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_C 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 VXXXXXXXST FTSCVERRGI DATA SEQUENCE VSLGTELGGW GRVNIEGVRI GKRGILNVLK HMGVIEGTPE TAQRGGAAGT DATA SEQUENCE RHMMVREADA YVMAPRTGLF EPTHYVGEEV RTGETAGWIH FVEDVDTAPL DATA SEQUENCE ELLYRRDGIV WFGAGPGRVT RGDAVAVVME DY 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 0.000 174.685 174.600 0.141 0.000 1.055 8 S CA 0.000 58.348 58.200 0.246 0.000 1.107 8 S CB 0.000 63.454 63.200 0.424 0.000 0.593 9 R N 1.870 122.418 120.500 0.079 0.000 2.280 9 R HA 0.192 4.532 4.340 -0.000 0.000 0.207 9 R C 0.284 176.599 176.300 0.025 0.000 1.043 9 R CA 0.759 56.886 56.100 0.044 0.000 1.006 9 R CB -0.265 30.045 30.300 0.017 0.000 0.885 9 R HN 0.536 nan 8.270 nan 0.000 0.467 10 I N 1.796 122.367 120.570 0.002 0.000 2.379 10 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 10 I C 0.302 176.391 176.117 -0.046 0.000 1.063 10 I CA -0.461 60.755 61.300 -0.141 0.000 1.351 10 I CB 1.110 38.812 38.000 -0.496 0.000 1.410 10 I HN 0.041 nan 8.210 nan 0.000 0.505 11 A N 6.251 129.059 122.820 -0.021 0.000 2.304 11 A HA 0.609 4.929 4.320 -0.000 0.000 0.301 11 A C -0.671 176.958 177.584 0.075 0.000 1.132 11 A CA -0.360 51.713 52.037 0.060 0.000 0.819 11 A CB 1.214 20.248 19.000 0.058 0.000 1.094 11 A HN 0.829 nan 8.150 nan 0.000 0.492 12 C N 1.439 120.833 119.300 0.157 0.000 2.752 12 C HA 0.551 5.010 4.460 -0.000 0.000 0.360 12 C C -0.419 174.657 174.990 0.144 0.000 1.081 12 C CA -0.666 58.462 59.018 0.184 0.000 1.272 12 C CB 0.877 28.832 27.740 0.357 0.000 1.754 12 C HN 0.900 nan 8.230 nan 0.000 0.483 13 D N 3.126 123.571 120.400 0.076 0.000 2.369 13 D HA 0.214 4.853 4.640 -0.000 0.000 0.211 13 D C 0.703 176.982 176.300 -0.035 0.000 1.077 13 D CA 0.371 54.392 54.000 0.036 0.000 0.842 13 D CB 0.248 41.064 40.800 0.027 0.000 0.947 13 D HN 0.616 nan 8.370 nan 0.000 0.509 14 I N 1.653 122.154 120.570 -0.114 0.000 2.683 14 I HA -0.086 4.084 4.170 -0.000 0.000 0.286 14 I C 0.605 176.486 176.117 -0.393 0.000 1.175 14 I CA 0.208 61.289 61.300 -0.364 0.000 1.429 14 I CB 0.456 38.033 38.000 -0.706 0.000 1.371 14 I HN -0.259 nan 8.210 nan 0.000 0.569 15 D N 6.759 126.984 120.400 -0.292 0.000 2.428 15 D HA 0.150 4.790 4.640 -0.000 0.000 0.221 15 D C 0.389 176.600 176.300 -0.149 0.000 1.123 15 D CA -0.229 53.690 54.000 -0.136 0.000 0.869 15 D CB 0.403 41.170 40.800 -0.054 0.000 1.032 15 D HN 0.257 nan 8.370 nan 0.000 0.506 16 F N 1.159 121.120 119.950 0.017 0.000 2.802 16 F HA 0.071 4.598 4.527 -0.000 0.000 0.300 16 F C 1.612 177.416 175.800 0.007 0.000 1.168 16 F CA 0.193 58.200 58.000 0.012 0.000 1.433 16 F CB 0.370 39.376 39.000 0.009 0.000 1.115 16 F HN 0.292 nan 8.300 nan 0.000 0.582 17 D N -0.381 120.104 120.400 0.141 0.000 2.398 17 D HA 0.044 4.684 4.640 -0.000 0.000 0.210 17 D C 0.809 177.138 176.300 0.047 0.000 1.094 17 D CA 0.069 54.122 54.000 0.088 0.000 0.839 17 D CB 0.154 40.998 40.800 0.073 0.000 0.963 17 D HN 0.188 nan 8.370 nan 0.000 0.506 18 R N 1.446 121.962 120.500 0.026 0.000 2.308 18 R HA 0.129 4.469 4.340 -0.000 0.000 0.305 18 R C -0.468 175.834 176.300 0.003 0.000 1.053 18 R CA -0.440 55.663 56.100 0.005 0.000 0.957 18 R CB 0.754 31.044 30.300 -0.017 0.000 1.022 18 R HN -0.324 nan 8.270 nan 0.000 0.461 19 D N 2.361 122.763 120.400 0.005 0.000 2.372 19 D HA 0.386 5.025 4.640 -0.000 0.000 0.243 19 D C 0.702 176.999 176.300 -0.004 0.000 1.121 19 D CA 1.602 55.605 54.000 0.004 0.000 0.898 19 D CB 1.467 42.270 40.800 0.005 0.000 1.202 19 D HN 0.805 nan 8.370 nan 0.000 0.428 20 G N 1.293 110.091 108.800 -0.003 0.000 2.418 20 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.206 20 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.206 20 G C -0.757 174.135 174.900 -0.013 0.000 1.202 20 G CA -0.517 44.578 45.100 -0.008 0.000 1.061 20 G HN 0.661 nan 8.290 nan 0.000 0.563 21 R N 0.449 120.936 120.500 -0.022 0.000 2.561 21 R HA 0.657 4.997 4.340 -0.000 0.000 0.297 21 R C -0.975 175.295 176.300 -0.050 0.000 0.969 21 R CA -0.507 55.575 56.100 -0.030 0.000 0.879 21 R CB 1.269 31.556 30.300 -0.022 0.000 1.178 21 R HN 0.617 nan 8.270 nan 0.000 0.445 22 Q N 2.290 122.046 119.800 -0.073 0.000 2.310 22 Q HA 0.556 4.895 4.340 -0.000 0.000 0.270 22 Q C -1.472 174.460 176.000 -0.114 0.000 1.025 22 Q CA -0.783 54.957 55.803 -0.106 0.000 0.772 22 Q CB 2.523 31.164 28.738 -0.162 0.000 1.253 22 Q HN 0.673 nan 8.270 nan 0.000 0.450 23 A N 1.804 124.554 122.820 -0.117 0.000 2.319 23 A HA 0.945 5.265 4.320 -0.000 0.000 0.310 23 A C -0.244 177.200 177.584 -0.233 0.000 1.152 23 A CA -0.041 51.902 52.037 -0.158 0.000 0.783 23 A CB 1.155 20.081 19.000 -0.125 0.000 1.184 23 A HN 0.810 nan 8.150 nan 0.000 0.474 24 G N 0.484 109.072 108.800 -0.353 0.000 2.588 24 G HA2 0.581 4.541 3.960 -0.000 0.000 0.281 24 G HA3 0.581 4.541 3.960 -0.000 0.000 0.281 24 G C -1.781 172.697 174.900 -0.703 0.000 1.223 24 G CA -0.401 44.414 45.100 -0.476 0.000 0.871 24 G HN 0.595 nan 8.290 nan 0.000 0.492 25 Y N -0.252 120.062 120.300 0.023 0.000 2.524 25 Y HA 0.701 5.251 4.550 -0.000 0.000 0.347 25 Y C 0.441 176.362 175.900 0.035 0.000 1.005 25 Y CA -0.635 57.485 58.100 0.034 0.000 1.025 25 Y CB 2.344 40.817 38.460 0.021 0.000 1.275 25 Y HN 0.744 nan 8.280 nan 0.000 0.460 26 A N 2.612 125.542 122.820 0.184 0.000 2.328 26 A HA 0.632 4.951 4.320 -0.000 0.000 0.284 26 A C -0.302 177.281 177.584 -0.002 0.000 1.160 26 A CA -0.802 51.253 52.037 0.030 0.000 0.818 26 A CB 0.195 19.083 19.000 -0.188 0.000 1.087 26 A HN 0.823 nan 8.150 nan 0.000 0.504 27 R N 2.081 122.565 120.500 -0.025 0.000 2.215 27 R HA 0.464 4.804 4.340 -0.000 0.000 0.337 27 R C -0.302 175.971 176.300 -0.046 0.000 1.010 27 R CA -0.092 56.003 56.100 -0.009 0.000 0.871 27 R CB 1.374 31.687 30.300 0.022 0.000 1.134 27 R HN 0.716 nan 8.270 nan 0.000 0.477 28 A N 5.599 128.409 122.820 -0.017 0.000 2.252 28 A HA 0.418 4.738 4.320 -0.000 0.000 0.309 28 A C -2.191 175.471 177.584 0.129 0.000 1.285 28 A CA -1.926 50.117 52.037 0.010 0.000 0.900 28 A CB 0.266 19.297 19.000 0.052 0.000 1.157 28 A HN 0.376 nan 8.150 nan 0.000 0.536 29 P HA 0.219 nan 4.420 nan 0.000 0.265 29 P C -0.742 176.656 177.300 0.163 0.000 1.193 29 P CA 0.232 63.393 63.100 0.101 0.000 0.765 29 P CB 0.622 32.362 31.700 0.067 0.000 0.823 30 L N 2.053 123.322 121.223 0.077 0.000 2.504 30 L HA 0.319 4.659 4.340 -0.000 0.000 0.265 30 L C -0.295 176.540 176.870 -0.057 0.000 0.975 30 L CA -0.369 54.478 54.840 0.011 0.000 0.864 30 L CB 1.527 43.519 42.059 -0.112 0.000 1.212 30 L HN 0.176 nan 8.230 nan 0.000 0.416 31 S N 4.559 120.210 115.700 -0.081 0.000 2.430 31 S HA 0.495 4.965 4.470 -0.000 0.000 0.282 31 S C 0.018 174.541 174.600 -0.127 0.000 1.186 31 S CA -0.255 57.856 58.200 -0.148 0.000 1.060 31 S CB 0.039 63.132 63.200 -0.179 0.000 0.966 31 S HN 0.659 nan 8.310 nan 0.000 0.501 32 R N 3.203 123.631 120.500 -0.121 0.000 2.828 32 R HA 0.438 4.778 4.340 -0.000 0.000 0.264 32 R C 1.215 177.460 176.300 -0.092 0.000 1.022 32 R CA -1.013 55.030 56.100 -0.095 0.000 1.021 32 R CB 0.411 30.666 30.300 -0.075 0.000 1.163 32 R HN 0.486 nan 8.270 nan 0.000 0.494 33 N N 1.361 120.020 118.700 -0.069 0.000 2.094 33 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 33 N C 0.652 176.140 175.510 -0.037 0.000 1.023 33 N CA 1.612 54.629 53.050 -0.056 0.000 0.857 33 N CB -0.157 38.306 38.487 -0.041 0.000 1.013 33 N HN 0.543 nan 8.380 nan 0.000 0.426 34 N N -1.363 117.324 118.700 -0.023 0.000 2.238 34 N HA 0.071 4.811 4.740 -0.000 0.000 0.222 34 N C -0.703 174.822 175.510 0.025 0.000 1.133 34 N CA -0.124 52.929 53.050 0.005 0.000 0.854 34 N CB 0.482 38.972 38.487 0.006 0.000 1.041 34 N HN -0.182 nan 8.380 nan 0.000 0.510 35 S N -0.845 114.856 115.700 0.002 0.000 2.488 35 S HA 0.443 4.913 4.470 -0.000 0.000 0.151 35 S C 0.924 175.500 174.600 -0.039 0.000 1.401 35 S CA -0.367 57.856 58.200 0.038 0.000 1.221 35 S CB -0.438 62.776 63.200 0.022 0.000 1.407 35 S HN 0.359 nan 8.310 nan 0.000 0.406 36 G N 1.957 110.678 108.800 -0.130 0.000 2.442 36 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.219 36 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.219 36 G C 0.649 175.138 174.900 -0.685 0.000 1.141 36 G CA 0.552 45.267 45.100 -0.642 0.000 0.763 36 G HN 0.721 nan 8.290 nan 0.000 0.554 37 W N 1.697 122.994 121.300 -0.004 0.000 2.616 37 W HA 0.479 5.139 4.660 -0.000 0.000 0.419 37 W C 0.786 177.302 176.519 -0.005 0.000 0.835 37 W CA -1.340 56.005 57.345 -0.001 0.000 2.483 37 W CB -0.115 29.345 29.460 -0.000 0.000 1.289 37 W HN 0.145 nan 8.180 nan 0.000 0.755 38 G N 1.446 110.310 108.800 0.107 0.000 2.606 38 G HA2 0.405 4.365 3.960 -0.000 0.000 0.252 38 G HA3 0.405 4.365 3.960 -0.000 0.000 0.252 38 G C -0.043 174.885 174.900 0.047 0.000 1.206 38 G CA 0.294 45.430 45.100 0.061 0.000 0.861 38 G HN -0.013 nan 8.290 nan 0.000 0.561 39 T N -2.562 112.009 114.554 0.028 0.000 2.909 39 T HA 0.574 4.923 4.350 -0.000 0.000 0.299 39 T C -0.844 173.857 174.700 0.003 0.000 1.073 39 T CA -0.815 61.304 62.100 0.031 0.000 0.999 39 T CB 1.774 70.660 68.868 0.031 0.000 1.098 39 T HN 1.037 nan 8.240 nan 0.000 0.477 40 V N 1.657 121.591 119.914 0.033 0.000 2.513 40 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 40 V C -0.564 175.543 176.094 0.021 0.000 1.035 40 V CA -0.661 61.646 62.300 0.011 0.000 0.889 40 V CB 1.384 33.204 31.823 -0.004 0.000 0.988 40 V HN 1.022 nan 8.190 nan 0.000 0.440 41 E N 7.043 127.219 120.200 -0.041 0.000 2.167 41 E HA 0.410 4.760 4.350 -0.000 0.000 0.284 41 E C -0.951 175.703 176.600 0.090 0.000 1.016 41 E CA -0.580 55.787 56.400 -0.056 0.000 0.817 41 E CB 1.500 30.952 29.700 -0.412 0.000 1.080 41 E HN 0.497 nan 8.360 nan 0.000 0.397 42 I N 5.070 125.754 120.570 0.190 0.000 2.328 42 I HA 0.226 4.395 4.170 -0.000 0.000 0.287 42 I C -2.295 174.001 176.117 0.299 0.000 1.012 42 I CA -3.433 57.990 61.300 0.204 0.000 1.195 42 I CB 0.547 38.613 38.000 0.110 0.000 1.350 42 I HN 0.176 nan 8.210 nan 0.000 0.464 43 P HA 0.244 nan 4.420 nan 0.000 0.263 43 P C -0.455 176.876 177.300 0.051 0.000 1.195 43 P CA 0.324 63.491 63.100 0.112 0.000 0.762 43 P CB 0.684 32.453 31.700 0.117 0.000 0.799 44 I N 2.702 123.250 120.570 -0.036 0.000 2.478 44 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 44 I C -0.117 175.977 176.117 -0.039 0.000 1.042 44 I CA -0.387 60.938 61.300 0.041 0.000 1.067 44 I CB 2.304 40.400 38.000 0.159 0.000 1.233 44 I HN 0.108 nan 8.210 nan 0.000 0.431 45 T N 5.371 119.928 114.554 0.005 0.000 2.807 45 T HA 0.459 4.809 4.350 -0.000 0.000 0.279 45 T C -0.692 174.034 174.700 0.043 0.000 0.993 45 T CA -0.513 61.580 62.100 -0.012 0.000 0.970 45 T CB 2.379 71.236 68.868 -0.018 0.000 0.950 45 T HN 0.295 nan 8.240 nan 0.000 0.441 46 V N 4.492 124.414 119.914 0.014 0.000 2.540 46 V HA 0.737 4.857 4.120 -0.000 0.000 0.302 46 V C -1.058 175.048 176.094 0.021 0.000 1.035 46 V CA -0.470 61.866 62.300 0.059 0.000 0.873 46 V CB 1.644 33.512 31.823 0.074 0.000 0.992 46 V HN 0.719 nan 8.190 nan 0.000 0.428 47 V N 6.990 126.928 119.914 0.039 0.000 2.487 47 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 47 V C -0.290 175.824 176.094 0.034 0.000 1.028 47 V CA -0.693 61.621 62.300 0.023 0.000 0.860 47 V CB 1.810 33.644 31.823 0.018 0.000 0.991 47 V HN 0.918 nan 8.190 nan 0.000 0.427 48 K N 3.966 124.381 120.400 0.025 0.000 2.468 48 K HA 0.710 5.030 4.320 -0.000 0.000 0.252 48 K C -1.309 175.302 176.600 0.018 0.000 0.932 48 K CA -0.589 55.716 56.287 0.029 0.000 0.794 48 K CB 1.895 34.418 32.500 0.039 0.000 1.241 48 K HN 0.750 nan 8.250 nan 0.000 0.428 49 N N 1.886 120.596 118.700 0.017 0.000 3.049 49 N HA 0.378 5.118 4.740 -0.000 0.000 0.244 49 N C -0.328 175.188 175.510 0.010 0.000 1.203 49 N CA 0.749 53.806 53.050 0.011 0.000 0.945 49 N CB 1.593 40.085 38.487 0.008 0.000 1.616 49 N HN 0.790 nan 8.380 nan 0.000 0.505 50 G N 1.076 109.880 108.800 0.007 0.000 2.634 50 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.309 50 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.309 50 G C -0.501 174.402 174.900 0.006 0.000 1.265 50 G CA 0.455 45.558 45.100 0.005 0.000 0.998 50 G HN 0.974 nan 8.290 nan 0.000 0.551 51 S N -0.168 115.534 115.700 0.003 0.000 2.536 51 S HA 0.815 5.285 4.470 -0.000 0.000 0.287 51 S C 0.276 174.876 174.600 0.000 0.000 1.101 51 S CA 0.912 59.114 58.200 0.002 0.000 0.950 51 S CB 1.359 64.559 63.200 -0.000 0.000 1.056 51 S HN 2.492 nan 8.310 nan 0.000 0.481 52 G N 3.281 112.081 108.800 0.000 0.000 2.359 52 G HA2 0.315 4.275 3.960 -0.000 0.000 0.293 52 G HA3 0.315 4.275 3.960 -0.000 0.000 0.293 52 G C -3.451 171.449 174.900 -0.001 0.000 1.300 52 G CA -0.744 44.354 45.100 -0.003 0.000 0.888 52 G HN 0.574 nan 8.290 nan 0.000 0.541 53 P HA 0.499 nan 4.420 nan 0.000 0.277 53 P C -0.462 176.844 177.300 0.010 0.000 1.271 53 P CA -0.038 63.062 63.100 -0.001 0.000 0.795 53 P CB 0.897 32.593 31.700 -0.007 0.000 1.101 54 T N 0.297 114.856 114.554 0.010 0.000 2.749 54 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 54 T C -0.234 174.479 174.700 0.023 0.000 0.970 54 T CA -0.339 61.772 62.100 0.017 0.000 0.980 54 T CB 0.445 69.316 68.868 0.006 0.000 0.924 54 T HN 0.060 nan 8.240 nan 0.000 0.456 55 V N 5.141 125.077 119.914 0.037 0.000 2.370 55 V HA 0.460 4.580 4.120 -0.000 0.000 0.283 55 V C -0.336 175.792 176.094 0.056 0.000 1.023 55 V CA -0.874 61.456 62.300 0.050 0.000 0.857 55 V CB 1.384 33.242 31.823 0.059 0.000 0.985 55 V HN 0.636 nan 8.190 nan 0.000 0.443 56 L N 7.331 128.590 121.223 0.061 0.000 2.287 56 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 56 L C -0.789 176.140 176.870 0.098 0.000 1.022 56 L CA 0.108 54.992 54.840 0.073 0.000 0.814 56 L CB 1.080 43.183 42.059 0.073 0.000 1.217 56 L HN 0.539 nan 8.230 nan 0.000 0.420 57 L N 5.015 126.293 121.223 0.093 0.000 2.349 57 L HA 0.656 4.995 4.340 -0.000 0.000 0.278 57 L C -0.286 176.632 176.870 0.079 0.000 0.996 57 L CA -0.569 54.331 54.840 0.099 0.000 0.825 57 L CB 1.926 44.041 42.059 0.094 0.000 1.243 57 L HN 0.683 nan 8.230 nan 0.000 0.412 58 T N -0.582 114.016 114.554 0.075 0.000 2.863 58 T HA 0.852 5.202 4.350 -0.000 0.000 0.285 58 T C -0.079 174.619 174.700 -0.004 0.000 1.009 58 T CA -0.739 61.369 62.100 0.014 0.000 0.989 58 T CB 2.318 71.149 68.868 -0.063 0.000 1.004 58 T HN 0.685 nan 8.240 nan 0.000 0.455 59 G N -0.861 107.925 108.800 -0.023 0.000 2.680 59 G HA2 0.629 4.589 3.960 -0.000 0.000 0.290 59 G HA3 0.629 4.589 3.960 -0.000 0.000 0.290 59 G C 0.608 175.471 174.900 -0.063 0.000 1.355 59 G CA -0.509 44.562 45.100 -0.049 0.000 0.903 59 G HN 1.783 nan 8.290 nan 0.000 0.474 60 G N -1.429 107.322 108.800 -0.081 0.000 2.160 60 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.251 60 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.251 60 G C 1.125 175.993 174.900 -0.054 0.000 1.008 60 G CA 0.700 45.780 45.100 -0.033 0.000 0.724 60 G HN 1.233 nan 8.290 nan 0.000 0.514 61 V N -0.548 119.270 119.914 -0.159 0.000 2.407 61 V HA -0.024 4.096 4.120 -0.000 0.000 0.248 61 V C 1.392 177.374 176.094 -0.187 0.000 1.055 61 V CA 2.094 64.292 62.300 -0.170 0.000 1.049 61 V CB -0.313 31.379 31.823 -0.218 0.000 0.662 61 V HN 0.677 nan 8.190 nan 0.000 0.455 62 H N -1.176 117.905 119.070 0.017 0.000 2.467 62 H HA 0.437 4.993 4.556 -0.000 0.000 0.326 62 H C 1.240 176.573 175.328 0.009 0.000 1.094 62 H CA 0.091 56.170 56.048 0.052 0.000 1.253 62 H CB 1.576 31.395 29.762 0.095 0.000 1.439 62 H HN 0.142 nan 8.280 nan 0.000 0.479 63 G N 1.869 110.770 108.800 0.168 0.000 2.462 63 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 63 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 63 G C 0.870 175.817 174.900 0.078 0.000 1.121 63 G CA 0.956 46.125 45.100 0.115 0.000 0.758 63 G HN 0.779 nan 8.290 nan 0.000 0.559 64 D N 0.025 120.437 120.400 0.020 0.000 2.395 64 D HA 0.078 4.718 4.640 -0.000 0.000 0.226 64 D C 0.080 175.990 176.300 -0.649 0.000 1.146 64 D CA -0.199 53.699 54.000 -0.170 0.000 0.830 64 D CB -0.122 40.772 40.800 0.156 0.000 0.958 64 D HN 0.311 nan 8.370 nan 0.000 0.501 65 E N 0.271 120.208 120.200 -0.440 0.000 2.149 65 E HA 0.179 4.529 4.350 -0.000 0.000 0.255 65 E C -0.315 176.112 176.600 -0.288 0.000 0.888 65 E CA -0.620 55.544 56.400 -0.394 0.000 0.742 65 E CB 0.898 30.535 29.700 -0.105 0.000 1.164 65 E HN 0.081 nan 8.360 nan 0.000 0.422 66 Y N 1.076 121.394 120.300 0.030 0.000 2.347 66 Y HA -0.033 4.517 4.550 -0.000 0.000 0.294 66 Y C 1.909 177.826 175.900 0.028 0.000 1.117 66 Y CA 0.313 58.431 58.100 0.028 0.000 1.184 66 Y CB -0.039 38.434 38.460 0.022 0.000 1.047 66 Y HN 0.394 nan 8.280 nan 0.000 0.546 67 E N 0.309 120.604 120.200 0.157 0.000 2.097 67 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 67 E C 2.534 179.195 176.600 0.101 0.000 1.000 67 E CA 1.454 57.927 56.400 0.122 0.000 0.804 67 E CB -0.826 28.934 29.700 0.099 0.000 0.740 67 E HN 0.483 nan 8.360 nan 0.000 0.454 68 G N 0.292 109.140 108.800 0.079 0.000 2.408 68 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.217 68 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.217 68 G C 1.354 176.295 174.900 0.067 0.000 1.150 68 G CA 0.684 45.825 45.100 0.069 0.000 0.776 68 G HN 0.247 nan 8.290 nan 0.000 0.542 69 Q N -0.127 119.719 119.800 0.076 0.000 2.061 69 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 69 Q C 2.594 178.643 176.000 0.082 0.000 0.984 69 Q CA 1.182 57.036 55.803 0.086 0.000 0.846 69 Q CB -0.234 28.578 28.738 0.123 0.000 0.902 69 Q HN 0.521 nan 8.270 nan 0.000 0.421 70 I N 0.741 121.366 120.570 0.092 0.000 2.113 70 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 70 I C 2.514 178.665 176.117 0.057 0.000 1.070 70 I CA 1.123 62.466 61.300 0.070 0.000 1.332 70 I CB -0.480 37.563 38.000 0.071 0.000 1.044 70 I HN 0.168 nan 8.210 nan 0.000 0.402 71 A N 0.955 123.813 122.820 0.063 0.000 1.877 71 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 71 A C 2.291 179.903 177.584 0.048 0.000 1.186 71 A CA 1.614 53.683 52.037 0.052 0.000 0.620 71 A CB -0.904 18.135 19.000 0.065 0.000 0.822 71 A HN 0.398 nan 8.150 nan 0.000 0.443 72 I N 0.631 121.235 120.570 0.057 0.000 2.252 72 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 72 I C 2.870 179.014 176.117 0.044 0.000 1.102 72 I CA 1.542 62.873 61.300 0.053 0.000 1.385 72 I CB -0.271 37.764 38.000 0.059 0.000 1.064 72 I HN 0.507 nan 8.210 nan 0.000 0.414 73 S N 0.082 115.809 115.700 0.046 0.000 2.383 73 S HA -0.238 4.231 4.470 -0.000 0.000 0.227 73 S C 1.687 176.306 174.600 0.031 0.000 1.026 73 S CA 1.470 59.694 58.200 0.040 0.000 0.981 73 S CB -0.487 62.742 63.200 0.048 0.000 0.818 73 S HN 0.490 nan 8.310 nan 0.000 0.472 74 D N 1.318 121.736 120.400 0.030 0.000 2.084 74 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 74 D C 1.902 178.212 176.300 0.017 0.000 0.990 74 D CA 1.265 55.279 54.000 0.022 0.000 0.826 74 D CB -0.454 40.358 40.800 0.020 0.000 0.971 74 D HN 0.330 nan 8.370 nan 0.000 0.453 75 L N 0.292 121.526 121.223 0.019 0.000 2.083 75 L HA 0.044 4.384 4.340 -0.000 0.000 0.209 75 L C 2.163 179.042 176.870 0.016 0.000 1.083 75 L CA 1.978 56.827 54.840 0.015 0.000 0.752 75 L CB -0.923 41.147 42.059 0.019 0.000 0.899 75 L HN 0.139 nan 8.230 nan 0.000 0.433 76 A N -0.541 122.290 122.820 0.019 0.000 1.933 76 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 76 A C 2.529 180.116 177.584 0.005 0.000 1.175 76 A CA 1.738 53.784 52.037 0.014 0.000 0.628 76 A CB -0.624 18.385 19.000 0.015 0.000 0.814 76 A HN 0.495 nan 8.150 nan 0.000 0.444 77 R N -0.685 119.819 120.500 0.007 0.000 2.096 77 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 77 R C 2.234 178.536 176.300 0.003 0.000 1.127 77 R CA 1.616 57.719 56.100 0.004 0.000 0.968 77 R CB -0.123 30.183 30.300 0.009 0.000 0.861 77 R HN 0.512 nan 8.270 nan 0.000 0.440 78 R N -0.537 119.966 120.500 0.004 0.000 2.175 78 R HA 0.090 4.430 4.340 -0.000 0.000 0.202 78 R C 0.193 176.494 176.300 0.002 0.000 1.018 78 R CA -0.248 55.854 56.100 0.003 0.000 1.029 78 R CB -0.026 30.276 30.300 0.003 0.000 0.959 78 R HN 0.048 nan 8.270 nan 0.000 0.480 79 L N 2.301 123.527 121.223 0.004 0.000 2.455 79 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 79 L C -0.335 176.537 176.870 0.003 0.000 1.174 79 L CA 0.668 55.511 54.840 0.005 0.000 0.869 79 L CB 0.405 42.470 42.059 0.010 0.000 1.130 79 L HN -0.038 nan 8.230 nan 0.000 0.474 80 R N 5.771 126.272 120.500 0.003 0.000 2.532 80 R HA 0.364 4.703 4.340 -0.000 0.000 0.295 80 R C -1.744 174.558 176.300 0.003 0.000 0.968 80 R CA -1.590 54.511 56.100 0.001 0.000 0.916 80 R CB 0.957 31.257 30.300 0.000 0.000 1.124 80 R HN 0.442 nan 8.270 nan 0.000 0.463 81 P HA -0.232 nan 4.420 nan 0.000 0.218 81 P C 0.676 177.978 177.300 0.003 0.000 1.148 81 P CA 1.169 64.271 63.100 0.003 0.000 0.822 81 P CB 0.250 31.951 31.700 0.000 0.000 0.784 82 E N 0.657 120.858 120.200 0.002 0.000 2.268 82 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 82 E C 1.281 177.882 176.600 0.002 0.000 0.995 82 E CA 1.125 57.525 56.400 0.001 0.000 0.836 82 E CB -0.908 28.793 29.700 0.000 0.000 0.763 82 E HN 0.429 nan 8.360 nan 0.000 0.491 83 E N 0.894 121.095 120.200 0.002 0.000 2.427 83 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 83 E C 0.200 176.803 176.600 0.004 0.000 1.028 83 E CA 0.174 56.576 56.400 0.003 0.000 0.864 83 E CB 0.529 30.231 29.700 0.003 0.000 0.813 83 E HN 0.007 nan 8.360 nan 0.000 0.514 84 V N 1.935 121.853 119.914 0.006 0.000 2.547 84 V HA 0.166 4.286 4.120 -0.000 0.000 0.299 84 V C -0.155 175.944 176.094 0.007 0.000 1.040 84 V CA -0.653 61.652 62.300 0.008 0.000 0.913 84 V CB 1.739 33.569 31.823 0.013 0.000 0.992 84 V HN 0.068 nan 8.190 nan 0.000 0.449 85 Q N 3.152 122.956 119.800 0.007 0.000 2.394 85 Q HA 0.623 4.963 4.340 -0.000 0.000 0.261 85 Q C 0.287 176.290 176.000 0.007 0.000 1.023 85 Q CA 0.336 56.142 55.803 0.005 0.000 0.720 85 Q CB 1.819 30.558 28.738 0.000 0.000 1.241 85 Q HN 1.132 nan 8.270 nan 0.000 0.483 86 G N 2.196 111.002 108.800 0.011 0.000 2.301 86 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.194 86 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.194 86 G C -1.280 173.634 174.900 0.025 0.000 1.266 86 G CA -0.837 44.272 45.100 0.015 0.000 1.210 86 G HN 0.437 nan 8.290 nan 0.000 0.524 87 R N -0.772 119.747 120.500 0.031 0.000 2.548 87 R HA 0.615 4.955 4.340 -0.000 0.000 0.280 87 R C -1.503 174.827 176.300 0.051 0.000 1.061 87 R CA -0.571 55.557 56.100 0.047 0.000 0.915 87 R CB 2.118 32.453 30.300 0.058 0.000 1.210 87 R HN 0.765 nan 8.270 nan 0.000 0.442 88 V N 5.898 125.847 119.914 0.059 0.000 2.487 88 V HA 0.520 4.639 4.120 -0.000 0.000 0.298 88 V C -0.159 175.987 176.094 0.086 0.000 1.028 88 V CA -0.694 61.644 62.300 0.063 0.000 0.860 88 V CB 1.728 33.581 31.823 0.051 0.000 0.991 88 V HN 0.637 nan 8.190 nan 0.000 0.427 89 I N 5.382 126.009 120.570 0.094 0.000 2.389 89 I HA 0.543 4.712 4.170 -0.000 0.000 0.288 89 I C -0.439 175.738 176.117 0.101 0.000 0.999 89 I CA -0.328 61.048 61.300 0.128 0.000 1.129 89 I CB 1.743 39.818 38.000 0.126 0.000 1.288 89 I HN 0.468 nan 8.210 nan 0.000 0.444 90 M N 7.533 127.193 119.600 0.101 0.000 2.093 90 M HA 0.415 4.894 4.480 -0.000 0.000 0.297 90 M C -1.347 175.000 176.300 0.078 0.000 0.938 90 M CA -0.499 54.847 55.300 0.077 0.000 0.920 90 M CB 1.833 34.468 32.600 0.058 0.000 1.517 90 M HN 0.348 nan 8.290 nan 0.000 0.427 91 L N 6.382 127.648 121.223 0.072 0.000 2.408 91 L HA 0.383 4.723 4.340 -0.000 0.000 0.257 91 L C -1.695 175.205 176.870 0.049 0.000 1.053 91 L CA -0.974 53.908 54.840 0.070 0.000 0.922 91 L CB 0.950 43.052 42.059 0.071 0.000 1.261 91 L HN 0.365 nan 8.230 nan 0.000 0.458 92 P HA 0.028 nan 4.420 nan 0.000 0.231 92 P C 0.308 177.638 177.300 0.050 0.000 1.168 92 P CA 0.488 63.618 63.100 0.051 0.000 0.779 92 P CB 0.725 32.459 31.700 0.057 0.000 0.844 93 A N -0.395 122.461 122.820 0.060 0.000 3.266 93 A HA 0.389 4.709 4.320 -0.000 0.000 0.310 93 A C 0.906 178.533 177.584 0.072 0.000 1.066 93 A CA -0.322 51.757 52.037 0.070 0.000 0.839 93 A CB 0.018 19.072 19.000 0.091 0.000 1.192 93 A HN -0.174 nan 8.150 nan 0.000 0.496 94 V N 0.656 120.595 119.914 0.042 0.000 2.283 94 V HA -0.082 4.038 4.120 -0.000 0.000 0.243 94 V C 1.480 177.621 176.094 0.078 0.000 1.039 94 V CA 1.945 64.271 62.300 0.044 0.000 1.016 94 V CB -0.288 31.522 31.823 -0.021 0.000 0.650 94 V HN 0.780 nan 8.190 nan 0.000 0.449 95 N N 0.616 119.361 118.700 0.076 0.000 3.322 95 N HA 0.101 4.841 4.740 -0.000 0.000 0.290 95 N C 1.097 176.682 175.510 0.126 0.000 1.297 95 N CA -0.060 53.062 53.050 0.119 0.000 1.167 95 N CB 0.323 38.870 38.487 0.099 0.000 1.434 95 N HN 0.107 nan 8.380 nan 0.000 0.526 96 M N 0.790 120.471 119.600 0.135 0.000 2.106 96 M HA -0.097 4.382 4.480 -0.000 0.000 0.259 96 M C -0.758 175.571 176.300 0.048 0.000 1.068 96 M CA 1.457 56.813 55.300 0.093 0.000 1.100 96 M CB -1.859 30.795 32.600 0.090 0.000 1.351 96 M HN 0.225 nan 8.290 nan 0.000 0.404 97 P HA -0.066 nan 4.420 nan 0.000 0.217 97 P C 1.182 178.482 177.300 0.001 0.000 1.150 97 P CA 1.939 65.005 63.100 -0.057 0.000 0.832 97 P CB -0.200 31.383 31.700 -0.194 0.000 0.787 98 A N -0.962 121.888 122.820 0.050 0.000 1.968 98 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 98 A C 2.168 179.802 177.584 0.085 0.000 1.169 98 A CA 1.000 53.080 52.037 0.071 0.000 0.638 98 A CB -1.500 17.565 19.000 0.109 0.000 0.812 98 A HN 0.091 nan 8.150 nan 0.000 0.446 99 I N -0.064 120.560 120.570 0.090 0.000 2.163 99 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 99 I C 2.745 178.919 176.117 0.095 0.000 1.085 99 I CA 1.643 63.008 61.300 0.109 0.000 1.347 99 I CB -0.456 37.606 38.000 0.104 0.000 1.044 99 I HN 0.448 nan 8.210 nan 0.000 0.408 100 Q N 0.364 120.199 119.800 0.058 0.000 2.124 100 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 100 Q C 2.212 178.234 176.000 0.038 0.000 0.977 100 Q CA 1.989 57.815 55.803 0.038 0.000 0.850 100 Q CB -0.326 28.416 28.738 0.007 0.000 0.901 100 Q HN 0.603 nan 8.270 nan 0.000 0.429 101 S N 0.134 115.855 115.700 0.035 0.000 2.562 101 S HA -0.036 4.434 4.470 -0.000 0.000 0.221 101 S C 0.374 175.008 174.600 0.057 0.000 0.975 101 S CA 0.465 58.684 58.200 0.030 0.000 0.918 101 S CB 0.136 63.342 63.200 0.009 0.000 0.772 101 S HN 0.335 nan 8.310 nan 0.000 0.531 102 D N 1.666 122.130 120.400 0.107 0.000 2.699 102 D HA -0.140 4.500 4.640 -0.000 0.000 0.239 102 D C -0.113 176.266 176.300 0.131 0.000 1.136 102 D CA 1.320 55.429 54.000 0.181 0.000 0.668 102 D CB -1.546 39.386 40.800 0.220 0.000 1.060 102 D HN 0.760 nan 8.370 nan 0.000 0.429 103 T N -3.766 110.838 114.554 0.084 0.000 2.916 103 T HA 0.531 4.881 4.350 -0.000 0.000 0.292 103 T C 0.991 175.737 174.700 0.076 0.000 1.055 103 T CA -0.564 61.556 62.100 0.032 0.000 1.009 103 T CB 2.123 70.989 68.868 -0.003 0.000 1.118 103 T HN 0.128 nan 8.240 nan 0.000 0.497 104 R N 0.381 120.909 120.500 0.046 0.000 2.066 104 R HA 0.151 4.491 4.340 -0.000 0.000 0.232 104 R C 0.357 176.731 176.300 0.125 0.000 1.131 104 R CA 0.692 56.814 56.100 0.037 0.000 0.955 104 R CB -0.290 29.944 30.300 -0.109 0.000 0.851 104 R HN 0.673 nan 8.270 nan 0.000 0.432 105 L N 0.916 122.182 121.223 0.070 0.000 2.379 105 L HA 0.199 4.539 4.340 -0.000 0.000 0.269 105 L C 0.356 177.274 176.870 0.079 0.000 1.084 105 L CA -0.574 54.318 54.840 0.086 0.000 0.802 105 L CB 1.528 43.615 42.059 0.046 0.000 1.175 105 L HN 0.038 nan 8.230 nan 0.000 0.448 106 S N 2.607 118.359 115.700 0.087 0.000 2.510 106 S HA 0.177 4.647 4.470 -0.000 0.000 0.279 106 S C -1.280 173.336 174.600 0.026 0.000 1.284 106 S CA -1.237 57.005 58.200 0.070 0.000 1.059 106 S CB 0.688 63.948 63.200 0.100 0.000 0.901 106 S HN 0.437 nan 8.310 nan 0.000 0.491 107 P HA -0.025 nan 4.420 nan 0.000 0.230 107 P C 1.274 178.545 177.300 -0.048 0.000 1.158 107 P CA 0.443 63.528 63.100 -0.026 0.000 0.769 107 P CB 0.048 31.726 31.700 -0.037 0.000 0.807 108 V N 2.021 121.895 119.914 -0.066 0.000 2.273 108 V HA -0.120 4.000 4.120 -0.000 0.000 0.242 108 V C 1.808 177.888 176.094 -0.023 0.000 1.035 108 V CA 2.516 64.762 62.300 -0.090 0.000 1.013 108 V CB -0.930 30.777 31.823 -0.195 0.000 0.652 108 V HN 0.254 nan 8.190 nan 0.000 0.452 109 D N -1.583 118.831 120.400 0.023 0.000 2.540 109 D HA 0.245 4.885 4.640 -0.000 0.000 0.229 109 D C 1.391 177.710 176.300 0.033 0.000 1.250 109 D CA 0.598 54.619 54.000 0.034 0.000 0.817 109 D CB 0.413 41.252 40.800 0.065 0.000 1.060 109 D HN 0.459 nan 8.370 nan 0.000 0.508 110 G N 0.694 109.512 108.800 0.030 0.000 2.184 110 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 110 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 110 G C 0.258 175.184 174.900 0.044 0.000 0.975 110 G CA -0.013 45.104 45.100 0.028 0.000 0.642 110 G HN 0.339 nan 8.290 nan 0.000 0.536 111 R N 0.743 121.278 120.500 0.058 0.000 2.500 111 R HA 0.410 4.750 4.340 -0.000 0.000 0.275 111 R C -0.419 175.940 176.300 0.098 0.000 1.051 111 R CA -0.976 55.164 56.100 0.067 0.000 1.088 111 R CB 0.569 30.902 30.300 0.056 0.000 1.063 111 R HN 0.254 nan 8.270 nan 0.000 0.511 112 D N 2.559 123.029 120.400 0.116 0.000 2.336 112 D HA 0.013 4.653 4.640 -0.000 0.000 0.249 112 D C 1.176 177.581 176.300 0.175 0.000 1.213 112 D CA -0.092 54.023 54.000 0.193 0.000 0.870 112 D CB 0.583 41.504 40.800 0.200 0.000 1.076 112 D HN 0.512 nan 8.370 nan 0.000 0.483 113 I N 3.923 124.589 120.570 0.159 0.000 2.454 113 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 113 I C 1.156 177.330 176.117 0.095 0.000 1.156 113 I CA 0.739 62.062 61.300 0.039 0.000 1.433 113 I CB 0.142 38.144 38.000 0.003 0.000 1.082 113 I HN 0.224 nan 8.210 nan 0.000 0.432 114 N N 0.804 119.665 118.700 0.268 0.000 2.434 114 N HA -0.000 4.740 4.740 -0.000 0.000 0.196 114 N C 0.785 176.503 175.510 0.347 0.000 1.183 114 N CA 0.289 53.591 53.050 0.419 0.000 0.849 114 N CB 0.050 38.731 38.487 0.323 0.000 0.992 114 N HN 0.139 nan 8.380 nan 0.000 0.460 115 R N -1.343 119.301 120.500 0.240 0.000 2.508 115 R HA 0.308 4.648 4.340 -0.000 0.000 0.300 115 R C 0.378 176.750 176.300 0.120 0.000 0.970 115 R CA -0.042 56.164 56.100 0.176 0.000 1.102 115 R CB -0.865 29.514 30.300 0.132 0.000 1.246 115 R HN 0.178 nan 8.270 nan 0.000 0.539 116 C N 0.179 119.516 119.300 0.062 0.000 3.038 116 C HA 0.412 4.872 4.460 -0.000 0.000 0.279 116 C C 0.518 175.446 174.990 -0.104 0.000 1.276 116 C CA -0.717 58.263 59.018 -0.062 0.000 1.697 116 C CB -0.954 26.683 27.740 -0.171 0.000 2.032 116 C HN 0.103 nan 8.230 nan 0.000 0.636 117 F N 2.803 122.808 119.950 0.092 0.000 2.410 117 F HA 0.288 4.815 4.527 -0.000 0.000 0.334 117 F C -0.696 175.146 175.800 0.069 0.000 1.134 117 F CA -1.737 56.321 58.000 0.097 0.000 1.227 117 F CB 0.301 39.379 39.000 0.130 0.000 1.194 117 F HN 0.008 nan 8.300 nan 0.000 0.571 118 P HA 0.150 nan 4.420 nan 0.000 0.245 118 P C 0.224 177.644 177.300 0.199 0.000 1.212 118 P CA 0.789 64.066 63.100 0.294 0.000 0.774 118 P CB 0.066 31.874 31.700 0.180 0.000 0.999 119 G N 0.464 109.318 108.800 0.089 0.000 2.663 119 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 119 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 119 G C -1.817 173.127 174.900 0.074 0.000 1.288 119 G CA -0.550 44.565 45.100 0.025 0.000 0.836 119 G HN 0.299 nan 8.290 nan 0.000 0.584 120 D N 0.772 121.175 120.400 0.006 0.000 2.481 120 D HA 0.591 5.231 4.640 -0.000 0.000 0.246 120 D C -0.723 175.496 176.300 -0.135 0.000 1.109 120 D CA -2.074 51.893 54.000 -0.054 0.000 0.845 120 D CB 2.061 42.836 40.800 -0.043 0.000 1.160 120 D HN 0.079 nan 8.370 nan 0.000 0.534 121 P HA -0.078 nan 4.420 nan 0.000 0.222 121 P C 0.585 177.780 177.300 -0.176 0.000 1.147 121 P CA 0.731 63.592 63.100 -0.398 0.000 0.790 121 P CB 0.411 31.706 31.700 -0.675 0.000 0.780 122 R N -0.672 119.749 120.500 -0.131 0.000 2.432 122 R HA 0.289 4.629 4.340 -0.000 0.000 0.260 122 R C 1.485 177.753 176.300 -0.054 0.000 0.935 122 R CA -0.128 55.927 56.100 -0.075 0.000 1.080 122 R CB 0.286 30.549 30.300 -0.060 0.000 1.155 122 R HN 0.158 nan 8.270 nan 0.000 0.531 123 G N 0.494 109.259 108.800 -0.059 0.000 2.494 123 G HA2 0.108 4.067 3.960 -0.000 0.000 0.270 123 G HA3 0.108 4.067 3.960 -0.000 0.000 0.270 123 G C 0.269 175.156 174.900 -0.022 0.000 1.423 123 G CA -0.335 44.743 45.100 -0.038 0.000 1.055 123 G HN 0.178 nan 8.290 nan 0.000 0.536 124 T N -2.849 111.703 114.554 -0.004 0.000 2.698 124 T HA 0.171 4.521 4.350 -0.000 0.000 0.295 124 T C 1.231 175.960 174.700 0.049 0.000 1.007 124 T CA 0.052 62.173 62.100 0.035 0.000 0.980 124 T CB 0.565 69.460 68.868 0.044 0.000 1.036 124 T HN 0.324 nan 8.240 nan 0.000 0.526 125 F N 0.997 120.926 119.950 -0.034 0.000 2.095 125 F HA -0.104 4.422 4.527 -0.000 0.000 0.298 125 F C 2.652 178.430 175.800 -0.036 0.000 1.104 125 F CA 2.138 60.118 58.000 -0.034 0.000 1.232 125 F CB -0.724 38.256 39.000 -0.033 0.000 0.987 125 F HN 0.572 nan 8.300 nan 0.000 0.475 126 S N -0.139 115.613 115.700 0.087 0.000 2.402 126 S HA -0.205 4.264 4.470 -0.000 0.000 0.229 126 S C 1.796 176.294 174.600 -0.171 0.000 1.021 126 S CA 1.337 59.517 58.200 -0.032 0.000 0.974 126 S CB -0.358 62.874 63.200 0.053 0.000 0.800 126 S HN 0.548 nan 8.310 nan 0.000 0.484 127 Q N 0.572 120.299 119.800 -0.122 0.000 2.083 127 Q HA 0.019 4.359 4.340 -0.000 0.000 0.198 127 Q C 2.242 178.166 176.000 -0.127 0.000 0.969 127 Q CA 1.068 56.794 55.803 -0.128 0.000 0.838 127 Q CB -0.272 28.424 28.738 -0.069 0.000 0.900 127 Q HN 0.523 nan 8.270 nan 0.000 0.436 128 M N 0.581 120.091 119.600 -0.151 0.000 2.080 128 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 128 M C 2.030 178.249 176.300 -0.134 0.000 1.068 128 M CA 1.336 56.554 55.300 -0.137 0.000 1.109 128 M CB -0.034 32.451 32.600 -0.191 0.000 1.342 128 M HN 0.304 nan 8.290 nan 0.000 0.405 129 L N 0.896 121.915 121.223 -0.340 0.000 2.093 129 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 129 L C 2.444 179.256 176.870 -0.096 0.000 1.085 129 L CA 2.055 56.738 54.840 -0.262 0.000 0.755 129 L CB -1.007 40.779 42.059 -0.455 0.000 0.904 129 L HN 0.336 nan 8.230 nan 0.000 0.435 130 A N -1.278 121.387 122.820 -0.258 0.000 1.902 130 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 130 A C 2.420 179.979 177.584 -0.042 0.000 1.181 130 A CA 1.742 53.476 52.037 -0.505 0.000 0.623 130 A CB -1.145 17.251 19.000 -1.006 0.000 0.818 130 A HN 0.722 nan 8.150 nan 0.000 0.443 131 H N -1.673 117.367 119.070 -0.049 0.000 2.387 131 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 131 H C 1.918 177.315 175.328 0.114 0.000 1.090 131 H CA 2.010 58.089 56.048 0.052 0.000 1.332 131 H CB -0.340 29.436 29.762 0.023 0.000 1.386 131 H HN 0.500 nan 8.280 nan 0.000 0.516 132 F N 1.097 121.040 119.950 -0.012 0.000 2.134 132 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 132 F C 2.299 178.075 175.800 -0.040 0.000 1.097 132 F CA 1.019 58.997 58.000 -0.036 0.000 1.264 132 F CB -0.509 38.490 39.000 -0.003 0.000 1.001 132 F HN 0.072 nan 8.300 nan 0.000 0.479 133 L N 0.046 121.298 121.223 0.047 0.000 2.056 133 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 133 L C 2.125 179.043 176.870 0.080 0.000 1.078 133 L CA 1.874 56.718 54.840 0.008 0.000 0.749 133 L CB -0.695 41.457 42.059 0.155 0.000 0.901 133 L HN 0.159 nan 8.230 nan 0.000 0.433 134 D N -1.123 119.387 120.400 0.184 0.000 2.123 134 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 134 D C 2.100 178.344 176.300 -0.094 0.000 0.976 134 D CA 1.203 55.281 54.000 0.129 0.000 0.831 134 D CB 0.274 41.200 40.800 0.211 0.000 0.974 134 D HN 0.058 nan 8.370 nan 0.000 0.469 135 S N -1.332 114.208 115.700 -0.267 0.000 2.456 135 S HA 0.068 4.538 4.470 -0.000 0.000 0.224 135 S C 1.813 176.240 174.600 -0.289 0.000 1.035 135 S CA 0.156 58.167 58.200 -0.315 0.000 0.940 135 S CB 0.680 63.526 63.200 -0.589 0.000 0.799 135 S HN 0.135 nan 8.310 nan 0.000 0.508 136 V N 1.170 120.838 119.914 -0.409 0.000 2.788 136 V HA 0.156 4.276 4.120 -0.000 0.000 0.241 136 V C 1.829 177.623 176.094 -0.499 0.000 1.083 136 V CA 0.606 62.640 62.300 -0.443 0.000 1.103 136 V CB -0.198 31.268 31.823 -0.595 0.000 0.800 136 V HN 0.335 nan 8.190 nan 0.000 0.476 137 I N -0.317 119.913 120.570 -0.567 0.000 2.385 137 I HA -0.009 4.161 4.170 -0.000 0.000 0.244 137 I C 2.288 178.244 176.117 -0.268 0.000 1.089 137 I CA 1.187 62.203 61.300 -0.473 0.000 1.410 137 I CB -0.797 36.959 38.000 -0.407 0.000 1.117 137 I HN 0.287 nan 8.210 nan 0.000 0.429 138 L N 2.454 123.596 121.223 -0.135 0.000 2.042 138 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 138 L C -0.670 176.138 176.870 -0.104 0.000 1.076 138 L CA 2.282 57.094 54.840 -0.047 0.000 0.749 138 L CB -1.974 40.094 42.059 0.015 0.000 0.893 138 L HN 0.055 nan 8.230 nan 0.000 0.432 139 P HA -0.150 nan 4.420 nan 0.000 0.223 139 P C 1.747 178.982 177.300 -0.107 0.000 1.144 139 P CA 1.449 64.482 63.100 -0.112 0.000 0.783 139 P CB -0.124 31.509 31.700 -0.112 0.000 0.771 140 M N -1.772 117.745 119.600 -0.138 0.000 2.562 140 M HA 0.039 4.518 4.480 -0.000 0.000 0.257 140 M C 0.859 177.113 176.300 -0.077 0.000 1.099 140 M CA 0.187 55.415 55.300 -0.120 0.000 1.099 140 M CB -0.168 32.318 32.600 -0.189 0.000 1.427 140 M HN -0.158 nan 8.290 nan 0.000 0.489 141 A N 0.358 123.136 122.820 -0.070 0.000 2.327 141 A HA 0.185 4.504 4.320 -0.000 0.000 0.283 141 A C 0.271 177.834 177.584 -0.035 0.000 1.127 141 A CA -0.590 51.423 52.037 -0.040 0.000 0.810 141 A CB 0.407 19.390 19.000 -0.028 0.000 1.066 141 A HN 0.239 nan 8.150 nan 0.000 0.492 142 D N 0.423 120.812 120.400 -0.018 0.000 2.355 142 D HA 0.164 4.803 4.640 -0.000 0.000 0.206 142 D C -0.004 176.291 176.300 -0.008 0.000 1.010 142 D CA 1.025 55.016 54.000 -0.016 0.000 0.875 142 D CB 0.559 41.354 40.800 -0.008 0.000 0.966 142 D HN 0.527 nan 8.370 nan 0.000 0.512 143 I N -0.171 120.402 120.570 0.005 0.000 2.722 143 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 143 I C -1.691 174.442 176.117 0.026 0.000 1.267 143 I CA -0.488 60.822 61.300 0.016 0.000 1.036 143 I CB 2.311 40.342 38.000 0.050 0.000 1.281 143 I HN -0.303 nan 8.210 nan 0.000 0.423 144 S N 6.215 121.924 115.700 0.015 0.000 2.449 144 S HA 0.700 5.170 4.470 -0.000 0.000 0.310 144 S C -1.162 173.477 174.600 0.064 0.000 1.096 144 S CA -0.458 57.770 58.200 0.047 0.000 1.095 144 S CB 1.328 64.527 63.200 -0.000 0.000 1.007 144 S HN 0.412 nan 8.310 nan 0.000 0.474 145 V N 4.850 124.829 119.914 0.108 0.000 2.334 145 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 145 V C -0.411 175.771 176.094 0.147 0.000 1.016 145 V CA -0.799 61.569 62.300 0.114 0.000 0.832 145 V CB 1.170 33.091 31.823 0.163 0.000 0.999 145 V HN 0.890 nan 8.190 nan 0.000 0.439 146 D N 5.529 126.028 120.400 0.164 0.000 2.412 146 D HA 0.415 5.055 4.640 -0.000 0.000 0.224 146 D C -0.067 176.358 176.300 0.208 0.000 1.093 146 D CA -0.244 53.890 54.000 0.223 0.000 0.850 146 D CB 0.889 41.916 40.800 0.378 0.000 1.046 146 D HN 0.433 nan 8.370 nan 0.000 0.507 147 M N 3.892 123.547 119.600 0.091 0.000 2.105 147 M HA 0.256 4.736 4.480 -0.000 0.000 0.350 147 M C -0.027 176.243 176.300 -0.049 0.000 1.308 147 M CA -0.189 55.157 55.300 0.077 0.000 1.108 147 M CB 0.983 33.636 32.600 0.088 0.000 1.622 147 M HN 0.301 nan 8.290 nan 0.000 0.468 148 H N 0.799 119.913 119.070 0.072 0.000 2.797 148 H HA 0.698 5.253 4.556 -0.000 0.000 0.362 148 H C -0.166 175.188 175.328 0.044 0.000 1.183 148 H CA -0.420 55.676 56.048 0.081 0.000 1.197 148 H CB 2.329 32.167 29.762 0.126 0.000 1.835 148 H HN 0.684 nan 8.280 nan 0.000 0.567 149 T N -2.965 111.674 114.554 0.141 0.000 2.778 149 T HA 0.505 4.855 4.350 -0.000 0.000 0.293 149 T C 0.567 175.260 174.700 -0.011 0.000 1.144 149 T CA -0.306 61.796 62.100 0.003 0.000 1.010 149 T CB 1.266 70.091 68.868 -0.073 0.000 1.325 149 T HN 0.536 nan 8.240 nan 0.000 0.515 150 A N -0.159 122.559 122.820 -0.170 0.000 2.238 150 A HA 0.589 4.909 4.320 -0.000 0.000 0.208 150 A C 1.805 179.348 177.584 -0.068 0.000 1.177 150 A CA 1.058 53.016 52.037 -0.132 0.000 0.804 150 A CB -1.776 16.991 19.000 -0.390 0.000 0.823 150 A HN 2.081 nan 8.150 nan 0.000 0.482 151 G N -0.034 108.694 108.800 -0.119 0.000 2.651 151 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.315 151 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.315 151 G C 0.622 175.418 174.900 -0.174 0.000 1.258 151 G CA 1.131 46.134 45.100 -0.161 0.000 1.002 151 G HN 0.686 nan 8.290 nan 0.000 0.551 152 H N 0.753 119.792 119.070 -0.051 0.000 2.551 152 H HA 0.352 4.908 4.556 -0.000 0.000 0.266 152 H C 2.816 178.097 175.328 -0.077 0.000 0.977 152 H CA 1.212 57.246 56.048 -0.022 0.000 1.163 152 H CB 0.266 30.017 29.762 -0.018 0.000 1.381 152 H HN 0.274 nan 8.280 nan 0.000 0.581 153 S N -0.372 115.286 115.700 -0.070 0.000 2.377 153 S HA 0.038 4.508 4.470 -0.000 0.000 0.223 153 S C -0.343 173.792 174.600 -0.775 0.000 1.030 153 S CA 0.848 58.818 58.200 -0.383 0.000 0.970 153 S CB 0.217 63.230 63.200 -0.312 0.000 0.830 153 S HN 0.274 nan 8.310 nan 0.000 0.473 154 Y N -0.177 120.132 120.300 0.016 0.000 2.705 154 Y HA 0.505 5.054 4.550 -0.000 0.000 0.332 154 Y C -0.712 175.041 175.900 -0.246 0.000 1.221 154 Y CA -1.768 56.295 58.100 -0.061 0.000 1.059 154 Y CB 0.608 38.946 38.460 -0.203 0.000 1.298 154 Y HN -0.167 nan 8.280 nan 0.000 0.459 155 D N 0.368 120.576 120.400 -0.320 0.000 2.277 155 D HA 0.575 5.214 4.640 -0.000 0.000 0.250 155 D C -0.955 174.937 176.300 -0.681 0.000 1.032 155 D CA -0.177 53.380 54.000 -0.739 0.000 0.947 155 D CB 1.359 41.257 40.800 -1.502 0.000 1.159 155 D HN 0.509 nan 8.370 nan 0.000 0.460 156 S N 0.179 115.481 115.700 -0.662 0.000 2.526 156 S HA 0.449 4.919 4.470 -0.000 0.000 0.293 156 S C -0.236 174.181 174.600 -0.306 0.000 1.092 156 S CA -0.921 56.877 58.200 -0.670 0.000 0.980 156 S CB 1.536 64.183 63.200 -0.921 0.000 1.048 156 S HN 0.313 nan 8.310 nan 0.000 0.483 157 T N 3.201 117.690 114.554 -0.109 0.000 2.870 157 T HA 0.383 4.733 4.350 -0.000 0.000 0.300 157 T C -2.636 172.140 174.700 0.127 0.000 0.989 157 T CA -1.313 60.811 62.100 0.040 0.000 1.139 157 T CB -0.269 68.680 68.868 0.135 0.000 0.920 157 T HN 0.459 nan 8.240 nan 0.000 0.537 158 P HA 0.164 nan 4.420 nan 0.000 0.261 158 P C -1.092 176.318 177.300 0.185 0.000 1.183 158 P CA 0.175 63.347 63.100 0.120 0.000 0.761 158 P CB 0.342 32.096 31.700 0.090 0.000 0.785 159 S N 0.881 116.695 115.700 0.190 0.000 2.552 159 S HA 0.643 5.113 4.470 -0.000 0.000 0.272 159 S C -0.541 174.103 174.600 0.072 0.000 1.150 159 S CA -0.842 57.471 58.200 0.188 0.000 0.849 159 S CB 0.945 64.353 63.200 0.347 0.000 1.113 159 S HN 0.373 nan 8.310 nan 0.000 0.458 160 T N -0.198 114.326 114.554 -0.049 0.000 2.912 160 T HA 0.819 5.169 4.350 -0.000 0.000 0.280 160 T C -0.363 174.288 174.700 -0.081 0.000 0.989 160 T CA -0.655 61.334 62.100 -0.185 0.000 0.995 160 T CB 0.643 69.302 68.868 -0.348 0.000 1.077 160 T HN 1.122 nan 8.240 nan 0.000 0.531 161 N N -0.585 118.055 118.700 -0.100 0.000 2.610 161 N HA 0.723 5.462 4.740 -0.000 0.000 0.264 161 N C -1.094 174.319 175.510 -0.162 0.000 1.348 161 N CA -1.134 51.851 53.050 -0.108 0.000 0.819 161 N CB 1.781 40.276 38.487 0.013 0.000 1.521 161 N HN 1.091 nan 8.380 nan 0.000 0.497 162 M N -2.439 117.028 119.600 -0.222 0.000 2.790 162 M HA 0.450 4.930 4.480 -0.000 0.000 0.272 162 M C -1.897 174.236 176.300 -0.279 0.000 1.168 162 M CA -0.853 54.314 55.300 -0.222 0.000 0.829 162 M CB 1.698 34.206 32.600 -0.154 0.000 1.675 162 M HN 0.584 nan 8.290 nan 0.000 0.505 163 H N -0.105 118.936 119.070 -0.049 0.000 2.472 163 H HA 0.409 4.964 4.556 -0.000 0.000 0.335 163 H C -1.690 173.647 175.328 0.015 0.000 1.136 163 H CA -0.117 55.927 56.048 -0.006 0.000 1.264 163 H CB 1.265 31.021 29.762 -0.009 0.000 1.486 163 H HN 0.600 nan 8.280 nan 0.000 0.517 164 Y N 3.543 123.904 120.300 0.102 0.000 2.650 164 Y HA 0.017 4.567 4.550 -0.000 0.000 0.342 164 Y C -0.835 175.095 175.900 0.049 0.000 1.110 164 Y CA -0.483 57.654 58.100 0.061 0.000 1.438 164 Y CB -0.047 38.459 38.460 0.077 0.000 1.181 164 Y HN 0.350 nan 8.280 nan 0.000 0.526 165 L N 6.829 127.916 121.223 -0.228 0.000 2.305 165 L HA 0.245 4.585 4.340 -0.000 0.000 0.281 165 L C 1.333 178.059 176.870 -0.240 0.000 1.085 165 L CA 0.140 54.883 54.840 -0.162 0.000 0.813 165 L CB 0.365 42.330 42.059 -0.156 0.000 1.157 165 L HN 0.878 nan 8.230 nan 0.000 0.436 166 A N 3.016 125.799 122.820 -0.062 0.000 1.877 166 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 166 A C 0.907 178.451 177.584 -0.067 0.000 1.186 166 A CA 0.831 52.862 52.037 -0.010 0.000 0.620 166 A CB -0.400 18.622 19.000 0.037 0.000 0.822 166 A HN 0.813 nan 8.150 nan 0.000 0.443 167 D N 0.169 120.526 120.400 -0.072 0.000 2.402 167 D HA 0.089 4.729 4.640 -0.000 0.000 0.268 167 D C -1.678 174.556 176.300 -0.111 0.000 1.294 167 D CA -1.529 52.427 54.000 -0.074 0.000 0.945 167 D CB 0.779 41.542 40.800 -0.063 0.000 1.112 167 D HN 0.086 nan 8.370 nan 0.000 0.517 168 P HA -0.079 nan 4.420 nan 0.000 0.220 168 P C 0.915 178.163 177.300 -0.087 0.000 1.148 168 P CA 1.251 64.288 63.100 -0.105 0.000 0.803 168 P CB 0.188 31.853 31.700 -0.058 0.000 0.782 169 A N -0.558 122.223 122.820 -0.065 0.000 1.872 169 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 169 A C 2.060 179.609 177.584 -0.057 0.000 1.187 169 A CA 1.228 53.234 52.037 -0.051 0.000 0.614 169 A CB -1.560 17.417 19.000 -0.038 0.000 0.826 169 A HN 0.130 nan 8.150 nan 0.000 0.442 170 L N -0.292 120.891 121.223 -0.067 0.000 2.217 170 L HA 0.019 4.359 4.340 -0.000 0.000 0.211 170 L C 2.338 179.154 176.870 -0.090 0.000 1.107 170 L CA 1.772 56.572 54.840 -0.067 0.000 0.783 170 L CB -0.717 41.302 42.059 -0.067 0.000 0.919 170 L HN 0.471 nan 8.230 nan 0.000 0.442 171 R N -0.779 119.644 120.500 -0.129 0.000 2.073 171 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 171 R C 2.169 178.384 176.300 -0.141 0.000 1.134 171 R CA 1.506 57.499 56.100 -0.179 0.000 0.952 171 R CB -0.278 29.854 30.300 -0.280 0.000 0.850 171 R HN 0.421 nan 8.270 nan 0.000 0.433 172 A N 0.294 123.054 122.820 -0.101 0.000 1.929 172 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 172 A C 2.143 179.702 177.584 -0.041 0.000 1.176 172 A CA 1.230 53.224 52.037 -0.070 0.000 0.628 172 A CB -0.397 18.578 19.000 -0.043 0.000 0.816 172 A HN 0.303 nan 8.150 nan 0.000 0.444 173 R N -0.678 119.805 120.500 -0.028 0.000 2.105 173 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 173 R C 2.091 178.397 176.300 0.009 0.000 1.135 173 R CA 2.131 58.237 56.100 0.011 0.000 0.967 173 R CB -0.416 29.883 30.300 -0.001 0.000 0.861 173 R HN 0.548 nan 8.270 nan 0.000 0.442 174 T N 0.496 115.025 114.554 -0.041 0.000 2.851 174 T HA -0.015 4.335 4.350 -0.000 0.000 0.262 174 T C 1.717 176.371 174.700 -0.077 0.000 1.043 174 T CA 0.819 62.885 62.100 -0.057 0.000 1.140 174 T CB -0.071 68.749 68.868 -0.081 0.000 0.872 174 T HN 0.114 nan 8.240 nan 0.000 0.446 175 L N 0.970 122.126 121.223 -0.112 0.000 2.042 175 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 175 L C 2.993 179.844 176.870 -0.033 0.000 1.076 175 L CA 1.310 56.069 54.840 -0.136 0.000 0.749 175 L CB -0.599 41.304 42.059 -0.260 0.000 0.893 175 L HN 0.256 nan 8.230 nan 0.000 0.432 176 A N -0.294 122.508 122.820 -0.029 0.000 1.898 176 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 176 A C 2.510 179.960 177.584 -0.223 0.000 1.181 176 A CA 1.598 53.621 52.037 -0.023 0.000 0.620 176 A CB -0.715 18.340 19.000 0.092 0.000 0.819 176 A HN 0.393 nan 8.150 nan 0.000 0.442 177 A N -0.168 122.526 122.820 -0.210 0.000 1.933 177 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 177 A C 2.470 179.950 177.584 -0.173 0.000 1.175 177 A CA 1.962 53.789 52.037 -0.349 0.000 0.628 177 A CB -0.907 18.063 19.000 -0.051 0.000 0.814 177 A HN 0.994 nan 8.150 nan 0.000 0.444 178 A N -0.032 122.744 122.820 -0.074 0.000 1.898 178 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 178 A C 1.896 179.487 177.584 0.012 0.000 1.181 178 A CA 1.584 53.611 52.037 -0.017 0.000 0.620 178 A CB -0.529 18.468 19.000 -0.006 0.000 0.819 178 A HN 0.627 nan 8.150 nan 0.000 0.442 179 E N -0.136 120.062 120.200 -0.003 0.000 2.110 179 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 179 E C 2.272 178.846 176.600 -0.044 0.000 0.988 179 E CA 0.959 57.344 56.400 -0.025 0.000 0.804 179 E CB -0.301 29.411 29.700 0.021 0.000 0.745 179 E HN 0.623 nan 8.360 nan 0.000 0.458 180 A N 0.970 123.716 122.820 -0.124 0.000 1.933 180 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 180 A C 1.964 179.540 177.584 -0.015 0.000 1.175 180 A CA 0.977 52.949 52.037 -0.108 0.000 0.628 180 A CB -0.744 18.084 19.000 -0.287 0.000 0.814 180 A HN 0.333 nan 8.150 nan 0.000 0.444 181 F N 0.657 120.541 119.950 -0.110 0.000 2.126 181 F HA 0.081 4.608 4.527 -0.000 0.000 0.299 181 F C 1.683 177.453 175.800 -0.050 0.000 1.096 181 F CA 1.941 59.906 58.000 -0.058 0.000 1.255 181 F CB -0.217 38.756 39.000 -0.046 0.000 0.997 181 F HN 0.453 nan 8.300 nan 0.000 0.479 182 G N 0.436 109.352 108.800 0.193 0.000 2.212 182 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.255 182 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.255 182 G C 0.169 175.133 174.900 0.107 0.000 1.062 182 G CA 0.003 45.140 45.100 0.062 0.000 0.815 182 G HN 0.841 nan 8.290 nan 0.000 0.497 183 A N -0.012 122.967 122.820 0.265 0.000 2.366 183 A HA 0.738 5.058 4.320 -0.000 0.000 0.249 183 A C -0.001 177.587 177.584 0.006 0.000 1.084 183 A CA -0.346 51.800 52.037 0.182 0.000 0.794 183 A CB 0.541 19.672 19.000 0.219 0.000 1.034 183 A HN 0.115 nan 8.150 nan 0.000 0.491 184 P HA -0.111 nan 4.420 nan 0.000 0.216 184 P C -0.128 176.901 177.300 -0.452 0.000 1.153 184 P CA 1.598 64.550 63.100 -0.247 0.000 0.858 184 P CB -0.036 31.532 31.700 -0.220 0.000 0.789 185 H N -2.968 116.079 119.070 -0.038 0.000 2.637 185 H HA 0.497 5.053 4.556 -0.000 0.000 0.363 185 H C -0.445 174.809 175.328 -0.123 0.000 1.131 185 H CA -0.836 55.153 56.048 -0.097 0.000 1.183 185 H CB 1.095 30.802 29.762 -0.091 0.000 1.637 185 H HN -0.204 nan 8.280 nan 0.000 0.531 186 N N 1.794 120.464 118.700 -0.050 0.000 2.442 186 N HA 0.325 5.065 4.740 -0.000 0.000 0.274 186 N C -1.768 173.650 175.510 -0.153 0.000 1.002 186 N CA -0.533 52.459 53.050 -0.097 0.000 0.910 186 N CB 1.269 39.712 38.487 -0.074 0.000 1.244 186 N HN 0.281 nan 8.380 nan 0.000 0.492 187 V N 3.642 123.391 119.914 -0.276 0.000 2.370 187 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 187 V C 0.411 176.304 176.094 -0.336 0.000 1.029 187 V CA -0.683 61.347 62.300 -0.449 0.000 0.870 187 V CB 1.102 32.334 31.823 -0.985 0.000 0.984 187 V HN 0.450 nan 8.190 nan 0.000 0.451 197 T N -1.246 113.428 114.554 0.200 0.000 2.881 197 T HA 0.648 4.998 4.350 -0.000 0.000 0.278 197 T C 0.763 175.405 174.700 -0.096 0.000 0.982 197 T CA -0.667 61.548 62.100 0.191 0.000 0.989 197 T CB 0.579 69.511 68.868 0.107 0.000 1.058 197 T HN 0.130 nan 8.240 nan 0.000 0.529 198 F N 1.941 121.533 119.950 -0.597 0.000 2.095 198 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 198 F C 2.673 178.203 175.800 -0.450 0.000 1.104 198 F CA 2.377 59.721 58.000 -1.093 0.000 1.232 198 F CB -1.266 37.218 39.000 -0.859 0.000 0.987 198 F HN 0.835 nan 8.300 nan 0.000 0.475 199 T N -1.792 112.592 114.554 -0.283 0.000 2.737 199 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 199 T C 2.285 176.855 174.700 -0.218 0.000 1.040 199 T CA 1.641 63.596 62.100 -0.242 0.000 1.142 199 T CB -1.318 67.536 68.868 -0.023 0.000 0.861 199 T HN 0.442 nan 8.240 nan 0.000 0.456 200 S N 0.802 116.402 115.700 -0.165 0.000 2.382 200 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 200 S C 2.285 176.773 174.600 -0.187 0.000 1.027 200 S CA 0.915 59.024 58.200 -0.152 0.000 0.991 200 S CB -1.363 61.783 63.200 -0.090 0.000 0.823 200 S HN 0.691 nan 8.310 nan 0.000 0.469 201 C N 1.307 120.449 119.300 -0.263 0.000 2.432 201 C HA 0.021 4.481 4.460 -0.000 0.000 0.277 201 C C 2.792 177.586 174.990 -0.327 0.000 1.249 201 C CA 0.669 59.525 59.018 -0.270 0.000 1.725 201 C CB -1.479 26.073 27.740 -0.313 0.000 2.028 201 C HN 0.540 nan 8.230 nan 0.000 0.477 202 V N 1.043 120.653 119.914 -0.505 0.000 2.252 202 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 202 V C 2.341 178.297 176.094 -0.230 0.000 1.056 202 V CA 2.307 64.362 62.300 -0.409 0.000 1.022 202 V CB -0.848 30.687 31.823 -0.479 0.000 0.641 202 V HN 0.603 nan 8.190 nan 0.000 0.445 203 E N 0.016 120.099 120.200 -0.194 0.000 2.077 203 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 203 E C 2.577 179.108 176.600 -0.115 0.000 0.989 203 E CA 1.593 57.915 56.400 -0.129 0.000 0.800 203 E CB -0.325 29.310 29.700 -0.110 0.000 0.746 203 E HN 0.629 nan 8.360 nan 0.000 0.452 204 R N 1.423 121.851 120.500 -0.121 0.000 2.193 204 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 204 R C 1.865 178.116 176.300 -0.082 0.000 1.110 204 R CA 1.454 57.500 56.100 -0.090 0.000 0.988 204 R CB -0.996 29.259 30.300 -0.075 0.000 0.871 204 R HN 0.091 nan 8.270 nan 0.000 0.458 205 R N -0.715 119.725 120.500 -0.101 0.000 2.334 205 R HA 0.150 4.490 4.340 -0.000 0.000 0.220 205 R C 0.956 177.208 176.300 -0.080 0.000 0.917 205 R CA 0.406 56.452 56.100 -0.089 0.000 1.073 205 R CB 0.253 30.489 30.300 -0.106 0.000 1.056 205 R HN 0.579 nan 8.270 nan 0.000 0.506 206 G N 1.969 110.721 108.800 -0.079 0.000 2.283 206 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.280 206 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.280 206 G C 0.117 174.977 174.900 -0.067 0.000 1.029 206 G CA 0.224 45.284 45.100 -0.067 0.000 0.840 206 G HN 0.278 nan 8.290 nan 0.000 0.505 207 I N -0.082 120.437 120.570 -0.084 0.000 2.428 207 I HA 0.321 4.491 4.170 -0.000 0.000 0.296 207 I C 1.060 177.134 176.117 -0.073 0.000 0.985 207 I CA -1.168 60.085 61.300 -0.078 0.000 1.260 207 I CB 1.717 39.657 38.000 -0.101 0.000 1.389 207 I HN -0.116 nan 8.210 nan 0.000 0.484 208 V N 4.602 124.488 119.914 -0.047 0.000 2.529 208 V HA 0.023 4.143 4.120 -0.000 0.000 0.292 208 V C 0.436 176.503 176.094 -0.046 0.000 1.028 208 V CA 0.343 62.622 62.300 -0.036 0.000 1.074 208 V CB 0.952 32.773 31.823 -0.003 0.000 0.958 208 V HN 0.760 nan 8.190 nan 0.000 0.481 209 S N 6.359 122.026 115.700 -0.055 0.000 2.596 209 S HA 0.694 5.164 4.470 -0.000 0.000 0.318 209 S C -0.925 173.642 174.600 -0.055 0.000 1.097 209 S CA -0.665 57.496 58.200 -0.065 0.000 1.080 209 S CB 0.437 63.585 63.200 -0.086 0.000 0.991 209 S HN 0.569 nan 8.310 nan 0.000 0.471 210 L N 4.109 125.305 121.223 -0.045 0.000 2.346 210 L HA 0.730 5.069 4.340 -0.000 0.000 0.276 210 L C 0.775 177.612 176.870 -0.054 0.000 1.006 210 L CA -0.862 53.931 54.840 -0.078 0.000 0.817 210 L CB 2.001 43.996 42.059 -0.107 0.000 1.272 210 L HN 0.755 nan 8.230 nan 0.000 0.421 211 G N 0.455 109.211 108.800 -0.072 0.000 2.471 211 G HA2 0.707 4.667 3.960 -0.000 0.000 0.332 211 G HA3 0.707 4.667 3.960 -0.000 0.000 0.332 211 G C -0.631 174.230 174.900 -0.065 0.000 1.176 211 G CA -0.276 44.821 45.100 -0.005 0.000 0.949 211 G HN 0.538 nan 8.290 nan 0.000 0.488 212 T N -1.847 112.725 114.554 0.029 0.000 2.916 212 T HA 0.715 5.064 4.350 -0.000 0.000 0.292 212 T C -1.239 173.545 174.700 0.140 0.000 1.064 212 T CA -0.856 61.244 62.100 -0.000 0.000 1.011 212 T CB 2.674 71.520 68.868 -0.038 0.000 1.152 212 T HN 0.300 nan 8.240 nan 0.000 0.510 213 E N 1.813 122.104 120.200 0.153 0.000 2.279 213 E HA 0.356 4.706 4.350 -0.000 0.000 0.252 213 E C -0.575 176.064 176.600 0.064 0.000 0.894 213 E CA -0.361 56.114 56.400 0.126 0.000 0.785 213 E CB 1.673 31.474 29.700 0.169 0.000 1.237 213 E HN 0.656 nan 8.360 nan 0.000 0.418 214 L N 1.357 122.597 121.223 0.028 0.000 3.202 214 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 214 L C 0.807 177.662 176.870 -0.025 0.000 1.268 214 L CA -0.242 54.618 54.840 0.033 0.000 1.034 214 L CB 0.543 42.655 42.059 0.089 0.000 1.407 214 L HN 0.688 nan 8.230 nan 0.000 0.581 215 G N -0.880 107.852 108.800 -0.114 0.000 2.295 215 G HA2 0.387 4.347 3.960 -0.000 0.000 0.155 215 G HA3 0.387 4.347 3.960 -0.000 0.000 0.155 215 G C -0.292 174.465 174.900 -0.237 0.000 1.307 215 G CA 0.112 45.112 45.100 -0.166 0.000 1.140 215 G HN 0.464 nan 8.290 nan 0.000 0.470 216 G N -3.666 105.037 108.800 -0.162 0.000 2.247 216 G HA2 0.416 4.376 3.960 -0.000 0.000 0.229 216 G HA3 0.416 4.376 3.960 -0.000 0.000 0.229 216 G C -0.042 174.869 174.900 0.018 0.000 1.345 216 G CA 0.680 45.692 45.100 -0.147 0.000 1.100 216 G HN 2.178 nan 8.290 nan 0.000 0.473 217 W N 0.348 121.567 121.300 -0.136 0.000 4.551 217 W HA -0.104 4.555 4.660 -0.000 0.000 0.343 217 W C 1.903 178.334 176.519 -0.146 0.000 1.269 217 W CA 2.655 59.935 57.345 -0.108 0.000 0.799 217 W CB -1.720 27.695 29.460 -0.075 0.000 2.352 217 W HN 2.694 nan 8.180 nan 0.000 1.462 218 G N -0.159 108.567 108.800 -0.124 0.000 2.175 218 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.265 218 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.265 218 G C 0.442 175.386 174.900 0.074 0.000 0.979 218 G CA 1.277 46.146 45.100 -0.386 0.000 0.663 218 G HN 0.732 nan 8.290 nan 0.000 0.533 219 R N -1.425 119.182 120.500 0.178 0.000 2.939 219 R HA 0.817 5.157 4.340 -0.000 0.000 0.254 219 R C -0.468 175.983 176.300 0.252 0.000 1.123 219 R CA -1.020 55.190 56.100 0.184 0.000 1.020 219 R CB 0.946 31.322 30.300 0.128 0.000 1.206 219 R HN 0.285 nan 8.270 nan 0.000 0.491 220 V N 1.921 121.905 119.914 0.117 0.000 2.432 220 V HA 0.296 4.416 4.120 -0.000 0.000 0.275 220 V C -0.358 175.785 176.094 0.082 0.000 1.043 220 V CA -0.747 61.626 62.300 0.123 0.000 0.925 220 V CB 1.117 32.947 31.823 0.013 0.000 0.985 220 V HN 0.748 nan 8.190 nan 0.000 0.466 221 N N 4.432 123.180 118.700 0.079 0.000 2.426 221 N HA 0.328 5.068 4.740 -0.000 0.000 0.257 221 N C 0.874 176.406 175.510 0.037 0.000 1.002 221 N CA -0.259 52.816 53.050 0.042 0.000 0.942 221 N CB 1.407 39.901 38.487 0.011 0.000 1.112 221 N HN 0.603 nan 8.380 nan 0.000 0.499 222 I N 2.067 122.654 120.570 0.028 0.000 2.163 222 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 222 I C 1.999 178.129 176.117 0.022 0.000 1.085 222 I CA 0.981 62.295 61.300 0.024 0.000 1.347 222 I CB 0.083 38.094 38.000 0.018 0.000 1.044 222 I HN 0.543 nan 8.210 nan 0.000 0.408 223 E N 0.822 121.034 120.200 0.019 0.000 2.106 223 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 223 E C 2.243 178.862 176.600 0.032 0.000 0.984 223 E CA 1.266 57.678 56.400 0.020 0.000 0.806 223 E CB -0.430 29.280 29.700 0.017 0.000 0.750 223 E HN 0.556 nan 8.360 nan 0.000 0.458 224 G N 1.122 109.942 108.800 0.034 0.000 2.446 224 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 224 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 224 G C 1.841 176.780 174.900 0.066 0.000 1.168 224 G CA 1.234 46.366 45.100 0.053 0.000 0.771 224 G HN 0.197 nan 8.290 nan 0.000 0.551 225 V N 0.753 120.700 119.914 0.055 0.000 2.287 225 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 225 V C 2.780 178.895 176.094 0.035 0.000 1.053 225 V CA 2.301 64.632 62.300 0.052 0.000 1.027 225 V CB -0.576 31.272 31.823 0.043 0.000 0.646 225 V HN 0.407 nan 8.190 nan 0.000 0.447 226 R N -0.146 120.368 120.500 0.023 0.000 2.083 226 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 226 R C 2.283 178.577 176.300 -0.009 0.000 1.137 226 R CA 2.084 58.187 56.100 0.004 0.000 0.951 226 R CB -0.338 29.964 30.300 0.003 0.000 0.851 226 R HN 0.485 nan 8.270 nan 0.000 0.434 227 I N -0.207 120.372 120.570 0.016 0.000 2.315 227 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 227 I C 2.441 178.555 176.117 -0.006 0.000 1.117 227 I CA 1.346 62.658 61.300 0.019 0.000 1.404 227 I CB -0.506 37.549 38.000 0.091 0.000 1.071 227 I HN 0.411 nan 8.210 nan 0.000 0.419 228 G N 0.754 109.599 108.800 0.075 0.000 2.402 228 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 228 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 228 G C 1.746 176.629 174.900 -0.028 0.000 1.162 228 G CA 0.377 45.550 45.100 0.121 0.000 0.777 228 G HN 0.281 nan 8.290 nan 0.000 0.539 229 K N -0.113 120.268 120.400 -0.032 0.000 2.057 229 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 229 K C 2.557 179.084 176.600 -0.121 0.000 1.049 229 K CA 0.927 57.184 56.287 -0.051 0.000 0.931 229 K CB -0.124 32.361 32.500 -0.025 0.000 0.714 229 K HN 0.184 nan 8.250 nan 0.000 0.440 230 R N 0.603 121.007 120.500 -0.160 0.000 2.066 230 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 230 R C 2.353 178.433 176.300 -0.367 0.000 1.131 230 R CA 1.594 57.573 56.100 -0.201 0.000 0.955 230 R CB -0.479 29.726 30.300 -0.159 0.000 0.851 230 R HN 0.270 nan 8.270 nan 0.000 0.432 231 G N 2.113 110.489 108.800 -0.707 0.000 2.440 231 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 231 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 231 G C 1.502 175.883 174.900 -0.864 0.000 1.154 231 G CA 1.187 45.364 45.100 -1.540 0.000 0.767 231 G HN 0.553 nan 8.290 nan 0.000 0.552 232 I N -1.721 118.589 120.570 -0.433 0.000 2.394 232 I HA 0.027 4.197 4.170 -0.000 0.000 0.251 232 I C 2.463 178.536 176.117 -0.074 0.000 1.136 232 I CA 0.785 62.024 61.300 -0.102 0.000 1.425 232 I CB -0.301 37.712 38.000 0.022 0.000 1.079 232 I HN 0.084 nan 8.210 nan 0.000 0.425 233 L N 1.283 122.439 121.223 -0.111 0.000 2.027 233 L HA -0.167 4.172 4.340 -0.000 0.000 0.206 233 L C 2.495 179.330 176.870 -0.057 0.000 1.074 233 L CA 1.558 56.358 54.840 -0.066 0.000 0.745 233 L CB -0.957 41.060 42.059 -0.069 0.000 0.898 233 L HN 0.333 nan 8.230 nan 0.000 0.433 234 N N -0.130 118.504 118.700 -0.109 0.000 2.094 234 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 234 N C 1.801 177.320 175.510 0.015 0.000 1.023 234 N CA 1.161 54.170 53.050 -0.069 0.000 0.857 234 N CB -0.557 37.846 38.487 -0.140 0.000 1.013 234 N HN 0.099 nan 8.380 nan 0.000 0.426 235 V N 1.366 121.293 119.914 0.021 0.000 2.358 235 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 235 V C 2.337 178.505 176.094 0.123 0.000 1.047 235 V CA 1.035 63.407 62.300 0.119 0.000 1.035 235 V CB -0.453 31.467 31.823 0.161 0.000 0.658 235 V HN 0.254 nan 8.190 nan 0.000 0.452 236 L N -0.498 120.766 121.223 0.067 0.000 2.042 236 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 236 L C 2.598 179.497 176.870 0.047 0.000 1.076 236 L CA 1.831 56.702 54.840 0.051 0.000 0.749 236 L CB -0.631 41.445 42.059 0.029 0.000 0.893 236 L HN 0.307 nan 8.230 nan 0.000 0.432 237 K N -1.008 119.421 120.400 0.047 0.000 2.002 237 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 237 K C 2.121 178.761 176.600 0.066 0.000 1.048 237 K CA 1.605 57.918 56.287 0.042 0.000 0.930 237 K CB -0.404 32.116 32.500 0.033 0.000 0.714 237 K HN 0.221 nan 8.250 nan 0.000 0.438 238 H N 0.874 119.948 119.070 0.006 0.000 2.289 238 H HA -0.118 4.437 4.556 -0.000 0.000 0.294 238 H C 1.584 176.920 175.328 0.012 0.000 1.095 238 H CA 2.014 58.070 56.048 0.013 0.000 1.256 238 H CB 0.051 29.829 29.762 0.026 0.000 1.359 238 H HN 0.034 nan 8.280 nan 0.000 0.487 239 M N -0.304 119.272 119.600 -0.040 0.000 2.659 239 M HA 0.155 4.635 4.480 -0.000 0.000 0.243 239 M C 1.506 177.763 176.300 -0.072 0.000 1.111 239 M CA 0.991 56.233 55.300 -0.097 0.000 1.070 239 M CB -0.666 31.938 32.600 0.007 0.000 1.525 239 M HN 0.666 nan 8.290 nan 0.000 0.517 240 G N 0.082 108.851 108.800 -0.051 0.000 2.143 240 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 240 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 240 G C 0.813 175.705 174.900 -0.014 0.000 0.991 240 G CA 0.400 45.480 45.100 -0.034 0.000 0.689 240 G HN 0.364 nan 8.290 nan 0.000 0.522 241 V N 0.397 120.309 119.914 -0.002 0.000 2.649 241 V HA 0.264 4.384 4.120 -0.000 0.000 0.248 241 V C 1.545 177.643 176.094 0.007 0.000 1.054 241 V CA 1.885 64.189 62.300 0.006 0.000 1.073 241 V CB -0.318 31.515 31.823 0.017 0.000 0.699 241 V HN 0.785 nan 8.190 nan 0.000 0.463 242 I N -2.479 118.095 120.570 0.008 0.000 2.892 242 I HA 0.611 4.780 4.170 -0.000 0.000 0.306 242 I C -0.423 175.695 176.117 0.003 0.000 1.078 242 I CA -1.016 60.287 61.300 0.005 0.000 1.032 242 I CB 1.950 39.954 38.000 0.006 0.000 1.229 242 I HN -0.045 nan 8.210 nan 0.000 0.435 243 E N 2.249 122.449 120.200 0.001 0.000 2.398 243 E HA 0.551 4.900 4.350 -0.000 0.000 0.263 243 E C 0.161 176.761 176.600 0.000 0.000 1.046 243 E CA 0.303 56.702 56.400 -0.001 0.000 0.908 243 E CB 0.703 30.402 29.700 -0.002 0.000 0.963 243 E HN 1.094 nan 8.360 nan 0.000 0.431 244 G N 0.853 109.654 108.800 0.001 0.000 2.497 244 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 244 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 244 G C -0.528 174.376 174.900 0.007 0.000 1.288 244 G CA -0.497 44.604 45.100 0.001 0.000 0.899 244 G HN 0.663 nan 8.290 nan 0.000 0.608 245 T N -0.334 114.224 114.554 0.007 0.000 2.895 245 T HA 0.778 5.128 4.350 -0.000 0.000 0.283 245 T C -2.366 172.340 174.700 0.011 0.000 1.014 245 T CA -1.421 60.689 62.100 0.016 0.000 1.037 245 T CB 1.946 70.824 68.868 0.016 0.000 1.006 245 T HN 0.467 nan 8.240 nan 0.000 0.468 246 P HA 0.094 nan 4.420 nan 0.000 0.264 246 P C -0.603 176.688 177.300 -0.015 0.000 1.179 246 P CA 0.195 63.295 63.100 0.001 0.000 0.763 246 P CB 0.234 31.942 31.700 0.013 0.000 0.806 247 E N 0.877 121.056 120.200 -0.034 0.000 2.129 247 E HA 0.270 4.620 4.350 -0.000 0.000 0.268 247 E C 0.143 176.716 176.600 -0.046 0.000 0.900 247 E CA -0.283 56.095 56.400 -0.036 0.000 0.755 247 E CB 0.931 30.608 29.700 -0.037 0.000 1.117 247 E HN 0.437 nan 8.360 nan 0.000 0.410 248 T N -1.393 113.139 114.554 -0.037 0.000 3.170 248 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 248 T C 0.512 175.188 174.700 -0.040 0.000 0.992 248 T CA -0.399 61.676 62.100 -0.041 0.000 0.909 248 T CB 0.447 69.293 68.868 -0.036 0.000 1.133 248 T HN 0.363 nan 8.240 nan 0.000 0.530 249 A N 2.055 124.854 122.820 -0.035 0.000 2.425 249 A HA 0.589 4.909 4.320 -0.000 0.000 0.249 249 A C 0.221 177.783 177.584 -0.037 0.000 1.084 249 A CA -0.379 51.638 52.037 -0.033 0.000 0.781 249 A CB 0.321 19.306 19.000 -0.025 0.000 1.019 249 A HN 0.443 nan 8.150 nan 0.000 0.490 250 Q N 0.739 120.515 119.800 -0.041 0.000 2.222 250 Q HA 0.263 4.603 4.340 -0.000 0.000 0.252 250 Q C 1.078 177.061 176.000 -0.030 0.000 0.926 250 Q CA -0.550 55.226 55.803 -0.044 0.000 0.899 250 Q CB 1.475 30.170 28.738 -0.071 0.000 1.250 250 Q HN 0.910 nan 8.270 nan 0.000 0.441 251 R N 1.819 122.305 120.500 -0.022 0.000 2.096 251 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 251 R C 1.460 177.756 176.300 -0.007 0.000 1.139 251 R CA 2.097 58.191 56.100 -0.010 0.000 0.952 251 R CB -0.584 29.715 30.300 -0.002 0.000 0.854 251 R HN 0.790 nan 8.270 nan 0.000 0.436 252 G N -1.971 106.823 108.800 -0.010 0.000 3.061 252 G HA2 0.246 4.206 3.960 -0.000 0.000 0.208 252 G HA3 0.246 4.206 3.960 -0.000 0.000 0.208 252 G C 0.804 175.698 174.900 -0.010 0.000 1.175 252 G CA 0.357 45.455 45.100 -0.004 0.000 0.812 252 G HN 0.673 nan 8.290 nan 0.000 0.523 253 G N -0.981 107.810 108.800 -0.016 0.000 2.254 253 G HA2 0.081 4.041 3.960 -0.000 0.000 0.225 253 G HA3 0.081 4.041 3.960 -0.000 0.000 0.225 253 G C 0.808 175.694 174.900 -0.023 0.000 1.003 253 G CA 0.267 45.357 45.100 -0.016 0.000 0.622 253 G HN 1.393 nan 8.290 nan 0.000 0.507 254 A N 0.510 123.309 122.820 -0.035 0.000 2.507 254 A HA 0.676 4.996 4.320 -0.000 0.000 0.235 254 A C 1.743 179.301 177.584 -0.044 0.000 1.070 254 A CA 1.229 53.239 52.037 -0.044 0.000 0.768 254 A CB 0.376 19.335 19.000 -0.068 0.000 1.011 254 A HN 1.855 nan 8.150 nan 0.000 0.502 255 A N 1.101 123.898 122.820 -0.039 0.000 2.132 255 A HA 0.508 4.828 4.320 -0.000 0.000 0.213 255 A C 1.119 178.677 177.584 -0.042 0.000 1.154 255 A CA 1.368 53.385 52.037 -0.033 0.000 0.753 255 A CB -0.369 18.618 19.000 -0.022 0.000 0.826 255 A HN 2.011 nan 8.150 nan 0.000 0.469 256 G N -2.302 106.461 108.800 -0.061 0.000 2.606 256 G HA2 0.448 4.408 3.960 -0.000 0.000 0.300 256 G HA3 0.448 4.408 3.960 -0.000 0.000 0.300 256 G C -0.858 173.970 174.900 -0.120 0.000 1.360 256 G CA -0.170 44.885 45.100 -0.074 0.000 0.783 256 G HN -0.036 nan 8.290 nan 0.000 0.484 257 T N 0.528 114.992 114.554 -0.151 0.000 2.928 257 T HA 0.271 4.621 4.350 -0.000 0.000 0.305 257 T C 0.596 175.113 174.700 -0.305 0.000 1.035 257 T CA 0.371 62.331 62.100 -0.234 0.000 1.145 257 T CB 0.544 69.254 68.868 -0.262 0.000 0.963 257 T HN 0.525 nan 8.240 nan 0.000 0.545 258 R N 2.277 122.604 120.500 -0.287 0.000 2.229 258 R HA 0.158 4.498 4.340 -0.000 0.000 0.328 258 R C -0.237 175.942 176.300 -0.202 0.000 1.009 258 R CA -0.666 55.316 56.100 -0.197 0.000 0.864 258 R CB 0.348 30.600 30.300 -0.081 0.000 1.085 258 R HN 0.676 nan 8.270 nan 0.000 0.453 259 H N 5.204 124.277 119.070 0.006 0.000 2.803 259 H HA 0.192 4.748 4.556 -0.000 0.000 0.330 259 H C 0.250 175.590 175.328 0.020 0.000 1.057 259 H CA 0.428 56.452 56.048 -0.039 0.000 1.458 259 H CB 0.861 30.579 29.762 -0.072 0.000 1.470 259 H HN 0.394 nan 8.280 nan 0.000 0.560 260 M N 2.922 122.553 119.600 0.052 0.000 2.704 260 M HA 0.470 4.950 4.480 -0.000 0.000 0.284 260 M C -0.044 176.220 176.300 -0.061 0.000 1.275 260 M CA -0.759 54.533 55.300 -0.013 0.000 0.811 260 M CB 2.493 34.996 32.600 -0.161 0.000 1.741 260 M HN 0.648 nan 8.290 nan 0.000 0.458 261 M N 0.038 119.584 119.600 -0.089 0.000 2.578 261 M HA 0.842 5.321 4.480 -0.000 0.000 0.276 261 M C -1.961 174.233 176.300 -0.177 0.000 1.245 261 M CA -0.892 54.352 55.300 -0.094 0.000 0.871 261 M CB 2.515 35.178 32.600 0.106 0.000 1.722 261 M HN 0.272 nan 8.290 nan 0.000 0.473 262 V N 1.492 121.299 119.914 -0.179 0.000 2.525 262 V HA 0.840 4.959 4.120 -0.000 0.000 0.299 262 V C 0.311 176.381 176.094 -0.039 0.000 1.034 262 V CA 0.262 62.481 62.300 -0.135 0.000 0.863 262 V CB 1.123 32.847 31.823 -0.165 0.000 0.999 262 V HN 1.122 nan 8.190 nan 0.000 0.423 263 R N 2.259 122.753 120.500 -0.009 0.000 2.676 263 R HA 0.670 5.010 4.340 -0.000 0.000 0.241 263 R C 0.502 176.829 176.300 0.044 0.000 0.964 263 R CA 0.907 57.017 56.100 0.015 0.000 1.054 263 R CB -0.223 30.061 30.300 -0.028 0.000 1.603 263 R HN 0.874 nan 8.270 nan 0.000 0.577 264 E N 0.090 120.321 120.200 0.051 0.000 2.214 264 E HA 0.739 5.089 4.350 -0.000 0.000 0.274 264 E C 1.177 177.869 176.600 0.154 0.000 0.977 264 E CA -0.076 56.362 56.400 0.063 0.000 0.827 264 E CB 1.457 31.173 29.700 0.026 0.000 1.130 264 E HN 0.886 nan 8.360 nan 0.000 0.394 265 A N 0.926 123.818 122.820 0.120 0.000 2.024 265 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 265 A C 1.539 179.249 177.584 0.210 0.000 1.164 265 A CA 1.937 54.059 52.037 0.142 0.000 0.643 265 A CB -0.267 18.753 19.000 0.033 0.000 0.806 265 A HN 0.699 nan 8.150 nan 0.000 0.451 266 D N -0.191 120.284 120.400 0.125 0.000 2.309 266 D HA 0.018 4.658 4.640 -0.000 0.000 0.212 266 D C 1.975 178.327 176.300 0.086 0.000 0.968 266 D CA 1.076 55.130 54.000 0.090 0.000 0.882 266 D CB -0.167 40.659 40.800 0.044 0.000 0.918 266 D HN 0.456 nan 8.370 nan 0.000 0.503 267 A N -0.560 122.307 122.820 0.077 0.000 2.119 267 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 267 A C 0.293 177.758 177.584 -0.198 0.000 1.153 267 A CA 0.465 52.447 52.037 -0.092 0.000 0.692 267 A CB -0.366 18.505 19.000 -0.214 0.000 0.799 267 A HN 0.182 nan 8.150 nan 0.000 0.458 268 Y N -0.753 119.549 120.300 0.004 0.000 2.320 268 Y HA 0.452 5.002 4.550 -0.000 0.000 0.334 268 Y C -0.021 175.874 175.900 -0.009 0.000 1.055 268 Y CA -0.691 57.402 58.100 -0.011 0.000 1.143 268 Y CB 1.383 39.824 38.460 -0.031 0.000 1.193 268 Y HN -0.133 nan 8.280 nan 0.000 0.477 269 V N 5.777 125.748 119.914 0.095 0.000 2.350 269 V HA 0.282 4.402 4.120 -0.000 0.000 0.276 269 V C -0.066 176.022 176.094 -0.010 0.000 1.028 269 V CA -0.674 61.632 62.300 0.011 0.000 0.860 269 V CB 0.550 32.328 31.823 -0.075 0.000 0.990 269 V HN 0.686 nan 8.190 nan 0.000 0.453 270 M N 3.790 123.384 119.600 -0.009 0.000 2.363 270 M HA 0.587 5.067 4.480 -0.000 0.000 0.343 270 M C 0.168 176.434 176.300 -0.057 0.000 1.165 270 M CA -0.596 54.696 55.300 -0.014 0.000 1.046 270 M CB 1.634 34.238 32.600 0.007 0.000 1.648 270 M HN 0.610 nan 8.290 nan 0.000 0.452 271 A N 4.259 127.041 122.820 -0.064 0.000 2.347 271 A HA 0.541 4.861 4.320 -0.000 0.000 0.287 271 A C -1.755 175.836 177.584 0.012 0.000 1.199 271 A CA -1.089 50.919 52.037 -0.048 0.000 0.851 271 A CB -0.288 18.679 19.000 -0.055 0.000 1.118 271 A HN 0.588 nan 8.150 nan 0.000 0.525 272 P HA 0.023 nan 4.420 nan 0.000 0.225 272 P C 0.123 177.476 177.300 0.089 0.000 1.156 272 P CA 0.951 64.086 63.100 0.059 0.000 0.787 272 P CB 0.323 32.065 31.700 0.068 0.000 0.802 273 R N -1.955 118.624 120.500 0.131 0.000 2.707 273 R HA 0.397 4.736 4.340 -0.000 0.000 0.272 273 R C -0.613 175.796 176.300 0.181 0.000 1.011 273 R CA -0.434 55.781 56.100 0.191 0.000 0.893 273 R CB 0.653 31.166 30.300 0.355 0.000 1.233 273 R HN -0.210 nan 8.270 nan 0.000 0.464 274 T N 0.877 115.540 114.554 0.181 0.000 2.884 274 T HA 0.605 4.955 4.350 -0.000 0.000 0.298 274 T C 0.429 175.236 174.700 0.177 0.000 0.998 274 T CA 0.391 62.577 62.100 0.144 0.000 1.124 274 T CB 1.201 70.137 68.868 0.112 0.000 0.931 274 T HN 0.757 nan 8.240 nan 0.000 0.531 275 G N 1.546 110.398 108.800 0.087 0.000 2.360 275 G HA2 0.360 4.320 3.960 -0.000 0.000 0.276 275 G HA3 0.360 4.320 3.960 -0.000 0.000 0.276 275 G C -2.054 172.856 174.900 0.017 0.000 1.256 275 G CA -0.950 44.156 45.100 0.010 0.000 0.890 275 G HN 0.688 nan 8.290 nan 0.000 0.486 276 L N 1.174 122.388 121.223 -0.015 0.000 2.259 276 L HA 0.769 5.109 4.340 -0.000 0.000 0.288 276 L C -0.849 176.124 176.870 0.170 0.000 1.051 276 L CA -1.162 53.717 54.840 0.066 0.000 0.824 276 L CB 0.274 42.342 42.059 0.015 0.000 1.206 276 L HN 0.437 nan 8.230 nan 0.000 0.429 277 F N 4.938 124.928 119.950 0.066 0.000 2.421 277 F HA 0.332 4.858 4.527 -0.000 0.000 0.358 277 F C 0.357 176.257 175.800 0.167 0.000 1.115 277 F CA -0.283 57.785 58.000 0.112 0.000 1.160 277 F CB 0.603 39.656 39.000 0.087 0.000 1.123 277 F HN 0.644 nan 8.300 nan 0.000 0.508 278 E N 9.202 129.093 120.200 -0.516 0.000 2.081 278 E HA 0.335 4.685 4.350 -0.000 0.000 0.276 278 E C -2.696 173.466 176.600 -0.730 0.000 0.950 278 E CA -2.441 53.743 56.400 -0.361 0.000 0.776 278 E CB 1.074 30.835 29.700 0.102 0.000 1.094 278 E HN 0.291 nan 8.360 nan 0.000 0.402 279 P HA 0.083 nan 4.420 nan 0.000 0.278 279 P C 0.348 177.607 177.300 -0.069 0.000 1.258 279 P CA -0.232 62.757 63.100 -0.186 0.000 0.811 279 P CB 1.435 33.255 31.700 0.199 0.000 1.063 280 T N -4.006 110.541 114.554 -0.012 0.000 3.015 280 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 280 T C 0.621 175.144 174.700 -0.296 0.000 1.057 280 T CA 0.538 62.596 62.100 -0.070 0.000 1.066 280 T CB -0.304 68.580 68.868 0.027 0.000 0.959 280 T HN 0.443 nan 8.240 nan 0.000 0.488 281 H N -0.512 118.561 119.070 0.007 0.000 2.980 281 H HA 0.459 5.015 4.556 -0.000 0.000 0.367 281 H C -1.409 173.925 175.328 0.011 0.000 1.206 281 H CA -0.807 55.226 56.048 -0.024 0.000 1.126 281 H CB 1.555 31.378 29.762 0.102 0.000 1.838 281 H HN 0.054 nan 8.280 nan 0.000 0.552 282 Y N 0.088 120.547 120.300 0.265 0.000 2.519 282 Y HA 0.186 4.736 4.550 -0.000 0.000 0.324 282 Y C 0.843 176.811 175.900 0.113 0.000 1.214 282 Y CA -1.067 57.145 58.100 0.187 0.000 1.260 282 Y CB 0.793 39.340 38.460 0.145 0.000 1.311 282 Y HN 0.353 nan 8.280 nan 0.000 0.505 283 V N -0.119 119.916 119.914 0.201 0.000 2.843 283 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 283 V C 0.981 177.133 176.094 0.098 0.000 1.120 283 V CA 0.479 62.825 62.300 0.076 0.000 1.254 283 V CB -0.091 31.683 31.823 -0.082 0.000 0.901 283 V HN 1.295 nan 8.190 nan 0.000 0.503 284 G N 2.317 111.168 108.800 0.085 0.000 2.195 284 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 284 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 284 G C -0.013 174.938 174.900 0.084 0.000 0.984 284 G CA 0.346 45.502 45.100 0.092 0.000 0.633 284 G HN 0.998 nan 8.290 nan 0.000 0.525 285 E N 1.015 121.268 120.200 0.088 0.000 2.216 285 E HA 0.448 4.798 4.350 -0.000 0.000 0.279 285 E C -0.086 176.487 176.600 -0.044 0.000 0.997 285 E CA -0.531 55.919 56.400 0.083 0.000 0.817 285 E CB 1.050 30.878 29.700 0.213 0.000 1.096 285 E HN 0.490 nan 8.360 nan 0.000 0.393 286 E N 1.460 121.626 120.200 -0.056 0.000 2.360 286 E HA 0.196 4.546 4.350 -0.000 0.000 0.269 286 E C -0.346 176.070 176.600 -0.306 0.000 1.022 286 E CA -0.292 56.022 56.400 -0.145 0.000 0.887 286 E CB 1.075 30.729 29.700 -0.078 0.000 0.990 286 E HN 0.248 nan 8.360 nan 0.000 0.426 287 V N -1.342 118.320 119.914 -0.419 0.000 3.102 287 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 287 V C -0.480 175.371 176.094 -0.404 0.000 1.135 287 V CA -0.976 60.931 62.300 -0.657 0.000 1.022 287 V CB 1.644 32.668 31.823 -1.332 0.000 1.056 287 V HN 0.742 nan 8.190 nan 0.000 0.436 288 R N 0.062 120.376 120.500 -0.310 0.000 2.744 288 R HA 0.790 5.129 4.340 -0.000 0.000 0.279 288 R C 0.042 176.317 176.300 -0.042 0.000 0.977 288 R CA -0.148 55.871 56.100 -0.134 0.000 0.906 288 R CB 0.756 31.013 30.300 -0.071 0.000 1.197 288 R HN 1.129 nan 8.270 nan 0.000 0.463 289 T N 1.171 115.716 114.554 -0.015 0.000 2.933 289 T HA 0.368 4.718 4.350 -0.000 0.000 0.306 289 T C 1.621 176.352 174.700 0.051 0.000 1.045 289 T CA 1.677 63.797 62.100 0.033 0.000 1.143 289 T CB 0.600 69.477 68.868 0.014 0.000 1.003 289 T HN 2.039 nan 8.240 nan 0.000 0.540 290 G N 2.509 111.353 108.800 0.073 0.000 2.205 290 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.261 290 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.261 290 G C 0.030 174.967 174.900 0.061 0.000 0.980 290 G CA 0.445 45.575 45.100 0.051 0.000 0.632 290 G HN 1.024 nan 8.290 nan 0.000 0.533 291 E N 0.893 121.164 120.200 0.118 0.000 2.349 291 E HA 0.556 4.906 4.350 -0.000 0.000 0.265 291 E C 0.081 176.738 176.600 0.095 0.000 1.064 291 E CA -0.104 56.375 56.400 0.132 0.000 0.886 291 E CB 0.474 30.271 29.700 0.162 0.000 1.036 291 E HN 0.088 nan 8.360 nan 0.000 0.413 292 T N 2.319 116.864 114.554 -0.016 0.000 2.822 292 T HA 0.129 4.479 4.350 -0.000 0.000 0.288 292 T C 0.940 175.465 174.700 -0.291 0.000 0.991 292 T CA 0.295 62.253 62.100 -0.237 0.000 1.176 292 T CB 0.889 69.542 68.868 -0.359 0.000 0.951 292 T HN 0.651 nan 8.240 nan 0.000 0.526 293 A N 3.038 125.498 122.820 -0.600 0.000 2.081 293 A HA 0.594 4.913 4.320 -0.000 0.000 0.214 293 A C 1.367 178.792 177.584 -0.266 0.000 1.158 293 A CA 0.805 52.402 52.037 -0.733 0.000 0.724 293 A CB -0.243 18.204 19.000 -0.922 0.000 0.826 293 A HN 1.272 nan 8.150 nan 0.000 0.463 294 G N -2.881 105.594 108.800 -0.542 0.000 2.350 294 G HA2 0.285 4.244 3.960 -0.000 0.000 0.282 294 G HA3 0.285 4.244 3.960 -0.000 0.000 0.282 294 G C -1.618 172.820 174.900 -0.770 0.000 1.314 294 G CA -0.555 44.094 45.100 -0.752 0.000 0.915 294 G HN 0.397 nan 8.290 nan 0.000 0.499 295 W N -0.385 120.725 121.300 -0.317 0.000 3.022 295 W HA 0.576 5.236 4.660 -0.000 0.000 0.335 295 W C -0.642 175.764 176.519 -0.188 0.000 1.133 295 W CA -0.857 56.358 57.345 -0.217 0.000 1.219 295 W CB 1.950 31.178 29.460 -0.387 0.000 1.409 295 W HN 0.403 nan 8.180 nan 0.000 0.507 296 I N 3.535 124.161 120.570 0.094 0.000 2.291 296 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 296 I C 0.481 176.285 176.117 -0.522 0.000 1.050 296 I CA -0.537 60.711 61.300 -0.088 0.000 1.245 296 I CB 0.390 38.335 38.000 -0.091 0.000 1.405 296 I HN 0.200 nan 8.210 nan 0.000 0.478 297 H N 6.260 125.112 119.070 -0.363 0.000 2.582 297 H HA 0.227 4.783 4.556 -0.000 0.000 0.345 297 H C -0.825 174.127 175.328 -0.626 0.000 1.104 297 H CA -0.055 55.774 56.048 -0.365 0.000 1.390 297 H CB 1.260 30.928 29.762 -0.157 0.000 1.461 297 H HN 0.386 nan 8.280 nan 0.000 0.551 298 F N 1.802 121.844 119.950 0.152 0.000 2.334 298 F HA 0.058 4.584 4.527 -0.000 0.000 0.343 298 F C 1.488 177.337 175.800 0.082 0.000 1.136 298 F CA -0.596 57.464 58.000 0.101 0.000 1.237 298 F CB 0.316 39.358 39.000 0.069 0.000 1.525 298 F HN 0.360 nan 8.300 nan 0.000 0.528 299 V N -1.077 118.926 119.914 0.149 0.000 3.078 299 V HA -0.144 3.976 4.120 -0.000 0.000 0.265 299 V C 1.964 178.112 176.094 0.090 0.000 1.122 299 V CA 1.710 64.066 62.300 0.093 0.000 1.141 299 V CB -0.410 31.432 31.823 0.031 0.000 0.735 299 V HN 0.641 nan 8.190 nan 0.000 0.498 300 E N 0.685 120.956 120.200 0.118 0.000 2.268 300 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 300 E C -0.218 176.433 176.600 0.085 0.000 0.995 300 E CA 0.732 57.187 56.400 0.092 0.000 0.836 300 E CB -0.384 29.375 29.700 0.099 0.000 0.763 300 E HN 0.644 nan 8.360 nan 0.000 0.491 301 D N 1.638 122.106 120.400 0.113 0.000 2.193 301 D HA 0.210 4.850 4.640 -0.000 0.000 0.244 301 D C 0.145 176.489 176.300 0.073 0.000 1.064 301 D CA -0.565 53.486 54.000 0.086 0.000 0.845 301 D CB 2.203 43.064 40.800 0.102 0.000 1.148 301 D HN 0.026 nan 8.370 nan 0.000 0.464 302 V N -0.018 119.924 119.914 0.047 0.000 3.133 302 V HA 0.288 4.408 4.120 -0.000 0.000 0.305 302 V C 0.792 176.910 176.094 0.041 0.000 1.084 302 V CA -0.404 61.919 62.300 0.038 0.000 1.089 302 V CB 0.923 32.760 31.823 0.024 0.000 1.073 302 V HN 0.623 nan 8.190 nan 0.000 0.477 303 D N -1.067 119.354 120.400 0.036 0.000 3.177 303 D HA -0.192 4.447 4.640 -0.000 0.000 0.179 303 D C 0.800 177.127 176.300 0.044 0.000 1.613 303 D CA 2.316 56.335 54.000 0.031 0.000 2.105 303 D CB -1.655 39.156 40.800 0.020 0.000 1.351 303 D HN 0.919 nan 8.370 nan 0.000 0.417 304 T N 1.958 116.549 114.554 0.062 0.000 2.831 304 T HA 0.392 4.741 4.350 -0.000 0.000 0.291 304 T C 0.586 175.364 174.700 0.130 0.000 0.981 304 T CA 0.593 62.744 62.100 0.084 0.000 1.174 304 T CB 0.961 69.882 68.868 0.089 0.000 0.929 304 T HN 0.417 nan 8.240 nan 0.000 0.532 305 A N 6.418 129.302 122.820 0.107 0.000 2.407 305 A HA 0.546 4.866 4.320 -0.000 0.000 0.248 305 A C -1.722 175.970 177.584 0.180 0.000 1.082 305 A CA -1.427 50.672 52.037 0.102 0.000 0.785 305 A CB -0.206 18.834 19.000 0.068 0.000 1.020 305 A HN 0.569 nan 8.150 nan 0.000 0.489 306 P HA 0.251 nan 4.420 nan 0.000 0.272 306 P C -0.777 176.644 177.300 0.201 0.000 1.230 306 P CA -0.371 62.740 63.100 0.020 0.000 0.788 306 P CB 0.436 31.881 31.700 -0.424 0.000 0.949 307 L N 1.311 122.683 121.223 0.248 0.000 2.265 307 L HA 0.280 4.620 4.340 -0.000 0.000 0.288 307 L C 0.377 177.359 176.870 0.185 0.000 1.058 307 L CA -0.360 54.635 54.840 0.259 0.000 0.809 307 L CB 0.020 42.279 42.059 0.332 0.000 1.179 307 L HN 0.381 nan 8.230 nan 0.000 0.429 308 E N 5.189 125.472 120.200 0.138 0.000 2.313 308 E HA 0.385 4.734 4.350 -0.000 0.000 0.276 308 E C -1.424 175.111 176.600 -0.108 0.000 1.031 308 E CA -0.468 55.881 56.400 -0.083 0.000 0.857 308 E CB 0.736 30.405 29.700 -0.052 0.000 1.040 308 E HN 0.672 nan 8.360 nan 0.000 0.408 309 L N 4.786 125.885 121.223 -0.207 0.000 2.342 309 L HA 0.508 4.847 4.340 -0.000 0.000 0.271 309 L C -0.460 176.264 176.870 -0.245 0.000 1.008 309 L CA -1.026 53.728 54.840 -0.142 0.000 0.818 309 L CB 1.372 43.398 42.059 -0.055 0.000 1.296 309 L HN 0.481 nan 8.230 nan 0.000 0.427 310 L N 1.287 122.396 121.223 -0.190 0.000 2.346 310 L HA 0.488 4.827 4.340 -0.000 0.000 0.274 310 L C -0.871 175.877 176.870 -0.203 0.000 1.007 310 L CA -0.911 53.813 54.840 -0.192 0.000 0.818 310 L CB 1.595 43.609 42.059 -0.075 0.000 1.284 310 L HN 0.352 nan 8.230 nan 0.000 0.424 311 Y N 1.158 121.436 120.300 -0.037 0.000 2.480 311 Y HA 0.102 4.651 4.550 -0.000 0.000 0.338 311 Y C 1.142 177.023 175.900 -0.031 0.000 1.220 311 Y CA 0.069 58.146 58.100 -0.037 0.000 1.430 311 Y CB 0.446 38.870 38.460 -0.060 0.000 1.311 311 Y HN 0.441 nan 8.280 nan 0.000 0.575 312 R N 1.463 122.051 120.500 0.146 0.000 2.508 312 R HA 0.281 4.621 4.340 -0.000 0.000 0.300 312 R C -0.362 175.967 176.300 0.048 0.000 0.970 312 R CA -0.062 56.083 56.100 0.074 0.000 1.102 312 R CB 0.537 30.868 30.300 0.051 0.000 1.246 312 R HN 0.564 nan 8.270 nan 0.000 0.539 313 R N 0.405 120.932 120.500 0.045 0.000 2.774 313 R HA 0.266 4.605 4.340 -0.000 0.000 0.272 313 R C -1.404 174.861 176.300 -0.059 0.000 1.000 313 R CA -0.944 55.149 56.100 -0.012 0.000 0.906 313 R CB 1.304 31.585 30.300 -0.031 0.000 1.227 313 R HN -0.095 nan 8.270 nan 0.000 0.468 314 D N 0.224 120.579 120.400 -0.075 0.000 2.304 314 D HA 0.611 5.251 4.640 -0.000 0.000 0.247 314 D C 0.695 176.917 176.300 -0.130 0.000 1.089 314 D CA 0.226 54.157 54.000 -0.115 0.000 0.910 314 D CB 1.641 42.392 40.800 -0.083 0.000 1.199 314 D HN 0.720 nan 8.370 nan 0.000 0.426 315 G N -0.205 108.493 108.800 -0.171 0.000 2.367 315 G HA2 0.302 4.262 3.960 -0.000 0.000 0.272 315 G HA3 0.302 4.262 3.960 -0.000 0.000 0.272 315 G C -1.562 173.226 174.900 -0.186 0.000 1.271 315 G CA -0.840 44.166 45.100 -0.157 0.000 0.893 315 G HN 0.393 nan 8.290 nan 0.000 0.485 316 I N 0.584 121.052 120.570 -0.170 0.000 2.474 316 I HA 0.438 4.608 4.170 -0.000 0.000 0.294 316 I C 0.176 176.223 176.117 -0.116 0.000 1.005 316 I CA -1.161 60.045 61.300 -0.156 0.000 1.113 316 I CB 2.155 40.050 38.000 -0.175 0.000 1.289 316 I HN 0.231 nan 8.210 nan 0.000 0.436 317 V N 5.279 125.151 119.914 -0.071 0.000 2.479 317 V HA -0.081 4.039 4.120 -0.000 0.000 0.281 317 V C 0.238 176.405 176.094 0.123 0.000 1.031 317 V CA 0.265 62.581 62.300 0.026 0.000 1.038 317 V CB 0.596 32.462 31.823 0.072 0.000 0.981 317 V HN 0.856 nan 8.190 nan 0.000 0.478 318 W N 6.185 127.454 121.300 -0.051 0.000 2.601 318 W HA 0.305 4.965 4.660 -0.000 0.000 0.292 318 W C 0.363 176.990 176.519 0.181 0.000 1.153 318 W CA 0.149 57.505 57.345 0.018 0.000 1.448 318 W CB 0.112 29.566 29.460 -0.011 0.000 1.113 318 W HN 0.349 nan 8.180 nan 0.000 0.548 319 F N 0.770 120.559 119.950 -0.270 0.000 2.482 319 F HA 0.630 5.157 4.527 -0.000 0.000 0.331 319 F C 0.814 176.501 175.800 -0.188 0.000 1.115 319 F CA -1.460 56.279 58.000 -0.433 0.000 0.955 319 F CB 1.129 39.661 39.000 -0.780 0.000 1.136 319 F HN -0.118 nan 8.300 nan 0.000 0.452 320 G N 1.279 110.102 108.800 0.038 0.000 2.473 320 G HA2 0.589 4.549 3.960 -0.000 0.000 0.321 320 G HA3 0.589 4.549 3.960 -0.000 0.000 0.321 320 G C -0.857 174.287 174.900 0.406 0.000 1.200 320 G CA -0.907 44.326 45.100 0.222 0.000 0.963 320 G HN 0.898 nan 8.290 nan 0.000 0.483 321 A N -0.119 122.994 122.820 0.488 0.000 2.608 321 A HA 0.376 4.696 4.320 -0.000 0.000 0.246 321 A C 1.418 179.349 177.584 0.579 0.000 0.998 321 A CA 1.248 53.601 52.037 0.527 0.000 0.796 321 A CB -0.154 19.212 19.000 0.611 0.000 0.895 321 A HN 1.464 nan 8.150 nan 0.000 0.508 322 G N 2.869 111.889 108.800 0.366 0.000 2.593 322 G HA2 0.436 4.395 3.960 -0.000 0.000 0.212 322 G HA3 0.436 4.395 3.960 -0.000 0.000 0.212 322 G C -1.835 173.173 174.900 0.180 0.000 1.934 322 G CA -0.077 45.218 45.100 0.325 0.000 0.861 322 G HN 0.686 nan 8.290 nan 0.000 0.629 323 P HA 0.146 nan 4.420 nan 0.000 0.265 323 P C 0.992 178.345 177.300 0.088 0.000 1.193 323 P CA 0.526 63.656 63.100 0.050 0.000 0.765 323 P CB 0.969 32.684 31.700 0.026 0.000 0.823 324 G N 3.310 112.142 108.800 0.053 0.000 2.446 324 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 324 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 324 G C 0.712 175.674 174.900 0.103 0.000 1.168 324 G CA 0.280 45.426 45.100 0.077 0.000 0.771 324 G HN 0.557 nan 8.290 nan 0.000 0.551 325 R N 0.420 120.959 120.500 0.066 0.000 2.202 325 R HA 0.426 4.765 4.340 -0.000 0.000 0.334 325 R C -0.220 176.121 176.300 0.068 0.000 1.036 325 R CA -0.439 55.700 56.100 0.065 0.000 0.878 325 R CB 0.978 31.302 30.300 0.040 0.000 1.067 325 R HN 0.127 nan 8.270 nan 0.000 0.457 326 V N 0.970 120.935 119.914 0.085 0.000 2.850 326 V HA 0.649 4.769 4.120 -0.000 0.000 0.315 326 V C -0.284 175.840 176.094 0.050 0.000 1.064 326 V CA -0.661 61.675 62.300 0.060 0.000 0.979 326 V CB 1.965 33.819 31.823 0.051 0.000 1.039 326 V HN 0.701 nan 8.190 nan 0.000 0.452 327 T N 2.392 116.967 114.554 0.035 0.000 2.855 327 T HA 0.470 4.820 4.350 -0.000 0.000 0.281 327 T C 0.032 174.754 174.700 0.038 0.000 1.007 327 T CA -0.504 61.619 62.100 0.039 0.000 1.009 327 T CB 1.179 70.064 68.868 0.029 0.000 0.983 327 T HN 0.959 nan 8.240 nan 0.000 0.455 328 R N 1.199 121.728 120.500 0.049 0.000 2.523 328 R HA 0.209 4.549 4.340 -0.000 0.000 0.281 328 R C 1.337 177.654 176.300 0.029 0.000 0.969 328 R CA 1.796 57.922 56.100 0.044 0.000 1.093 328 R CB -0.512 29.819 30.300 0.052 0.000 0.917 328 R HN 1.046 nan 8.270 nan 0.000 0.408 329 G N 2.863 111.676 108.800 0.021 0.000 2.213 329 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.236 329 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.236 329 G C -0.429 174.485 174.900 0.024 0.000 0.991 329 G CA 0.170 45.279 45.100 0.015 0.000 0.629 329 G HN 0.679 nan 8.290 nan 0.000 0.517 330 D N 1.465 121.884 120.400 0.032 0.000 2.382 330 D HA 0.567 5.207 4.640 -0.000 0.000 0.245 330 D C 0.781 177.126 176.300 0.076 0.000 1.120 330 D CA 0.884 54.924 54.000 0.066 0.000 0.890 330 D CB 1.288 42.116 40.800 0.047 0.000 1.201 330 D HN 0.727 nan 8.370 nan 0.000 0.433 331 A N 1.519 124.439 122.820 0.167 0.000 2.363 331 A HA 0.345 4.665 4.320 -0.000 0.000 0.270 331 A C 1.103 178.800 177.584 0.187 0.000 1.121 331 A CA -0.545 51.586 52.037 0.158 0.000 0.800 331 A CB 0.432 19.559 19.000 0.213 0.000 1.052 331 A HN 0.479 nan 8.150 nan 0.000 0.493 332 V N -0.907 119.004 119.914 -0.006 0.000 3.643 332 V HA 0.640 4.760 4.120 -0.000 0.000 0.280 332 V C 0.527 176.648 176.094 0.045 0.000 1.351 332 V CA 0.636 62.888 62.300 -0.082 0.000 1.073 332 V CB -1.000 30.357 31.823 -0.777 0.000 0.863 332 V HN 1.650 nan 8.190 nan 0.000 0.436 333 A N -0.273 122.568 122.820 0.035 0.000 2.594 333 A HA 0.790 5.109 4.320 -0.000 0.000 0.296 333 A C -1.267 176.300 177.584 -0.028 0.000 1.061 333 A CA -0.381 51.705 52.037 0.080 0.000 0.689 333 A CB 2.026 21.163 19.000 0.228 0.000 1.280 333 A HN 0.524 nan 8.150 nan 0.000 0.406 334 V N 1.613 121.478 119.914 -0.082 0.000 2.483 334 V HA 0.524 4.644 4.120 -0.000 0.000 0.297 334 V C -0.354 175.705 176.094 -0.058 0.000 1.027 334 V CA -0.679 61.476 62.300 -0.242 0.000 0.855 334 V CB 1.514 33.062 31.823 -0.459 0.000 0.995 334 V HN 0.725 nan 8.190 nan 0.000 0.424 335 V N 6.374 126.222 119.914 -0.111 0.000 2.407 335 V HA 0.490 4.610 4.120 -0.000 0.000 0.278 335 V C 0.267 176.294 176.094 -0.112 0.000 1.037 335 V CA -0.390 61.861 62.300 -0.082 0.000 0.900 335 V CB 1.446 33.210 31.823 -0.097 0.000 0.983 335 V HN 0.964 nan 8.190 nan 0.000 0.459 336 M N 3.943 123.471 119.600 -0.119 0.000 2.478 336 M HA 0.802 5.282 4.480 -0.000 0.000 0.327 336 M C -0.421 175.775 176.300 -0.174 0.000 1.187 336 M CA -0.434 54.744 55.300 -0.204 0.000 1.022 336 M CB 1.677 34.059 32.600 -0.364 0.000 1.629 336 M HN 0.751 nan 8.290 nan 0.000 0.461 337 E N 0.169 120.281 120.200 -0.147 0.000 2.359 337 E HA 0.407 4.756 4.350 -0.000 0.000 0.266 337 E C -1.470 175.095 176.600 -0.059 0.000 0.920 337 E CA -1.022 55.319 56.400 -0.098 0.000 0.788 337 E CB 1.337 30.989 29.700 -0.079 0.000 1.279 337 E HN 0.588 nan 8.360 nan 0.000 0.438 338 D N 1.036 121.421 120.400 -0.026 0.000 2.525 338 D HA -0.053 4.587 4.640 -0.000 0.000 0.235 338 D C -0.475 175.861 176.300 0.060 0.000 1.137 338 D CA 0.485 54.502 54.000 0.028 0.000 0.868 338 D CB 0.213 41.023 40.800 0.018 0.000 1.180 338 D HN 0.341 nan 8.370 nan 0.000 0.465 339 Y N 0.000 120.292 120.300 -0.013 0.000 2.660 339 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 339 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 339 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 339 Y HN 0.000 nan 8.280 nan 0.000 0.758