 0.529 9 H N -0.055 119.003 119.070 -0.020 0.000 2.557 9 H HA -0.190 4.367 4.556 0.003 0.000 0.319 9 H C 0.323 175.645 175.328 -0.009 0.000 1.102 9 H CA 0.782 56.826 56.048 -0.006 0.000 1.126 9 H CB -0.893 28.878 29.762 0.016 0.000 1.498 9 H HN 0.469 nan 8.280 nan 0.000 0.411 10 L N 0.847 122.077 121.223 0.012 0.000 2.331 10 L HA 0.315 4.657 4.340 0.002 0.000 0.278 10 L C 0.173 177.023 176.870 -0.033 0.000 1.106 10 L CA 0.020 54.852 54.840 -0.013 0.000 0.824 10 L CB 0.773 42.789 42.059 -0.071 0.000 1.142 10 L HN 0.161 nan 8.230 nan 0.000 0.443 11 S N 3.225 118.900 115.700 -0.041 0.000 2.632 11 S HA 0.768 5.239 4.470 0.002 0.000 0.289 11 S C -1.434 173.092 174.600 -0.122 0.000 1.115 11 S CA -0.784 57.374 58.200 -0.069 0.000 0.889 11 S CB 2.126 65.302 63.200 -0.040 0.000 1.116 11 S HN 0.506 nan 8.310 nan 0.000 0.486 12 K N 0.863 121.166 120.400 -0.162 0.000 2.575 12 K HA 0.536 4.858 4.320 0.002 0.000 0.255 12 K C -1.738 174.680 176.600 -0.304 0.000 0.953 12 K CA -0.100 56.033 56.287 -0.256 0.000 0.840 12 K CB 1.300 33.600 32.500 -0.334 0.000 1.303 12 K HN 0.591 nan 8.250 nan 0.000 0.438 13 S N 3.290 118.812 115.700 -0.296 0.000 2.568 13 S HA 0.669 5.141 4.470 0.002 0.000 0.302 13 S C -0.892 173.502 174.600 -0.344 0.000 1.082 13 S CA -0.664 57.377 58.200 -0.264 0.000 1.009 13 S CB 0.588 63.726 63.200 -0.102 0.000 1.069 13 S HN 0.404 nan 8.310 nan 0.000 0.500 14 F N 1.640 121.586 119.950 -0.006 0.000 2.458 14 F HA 0.438 4.967 4.527 0.002 0.000 0.330 14 F C 1.251 177.051 175.800 -0.000 0.000 1.082 14 F CA -0.372 57.626 58.000 -0.003 0.000 0.995 14 F CB 0.969 39.967 39.000 -0.004 0.000 1.170 14 F HN 0.780 nan 8.300 nan 0.000 0.478 15 Q N 1.363 121.282 119.800 0.199 0.000 2.059 15 Q HA -0.410 3.931 4.340 0.002 0.000 0.424 15 Q C -0.226 175.819 176.000 0.075 0.000 0.752 15 Q CA 2.082 57.951 55.803 0.110 0.000 0.867 15 Q CB -0.808 27.990 28.738 0.100 0.000 3.364 15 Q HN 0.728 nan 8.270 nan 0.000 0.848 16 N N 0.049 118.784 118.700 0.060 0.000 2.453 16 N HA 0.247 4.988 4.740 0.002 0.000 0.270 16 N C -1.520 174.014 175.510 0.040 0.000 1.195 16 N CA 0.334 53.407 53.050 0.038 0.000 0.902 16 N CB 0.502 39.005 38.487 0.026 0.000 1.186 16 N HN 0.265 nan 8.380 nan 0.000 0.510 17 T N 2.913 117.507 114.554 0.067 0.000 2.853 17 T HA 0.297 4.648 4.350 0.002 0.000 0.317 17 T C -2.623 172.102 174.700 0.042 0.000 1.059 17 T CA -1.347 60.797 62.100 0.074 0.000 0.954 17 T CB 1.485 70.435 68.868 0.137 0.000 0.994 17 T HN 0.129 nan 8.240 nan 0.000 0.479 18 P HA 0.087 nan 4.420 nan 0.000 0.268 18 P C 0.662 177.946 177.300 -0.026 0.000 1.205 18 P CA -0.077 63.003 63.100 -0.033 0.000 0.771 18 P CB 1.170 32.857 31.700 -0.021 0.000 0.858 19 V N 0.651 120.518 119.914 -0.080 0.000 3.294 19 V HA 0.348 4.469 4.120 0.002 0.000 0.255 19 V C 0.193 176.247 176.094 -0.067 0.000 1.528 19 V CA 0.256 62.528 62.300 -0.046 0.000 1.086 19 V CB -0.098 31.721 31.823 -0.007 0.000 0.906 19 V HN 0.201 nan 8.190 nan 0.000 0.433 20 L N 2.476 123.635 121.223 -0.108 0.000 2.385 20 L HA 0.699 5.040 4.340 0.002 0.000 0.273 20 L C -1.218 175.608 176.870 -0.074 0.000 0.990 20 L CA -0.332 54.455 54.840 -0.088 0.000 0.821 20 L CB 2.206 44.199 42.059 -0.110 0.000 1.279 20 L HN 0.148 nan 8.230 nan 0.000 0.412 21 N N 2.783 121.453 118.700 -0.050 0.000 2.617 21 N HA 0.138 4.879 4.740 0.002 0.000 0.263 21 N C -0.912 174.590 175.510 -0.014 0.000 1.074 21 N CA -0.411 52.620 53.050 -0.031 0.000 0.841 21 N CB 1.526 39.998 38.487 -0.024 0.000 1.221 21 N HN 0.605 nan 8.380 nan 0.000 0.529 22 D N 1.347 121.749 120.400 0.003 0.000 2.705 22 D HA -0.167 4.474 4.640 0.002 0.000 0.240 22 D C -0.376 175.929 176.300 0.009 0.000 1.137 22 D CA 0.429 54.456 54.000 0.045 0.000 0.677 22 D CB -0.761 40.083 40.800 0.072 0.000 1.049 22 D HN 0.415 nan 8.370 nan 0.000 0.427 23 I N 0.942 121.491 120.570 -0.035 0.000 2.533 23 I HA 0.107 4.279 4.170 0.002 0.000 0.284 23 I C 0.923 176.962 176.117 -0.129 0.000 1.109 23 I CA 0.266 61.522 61.300 -0.074 0.000 1.412 23 I CB 0.964 38.913 38.000 -0.085 0.000 1.396 23 I HN 0.010 nan 8.210 nan 0.000 0.543 24 S N 6.818 122.423 115.700 -0.158 0.000 2.513 24 S HA 0.827 5.298 4.470 0.002 0.000 0.299 24 S C -0.811 173.687 174.600 -0.169 0.000 1.087 24 S CA -0.557 57.499 58.200 -0.239 0.000 1.012 24 S CB 2.459 65.477 63.200 -0.304 0.000 1.044 24 S HN 0.444 nan 8.310 nan 0.000 0.485 25 L N 2.164 123.267 121.223 -0.200 0.000 2.703 25 L HA 0.674 5.016 4.340 0.002 0.000 0.257 25 L C -1.194 175.605 176.870 -0.119 0.000 0.923 25 L CA 0.036 54.804 54.840 -0.120 0.000 0.936 25 L CB 1.696 43.696 42.059 -0.098 0.000 1.482 25 L HN 0.697 nan 8.230 nan 0.000 0.432 26 S N 4.370 120.049 115.700 -0.035 0.000 2.549 26 S HA 0.906 5.378 4.470 0.002 0.000 0.280 26 S C -1.956 172.663 174.600 0.031 0.000 1.109 26 S CA -0.550 57.660 58.200 0.017 0.000 0.905 26 S CB 1.698 64.942 63.200 0.073 0.000 1.081 26 S HN 0.897 nan 8.310 nan 0.000 0.477 27 L N 3.415 124.664 121.223 0.042 0.000 2.406 27 L HA 0.612 4.953 4.340 0.002 0.000 0.272 27 L C -1.337 175.563 176.870 0.050 0.000 0.980 27 L CA -0.207 54.660 54.840 0.045 0.000 0.831 27 L CB 1.794 43.874 42.059 0.035 0.000 1.253 27 L HN 0.693 nan 8.230 nan 0.000 0.406 28 D N 5.775 126.205 120.400 0.051 0.000 2.344 28 D HA 0.292 4.934 4.640 0.002 0.000 0.244 28 D C -2.424 173.904 176.300 0.046 0.000 1.134 28 D CA -1.405 52.622 54.000 0.046 0.000 0.930 28 D CB 0.599 41.426 40.800 0.044 0.000 1.175 28 D HN 0.310 nan 8.370 nan 0.000 0.437 29 P HA 0.061 nan 4.420 nan 0.000 0.260 29 P C 0.865 178.193 177.300 0.046 0.000 1.172 29 P CA 0.877 64.000 63.100 0.039 0.000 0.760 29 P CB 0.370 32.090 31.700 0.032 0.000 0.773 30 G N 1.820 110.651 108.800 0.051 0.000 2.184 30 G HA2 -0.306 3.655 3.960 0.002 0.000 0.264 30 G HA3 -0.306 3.655 3.960 0.002 0.000 0.264 30 G C 0.268 175.216 174.900 0.080 0.000 0.975 30 G CA 0.101 45.239 45.100 0.063 0.000 0.642 30 G HN 0.636 nan 8.290 nan 0.000 0.536 31 E N 0.453 120.700 120.200 0.079 0.000 2.383 31 E HA 0.378 4.729 4.350 0.002 0.000 0.264 31 E C 0.176 176.854 176.600 0.130 0.000 1.050 31 E CA -0.582 55.876 56.400 0.096 0.000 0.896 31 E CB 0.198 29.948 29.700 0.083 0.000 0.982 31 E HN 0.172 nan 8.360 nan 0.000 0.424 32 I N 5.808 126.482 120.570 0.173 0.000 2.354 32 I HA 0.203 4.374 4.170 0.002 0.000 0.286 32 I C -0.300 175.991 176.117 0.289 0.000 1.007 32 I CA -0.694 60.759 61.300 0.254 0.000 1.167 32 I CB 0.489 38.677 38.000 0.314 0.000 1.320 32 I HN 0.473 nan 8.210 nan 0.000 0.458 33 L N 7.159 128.534 121.223 0.254 0.000 2.317 33 L HA 0.619 4.961 4.340 0.002 0.000 0.281 33 L C -1.280 175.769 176.870 0.299 0.000 1.024 33 L CA 0.039 55.030 54.840 0.251 0.000 0.810 33 L CB 1.310 43.451 42.059 0.138 0.000 1.240 33 L HN 0.179 nan 8.230 nan 0.000 0.427 34 F N 5.171 125.207 119.950 0.144 0.000 2.443 34 F HA 0.558 5.087 4.527 0.004 0.000 0.335 34 F C 0.040 175.914 175.800 0.123 0.000 1.104 34 F CA -0.422 57.675 58.000 0.161 0.000 1.013 34 F CB 1.504 40.582 39.000 0.130 0.000 1.136 34 F HN 0.261 nan 8.300 nan 0.000 0.470 35 I N 5.607 126.315 120.570 0.229 0.000 2.362 35 I HA 0.490 4.662 4.170 0.002 0.000 0.289 35 I C -0.424 175.814 176.117 0.202 0.000 0.994 35 I CA -0.626 60.769 61.300 0.159 0.000 1.158 35 I CB 1.225 39.269 38.000 0.073 0.000 1.315 35 I HN 0.478 nan 8.210 nan 0.000 0.451 36 I N 2.642 123.325 120.570 0.188 0.000 3.042 36 I HA 1.063 5.235 4.170 0.002 0.000 0.310 36 I C -0.370 175.778 176.117 0.051 0.000 1.117 36 I CA -0.618 60.831 61.300 0.248 0.000 1.003 36 I CB 2.593 40.846 38.000 0.422 0.000 1.228 36 I HN 0.630 nan 8.210 nan 0.000 0.443 37 G N 1.630 110.460 108.800 0.049 0.000 2.361 37 G HA2 0.554 4.516 3.960 0.002 0.000 0.299 37 G HA3 0.554 4.516 3.960 0.002 0.000 0.299 37 G C -1.191 173.709 174.900 -0.000 0.000 1.544 37 G CA -0.336 44.536 45.100 -0.381 0.000 0.860 37 G HN 1.122 nan 8.290 nan 0.000 0.610 38 A N 0.430 123.213 122.820 -0.061 0.000 2.492 38 A HA 0.625 4.947 4.320 0.002 0.000 0.236 38 A C 1.290 178.924 177.584 0.084 0.000 1.078 38 A CA 1.001 53.148 52.037 0.183 0.000 0.773 38 A CB 0.256 19.341 19.000 0.142 0.000 1.023 38 A HN 2.190 nan 8.150 nan 0.000 0.504 39 S N 0.042 115.785 115.700 0.072 0.000 2.552 39 S HA 0.403 4.874 4.470 0.002 0.000 0.289 39 S C 1.405 176.018 174.600 0.022 0.000 1.304 39 S CA 1.078 59.294 58.200 0.026 0.000 1.063 39 S CB -0.258 62.942 63.200 0.001 0.000 0.848 39 S HN 2.495 nan 8.310 nan 0.000 0.499 40 G N 2.466 111.277 108.800 0.019 0.000 2.176 40 G HA2 -0.318 3.643 3.960 0.002 0.000 0.253 40 G HA3 -0.318 3.643 3.960 0.002 0.000 0.253 40 G C 1.082 175.993 174.900 0.019 0.000 0.979 40 G CA 0.544 45.657 45.100 0.021 0.000 0.641 40 G HN 1.691 nan 8.290 nan 0.000 0.530 41 C N -0.479 118.826 119.300 0.009 0.000 2.500 41 C HA 0.576 5.037 4.460 0.002 0.000 0.273 41 C C 2.237 177.222 174.990 -0.007 0.000 1.428 41 C CA 0.965 59.976 59.018 -0.011 0.000 1.766 41 C CB -0.771 26.942 27.740 -0.046 0.000 1.817 41 C HN 2.359 nan 8.230 nan 0.000 0.543 42 G N 0.539 109.345 108.800 0.011 0.000 2.164 42 G HA2 -0.171 3.790 3.960 0.002 0.000 0.154 42 G HA3 -0.171 3.790 3.960 0.002 0.000 0.154 42 G C 0.741 175.644 174.900 0.005 0.000 1.014 42 G CA 0.225 45.333 45.100 0.013 0.000 0.683 42 G HN 0.538 nan 8.290 nan 0.000 0.500 43 K N -0.122 120.286 120.400 0.013 0.000 2.032 43 K HA -0.059 4.263 4.320 0.002 0.000 0.209 43 K C 2.429 179.036 176.600 0.011 0.000 1.048 43 K CA 1.870 58.165 56.287 0.013 0.000 0.927 43 K CB -0.325 32.198 32.500 0.039 0.000 0.712 43 K HN 0.266 nan 8.250 nan 0.000 0.441 44 T N 0.765 115.338 114.554 0.031 0.000 2.904 44 T HA -0.076 4.275 4.350 0.002 0.000 0.267 44 T C 1.902 176.620 174.700 0.031 0.000 1.059 44 T CA 1.481 63.607 62.100 0.043 0.000 1.137 44 T CB -0.226 68.677 68.868 0.058 0.000 0.879 44 T HN 0.277 nan 8.240 nan 0.000 0.467 45 T N 2.568 117.148 114.554 0.043 0.000 2.746 45 T HA -0.042 4.309 4.350 0.002 0.000 0.267 45 T C 1.861 176.545 174.700 -0.028 0.000 1.039 45 T CA 0.751 62.881 62.100 0.051 0.000 1.142 45 T CB -0.444 68.471 68.868 0.079 0.000 0.866 45 T HN 0.113 nan 8.240 nan 0.000 0.444 46 L N 1.080 122.272 121.223 -0.051 0.000 1.970 46 L HA -0.063 4.278 4.340 0.002 0.000 0.212 46 L C 2.099 178.891 176.870 -0.131 0.000 1.071 46 L CA 1.677 56.462 54.840 -0.091 0.000 0.751 46 L CB -1.045 40.967 42.059 -0.077 0.000 0.889 46 L HN 0.113 nan 8.230 nan 0.000 0.432 47 L N -0.248 120.886 121.223 -0.148 0.000 2.013 47 L HA -0.233 4.108 4.340 0.002 0.000 0.212 47 L C 2.768 179.394 176.870 -0.407 0.000 1.073 47 L CA 1.843 56.505 54.840 -0.296 0.000 0.753 47 L CB -0.956 40.922 42.059 -0.302 0.000 0.890 47 L HN 0.298 nan 8.230 nan 0.000 0.432 48 R N -1.740 118.629 120.500 -0.217 0.000 2.096 48 R HA -0.164 4.177 4.340 0.002 0.000 0.235 48 R C 2.335 178.605 176.300 -0.050 0.000 1.127 48 R CA 1.627 57.694 56.100 -0.055 0.000 0.968 48 R CB -0.936 29.427 30.300 0.105 0.000 0.861 48 R HN 0.399 nan 8.270 nan 0.000 0.440 49 C N 0.793 120.029 119.300 -0.107 0.000 2.440 49 C HA -0.027 4.434 4.460 0.002 0.000 0.278 49 C C 2.629 177.513 174.990 -0.177 0.000 1.295 49 C CA 0.423 59.342 59.018 -0.165 0.000 1.738 49 C CB -0.903 26.708 27.740 -0.215 0.000 1.987 49 C HN 0.431 nan 8.230 nan 0.000 0.492 50 L N 1.206 122.325 121.223 -0.174 0.000 2.012 50 L HA -0.163 4.178 4.340 0.002 0.000 0.210 50 L C 2.794 179.582 176.870 -0.138 0.000 1.073 50 L CA 1.866 56.615 54.840 -0.152 0.000 0.748 50 L CB -0.842 41.119 42.059 -0.163 0.000 0.891 50 L HN 0.333 nan 8.230 nan 0.000 0.431 51 A N -0.784 121.932 122.820 -0.173 0.000 2.167 51 A HA 0.221 4.543 4.320 0.002 0.000 0.214 51 A C 1.817 179.312 177.584 -0.149 0.000 1.151 51 A CA 0.951 52.923 52.037 -0.107 0.000 0.735 51 A CB -0.334 18.645 19.000 -0.035 0.000 0.802 51 A HN 0.583 nan 8.150 nan 0.000 0.467 52 G N -2.230 106.486 108.800 -0.139 0.000 2.175 52 G HA2 -0.296 3.665 3.960 0.002 0.000 0.244 52 G HA3 -0.296 3.665 3.960 0.002 0.000 0.244 52 G C 0.588 175.355 174.900 -0.223 0.000 0.982 52 G CA 0.376 45.370 45.100 -0.177 0.000 0.641 52 G HN 0.431 nan 8.290 nan 0.000 0.527 53 F N 0.797 120.750 119.950 0.006 0.000 2.365 53 F HA 0.364 4.892 4.527 0.002 0.000 0.300 53 F C 1.516 177.331 175.800 0.026 0.000 1.090 53 F CA 1.457 59.481 58.000 0.041 0.000 1.408 53 F CB 0.350 39.407 39.000 0.095 0.000 1.060 53 F HN 0.288 nan 8.300 nan 0.000 0.534 54 E N -0.194 120.080 120.200 0.123 0.000 2.343 54 E HA 0.242 4.594 4.350 0.002 0.000 0.270 54 E C -1.206 175.353 176.600 -0.069 0.000 0.895 54 E CA -0.748 55.691 56.400 0.064 0.000 0.767 54 E CB 1.422 31.170 29.700 0.080 0.000 1.248 54 E HN 0.037 nan 8.360 nan 0.000 0.440 55 Q N 4.064 123.814 119.800 -0.084 0.000 2.348 55 Q HA 0.478 4.820 4.340 0.002 0.000 0.265 55 Q C -2.312 173.520 176.000 -0.280 0.000 0.998 55 Q CA -2.253 53.433 55.803 -0.195 0.000 0.831 55 Q CB 1.362 30.083 28.738 -0.029 0.000 1.251 55 Q HN 0.291 nan 8.270 nan 0.000 0.456 56 P HA 0.067 nan 4.420 nan 0.000 0.272 56 P C -0.477 176.724 177.300 -0.166 0.000 1.240 56 P CA -0.187 62.676 63.100 -0.395 0.000 0.791 56 P CB 0.806 32.185 31.700 -0.535 0.000 0.978 57 D N -1.356 118.999 120.400 -0.075 0.000 2.216 57 D HA 0.028 4.670 4.640 0.002 0.000 0.208 57 D C 0.669 177.028 176.300 0.099 0.000 0.960 57 D CA 1.355 55.364 54.000 0.016 0.000 0.861 57 D CB 0.256 41.040 40.800 -0.027 0.000 0.985 57 D HN 0.260 nan 8.370 nan 0.000 0.493 58 S N -1.686 114.070 115.700 0.093 0.000 2.607 58 S HA 0.594 5.066 4.470 0.002 0.000 0.273 58 S C -0.506 174.198 174.600 0.173 0.000 1.148 58 S CA 0.160 58.445 58.200 0.142 0.000 0.833 58 S CB 1.722 64.966 63.200 0.073 0.000 1.130 58 S HN 0.409 nan 8.310 nan 0.000 0.470 59 G N 1.603 110.519 108.800 0.193 0.000 2.655 59 G HA2 0.093 4.054 3.960 0.002 0.000 0.680 59 G HA3 0.093 4.054 3.960 0.002 0.000 0.680 59 G C -1.396 173.659 174.900 0.259 0.000 1.302 59 G CA -0.462 44.752 45.100 0.190 0.000 0.872 59 G HN 0.796 nan 8.290 nan 0.000 0.540 60 E N -1.027 119.291 120.200 0.197 0.000 2.222 60 E HA 0.686 5.037 4.350 0.002 0.000 0.267 60 E C -0.257 176.448 176.600 0.175 0.000 0.884 60 E CA -0.629 55.897 56.400 0.210 0.000 0.764 60 E CB 1.683 31.486 29.700 0.171 0.000 1.169 60 E HN 0.563 nan 8.360 nan 0.000 0.413 61 I N 2.673 123.372 120.570 0.215 0.000 2.389 61 I HA 0.341 4.512 4.170 0.002 0.000 0.288 61 I C -0.465 175.732 176.117 0.134 0.000 0.999 61 I CA -0.584 60.794 61.300 0.130 0.000 1.129 61 I CB 1.615 39.672 38.000 0.096 0.000 1.288 61 I HN 0.397 nan 8.210 nan 0.000 0.444 62 S N 7.459 123.242 115.700 0.138 0.000 2.536 62 S HA 0.753 5.224 4.470 0.002 0.000 0.298 62 S C -0.992 173.655 174.600 0.078 0.000 1.083 62 S CA -0.767 57.496 58.200 0.105 0.000 0.995 62 S CB 2.134 65.399 63.200 0.107 0.000 1.058 62 S HN 0.596 nan 8.310 nan 0.000 0.488 63 L N 2.846 124.099 121.223 0.050 0.000 2.381 63 L HA 0.400 4.741 4.340 0.002 0.000 0.274 63 L C 0.044 176.930 176.870 0.027 0.000 0.988 63 L CA -0.320 54.541 54.840 0.034 0.000 0.824 63 L CB 1.925 43.997 42.059 0.022 0.000 1.263 63 L HN 1.278 nan 8.230 nan 0.000 0.410 64 S N 2.029 117.745 115.700 0.027 0.000 3.425 64 S HA -0.234 4.238 4.470 0.002 0.000 0.377 64 S C 1.012 175.621 174.600 0.016 0.000 0.989 64 S CA 0.960 59.172 58.200 0.020 0.000 1.183 64 S CB -1.946 61.263 63.200 0.016 0.000 0.908 64 S HN 1.654 nan 8.310 nan 0.000 0.472 65 G N 0.028 108.838 108.800 0.017 0.000 2.217 65 G HA2 -0.332 3.629 3.960 0.002 0.000 0.246 65 G HA3 -0.332 3.629 3.960 0.002 0.000 0.246 65 G C -0.169 174.734 174.900 0.005 0.000 0.990 65 G CA 0.503 45.607 45.100 0.006 0.000 0.627 65 G HN 1.208 nan 8.290 nan 0.000 0.522 66 K N 1.274 121.682 120.400 0.013 0.000 2.240 66 K HA 0.550 4.871 4.320 0.002 0.000 0.271 66 K C 0.247 176.860 176.600 0.021 0.000 1.018 66 K CA 0.121 56.414 56.287 0.011 0.000 0.874 66 K CB 0.980 33.485 32.500 0.009 0.000 1.098 66 K HN 0.082 nan 8.250 nan 0.000 0.458 67 T N 5.262 119.826 114.554 0.016 0.000 2.792 67 T HA 0.076 4.427 4.350 0.002 0.000 0.286 67 T C 1.145 175.860 174.700 0.025 0.000 0.970 67 T CA -0.149 61.965 62.100 0.024 0.000 1.187 67 T CB -0.209 68.660 68.868 0.002 0.000 0.915 67 T HN 0.660 nan 8.240 nan 0.000 0.529 68 I N 3.050 123.653 120.570 0.055 0.000 3.939 68 I HA 0.534 4.706 4.170 0.002 0.000 0.313 68 I C -0.131 176.062 176.117 0.127 0.000 1.274 68 I CA -0.392 60.947 61.300 0.065 0.000 1.301 68 I CB 0.402 38.436 38.000 0.057 0.000 1.105 68 I HN 0.501 nan 8.210 nan 0.000 0.427 69 F N 2.436 122.382 119.950 -0.007 0.000 2.569 69 F HA 0.693 5.221 4.527 0.002 0.000 0.312 69 F C -0.471 175.330 175.800 0.002 0.000 1.109 69 F CA -0.164 57.831 58.000 -0.009 0.000 0.919 69 F CB 1.816 40.804 39.000 -0.019 0.000 1.211 69 F HN 0.226 nan 8.300 nan 0.000 0.446 70 S N 3.941 119.069 115.700 -0.954 0.000 2.683 70 S HA 0.335 4.807 4.470 0.002 0.000 0.269 70 S C -0.002 174.186 174.600 -0.687 0.000 1.165 70 S CA -0.998 56.847 58.200 -0.592 0.000 0.840 70 S CB 1.574 64.637 63.200 -0.228 0.000 1.169 70 S HN 0.660 nan 8.310 nan 0.000 0.490 71 K N 1.142 121.350 120.400 -0.321 0.000 2.160 71 K HA -0.173 4.148 4.320 0.002 0.000 0.206 71 K C 1.463 177.935 176.600 -0.213 0.000 1.047 71 K CA 2.164 58.319 56.287 -0.220 0.000 0.930 71 K CB -0.604 31.835 32.500 -0.102 0.000 0.720 71 K HN 0.784 nan 8.250 nan 0.000 0.450 72 N N -0.837 117.741 118.700 -0.204 0.000 2.205 72 N HA -0.009 4.732 4.740 0.002 0.000 0.201 72 N C -0.527 174.891 175.510 -0.154 0.000 1.128 72 N CA -0.151 52.812 53.050 -0.146 0.000 0.867 72 N CB 0.928 39.358 38.487 -0.095 0.000 0.996 72 N HN -0.218 nan 8.380 nan 0.000 0.503 73 T N -0.012 114.401 114.554 -0.235 0.000 2.909 73 T HA 0.363 4.714 4.350 0.002 0.000 0.299 73 T C -1.528 173.036 174.700 -0.226 0.000 1.073 73 T CA -0.807 61.187 62.100 -0.176 0.000 0.999 73 T CB 1.670 70.463 68.868 -0.125 0.000 1.098 73 T HN 0.140 nan 8.240 nan 0.000 0.477 74 N N 2.266 120.926 118.700 -0.067 0.000 2.946 74 N HA 0.142 4.883 4.740 0.002 0.000 0.213 74 N C -1.103 174.448 175.510 0.068 0.000 1.440 74 N CA -0.261 52.832 53.050 0.071 0.000 0.745 74 N CB 0.196 38.755 38.487 0.119 0.000 1.471 74 N HN 0.580 nan 8.380 nan 0.000 0.569 75 L N 2.368 123.625 121.223 0.056 0.000 2.490 75 L HA 0.252 4.594 4.340 0.002 0.000 0.274 75 L C -1.428 175.447 176.870 0.008 0.000 1.201 75 L CA -0.853 54.001 54.840 0.022 0.000 0.869 75 L CB 0.326 42.395 42.059 0.015 0.000 1.123 75 L HN 0.278 nan 8.230 nan 0.000 0.484 76 P HA 0.005 nan 4.420 nan 0.000 0.270 76 P C 1.051 178.306 177.300 -0.074 0.000 1.223 76 P CA -0.367 62.710 63.100 -0.038 0.000 0.785 76 P CB 0.926 32.610 31.700 -0.026 0.000 0.923 77 V N 3.292 123.117 119.914 -0.147 0.000 2.233 77 V HA -0.308 3.814 4.120 0.002 0.000 0.252 77 V C 2.615 178.645 176.094 -0.106 0.000 1.063 77 V CA 2.347 64.515 62.300 -0.220 0.000 1.032 77 V CB -1.325 30.246 31.823 -0.420 0.000 0.645 77 V HN 0.601 nan 8.190 nan 0.000 0.446 78 R N -0.242 120.220 120.500 -0.063 0.000 2.249 78 R HA -0.174 4.167 4.340 0.002 0.000 0.230 78 R C 2.032 178.328 176.300 -0.007 0.000 1.121 78 R CA 1.407 57.499 56.100 -0.012 0.000 0.997 78 R CB -0.289 30.015 30.300 0.006 0.000 0.867 78 R HN 0.640 nan 8.270 nan 0.000 0.465 79 E N 0.331 120.521 120.200 -0.017 0.000 2.447 79 E HA 0.033 4.384 4.350 0.002 0.000 0.195 79 E C -0.050 176.546 176.600 -0.006 0.000 1.028 79 E CA -0.102 56.293 56.400 -0.008 0.000 0.876 79 E CB 0.428 30.123 29.700 -0.008 0.000 0.885 79 E HN 0.208 nan 8.360 nan 0.000 0.500 80 R N 1.343 121.835 120.500 -0.013 0.000 2.267 80 R HA 0.241 4.582 4.340 0.002 0.000 0.319 80 R C -0.151 176.151 176.300 0.003 0.000 1.067 80 R CA -0.082 56.014 56.100 -0.008 0.000 0.936 80 R CB 0.642 30.928 30.300 -0.022 0.000 1.006 80 R HN -0.084 nan 8.270 nan 0.000 0.452 81 R N 4.705 125.209 120.500 0.007 0.000 3.701 81 R HA 0.184 4.525 4.340 0.002 0.000 0.210 81 R C -0.052 176.256 176.300 0.013 0.000 1.598 81 R CA 0.006 56.112 56.100 0.011 0.000 1.427 81 R CB -0.198 30.108 30.300 0.010 0.000 1.339 81 R HN 0.441 nan 8.270 nan 0.000 0.720 82 L N -3.000 118.234 121.223 0.020 0.000 2.479 82 L HA 0.846 5.187 4.340 0.002 0.000 0.255 82 L C -0.488 176.410 176.870 0.047 0.000 1.026 82 L CA -1.092 53.761 54.840 0.021 0.000 0.842 82 L CB 1.822 43.885 42.059 0.008 0.000 1.444 82 L HN 0.294 nan 8.230 nan 0.000 0.409 83 G N 0.324 109.150 108.800 0.043 0.000 2.410 83 G HA2 0.574 4.536 3.960 0.002 0.000 0.330 83 G HA3 0.574 4.536 3.960 0.002 0.000 0.330 83 G C -2.133 172.843 174.900 0.127 0.000 1.142 83 G CA -0.326 44.815 45.100 0.067 0.000 0.902 83 G HN 0.725 nan 8.290 nan 0.000 0.491 84 Y N 2.069 122.357 120.300 -0.021 0.000 2.330 84 Y HA 0.501 5.052 4.550 0.002 0.000 0.324 84 Y C -1.684 174.170 175.900 -0.077 0.000 1.093 84 Y CA -1.863 56.212 58.100 -0.041 0.000 1.103 84 Y CB 1.643 40.126 38.460 0.038 0.000 1.183 84 Y HN 0.514 nan 8.280 nan 0.000 0.433 85 L N 8.642 129.751 121.223 -0.190 0.000 2.261 85 L HA 0.617 4.959 4.340 0.002 0.000 0.289 85 L C -0.567 175.981 176.870 -0.537 0.000 1.059 85 L CA -0.613 54.013 54.840 -0.356 0.000 0.816 85 L CB 0.527 42.435 42.059 -0.251 0.000 1.191 85 L HN 0.494 nan 8.230 nan 0.000 0.431 86 V N 2.875 122.343 119.914 -0.743 0.000 2.953 86 V HA 0.298 4.419 4.120 0.002 0.000 0.304 86 V C 1.155 177.060 176.094 -0.314 0.000 1.073 86 V CA -0.050 61.843 62.300 -0.677 0.000 1.064 86 V CB 1.276 32.665 31.823 -0.724 0.000 1.047 86 V HN 1.015 nan 8.190 nan 0.000 0.478 87 Q N 0.799 120.494 119.800 -0.174 0.000 2.135 87 Q HA -0.206 4.136 4.340 0.002 0.000 0.204 87 Q C 1.622 177.551 176.000 -0.118 0.000 0.981 87 Q CA 2.396 58.136 55.803 -0.105 0.000 0.856 87 Q CB 0.021 28.735 28.738 -0.039 0.000 0.902 87 Q HN 0.964 nan 8.270 nan 0.000 0.425 88 E N -0.539 119.575 120.200 -0.144 0.000 2.472 88 E HA 0.019 4.370 4.350 0.002 0.000 0.200 88 E C 1.256 177.759 176.600 -0.163 0.000 1.046 88 E CA 0.803 57.120 56.400 -0.138 0.000 0.871 88 E CB -0.335 29.282 29.700 -0.139 0.000 0.806 88 E HN 0.614 nan 8.360 nan 0.000 0.533 89 G N 0.671 109.348 108.800 -0.206 0.000 3.163 89 G HA2 -0.432 3.529 3.960 0.002 0.000 0.227 89 G HA3 -0.432 3.529 3.960 0.002 0.000 0.227 89 G C 0.742 175.483 174.900 -0.264 0.000 1.300 89 G CA 0.533 45.501 45.100 -0.221 0.000 0.867 89 G HN 0.797 nan 8.290 nan 0.000 0.533 90 V N 1.437 121.210 119.914 -0.235 0.000 5.881 90 V HA -0.214 3.908 4.120 0.002 0.000 0.192 90 V C 0.741 176.620 176.094 -0.357 0.000 0.719 90 V CA 1.543 63.686 62.300 -0.262 0.000 0.660 90 V CB -0.882 30.779 31.823 -0.271 0.000 0.675 90 V HN 0.800 nan 8.190 nan 0.000 0.401 91 L N 5.885 126.932 121.223 -0.293 0.000 2.464 91 L HA 0.407 4.748 4.340 0.002 0.000 0.264 91 L C 0.516 177.181 176.870 -0.341 0.000 1.199 91 L CA -0.237 54.400 54.840 -0.338 0.000 0.818 91 L CB 0.442 42.401 42.059 -0.166 0.000 1.102 91 L HN 0.482 nan 8.230 nan 0.000 0.473 92 F N 2.465 122.336 119.950 -0.132 0.000 2.471 92 F HA 0.137 4.666 4.527 0.003 0.000 0.365 92 F C -1.073 174.667 175.800 -0.099 0.000 1.095 92 F CA -1.331 56.591 58.000 -0.131 0.000 1.174 92 F CB 0.451 39.360 39.000 -0.153 0.000 1.105 92 F HN 0.386 nan 8.300 nan 0.000 0.535 93 P HA -0.129 nan 4.420 nan 0.000 0.229 93 P C 0.316 177.520 177.300 -0.160 0.000 1.160 93 P CA 1.479 64.477 63.100 -0.171 0.000 0.777 93 P CB 0.010 31.476 31.700 -0.389 0.000 0.814 94 H N -1.335 117.862 119.070 0.212 0.000 2.520 94 H HA 0.334 4.892 4.556 0.003 0.000 0.284 94 H C 0.600 176.133 175.328 0.341 0.000 1.037 94 H CA -0.291 55.870 56.048 0.187 0.000 1.168 94 H CB -0.099 29.711 29.762 0.080 0.000 1.497 94 H HN 0.064 nan 8.280 nan 0.000 0.547 95 L N 1.026 122.507 121.223 0.430 0.000 2.354 95 L HA 0.313 4.655 4.340 0.002 0.000 0.269 95 L C 0.491 177.443 176.870 0.136 0.000 1.005 95 L CA -1.113 53.922 54.840 0.325 0.000 0.819 95 L CB 2.071 44.267 42.059 0.227 0.000 1.311 95 L HN 0.202 nan 8.230 nan 0.000 0.423 96 T N -1.511 112.932 114.554 -0.184 0.000 2.734 96 T HA 0.088 4.439 4.350 0.002 0.000 0.314 96 T C 1.306 175.948 174.700 -0.097 0.000 1.057 96 T CA -0.692 61.165 62.100 -0.405 0.000 1.047 96 T CB 0.977 69.624 68.868 -0.368 0.000 0.991 96 T HN 0.262 nan 8.240 nan 0.000 0.540 97 V N 0.984 120.844 119.914 -0.090 0.000 2.287 97 V HA -0.157 3.965 4.120 0.002 0.000 0.248 97 V C 2.109 178.221 176.094 0.030 0.000 1.053 97 V CA 2.154 64.442 62.300 -0.020 0.000 1.027 97 V CB -1.338 30.471 31.823 -0.023 0.000 0.646 97 V HN 0.909 nan 8.190 nan 0.000 0.447 98 Y N 1.195 121.459 120.300 -0.060 0.000 2.081 98 Y HA -0.266 4.285 4.550 0.002 0.000 0.280 98 Y C 2.729 178.637 175.900 0.013 0.000 1.163 98 Y CA 1.924 60.008 58.100 -0.026 0.000 1.135 98 Y CB -0.150 38.286 38.460 -0.040 0.000 0.970 98 Y HN 0.053 nan 8.280 nan 0.000 0.498 99 R N 0.554 121.117 120.500 0.105 0.000 2.115 99 R HA -0.117 4.224 4.340 0.002 0.000 0.226 99 R C 1.954 178.319 176.300 0.109 0.000 1.100 99 R CA 0.973 57.121 56.100 0.080 0.000 0.980 99 R CB -1.092 29.303 30.300 0.158 0.000 0.875 99 R HN 0.532 nan 8.270 nan 0.000 0.445 100 N N 0.890 119.656 118.700 0.110 0.000 2.069 100 N HA -0.124 4.617 4.740 0.002 0.000 0.191 100 N C 1.914 177.484 175.510 0.100 0.000 1.031 100 N CA 1.325 54.464 53.050 0.149 0.000 0.852 100 N CB -0.091 38.431 38.487 0.060 0.000 1.018 100 N HN 0.211 nan 8.380 nan 0.000 0.423 101 I N 1.008 121.570 120.570 -0.013 0.000 2.439 101 I HA -0.133 4.038 4.170 0.002 0.000 0.251 101 I C 2.282 178.358 176.117 -0.068 0.000 1.139 101 I CA 0.426 61.697 61.300 -0.048 0.000 1.438 101 I CB -0.200 37.743 38.000 -0.096 0.000 1.085 101 I HN 0.033 nan 8.210 nan 0.000 0.427 102 A N 0.018 122.744 122.820 -0.156 0.000 2.067 102 A HA -0.251 4.070 4.320 0.002 0.000 0.219 102 A C 2.203 179.783 177.584 -0.007 0.000 1.158 102 A CA 1.088 53.031 52.037 -0.157 0.000 0.661 102 A CB -0.854 17.991 19.000 -0.259 0.000 0.801 102 A HN 0.521 nan 8.150 nan 0.000 0.452 103 Y N 0.601 120.890 120.300 -0.019 0.000 2.181 103 Y HA -0.066 4.485 4.550 0.002 0.000 0.288 103 Y C 2.240 178.161 175.900 0.035 0.000 1.146 103 Y CA 1.545 59.667 58.100 0.037 0.000 1.164 103 Y CB -0.411 38.152 38.460 0.171 0.000 0.982 103 Y HN 0.256 nan 8.280 nan 0.000 0.515 104 G N -0.130 108.758 108.800 0.147 0.000 3.088 104 G HA2 0.141 4.103 3.960 0.002 0.000 0.212 104 G HA3 0.141 4.103 3.960 0.002 0.000 0.212 104 G C -0.080 174.809 174.900 -0.017 0.000 1.173 104 G CA -0.208 44.928 45.100 0.061 0.000 0.779 104 G HN 0.216 nan 8.290 nan 0.000 0.540 105 L N 0.375 121.572 121.223 -0.045 0.000 2.295 105 L HA 0.592 4.934 4.340 0.002 0.000 0.285 105 L C 1.450 178.278 176.870 -0.070 0.000 1.035 105 L CA -0.348 54.463 54.840 -0.049 0.000 0.806 105 L CB 1.250 43.283 42.059 -0.043 0.000 1.214 105 L HN 0.268 nan 8.230 nan 0.000 0.426 106 G N 3.590 112.356 108.800 -0.056 0.000 2.684 106 G HA2 -0.450 3.511 3.960 0.002 0.000 0.332 106 G HA3 -0.450 3.511 3.960 0.002 0.000 0.332 106 G C 0.641 175.487 174.900 -0.089 0.000 1.306 106 G CA 0.914 45.979 45.100 -0.058 0.000 1.002 106 G HN 1.013 nan 8.290 nan 0.000 0.545 107 N N 2.139 120.791 118.700 -0.081 0.000 2.383 107 N HA 0.376 5.118 4.740 0.002 0.000 0.192 107 N C 1.706 177.134 175.510 -0.136 0.000 1.141 107 N CA 1.371 54.362 53.050 -0.098 0.000 0.851 107 N CB 0.050 38.501 38.487 -0.060 0.000 0.976 107 N HN 2.291 nan 8.380 nan 0.000 0.465 108 G N 0.358 109.069 108.800 -0.149 0.000 2.184 108 G HA2 -0.376 3.586 3.960 0.002 0.000 0.264 108 G HA3 -0.376 3.586 3.960 0.002 0.000 0.264 108 G C 0.941 175.804 174.900 -0.063 0.000 0.975 108 G CA 0.625 45.622 45.100 -0.172 0.000 0.642 108 G HN 0.486 nan 8.290 nan 0.000 0.536 109 K N 0.318 120.699 120.400 -0.032 0.000 2.365 109 K HA 0.304 4.625 4.320 0.002 0.000 0.197 109 K C 1.832 178.474 176.600 0.071 0.000 1.042 109 K CA 0.536 56.839 56.287 0.025 0.000 0.987 109 K CB -0.060 32.453 32.500 0.023 0.000 0.779 109 K HN 1.313 nan 8.250 nan 0.000 0.484 110 G N 2.253 111.069 108.800 0.026 0.000 2.273 110 G HA2 -0.309 3.653 3.960 0.002 0.000 0.280 110 G HA3 -0.309 3.653 3.960 0.002 0.000 0.280 110 G C 0.487 175.478 174.900 0.152 0.000 1.047 110 G CA 0.538 45.669 45.100 0.052 0.000 0.869 110 G HN 0.356 nan 8.290 nan 0.000 0.502 111 R N -0.580 119.971 120.500 0.085 0.000 2.308 111 R HA 0.152 4.493 4.340 0.002 0.000 0.202 111 R C 1.776 178.108 176.300 0.052 0.000 0.898 111 R CA 0.875 57.019 56.100 0.074 0.000 1.046 111 R CB 0.275 30.604 30.300 0.049 0.000 1.026 111 R HN 0.585 nan 8.270 nan 0.000 0.512 112 T N -2.774 111.803 114.554 0.040 0.000 2.899 112 T HA 0.386 4.738 4.350 0.002 0.000 0.284 112 T C 1.328 176.050 174.700 0.036 0.000 1.004 112 T CA -0.256 61.861 62.100 0.028 0.000 1.043 112 T CB 1.957 70.834 68.868 0.015 0.000 1.013 112 T HN 0.055 nan 8.240 nan 0.000 0.518 113 A N 0.756 123.593 122.820 0.028 0.000 1.933 113 A HA -0.087 4.234 4.320 0.002 0.000 0.218 113 A C 2.392 179.993 177.584 0.028 0.000 1.175 113 A CA 1.754 53.809 52.037 0.030 0.000 0.628 113 A CB -1.087 17.925 19.000 0.022 0.000 0.814 113 A HN 1.002 nan 8.150 nan 0.000 0.444 114 Q N -0.293 119.519 119.800 0.020 0.000 2.084 114 Q HA -0.240 4.102 4.340 0.002 0.000 0.202 114 Q C 1.847 177.856 176.000 0.014 0.000 0.978 114 Q CA 1.937 57.749 55.803 0.015 0.000 0.844 114 Q CB -0.145 28.599 28.738 0.009 0.000 0.898 114 Q HN 0.785 nan 8.270 nan 0.000 0.426 115 E N 0.087 120.295 120.200 0.014 0.000 2.047 115 E HA -0.197 4.155 4.350 0.002 0.000 0.191 115 E C 2.106 178.717 176.600 0.017 0.000 0.987 115 E CA 0.977 57.378 56.400 0.003 0.000 0.799 115 E CB -0.150 29.548 29.700 -0.003 0.000 0.752 115 E HN 0.272 nan 8.360 nan 0.000 0.449 116 R N 1.210 121.748 120.500 0.063 0.000 2.091 116 R HA -0.261 4.081 4.340 0.002 0.000 0.238 116 R C 2.301 178.647 176.300 0.075 0.000 1.136 116 R CA 1.977 58.145 56.100 0.114 0.000 0.959 116 R CB -0.138 30.234 30.300 0.121 0.000 0.856 116 R HN 0.167 nan 8.270 nan 0.000 0.437 117 Q N -0.069 119.759 119.800 0.047 0.000 2.050 117 Q HA -0.229 4.113 4.340 0.002 0.000 0.202 117 Q C 2.166 178.181 176.000 0.025 0.000 0.980 117 Q CA 1.929 57.752 55.803 0.034 0.000 0.840 117 Q CB -0.048 28.705 28.738 0.025 0.000 0.898 117 Q HN 0.137 nan 8.270 nan 0.000 0.424 118 R N 0.402 120.910 120.500 0.014 0.000 2.092 118 R HA -0.044 4.298 4.340 0.002 0.000 0.231 118 R C 1.871 178.169 176.300 -0.004 0.000 1.119 118 R CA 1.449 57.551 56.100 0.003 0.000 0.970 118 R CB -0.484 29.813 30.300 -0.005 0.000 0.864 118 R HN 0.394 nan 8.270 nan 0.000 0.440 119 I N 0.368 120.929 120.570 -0.016 0.000 2.179 119 I HA -0.223 3.948 4.170 0.002 0.000 0.242 119 I C 2.413 178.542 176.117 0.020 0.000 1.088 119 I CA 1.703 62.982 61.300 -0.036 0.000 1.357 119 I CB -0.437 37.484 38.000 -0.131 0.000 1.051 119 I HN 0.373 nan 8.210 nan 0.000 0.409 120 E N 1.311 121.541 120.200 0.051 0.000 2.085 120 E HA -0.280 4.072 4.350 0.002 0.000 0.194 120 E C 2.266 178.885 176.600 0.031 0.000 0.994 120 E CA 1.441 57.872 56.400 0.052 0.000 0.801 120 E CB -0.031 29.701 29.700 0.053 0.000 0.743 120 E HN 0.506 nan 8.360 nan 0.000 0.453 121 A N 0.804 123.638 122.820 0.023 0.000 1.902 121 A HA -0.185 4.136 4.320 0.002 0.000 0.217 121 A C 2.150 179.745 177.584 0.017 0.000 1.181 121 A CA 1.616 53.664 52.037 0.019 0.000 0.623 121 A CB -0.340 18.670 19.000 0.017 0.000 0.818 121 A HN 0.271 nan 8.150 nan 0.000 0.443 122 M N -0.610 118.998 119.600 0.013 0.000 2.200 122 M HA 0.029 4.511 4.480 0.002 0.000 0.265 122 M C 2.136 178.444 176.300 0.014 0.000 1.066 122 M CA 1.070 56.377 55.300 0.011 0.000 1.127 122 M CB -1.312 31.287 32.600 -0.002 0.000 1.379 122 M HN 0.373 nan 8.290 nan 0.000 0.420 123 L N -0.036 121.197 121.223 0.017 0.000 2.083 123 L HA -0.208 4.134 4.340 0.002 0.000 0.209 123 L C 2.372 179.254 176.870 0.018 0.000 1.083 123 L CA 1.269 56.122 54.840 0.022 0.000 0.752 123 L CB -0.571 41.510 42.059 0.037 0.000 0.899 123 L HN 0.373 nan 8.230 nan 0.000 0.433 124 E N -0.077 120.134 120.200 0.019 0.000 2.072 124 E HA -0.226 4.126 4.350 0.002 0.000 0.190 124 E C 2.112 178.720 176.600 0.012 0.000 0.982 124 E CA 0.911 57.319 56.400 0.014 0.000 0.803 124 E CB -0.193 29.516 29.700 0.015 0.000 0.755 124 E HN 0.274 nan 8.360 nan 0.000 0.453 125 L N 1.527 122.759 121.223 0.016 0.000 2.042 125 L HA -0.147 4.195 4.340 0.002 0.000 0.210 125 L C 2.298 179.178 176.870 0.017 0.000 1.076 125 L CA 2.418 57.269 54.840 0.018 0.000 0.749 125 L CB -0.745 41.330 42.059 0.027 0.000 0.893 125 L HN 0.161 nan 8.230 nan 0.000 0.432 126 T N -3.722 110.845 114.554 0.021 0.000 3.107 126 T HA 0.353 4.705 4.350 0.002 0.000 0.249 126 T C 1.333 176.041 174.700 0.012 0.000 1.096 126 T CA 0.208 62.322 62.100 0.024 0.000 1.012 126 T CB -0.396 68.492 68.868 0.033 0.000 0.977 126 T HN 0.749 nan 8.240 nan 0.000 0.527 127 G N 2.675 111.480 108.800 0.007 0.000 2.176 127 G HA2 -0.242 3.720 3.960 0.002 0.000 0.252 127 G HA3 -0.242 3.720 3.960 0.002 0.000 0.252 127 G C 0.395 175.296 174.900 0.002 0.000 1.024 127 G CA 0.367 45.468 45.100 0.001 0.000 0.755 127 G HN 1.044 nan 8.290 nan 0.000 0.507 128 I N -3.749 116.824 120.570 0.006 0.000 3.833 128 I HA 0.422 4.594 4.170 0.002 0.000 0.328 128 I C 1.634 177.756 176.117 0.007 0.000 1.554 128 I CA 0.243 61.545 61.300 0.003 0.000 1.116 128 I CB 0.403 38.405 38.000 0.002 0.000 1.182 128 I HN -0.076 nan 8.210 nan 0.000 0.459 129 S N 2.541 118.247 115.700 0.010 0.000 2.380 129 S HA -0.215 4.256 4.470 0.002 0.000 0.229 129 S C 1.947 176.552 174.600 0.009 0.000 1.043 129 S CA 2.365 60.574 58.200 0.016 0.000 1.038 129 S CB -0.296 62.912 63.200 0.014 0.000 0.872 129 S HN 0.798 nan 8.310 nan 0.000 0.456 130 E N 1.410 121.610 120.200 -0.001 0.000 2.511 130 E HA -0.036 4.315 4.350 0.002 0.000 0.196 130 E C 1.082 177.675 176.600 -0.012 0.000 1.066 130 E CA 0.484 56.879 56.400 -0.007 0.000 0.871 130 E CB -0.313 29.382 29.700 -0.009 0.000 0.863 130 E HN 0.509 nan 8.360 nan 0.000 0.520 131 L N 0.131 121.349 121.223 -0.010 0.000 2.728 131 L HA 0.372 4.714 4.340 0.002 0.000 0.238 131 L C 2.056 178.913 176.870 -0.021 0.000 1.143 131 L CA 0.296 55.125 54.840 -0.019 0.000 0.937 131 L CB 0.254 42.302 42.059 -0.019 0.000 1.225 131 L HN 0.040 nan 8.230 nan 0.000 0.507 132 A N 0.489 123.308 122.820 -0.002 0.000 2.119 132 A HA 0.034 4.356 4.320 0.002 0.000 0.217 132 A C 2.151 179.729 177.584 -0.008 0.000 1.153 132 A CA 1.348 53.403 52.037 0.029 0.000 0.692 132 A CB -0.513 18.546 19.000 0.098 0.000 0.799 132 A HN 0.406 nan 8.150 nan 0.000 0.458 133 G N -0.992 107.774 108.800 -0.057 0.000 2.985 133 G HA2 0.102 4.064 3.960 0.002 0.000 0.209 133 G HA3 0.102 4.064 3.960 0.002 0.000 0.209 133 G C 0.808 175.607 174.900 -0.168 0.000 1.165 133 G CA -0.431 44.604 45.100 -0.108 0.000 0.776 133 G HN 0.266 nan 8.290 nan 0.000 0.541 134 R N -0.269 120.146 120.500 -0.141 0.000 2.615 134 R HA 0.313 4.654 4.340 0.002 0.000 0.270 134 R C -0.773 175.364 176.300 -0.272 0.000 1.081 134 R CA -0.429 55.583 56.100 -0.146 0.000 1.154 134 R CB 0.386 30.633 30.300 -0.088 0.000 1.063 134 R HN 0.222 nan 8.270 nan 0.000 0.519 135 Y N 0.784 121.010 120.300 -0.122 0.000 2.354 135 Y HA 0.175 4.727 4.550 0.003 0.000 0.322 135 Y C -1.093 174.701 175.900 -0.176 0.000 1.253 135 Y CA -1.987 56.045 58.100 -0.113 0.000 1.272 135 Y CB 0.432 38.835 38.460 -0.095 0.000 1.255 135 Y HN 0.431 nan 8.280 nan 0.000 0.500 136 P HA -0.202 nan 4.420 nan 0.000 0.217 136 P C 0.729 178.038 177.300 0.014 0.000 1.148 136 P CA 2.064 65.178 63.100 0.024 0.000 0.828 136 P CB -0.065 31.655 31.700 0.034 0.000 0.783 137 H N -1.459 117.646 119.070 0.058 0.000 2.547 137 H HA 0.117 4.675 4.556 0.003 0.000 0.272 137 H C 0.867 176.219 175.328 0.040 0.000 0.989 137 H CA 0.584 56.649 56.048 0.028 0.000 1.214 137 H CB -0.981 28.786 29.762 0.008 0.000 1.389 137 H HN 0.185 nan 8.280 nan 0.000 0.577 138 E N 1.042 121.025 120.200 -0.362 0.000 2.368 138 E HA 0.235 4.586 4.350 0.002 0.000 0.188 138 E C -0.503 176.049 176.600 -0.079 0.000 1.061 138 E CA -0.148 56.134 56.400 -0.196 0.000 0.933 138 E CB 0.401 29.967 29.700 -0.224 0.000 1.091 138 E HN 0.479 nan 8.360 nan 0.000 0.458 139 L N 0.601 121.795 121.223 -0.049 0.000 2.354 139 L HA 0.336 4.677 4.340 0.002 0.000 0.264 139 L C 0.496 177.358 176.870 -0.013 0.000 1.008 139 L CA -1.097 53.725 54.840 -0.030 0.000 0.819 139 L CB 1.962 44.002 42.059 -0.032 0.000 1.339 139 L HN 0.022 nan 8.230 nan 0.000 0.420 140 S N 0.278 115.972 115.700 -0.010 0.000 2.596 140 S HA 0.166 4.638 4.470 0.002 0.000 0.260 140 S C 1.192 175.789 174.600 -0.005 0.000 1.336 140 S CA 0.035 58.232 58.200 -0.004 0.000 0.993 140 S CB 1.309 64.508 63.200 -0.003 0.000 0.923 140 S HN 0.810 nan 8.310 nan 0.000 0.567 141 G N 0.721 109.520 108.800 -0.002 0.000 2.446 141 G HA2 -0.008 3.953 3.960 0.002 0.000 0.217 141 G HA3 -0.008 3.953 3.960 0.002 0.000 0.217 141 G C 1.361 176.260 174.900 -0.002 0.000 1.168 141 G CA 0.577 45.675 45.100 -0.004 0.000 0.771 141 G HN 1.034 nan 8.290 nan 0.000 0.551 142 G N -0.066 108.736 108.800 0.005 0.000 2.443 142 G HA2 -0.090 3.871 3.960 0.002 0.000 0.219 142 G HA3 -0.090 3.871 3.960 0.002 0.000 0.219 142 G C 1.793 176.697 174.900 0.008 0.000 1.131 142 G CA 0.963 46.071 45.100 0.012 0.000 0.775 142 G HN 0.520 nan 8.290 nan 0.000 0.547 143 Q N -0.263 119.536 119.800 -0.001 0.000 2.083 143 Q HA -0.060 4.281 4.340 0.002 0.000 0.198 143 Q C 2.718 178.709 176.000 -0.015 0.000 0.969 143 Q CA 1.159 56.958 55.803 -0.007 0.000 0.838 143 Q CB -0.138 28.593 28.738 -0.011 0.000 0.900 143 Q HN 0.538 nan 8.270 nan 0.000 0.436 144 Q N 0.560 120.347 119.800 -0.021 0.000 2.084 144 Q HA -0.248 4.093 4.340 0.002 0.000 0.202 144 Q C 2.120 178.093 176.000 -0.044 0.000 0.978 144 Q CA 1.467 57.248 55.803 -0.036 0.000 0.844 144 Q CB -0.099 28.616 28.738 -0.037 0.000 0.898 144 Q HN 0.372 nan 8.270 nan 0.000 0.426 145 Q N 0.802 120.583 119.800 -0.031 0.000 2.096 145 Q HA -0.202 4.140 4.340 0.002 0.000 0.204 145 Q C 1.961 177.948 176.000 -0.022 0.000 0.982 145 Q CA 1.423 57.207 55.803 -0.032 0.000 0.850 145 Q CB 0.110 28.846 28.738 -0.004 0.000 0.901 145 Q HN 0.236 nan 8.270 nan 0.000 0.422 146 R N -0.598 119.904 120.500 0.003 0.000 2.115 146 R HA -0.029 4.312 4.340 0.002 0.000 0.226 146 R C 2.255 178.550 176.300 -0.008 0.000 1.100 146 R CA 0.917 57.027 56.100 0.018 0.000 0.980 146 R CB -0.197 30.120 30.300 0.029 0.000 0.875 146 R HN 0.292 nan 8.270 nan 0.000 0.445 147 A N 1.036 123.841 122.820 -0.025 0.000 1.930 147 A HA -0.048 4.273 4.320 0.002 0.000 0.217 147 A C 2.291 179.838 177.584 -0.062 0.000 1.175 147 A CA 1.517 53.532 52.037 -0.037 0.000 0.627 147 A CB -0.433 18.542 19.000 -0.041 0.000 0.815 147 A HN 0.371 nan 8.150 nan 0.000 0.443 148 A N -0.449 122.320 122.820 -0.084 0.000 1.930 148 A HA 0.047 4.368 4.320 0.002 0.000 0.217 148 A C 2.090 179.605 177.584 -0.115 0.000 1.175 148 A CA 1.560 53.520 52.037 -0.128 0.000 0.627 148 A CB -0.542 18.362 19.000 -0.159 0.000 0.815 148 A HN 0.697 nan 8.150 nan 0.000 0.443 149 L N -0.109 121.062 121.223 -0.086 0.000 2.046 149 L HA -0.041 4.301 4.340 0.002 0.000 0.208 149 L C 2.580 179.421 176.870 -0.047 0.000 1.077 149 L CA 2.232 57.027 54.840 -0.075 0.000 0.747 149 L CB -0.805 41.239 42.059 -0.025 0.000 0.896 149 L HN 0.314 nan 8.230 nan 0.000 0.432 150 A N -0.082 122.720 122.820 -0.030 0.000 1.902 150 A HA -0.241 4.081 4.320 0.002 0.000 0.217 150 A C 2.557 180.123 177.584 -0.030 0.000 1.181 150 A CA 1.759 53.784 52.037 -0.020 0.000 0.623 150 A CB -0.747 18.244 19.000 -0.015 0.000 0.818 150 A HN 0.548 nan 8.150 nan 0.000 0.443 151 R N -0.087 120.387 120.500 -0.044 0.000 2.081 151 R HA -0.120 4.221 4.340 0.002 0.000 0.235 151 R C 2.185 178.470 176.300 -0.026 0.000 1.131 151 R CA 1.692 57.772 56.100 -0.033 0.000 0.960 151 R CB -0.484 29.780 30.300 -0.061 0.000 0.856 151 R HN 0.412 nan 8.270 nan 0.000 0.436 152 A N 0.983 123.768 122.820 -0.058 0.000 1.968 152 A HA -0.024 4.297 4.320 0.002 0.000 0.217 152 A C 2.234 179.795 177.584 -0.038 0.000 1.169 152 A CA 0.740 52.743 52.037 -0.056 0.000 0.638 152 A CB -0.287 18.650 19.000 -0.104 0.000 0.812 152 A HN 0.362 nan 8.150 nan 0.000 0.446 153 L N -1.022 120.179 121.223 -0.036 0.000 2.313 153 L HA -0.051 4.290 4.340 0.002 0.000 0.214 153 L C 2.957 179.823 176.870 -0.007 0.000 1.119 153 L CA 0.639 55.466 54.840 -0.021 0.000 0.809 153 L CB -0.342 41.711 42.059 -0.009 0.000 0.933 153 L HN 0.451 nan 8.230 nan 0.000 0.449 154 A N 1.163 123.979 122.820 -0.008 0.000 1.908 154 A HA -0.140 4.181 4.320 0.002 0.000 0.218 154 A C -0.385 177.198 177.584 -0.001 0.000 1.181 154 A CA 1.610 53.643 52.037 -0.006 0.000 0.627 154 A CB -1.724 17.267 19.000 -0.015 0.000 0.818 154 A HN 0.295 nan 8.150 nan 0.000 0.445 155 P HA 0.045 nan 4.420 nan 0.000 0.237 155 P C -0.317 176.986 177.300 0.007 0.000 1.178 155 P CA 0.853 63.957 63.100 0.007 0.000 0.766 155 P CB -0.042 31.667 31.700 0.017 0.000 0.876 156 D N -0.621 119.782 120.400 0.005 0.000 2.737 156 D HA -0.105 4.537 4.640 0.002 0.000 0.238 156 D C -1.996 174.309 176.300 0.008 0.000 1.157 156 D CA 0.165 54.169 54.000 0.007 0.000 0.694 156 D CB -0.680 40.126 40.800 0.011 0.000 1.021 156 D HN 0.224 nan 8.370 nan 0.000 0.420 157 P HA 0.038 nan 4.420 nan 0.000 0.269 157 P C 0.998 178.303 177.300 0.007 0.000 1.215 157 P CA -0.126 62.979 63.100 0.008 0.000 0.780 157 P CB 0.775 32.480 31.700 0.008 0.000 0.898 158 E N 0.185 120.391 120.200 0.010 0.000 2.204 158 E HA -0.094 4.258 4.350 0.002 0.000 0.194 158 E C 0.484 177.090 176.600 0.011 0.000 0.989 158 E CA 0.980 57.388 56.400 0.013 0.000 0.824 158 E CB -0.038 29.671 29.700 0.014 0.000 0.756 158 E HN 0.293 nan 8.360 nan 0.000 0.477 159 L N 0.326 121.552 121.223 0.004 0.000 2.409 159 L HA 0.490 4.832 4.340 0.002 0.000 0.272 159 L C -1.140 175.718 176.870 -0.021 0.000 0.980 159 L CA -0.484 54.352 54.840 -0.007 0.000 0.826 159 L CB 1.925 43.980 42.059 -0.006 0.000 1.268 159 L HN -0.168 nan 8.230 nan 0.000 0.407 160 I N 5.335 125.874 120.570 -0.051 0.000 2.498 160 I HA 0.479 4.651 4.170 0.002 0.000 0.290 160 I C -1.464 174.570 176.117 -0.139 0.000 1.032 160 I CA -0.688 60.562 61.300 -0.082 0.000 1.073 160 I CB 1.535 39.471 38.000 -0.106 0.000 1.251 160 I HN 0.594 nan 8.210 nan 0.000 0.426 161 L N 8.096 129.266 121.223 -0.087 0.000 2.272 161 L HA 0.494 4.836 4.340 0.002 0.000 0.289 161 L C -1.035 175.777 176.870 -0.098 0.000 1.032 161 L CA -0.617 54.166 54.840 -0.095 0.000 0.810 161 L CB 1.323 43.357 42.059 -0.041 0.000 1.205 161 L HN 0.476 nan 8.230 nan 0.000 0.422 162 L N 3.373 124.421 121.223 -0.291 0.000 2.353 162 L HA 0.343 4.685 4.340 0.002 0.000 0.270 162 L C -0.565 176.147 176.870 -0.263 0.000 1.003 162 L CA -0.377 54.233 54.840 -0.384 0.000 0.862 162 L CB 1.672 43.237 42.059 -0.823 0.000 1.221 162 L HN 0.467 nan 8.230 nan 0.000 0.430 163 D N 5.262 125.591 120.400 -0.119 0.000 2.441 163 D HA 0.071 4.713 4.640 0.002 0.000 0.221 163 D C 0.121 176.367 176.300 -0.090 0.000 1.156 163 D CA 0.155 54.127 54.000 -0.048 0.000 0.896 163 D CB 0.527 41.362 40.800 0.059 0.000 1.028 163 D HN 0.387 nan 8.370 nan 0.000 0.509 164 E N 2.627 122.777 120.200 -0.082 0.000 2.246 164 E HA -0.158 4.194 4.350 0.002 0.000 0.211 164 E C -1.774 174.724 176.600 -0.170 0.000 1.278 164 E CA 0.172 56.534 56.400 -0.063 0.000 0.694 164 E CB -0.712 29.013 29.700 0.041 0.000 1.166 164 E HN 0.551 nan 8.360 nan 0.000 0.370 165 P HA -0.038 nan 4.420 nan 0.000 0.237 165 P C 0.784 177.880 177.300 -0.339 0.000 1.178 165 P CA 0.873 63.678 63.100 -0.492 0.000 0.766 165 P CB -0.032 31.159 31.700 -0.848 0.000 0.876 166 F N -0.799 119.170 119.950 0.032 0.000 2.798 166 F HA 0.130 4.658 4.527 0.002 0.000 0.328 166 F C 2.165 177.967 175.800 0.004 0.000 1.098 166 F CA -0.138 57.874 58.000 0.019 0.000 1.172 166 F CB -0.098 38.919 39.000 0.029 0.000 1.072 166 F HN -0.163 nan 8.300 nan 0.000 0.555 167 S N 0.822 116.604 115.700 0.136 0.000 2.442 167 S HA -0.082 4.390 4.470 0.002 0.000 0.236 167 S C 1.735 176.386 174.600 0.085 0.000 1.007 167 S CA 0.911 59.168 58.200 0.095 0.000 0.965 167 S CB -0.207 63.059 63.200 0.109 0.000 0.773 167 S HN 0.255 nan 8.310 nan 0.000 0.504 168 A N 0.579 123.445 122.820 0.077 0.000 2.345 168 A HA 0.575 4.897 4.320 0.002 0.000 0.225 168 A C 0.470 178.083 177.584 0.049 0.000 1.243 168 A CA -0.442 51.627 52.037 0.054 0.000 0.875 168 A CB -0.169 18.853 19.000 0.035 0.000 0.929 168 A HN 0.528 nan 8.150 nan 0.000 0.502 169 L N 1.727 122.989 121.223 0.065 0.000 2.317 169 L HA 0.290 4.631 4.340 0.002 0.000 0.281 169 L C -0.159 176.722 176.870 0.019 0.000 1.024 169 L CA -1.084 53.781 54.840 0.043 0.000 0.810 169 L CB 1.220 43.313 42.059 0.058 0.000 1.240 169 L HN 0.403 nan 8.230 nan 0.000 0.427 170 D N 1.266 121.667 120.400 0.003 0.000 2.390 170 D HA -0.116 4.525 4.640 0.002 0.000 0.236 170 D C 0.585 176.871 176.300 -0.024 0.000 1.189 170 D CA -0.292 53.703 54.000 -0.009 0.000 0.887 170 D CB 1.566 42.357 40.800 -0.014 0.000 1.198 170 D HN 0.596 nan 8.370 nan 0.000 0.444 171 E N 0.680 120.864 120.200 -0.026 0.000 2.038 171 E HA -0.262 4.089 4.350 0.002 0.000 0.195 171 E C 2.201 178.770 176.600 -0.052 0.000 1.000 171 E CA 1.848 58.227 56.400 -0.036 0.000 0.803 171 E CB -0.089 29.594 29.700 -0.029 0.000 0.750 171 E HN 0.578 nan 8.360 nan 0.000 0.448 172 Q N -0.575 119.197 119.800 -0.047 0.000 2.084 172 Q HA -0.160 4.182 4.340 0.002 0.000 0.202 172 Q C 2.204 178.165 176.000 -0.064 0.000 0.978 172 Q CA 1.391 57.163 55.803 -0.052 0.000 0.844 172 Q CB -0.236 28.474 28.738 -0.047 0.000 0.898 172 Q HN 0.277 nan 8.270 nan 0.000 0.426 173 L N 0.877 122.063 121.223 -0.060 0.000 2.027 173 L HA -0.159 4.183 4.340 0.002 0.000 0.206 173 L C 2.351 179.150 176.870 -0.119 0.000 1.074 173 L CA 1.847 56.647 54.840 -0.067 0.000 0.745 173 L CB -0.446 41.589 42.059 -0.040 0.000 0.898 173 L HN 0.031 nan 8.230 nan 0.000 0.433 174 R N -0.747 119.671 120.500 -0.138 0.000 2.096 174 R HA -0.147 4.194 4.340 0.002 0.000 0.235 174 R C 2.419 178.513 176.300 -0.343 0.000 1.127 174 R CA 1.469 57.404 56.100 -0.276 0.000 0.968 174 R CB -0.159 30.034 30.300 -0.179 0.000 0.861 174 R HN 0.333 nan 8.270 nan 0.000 0.440 175 R N 0.057 120.444 120.500 -0.189 0.000 2.081 175 R HA -0.155 4.186 4.340 0.002 0.000 0.235 175 R C 2.490 178.705 176.300 -0.141 0.000 1.131 175 R CA 1.699 57.714 56.100 -0.142 0.000 0.960 175 R CB -0.315 29.946 30.300 -0.066 0.000 0.856 175 R HN 0.347 nan 8.270 nan 0.000 0.436 176 Q N 1.338 121.063 119.800 -0.124 0.000 2.049 176 Q HA -0.121 4.220 4.340 0.002 0.000 0.198 176 Q C 2.065 177.993 176.000 -0.120 0.000 0.971 176 Q CA 1.497 57.245 55.803 -0.091 0.000 0.833 176 Q CB -0.056 28.644 28.738 -0.064 0.000 0.896 176 Q HN 0.373 nan 8.270 nan 0.000 0.434 177 I N 1.830 122.299 120.570 -0.167 0.000 2.163 177 I HA -0.332 3.840 4.170 0.002 0.000 0.243 177 I C 2.805 178.779 176.117 -0.238 0.000 1.085 177 I CA 1.908 63.112 61.300 -0.161 0.000 1.347 177 I CB -0.442 37.476 38.000 -0.136 0.000 1.044 177 I HN 0.294 nan 8.210 nan 0.000 0.408 178 R N 1.222 121.423 120.500 -0.498 0.000 2.092 178 R HA -0.192 4.150 4.340 0.002 0.000 0.231 178 R C 2.002 178.065 176.300 -0.395 0.000 1.119 178 R CA 1.674 57.448 56.100 -0.543 0.000 0.970 178 R CB -0.739 29.054 30.300 -0.844 0.000 0.864 178 R HN 0.426 nan 8.270 nan 0.000 0.440 179 E N 1.172 121.229 120.200 -0.240 0.000 2.051 179 E HA -0.209 4.142 4.350 0.002 0.000 0.192 179 E C 1.107 177.703 176.600 -0.007 0.000 0.991 179 E CA 1.797 58.179 56.400 -0.030 0.000 0.799 179 E CB -0.001 29.742 29.700 0.071 0.000 0.748 179 E HN 0.329 nan 8.360 nan 0.000 0.449 180 D N 0.242 120.628 120.400 -0.023 0.000 2.117 180 D HA -0.174 4.468 4.640 0.002 0.000 0.198 180 D C 1.943 178.259 176.300 0.028 0.000 0.982 180 D CA 1.091 55.097 54.000 0.009 0.000 0.828 180 D CB -0.279 40.522 40.800 0.002 0.000 0.967 180 D HN 0.298 nan 8.370 nan 0.000 0.464 181 M N -0.012 119.606 119.600 0.028 0.000 2.077 181 M HA -0.102 4.380 4.480 0.002 0.000 0.261 181 M C 1.998 178.364 176.300 0.110 0.000 1.070 181 M CA 1.345 56.699 55.300 0.090 0.000 1.125 181 M CB 0.025 32.727 32.600 0.170 0.000 1.339 181 M HN -0.093 nan 8.290 nan 0.000 0.409 182 I N 0.346 120.962 120.570 0.076 0.000 2.439 182 I HA -0.183 3.989 4.170 0.002 0.000 0.251 182 I C 2.593 178.782 176.117 0.120 0.000 1.139 182 I CA 0.928 62.294 61.300 0.110 0.000 1.438 182 I CB -0.498 37.494 38.000 -0.014 0.000 1.085 182 I HN 0.375 nan 8.210 nan 0.000 0.427 183 A N 0.774 123.654 122.820 0.100 0.000 1.908 183 A HA -0.207 4.115 4.320 0.002 0.000 0.218 183 A C 2.522 180.153 177.584 0.079 0.000 1.181 183 A CA 1.982 54.076 52.037 0.095 0.000 0.627 183 A CB -0.800 18.248 19.000 0.080 0.000 0.818 183 A HN 0.427 nan 8.150 nan 0.000 0.445 184 A N -0.450 122.414 122.820 0.073 0.000 1.898 184 A HA 0.042 4.364 4.320 0.002 0.000 0.216 184 A C 2.159 179.785 177.584 0.069 0.000 1.181 184 A CA 1.351 53.426 52.037 0.063 0.000 0.620 184 A CB -0.548 18.485 19.000 0.055 0.000 0.819 184 A HN 0.461 nan 8.150 nan 0.000 0.442 185 L N -1.000 120.277 121.223 0.090 0.000 2.046 185 L HA -0.191 4.150 4.340 0.002 0.000 0.208 185 L C 2.899 179.823 176.870 0.090 0.000 1.077 185 L CA 1.459 56.355 54.840 0.095 0.000 0.747 185 L CB -0.449 41.691 42.059 0.135 0.000 0.896 185 L HN 0.346 nan 8.230 nan 0.000 0.432 186 R N -0.212 120.348 120.500 0.099 0.000 2.066 186 R HA -0.096 4.245 4.340 0.002 0.000 0.232 186 R C 2.431 178.771 176.300 0.067 0.000 1.131 186 R CA 1.262 57.416 56.100 0.089 0.000 0.955 186 R CB -0.512 29.847 30.300 0.099 0.000 0.851 186 R HN 0.335 nan 8.270 nan 0.000 0.432 187 A N 1.359 124.216 122.820 0.062 0.000 1.978 187 A HA -0.181 4.140 4.320 0.002 0.000 0.220 187 A C 1.428 179.038 177.584 0.043 0.000 1.170 187 A CA 1.614 53.680 52.037 0.049 0.000 0.636 187 A CB -0.516 18.511 19.000 0.045 0.000 0.810 187 A HN 0.434 nan 8.150 nan 0.000 0.448 188 N N -1.445 117.283 118.700 0.046 0.000 2.280 188 N HA 0.312 5.053 4.740 0.002 0.000 0.192 188 N C 0.899 176.433 175.510 0.040 0.000 1.109 188 N CA 0.374 53.447 53.050 0.039 0.000 0.855 188 N CB 0.286 38.795 38.487 0.037 0.000 0.974 188 N HN 0.569 nan 8.380 nan 0.000 0.482 189 G N 1.179 110.007 108.800 0.046 0.000 2.155 189 G HA2 -0.285 3.676 3.960 0.002 0.000 0.257 189 G HA3 -0.285 3.676 3.960 0.002 0.000 0.257 189 G C -0.080 174.848 174.900 0.048 0.000 0.983 189 G CA 0.128 45.255 45.100 0.046 0.000 0.676 189 G HN 0.109 nan 8.290 nan 0.000 0.528 190 K N 0.856 121.288 120.400 0.052 0.000 2.295 190 K HA 0.469 4.790 4.320 0.002 0.000 0.270 190 K C 0.594 177.229 176.600 0.060 0.000 1.011 190 K CA 0.006 56.323 56.287 0.049 0.000 0.953 190 K CB 1.030 33.557 32.500 0.046 0.000 0.956 190 K HN 0.219 nan 8.250 nan 0.000 0.477 191 S N 0.425 116.152 115.700 0.046 0.000 2.585 191 S HA 0.676 5.147 4.470 0.002 0.000 0.277 191 S C -0.373 174.248 174.600 0.036 0.000 1.241 191 S CA -0.809 57.422 58.200 0.052 0.000 1.041 191 S CB 1.491 64.713 63.200 0.038 0.000 0.987 191 S HN 0.657 nan 8.310 nan 0.000 0.512 192 A N 1.817 124.671 122.820 0.057 0.000 2.520 192 A HA 0.712 5.033 4.320 0.002 0.000 0.298 192 A C -1.373 176.215 177.584 0.007 0.000 1.051 192 A CA -0.623 51.411 52.037 -0.006 0.000 0.690 192 A CB 1.266 20.291 19.000 0.040 0.000 1.281 192 A HN 0.590 nan 8.150 nan 0.000 0.402 193 V N 2.035 121.876 119.914 -0.123 0.000 2.409 193 V HA 0.562 4.684 4.120 0.002 0.000 0.291 193 V C -1.175 174.758 176.094 -0.267 0.000 1.020 193 V CA -0.239 62.002 62.300 -0.097 0.000 0.848 193 V CB 1.018 32.791 31.823 -0.083 0.000 0.990 193 V HN 0.708 nan 8.190 nan 0.000 0.430 194 F N 3.275 122.958 119.950 -0.444 0.000 2.443 194 F HA 0.629 5.159 4.527 0.005 0.000 0.335 194 F C 0.176 175.741 175.800 -0.392 0.000 1.104 194 F CA -0.721 56.919 58.000 -0.600 0.000 1.013 194 F CB 2.034 40.218 39.000 -1.360 0.000 1.136 194 F HN 0.170 nan 8.300 nan 0.000 0.470 195 V N 2.431 122.314 119.914 -0.052 0.000 2.427 195 V HA 0.633 4.755 4.120 0.002 0.000 0.286 195 V C -0.260 175.921 176.094 0.146 0.000 1.034 195 V CA -0.299 62.041 62.300 0.065 0.000 0.893 195 V CB 1.446 33.305 31.823 0.060 0.000 0.982 195 V HN 0.783 nan 8.190 nan 0.000 0.452 196 S N 1.901 117.762 115.700 0.268 0.000 2.579 196 S HA 0.591 5.062 4.470 0.002 0.000 0.272 196 S C -0.301 174.502 174.600 0.338 0.000 1.141 196 S CA -0.500 57.879 58.200 0.299 0.000 0.843 196 S CB 1.391 64.869 63.200 0.463 0.000 1.122 196 S HN 1.028 nan 8.310 nan 0.000 0.468 197 H N 0.080 119.270 119.070 0.199 0.000 2.916 197 H HA 0.466 5.023 4.556 0.003 0.000 0.262 197 H C -0.435 174.948 175.328 0.091 0.000 1.178 197 H CA -0.507 55.633 56.048 0.152 0.000 1.090 197 H CB 0.109 29.943 29.762 0.120 0.000 1.657 197 H HN 0.349 nan 8.280 nan 0.000 0.601 198 D N 1.757 122.147 120.400 -0.018 0.000 2.393 198 D HA 0.081 4.722 4.640 0.002 0.000 0.232 198 D C 0.859 177.169 176.300 0.016 0.000 1.192 198 D CA -0.228 53.763 54.000 -0.015 0.000 0.882 198 D CB 0.706 41.501 40.800 -0.009 0.000 1.038 198 D HN 0.356 nan 8.370 nan 0.000 0.499 199 R N 2.555 123.050 120.500 -0.008 0.000 2.083 199 R HA -0.169 4.172 4.340 0.002 0.000 0.237 199 R C 1.869 178.131 176.300 -0.064 0.000 1.137 199 R CA 1.552 57.639 56.100 -0.022 0.000 0.951 199 R CB -0.070 30.212 30.300 -0.031 0.000 0.851 199 R HN 0.558 nan 8.270 nan 0.000 0.434 200 E N 1.111 121.273 120.200 -0.063 0.000 2.085 200 E HA -0.273 4.078 4.350 0.002 0.000 0.194 200 E C 1.953 178.493 176.600 -0.101 0.000 0.994 200 E CA 1.501 57.850 56.400 -0.085 0.000 0.801 200 E CB 0.045 29.715 29.700 -0.050 0.000 0.743 200 E HN 0.402 nan 8.360 nan 0.000 0.453 201 E N -0.030 120.136 120.200 -0.057 0.000 2.031 201 E HA -0.228 4.123 4.350 0.002 0.000 0.193 201 E C 2.007 178.437 176.600 -0.284 0.000 0.994 201 E CA 1.182 57.569 56.400 -0.021 0.000 0.800 201 E CB -0.241 29.503 29.700 0.072 0.000 0.752 201 E HN 0.360 nan 8.360 nan 0.000 0.447 202 A N 1.075 123.648 122.820 -0.412 0.000 1.883 202 A HA -0.164 4.158 4.320 0.002 0.000 0.217 202 A C 2.244 179.510 177.584 -0.530 0.000 1.186 202 A CA 1.373 52.924 52.037 -0.810 0.000 0.624 202 A CB -0.750 18.079 19.000 -0.284 0.000 0.822 202 A HN 0.334 nan 8.150 nan 0.000 0.444 203 L N -1.004 120.039 121.223 -0.301 0.000 2.141 203 L HA -0.212 4.130 4.340 0.002 0.000 0.209 203 L C 2.847 179.540 176.870 -0.294 0.000 1.094 203 L CA 1.707 56.393 54.840 -0.257 0.000 0.763 203 L CB -0.412 41.492 42.059 -0.258 0.000 0.908 203 L HN 0.606 nan 8.230 nan 0.000 0.437 204 Q N -0.864 118.736 119.800 -0.334 0.000 2.137 204 Q HA -0.157 4.185 4.340 0.002 0.000 0.198 204 Q C 1.704 177.377 176.000 -0.546 0.000 0.960 204 Q CA 1.478 57.008 55.803 -0.456 0.000 0.847 204 Q CB 0.161 28.554 28.738 -0.575 0.000 0.915 204 Q HN 0.490 nan 8.270 nan 0.000 0.448 205 Y N -0.849 119.268 120.300 -0.305 0.000 2.498 205 Y HA 0.420 4.975 4.550 0.009 0.000 0.259 205 Y C 0.536 176.350 175.900 -0.144 0.000 1.086 205 Y CA -0.053 57.920 58.100 -0.213 0.000 1.287 205 Y CB 0.499 38.843 38.460 -0.193 0.000 1.146 205 Y HN 0.048 nan 8.280 nan 0.000 0.523 206 A N 0.807 123.526 122.820 -0.169 0.000 2.440 206 A HA 0.075 4.396 4.320 0.002 0.000 0.251 206 A C 0.773 178.406 177.584 0.081 0.000 1.089 206 A CA -0.059 52.011 52.037 0.055 0.000 0.779 206 A CB 0.140 19.113 19.000 -0.044 0.000 1.022 206 A HN 0.330 nan 8.150 nan 0.000 0.492 207 D N 1.113 121.601 120.400 0.146 0.000 2.123 207 D HA -0.003 4.638 4.640 0.002 0.000 0.200 207 D C 0.591 176.946 176.300 0.092 0.000 0.976 207 D CA 1.309 55.369 54.000 0.101 0.000 0.831 207 D CB 0.222 41.087 40.800 0.108 0.000 0.974 207 D HN 0.581 nan 8.370 nan 0.000 0.469 208 R N -0.277 120.298 120.500 0.125 0.000 2.771 208 R HA 0.604 4.945 4.340 0.002 0.000 0.274 208 R C -0.796 175.595 176.300 0.151 0.000 0.987 208 R CA -0.641 55.525 56.100 0.111 0.000 0.908 208 R CB 2.491 32.847 30.300 0.093 0.000 1.213 208 R HN -0.126 nan 8.270 nan 0.000 0.468 209 I N 1.487 122.132 120.570 0.126 0.000 2.406 209 I HA 0.407 4.579 4.170 0.002 0.000 0.290 209 I C -0.229 175.957 176.117 0.115 0.000 0.999 209 I CA -0.748 60.643 61.300 0.152 0.000 1.124 209 I CB 2.035 40.112 38.000 0.129 0.000 1.289 209 I HN 0.592 nan 8.210 nan 0.000 0.441 210 A N 6.801 129.690 122.820 0.115 0.000 2.252 210 A HA 0.643 4.964 4.320 0.002 0.000 0.309 210 A C -0.435 177.179 177.584 0.050 0.000 1.285 210 A CA -0.445 51.631 52.037 0.064 0.000 0.900 210 A CB 0.674 19.700 19.000 0.042 0.000 1.157 210 A HN 0.471 nan 8.150 nan 0.000 0.536 211 V N 4.860 124.781 119.914 0.011 0.000 2.383 211 V HA 0.277 4.398 4.120 0.002 0.000 0.275 211 V C 0.297 176.326 176.094 -0.108 0.000 1.036 211 V CA 0.121 62.382 62.300 -0.064 0.000 0.889 211 V CB 0.766 32.542 31.823 -0.078 0.000 0.985 211 V HN 0.946 nan 8.190 nan 0.000 0.459 212 M N 4.943 124.456 119.600 -0.144 0.000 2.367 212 M HA 0.552 5.034 4.480 0.002 0.000 0.339 212 M C -0.362 175.829 176.300 -0.182 0.000 1.177 212 M CA -0.357 54.867 55.300 -0.125 0.000 1.068 212 M CB 1.672 34.223 32.600 -0.081 0.000 1.602 212 M HN 0.535 nan 8.290 nan 0.000 0.457 213 K N 1.769 122.095 120.400 -0.124 0.000 2.535 213 K HA 0.175 4.497 4.320 0.002 0.000 0.250 213 K C -0.783 175.779 176.600 -0.064 0.000 0.948 213 K CA -0.406 55.814 56.287 -0.113 0.000 0.796 213 K CB 1.472 33.906 32.500 -0.110 0.000 1.216 213 K HN 0.714 nan 8.250 nan 0.000 0.432 214 Q N 2.791 122.563 119.800 -0.048 0.000 2.411 214 Q HA -0.275 4.067 4.340 0.002 0.000 0.305 214 Q C 0.450 176.434 176.000 -0.027 0.000 1.273 214 Q CA 1.651 57.438 55.803 -0.027 0.000 0.895 214 Q CB -1.644 27.083 28.738 -0.019 0.000 1.198 214 Q HN 1.229 nan 8.270 nan 0.000 0.470 215 G N -0.931 107.849 108.800 -0.033 0.000 2.199 215 G HA2 -0.315 3.647 3.960 0.002 0.000 0.254 215 G HA3 -0.315 3.647 3.960 0.002 0.000 0.254 215 G C 0.046 174.922 174.900 -0.040 0.000 0.982 215 G CA 0.294 45.373 45.100 -0.035 0.000 0.632 215 G HN 0.455 nan 8.290 nan 0.000 0.529 216 R N -0.396 120.080 120.500 -0.040 0.000 2.828 216 R HA 0.634 4.975 4.340 0.002 0.000 0.264 216 R C -0.169 176.104 176.300 -0.045 0.000 1.022 216 R CA -1.159 54.919 56.100 -0.037 0.000 1.021 216 R CB 1.086 31.370 30.300 -0.027 0.000 1.163 216 R HN 0.073 nan 8.270 nan 0.000 0.494 217 I N 2.921 123.468 120.570 -0.039 0.000 2.436 217 I HA -0.045 4.127 4.170 0.002 0.000 0.289 217 I C 1.411 177.507 176.117 -0.034 0.000 1.083 217 I CA 0.043 61.320 61.300 -0.039 0.000 1.372 217 I CB 0.509 38.490 38.000 -0.032 0.000 1.408 217 I HN 0.585 nan 8.210 nan 0.000 0.516 218 L N 5.571 126.767 121.223 -0.046 0.000 2.068 218 L HA 0.041 4.383 4.340 0.002 0.000 0.204 218 L C 0.856 177.715 176.870 -0.019 0.000 1.076 218 L CA 1.548 56.365 54.840 -0.039 0.000 0.753 218 L CB -0.026 41.995 42.059 -0.063 0.000 0.910 218 L HN 0.748 nan 8.230 nan 0.000 0.439 219 Q N -1.501 118.290 119.800 -0.014 0.000 2.327 219 Q HA 0.308 4.650 4.340 0.002 0.000 0.265 219 Q C -1.611 174.397 176.000 0.015 0.000 0.993 219 Q CA -0.363 55.442 55.803 0.005 0.000 0.885 219 Q CB 1.765 30.511 28.738 0.014 0.000 1.379 219 Q HN 0.010 nan 8.270 nan 0.000 0.408 220 T N 1.906 116.473 114.554 0.020 0.000 2.786 220 T HA 0.906 5.258 4.350 0.002 0.000 0.283 220 T C -1.164 173.560 174.700 0.041 0.000 0.992 220 T CA -0.099 62.021 62.100 0.033 0.000 0.954 220 T CB 1.355 70.238 68.868 0.025 0.000 0.934 220 T HN 0.698 nan 8.240 nan 0.000 0.440 221 A N 2.344 125.196 122.820 0.054 0.000 2.564 221 A HA 0.829 5.151 4.320 0.002 0.000 0.291 221 A C -0.020 177.603 177.584 0.065 0.000 1.102 221 A CA -0.954 51.116 52.037 0.055 0.000 0.660 221 A CB 0.555 19.588 19.000 0.055 0.000 1.283 221 A HN 0.900 nan 8.150 nan 0.000 0.430 222 S N 0.160 115.898 115.700 0.063 0.000 2.589 222 S HA 0.392 4.864 4.470 0.002 0.000 0.265 222 S C -1.884 172.759 174.600 0.070 0.000 1.342 222 S CA -0.167 58.072 58.200 0.065 0.000 1.005 222 S CB 0.339 63.577 63.200 0.063 0.000 0.909 222 S HN 0.368 nan 8.310 nan 0.000 0.555 223 P HA -0.160 nan 4.420 nan 0.000 0.215 223 P C 1.522 178.853 177.300 0.052 0.000 1.153 223 P CA 1.334 64.442 63.100 0.014 0.000 0.853 223 P CB -0.192 31.468 31.700 -0.067 0.000 0.788 224 H N 0.172 119.233 119.070 -0.015 0.000 2.290 224 H HA -0.162 4.393 4.556 -0.002 0.000 0.298 224 H C 1.961 177.317 175.328 0.048 0.000 1.087 224 H CA 1.960 58.010 56.048 0.004 0.000 1.291 224 H CB -0.420 29.331 29.762 -0.018 0.000 1.369 224 H HN 0.169 nan 8.280 nan 0.000 0.492 225 E N -0.310 120.031 120.200 0.234 0.000 2.077 225 E HA -0.147 4.205 4.350 0.002 0.000 0.193 225 E C 2.397 179.066 176.600 0.115 0.000 0.989 225 E CA 0.861 57.353 56.400 0.154 0.000 0.800 225 E CB -0.076 29.678 29.700 0.089 0.000 0.746 225 E HN 0.236 nan 8.360 nan 0.000 0.452 226 L N 0.297 121.585 121.223 0.108 0.000 2.012 226 L HA -0.209 4.132 4.340 0.002 0.000 0.210 226 L C 2.127 179.059 176.870 0.103 0.000 1.073 226 L CA 1.927 56.825 54.840 0.096 0.000 0.748 226 L CB -0.889 41.233 42.059 0.104 0.000 0.891 226 L HN 0.270 nan 8.230 nan 0.000 0.431 227 Y N -0.439 119.854 120.300 -0.012 0.000 2.243 227 Y HA -0.046 4.506 4.550 0.004 0.000 0.293 227 Y C 2.445 178.322 175.900 -0.038 0.000 1.124 227 Y CA 1.321 59.394 58.100 -0.045 0.000 1.159 227 Y CB 0.077 38.470 38.460 -0.112 0.000 1.008 227 Y HN 0.074 nan 8.280 nan 0.000 0.527 228 R N -0.158 120.396 120.500 0.091 0.000 2.223 228 R HA 0.129 4.470 4.340 0.002 0.000 0.198 228 R C -0.013 176.305 176.300 0.028 0.000 0.984 228 R CA 0.574 56.705 56.100 0.051 0.000 1.018 228 R CB 0.163 30.557 30.300 0.156 0.000 0.945 228 R HN 0.443 nan 8.270 nan 0.000 0.479 229 Q N 1.268 121.095 119.800 0.044 0.000 2.831 229 Q HA 0.285 4.627 4.340 0.002 0.000 0.366 229 Q C -2.441 173.566 176.000 0.011 0.000 0.899 229 Q CA -1.632 54.185 55.803 0.024 0.000 0.987 229 Q CB 1.867 30.628 28.738 0.040 0.000 1.382 229 Q HN 0.063 nan 8.270 nan 0.000 0.403 230 P HA 0.069 nan 4.420 nan 0.000 0.275 230 P C 0.314 177.614 177.300 -0.001 0.000 1.228 230 P CA 0.102 63.197 63.100 -0.007 0.000 0.786 230 P CB 1.238 32.918 31.700 -0.032 0.000 0.927 231 A N 1.572 124.396 122.820 0.006 0.000 2.067 231 A HA -0.053 4.268 4.320 0.002 0.000 0.219 231 A C 0.772 178.357 177.584 0.002 0.000 1.158 231 A CA 1.435 53.475 52.037 0.005 0.000 0.661 231 A CB -0.430 18.574 19.000 0.006 0.000 0.801 231 A HN 0.577 nan 8.150 nan 0.000 0.452 232 D N -2.377 118.023 120.400 0.000 0.000 2.837 232 D HA 0.269 4.910 4.640 0.002 0.000 0.220 232 D C 0.351 176.651 176.300 0.000 0.000 1.236 232 D CA -0.567 53.434 54.000 0.001 0.000 0.838 232 D CB 1.641 42.443 40.800 0.003 0.000 1.647 232 D HN -0.036 nan 8.370 nan 0.000 0.486 233 L N 2.955 124.178 121.223 0.000 0.000 2.191 233 L HA -0.048 4.294 4.340 0.002 0.000 0.212 233 L C 1.467 178.345 176.870 0.013 0.000 1.103 233 L CA 2.094 56.934 54.840 -0.001 0.000 0.769 233 L CB -0.290 41.769 42.059 -0.001 0.000 0.908 233 L HN 0.477 nan 8.230 nan 0.000 0.438 234 D N -0.150 120.262 120.400 0.020 0.000 2.092 234 D HA -0.216 4.425 4.640 0.002 0.000 0.193 234 D C 2.128 178.468 176.300 0.065 0.000 0.994 234 D CA 1.696 55.718 54.000 0.038 0.000 0.828 234 D CB -0.092 40.720 40.800 0.020 0.000 0.963 234 D HN 0.437 nan 8.370 nan 0.000 0.450 235 A N 0.215 123.060 122.820 0.043 0.000 1.969 235 A HA 0.113 4.435 4.320 0.002 0.000 0.218 235 A C 2.329 179.962 177.584 0.082 0.000 1.169 235 A CA 1.973 54.049 52.037 0.065 0.000 0.635 235 A CB -0.928 18.090 19.000 0.029 0.000 0.810 235 A HN 0.344 nan 8.150 nan 0.000 0.445 236 A N -0.156 122.679 122.820 0.025 0.000 1.877 236 A HA -0.018 4.303 4.320 0.002 0.000 0.216 236 A C 2.091 179.667 177.584 -0.015 0.000 1.186 236 A CA 1.468 53.484 52.037 -0.035 0.000 0.620 236 A CB -0.538 18.422 19.000 -0.067 0.000 0.822 236 A HN 0.462 nan 8.150 nan 0.000 0.443 237 L N -2.285 118.955 121.223 0.028 0.000 2.313 237 L HA -0.031 4.311 4.340 0.002 0.000 0.214 237 L C 2.344 179.258 176.870 0.073 0.000 1.119 237 L CA 0.726 55.587 54.840 0.034 0.000 0.809 237 L CB -0.342 41.737 42.059 0.033 0.000 0.933 237 L HN 0.498 nan 8.230 nan 0.000 0.449 238 F N 0.415 120.370 119.950 0.009 0.000 2.163 238 F HA -0.180 4.347 4.527 0.001 0.000 0.297 238 F C 2.196 178.026 175.800 0.050 0.000 1.094 238 F CA 1.166 59.184 58.000 0.031 0.000 1.290 238 F CB 0.132 39.151 39.000 0.033 0.000 1.017 238 F HN -0.054 nan 8.300 nan 0.000 0.483 239 I N -0.064 120.624 120.570 0.197 0.000 2.928 239 I HA 0.263 4.434 4.170 0.002 0.000 0.266 239 I C 0.766 176.963 176.117 0.133 0.000 1.234 239 I CA 0.743 62.144 61.300 0.168 0.000 1.483 239 I CB -0.617 37.517 38.000 0.222 0.000 1.097 239 I HN 0.100 nan 8.210 nan 0.000 0.455 240 G N -0.510 108.335 108.800 0.076 0.000 2.576 240 G HA2 0.330 4.291 3.960 0.002 0.000 0.290 240 G HA3 0.330 4.291 3.960 0.002 0.000 0.290 240 G C -1.284 173.633 174.900 0.029 0.000 1.442 240 G CA -0.763 44.407 45.100 0.117 0.000 0.792 240 G HN -0.071 nan 8.290 nan 0.000 0.491 241 E N -0.829 119.396 120.200 0.042 0.000 2.409 241 E HA 0.529 4.881 4.350 0.002 0.000 0.257 241 E C 0.363 176.959 176.600 -0.007 0.000 1.150 241 E CA 0.285 56.694 56.400 0.016 0.000 0.942 241 E CB 1.444 31.164 29.700 0.032 0.000 0.979 241 E HN 1.042 nan 8.360 nan 0.000 0.447 242 G N 0.491 109.283 108.800 -0.013 0.000 2.755 242 G HA2 0.476 4.438 3.960 0.002 0.000 0.297 242 G HA3 0.476 4.438 3.960 0.002 0.000 0.297 242 G C -0.949 173.942 174.900 -0.015 0.000 1.441 242 G CA -0.765 44.316 45.100 -0.030 0.000 0.964 242 G HN 0.303 nan 8.290 nan 0.000 0.540 243 I N 1.535 122.107 120.570 0.003 0.000 2.353 243 I HA 0.487 4.659 4.170 0.002 0.000 0.293 243 I C 0.513 176.590 176.117 -0.066 0.000 0.992 243 I CA -1.022 60.272 61.300 -0.010 0.000 1.268 243 I CB 1.697 39.792 38.000 0.159 0.000 1.387 243 I HN 0.400 nan 8.210 nan 0.000 0.478 244 V N 3.187 122.950 119.914 -0.251 0.000 2.881 244 V HA 0.688 4.809 4.120 0.002 0.000 0.316 244 V C -1.035 174.757 176.094 -0.505 0.000 1.070 244 V CA -0.688 61.494 62.300 -0.196 0.000 0.976 244 V CB 1.986 33.736 31.823 -0.122 0.000 1.038 244 V HN 0.533 nan 8.190 nan 0.000 0.446 245 F N 1.303 121.265 119.950 0.020 0.000 2.615 245 F HA 0.646 5.174 4.527 0.002 0.000 0.312 245 F C -2.657 173.152 175.800 0.014 0.000 1.119 245 F CA -1.864 56.149 58.000 0.022 0.000 0.979 245 F CB 2.621 41.638 39.000 0.029 0.000 1.266 245 F HN 0.374 nan 8.300 nan 0.000 0.444 246 P HA 0.376 nan 4.420 nan 0.000 0.271 246 P C -1.056 176.314 177.300 0.117 0.000 1.220 246 P CA 0.141 63.308 63.100 0.113 0.000 0.768 246 P CB 1.175 32.923 31.700 0.080 0.000 0.848 247 A N 2.562 125.430 122.820 0.080 0.000 2.527 247 A HA 0.837 5.158 4.320 0.002 0.000 0.293 247 A C -1.313 176.292 177.584 0.035 0.000 1.117 247 A CA -0.680 51.391 52.037 0.056 0.000 0.723 247 A CB 1.775 20.808 19.000 0.055 0.000 1.313 247 A HN 0.508 nan 8.150 nan 0.000 0.411 248 A N 0.315 123.149 122.820 0.023 0.000 2.356 248 A HA 0.659 4.980 4.320 0.002 0.000 0.310 248 A C -1.040 176.551 177.584 0.010 0.000 1.075 248 A CA -0.468 51.578 52.037 0.016 0.000 0.746 248 A CB 0.856 19.864 19.000 0.013 0.000 1.221 248 A HN 1.208 nan 8.150 nan 0.000 0.443 249 L N 2.720 123.949 121.223 0.009 0.000 2.380 249 L HA 0.298 4.639 4.340 0.002 0.000 0.273 249 L C 0.068 176.941 176.870 0.004 0.000 1.138 249 L CA 0.319 55.163 54.840 0.006 0.000 0.832 249 L CB 0.258 42.321 42.059 0.006 0.000 1.124 249 L HN 0.786 nan 8.230 nan 0.000 0.454 250 N N 2.854 121.554 118.700 0.001 0.000 2.643 250 N HA 0.499 5.240 4.740 0.002 0.000 0.305 250 N C 0.057 175.567 175.510 0.000 0.000 1.283 250 N CA 0.015 53.065 53.050 0.000 0.000 0.946 250 N CB 1.049 39.535 38.487 -0.002 0.000 1.149 250 N HN 0.599 nan 8.380 nan 0.000 0.600 251 A N -0.526 122.294 122.820 -0.000 0.000 2.303 251 A HA 0.037 4.359 4.320 0.002 0.000 0.217 251 A C 0.344 177.928 177.584 -0.001 0.000 1.205 251 A CA 0.145 52.182 52.037 -0.000 0.000 0.875 251 A CB -0.152 18.848 19.000 0.000 0.000 0.910 251 A HN 0.634 nan 8.150 nan 0.000 0.501 252 D N -1.076 119.323 120.400 -0.002 0.000 2.388 252 D HA 0.274 4.916 4.640 0.002 0.000 0.221 252 D C 0.904 177.203 176.300 -0.003 0.000 1.133 252 D CA 0.305 54.304 54.000 -0.002 0.000 0.831 252 D CB -0.667 40.131 40.800 -0.003 0.000 0.962 252 D HN 0.612 nan 8.370 nan 0.000 0.502 253 G N 0.776 109.575 108.800 -0.002 0.000 2.298 253 G HA2 -0.187 3.775 3.960 0.002 0.000 0.287 253 G HA3 -0.187 3.775 3.960 0.002 0.000 0.287 253 G C 0.181 175.078 174.900 -0.004 0.000 1.075 253 G CA 0.529 45.628 45.100 -0.002 0.000 0.960 253 G HN 0.827 nan 8.290 nan 0.000 0.502 254 T N -3.243 111.308 114.554 -0.005 0.000 2.865 254 T HA 0.969 5.321 4.350 0.002 0.000 0.294 254 T C -0.303 174.393 174.700 -0.006 0.000 1.119 254 T CA 0.040 62.135 62.100 -0.008 0.000 1.007 254 T CB 2.419 71.280 68.868 -0.010 0.000 1.225 254 T HN 1.910 nan 8.240 nan 0.000 0.515 255 A N 0.857 123.672 122.820 -0.009 0.000 2.414 255 A HA 0.709 5.030 4.320 0.002 0.000 0.306 255 A C -1.344 176.233 177.584 -0.013 0.000 1.054 255 A CA -0.797 51.237 52.037 -0.006 0.000 0.724 255 A CB 1.271 20.271 19.000 0.001 0.000 1.267 255 A HN 0.789 nan 8.150 nan 0.000 0.418 256 D N 0.948 121.343 120.400 -0.008 0.000 2.264 256 D HA 0.541 5.183 4.640 0.002 0.000 0.250 256 D C -0.087 176.207 176.300 -0.011 0.000 1.113 256 D CA 0.362 54.355 54.000 -0.013 0.000 0.871 256 D CB 1.139 41.936 40.800 -0.006 0.000 1.167 256 D HN 0.839 nan 8.370 nan 0.000 0.447 257 C N 0.610 119.890 119.300 -0.035 0.000 3.288 257 C HA 0.490 4.952 4.460 0.002 0.000 0.318 257 C C 1.420 176.370 174.990 -0.066 0.000 1.356 257 C CA -0.887 58.111 59.018 -0.033 0.000 1.359 257 C CB 1.553 29.257 27.740 -0.059 0.000 1.688 257 C HN 0.667 nan 8.230 nan 0.000 0.467 258 R N -0.031 120.451 120.500 -0.030 0.000 2.241 258 R HA -0.086 4.255 4.340 0.002 0.000 0.224 258 R C 1.658 177.911 176.300 -0.078 0.000 1.101 258 R CA 1.274 57.362 56.100 -0.019 0.000 0.995 258 R CB -0.267 30.064 30.300 0.050 0.000 0.870 258 R HN 0.742 nan 8.270 nan 0.000 0.463 259 L N -0.702 120.394 121.223 -0.212 0.000 2.313 259 L HA 0.149 4.491 4.340 0.002 0.000 0.214 259 L C 0.682 177.463 176.870 -0.149 0.000 1.119 259 L CA 1.587 56.284 54.840 -0.239 0.000 0.809 259 L CB 0.205 41.954 42.059 -0.517 0.000 0.933 259 L HN 0.213 nan 8.230 nan 0.000 0.449 260 G N -0.688 108.034 108.800 -0.130 0.000 2.369 260 G HA2 0.030 3.992 3.960 0.002 0.000 0.293 260 G HA3 0.030 3.992 3.960 0.002 0.000 0.293 260 G C -1.274 173.584 174.900 -0.071 0.000 1.301 260 G CA -0.520 44.532 45.100 -0.080 0.000 0.913 260 G HN 0.233 nan 8.290 nan 0.000 0.540 261 R N 0.532 121.004 120.500 -0.047 0.000 2.308 261 R HA 0.519 4.861 4.340 0.002 0.000 0.325 261 R C -0.372 175.906 176.300 -0.036 0.000 1.161 261 R CA -0.360 55.718 56.100 -0.036 0.000 1.022 261 R CB -0.441 29.845 30.300 -0.024 0.000 1.091 261 R HN 0.399 nan 8.270 nan 0.000 0.497 262 L N 6.414 127.613 121.223 -0.041 0.000 2.317 262 L HA 0.510 4.851 4.340 0.002 0.000 0.281 262 L C -2.067 174.789 176.870 -0.023 0.000 1.024 262 L CA -2.756 52.062 54.840 -0.037 0.000 0.810 262 L CB 1.797 43.824 42.059 -0.054 0.000 1.240 262 L HN 0.450 nan 8.230 nan 0.000 0.427 263 P HA 0.084 nan 4.420 nan 0.000 0.265 263 P C -0.743 176.551 177.300 -0.011 0.000 1.193 263 P CA 0.095 63.188 63.100 -0.012 0.000 0.765 263 P CB 1.172 32.866 31.700 -0.009 0.000 0.823 264 V N 3.185 123.095 119.914 -0.007 0.000 3.114 264 V HA 0.300 4.422 4.120 0.002 0.000 0.308 264 V C -1.235 174.858 176.094 -0.002 0.000 1.168 264 V CA -0.726 61.571 62.300 -0.005 0.000 1.015 264 V CB 2.546 34.367 31.823 -0.003 0.000 1.050 264 V HN 0.374 nan 8.190 nan 0.000 0.433 265 Q N 2.418 122.217 119.800 -0.001 0.000 2.314 265 Q HA 0.717 5.059 4.340 0.002 0.000 0.259 265 Q C -0.942 175.059 176.000 0.001 0.000 0.951 265 Q CA -0.108 55.696 55.803 0.001 0.000 0.909 265 Q CB 1.757 30.498 28.738 0.004 0.000 1.236 265 Q HN 0.719 nan 8.270 nan 0.000 0.444 266 S N 0.395 116.097 115.700 0.002 0.000 2.622 266 S HA 0.550 5.022 4.470 0.002 0.000 0.275 266 S C -0.384 174.218 174.600 0.003 0.000 1.112 266 S CA 0.024 58.225 58.200 0.003 0.000 0.837 266 S CB 1.049 64.250 63.200 0.003 0.000 1.082 266 S HN 0.677 nan 8.310 nan 0.000 0.456 267 G N 0.868 109.670 108.800 0.003 0.000 2.945 267 G HA2 0.555 4.516 3.960 0.002 0.000 0.225 267 G HA3 0.555 4.516 3.960 0.002 0.000 0.225 267 G C 0.702 175.604 174.900 0.003 0.000 1.046 267 G CA 0.630 45.732 45.100 0.003 0.000 0.842 267 G HN 1.186 nan 8.290 nan 0.000 0.543 268 A N 1.160 123.983 122.820 0.004 0.000 2.532 268 A HA 0.427 4.748 4.320 0.002 0.000 0.248 268 A C -1.822 175.764 177.584 0.004 0.000 1.118 268 A CA -0.090 51.949 52.037 0.004 0.000 0.805 268 A CB -0.357 18.646 19.000 0.005 0.000 1.068 268 A HN 0.203 nan 8.150 nan 0.000 0.518 269 P HA 0.421 nan 4.420 nan 0.000 0.287 269 P C -0.254 177.049 177.300 0.004 0.000 1.281 269 P CA 0.250 63.352 63.100 0.004 0.000 0.781 269 P CB 0.826 32.529 31.700 0.004 0.000 0.903 270 A N 3.219 126.041 122.820 0.003 0.000 2.624 270 A HA 0.290 4.611 4.320 0.002 0.000 0.231 270 A C 1.613 179.199 177.584 0.004 0.000 1.034 270 A CA 1.210 53.248 52.037 0.003 0.000 0.754 270 A CB -1.376 17.626 19.000 0.002 0.000 0.953 270 A HN 0.976 nan 8.150 nan 0.000 0.509 271 G N 1.328 110.131 108.800 0.005 0.000 2.253 271 G HA2 -0.226 3.736 3.960 0.002 0.000 0.251 271 G HA3 -0.226 3.736 3.960 0.002 0.000 0.251 271 G C 0.516 175.420 174.900 0.007 0.000 0.998 271 G CA 0.587 45.690 45.100 0.006 0.000 0.621 271 G HN 1.526 nan 8.290 nan 0.000 0.524 272 T N 2.915 117.473 114.554 0.007 0.000 2.871 272 T HA 0.399 4.750 4.350 0.002 0.000 0.296 272 T C 0.871 175.578 174.700 0.011 0.000 0.998 272 T CA 0.207 62.312 62.100 0.008 0.000 1.162 272 T CB 0.604 69.477 68.868 0.008 0.000 0.947 272 T HN 0.491 nan 8.240 nan 0.000 0.536 273 R N 1.847 122.354 120.500 0.012 0.000 2.490 273 R HA 0.621 4.963 4.340 0.002 0.000 0.278 273 R C 0.841 177.151 176.300 0.017 0.000 1.069 273 R CA -0.458 55.652 56.100 0.016 0.000 1.080 273 R CB 1.076 31.386 30.300 0.016 0.000 1.030 273 R HN 0.845 nan 8.270 nan 0.000 0.491 274 G N 0.179 108.992 108.800 0.023 0.000 2.588 274 G HA2 0.269 4.231 3.960 0.002 0.000 0.281 274 G HA3 0.269 4.231 3.960 0.002 0.000 0.281 274 G C -1.357 173.563 174.900 0.034 0.000 1.223 274 G CA -0.444 44.670 45.100 0.023 0.000 0.871 274 G HN 0.411 nan 8.290 nan 0.000 0.492 275 T N 0.796 115.370 114.554 0.033 0.000 2.807 275 T HA 0.602 4.953 4.350 0.002 0.000 0.279 275 T C -0.398 174.335 174.700 0.055 0.000 0.993 275 T CA -0.227 61.902 62.100 0.048 0.000 0.970 275 T CB 1.651 70.537 68.868 0.029 0.000 0.950 275 T HN 0.400 nan 8.240 nan 0.000 0.441 276 L N 3.396 124.676 121.223 0.096 0.000 2.312 276 L HA 0.612 4.953 4.340 0.002 0.000 0.281 276 L C -0.922 176.020 176.870 0.120 0.000 1.070 276 L CA -0.875 54.025 54.840 0.100 0.000 0.805 276 L CB 1.114 43.247 42.059 0.122 0.000 1.174 276 L HN 0.417 nan 8.230 nan 0.000 0.434 277 L N 5.869 127.129 121.223 0.061 0.000 2.376 277 L HA 0.576 4.918 4.340 0.002 0.000 0.275 277 L C -0.925 175.945 176.870 0.001 0.000 0.987 277 L CA -0.039 54.820 54.840 0.033 0.000 0.828 277 L CB 1.524 43.571 42.059 -0.020 0.000 1.249 277 L HN 0.368 nan 8.230 nan 0.000 0.409 278 I N 5.301 125.874 120.570 0.005 0.000 2.378 278 I HA 0.487 4.658 4.170 0.002 0.000 0.291 278 I C 0.000 176.015 176.117 -0.171 0.000 0.992 278 I CA -0.891 60.344 61.300 -0.108 0.000 1.154 278 I CB 1.142 39.042 38.000 -0.167 0.000 1.315 278 I HN 0.484 nan 8.210 nan 0.000 0.448 279 R N 6.334 126.733 120.500 -0.168 0.000 2.539 279 R HA 0.219 4.561 4.340 0.002 0.000 0.275 279 R C -1.731 174.476 176.300 -0.154 0.000 1.077 279 R CA -1.984 54.052 56.100 -0.107 0.000 1.097 279 R CB 0.277 30.569 30.300 -0.015 0.000 1.018 279 R HN 0.293 nan 8.270 nan 0.000 0.483 280 P HA -0.181 nan 4.420 nan 0.000 0.216 280 P C 0.974 178.314 177.300 0.067 0.000 1.150 280 P CA 1.184 64.316 63.100 0.052 0.000 0.837 280 P CB 0.169 31.936 31.700 0.112 0.000 0.786 281 E N 0.558 120.791 120.200 0.055 0.000 2.401 281 E HA -0.218 4.133 4.350 0.002 0.000 0.199 281 E C 1.477 178.110 176.600 0.054 0.000 1.023 281 E CA 1.169 57.610 56.400 0.068 0.000 0.859 281 E CB -0.801 28.940 29.700 0.068 0.000 0.780 281 E HN 0.412 nan 8.360 nan 0.000 0.523 282 Q N -0.437 119.351 119.800 -0.021 0.000 2.331 282 Q HA 0.023 4.364 4.340 0.002 0.000 0.203 282 Q C -0.093 175.934 176.000 0.045 0.000 0.944 282 Q CA 0.209 55.995 55.803 -0.029 0.000 0.892 282 Q CB 0.053 28.724 28.738 -0.112 0.000 0.983 282 Q HN 0.232 nan 8.270 nan 0.000 0.482 283 Y N 1.290 121.638 120.300 0.081 0.000 2.411 283 Y HA 0.103 4.656 4.550 0.003 0.000 0.333 283 Y C 0.637 176.598 175.900 0.101 0.000 1.186 283 Y CA -0.706 57.446 58.100 0.087 0.000 1.381 283 Y CB 0.797 39.304 38.460 0.079 0.000 1.273 283 Y HN -0.060 nan 8.280 nan 0.000 0.546 284 S N 2.708 118.598 115.700 0.316 0.000 2.607 284 S HA 0.745 5.217 4.470 0.002 0.000 0.273 284 S C -1.527 173.157 174.600 0.141 0.000 1.148 284 S CA -1.116 57.214 58.200 0.215 0.000 0.833 284 S CB 1.815 65.182 63.200 0.278 0.000 1.130 284 S HN 0.539 nan 8.310 nan 0.000 0.470 285 L N 1.697 122.906 121.223 -0.024 0.000 2.362 285 L HA 0.626 4.968 4.340 0.002 0.000 0.275 285 L C -1.476 175.221 176.870 -0.287 0.000 0.998 285 L CA -0.493 54.321 54.840 -0.043 0.000 0.820 285 L CB 1.743 43.794 42.059 -0.014 0.000 1.270 285 L HN 0.902 nan 8.230 nan 0.000 0.415 286 H N 2.111 121.161 119.070 -0.034 0.000 2.768 286 H HA 0.558 5.115 4.556 0.002 0.000 0.371 286 H C -2.051 173.250 175.328 -0.045 0.000 1.151 286 H CA -1.254 54.727 56.048 -0.112 0.000 1.165 286 H CB 1.292 30.955 29.762 -0.164 0.000 1.722 286 H HN 0.437 nan 8.280 nan 0.000 0.543 287 P HA 0.225 nan 4.420 nan 0.000 0.277 287 P C -0.641 176.680 177.300 0.035 0.000 1.240 287 P CA -0.502 62.627 63.100 0.049 0.000 0.798 287 P CB 0.797 32.528 31.700 0.052 0.000 0.979 288 H N -0.632 118.445 119.070 0.011 0.000 2.547 288 H HA 0.241 4.798 4.556 0.001 0.000 0.362 288 H C 0.752 176.079 175.328 -0.001 0.000 1.181 288 H CA -0.654 55.377 56.048 -0.028 0.000 1.376 288 H CB 0.542 30.294 29.762 -0.016 0.000 1.488 288 H HN 0.480 nan 8.280 nan 0.000 0.583 289 S N 0.630 116.403 115.700 0.121 0.000 2.576 289 S HA 0.316 4.787 4.470 0.002 0.000 0.272 289 S C 0.513 175.139 174.600 0.043 0.000 1.352 289 S CA -0.505 57.726 58.200 0.052 0.000 1.021 289 S CB 0.456 63.663 63.200 0.012 0.000 0.887 289 S HN 0.825 nan 8.310 nan 0.000 0.542 290 A N 2.766 125.591 122.820 0.008 0.000 2.561 290 A HA 0.437 4.759 4.320 0.002 0.000 0.234 290 A C -1.662 175.894 177.584 -0.048 0.000 1.055 290 A CA -0.929 51.092 52.037 -0.026 0.000 0.756 290 A CB -0.937 18.042 19.000 -0.034 0.000 0.986 290 A HN 0.812 nan 8.150 nan 0.000 0.505 291 P HA 0.293 nan 4.420 nan 0.000 0.275 291 P C 0.609 177.857 177.300 -0.088 0.000 1.228 291 P CA 0.294 63.328 63.100 -0.110 0.000 0.786 291 P CB 1.258 32.801 31.700 -0.262 0.000 0.927 292 A N 2.324 125.110 122.820 -0.056 0.000 1.972 292 A HA 0.262 4.584 4.320 0.002 0.000 0.219 292 A C 1.084 178.638 177.584 -0.050 0.000 1.169 292 A CA 1.745 53.754 52.037 -0.046 0.000 0.635 292 A CB -0.685 18.296 19.000 -0.033 0.000 0.810 292 A HN 0.802 nan 8.150 nan 0.000 0.446 293 A N -2.099 120.689 122.820 -0.055 0.000 2.606 293 A HA 0.664 4.985 4.320 0.002 0.000 0.293 293 A C -0.687 176.863 177.584 -0.058 0.000 1.082 293 A CA -0.194 51.814 52.037 -0.048 0.000 0.685 293 A CB 0.962 19.949 19.000 -0.021 0.000 1.284 293 A HN 0.341 nan 8.150 nan 0.000 0.408 294 S N 0.832 116.499 115.700 -0.055 0.000 2.571 294 S HA 0.694 5.166 4.470 0.002 0.000 0.284 294 S C -0.979 173.589 174.600 -0.053 0.000 1.128 294 S CA -0.453 57.723 58.200 -0.039 0.000 0.970 294 S CB 1.080 64.211 63.200 -0.115 0.000 1.039 294 S HN 0.539 nan 8.310 nan 0.000 0.485 295 I N 2.738 123.280 120.570 -0.047 0.000 2.466 295 I HA 0.316 4.487 4.170 0.002 0.000 0.289 295 I C -0.331 175.738 176.117 -0.080 0.000 1.026 295 I CA -0.539 60.741 61.300 -0.033 0.000 1.078 295 I CB 1.476 39.483 38.000 0.011 0.000 1.249 295 I HN 0.675 nan 8.210 nan 0.000 0.429 296 H N 3.820 122.913 119.070 0.037 0.000 2.764 296 H HA 0.531 5.087 4.556 0.001 0.000 0.341 296 H C 0.200 175.541 175.328 0.021 0.000 1.072 296 H CA 0.313 56.379 56.048 0.030 0.000 1.444 296 H CB 1.024 30.801 29.762 0.024 0.000 1.458 296 H HN 0.787 nan 8.280 nan 0.000 0.572 297 A N 2.965 125.850 122.820 0.108 0.000 2.469 297 A HA 0.648 4.970 4.320 0.002 0.000 0.299 297 A C -1.203 176.415 177.584 0.056 0.000 1.098 297 A CA -0.680 51.394 52.037 0.061 0.000 0.737 297 A CB 1.412 20.426 19.000 0.024 0.000 1.312 297 A HN 0.488 nan 8.150 nan 0.000 0.414 298 V N 1.442 121.379 119.914 0.038 0.000 2.487 298 V HA 0.340 4.461 4.120 0.002 0.000 0.298 298 V C -0.181 175.923 176.094 0.017 0.000 1.028 298 V CA -0.634 61.683 62.300 0.028 0.000 0.860 298 V CB 1.690 33.529 31.823 0.026 0.000 0.991 298 V HN 0.684 nan 8.190 nan 0.000 0.427 299 V N 6.744 126.665 119.914 0.013 0.000 2.479 299 V HA 0.116 4.238 4.120 0.002 0.000 0.281 299 V C 1.033 177.132 176.094 0.007 0.000 1.031 299 V CA 0.424 62.729 62.300 0.008 0.000 1.038 299 V CB 0.691 32.517 31.823 0.005 0.000 0.981 299 V HN 0.738 nan 8.190 nan 0.000 0.478 300 L N 4.385 125.612 121.223 0.006 0.000 2.189 300 L HA 0.209 4.551 4.340 0.002 0.000 0.199 300 L C 0.980 177.853 176.870 0.004 0.000 1.074 300 L CA 0.877 55.720 54.840 0.005 0.000 0.783 300 L CB -0.067 41.995 42.059 0.005 0.000 0.955 300 L HN 0.751 nan 8.230 nan 0.000 0.460 301 K N -1.883 118.519 120.400 0.003 0.000 2.499 301 K HA 0.554 4.876 4.320 0.002 0.000 0.277 301 K C -1.068 175.535 176.600 0.004 0.000 1.025 301 K CA -0.778 55.511 56.287 0.003 0.000 0.900 301 K CB 2.011 34.513 32.500 0.003 0.000 1.494 301 K HN -0.383 nan 8.250 nan 0.000 0.442 302 T N 1.120 115.678 114.554 0.006 0.000 3.186 302 T HA 0.333 4.684 4.350 0.002 0.000 0.320 302 T C -1.552 173.155 174.700 0.012 0.000 0.955 302 T CA -0.486 61.620 62.100 0.009 0.000 1.030 302 T CB 1.295 70.169 68.868 0.010 0.000 1.013 302 T HN 0.555 nan 8.240 nan 0.000 0.454 303 T N 6.544 121.107 114.554 0.015 0.000 2.893 303 T HA 0.417 4.768 4.350 0.002 0.000 0.324 303 T C -2.623 172.091 174.700 0.023 0.000 1.082 303 T CA -1.333 60.775 62.100 0.014 0.000 0.983 303 T CB 1.206 70.076 68.868 0.004 0.000 1.005 303 T HN 0.204 nan 8.240 nan 0.000 0.475 304 P HA 0.174 nan 4.420 nan 0.000 0.262 304 P C -0.062 177.249 177.300 0.018 0.000 1.182 304 P CA -0.079 63.051 63.100 0.051 0.000 0.761 304 P CB 0.638 32.394 31.700 0.093 0.000 0.795 305 K N 1.728 122.069 120.400 -0.098 0.000 2.263 305 K HA 0.582 4.904 4.320 0.002 0.000 0.249 305 K C 1.178 177.493 176.600 -0.476 0.000 1.076 305 K CA -0.932 55.192 56.287 -0.272 0.000 0.884 305 K CB 0.496 32.712 32.500 -0.473 0.000 1.394 305 K HN 0.173 nan 8.250 nan 0.000 0.476 306 A N 0.788 123.266 122.820 -0.570 0.000 1.883 306 A HA -0.163 4.158 4.320 0.002 0.000 0.217 306 A C 1.423 178.556 177.584 -0.753 0.000 1.186 306 A CA 1.719 53.349 52.037 -0.679 0.000 0.624 306 A CB -0.224 18.435 19.000 -0.569 0.000 0.822 306 A HN 0.583 nan 8.150 nan 0.000 0.444 307 R N -1.260 118.730 120.500 -0.849 0.000 2.437 307 R HA 0.256 4.598 4.340 0.002 0.000 0.257 307 R C -0.401 175.729 176.300 -0.284 0.000 0.927 307 R CA 0.530 56.260 56.100 -0.617 0.000 1.078 307 R CB 0.287 30.227 30.300 -0.600 0.000 1.161 307 R HN 0.914 nan 8.270 nan 0.000 0.529 308 H N -3.606 115.353 119.070 -0.186 0.000 2.887 308 H HA 0.362 4.916 4.556 -0.004 0.000 0.290 308 H C -1.328 173.949 175.328 -0.085 0.000 1.429 308 H CA -0.946 55.037 56.048 -0.108 0.000 1.137 308 H CB 0.636 30.336 29.762 -0.103 0.000 1.824 308 H HN -0.211 nan 8.280 nan 0.000 0.520 309 T N 0.515 115.176 114.554 0.178 0.000 2.823 309 T HA 0.293 4.645 4.350 0.002 0.000 0.279 309 T C -0.498 174.283 174.700 0.135 0.000 0.998 309 T CA -0.802 61.371 62.100 0.121 0.000 0.994 309 T CB 1.494 70.397 68.868 0.059 0.000 0.960 309 T HN 0.610 nan 8.240 nan 0.000 0.448 310 E N 3.096 123.360 120.200 0.107 0.000 2.152 310 E HA 0.354 4.705 4.350 0.002 0.000 0.285 310 E C -0.887 175.720 176.600 0.011 0.000 1.043 310 E CA -0.329 56.096 56.400 0.042 0.000 0.839 310 E CB 0.336 30.057 29.700 0.034 0.000 1.069 310 E HN 0.498 nan 8.360 nan 0.000 0.399 311 I N 3.348 123.914 120.570 -0.007 0.000 2.378 311 I HA 0.190 4.362 4.170 0.002 0.000 0.291 311 I C -0.175 175.934 176.117 -0.012 0.000 0.992 311 I CA -0.662 60.634 61.300 -0.007 0.000 1.154 311 I CB 2.033 40.028 38.000 -0.008 0.000 1.315 311 I HN 0.362 nan 8.210 nan 0.000 0.448 312 S N 7.012 122.708 115.700 -0.006 0.000 2.499 312 S HA 0.685 5.156 4.470 0.002 0.000 0.279 312 S C -0.420 174.179 174.600 -0.002 0.000 1.219 312 S CA -0.455 57.742 58.200 -0.006 0.000 1.062 312 S CB 0.679 63.877 63.200 -0.003 0.000 0.978 312 S HN 0.312 nan 8.310 nan 0.000 0.489 313 L N 2.942 124.163 121.223 -0.002 0.000 2.436 313 L HA 0.544 4.885 4.340 0.002 0.000 0.268 313 L C -0.078 176.797 176.870 0.007 0.000 0.974 313 L CA -0.710 54.131 54.840 0.003 0.000 0.826 313 L CB 1.863 43.922 42.059 -0.000 0.000 1.291 313 L HN 0.515 nan 8.230 nan 0.000 0.406 314 R N 2.895 123.402 120.500 0.012 0.000 2.220 314 R HA 0.752 5.094 4.340 0.002 0.000 0.340 314 R C -0.915 175.399 176.300 0.024 0.000 1.076 314 R CA -0.003 56.107 56.100 0.016 0.000 0.920 314 R CB 0.753 31.063 30.300 0.017 0.000 1.062 314 R HN 0.730 nan 8.270 nan 0.000 0.469 315 A N 3.580 126.414 122.820 0.023 0.000 2.435 315 A HA 0.712 5.034 4.320 0.002 0.000 0.304 315 A C 0.526 178.129 177.584 0.031 0.000 1.064 315 A CA -0.264 51.793 52.037 0.032 0.000 0.727 315 A CB 1.406 20.421 19.000 0.026 0.000 1.284 315 A HN 1.017 nan 8.150 nan 0.000 0.415 316 G N 0.857 109.682 108.800 0.041 0.000 2.672 316 G HA2 -0.241 3.720 3.960 0.002 0.000 0.324 316 G HA3 -0.241 3.720 3.960 0.002 0.000 0.324 316 G C 0.115 175.032 174.900 0.028 0.000 1.286 316 G CA 0.830 45.952 45.100 0.036 0.000 1.004 316 G HN 0.990 nan 8.290 nan 0.000 0.548 317 Q N 2.200 122.014 119.800 0.023 0.000 2.647 317 Q HA 0.408 4.750 4.340 0.002 0.000 0.400 317 Q C -0.174 175.836 176.000 0.017 0.000 0.959 317 Q CA 0.543 56.357 55.803 0.019 0.000 1.079 317 Q CB 0.643 29.391 28.738 0.017 0.000 1.351 317 Q HN 0.743 nan 8.270 nan 0.000 0.411 318 T N -2.182 112.382 114.554 0.017 0.000 2.792 318 T HA 0.522 4.874 4.350 0.002 0.000 0.303 318 T C -0.387 174.320 174.700 0.012 0.000 1.310 318 T CA -0.586 61.523 62.100 0.014 0.000 1.007 318 T CB 1.930 70.807 68.868 0.014 0.000 1.335 318 T HN -0.069 nan 8.240 nan 0.000 0.504 319 V N 1.800 121.719 119.914 0.009 0.000 2.417 319 V HA 0.646 4.767 4.120 0.002 0.000 0.291 319 V C -0.815 175.280 176.094 0.003 0.000 1.024 319 V CA -0.660 61.644 62.300 0.006 0.000 0.861 319 V CB 1.340 33.166 31.823 0.005 0.000 0.985 319 V HN 0.732 nan 8.190 nan 0.000 0.436 320 L N 4.925 126.148 121.223 0.000 0.000 2.342 320 L HA 0.850 5.191 4.340 0.002 0.000 0.271 320 L C 0.188 177.051 176.870 -0.012 0.000 1.008 320 L CA 0.135 54.972 54.840 -0.005 0.000 0.818 320 L CB 2.409 44.465 42.059 -0.004 0.000 1.296 320 L HN 0.827 nan 8.230 nan 0.000 0.427 321 T N 3.008 117.550 114.554 -0.020 0.000 2.815 321 T HA 0.721 5.073 4.350 0.002 0.000 0.289 321 T C -0.745 173.928 174.700 -0.046 0.000 1.000 321 T CA -0.580 61.504 62.100 -0.028 0.000 0.958 321 T CB 0.265 69.117 68.868 -0.026 0.000 0.944 321 T HN 0.452 nan 8.240 nan 0.000 0.442 322 L N 3.071 124.262 121.223 -0.053 0.000 2.354 322 L HA 0.622 4.964 4.340 0.002 0.000 0.269 322 L C -0.331 176.469 176.870 -0.117 0.000 1.005 322 L CA -1.367 53.424 54.840 -0.081 0.000 0.819 322 L CB 1.808 43.830 42.059 -0.062 0.000 1.311 322 L HN 0.558 nan 8.230 nan 0.000 0.423 323 N N 3.192 121.766 118.700 -0.209 0.000 2.426 323 N HA 0.736 5.478 4.740 0.002 0.000 0.275 323 N C -0.785 174.589 175.510 -0.227 0.000 1.019 323 N CA -0.160 52.675 53.050 -0.359 0.000 0.941 323 N CB 1.964 39.922 38.487 -0.882 0.000 1.123 323 N HN 0.453 nan 8.380 nan 0.000 0.486 331 S N 2.270 117.973 115.700 0.004 0.000 2.565 331 S HA 0.400 4.871 4.470 0.002 0.000 0.274 331 S C -0.182 174.421 174.600 0.005 0.000 1.309 331 S CA -0.366 57.836 58.200 0.004 0.000 1.043 331 S CB 0.636 63.839 63.200 0.004 0.000 0.939 331 S HN 0.625 nan 8.310 nan 0.000 0.504 332 D N 3.370 123.773 120.400 0.005 0.000 2.688 332 D HA 0.417 5.058 4.640 0.002 0.000 0.228 332 D C 0.857 177.161 176.300 0.006 0.000 1.116 332 D CA 0.501 54.504 54.000 0.005 0.000 1.023 332 D CB 0.080 40.883 40.800 0.005 0.000 1.100 332 D HN 0.754 nan 8.370 nan 0.000 0.487 333 G N 0.148 108.952 108.800 0.007 0.000 4.616 333 G HA2 -0.043 3.919 3.960 0.002 0.000 0.214 333 G HA3 -0.043 3.919 3.960 0.002 0.000 0.214 333 G C 0.489 175.395 174.900 0.010 0.000 0.653 333 G CA -0.429 44.675 45.100 0.008 0.000 0.816 333 G HN 0.309 nan 8.290 nan 0.000 0.601 334 I N 1.961 122.537 120.570 0.010 0.000 2.938 334 I HA 0.262 4.433 4.170 0.002 0.000 0.285 334 I C 0.484 176.612 176.117 0.019 0.000 1.182 334 I CA 0.241 61.548 61.300 0.012 0.000 1.388 334 I CB 1.344 39.349 38.000 0.010 0.000 1.390 334 I HN 0.026 nan 8.210 nan 0.000 0.600 335 S N 3.508 119.224 115.700 0.026 0.000 2.554 335 S HA 0.738 5.209 4.470 0.002 0.000 0.278 335 S C -0.272 174.354 174.600 0.043 0.000 1.242 335 S CA -0.555 57.671 58.200 0.043 0.000 1.051 335 S CB 1.486 64.719 63.200 0.056 0.000 0.986 335 S HN 0.691 nan 8.310 nan 0.000 0.502 336 A N 2.381 125.229 122.820 0.047 0.000 2.588 336 A HA 0.803 5.125 4.320 0.002 0.000 0.290 336 A C -1.573 176.014 177.584 0.005 0.000 1.136 336 A CA -0.648 51.400 52.037 0.018 0.000 0.681 336 A CB 1.089 20.081 19.000 -0.013 0.000 1.282 336 A HN 0.583 nan 8.150 nan 0.000 0.421 337 V N 0.950 120.829 119.914 -0.057 0.000 2.409 337 V HA 0.471 4.592 4.120 0.002 0.000 0.291 337 V C -0.693 175.325 176.094 -0.127 0.000 1.020 337 V CA -0.484 61.753 62.300 -0.106 0.000 0.848 337 V CB 1.207 32.968 31.823 -0.103 0.000 0.990 337 V HN 0.784 nan 8.190 nan 0.000 0.430 338 L N 5.513 126.706 121.223 -0.051 0.000 2.290 338 L HA 0.470 4.812 4.340 0.002 0.000 0.284 338 L C -0.043 176.900 176.870 0.122 0.000 1.078 338 L CA 0.488 55.314 54.840 -0.023 0.000 0.815 338 L CB 0.158 42.216 42.059 -0.002 0.000 1.162 338 L HN 0.658 nan 8.230 nan 0.000 0.435 339 H N 4.545 123.599 119.070 -0.028 0.000 2.499 339 H HA 0.536 5.095 4.556 0.005 0.000 0.340 339 H C -1.092 174.224 175.328 -0.020 0.000 1.148 339 H CA -1.131 54.903 56.048 -0.023 0.000 1.215 339 H CB 2.229 31.990 29.762 -0.002 0.000 1.529 339 H HN 0.516 nan 8.280 nan 0.000 0.510 340 L N 2.520 123.803 121.223 0.099 0.000 2.325 340 L HA 0.234 4.575 4.340 0.002 0.000 0.281 340 L C -0.880 175.998 176.870 0.013 0.000 1.004 340 L CA -0.628 54.234 54.840 0.037 0.000 0.823 340 L CB 1.358 43.427 42.059 0.016 0.000 1.236 340 L HN 0.590 nan 8.230 nan 0.000 0.415 341 D N 4.718 125.118 120.400 -0.001 0.000 2.380 341 D HA 0.585 5.226 4.640 0.002 0.000 0.230 341 D C 0.376 176.657 176.300 -0.031 0.000 1.154 341 D CA 1.254 55.237 54.000 -0.028 0.000 0.859 341 D CB 0.713 41.476 40.800 -0.063 0.000 1.045 341 D HN 1.016 nan 8.370 nan 0.000 0.495 342 G N 3.958 112.740 108.800 -0.030 0.000 2.781 342 G HA2 -0.132 3.829 3.960 0.002 0.000 0.683 342 G HA3 -0.132 3.829 3.960 0.002 0.000 0.683 342 G C -2.604 172.282 174.900 -0.023 0.000 1.390 342 G CA -0.676 44.407 45.100 -0.028 0.000 0.850 342 G HN 0.541 nan 8.290 nan 0.000 0.557 343 P HA 0.536 nan 4.420 nan 0.000 0.274 343 P C 0.369 177.660 177.300 -0.015 0.000 1.237 343 P CA 0.507 63.594 63.100 -0.023 0.000 0.793 343 P CB 0.975 32.658 31.700 -0.030 0.000 0.977 344 A N 2.498 125.314 122.820 -0.006 0.000 2.296 344 A HA 0.446 4.768 4.320 0.002 0.000 0.264 344 A C 0.331 177.908 177.584 -0.012 0.000 1.097 344 A CA -0.589 51.452 52.037 0.007 0.000 0.811 344 A CB -0.273 18.745 19.000 0.031 0.000 1.072 344 A HN 0.538 nan 8.150 nan 0.000 0.495 345 L N 0.102 121.311 121.223 -0.023 0.000 2.357 345 L HA 0.533 4.874 4.340 0.002 0.000 0.273 345 L C -0.530 176.231 176.870 -0.181 0.000 1.080 345 L CA -0.175 54.566 54.840 -0.164 0.000 0.803 345 L CB 0.895 42.824 42.059 -0.218 0.000 1.174 345 L HN 0.700 nan 8.230 nan 0.000 0.443 346 F N 2.215 121.853 119.950 -0.519 0.000 2.529 346 F HA 0.562 5.090 4.527 0.002 0.000 0.320 346 F C -1.296 174.145 175.800 -0.599 0.000 1.118 346 F CA -0.714 57.057 58.000 -0.382 0.000 0.915 346 F CB 1.314 40.202 39.000 -0.187 0.000 1.161 346 F HN 0.105 nan 8.300 nan 0.000 0.445 347 F N 6.174 125.660 119.950 -0.773 0.000 2.445 347 F HA 0.481 5.009 4.527 0.002 0.000 0.348 347 F C -2.054 173.250 175.800 -0.827 0.000 1.125 347 F CA -2.006 55.665 58.000 -0.549 0.000 0.983 347 F CB 0.898 39.713 39.000 -0.309 0.000 1.198 347 F HN 0.330 nan 8.300 nan 0.000 0.436 348 P HA 0.142 nan 4.420 nan 0.000 0.266 348 P C 0.471 177.711 177.300 -0.101 0.000 1.195 348 P CA -0.139 62.849 63.100 -0.186 0.000 0.768 348 P CB 0.636 32.361 31.700 0.043 0.000 0.838 349 G N 0.000 108.767 108.800 -0.056 0.000 5.446 349 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 349 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 349 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 349 G HN 0.000 nan 8.290 nan 0.000 0.925