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 3cdx_1_B DATA FIRST_RESID 8 DATA SEQUENCE SRIACDIDFD RDGRQAGYAR APLSRNNSGW GTVEIPITVV KNGSGPTVLL DATA SEQUENCE TGGVHGDEYE GQIAISDLAR RLRPEEVQGR VIMLPAVNMP AIQSDTRLSP DATA SEQUENCE VDGRDINRCF PGDPRGTFSQ MLAHFLDSVI LPMADISVDM HTAGHSYDST DATA SEQUENCE PSTNMHYLAD PALRARTLAA AEAFGAPHNV VXXXXXXGST FTSCVERRGI DATA SEQUENCE VSLGTELGGW GRVNIEGVRI GKRGILNVLK HMGVIEGTPE TAQRGGAAGT DATA SEQUENCE RHMMVREADA YVMAPRTGLF EPTHYVGEEV RTGETAGWIH FVEDVDTAPL DATA SEQUENCE ELLYRRDGIV WFGAGPGRVT RGDAVAVVME DYND 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.684 174.600 0.141 0.000 1.055 8 S CA 0.000 58.341 58.200 0.234 0.000 1.107 8 S CB 0.000 63.450 63.200 0.416 0.000 0.593 9 R N 2.387 122.931 120.500 0.074 0.000 2.235 9 R HA 0.192 4.532 4.340 -0.001 0.000 0.213 9 R C 0.426 176.735 176.300 0.014 0.000 1.059 9 R CA 0.722 56.846 56.100 0.040 0.000 0.997 9 R CB -0.173 30.135 30.300 0.013 0.000 0.884 9 R HN 0.565 nan 8.270 nan 0.000 0.462 10 I N 2.058 122.616 120.570 -0.019 0.000 2.436 10 I HA 0.058 4.227 4.170 -0.001 0.000 0.289 10 I C 0.384 176.456 176.117 -0.076 0.000 1.083 10 I CA -0.361 60.832 61.300 -0.179 0.000 1.372 10 I CB 0.811 38.458 38.000 -0.588 0.000 1.408 10 I HN 0.062 nan 8.210 nan 0.000 0.516 11 A N 6.519 129.316 122.820 -0.039 0.000 2.327 11 A HA 0.496 4.816 4.320 -0.001 0.000 0.283 11 A C -0.534 177.094 177.584 0.073 0.000 1.127 11 A CA -0.318 51.749 52.037 0.051 0.000 0.810 11 A CB 1.030 20.060 19.000 0.050 0.000 1.066 11 A HN 0.839 nan 8.150 nan 0.000 0.492 12 C N 2.044 121.441 119.300 0.162 0.000 2.716 12 C HA 0.496 4.956 4.460 -0.001 0.000 0.366 12 C C -0.344 174.726 174.990 0.134 0.000 1.073 12 C CA -0.738 58.393 59.018 0.188 0.000 1.260 12 C CB 0.689 28.649 27.740 0.367 0.000 1.755 12 C HN 0.889 nan 8.230 nan 0.000 0.475 13 D N 3.707 124.143 120.400 0.062 0.000 2.340 13 D HA 0.192 4.831 4.640 -0.001 0.000 0.217 13 D C 0.678 176.940 176.300 -0.063 0.000 1.081 13 D CA 0.420 54.431 54.000 0.018 0.000 0.842 13 D CB 0.265 41.074 40.800 0.016 0.000 0.934 13 D HN 0.611 nan 8.370 nan 0.000 0.511 14 I N 1.341 121.815 120.570 -0.160 0.000 2.588 14 I HA -0.032 4.137 4.170 -0.001 0.000 0.283 14 I C 0.613 176.438 176.117 -0.487 0.000 1.119 14 I CA -0.075 60.969 61.300 -0.426 0.000 1.419 14 I CB 0.708 38.248 38.000 -0.766 0.000 1.394 14 I HN -0.286 nan 8.210 nan 0.000 0.562 15 D N 6.481 126.673 120.400 -0.348 0.000 2.456 15 D HA 0.152 4.792 4.640 -0.001 0.000 0.219 15 D C 0.547 176.736 176.300 -0.185 0.000 1.126 15 D CA -0.287 53.605 54.000 -0.180 0.000 0.890 15 D CB 0.360 41.114 40.800 -0.076 0.000 1.025 15 D HN 0.252 nan 8.370 nan 0.000 0.511 16 F N 0.942 120.901 119.950 0.016 0.000 2.641 16 F HA -0.007 4.519 4.527 -0.001 0.000 0.298 16 F C 1.740 177.544 175.800 0.007 0.000 1.146 16 F CA 0.403 58.409 58.000 0.010 0.000 1.464 16 F CB 0.219 39.223 39.000 0.007 0.000 1.101 16 F HN 0.285 nan 8.300 nan 0.000 0.585 17 D N -0.233 120.248 120.400 0.135 0.000 2.349 17 D HA 0.022 4.662 4.640 -0.001 0.000 0.214 17 D C 0.866 177.191 176.300 0.042 0.000 1.063 17 D CA 0.084 54.133 54.000 0.082 0.000 0.847 17 D CB 0.004 40.845 40.800 0.069 0.000 0.933 17 D HN 0.188 nan 8.370 nan 0.000 0.513 18 R N 1.501 122.013 120.500 0.020 0.000 2.340 18 R HA 0.094 4.434 4.340 -0.001 0.000 0.300 18 R C -0.481 175.821 176.300 0.004 0.000 1.069 18 R CA -0.418 55.682 56.100 0.000 0.000 0.984 18 R CB 0.569 30.854 30.300 -0.025 0.000 1.003 18 R HN -0.324 nan 8.270 nan 0.000 0.459 19 D N 2.498 122.901 120.400 0.005 0.000 2.443 19 D HA 0.386 5.026 4.640 -0.001 0.000 0.239 19 D C 0.613 176.911 176.300 -0.002 0.000 1.136 19 D CA 1.770 55.773 54.000 0.005 0.000 0.879 19 D CB 1.367 42.170 40.800 0.005 0.000 1.195 19 D HN 0.786 nan 8.370 nan 0.000 0.443 20 G N 1.476 110.276 108.800 -0.001 0.000 2.297 20 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.209 20 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.209 20 G C -0.976 173.919 174.900 -0.008 0.000 1.267 20 G CA -0.852 44.244 45.100 -0.006 0.000 1.127 20 G HN 0.596 nan 8.290 nan 0.000 0.498 21 R N 0.588 121.079 120.500 -0.016 0.000 2.439 21 R HA 0.598 4.938 4.340 -0.001 0.000 0.310 21 R C -0.921 175.355 176.300 -0.039 0.000 0.955 21 R CA -0.439 55.648 56.100 -0.021 0.000 0.853 21 R CB 1.156 31.447 30.300 -0.015 0.000 1.171 21 R HN 0.580 nan 8.270 nan 0.000 0.449 22 Q N 2.126 121.892 119.800 -0.057 0.000 2.330 22 Q HA 0.562 4.902 4.340 -0.001 0.000 0.269 22 Q C -1.333 174.612 176.000 -0.092 0.000 1.022 22 Q CA -0.689 55.063 55.803 -0.085 0.000 0.796 22 Q CB 2.513 31.171 28.738 -0.133 0.000 1.271 22 Q HN 0.643 nan 8.270 nan 0.000 0.450 23 A N 1.834 124.594 122.820 -0.100 0.000 2.319 23 A HA 0.934 5.254 4.320 -0.001 0.000 0.310 23 A C -0.266 177.192 177.584 -0.211 0.000 1.152 23 A CA -0.037 51.917 52.037 -0.138 0.000 0.783 23 A CB 1.181 20.117 19.000 -0.107 0.000 1.184 23 A HN 0.811 nan 8.150 nan 0.000 0.474 24 G N 0.417 109.018 108.800 -0.332 0.000 2.604 24 G HA2 0.584 4.543 3.960 -0.001 0.000 0.242 24 G HA3 0.584 4.543 3.960 -0.001 0.000 0.242 24 G C -1.837 172.619 174.900 -0.740 0.000 1.208 24 G CA -0.383 44.444 45.100 -0.454 0.000 0.912 24 G HN 0.602 nan 8.290 nan 0.000 0.502 25 Y N -0.257 120.062 120.300 0.031 0.000 2.504 25 Y HA 0.702 5.252 4.550 -0.001 0.000 0.344 25 Y C 0.446 176.372 175.900 0.043 0.000 1.023 25 Y CA -0.563 57.562 58.100 0.041 0.000 1.020 25 Y CB 2.264 40.740 38.460 0.026 0.000 1.282 25 Y HN 0.773 nan 8.280 nan 0.000 0.454 26 A N 2.672 125.609 122.820 0.194 0.000 2.327 26 A HA 0.722 5.042 4.320 -0.001 0.000 0.283 26 A C -0.331 177.265 177.584 0.020 0.000 1.127 26 A CA -0.810 51.258 52.037 0.051 0.000 0.810 26 A CB 0.357 19.273 19.000 -0.141 0.000 1.066 26 A HN 0.824 nan 8.150 nan 0.000 0.492 27 R N 1.690 122.173 120.500 -0.027 0.000 2.272 27 R HA 0.476 4.815 4.340 -0.001 0.000 0.323 27 R C -0.481 175.788 176.300 -0.050 0.000 1.002 27 R CA -0.178 55.917 56.100 -0.008 0.000 0.900 27 R CB 1.551 31.866 30.300 0.025 0.000 1.151 27 R HN 0.729 nan 8.270 nan 0.000 0.507 28 A N 5.015 127.817 122.820 -0.030 0.000 2.269 28 A HA 0.435 4.755 4.320 -0.001 0.000 0.302 28 A C -2.244 175.415 177.584 0.124 0.000 1.266 28 A CA -1.852 50.177 52.037 -0.014 0.000 0.894 28 A CB 0.258 19.259 19.000 0.002 0.000 1.147 28 A HN 0.343 nan 8.150 nan 0.000 0.537 29 P HA 0.231 nan 4.420 nan 0.000 0.267 29 P C -0.764 176.653 177.300 0.194 0.000 1.205 29 P CA 0.250 63.419 63.100 0.115 0.000 0.765 29 P CB 0.513 32.258 31.700 0.076 0.000 0.828 30 L N 2.571 123.863 121.223 0.114 0.000 2.485 30 L HA 0.274 4.613 4.340 -0.001 0.000 0.260 30 L C -0.050 176.799 176.870 -0.036 0.000 0.998 30 L CA -0.537 54.329 54.840 0.043 0.000 0.883 30 L CB 1.206 43.204 42.059 -0.102 0.000 1.196 30 L HN 0.253 nan 8.230 nan 0.000 0.443 31 S N 4.546 120.210 115.700 -0.059 0.000 2.430 31 S HA 0.427 4.897 4.470 -0.001 0.000 0.282 31 S C 0.009 174.536 174.600 -0.122 0.000 1.186 31 S CA -0.221 57.897 58.200 -0.136 0.000 1.060 31 S CB 0.125 63.220 63.200 -0.176 0.000 0.966 31 S HN 0.614 nan 8.310 nan 0.000 0.501 32 R N 3.318 123.745 120.500 -0.122 0.000 2.828 32 R HA 0.442 4.781 4.340 -0.001 0.000 0.264 32 R C 1.133 177.371 176.300 -0.103 0.000 1.022 32 R CA -1.019 55.022 56.100 -0.099 0.000 1.021 32 R CB 0.443 30.696 30.300 -0.078 0.000 1.163 32 R HN 0.507 nan 8.270 nan 0.000 0.494 33 N N 1.291 119.944 118.700 -0.078 0.000 2.205 33 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 33 N C 0.427 175.906 175.510 -0.052 0.000 1.015 33 N CA 1.344 54.353 53.050 -0.068 0.000 0.862 33 N CB -0.082 38.376 38.487 -0.049 0.000 0.986 33 N HN 0.531 nan 8.380 nan 0.000 0.429 34 N N -1.526 117.152 118.700 -0.037 0.000 2.282 34 N HA 0.081 4.821 4.740 -0.001 0.000 0.240 34 N C -0.636 174.878 175.510 0.006 0.000 1.182 34 N CA -0.128 52.917 53.050 -0.009 0.000 0.874 34 N CB 0.522 39.008 38.487 -0.002 0.000 1.126 34 N HN -0.183 nan 8.380 nan 0.000 0.516 35 S N -0.761 114.927 115.700 -0.020 0.000 2.708 35 S HA 0.387 4.856 4.470 -0.001 0.000 0.141 35 S C 0.962 175.518 174.600 -0.074 0.000 1.349 35 S CA -0.222 57.983 58.200 0.008 0.000 1.206 35 S CB -0.631 62.575 63.200 0.010 0.000 1.603 35 S HN 0.351 nan 8.310 nan 0.000 0.415 36 G N 1.487 110.160 108.800 -0.212 0.000 2.462 36 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.220 36 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.220 36 G C 0.646 175.127 174.900 -0.697 0.000 1.121 36 G CA 0.615 45.325 45.100 -0.650 0.000 0.758 36 G HN 0.711 nan 8.290 nan 0.000 0.559 37 W N 1.414 122.714 121.300 -0.001 0.000 2.570 37 W HA 0.462 5.122 4.660 -0.001 0.000 0.410 37 W C 0.845 177.364 176.519 -0.000 0.000 0.889 37 W CA -1.381 55.966 57.345 0.002 0.000 2.386 37 W CB -0.151 29.310 29.460 0.002 0.000 1.228 37 W HN 0.141 nan 8.180 nan 0.000 0.692 38 G N 1.538 110.403 108.800 0.109 0.000 2.636 38 G HA2 0.379 4.338 3.960 -0.001 0.000 0.246 38 G HA3 0.379 4.338 3.960 -0.001 0.000 0.246 38 G C 0.074 175.011 174.900 0.061 0.000 1.216 38 G CA 0.439 45.578 45.100 0.065 0.000 0.854 38 G HN -0.008 nan 8.290 nan 0.000 0.572 39 T N -3.001 111.577 114.554 0.040 0.000 2.896 39 T HA 0.590 4.939 4.350 -0.001 0.000 0.297 39 T C -0.933 173.778 174.700 0.019 0.000 1.108 39 T CA -0.841 61.286 62.100 0.045 0.000 1.004 39 T CB 1.888 70.779 68.868 0.039 0.000 1.159 39 T HN 0.878 nan 8.240 nan 0.000 0.499 40 V N 0.946 120.893 119.914 0.055 0.000 2.513 40 V HA 0.533 4.652 4.120 -0.001 0.000 0.299 40 V C -0.708 175.407 176.094 0.035 0.000 1.035 40 V CA -0.670 61.650 62.300 0.033 0.000 0.889 40 V CB 1.493 33.339 31.823 0.038 0.000 0.988 40 V HN 1.024 nan 8.190 nan 0.000 0.440 41 E N 6.686 126.870 120.200 -0.028 0.000 2.115 41 E HA 0.425 4.775 4.350 -0.001 0.000 0.282 41 E C -0.909 175.749 176.600 0.096 0.000 0.987 41 E CA -0.479 55.891 56.400 -0.049 0.000 0.797 41 E CB 1.378 30.848 29.700 -0.383 0.000 1.086 41 E HN 0.476 nan 8.360 nan 0.000 0.397 42 I N 5.297 125.990 120.570 0.205 0.000 2.328 42 I HA 0.252 4.422 4.170 -0.001 0.000 0.287 42 I C -2.308 173.994 176.117 0.308 0.000 1.012 42 I CA -3.130 58.301 61.300 0.218 0.000 1.195 42 I CB 0.685 38.758 38.000 0.122 0.000 1.350 42 I HN 0.170 nan 8.210 nan 0.000 0.464 43 P HA 0.271 nan 4.420 nan 0.000 0.267 43 P C -0.522 176.805 177.300 0.045 0.000 1.205 43 P CA 0.273 63.440 63.100 0.111 0.000 0.765 43 P CB 0.571 32.342 31.700 0.118 0.000 0.828 44 I N 2.485 123.028 120.570 -0.045 0.000 2.534 44 I HA 0.287 4.456 4.170 -0.001 0.000 0.288 44 I C -0.287 175.815 176.117 -0.026 0.000 1.077 44 I CA -0.374 60.950 61.300 0.041 0.000 1.051 44 I CB 2.357 40.454 38.000 0.162 0.000 1.234 44 I HN 0.119 nan 8.210 nan 0.000 0.425 45 T N 5.272 119.835 114.554 0.016 0.000 2.812 45 T HA 0.456 4.805 4.350 -0.001 0.000 0.282 45 T C -0.737 173.995 174.700 0.052 0.000 0.990 45 T CA -0.511 61.588 62.100 -0.002 0.000 0.960 45 T CB 2.342 71.202 68.868 -0.014 0.000 0.948 45 T HN 0.279 nan 8.240 nan 0.000 0.438 46 V N 4.415 124.350 119.914 0.035 0.000 2.555 46 V HA 0.737 4.856 4.120 -0.001 0.000 0.302 46 V C -1.055 175.059 176.094 0.032 0.000 1.038 46 V CA -0.490 61.854 62.300 0.074 0.000 0.887 46 V CB 1.677 33.581 31.823 0.136 0.000 0.991 46 V HN 0.726 nan 8.190 nan 0.000 0.434 47 V N 6.927 126.868 119.914 0.045 0.000 2.407 47 V HA 0.563 4.682 4.120 -0.001 0.000 0.291 47 V C -0.334 175.782 176.094 0.037 0.000 1.018 47 V CA -0.696 61.621 62.300 0.028 0.000 0.842 47 V CB 1.626 33.462 31.823 0.022 0.000 0.996 47 V HN 0.912 nan 8.190 nan 0.000 0.426 48 K N 4.222 124.640 120.400 0.029 0.000 2.443 48 K HA 0.743 5.062 4.320 -0.001 0.000 0.252 48 K C -1.143 175.469 176.600 0.019 0.000 0.933 48 K CA -0.542 55.764 56.287 0.031 0.000 0.792 48 K CB 1.748 34.274 32.500 0.043 0.000 1.185 48 K HN 0.704 nan 8.250 nan 0.000 0.425 49 N N 2.471 121.182 118.700 0.018 0.000 2.647 49 N HA 0.416 5.156 4.740 -0.001 0.000 0.259 49 N C -0.427 175.090 175.510 0.010 0.000 1.098 49 N CA 0.744 53.801 53.050 0.012 0.000 0.984 49 N CB 1.713 40.206 38.487 0.009 0.000 1.683 49 N HN 0.837 nan 8.380 nan 0.000 0.501 50 G N 1.380 110.185 108.800 0.008 0.000 2.550 50 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.277 50 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.277 50 G C -0.580 174.323 174.900 0.006 0.000 1.190 50 G CA 0.244 45.347 45.100 0.005 0.000 0.971 50 G HN 1.309 nan 8.290 nan 0.000 0.559 51 S N -0.312 115.390 115.700 0.004 0.000 2.547 51 S HA 0.848 5.317 4.470 -0.001 0.000 0.281 51 S C 0.123 174.723 174.600 0.000 0.000 1.118 51 S CA 0.917 59.119 58.200 0.003 0.000 0.947 51 S CB 1.159 64.359 63.200 0.000 0.000 1.053 51 S HN 2.655 nan 8.310 nan 0.000 0.482 52 G N 3.478 112.278 108.800 0.001 0.000 2.327 52 G HA2 0.380 4.339 3.960 -0.001 0.000 0.291 52 G HA3 0.380 4.339 3.960 -0.001 0.000 0.291 52 G C -3.430 171.469 174.900 -0.001 0.000 1.290 52 G CA -0.614 44.484 45.100 -0.003 0.000 0.857 52 G HN 0.639 nan 8.290 nan 0.000 0.520 53 P HA 0.466 nan 4.420 nan 0.000 0.277 53 P C -0.559 176.747 177.300 0.009 0.000 1.271 53 P CA 0.014 63.114 63.100 -0.001 0.000 0.795 53 P CB 1.097 32.793 31.700 -0.006 0.000 1.101 54 T N 0.392 114.951 114.554 0.009 0.000 2.749 54 T HA 0.318 4.667 4.350 -0.001 0.000 0.287 54 T C -0.145 174.567 174.700 0.021 0.000 0.970 54 T CA -0.344 61.766 62.100 0.016 0.000 0.980 54 T CB 0.429 69.300 68.868 0.005 0.000 0.924 54 T HN 0.068 nan 8.240 nan 0.000 0.456 55 V N 5.235 125.170 119.914 0.035 0.000 2.370 55 V HA 0.396 4.515 4.120 -0.001 0.000 0.279 55 V C -0.149 175.977 176.094 0.053 0.000 1.029 55 V CA -0.848 61.481 62.300 0.049 0.000 0.870 55 V CB 1.208 33.066 31.823 0.059 0.000 0.984 55 V HN 0.638 nan 8.190 nan 0.000 0.451 56 L N 7.483 128.741 121.223 0.059 0.000 2.272 56 L HA 0.598 4.937 4.340 -0.001 0.000 0.289 56 L C -0.680 176.248 176.870 0.097 0.000 1.032 56 L CA 0.198 55.081 54.840 0.072 0.000 0.810 56 L CB 0.935 43.040 42.059 0.077 0.000 1.205 56 L HN 0.538 nan 8.230 nan 0.000 0.422 57 L N 5.221 126.497 121.223 0.089 0.000 2.319 57 L HA 0.599 4.939 4.340 -0.001 0.000 0.281 57 L C -0.214 176.697 176.870 0.069 0.000 1.005 57 L CA -0.542 54.354 54.840 0.094 0.000 0.828 57 L CB 1.746 43.858 42.059 0.088 0.000 1.227 57 L HN 0.687 nan 8.230 nan 0.000 0.415 58 T N -0.533 114.058 114.554 0.061 0.000 2.841 58 T HA 0.849 5.199 4.350 -0.001 0.000 0.283 58 T C -0.029 174.661 174.700 -0.017 0.000 1.000 58 T CA -0.711 61.383 62.100 -0.009 0.000 0.977 58 T CB 2.251 71.045 68.868 -0.124 0.000 0.979 58 T HN 0.637 nan 8.240 nan 0.000 0.446 59 G N -0.724 108.054 108.800 -0.038 0.000 2.658 59 G HA2 0.625 4.585 3.960 -0.001 0.000 0.292 59 G HA3 0.625 4.585 3.960 -0.001 0.000 0.292 59 G C 0.667 175.517 174.900 -0.084 0.000 1.320 59 G CA -0.536 44.528 45.100 -0.060 0.000 0.933 59 G HN 1.791 nan 8.290 nan 0.000 0.476 60 G N -1.423 107.314 108.800 -0.105 0.000 2.160 60 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.251 60 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.251 60 G C 1.188 176.038 174.900 -0.083 0.000 1.008 60 G CA 0.741 45.805 45.100 -0.060 0.000 0.724 60 G HN 1.212 nan 8.290 nan 0.000 0.514 61 V N -0.477 119.317 119.914 -0.199 0.000 2.407 61 V HA -0.046 4.074 4.120 -0.001 0.000 0.248 61 V C 1.399 177.371 176.094 -0.202 0.000 1.055 61 V CA 2.171 64.353 62.300 -0.197 0.000 1.049 61 V CB -0.310 31.371 31.823 -0.236 0.000 0.662 61 V HN 0.686 nan 8.190 nan 0.000 0.455 62 H N -1.397 117.657 119.070 -0.028 0.000 2.459 62 H HA 0.438 4.994 4.556 -0.001 0.000 0.332 62 H C 1.182 176.495 175.328 -0.025 0.000 1.094 62 H CA 0.074 56.132 56.048 0.017 0.000 1.224 62 H CB 1.603 31.395 29.762 0.050 0.000 1.449 62 H HN 0.143 nan 8.280 nan 0.000 0.484 63 G N 1.666 110.554 108.800 0.148 0.000 2.471 63 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.219 63 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.219 63 G C 0.804 175.737 174.900 0.055 0.000 1.125 63 G CA 0.727 45.885 45.100 0.097 0.000 0.775 63 G HN 0.765 nan 8.290 nan 0.000 0.548 64 D N 0.070 120.460 120.400 -0.017 0.000 2.427 64 D HA 0.081 4.720 4.640 -0.001 0.000 0.224 64 D C 0.007 175.870 176.300 -0.728 0.000 1.157 64 D CA -0.236 53.617 54.000 -0.244 0.000 0.828 64 D CB -0.124 40.710 40.800 0.057 0.000 0.974 64 D HN 0.301 nan 8.370 nan 0.000 0.498 65 E N 0.184 120.089 120.200 -0.491 0.000 2.141 65 E HA 0.196 4.546 4.350 -0.001 0.000 0.259 65 E C -0.405 176.014 176.600 -0.302 0.000 0.883 65 E CA -0.659 55.478 56.400 -0.438 0.000 0.744 65 E CB 1.002 30.607 29.700 -0.159 0.000 1.150 65 E HN 0.064 nan 8.360 nan 0.000 0.420 66 Y N 1.067 121.371 120.300 0.007 0.000 2.476 66 Y HA 0.014 4.564 4.550 -0.001 0.000 0.283 66 Y C 1.797 177.707 175.900 0.018 0.000 1.109 66 Y CA 0.222 58.330 58.100 0.013 0.000 1.246 66 Y CB 0.103 38.568 38.460 0.009 0.000 1.068 66 Y HN 0.425 nan 8.280 nan 0.000 0.552 67 E N 0.197 120.487 120.200 0.150 0.000 2.110 67 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 67 E C 2.521 179.180 176.600 0.098 0.000 0.988 67 E CA 1.292 57.764 56.400 0.120 0.000 0.804 67 E CB -0.674 29.088 29.700 0.104 0.000 0.745 67 E HN 0.460 nan 8.360 nan 0.000 0.458 68 G N 0.498 109.342 108.800 0.074 0.000 2.402 68 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.216 68 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.216 68 G C 1.345 176.281 174.900 0.061 0.000 1.162 68 G CA 0.683 45.820 45.100 0.063 0.000 0.777 68 G HN 0.237 nan 8.290 nan 0.000 0.539 69 Q N -0.063 119.776 119.800 0.067 0.000 2.077 69 Q HA -0.100 4.240 4.340 -0.001 0.000 0.206 69 Q C 2.577 178.622 176.000 0.075 0.000 0.989 69 Q CA 1.337 57.186 55.803 0.077 0.000 0.853 69 Q CB -0.279 28.525 28.738 0.110 0.000 0.907 69 Q HN 0.527 nan 8.270 nan 0.000 0.418 70 I N 0.690 121.310 120.570 0.083 0.000 2.113 70 I HA -0.286 3.884 4.170 -0.001 0.000 0.238 70 I C 2.507 178.655 176.117 0.052 0.000 1.070 70 I CA 1.130 62.469 61.300 0.064 0.000 1.332 70 I CB -0.468 37.571 38.000 0.065 0.000 1.044 70 I HN 0.180 nan 8.210 nan 0.000 0.402 71 A N 0.818 123.672 122.820 0.057 0.000 1.877 71 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 71 A C 2.276 179.886 177.584 0.042 0.000 1.186 71 A CA 1.600 53.665 52.037 0.046 0.000 0.620 71 A CB -0.867 18.167 19.000 0.056 0.000 0.822 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 I N 0.551 121.152 120.570 0.052 0.000 2.286 72 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 72 I C 2.849 178.990 176.117 0.040 0.000 1.104 72 I CA 1.474 62.803 61.300 0.048 0.000 1.397 72 I CB -0.204 37.827 38.000 0.053 0.000 1.072 72 I HN 0.487 nan 8.210 nan 0.000 0.417 73 S N -0.012 115.713 115.700 0.042 0.000 2.402 73 S HA -0.231 4.239 4.470 -0.001 0.000 0.229 73 S C 1.692 176.309 174.600 0.029 0.000 1.021 73 S CA 1.451 59.673 58.200 0.037 0.000 0.974 73 S CB -0.477 62.749 63.200 0.045 0.000 0.800 73 S HN 0.488 nan 8.310 nan 0.000 0.484 74 D N 1.206 121.622 120.400 0.028 0.000 2.097 74 D HA -0.094 4.546 4.640 -0.001 0.000 0.195 74 D C 1.902 178.212 176.300 0.016 0.000 0.989 74 D CA 1.062 55.074 54.000 0.020 0.000 0.827 74 D CB -0.425 40.386 40.800 0.019 0.000 0.966 74 D HN 0.300 nan 8.370 nan 0.000 0.456 75 L N 0.610 121.843 121.223 0.017 0.000 2.042 75 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 75 L C 2.250 179.129 176.870 0.015 0.000 1.076 75 L CA 2.102 56.951 54.840 0.014 0.000 0.749 75 L CB -1.178 40.892 42.059 0.017 0.000 0.893 75 L HN 0.141 nan 8.230 nan 0.000 0.432 76 A N -0.588 122.243 122.820 0.018 0.000 1.917 76 A HA -0.305 4.015 4.320 -0.001 0.000 0.219 76 A C 2.538 180.125 177.584 0.006 0.000 1.182 76 A CA 2.056 54.100 52.037 0.013 0.000 0.633 76 A CB -0.687 18.322 19.000 0.013 0.000 0.819 76 A HN 0.502 nan 8.150 nan 0.000 0.448 77 R N -0.822 119.683 120.500 0.008 0.000 2.096 77 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 77 R C 2.177 178.480 176.300 0.004 0.000 1.127 77 R CA 1.696 57.799 56.100 0.005 0.000 0.968 77 R CB -0.103 30.203 30.300 0.010 0.000 0.861 77 R HN 0.531 nan 8.270 nan 0.000 0.440 78 R N -0.742 119.761 120.500 0.005 0.000 2.279 78 R HA 0.111 4.451 4.340 -0.001 0.000 0.195 78 R C -0.006 176.296 176.300 0.003 0.000 0.905 78 R CA -0.338 55.765 56.100 0.004 0.000 1.044 78 R CB 0.125 30.427 30.300 0.004 0.000 1.056 78 R HN 0.051 nan 8.270 nan 0.000 0.535 79 L N 2.136 123.362 121.223 0.005 0.000 2.410 79 L HA 0.154 4.494 4.340 -0.001 0.000 0.273 79 L C -0.281 176.591 176.870 0.004 0.000 1.152 79 L CA 0.347 55.191 54.840 0.006 0.000 0.855 79 L CB 0.490 42.555 42.059 0.010 0.000 1.129 79 L HN -0.106 nan 8.230 nan 0.000 0.463 80 R N 5.454 125.956 120.500 0.004 0.000 2.532 80 R HA 0.390 4.729 4.340 -0.001 0.000 0.295 80 R C -1.722 174.580 176.300 0.004 0.000 0.968 80 R CA -1.601 54.501 56.100 0.003 0.000 0.916 80 R CB 1.268 31.569 30.300 0.001 0.000 1.124 80 R HN 0.459 nan 8.270 nan 0.000 0.463 81 P HA -0.256 nan 4.420 nan 0.000 0.215 81 P C 0.736 178.038 177.300 0.004 0.000 1.157 81 P CA 1.307 64.410 63.100 0.004 0.000 0.874 81 P CB 0.187 31.888 31.700 0.002 0.000 0.790 82 E N 0.772 120.974 120.200 0.003 0.000 2.219 82 E HA -0.244 4.106 4.350 -0.001 0.000 0.198 82 E C 1.425 178.027 176.600 0.002 0.000 0.998 82 E CA 1.415 57.816 56.400 0.002 0.000 0.818 82 E CB -1.165 28.536 29.700 0.001 0.000 0.741 82 E HN 0.426 nan 8.360 nan 0.000 0.477 83 E N 0.608 120.809 120.200 0.003 0.000 2.482 83 E HA 0.064 4.414 4.350 -0.001 0.000 0.196 83 E C -0.033 176.570 176.600 0.005 0.000 1.047 83 E CA 0.101 56.503 56.400 0.003 0.000 0.869 83 E CB 0.559 30.261 29.700 0.003 0.000 0.836 83 E HN 0.011 nan 8.360 nan 0.000 0.520 84 V N 1.835 121.752 119.914 0.006 0.000 2.483 84 V HA 0.161 4.280 4.120 -0.001 0.000 0.295 84 V C -0.207 175.892 176.094 0.008 0.000 1.035 84 V CA -0.635 61.671 62.300 0.009 0.000 0.896 84 V CB 1.766 33.597 31.823 0.013 0.000 0.986 84 V HN 0.039 nan 8.190 nan 0.000 0.447 85 Q N 3.416 123.220 119.800 0.007 0.000 2.454 85 Q HA 0.629 4.968 4.340 -0.001 0.000 0.255 85 Q C 0.356 176.360 176.000 0.007 0.000 1.034 85 Q CA 0.409 56.215 55.803 0.005 0.000 0.736 85 Q CB 1.638 30.376 28.738 0.000 0.000 1.210 85 Q HN 1.122 nan 8.270 nan 0.000 0.500 86 G N 2.050 110.857 108.800 0.011 0.000 2.250 86 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.189 86 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.189 86 G C -1.243 173.671 174.900 0.024 0.000 1.298 86 G CA -0.779 44.330 45.100 0.014 0.000 1.246 86 G HN 0.421 nan 8.290 nan 0.000 0.513 87 R N -0.866 119.651 120.500 0.029 0.000 2.522 87 R HA 0.575 4.914 4.340 -0.001 0.000 0.273 87 R C -1.813 174.515 176.300 0.047 0.000 1.133 87 R CA -0.530 55.596 56.100 0.044 0.000 0.969 87 R CB 2.017 32.348 30.300 0.053 0.000 1.235 87 R HN 0.756 nan 8.270 nan 0.000 0.433 88 V N 6.233 126.180 119.914 0.055 0.000 2.407 88 V HA 0.493 4.613 4.120 -0.001 0.000 0.291 88 V C -0.126 176.014 176.094 0.077 0.000 1.018 88 V CA -0.620 61.714 62.300 0.057 0.000 0.842 88 V CB 1.641 33.493 31.823 0.048 0.000 0.996 88 V HN 0.623 nan 8.190 nan 0.000 0.426 89 I N 5.769 126.388 120.570 0.081 0.000 2.362 89 I HA 0.533 4.702 4.170 -0.001 0.000 0.289 89 I C -0.347 175.822 176.117 0.087 0.000 0.994 89 I CA -0.295 61.069 61.300 0.107 0.000 1.158 89 I CB 1.650 39.706 38.000 0.093 0.000 1.315 89 I HN 0.468 nan 8.210 nan 0.000 0.451 90 M N 7.672 127.326 119.600 0.090 0.000 2.093 90 M HA 0.415 4.894 4.480 -0.001 0.000 0.297 90 M C -1.362 174.980 176.300 0.070 0.000 0.938 90 M CA -0.496 54.846 55.300 0.069 0.000 0.920 90 M CB 1.802 34.434 32.600 0.053 0.000 1.517 90 M HN 0.321 nan 8.290 nan 0.000 0.427 91 L N 6.222 127.484 121.223 0.063 0.000 2.384 91 L HA 0.399 4.739 4.340 -0.001 0.000 0.261 91 L C -1.712 175.183 176.870 0.041 0.000 1.024 91 L CA -1.010 53.867 54.840 0.062 0.000 0.899 91 L CB 0.888 42.988 42.059 0.067 0.000 1.243 91 L HN 0.376 nan 8.230 nan 0.000 0.449 92 P HA 0.044 nan 4.420 nan 0.000 0.236 92 P C 0.315 177.640 177.300 0.042 0.000 1.177 92 P CA 0.452 63.577 63.100 0.043 0.000 0.773 92 P CB 0.734 32.465 31.700 0.051 0.000 0.878 93 A N -0.418 122.434 122.820 0.053 0.000 3.370 93 A HA 0.384 4.703 4.320 -0.001 0.000 0.295 93 A C 0.936 178.561 177.584 0.069 0.000 1.030 93 A CA -0.296 51.780 52.037 0.064 0.000 0.883 93 A CB -0.084 18.969 19.000 0.088 0.000 1.191 93 A HN -0.171 nan 8.150 nan 0.000 0.507 94 V N 0.510 120.447 119.914 0.038 0.000 2.283 94 V HA -0.082 4.037 4.120 -0.001 0.000 0.243 94 V C 1.426 177.569 176.094 0.082 0.000 1.039 94 V CA 1.927 64.254 62.300 0.045 0.000 1.016 94 V CB -0.287 31.525 31.823 -0.018 0.000 0.650 94 V HN 0.771 nan 8.190 nan 0.000 0.449 95 N N 0.631 119.377 118.700 0.077 0.000 3.229 95 N HA 0.110 4.849 4.740 -0.001 0.000 0.275 95 N C 1.021 176.602 175.510 0.119 0.000 1.225 95 N CA -0.073 53.050 53.050 0.122 0.000 1.119 95 N CB 0.485 39.034 38.487 0.104 0.000 1.392 95 N HN 0.099 nan 8.380 nan 0.000 0.520 96 M N 1.092 120.769 119.600 0.128 0.000 2.106 96 M HA -0.066 4.414 4.480 -0.001 0.000 0.259 96 M C -0.775 175.549 176.300 0.039 0.000 1.068 96 M CA 1.291 56.642 55.300 0.085 0.000 1.100 96 M CB -1.829 30.821 32.600 0.084 0.000 1.351 96 M HN 0.243 nan 8.290 nan 0.000 0.404 97 P HA -0.041 nan 4.420 nan 0.000 0.216 97 P C 1.193 178.487 177.300 -0.011 0.000 1.153 97 P CA 1.845 64.902 63.100 -0.072 0.000 0.848 97 P CB -0.193 31.373 31.700 -0.223 0.000 0.787 98 A N -0.833 122.009 122.820 0.037 0.000 2.015 98 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 98 A C 2.174 179.804 177.584 0.076 0.000 1.163 98 A CA 1.077 53.152 52.037 0.063 0.000 0.646 98 A CB -1.518 17.543 19.000 0.101 0.000 0.806 98 A HN 0.099 nan 8.150 nan 0.000 0.448 99 I N -0.331 120.287 120.570 0.079 0.000 2.179 99 I HA -0.319 3.851 4.170 -0.001 0.000 0.242 99 I C 2.728 178.898 176.117 0.088 0.000 1.088 99 I CA 1.512 62.871 61.300 0.097 0.000 1.357 99 I CB -0.511 37.544 38.000 0.093 0.000 1.051 99 I HN 0.456 nan 8.210 nan 0.000 0.409 100 Q N 0.418 120.249 119.800 0.053 0.000 2.124 100 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 100 Q C 2.214 178.234 176.000 0.034 0.000 0.977 100 Q CA 2.010 57.833 55.803 0.034 0.000 0.850 100 Q CB -0.285 28.456 28.738 0.005 0.000 0.901 100 Q HN 0.589 nan 8.270 nan 0.000 0.429 101 S N 0.032 115.751 115.700 0.031 0.000 2.562 101 S HA -0.039 4.431 4.470 -0.001 0.000 0.221 101 S C 0.377 175.011 174.600 0.056 0.000 0.975 101 S CA 0.449 58.666 58.200 0.027 0.000 0.918 101 S CB 0.146 63.350 63.200 0.006 0.000 0.772 101 S HN 0.336 nan 8.310 nan 0.000 0.531 102 D N 1.698 122.160 120.400 0.102 0.000 2.697 102 D HA -0.141 4.498 4.640 -0.001 0.000 0.238 102 D C -0.087 176.302 176.300 0.148 0.000 1.152 102 D CA 1.327 55.434 54.000 0.179 0.000 0.666 102 D CB -1.520 39.413 40.800 0.222 0.000 1.037 102 D HN 0.764 nan 8.370 nan 0.000 0.423 103 T N -3.455 111.155 114.554 0.094 0.000 2.916 103 T HA 0.528 4.878 4.350 -0.001 0.000 0.292 103 T C 1.021 175.768 174.700 0.079 0.000 1.055 103 T CA -0.542 61.589 62.100 0.052 0.000 1.009 103 T CB 2.071 70.944 68.868 0.008 0.000 1.118 103 T HN 0.150 nan 8.240 nan 0.000 0.497 104 R N 0.216 120.743 120.500 0.046 0.000 2.073 104 R HA 0.160 4.499 4.340 -0.001 0.000 0.229 104 R C 0.342 176.711 176.300 0.114 0.000 1.120 104 R CA 0.626 56.739 56.100 0.022 0.000 0.967 104 R CB -0.294 29.922 30.300 -0.139 0.000 0.862 104 R HN 0.669 nan 8.270 nan 0.000 0.436 105 L N 1.031 122.293 121.223 0.064 0.000 2.399 105 L HA 0.209 4.549 4.340 -0.001 0.000 0.266 105 L C 0.395 177.310 176.870 0.075 0.000 1.114 105 L CA -0.585 54.304 54.840 0.081 0.000 0.804 105 L CB 1.499 43.583 42.059 0.042 0.000 1.146 105 L HN 0.042 nan 8.230 nan 0.000 0.451 106 S N 2.211 117.961 115.700 0.084 0.000 2.531 106 S HA 0.194 4.664 4.470 -0.001 0.000 0.279 106 S C -1.411 173.200 174.600 0.019 0.000 1.305 106 S CA -1.177 57.060 58.200 0.062 0.000 1.058 106 S CB 0.742 63.996 63.200 0.090 0.000 0.899 106 S HN 0.445 nan 8.310 nan 0.000 0.493 107 P HA 0.048 nan 4.420 nan 0.000 0.241 107 P C 1.125 178.394 177.300 -0.053 0.000 1.191 107 P CA 0.262 63.343 63.100 -0.031 0.000 0.771 107 P CB 0.089 31.764 31.700 -0.041 0.000 0.929 108 V N 1.727 121.598 119.914 -0.071 0.000 2.331 108 V HA -0.092 4.028 4.120 -0.001 0.000 0.242 108 V C 1.757 177.834 176.094 -0.028 0.000 1.034 108 V CA 2.432 64.674 62.300 -0.097 0.000 1.027 108 V CB -0.808 30.887 31.823 -0.213 0.000 0.667 108 V HN 0.239 nan 8.190 nan 0.000 0.457 109 D N -1.636 118.774 120.400 0.016 0.000 2.520 109 D HA 0.244 4.884 4.640 -0.001 0.000 0.223 109 D C 1.450 177.769 176.300 0.032 0.000 1.186 109 D CA 0.685 54.705 54.000 0.033 0.000 0.821 109 D CB 0.495 41.335 40.800 0.067 0.000 1.072 109 D HN 0.432 nan 8.370 nan 0.000 0.518 110 G N 0.647 109.464 108.800 0.029 0.000 2.184 110 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.264 110 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.264 110 G C 0.232 175.160 174.900 0.046 0.000 0.975 110 G CA -0.043 45.074 45.100 0.029 0.000 0.642 110 G HN 0.324 nan 8.290 nan 0.000 0.536 111 R N 0.907 121.445 120.500 0.062 0.000 2.490 111 R HA 0.350 4.689 4.340 -0.001 0.000 0.278 111 R C -0.291 176.073 176.300 0.107 0.000 1.069 111 R CA -0.918 55.227 56.100 0.075 0.000 1.080 111 R CB 0.450 30.791 30.300 0.068 0.000 1.030 111 R HN 0.256 nan 8.270 nan 0.000 0.491 112 D N 2.884 123.359 120.400 0.125 0.000 2.344 112 D HA -0.020 4.620 4.640 -0.001 0.000 0.253 112 D C 1.281 177.705 176.300 0.206 0.000 1.255 112 D CA -0.015 54.106 54.000 0.202 0.000 0.894 112 D CB 0.461 41.379 40.800 0.197 0.000 1.067 112 D HN 0.513 nan 8.370 nan 0.000 0.492 113 I N 4.179 124.871 120.570 0.203 0.000 2.248 113 I HA -0.309 3.860 4.170 -0.001 0.000 0.248 113 I C 1.428 177.679 176.117 0.224 0.000 1.107 113 I CA 0.960 62.330 61.300 0.117 0.000 1.373 113 I CB 0.108 38.160 38.000 0.087 0.000 1.055 113 I HN 0.242 nan 8.210 nan 0.000 0.418 114 N N 0.848 119.753 118.700 0.341 0.000 2.575 114 N HA -0.042 4.698 4.740 -0.001 0.000 0.192 114 N C 0.823 176.557 175.510 0.373 0.000 1.200 114 N CA 0.452 53.764 53.050 0.437 0.000 0.897 114 N CB 0.012 38.694 38.487 0.324 0.000 0.990 114 N HN 0.255 nan 8.380 nan 0.000 0.449 115 R N -1.387 119.280 120.500 0.278 0.000 2.472 115 R HA 0.278 4.618 4.340 -0.001 0.000 0.279 115 R C 0.351 176.742 176.300 0.152 0.000 0.953 115 R CA -0.000 56.221 56.100 0.202 0.000 1.088 115 R CB -0.577 29.813 30.300 0.150 0.000 1.197 115 R HN 0.194 nan 8.270 nan 0.000 0.536 116 C N 0.294 119.666 119.300 0.121 0.000 3.183 116 C HA 0.389 4.848 4.460 -0.001 0.000 0.285 116 C C 0.511 175.442 174.990 -0.099 0.000 1.313 116 C CA -0.637 58.363 59.018 -0.030 0.000 1.711 116 C CB -0.887 26.771 27.740 -0.136 0.000 2.135 116 C HN 0.117 nan 8.230 nan 0.000 0.651 117 F N 2.776 122.786 119.950 0.100 0.000 2.382 117 F HA 0.291 4.817 4.527 -0.001 0.000 0.331 117 F C -0.781 175.063 175.800 0.073 0.000 1.121 117 F CA -1.801 56.260 58.000 0.103 0.000 1.183 117 F CB 0.346 39.425 39.000 0.131 0.000 1.207 117 F HN -0.007 nan 8.300 nan 0.000 0.555 118 P HA 0.145 nan 4.420 nan 0.000 0.245 118 P C 0.322 177.719 177.300 0.161 0.000 1.212 118 P CA 0.954 64.212 63.100 0.263 0.000 0.774 118 P CB 0.162 31.963 31.700 0.169 0.000 0.999 119 G N 0.142 108.980 108.800 0.064 0.000 2.592 119 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.684 119 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.684 119 G C -1.933 173.000 174.900 0.054 0.000 1.291 119 G CA -0.411 44.696 45.100 0.013 0.000 0.891 119 G HN 0.309 nan 8.290 nan 0.000 0.544 120 D N -0.041 120.354 120.400 -0.008 0.000 2.736 120 D HA 0.548 5.187 4.640 -0.001 0.000 0.243 120 D C -1.106 175.084 176.300 -0.183 0.000 1.304 120 D CA -1.578 52.373 54.000 -0.082 0.000 0.934 120 D CB 2.285 43.053 40.800 -0.054 0.000 1.382 120 D HN 0.111 nan 8.370 nan 0.000 0.571 121 P HA -0.042 nan 4.420 nan 0.000 0.222 121 P C 0.647 177.836 177.300 -0.184 0.000 1.147 121 P CA 0.586 63.431 63.100 -0.425 0.000 0.790 121 P CB 0.498 31.796 31.700 -0.670 0.000 0.780 122 R N -0.547 119.869 120.500 -0.140 0.000 2.362 122 R HA 0.271 4.610 4.340 -0.001 0.000 0.227 122 R C 1.533 177.799 176.300 -0.057 0.000 0.905 122 R CA -0.075 55.978 56.100 -0.078 0.000 1.067 122 R CB 0.197 30.460 30.300 -0.061 0.000 1.078 122 R HN 0.165 nan 8.270 nan 0.000 0.516 123 G N 0.607 109.368 108.800 -0.064 0.000 2.516 123 G HA2 0.093 4.053 3.960 -0.001 0.000 0.276 123 G HA3 0.093 4.053 3.960 -0.001 0.000 0.276 123 G C 0.220 175.105 174.900 -0.025 0.000 1.390 123 G CA -0.336 44.740 45.100 -0.041 0.000 1.050 123 G HN 0.178 nan 8.290 nan 0.000 0.519 124 T N -3.010 111.541 114.554 -0.004 0.000 2.754 124 T HA 0.183 4.533 4.350 -0.001 0.000 0.286 124 T C 1.271 176.001 174.700 0.049 0.000 0.997 124 T CA -0.012 62.109 62.100 0.035 0.000 0.982 124 T CB 0.633 69.530 68.868 0.048 0.000 1.027 124 T HN 0.338 nan 8.240 nan 0.000 0.529 125 F N 1.380 121.312 119.950 -0.030 0.000 2.063 125 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 125 F C 2.657 178.439 175.800 -0.031 0.000 1.105 125 F CA 2.571 60.553 58.000 -0.029 0.000 1.215 125 F CB -0.775 38.209 39.000 -0.027 0.000 0.972 125 F HN 0.614 nan 8.300 nan 0.000 0.483 126 S N -0.447 115.312 115.700 0.098 0.000 2.406 126 S HA -0.186 4.283 4.470 -0.001 0.000 0.228 126 S C 1.757 176.270 174.600 -0.145 0.000 1.020 126 S CA 1.212 59.408 58.200 -0.007 0.000 0.965 126 S CB -0.335 62.909 63.200 0.074 0.000 0.798 126 S HN 0.550 nan 8.310 nan 0.000 0.488 127 Q N 0.608 120.344 119.800 -0.106 0.000 2.119 127 Q HA -0.004 4.336 4.340 -0.001 0.000 0.201 127 Q C 2.202 178.126 176.000 -0.128 0.000 0.972 127 Q CA 1.072 56.802 55.803 -0.123 0.000 0.847 127 Q CB -0.284 28.413 28.738 -0.067 0.000 0.903 127 Q HN 0.536 nan 8.270 nan 0.000 0.433 128 M N 0.509 120.014 119.600 -0.158 0.000 2.132 128 M HA -0.147 4.333 4.480 -0.001 0.000 0.263 128 M C 2.009 178.227 176.300 -0.136 0.000 1.065 128 M CA 1.170 56.380 55.300 -0.149 0.000 1.122 128 M CB 0.030 32.500 32.600 -0.217 0.000 1.365 128 M HN 0.290 nan 8.290 nan 0.000 0.411 129 L N 1.000 122.035 121.223 -0.313 0.000 2.056 129 L HA 0.009 4.348 4.340 -0.001 0.000 0.207 129 L C 2.483 179.315 176.870 -0.063 0.000 1.078 129 L CA 2.143 56.844 54.840 -0.232 0.000 0.749 129 L CB -1.117 40.715 42.059 -0.378 0.000 0.901 129 L HN 0.327 nan 8.230 nan 0.000 0.433 130 A N -1.139 121.531 122.820 -0.250 0.000 1.883 130 A HA -0.314 4.005 4.320 -0.001 0.000 0.217 130 A C 2.439 179.977 177.584 -0.078 0.000 1.186 130 A CA 1.892 53.600 52.037 -0.549 0.000 0.624 130 A CB -1.195 17.148 19.000 -1.094 0.000 0.822 130 A HN 0.747 nan 8.150 nan 0.000 0.444 131 H N -1.681 117.343 119.070 -0.077 0.000 2.389 131 H HA -0.156 4.399 4.556 -0.001 0.000 0.299 131 H C 1.925 177.321 175.328 0.112 0.000 1.081 131 H CA 1.908 57.978 56.048 0.037 0.000 1.345 131 H CB -0.406 29.362 29.762 0.010 0.000 1.393 131 H HN 0.484 nan 8.280 nan 0.000 0.520 132 F N 1.144 121.105 119.950 0.020 0.000 2.126 132 F HA -0.184 4.342 4.527 -0.001 0.000 0.299 132 F C 2.524 178.312 175.800 -0.020 0.000 1.096 132 F CA 1.146 59.139 58.000 -0.012 0.000 1.255 132 F CB -0.605 38.404 39.000 0.015 0.000 0.997 132 F HN 0.101 nan 8.300 nan 0.000 0.479 133 L N 0.038 121.314 121.223 0.088 0.000 2.027 133 L HA -0.210 4.130 4.340 -0.001 0.000 0.206 133 L C 2.138 179.076 176.870 0.112 0.000 1.074 133 L CA 2.262 57.145 54.840 0.072 0.000 0.745 133 L CB -0.732 41.479 42.059 0.253 0.000 0.898 133 L HN 0.236 nan 8.230 nan 0.000 0.433 134 D N -0.780 119.750 120.400 0.215 0.000 2.097 134 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 134 D C 2.184 178.432 176.300 -0.087 0.000 0.984 134 D CA 1.547 55.630 54.000 0.139 0.000 0.826 134 D CB 0.217 41.152 40.800 0.225 0.000 0.973 134 D HN 0.273 nan 8.370 nan 0.000 0.460 135 S N -1.296 114.250 115.700 -0.256 0.000 2.486 135 S HA 0.053 4.523 4.470 -0.001 0.000 0.220 135 S C 1.764 176.195 174.600 -0.282 0.000 1.011 135 S CA 0.482 58.498 58.200 -0.307 0.000 0.921 135 S CB 0.391 63.258 63.200 -0.555 0.000 0.785 135 S HN 0.156 nan 8.310 nan 0.000 0.517 136 V N 1.056 120.734 119.914 -0.394 0.000 2.806 136 V HA 0.212 4.332 4.120 -0.001 0.000 0.239 136 V C 2.241 178.044 176.094 -0.486 0.000 1.113 136 V CA 0.343 62.374 62.300 -0.449 0.000 1.137 136 V CB -0.213 31.221 31.823 -0.649 0.000 0.865 136 V HN 0.340 nan 8.190 nan 0.000 0.482 137 I N -0.033 120.214 120.570 -0.537 0.000 2.296 137 I HA -0.038 4.132 4.170 -0.001 0.000 0.242 137 I C 2.304 178.274 176.117 -0.245 0.000 1.087 137 I CA 1.324 62.365 61.300 -0.432 0.000 1.393 137 I CB -1.059 36.743 38.000 -0.330 0.000 1.093 137 I HN 0.278 nan 8.210 nan 0.000 0.421 138 L N 2.240 123.393 121.223 -0.117 0.000 2.079 138 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 138 L C -0.650 176.158 176.870 -0.103 0.000 1.081 138 L CA 2.184 56.997 54.840 -0.045 0.000 0.752 138 L CB -1.880 40.181 42.059 0.004 0.000 0.896 138 L HN 0.080 nan 8.230 nan 0.000 0.433 139 P HA -0.138 nan 4.420 nan 0.000 0.221 139 P C 1.805 179.041 177.300 -0.106 0.000 1.145 139 P CA 1.458 64.491 63.100 -0.111 0.000 0.795 139 P CB -0.124 31.510 31.700 -0.110 0.000 0.775 140 M N -1.442 118.075 119.600 -0.138 0.000 2.460 140 M HA -0.019 4.461 4.480 -0.001 0.000 0.263 140 M C 0.938 177.192 176.300 -0.077 0.000 1.071 140 M CA 0.431 55.659 55.300 -0.121 0.000 1.096 140 M CB -0.426 32.057 32.600 -0.194 0.000 1.408 140 M HN -0.151 nan 8.290 nan 0.000 0.463 141 A N 0.435 123.214 122.820 -0.068 0.000 2.327 141 A HA 0.160 4.479 4.320 -0.001 0.000 0.283 141 A C 0.343 177.907 177.584 -0.034 0.000 1.127 141 A CA -0.577 51.437 52.037 -0.038 0.000 0.810 141 A CB 0.404 19.390 19.000 -0.022 0.000 1.066 141 A HN 0.218 nan 8.150 nan 0.000 0.492 142 D N 0.353 120.743 120.400 -0.017 0.000 2.338 142 D HA 0.173 4.812 4.640 -0.001 0.000 0.208 142 D C 0.038 176.335 176.300 -0.007 0.000 0.997 142 D CA 1.043 55.034 54.000 -0.014 0.000 0.880 142 D CB 0.521 41.317 40.800 -0.007 0.000 0.980 142 D HN 0.527 nan 8.370 nan 0.000 0.509 143 I N -0.316 120.258 120.570 0.007 0.000 2.775 143 I HA 0.190 4.360 4.170 -0.001 0.000 0.295 143 I C -1.744 174.392 176.117 0.031 0.000 1.287 143 I CA -0.484 60.828 61.300 0.021 0.000 1.029 143 I CB 2.319 40.352 38.000 0.055 0.000 1.282 143 I HN -0.307 nan 8.210 nan 0.000 0.426 144 S N 6.062 121.777 115.700 0.025 0.000 2.552 144 S HA 0.699 5.169 4.470 -0.001 0.000 0.314 144 S C -1.316 173.330 174.600 0.077 0.000 1.099 144 S CA -0.455 57.780 58.200 0.058 0.000 1.070 144 S CB 1.338 64.546 63.200 0.013 0.000 0.998 144 S HN 0.395 nan 8.310 nan 0.000 0.474 145 V N 4.748 124.733 119.914 0.118 0.000 2.357 145 V HA 0.427 4.547 4.120 -0.001 0.000 0.284 145 V C -0.509 175.681 176.094 0.159 0.000 1.018 145 V CA -0.759 61.617 62.300 0.126 0.000 0.841 145 V CB 1.383 33.313 31.823 0.179 0.000 0.991 145 V HN 0.891 nan 8.190 nan 0.000 0.437 146 D N 5.442 125.948 120.400 0.176 0.000 2.441 146 D HA 0.445 5.085 4.640 -0.001 0.000 0.231 146 D C -0.233 176.220 176.300 0.255 0.000 1.073 146 D CA -0.307 53.834 54.000 0.236 0.000 0.850 146 D CB 1.038 42.069 40.800 0.385 0.000 1.062 146 D HN 0.426 nan 8.370 nan 0.000 0.524 147 M N 3.859 123.543 119.600 0.141 0.000 2.084 147 M HA 0.289 4.769 4.480 -0.001 0.000 0.351 147 M C -0.084 176.221 176.300 0.009 0.000 1.240 147 M CA -0.246 55.127 55.300 0.122 0.000 1.083 147 M CB 1.104 33.767 32.600 0.106 0.000 1.593 147 M HN 0.331 nan 8.290 nan 0.000 0.463 148 H N 0.613 119.722 119.070 0.065 0.000 2.864 148 H HA 0.725 5.281 4.556 -0.001 0.000 0.354 148 H C -0.283 175.067 175.328 0.037 0.000 1.208 148 H CA -0.517 55.571 56.048 0.067 0.000 1.191 148 H CB 2.398 32.227 29.762 0.112 0.000 1.889 148 H HN 0.679 nan 8.280 nan 0.000 0.574 149 T N -3.154 111.476 114.554 0.125 0.000 2.754 149 T HA 0.490 4.840 4.350 -0.001 0.000 0.296 149 T C 0.492 175.143 174.700 -0.081 0.000 1.205 149 T CA -0.288 61.802 62.100 -0.017 0.000 1.009 149 T CB 1.212 70.029 68.868 -0.084 0.000 1.368 149 T HN 0.548 nan 8.240 nan 0.000 0.509 150 A N -0.216 122.445 122.820 -0.264 0.000 2.238 150 A HA 0.601 4.921 4.320 -0.001 0.000 0.208 150 A C 1.805 179.265 177.584 -0.208 0.000 1.177 150 A CA 1.146 52.986 52.037 -0.329 0.000 0.804 150 A CB -1.734 16.886 19.000 -0.633 0.000 0.823 150 A HN 2.145 nan 8.150 nan 0.000 0.482 151 G N -0.147 108.526 108.800 -0.212 0.000 2.651 151 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.315 151 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.315 151 G C 0.565 175.307 174.900 -0.264 0.000 1.258 151 G CA 1.037 45.979 45.100 -0.262 0.000 1.002 151 G HN 0.689 nan 8.290 nan 0.000 0.551 152 H N 0.711 119.724 119.070 -0.095 0.000 2.548 152 H HA 0.377 4.933 4.556 -0.001 0.000 0.265 152 H C 2.751 178.008 175.328 -0.119 0.000 0.969 152 H CA 1.136 57.151 56.048 -0.056 0.000 1.155 152 H CB 0.357 30.092 29.762 -0.046 0.000 1.394 152 H HN 0.267 nan 8.280 nan 0.000 0.570 153 S N -0.388 115.223 115.700 -0.148 0.000 2.388 153 S HA 0.058 4.527 4.470 -0.001 0.000 0.223 153 S C -0.340 173.770 174.600 -0.818 0.000 1.034 153 S CA 0.745 58.669 58.200 -0.460 0.000 0.963 153 S CB 0.274 63.181 63.200 -0.489 0.000 0.827 153 S HN 0.240 nan 8.310 nan 0.000 0.481 154 Y N 0.040 120.286 120.300 -0.090 0.000 2.728 154 Y HA 0.564 5.113 4.550 -0.001 0.000 0.330 154 Y C -0.685 175.059 175.900 -0.260 0.000 1.234 154 Y CA -1.899 56.108 58.100 -0.154 0.000 1.070 154 Y CB 0.572 38.770 38.460 -0.436 0.000 1.300 154 Y HN -0.149 nan 8.280 nan 0.000 0.467 155 D N 0.022 120.245 120.400 -0.296 0.000 2.268 155 D HA 0.633 5.273 4.640 -0.001 0.000 0.249 155 D C -1.141 174.830 176.300 -0.548 0.000 1.008 155 D CA -0.308 53.283 54.000 -0.682 0.000 0.939 155 D CB 1.468 41.386 40.800 -1.470 0.000 1.170 155 D HN 0.508 nan 8.370 nan 0.000 0.468 156 S N 0.083 115.485 115.700 -0.497 0.000 2.526 156 S HA 0.491 4.961 4.470 -0.001 0.000 0.293 156 S C -0.247 174.258 174.600 -0.160 0.000 1.092 156 S CA -0.929 57.053 58.200 -0.362 0.000 0.980 156 S CB 1.523 64.454 63.200 -0.448 0.000 1.048 156 S HN 0.331 nan 8.310 nan 0.000 0.483 157 T N 2.839 117.393 114.554 -0.001 0.000 2.884 157 T HA 0.411 4.760 4.350 -0.001 0.000 0.298 157 T C -2.664 172.130 174.700 0.156 0.000 0.998 157 T CA -1.473 60.671 62.100 0.072 0.000 1.124 157 T CB -0.226 68.705 68.868 0.105 0.000 0.931 157 T HN 0.422 nan 8.240 nan 0.000 0.531 158 P HA 0.180 nan 4.420 nan 0.000 0.262 158 P C -1.068 176.361 177.300 0.216 0.000 1.182 158 P CA 0.149 63.341 63.100 0.153 0.000 0.761 158 P CB 0.433 32.208 31.700 0.126 0.000 0.795 159 S N 0.473 116.300 115.700 0.212 0.000 2.595 159 S HA 0.649 5.118 4.470 -0.001 0.000 0.270 159 S C -0.568 174.067 174.600 0.059 0.000 1.145 159 S CA -0.868 57.449 58.200 0.195 0.000 0.825 159 S CB 0.907 64.313 63.200 0.344 0.000 1.107 159 S HN 0.418 nan 8.310 nan 0.000 0.461 160 T N -0.633 113.875 114.554 -0.076 0.000 2.923 160 T HA 0.834 5.183 4.350 -0.001 0.000 0.281 160 T C -0.421 174.217 174.700 -0.104 0.000 0.995 160 T CA -0.636 61.331 62.100 -0.222 0.000 0.985 160 T CB 0.581 69.211 68.868 -0.398 0.000 1.114 160 T HN 1.166 nan 8.240 nan 0.000 0.548 161 N N -0.830 117.791 118.700 -0.132 0.000 2.708 161 N HA 0.678 5.417 4.740 -0.001 0.000 0.257 161 N C -1.074 174.310 175.510 -0.210 0.000 1.373 161 N CA -1.100 51.858 53.050 -0.152 0.000 0.843 161 N CB 1.702 40.169 38.487 -0.033 0.000 1.503 161 N HN 1.052 nan 8.380 nan 0.000 0.504 162 M N -2.197 117.237 119.600 -0.277 0.000 2.949 162 M HA 0.524 5.003 4.480 -0.001 0.000 0.270 162 M C -1.674 174.404 176.300 -0.370 0.000 1.221 162 M CA -0.879 54.245 55.300 -0.294 0.000 0.818 162 M CB 1.809 34.288 32.600 -0.201 0.000 1.635 162 M HN 0.599 nan 8.290 nan 0.000 0.492 163 H N -0.831 118.201 119.070 -0.063 0.000 2.595 163 H HA 0.402 4.958 4.556 -0.001 0.000 0.346 163 H C -1.741 173.593 175.328 0.009 0.000 1.181 163 H CA -0.364 55.675 56.048 -0.015 0.000 1.242 163 H CB 1.321 31.077 29.762 -0.010 0.000 1.652 163 H HN 0.610 nan 8.280 nan 0.000 0.548 164 Y N 2.717 123.078 120.300 0.102 0.000 2.576 164 Y HA 0.094 4.644 4.550 -0.001 0.000 0.348 164 Y C -0.500 175.425 175.900 0.042 0.000 1.212 164 Y CA -0.283 57.853 58.100 0.060 0.000 1.683 164 Y CB -0.808 37.694 38.460 0.070 0.000 1.484 164 Y HN 0.329 nan 8.280 nan 0.000 0.477 165 L N 4.862 125.962 121.223 -0.205 0.000 2.461 165 L HA 0.095 4.435 4.340 -0.001 0.000 0.272 165 L C 1.512 178.245 176.870 -0.227 0.000 1.197 165 L CA 0.232 54.974 54.840 -0.164 0.000 0.836 165 L CB 0.531 42.501 42.059 -0.148 0.000 1.105 165 L HN 0.668 nan 8.230 nan 0.000 0.477 166 A N 1.436 124.194 122.820 -0.102 0.000 1.930 166 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 166 A C 1.021 178.549 177.584 -0.093 0.000 1.175 166 A CA 0.763 52.757 52.037 -0.073 0.000 0.627 166 A CB -0.290 18.695 19.000 -0.025 0.000 0.815 166 A HN 0.838 nan 8.150 nan 0.000 0.443 167 D N 0.049 120.393 120.400 -0.094 0.000 2.342 167 D HA 0.158 4.797 4.640 -0.001 0.000 0.260 167 D C -1.804 174.428 176.300 -0.113 0.000 1.278 167 D CA -1.831 52.118 54.000 -0.085 0.000 0.910 167 D CB 1.051 41.809 40.800 -0.071 0.000 1.079 167 D HN 0.083 nan 8.370 nan 0.000 0.496 168 P HA -0.017 nan 4.420 nan 0.000 0.221 168 P C 0.836 178.083 177.300 -0.089 0.000 1.150 168 P CA 0.791 63.824 63.100 -0.112 0.000 0.800 168 P CB 0.273 31.932 31.700 -0.070 0.000 0.787 169 A N -0.492 122.288 122.820 -0.066 0.000 1.898 169 A HA -0.078 4.242 4.320 -0.001 0.000 0.214 169 A C 2.038 179.589 177.584 -0.055 0.000 1.183 169 A CA 0.934 52.941 52.037 -0.051 0.000 0.622 169 A CB -1.514 17.463 19.000 -0.037 0.000 0.824 169 A HN 0.119 nan 8.150 nan 0.000 0.444 170 L N 0.217 121.402 121.223 -0.064 0.000 2.083 170 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 170 L C 2.362 179.179 176.870 -0.088 0.000 1.083 170 L CA 2.218 57.019 54.840 -0.066 0.000 0.752 170 L CB -0.830 41.189 42.059 -0.067 0.000 0.899 170 L HN 0.496 nan 8.230 nan 0.000 0.433 171 R N -0.562 119.863 120.500 -0.124 0.000 2.094 171 R HA -0.212 4.128 4.340 -0.001 0.000 0.239 171 R C 2.168 178.388 176.300 -0.134 0.000 1.137 171 R CA 1.859 57.860 56.100 -0.166 0.000 0.943 171 R CB -0.473 29.673 30.300 -0.256 0.000 0.850 171 R HN 0.474 nan 8.270 nan 0.000 0.433 172 A N 0.613 123.374 122.820 -0.098 0.000 1.902 172 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 172 A C 2.195 179.751 177.584 -0.045 0.000 1.181 172 A CA 1.513 53.508 52.037 -0.069 0.000 0.623 172 A CB -0.454 18.523 19.000 -0.039 0.000 0.818 172 A HN 0.374 nan 8.150 nan 0.000 0.443 173 R N -0.882 119.600 120.500 -0.029 0.000 2.105 173 R HA -0.097 4.243 4.340 -0.001 0.000 0.239 173 R C 2.245 178.548 176.300 0.004 0.000 1.135 173 R CA 1.967 58.074 56.100 0.010 0.000 0.967 173 R CB -0.554 29.751 30.300 0.009 0.000 0.861 173 R HN 0.571 nan 8.270 nan 0.000 0.442 174 T N 1.124 115.650 114.554 -0.046 0.000 2.770 174 T HA -0.055 4.295 4.350 -0.001 0.000 0.263 174 T C 1.835 176.481 174.700 -0.091 0.000 1.039 174 T CA 0.890 62.950 62.100 -0.067 0.000 1.142 174 T CB -0.155 68.656 68.868 -0.095 0.000 0.868 174 T HN 0.099 nan 8.240 nan 0.000 0.435 175 L N 0.987 122.127 121.223 -0.138 0.000 2.013 175 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 175 L C 3.054 179.910 176.870 -0.023 0.000 1.073 175 L CA 1.506 56.242 54.840 -0.174 0.000 0.753 175 L CB -0.732 41.127 42.059 -0.334 0.000 0.890 175 L HN 0.264 nan 8.230 nan 0.000 0.432 176 A N -0.169 122.640 122.820 -0.019 0.000 1.883 176 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 176 A C 2.546 180.027 177.584 -0.171 0.000 1.186 176 A CA 1.932 53.968 52.037 -0.002 0.000 0.624 176 A CB -0.899 18.155 19.000 0.091 0.000 0.822 176 A HN 0.426 nan 8.150 nan 0.000 0.444 177 A N -0.117 122.596 122.820 -0.177 0.000 1.892 177 A HA 0.055 4.375 4.320 -0.001 0.000 0.218 177 A C 2.540 180.025 177.584 -0.165 0.000 1.188 177 A CA 2.535 54.390 52.037 -0.304 0.000 0.631 177 A CB -1.161 17.804 19.000 -0.058 0.000 0.822 177 A HN 1.173 nan 8.150 nan 0.000 0.447 178 A N -0.277 122.503 122.820 -0.066 0.000 1.883 178 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 178 A C 1.911 179.501 177.584 0.011 0.000 1.186 178 A CA 1.836 53.863 52.037 -0.016 0.000 0.624 178 A CB -0.673 18.341 19.000 0.023 0.000 0.822 178 A HN 0.653 nan 8.150 nan 0.000 0.444 179 E N -0.300 119.897 120.200 -0.005 0.000 2.085 179 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 179 E C 2.330 178.902 176.600 -0.046 0.000 0.994 179 E CA 1.086 57.458 56.400 -0.046 0.000 0.801 179 E CB -0.333 29.363 29.700 -0.007 0.000 0.743 179 E HN 0.635 nan 8.360 nan 0.000 0.453 180 A N 1.073 123.825 122.820 -0.113 0.000 1.858 180 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 180 A C 2.012 179.586 177.584 -0.016 0.000 1.190 180 A CA 1.299 53.267 52.037 -0.116 0.000 0.617 180 A CB -0.968 17.816 19.000 -0.359 0.000 0.827 180 A HN 0.336 nan 8.150 nan 0.000 0.443 181 F N 0.562 120.441 119.950 -0.118 0.000 2.063 181 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 181 F C 1.740 177.509 175.800 -0.052 0.000 1.105 181 F CA 2.462 60.425 58.000 -0.061 0.000 1.215 181 F CB -0.323 38.648 39.000 -0.049 0.000 0.972 181 F HN 0.540 nan 8.300 nan 0.000 0.483 182 G N -0.181 108.749 108.800 0.216 0.000 2.171 182 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.238 182 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.238 182 G C 0.146 175.111 174.900 0.108 0.000 1.039 182 G CA 0.027 45.170 45.100 0.072 0.000 0.759 182 G HN 0.887 nan 8.290 nan 0.000 0.501 183 A N -0.037 122.935 122.820 0.254 0.000 2.366 183 A HA 0.755 5.074 4.320 -0.001 0.000 0.249 183 A C -0.080 177.517 177.584 0.020 0.000 1.084 183 A CA -0.372 51.779 52.037 0.191 0.000 0.794 183 A CB 0.569 19.713 19.000 0.239 0.000 1.034 183 A HN 0.096 nan 8.150 nan 0.000 0.491 184 P HA -0.096 nan 4.420 nan 0.000 0.216 184 P C -0.222 176.790 177.300 -0.481 0.000 1.153 184 P CA 1.589 64.562 63.100 -0.212 0.000 0.858 184 P CB -0.011 31.623 31.700 -0.110 0.000 0.789 185 H N -3.188 115.864 119.070 -0.030 0.000 2.768 185 H HA 0.524 5.080 4.556 -0.001 0.000 0.371 185 H C -0.484 174.776 175.328 -0.112 0.000 1.151 185 H CA -0.836 55.160 56.048 -0.087 0.000 1.165 185 H CB 1.038 30.753 29.762 -0.078 0.000 1.722 185 H HN -0.216 nan 8.280 nan 0.000 0.543 186 N N 1.326 119.995 118.700 -0.051 0.000 2.399 186 N HA 0.392 5.132 4.740 -0.001 0.000 0.284 186 N C -1.849 173.563 175.510 -0.163 0.000 1.025 186 N CA -0.555 52.439 53.050 -0.094 0.000 0.885 186 N CB 1.370 39.833 38.487 -0.040 0.000 1.339 186 N HN 0.309 nan 8.380 nan 0.000 0.487 187 V N 3.540 123.270 119.914 -0.306 0.000 2.370 187 V HA 0.435 4.554 4.120 -0.001 0.000 0.283 187 V C 0.380 176.231 176.094 -0.405 0.000 1.023 187 V CA -0.731 61.264 62.300 -0.508 0.000 0.857 187 V CB 1.115 32.268 31.823 -1.117 0.000 0.985 187 V HN 0.472 nan 8.190 nan 0.000 0.443 196 S N 1.137 116.902 115.700 0.108 0.000 2.855 196 S HA 0.275 4.745 4.470 -0.001 0.000 0.249 196 S C 0.767 175.550 174.600 0.305 0.000 1.033 196 S CA 0.240 58.554 58.200 0.190 0.000 1.038 196 S CB 0.758 64.056 63.200 0.165 0.000 0.960 196 S HN 0.697 nan 8.310 nan 0.000 0.548 197 T N -1.180 113.488 114.554 0.191 0.000 2.847 197 T HA 0.473 4.822 4.350 -0.001 0.000 0.279 197 T C 0.835 175.440 174.700 -0.159 0.000 0.984 197 T CA -0.645 61.542 62.100 0.144 0.000 0.988 197 T CB 0.457 69.380 68.868 0.091 0.000 1.040 197 T HN 0.029 nan 8.240 nan 0.000 0.528 198 F N 1.659 121.195 119.950 -0.689 0.000 2.102 198 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 198 F C 2.703 178.247 175.800 -0.427 0.000 1.105 198 F CA 2.264 59.630 58.000 -1.057 0.000 1.239 198 F CB -1.115 37.353 39.000 -0.888 0.000 0.991 198 F HN 0.825 nan 8.300 nan 0.000 0.474 199 T N -1.976 112.420 114.554 -0.264 0.000 2.833 199 T HA -0.201 4.148 4.350 -0.001 0.000 0.269 199 T C 2.298 176.887 174.700 -0.186 0.000 1.054 199 T CA 1.437 63.399 62.100 -0.230 0.000 1.135 199 T CB -1.244 67.596 68.868 -0.047 0.000 0.869 199 T HN 0.417 nan 8.240 nan 0.000 0.466 200 S N 0.660 116.286 115.700 -0.124 0.000 2.399 200 S HA -0.135 4.335 4.470 -0.001 0.000 0.231 200 S C 2.261 176.770 174.600 -0.152 0.000 1.022 200 S CA 0.956 59.093 58.200 -0.105 0.000 0.983 200 S CB -1.369 61.796 63.200 -0.059 0.000 0.803 200 S HN 0.674 nan 8.310 nan 0.000 0.480 201 C N 1.084 120.243 119.300 -0.235 0.000 2.446 201 C HA 0.074 4.534 4.460 -0.001 0.000 0.277 201 C C 2.792 177.598 174.990 -0.306 0.000 1.275 201 C CA 0.622 59.495 59.018 -0.241 0.000 1.727 201 C CB -1.357 26.215 27.740 -0.279 0.000 2.010 201 C HN 0.556 nan 8.230 nan 0.000 0.486 202 V N 0.947 120.581 119.914 -0.466 0.000 2.295 202 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 202 V C 2.304 178.269 176.094 -0.214 0.000 1.049 202 V CA 2.101 64.169 62.300 -0.388 0.000 1.024 202 V CB -0.786 30.771 31.823 -0.444 0.000 0.648 202 V HN 0.600 nan 8.190 nan 0.000 0.447 203 E N -0.309 119.788 120.200 -0.172 0.000 2.106 203 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 203 E C 2.479 179.021 176.600 -0.096 0.000 0.984 203 E CA 0.814 57.151 56.400 -0.105 0.000 0.806 203 E CB -0.158 29.504 29.700 -0.063 0.000 0.750 203 E HN 0.497 nan 8.360 nan 0.000 0.458 204 R N 0.463 120.901 120.500 -0.103 0.000 2.115 204 R HA -0.012 4.327 4.340 -0.001 0.000 0.230 204 R C 1.893 178.148 176.300 -0.075 0.000 1.111 204 R CA 0.755 56.808 56.100 -0.078 0.000 0.976 204 R CB -0.039 30.221 30.300 -0.067 0.000 0.870 204 R HN 0.048 nan 8.270 nan 0.000 0.445 205 R N -0.256 120.188 120.500 -0.095 0.000 2.310 205 R HA 0.058 4.397 4.340 -0.001 0.000 0.202 205 R C 0.757 177.011 176.300 -0.077 0.000 0.933 205 R CA 0.494 56.543 56.100 -0.085 0.000 1.054 205 R CB 0.450 30.687 30.300 -0.105 0.000 0.985 205 R HN 0.328 nan 8.270 nan 0.000 0.489 206 G N 1.822 110.576 108.800 -0.077 0.000 2.198 206 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.260 206 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.260 206 G C 0.112 174.972 174.900 -0.066 0.000 1.025 206 G CA 0.043 45.104 45.100 -0.066 0.000 0.769 206 G HN 0.266 nan 8.290 nan 0.000 0.507 207 I N 0.395 120.916 120.570 -0.081 0.000 2.396 207 I HA 0.276 4.446 4.170 -0.001 0.000 0.292 207 I C 1.208 177.282 176.117 -0.070 0.000 0.999 207 I CA -1.190 60.064 61.300 -0.076 0.000 1.310 207 I CB 1.612 39.554 38.000 -0.097 0.000 1.404 207 I HN -0.118 nan 8.210 nan 0.000 0.496 208 V N 4.915 124.801 119.914 -0.046 0.000 2.539 208 V HA -0.084 4.035 4.120 -0.001 0.000 0.300 208 V C 0.605 176.671 176.094 -0.047 0.000 1.019 208 V CA 0.588 62.866 62.300 -0.036 0.000 1.160 208 V CB 0.456 32.277 31.823 -0.002 0.000 0.901 208 V HN 0.780 nan 8.190 nan 0.000 0.481 209 S N 6.512 122.175 115.700 -0.062 0.000 2.596 209 S HA 0.676 5.146 4.470 -0.001 0.000 0.318 209 S C -0.810 173.746 174.600 -0.073 0.000 1.097 209 S CA -0.690 57.467 58.200 -0.072 0.000 1.080 209 S CB 0.420 63.562 63.200 -0.097 0.000 0.991 209 S HN 0.573 nan 8.310 nan 0.000 0.471 210 L N 4.150 125.339 121.223 -0.058 0.000 2.329 210 L HA 0.704 5.043 4.340 -0.001 0.000 0.279 210 L C 0.902 177.727 176.870 -0.074 0.000 1.014 210 L CA -0.828 53.952 54.840 -0.099 0.000 0.814 210 L CB 1.838 43.819 42.059 -0.129 0.000 1.257 210 L HN 0.732 nan 8.230 nan 0.000 0.424 211 G N 0.582 109.321 108.800 -0.101 0.000 2.491 211 G HA2 0.688 4.647 3.960 -0.001 0.000 0.327 211 G HA3 0.688 4.647 3.960 -0.001 0.000 0.327 211 G C -0.586 174.263 174.900 -0.085 0.000 1.189 211 G CA -0.257 44.821 45.100 -0.037 0.000 0.956 211 G HN 0.542 nan 8.290 nan 0.000 0.491 212 T N -1.920 112.644 114.554 0.016 0.000 2.906 212 T HA 0.690 5.040 4.350 -0.001 0.000 0.295 212 T C -1.225 173.561 174.700 0.144 0.000 1.075 212 T CA -0.856 61.243 62.100 -0.002 0.000 1.005 212 T CB 2.649 71.508 68.868 -0.015 0.000 1.136 212 T HN 0.292 nan 8.240 nan 0.000 0.498 213 E N 2.087 122.392 120.200 0.175 0.000 2.279 213 E HA 0.349 4.699 4.350 -0.001 0.000 0.252 213 E C -0.470 176.197 176.600 0.112 0.000 0.894 213 E CA -0.365 56.139 56.400 0.172 0.000 0.785 213 E CB 1.614 31.478 29.700 0.273 0.000 1.237 213 E HN 0.660 nan 8.360 nan 0.000 0.418 214 L N 1.256 122.518 121.223 0.065 0.000 3.110 214 L HA 0.459 4.799 4.340 -0.001 0.000 0.266 214 L C 0.828 177.702 176.870 0.007 0.000 1.257 214 L CA -0.241 54.638 54.840 0.065 0.000 1.038 214 L CB 0.517 42.641 42.059 0.109 0.000 1.395 214 L HN 0.658 nan 8.230 nan 0.000 0.566 215 G N -0.949 107.809 108.800 -0.070 0.000 2.366 215 G HA2 0.408 4.367 3.960 -0.001 0.000 0.190 215 G HA3 0.408 4.367 3.960 -0.001 0.000 0.190 215 G C -0.337 174.440 174.900 -0.205 0.000 1.299 215 G CA 0.143 45.169 45.100 -0.122 0.000 1.056 215 G HN 0.414 nan 8.290 nan 0.000 0.468 216 G N -3.628 105.086 108.800 -0.143 0.000 2.247 216 G HA2 0.413 4.373 3.960 -0.001 0.000 0.229 216 G HA3 0.413 4.373 3.960 -0.001 0.000 0.229 216 G C -0.035 174.888 174.900 0.038 0.000 1.345 216 G CA 0.683 45.695 45.100 -0.147 0.000 1.100 216 G HN 2.168 nan 8.290 nan 0.000 0.473 217 W N 0.254 121.471 121.300 -0.139 0.000 4.233 217 W HA -0.109 4.551 4.660 -0.001 0.000 0.328 217 W C 1.922 178.366 176.519 -0.124 0.000 1.212 217 W CA 2.689 59.977 57.345 -0.095 0.000 0.752 217 W CB -1.707 27.720 29.460 -0.055 0.000 2.277 217 W HN 2.711 nan 8.180 nan 0.000 1.465 218 G N -0.200 108.541 108.800 -0.098 0.000 2.186 218 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.266 218 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.266 218 G C 0.515 175.468 174.900 0.088 0.000 0.982 218 G CA 1.377 46.270 45.100 -0.346 0.000 0.670 218 G HN 0.711 nan 8.290 nan 0.000 0.533 219 R N -1.404 119.205 120.500 0.182 0.000 2.943 219 R HA 0.825 5.164 4.340 -0.001 0.000 0.246 219 R C -0.454 175.998 176.300 0.254 0.000 1.201 219 R CA -0.970 55.243 56.100 0.189 0.000 1.056 219 R CB 0.886 31.268 30.300 0.137 0.000 1.243 219 R HN 0.268 nan 8.270 nan 0.000 0.498 220 V N 1.783 121.765 119.914 0.115 0.000 2.407 220 V HA 0.285 4.405 4.120 -0.001 0.000 0.278 220 V C -0.441 175.705 176.094 0.086 0.000 1.037 220 V CA -0.801 61.569 62.300 0.116 0.000 0.900 220 V CB 1.152 32.979 31.823 0.006 0.000 0.983 220 V HN 0.732 nan 8.190 nan 0.000 0.459 221 N N 4.670 123.422 118.700 0.087 0.000 2.420 221 N HA 0.301 5.040 4.740 -0.001 0.000 0.249 221 N C 0.972 176.509 175.510 0.046 0.000 1.033 221 N CA -0.201 52.882 53.050 0.054 0.000 0.944 221 N CB 1.292 39.795 38.487 0.027 0.000 1.113 221 N HN 0.615 nan 8.380 nan 0.000 0.502 222 I N 2.023 122.616 120.570 0.037 0.000 2.163 222 I HA -0.243 3.927 4.170 -0.001 0.000 0.243 222 I C 1.995 178.130 176.117 0.030 0.000 1.085 222 I CA 1.017 62.335 61.300 0.030 0.000 1.347 222 I CB 0.045 38.060 38.000 0.024 0.000 1.044 222 I HN 0.528 nan 8.210 nan 0.000 0.408 223 E N 0.880 121.098 120.200 0.029 0.000 2.106 223 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 223 E C 2.253 178.880 176.600 0.045 0.000 0.984 223 E CA 1.236 57.655 56.400 0.032 0.000 0.806 223 E CB -0.364 29.354 29.700 0.029 0.000 0.750 223 E HN 0.566 nan 8.360 nan 0.000 0.458 224 G N 0.954 109.784 108.800 0.049 0.000 2.446 224 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 224 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 224 G C 1.835 176.781 174.900 0.078 0.000 1.168 224 G CA 0.994 46.135 45.100 0.069 0.000 0.771 224 G HN 0.189 nan 8.290 nan 0.000 0.551 225 V N 0.648 120.599 119.914 0.062 0.000 2.343 225 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 225 V C 2.791 178.907 176.094 0.037 0.000 1.051 225 V CA 2.217 64.551 62.300 0.056 0.000 1.036 225 V CB -0.489 31.361 31.823 0.045 0.000 0.654 225 V HN 0.408 nan 8.190 nan 0.000 0.451 226 R N -0.190 120.326 120.500 0.028 0.000 2.073 226 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 226 R C 2.303 178.599 176.300 -0.006 0.000 1.134 226 R CA 1.751 57.855 56.100 0.008 0.000 0.952 226 R CB -0.197 30.108 30.300 0.008 0.000 0.850 226 R HN 0.350 nan 8.270 nan 0.000 0.433 227 I N 0.385 120.967 120.570 0.020 0.000 2.226 227 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 227 I C 2.403 178.511 176.117 -0.016 0.000 1.100 227 I CA 1.645 62.958 61.300 0.022 0.000 1.374 227 I CB -1.420 36.640 38.000 0.101 0.000 1.057 227 I HN 0.423 nan 8.210 nan 0.000 0.413 228 G N 0.768 109.609 108.800 0.068 0.000 2.402 228 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.216 228 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.216 228 G C 1.836 176.708 174.900 -0.046 0.000 1.162 228 G CA 0.334 45.493 45.100 0.099 0.000 0.777 228 G HN 0.324 nan 8.290 nan 0.000 0.539 229 K N -0.209 120.167 120.400 -0.039 0.000 2.057 229 K HA -0.016 4.304 4.320 -0.001 0.000 0.206 229 K C 2.558 179.082 176.600 -0.126 0.000 1.050 229 K CA 0.946 57.199 56.287 -0.057 0.000 0.935 229 K CB -0.116 32.368 32.500 -0.027 0.000 0.715 229 K HN 0.175 nan 8.250 nan 0.000 0.439 230 R N 0.506 120.909 120.500 -0.161 0.000 2.090 230 R HA -0.087 4.253 4.340 -0.001 0.000 0.228 230 R C 2.275 178.354 176.300 -0.368 0.000 1.110 230 R CA 1.398 57.380 56.100 -0.197 0.000 0.973 230 R CB -0.358 29.850 30.300 -0.153 0.000 0.869 230 R HN 0.268 nan 8.270 nan 0.000 0.440 231 G N 2.114 110.497 108.800 -0.696 0.000 2.446 231 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 231 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 231 G C 1.487 175.858 174.900 -0.881 0.000 1.168 231 G CA 1.219 45.360 45.100 -1.598 0.000 0.771 231 G HN 0.525 nan 8.290 nan 0.000 0.551 232 I N -1.810 118.499 120.570 -0.435 0.000 2.439 232 I HA 0.088 4.257 4.170 -0.001 0.000 0.251 232 I C 2.518 178.588 176.117 -0.079 0.000 1.139 232 I CA 0.680 61.911 61.300 -0.115 0.000 1.438 232 I CB -0.326 37.680 38.000 0.009 0.000 1.085 232 I HN 0.073 nan 8.210 nan 0.000 0.427 233 L N 1.337 122.494 121.223 -0.110 0.000 2.046 233 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 233 L C 2.509 179.344 176.870 -0.057 0.000 1.077 233 L CA 1.395 56.195 54.840 -0.066 0.000 0.747 233 L CB -0.879 41.140 42.059 -0.068 0.000 0.896 233 L HN 0.320 nan 8.230 nan 0.000 0.432 234 N N -0.183 118.451 118.700 -0.110 0.000 2.061 234 N HA -0.173 4.567 4.740 -0.001 0.000 0.193 234 N C 1.830 177.348 175.510 0.015 0.000 1.030 234 N CA 1.291 54.300 53.050 -0.069 0.000 0.856 234 N CB -0.585 37.820 38.487 -0.137 0.000 1.023 234 N HN 0.093 nan 8.380 nan 0.000 0.424 235 V N 1.547 121.474 119.914 0.021 0.000 2.343 235 V HA -0.159 3.960 4.120 -0.001 0.000 0.247 235 V C 2.354 178.526 176.094 0.130 0.000 1.051 235 V CA 1.103 63.475 62.300 0.120 0.000 1.036 235 V CB -0.478 31.439 31.823 0.156 0.000 0.654 235 V HN 0.252 nan 8.190 nan 0.000 0.451 236 L N -0.514 120.751 121.223 0.071 0.000 2.046 236 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 236 L C 2.604 179.504 176.870 0.050 0.000 1.077 236 L CA 1.783 56.656 54.840 0.055 0.000 0.747 236 L CB -0.663 41.415 42.059 0.030 0.000 0.896 236 L HN 0.301 nan 8.230 nan 0.000 0.432 237 K N -0.870 119.559 120.400 0.049 0.000 2.026 237 K HA -0.255 4.065 4.320 -0.001 0.000 0.208 237 K C 2.135 178.777 176.600 0.069 0.000 1.048 237 K CA 1.753 58.066 56.287 0.044 0.000 0.929 237 K CB -0.428 32.092 32.500 0.033 0.000 0.713 237 K HN 0.269 nan 8.250 nan 0.000 0.439 238 H N 0.642 119.716 119.070 0.006 0.000 2.352 238 H HA -0.050 4.506 4.556 -0.001 0.000 0.299 238 H C 1.659 176.994 175.328 0.012 0.000 1.097 238 H CA 1.689 57.745 56.048 0.012 0.000 1.311 238 H CB 0.122 29.899 29.762 0.025 0.000 1.377 238 H HN 0.011 nan 8.280 nan 0.000 0.504 239 M N -0.309 119.282 119.600 -0.015 0.000 2.618 239 M HA 0.169 4.648 4.480 -0.001 0.000 0.240 239 M C 1.477 177.734 176.300 -0.072 0.000 1.123 239 M CA 0.991 56.244 55.300 -0.079 0.000 1.060 239 M CB -0.602 32.013 32.600 0.024 0.000 1.535 239 M HN 0.651 nan 8.290 nan 0.000 0.507 240 G N -0.078 108.692 108.800 -0.051 0.000 2.143 240 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.248 240 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.248 240 G C 0.840 175.732 174.900 -0.013 0.000 0.991 240 G CA 0.393 45.472 45.100 -0.034 0.000 0.689 240 G HN 0.356 nan 8.290 nan 0.000 0.522 241 V N 0.486 120.400 119.914 -0.000 0.000 2.788 241 V HA 0.282 4.401 4.120 -0.001 0.000 0.251 241 V C 1.480 177.578 176.094 0.008 0.000 1.068 241 V CA 1.873 64.177 62.300 0.007 0.000 1.090 241 V CB -0.250 31.583 31.823 0.017 0.000 0.710 241 V HN 0.784 nan 8.190 nan 0.000 0.467 242 I N -2.938 117.637 120.570 0.008 0.000 2.934 242 I HA 0.590 4.760 4.170 -0.001 0.000 0.306 242 I C -0.382 175.737 176.117 0.003 0.000 1.110 242 I CA -0.921 60.383 61.300 0.006 0.000 1.019 242 I CB 2.108 40.112 38.000 0.006 0.000 1.227 242 I HN -0.063 nan 8.210 nan 0.000 0.434 243 E N 2.407 122.607 120.200 0.001 0.000 2.392 243 E HA 0.532 4.881 4.350 -0.001 0.000 0.259 243 E C 0.215 176.816 176.600 0.001 0.000 1.108 243 E CA 0.382 56.782 56.400 -0.000 0.000 0.916 243 E CB 0.765 30.464 29.700 -0.001 0.000 0.989 243 E HN 1.087 nan 8.360 nan 0.000 0.432 244 G N 0.751 109.551 108.800 0.001 0.000 2.541 244 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.686 244 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.686 244 G C -0.779 174.125 174.900 0.007 0.000 1.286 244 G CA -0.808 44.293 45.100 0.002 0.000 0.894 244 G HN 0.443 nan 8.290 nan 0.000 0.575 245 T N 2.653 117.211 114.554 0.007 0.000 2.823 245 T HA 0.674 5.024 4.350 -0.001 0.000 0.279 245 T C -2.379 172.327 174.700 0.010 0.000 0.998 245 T CA -0.726 61.382 62.100 0.014 0.000 0.994 245 T CB 1.889 70.763 68.868 0.010 0.000 0.960 245 T HN 0.520 nan 8.240 nan 0.000 0.448 246 P HA 0.093 nan 4.420 nan 0.000 0.265 246 P C -0.413 176.878 177.300 -0.014 0.000 1.193 246 P CA -0.171 62.930 63.100 0.002 0.000 0.765 246 P CB 0.419 32.128 31.700 0.016 0.000 0.823 247 E N 1.641 121.821 120.200 -0.033 0.000 2.081 247 E HA 0.180 4.530 4.350 -0.001 0.000 0.281 247 E C 0.235 176.809 176.600 -0.044 0.000 0.986 247 E CA -0.101 56.278 56.400 -0.035 0.000 0.796 247 E CB 0.640 30.318 29.700 -0.037 0.000 1.085 247 E HN 0.460 nan 8.360 nan 0.000 0.398 248 T N -1.744 112.789 114.554 -0.034 0.000 3.111 248 T HA 0.312 4.662 4.350 -0.001 0.000 0.284 248 T C 0.714 175.392 174.700 -0.036 0.000 0.983 248 T CA -0.340 61.738 62.100 -0.037 0.000 0.900 248 T CB 0.420 69.267 68.868 -0.035 0.000 1.132 248 T HN 0.382 nan 8.240 nan 0.000 0.531 249 A N 2.317 125.118 122.820 -0.031 0.000 2.546 249 A HA 0.452 4.772 4.320 -0.001 0.000 0.243 249 A C 0.273 177.839 177.584 -0.030 0.000 1.063 249 A CA -0.007 52.014 52.037 -0.028 0.000 0.757 249 A CB 0.155 19.142 19.000 -0.021 0.000 0.991 249 A HN 0.441 nan 8.150 nan 0.000 0.503 250 Q N 1.179 120.959 119.800 -0.033 0.000 2.245 250 Q HA 0.294 4.633 4.340 -0.001 0.000 0.256 250 Q C 1.010 176.998 176.000 -0.020 0.000 0.942 250 Q CA -0.576 55.207 55.803 -0.033 0.000 0.896 250 Q CB 1.502 30.207 28.738 -0.055 0.000 1.272 250 Q HN 0.878 nan 8.270 nan 0.000 0.442 251 R N 1.620 122.114 120.500 -0.011 0.000 2.105 251 R HA -0.116 4.224 4.340 -0.001 0.000 0.239 251 R C 1.533 177.833 176.300 0.001 0.000 1.135 251 R CA 1.872 57.971 56.100 -0.001 0.000 0.967 251 R CB -0.346 29.959 30.300 0.008 0.000 0.861 251 R HN 0.800 nan 8.270 nan 0.000 0.442 252 G N -2.149 106.650 108.800 -0.001 0.000 3.088 252 G HA2 0.234 4.194 3.960 -0.001 0.000 0.212 252 G HA3 0.234 4.194 3.960 -0.001 0.000 0.212 252 G C 0.750 175.648 174.900 -0.003 0.000 1.173 252 G CA 0.361 45.463 45.100 0.003 0.000 0.779 252 G HN 0.572 nan 8.290 nan 0.000 0.540 253 G N -1.182 107.612 108.800 -0.010 0.000 2.253 253 G HA2 0.122 4.082 3.960 -0.001 0.000 0.209 253 G HA3 0.122 4.082 3.960 -0.001 0.000 0.209 253 G C 0.673 175.560 174.900 -0.020 0.000 0.997 253 G CA 0.129 45.222 45.100 -0.012 0.000 0.640 253 G HN 1.270 nan 8.290 nan 0.000 0.496 254 A N 0.581 123.382 122.820 -0.031 0.000 2.425 254 A HA 0.761 5.081 4.320 -0.001 0.000 0.242 254 A C 1.746 179.303 177.584 -0.044 0.000 1.077 254 A CA 1.061 53.072 52.037 -0.043 0.000 0.781 254 A CB 0.567 19.527 19.000 -0.066 0.000 1.020 254 A HN 1.757 nan 8.150 nan 0.000 0.494 255 A N 1.282 124.077 122.820 -0.042 0.000 2.066 255 A HA 0.457 4.777 4.320 -0.001 0.000 0.218 255 A C 1.222 178.779 177.584 -0.046 0.000 1.157 255 A CA 1.773 53.788 52.037 -0.036 0.000 0.670 255 A CB -0.492 18.492 19.000 -0.028 0.000 0.804 255 A HN 2.166 nan 8.150 nan 0.000 0.453 256 G N -2.657 106.103 108.800 -0.067 0.000 2.428 256 G HA2 0.414 4.373 3.960 -0.001 0.000 0.305 256 G HA3 0.414 4.373 3.960 -0.001 0.000 0.305 256 G C -0.776 174.044 174.900 -0.132 0.000 1.260 256 G CA 0.062 45.112 45.100 -0.083 0.000 0.853 256 G HN 0.021 nan 8.290 nan 0.000 0.480 257 T N 0.595 115.052 114.554 -0.163 0.000 2.926 257 T HA 0.384 4.734 4.350 -0.001 0.000 0.307 257 T C 0.468 174.968 174.700 -0.333 0.000 1.059 257 T CA 0.329 62.279 62.100 -0.250 0.000 1.122 257 T CB 0.643 69.348 68.868 -0.271 0.000 0.972 257 T HN 0.558 nan 8.240 nan 0.000 0.545 258 R N 1.973 122.267 120.500 -0.343 0.000 2.265 258 R HA 0.183 4.523 4.340 -0.001 0.000 0.328 258 R C -0.486 175.685 176.300 -0.215 0.000 0.969 258 R CA -0.699 55.248 56.100 -0.255 0.000 0.832 258 R CB 0.369 30.567 30.300 -0.171 0.000 1.139 258 R HN 0.682 nan 8.270 nan 0.000 0.457 259 H N 5.172 124.221 119.070 -0.035 0.000 2.803 259 H HA 0.159 4.715 4.556 -0.001 0.000 0.330 259 H C 0.292 175.622 175.328 0.003 0.000 1.057 259 H CA 0.496 56.500 56.048 -0.073 0.000 1.458 259 H CB 0.772 30.475 29.762 -0.098 0.000 1.470 259 H HN 0.399 nan 8.280 nan 0.000 0.560 260 M N 2.956 122.585 119.600 0.048 0.000 2.744 260 M HA 0.489 4.968 4.480 -0.001 0.000 0.283 260 M C 0.024 176.285 176.300 -0.065 0.000 1.275 260 M CA -0.775 54.520 55.300 -0.009 0.000 0.796 260 M CB 2.252 34.776 32.600 -0.127 0.000 1.739 260 M HN 0.637 nan 8.290 nan 0.000 0.454 261 M N -0.002 119.535 119.600 -0.104 0.000 2.520 261 M HA 0.802 5.282 4.480 -0.001 0.000 0.280 261 M C -1.912 174.261 176.300 -0.212 0.000 1.232 261 M CA -0.904 54.322 55.300 -0.124 0.000 0.892 261 M CB 2.333 34.974 32.600 0.068 0.000 1.728 261 M HN 0.235 nan 8.290 nan 0.000 0.475 262 V N 2.244 122.017 119.914 -0.235 0.000 2.444 262 V HA 0.587 4.706 4.120 -0.001 0.000 0.294 262 V C 0.076 176.130 176.094 -0.065 0.000 1.022 262 V CA -0.262 61.926 62.300 -0.187 0.000 0.850 262 V CB 1.519 33.191 31.823 -0.251 0.000 0.992 262 V HN 1.071 nan 8.190 nan 0.000 0.426 263 R N 2.567 123.050 120.500 -0.029 0.000 2.725 263 R HA 0.258 4.597 4.340 -0.001 0.000 0.207 263 R C 0.055 176.374 176.300 0.033 0.000 0.924 263 R CA 0.068 56.166 56.100 -0.005 0.000 1.098 263 R CB 0.839 31.108 30.300 -0.052 0.000 1.602 263 R HN 0.789 nan 8.270 nan 0.000 0.615 264 E N -0.477 119.751 120.200 0.047 0.000 2.299 264 E HA 0.428 4.778 4.350 -0.001 0.000 0.265 264 E C -0.048 176.653 176.600 0.169 0.000 0.911 264 E CA -0.107 56.337 56.400 0.074 0.000 0.789 264 E CB 1.777 31.493 29.700 0.028 0.000 1.246 264 E HN 0.077 nan 8.360 nan 0.000 0.427 265 A N 1.802 124.706 122.820 0.139 0.000 1.917 265 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 265 A C 1.524 179.230 177.584 0.204 0.000 1.182 265 A CA 2.142 54.276 52.037 0.162 0.000 0.633 265 A CB -0.721 18.308 19.000 0.047 0.000 0.819 265 A HN 0.663 nan 8.150 nan 0.000 0.448 266 D N -0.293 120.176 120.400 0.114 0.000 2.271 266 D HA -0.081 4.559 4.640 -0.001 0.000 0.207 266 D C 1.974 178.321 176.300 0.078 0.000 0.983 266 D CA 1.242 55.291 54.000 0.081 0.000 0.878 266 D CB -0.235 40.589 40.800 0.039 0.000 0.920 266 D HN 0.481 nan 8.370 nan 0.000 0.479 267 A N -0.759 122.103 122.820 0.069 0.000 2.119 267 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 267 A C 0.283 177.777 177.584 -0.150 0.000 1.153 267 A CA 0.450 52.440 52.037 -0.077 0.000 0.692 267 A CB -0.282 18.599 19.000 -0.199 0.000 0.799 267 A HN 0.186 nan 8.150 nan 0.000 0.458 268 Y N -0.565 119.742 120.300 0.011 0.000 2.335 268 Y HA 0.448 4.997 4.550 -0.001 0.000 0.339 268 Y C -0.077 175.823 175.900 0.001 0.000 0.987 268 Y CA -0.737 57.365 58.100 0.003 0.000 1.140 268 Y CB 1.470 39.925 38.460 -0.008 0.000 1.173 268 Y HN -0.119 nan 8.280 nan 0.000 0.486 269 V N 5.736 125.715 119.914 0.109 0.000 2.406 269 V HA 0.274 4.393 4.120 -0.001 0.000 0.272 269 V C 0.049 176.136 176.094 -0.012 0.000 1.043 269 V CA -0.534 61.776 62.300 0.017 0.000 0.915 269 V CB 0.500 32.283 31.823 -0.066 0.000 0.988 269 V HN 0.689 nan 8.190 nan 0.000 0.466 270 M N 3.767 123.356 119.600 -0.018 0.000 2.436 270 M HA 0.585 5.064 4.480 -0.001 0.000 0.331 270 M C 0.066 176.328 176.300 -0.063 0.000 1.135 270 M CA -0.575 54.715 55.300 -0.017 0.000 0.987 270 M CB 1.843 34.449 32.600 0.010 0.000 1.687 270 M HN 0.633 nan 8.290 nan 0.000 0.445 271 A N 4.319 127.100 122.820 -0.066 0.000 2.347 271 A HA 0.555 4.874 4.320 -0.001 0.000 0.287 271 A C -1.734 175.854 177.584 0.008 0.000 1.199 271 A CA -1.093 50.911 52.037 -0.055 0.000 0.851 271 A CB -0.310 18.653 19.000 -0.062 0.000 1.118 271 A HN 0.568 nan 8.150 nan 0.000 0.525 272 P HA 0.036 nan 4.420 nan 0.000 0.233 272 P C 0.062 177.411 177.300 0.081 0.000 1.167 272 P CA 0.888 64.019 63.100 0.051 0.000 0.770 272 P CB 0.333 32.067 31.700 0.058 0.000 0.837 273 R N -1.740 118.832 120.500 0.120 0.000 2.707 273 R HA 0.396 4.735 4.340 -0.001 0.000 0.272 273 R C -0.549 175.857 176.300 0.177 0.000 1.011 273 R CA -0.455 55.755 56.100 0.182 0.000 0.893 273 R CB 0.455 30.962 30.300 0.344 0.000 1.233 273 R HN -0.223 nan 8.270 nan 0.000 0.464 274 T N 0.932 115.593 114.554 0.178 0.000 2.884 274 T HA 0.602 4.951 4.350 -0.001 0.000 0.298 274 T C 0.433 175.255 174.700 0.202 0.000 0.998 274 T CA 0.502 62.693 62.100 0.152 0.000 1.124 274 T CB 1.110 70.047 68.868 0.116 0.000 0.931 274 T HN 0.738 nan 8.240 nan 0.000 0.531 275 G N 1.563 110.433 108.800 0.118 0.000 2.356 275 G HA2 0.382 4.342 3.960 -0.001 0.000 0.281 275 G HA3 0.382 4.342 3.960 -0.001 0.000 0.281 275 G C -2.159 172.771 174.900 0.051 0.000 1.246 275 G CA -0.879 44.253 45.100 0.053 0.000 0.889 275 G HN 0.661 nan 8.290 nan 0.000 0.486 276 L N 1.112 122.349 121.223 0.023 0.000 2.277 276 L HA 0.778 5.118 4.340 -0.001 0.000 0.284 276 L C -1.012 175.972 176.870 0.190 0.000 1.028 276 L CA -1.412 53.484 54.840 0.094 0.000 0.835 276 L CB 0.386 42.477 42.059 0.053 0.000 1.215 276 L HN 0.445 nan 8.230 nan 0.000 0.425 277 F N 4.806 124.800 119.950 0.072 0.000 2.404 277 F HA 0.346 4.873 4.527 -0.001 0.000 0.358 277 F C 0.368 176.265 175.800 0.163 0.000 1.120 277 F CA -0.246 57.818 58.000 0.107 0.000 1.144 277 F CB 0.631 39.679 39.000 0.081 0.000 1.133 277 F HN 0.642 nan 8.300 nan 0.000 0.495 278 E N 9.249 129.176 120.200 -0.454 0.000 2.081 278 E HA 0.320 4.669 4.350 -0.001 0.000 0.276 278 E C -2.655 173.452 176.600 -0.822 0.000 0.950 278 E CA -2.490 53.691 56.400 -0.365 0.000 0.776 278 E CB 1.029 30.780 29.700 0.085 0.000 1.094 278 E HN 0.300 nan 8.360 nan 0.000 0.402 279 P HA 0.064 nan 4.420 nan 0.000 0.276 279 P C 0.369 177.575 177.300 -0.157 0.000 1.252 279 P CA -0.191 62.684 63.100 -0.375 0.000 0.802 279 P CB 1.365 33.108 31.700 0.072 0.000 1.035 280 T N -3.847 110.647 114.554 -0.099 0.000 3.037 280 T HA 0.137 4.487 4.350 -0.001 0.000 0.251 280 T C 0.654 175.125 174.700 -0.380 0.000 1.079 280 T CA 0.563 62.565 62.100 -0.163 0.000 1.067 280 T CB -0.301 68.493 68.868 -0.123 0.000 0.948 280 T HN 0.444 nan 8.240 nan 0.000 0.496 281 H N -0.575 118.504 119.070 0.016 0.000 2.928 281 H HA 0.483 5.039 4.556 -0.001 0.000 0.371 281 H C -1.429 173.917 175.328 0.029 0.000 1.186 281 H CA -0.815 55.236 56.048 0.004 0.000 1.134 281 H CB 1.528 31.371 29.762 0.136 0.000 1.824 281 H HN 0.056 nan 8.280 nan 0.000 0.554 282 Y N -0.105 120.369 120.300 0.290 0.000 2.568 282 Y HA 0.209 4.759 4.550 -0.001 0.000 0.327 282 Y C 0.778 176.750 175.900 0.120 0.000 1.163 282 Y CA -1.031 57.190 58.100 0.201 0.000 1.219 282 Y CB 0.857 39.412 38.460 0.158 0.000 1.308 282 Y HN 0.357 nan 8.280 nan 0.000 0.503 283 V N -0.035 120.005 119.914 0.209 0.000 2.953 283 V HA 0.313 4.432 4.120 -0.001 0.000 0.304 283 V C 0.998 177.141 176.094 0.083 0.000 1.138 283 V CA 0.463 62.809 62.300 0.078 0.000 1.266 283 V CB -0.149 31.641 31.823 -0.055 0.000 0.923 283 V HN 1.328 nan 8.190 nan 0.000 0.505 284 G N 2.227 111.057 108.800 0.050 0.000 2.176 284 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.253 284 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.253 284 G C -0.019 174.908 174.900 0.045 0.000 0.979 284 G CA 0.426 45.553 45.100 0.045 0.000 0.641 284 G HN 1.035 nan 8.290 nan 0.000 0.530 285 E N 0.867 121.096 120.200 0.047 0.000 2.204 285 E HA 0.428 4.777 4.350 -0.001 0.000 0.276 285 E C -0.157 176.375 176.600 -0.113 0.000 0.974 285 E CA -0.683 55.735 56.400 0.029 0.000 0.815 285 E CB 1.089 30.884 29.700 0.159 0.000 1.119 285 E HN 0.359 nan 8.360 nan 0.000 0.393 286 E N 1.699 121.825 120.200 -0.123 0.000 2.316 286 E HA 0.187 4.537 4.350 -0.001 0.000 0.275 286 E C -0.328 176.050 176.600 -0.370 0.000 1.029 286 E CA -0.149 56.137 56.400 -0.190 0.000 0.871 286 E CB 1.369 31.007 29.700 -0.104 0.000 1.022 286 E HN 0.275 nan 8.360 nan 0.000 0.418 287 V N -1.312 118.337 119.914 -0.443 0.000 3.040 287 V HA 0.934 5.054 4.120 -0.001 0.000 0.312 287 V C -0.294 175.568 176.094 -0.388 0.000 1.115 287 V CA -1.000 60.922 62.300 -0.631 0.000 0.998 287 V CB 1.649 32.715 31.823 -1.260 0.000 1.042 287 V HN 0.740 nan 8.190 nan 0.000 0.433 288 R N 0.271 120.608 120.500 -0.271 0.000 2.803 288 R HA 0.842 5.181 4.340 -0.001 0.000 0.276 288 R C 0.116 176.392 176.300 -0.040 0.000 0.978 288 R CA -0.118 55.908 56.100 -0.122 0.000 0.939 288 R CB 1.103 31.368 30.300 -0.059 0.000 1.179 288 R HN 1.405 nan 8.270 nan 0.000 0.472 289 T N -0.019 114.526 114.554 -0.015 0.000 2.946 289 T HA 0.397 4.747 4.350 -0.001 0.000 0.311 289 T C 1.673 176.406 174.700 0.054 0.000 1.063 289 T CA 2.355 64.475 62.100 0.033 0.000 1.139 289 T CB 0.004 68.879 68.868 0.011 0.000 0.994 289 T HN 2.140 nan 8.240 nan 0.000 0.547 290 G N 3.178 112.022 108.800 0.072 0.000 2.257 290 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.267 290 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.267 290 G C 0.064 175.006 174.900 0.069 0.000 0.984 290 G CA 0.890 46.024 45.100 0.056 0.000 0.626 290 G HN 1.137 nan 8.290 nan 0.000 0.540 291 E N 0.836 121.110 120.200 0.124 0.000 2.392 291 E HA 0.515 4.864 4.350 -0.001 0.000 0.259 291 E C -0.038 176.625 176.600 0.105 0.000 1.108 291 E CA -0.013 56.474 56.400 0.144 0.000 0.916 291 E CB 0.431 30.240 29.700 0.183 0.000 0.989 291 E HN 0.097 nan 8.360 nan 0.000 0.432 292 T N 2.017 116.568 114.554 -0.006 0.000 2.853 292 T HA 0.216 4.566 4.350 -0.001 0.000 0.298 292 T C 0.829 175.331 174.700 -0.329 0.000 0.978 292 T CA 0.164 62.115 62.100 -0.247 0.000 1.152 292 T CB 1.167 69.805 68.868 -0.384 0.000 0.914 292 T HN 0.640 nan 8.240 nan 0.000 0.539 293 A N 2.895 125.340 122.820 -0.624 0.000 2.030 293 A HA 0.634 4.954 4.320 -0.001 0.000 0.215 293 A C 1.292 178.690 177.584 -0.309 0.000 1.164 293 A CA 0.796 52.335 52.037 -0.829 0.000 0.697 293 A CB -0.182 18.208 19.000 -1.017 0.000 0.827 293 A HN 1.192 nan 8.150 nan 0.000 0.457 294 G N -2.892 105.582 108.800 -0.544 0.000 2.352 294 G HA2 0.335 4.294 3.960 -0.001 0.000 0.283 294 G HA3 0.335 4.294 3.960 -0.001 0.000 0.283 294 G C -1.786 172.676 174.900 -0.731 0.000 1.308 294 G CA -0.600 44.065 45.100 -0.725 0.000 0.892 294 G HN 0.343 nan 8.290 nan 0.000 0.504 295 W N -0.168 120.971 121.300 -0.269 0.000 2.998 295 W HA 0.564 5.223 4.660 -0.001 0.000 0.335 295 W C -0.671 175.733 176.519 -0.191 0.000 1.110 295 W CA -0.836 56.382 57.345 -0.213 0.000 1.230 295 W CB 1.962 31.180 29.460 -0.402 0.000 1.405 295 W HN 0.401 nan 8.180 nan 0.000 0.493 296 I N 3.672 124.280 120.570 0.064 0.000 2.312 296 I HA 0.121 4.291 4.170 -0.001 0.000 0.291 296 I C 0.585 176.358 176.117 -0.574 0.000 1.031 296 I CA -0.471 60.758 61.300 -0.118 0.000 1.293 296 I CB 0.519 38.454 38.000 -0.109 0.000 1.403 296 I HN 0.177 nan 8.210 nan 0.000 0.484 297 H N 6.352 125.206 119.070 -0.360 0.000 2.525 297 H HA 0.229 4.784 4.556 -0.001 0.000 0.339 297 H C -0.781 174.175 175.328 -0.620 0.000 1.109 297 H CA -0.103 55.703 56.048 -0.404 0.000 1.352 297 H CB 1.176 30.833 29.762 -0.175 0.000 1.461 297 H HN 0.380 nan 8.280 nan 0.000 0.533 298 F N 2.007 122.047 119.950 0.150 0.000 2.387 298 F HA 0.055 4.582 4.527 -0.001 0.000 0.332 298 F C 1.582 177.432 175.800 0.083 0.000 1.174 298 F CA -0.608 57.452 58.000 0.099 0.000 1.257 298 F CB 0.102 39.142 39.000 0.066 0.000 1.569 298 F HN 0.352 nan 8.300 nan 0.000 0.554 299 V N -1.073 118.932 119.914 0.152 0.000 3.078 299 V HA -0.157 3.963 4.120 -0.001 0.000 0.265 299 V C 1.927 178.076 176.094 0.092 0.000 1.122 299 V CA 1.749 64.106 62.300 0.094 0.000 1.141 299 V CB -0.455 31.388 31.823 0.033 0.000 0.735 299 V HN 0.645 nan 8.190 nan 0.000 0.498 300 E N 0.690 120.963 120.200 0.122 0.000 2.347 300 E HA -0.078 4.272 4.350 -0.001 0.000 0.196 300 E C -0.255 176.395 176.600 0.083 0.000 1.008 300 E CA 0.672 57.129 56.400 0.094 0.000 0.852 300 E CB -0.328 29.433 29.700 0.102 0.000 0.783 300 E HN 0.655 nan 8.360 nan 0.000 0.505 301 D N 1.583 122.049 120.400 0.110 0.000 2.192 301 D HA 0.226 4.865 4.640 -0.001 0.000 0.246 301 D C 0.071 176.414 176.300 0.072 0.000 1.042 301 D CA -0.644 53.406 54.000 0.083 0.000 0.847 301 D CB 2.322 43.179 40.800 0.095 0.000 1.186 301 D HN 0.019 nan 8.370 nan 0.000 0.461 302 V N -0.342 119.600 119.914 0.047 0.000 3.003 302 V HA 0.265 4.384 4.120 -0.001 0.000 0.305 302 V C 0.709 176.828 176.094 0.042 0.000 1.078 302 V CA -0.398 61.925 62.300 0.038 0.000 1.083 302 V CB 0.910 32.747 31.823 0.023 0.000 1.039 302 V HN 0.607 nan 8.190 nan 0.000 0.481 303 D N -0.600 119.823 120.400 0.038 0.000 2.845 303 D HA -0.191 4.449 4.640 -0.001 0.000 0.167 303 D C 0.783 177.115 176.300 0.052 0.000 1.672 303 D CA 2.275 56.296 54.000 0.035 0.000 1.924 303 D CB -1.610 39.204 40.800 0.023 0.000 1.372 303 D HN 0.922 nan 8.370 nan 0.000 0.423 304 T N 1.641 116.238 114.554 0.072 0.000 2.867 304 T HA 0.406 4.756 4.350 -0.001 0.000 0.297 304 T C 0.619 175.409 174.700 0.149 0.000 0.989 304 T CA 0.527 62.687 62.100 0.100 0.000 1.159 304 T CB 1.082 70.016 68.868 0.110 0.000 0.928 304 T HN 0.397 nan 8.240 nan 0.000 0.538 305 A N 6.271 129.168 122.820 0.129 0.000 2.407 305 A HA 0.528 4.847 4.320 -0.001 0.000 0.248 305 A C -1.793 175.911 177.584 0.199 0.000 1.082 305 A CA -1.341 50.768 52.037 0.120 0.000 0.785 305 A CB -0.225 18.828 19.000 0.087 0.000 1.020 305 A HN 0.568 nan 8.150 nan 0.000 0.489 306 P HA 0.283 nan 4.420 nan 0.000 0.274 306 P C -0.800 176.593 177.300 0.155 0.000 1.237 306 P CA -0.459 62.630 63.100 -0.018 0.000 0.793 306 P CB 0.543 31.974 31.700 -0.449 0.000 0.977 307 L N 1.476 122.801 121.223 0.170 0.000 2.260 307 L HA 0.254 4.593 4.340 -0.001 0.000 0.289 307 L C 0.430 177.391 176.870 0.152 0.000 1.057 307 L CA -0.259 54.711 54.840 0.218 0.000 0.811 307 L CB -0.303 41.934 42.059 0.297 0.000 1.184 307 L HN 0.368 nan 8.230 nan 0.000 0.429 308 E N 5.183 125.457 120.200 0.124 0.000 2.316 308 E HA 0.319 4.668 4.350 -0.001 0.000 0.275 308 E C -1.311 175.213 176.600 -0.128 0.000 1.029 308 E CA -0.355 55.987 56.400 -0.097 0.000 0.871 308 E CB 0.637 30.314 29.700 -0.038 0.000 1.022 308 E HN 0.640 nan 8.360 nan 0.000 0.418 309 L N 5.151 126.238 121.223 -0.227 0.000 2.334 309 L HA 0.518 4.858 4.340 -0.001 0.000 0.273 309 L C -0.466 176.248 176.870 -0.260 0.000 1.013 309 L CA -1.012 53.734 54.840 -0.157 0.000 0.816 309 L CB 1.317 43.331 42.059 -0.076 0.000 1.278 309 L HN 0.473 nan 8.230 nan 0.000 0.431 310 L N 1.529 122.634 121.223 -0.197 0.000 2.365 310 L HA 0.475 4.814 4.340 -0.001 0.000 0.273 310 L C -0.930 175.847 176.870 -0.154 0.000 1.000 310 L CA -0.887 53.842 54.840 -0.184 0.000 0.819 310 L CB 1.762 43.780 42.059 -0.069 0.000 1.284 310 L HN 0.345 nan 8.230 nan 0.000 0.418 311 Y N 1.561 121.846 120.300 -0.025 0.000 2.497 311 Y HA 0.099 4.648 4.550 -0.001 0.000 0.334 311 Y C 1.184 177.070 175.900 -0.023 0.000 1.199 311 Y CA 0.045 58.130 58.100 -0.024 0.000 1.425 311 Y CB 0.461 38.899 38.460 -0.037 0.000 1.291 311 Y HN 0.443 nan 8.280 nan 0.000 0.562 312 R N 1.597 122.189 120.500 0.153 0.000 2.476 312 R HA 0.299 4.639 4.340 -0.001 0.000 0.276 312 R C -0.260 176.068 176.300 0.047 0.000 0.941 312 R CA -0.095 56.050 56.100 0.076 0.000 1.088 312 R CB 0.615 30.948 30.300 0.055 0.000 1.216 312 R HN 0.581 nan 8.270 nan 0.000 0.533 313 R N 0.551 121.074 120.500 0.039 0.000 2.626 313 R HA 0.196 4.535 4.340 -0.001 0.000 0.274 313 R C -1.523 174.737 176.300 -0.067 0.000 1.031 313 R CA -0.934 55.156 56.100 -0.017 0.000 0.898 313 R CB 1.947 32.227 30.300 -0.032 0.000 1.222 313 R HN -0.073 nan 8.270 nan 0.000 0.455 314 D N 0.509 120.862 120.400 -0.078 0.000 2.399 314 D HA 0.508 5.147 4.640 -0.001 0.000 0.241 314 D C 0.784 177.004 176.300 -0.133 0.000 1.133 314 D CA 0.915 54.847 54.000 -0.113 0.000 0.890 314 D CB 1.371 42.122 40.800 -0.080 0.000 1.201 314 D HN 0.724 nan 8.370 nan 0.000 0.432 315 G N -0.204 108.495 108.800 -0.169 0.000 2.373 315 G HA2 0.198 4.158 3.960 -0.001 0.000 0.250 315 G HA3 0.198 4.158 3.960 -0.001 0.000 0.250 315 G C -1.499 173.284 174.900 -0.196 0.000 1.304 315 G CA -0.851 44.154 45.100 -0.159 0.000 0.948 315 G HN 0.405 nan 8.290 nan 0.000 0.474 316 I N 0.579 121.040 120.570 -0.182 0.000 2.509 316 I HA 0.450 4.619 4.170 -0.001 0.000 0.293 316 I C 0.215 176.245 176.117 -0.145 0.000 1.020 316 I CA -1.205 59.988 61.300 -0.179 0.000 1.088 316 I CB 2.237 40.123 38.000 -0.190 0.000 1.267 316 I HN 0.300 nan 8.210 nan 0.000 0.430 317 V N 5.146 124.996 119.914 -0.106 0.000 2.450 317 V HA -0.085 4.034 4.120 -0.001 0.000 0.281 317 V C 0.244 176.389 176.094 0.085 0.000 1.019 317 V CA 0.251 62.549 62.300 -0.004 0.000 1.062 317 V CB 0.348 32.202 31.823 0.052 0.000 0.979 317 V HN 0.871 nan 8.190 nan 0.000 0.477 318 W N 6.215 127.449 121.300 -0.109 0.000 2.633 318 W HA 0.310 4.969 4.660 -0.001 0.000 0.295 318 W C 0.444 177.069 176.519 0.177 0.000 1.133 318 W CA 0.256 57.560 57.345 -0.068 0.000 1.490 318 W CB 0.106 29.445 29.460 -0.201 0.000 1.127 318 W HN 0.334 nan 8.180 nan 0.000 0.538 319 F N 0.965 120.728 119.950 -0.312 0.000 2.436 319 F HA 0.634 5.161 4.527 -0.001 0.000 0.340 319 F C 0.867 176.534 175.800 -0.222 0.000 1.113 319 F CA -1.804 55.912 58.000 -0.473 0.000 1.022 319 F CB 0.877 39.384 39.000 -0.822 0.000 1.128 319 F HN -0.090 nan 8.300 nan 0.000 0.466 320 G N 0.960 109.793 108.800 0.055 0.000 2.473 320 G HA2 0.602 4.561 3.960 -0.001 0.000 0.321 320 G HA3 0.602 4.561 3.960 -0.001 0.000 0.321 320 G C -0.923 174.207 174.900 0.384 0.000 1.200 320 G CA -0.896 44.334 45.100 0.215 0.000 0.963 320 G HN 0.854 nan 8.290 nan 0.000 0.483 321 A N -0.221 122.891 122.820 0.486 0.000 2.587 321 A HA 0.460 4.779 4.320 -0.001 0.000 0.235 321 A C 1.389 179.327 177.584 0.590 0.000 1.044 321 A CA 1.062 53.424 52.037 0.542 0.000 0.754 321 A CB 0.081 19.444 19.000 0.605 0.000 0.968 321 A HN 1.354 nan 8.150 nan 0.000 0.509 322 G N 2.245 111.278 108.800 0.388 0.000 2.548 322 G HA2 0.415 4.375 3.960 -0.001 0.000 0.221 322 G HA3 0.415 4.375 3.960 -0.001 0.000 0.221 322 G C -1.864 173.152 174.900 0.194 0.000 1.796 322 G CA -0.125 45.178 45.100 0.339 0.000 0.889 322 G HN 0.662 nan 8.290 nan 0.000 0.599 323 P HA 0.191 nan 4.420 nan 0.000 0.268 323 P C 0.898 178.258 177.300 0.099 0.000 1.205 323 P CA 0.398 63.534 63.100 0.059 0.000 0.771 323 P CB 1.070 32.788 31.700 0.031 0.000 0.858 324 G N 2.687 111.525 108.800 0.064 0.000 2.421 324 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.216 324 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.216 324 G C 0.655 175.624 174.900 0.115 0.000 1.171 324 G CA 0.148 45.301 45.100 0.089 0.000 0.775 324 G HN 0.517 nan 8.290 nan 0.000 0.543 325 R N 0.665 121.210 120.500 0.074 0.000 2.210 325 R HA 0.400 4.739 4.340 -0.001 0.000 0.338 325 R C -0.323 176.022 176.300 0.074 0.000 1.062 325 R CA -0.383 55.761 56.100 0.073 0.000 0.902 325 R CB 0.802 31.130 30.300 0.047 0.000 1.050 325 R HN 0.127 nan 8.270 nan 0.000 0.461 326 V N 1.107 121.077 119.914 0.093 0.000 2.713 326 V HA 0.585 4.705 4.120 -0.001 0.000 0.307 326 V C -0.136 175.993 176.094 0.059 0.000 1.052 326 V CA -0.632 61.710 62.300 0.070 0.000 0.967 326 V CB 1.916 33.780 31.823 0.067 0.000 1.019 326 V HN 0.621 nan 8.190 nan 0.000 0.459 327 T N 3.190 117.769 114.554 0.042 0.000 2.867 327 T HA 0.426 4.776 4.350 -0.001 0.000 0.282 327 T C 0.150 174.876 174.700 0.042 0.000 1.000 327 T CA -0.440 61.686 62.100 0.043 0.000 1.042 327 T CB 0.931 69.817 68.868 0.030 0.000 0.973 327 T HN 0.967 nan 8.240 nan 0.000 0.465 328 R N 1.470 122.001 120.500 0.053 0.000 2.481 328 R HA 0.168 4.507 4.340 -0.001 0.000 0.291 328 R C 1.270 177.589 176.300 0.032 0.000 0.934 328 R CA 1.673 57.801 56.100 0.047 0.000 1.116 328 R CB -0.589 29.742 30.300 0.052 0.000 0.895 328 R HN 1.034 nan 8.270 nan 0.000 0.410 329 G N 2.937 111.752 108.800 0.025 0.000 2.213 329 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.236 329 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.236 329 G C -0.381 174.537 174.900 0.029 0.000 0.991 329 G CA 0.143 45.255 45.100 0.020 0.000 0.629 329 G HN 0.682 nan 8.290 nan 0.000 0.517 330 D N 1.284 121.705 120.400 0.036 0.000 2.372 330 D HA 0.566 5.206 4.640 -0.001 0.000 0.243 330 D C 0.830 177.178 176.300 0.081 0.000 1.121 330 D CA 0.838 54.879 54.000 0.068 0.000 0.898 330 D CB 1.251 42.082 40.800 0.051 0.000 1.202 330 D HN 0.711 nan 8.370 nan 0.000 0.428 331 A N 1.107 124.037 122.820 0.185 0.000 2.363 331 A HA 0.353 4.673 4.320 -0.001 0.000 0.270 331 A C 1.061 178.768 177.584 0.204 0.000 1.121 331 A CA -0.509 51.641 52.037 0.189 0.000 0.800 331 A CB 0.448 19.606 19.000 0.263 0.000 1.052 331 A HN 0.458 nan 8.150 nan 0.000 0.493 332 V N -1.100 118.812 119.914 -0.004 0.000 3.605 332 V HA 0.659 4.778 4.120 -0.001 0.000 0.284 332 V C 0.487 176.591 176.094 0.017 0.000 1.386 332 V CA 0.657 62.890 62.300 -0.111 0.000 1.053 332 V CB -0.869 30.425 31.823 -0.882 0.000 0.857 332 V HN 1.727 nan 8.190 nan 0.000 0.436 333 A N -0.252 122.581 122.820 0.022 0.000 2.594 333 A HA 0.785 5.104 4.320 -0.001 0.000 0.296 333 A C -1.316 176.264 177.584 -0.007 0.000 1.061 333 A CA -0.339 51.747 52.037 0.080 0.000 0.689 333 A CB 2.029 21.169 19.000 0.233 0.000 1.280 333 A HN 0.605 nan 8.150 nan 0.000 0.406 334 V N 1.900 121.772 119.914 -0.071 0.000 2.482 334 V HA 0.461 4.580 4.120 -0.001 0.000 0.295 334 V C -0.391 175.638 176.094 -0.108 0.000 1.026 334 V CA -0.643 61.515 62.300 -0.237 0.000 0.856 334 V CB 1.437 33.007 31.823 -0.423 0.000 1.001 334 V HN 0.734 nan 8.190 nan 0.000 0.424 335 V N 6.492 126.322 119.914 -0.140 0.000 2.432 335 V HA 0.454 4.574 4.120 -0.001 0.000 0.275 335 V C 0.374 176.375 176.094 -0.154 0.000 1.043 335 V CA -0.363 61.868 62.300 -0.115 0.000 0.925 335 V CB 1.418 33.170 31.823 -0.117 0.000 0.985 335 V HN 0.950 nan 8.190 nan 0.000 0.466 336 M N 4.107 123.614 119.600 -0.155 0.000 2.367 336 M HA 0.774 5.254 4.480 -0.001 0.000 0.339 336 M C -0.348 175.847 176.300 -0.174 0.000 1.177 336 M CA -0.367 54.799 55.300 -0.223 0.000 1.068 336 M CB 1.474 33.858 32.600 -0.360 0.000 1.602 336 M HN 0.768 nan 8.290 nan 0.000 0.457 337 E N 0.331 120.443 120.200 -0.146 0.000 2.359 337 E HA 0.401 4.750 4.350 -0.001 0.000 0.266 337 E C -1.493 175.074 176.600 -0.054 0.000 0.920 337 E CA -1.025 55.317 56.400 -0.096 0.000 0.788 337 E CB 1.233 30.882 29.700 -0.085 0.000 1.279 337 E HN 0.591 nan 8.360 nan 0.000 0.438 338 D N 1.128 121.513 120.400 -0.025 0.000 2.533 338 D HA -0.075 4.565 4.640 -0.001 0.000 0.236 338 D C -0.676 175.652 176.300 0.047 0.000 1.137 338 D CA 0.593 54.608 54.000 0.023 0.000 0.867 338 D CB 0.096 40.902 40.800 0.010 0.000 1.170 338 D HN 0.316 nan 8.370 nan 0.000 0.474 339 Y N 2.905 123.189 120.300 -0.026 0.000 2.497 339 Y HA 0.093 4.643 4.550 -0.001 0.000 0.334 339 Y C 0.182 176.066 175.900 -0.026 0.000 1.199 339 Y CA 0.094 58.177 58.100 -0.029 0.000 1.425 339 Y CB 0.493 38.960 38.460 0.011 0.000 1.291 339 Y HN 0.246 nan 8.280 nan 0.000 0.562 340 N N 4.552 122.772 118.700 -0.800 0.000 2.371 340 N HA 0.143 4.883 4.740 -0.001 0.000 0.291 340 N C -1.597 173.350 175.510 -0.938 0.000 1.053 340 N CA -0.494 52.157 53.050 -0.665 0.000 0.870 340 N CB 1.443 39.728 38.487 -0.338 0.000 1.503 340 N HN 0.886 nan 8.380 nan 0.000 0.485 341 D N 0.000 120.014 120.400 -0.643 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 341 D CA 0.000 53.820 54.000 -0.301 0.000 0.868 341 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683