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 2r4l_1_C DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRNAALITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTAWVP NMHFVAPIND QFGWGASITS DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAXXXXX GQALAATANG IDSNTKTAHL DATA SEQUENCE NGNQWGFGWN AGILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNNY DATA SEQUENCE GLPIPTATGG ATQSGYLTLN LPEMWEVSGY NRVDPQWAIH YSLAYTSWSQ DATA SEQUENCE FQQLKATSTS GDTLFQKHEG FKDAYRIALG TTYYYDDNWT FRTGIAFDDS DATA SEQUENCE PVPAQNRSIS IPDQDRFWLS AGTTYAFNKD ASVDVGVSYM HGQSVKINEG DATA SEQUENCE PYQFESEGKA WLFGTNFNYA F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.288 177.584 -0.493 0.000 1.274 1 A CA 0.000 51.781 52.037 -0.426 0.000 0.836 1 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 2 G N 1.977 110.238 108.800 -0.899 0.000 3.889 2 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.260 2 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.260 2 G C 0.838 175.629 174.900 -0.182 0.000 0.899 2 G CA 2.285 46.990 45.100 -0.657 0.000 0.756 2 G HN 1.842 nan 8.290 nan 0.000 1.407 3 F N 0.056 120.052 119.950 0.077 0.000 2.668 3 F HA 0.550 5.075 4.527 -0.004 0.000 0.301 3 F C 0.723 176.582 175.800 0.098 0.000 1.106 3 F CA -0.477 57.598 58.000 0.125 0.000 1.289 3 F CB -0.312 38.790 39.000 0.170 0.000 1.006 3 F HN 0.280 nan 8.300 nan 0.000 0.535 4 Q N 2.904 122.700 119.800 -0.007 0.000 2.311 4 Q HA 0.197 4.535 4.340 -0.004 0.000 0.272 4 Q C -0.766 175.089 176.000 -0.240 0.000 1.012 4 Q CA -0.106 55.516 55.803 -0.302 0.000 0.891 4 Q CB 0.953 29.622 28.738 -0.116 0.000 1.201 4 Q HN 0.531 nan 8.270 nan 0.000 0.391 5 L N 3.716 124.726 121.223 -0.355 0.000 2.303 5 L HA 0.619 4.956 4.340 -0.004 0.000 0.266 5 L C -0.910 175.827 176.870 -0.222 0.000 1.011 5 L CA -0.484 54.243 54.840 -0.188 0.000 0.818 5 L CB 2.079 44.075 42.059 -0.105 0.000 1.326 5 L HN 0.828 nan 8.230 nan 0.000 0.435 6 N N -0.017 118.575 118.700 -0.180 0.000 3.479 6 N HA 0.318 5.055 4.740 -0.004 0.000 0.336 6 N C -1.362 174.006 175.510 -0.236 0.000 1.623 6 N CA -0.294 52.570 53.050 -0.310 0.000 0.759 6 N CB 1.443 39.565 38.487 -0.608 0.000 2.016 6 N HN 0.540 nan 8.380 nan 0.000 0.637 7 E N -0.145 119.780 120.200 -0.458 0.000 2.276 7 E HA -0.160 4.187 4.350 -0.004 0.000 0.222 7 E C -0.160 176.418 176.600 -0.037 0.000 1.229 7 E CA 0.281 56.609 56.400 -0.119 0.000 0.684 7 E CB -2.331 27.379 29.700 0.016 0.000 1.198 7 E HN 0.538 nan 8.360 nan 0.000 0.400 8 F N -1.778 118.179 119.950 0.013 0.000 2.746 8 F HA 0.471 4.996 4.527 -0.004 0.000 0.297 8 F C 0.758 176.655 175.800 0.162 0.000 1.113 8 F CA 0.142 58.192 58.000 0.084 0.000 1.367 8 F CB 0.840 39.886 39.000 0.076 0.000 1.111 8 F HN 0.088 nan 8.300 nan 0.000 0.590 9 S N -0.684 114.800 115.700 -0.360 0.000 2.535 9 S HA 0.389 4.857 4.470 -0.004 0.000 0.272 9 S C 0.240 174.699 174.600 -0.235 0.000 1.149 9 S CA -0.382 57.649 58.200 -0.282 0.000 0.888 9 S CB 1.581 64.529 63.200 -0.420 0.000 1.110 9 S HN 0.119 nan 8.310 nan 0.000 0.463 10 S N 2.351 117.933 115.700 -0.197 0.000 2.395 10 S HA -0.043 4.425 4.470 -0.004 0.000 0.225 10 S C 2.075 176.544 174.600 -0.218 0.000 1.027 10 S CA 1.218 59.296 58.200 -0.204 0.000 0.965 10 S CB -0.418 62.640 63.200 -0.236 0.000 0.812 10 S HN 0.768 nan 8.310 nan 0.000 0.482 11 S N 1.565 117.136 115.700 -0.214 0.000 2.365 11 S HA -0.127 4.340 4.470 -0.004 0.000 0.225 11 S C 1.896 176.350 174.600 -0.244 0.000 1.039 11 S CA 1.650 59.733 58.200 -0.195 0.000 1.033 11 S CB -0.745 62.357 63.200 -0.164 0.000 0.887 11 S HN 0.617 nan 8.310 nan 0.000 0.447 12 G N 0.249 108.840 108.800 -0.348 0.000 2.920 12 G HA2 0.089 4.047 3.960 -0.004 0.000 0.208 12 G HA3 0.089 4.047 3.960 -0.004 0.000 0.208 12 G C 1.182 175.516 174.900 -0.943 0.000 1.159 12 G CA 0.365 45.153 45.100 -0.519 0.000 0.784 12 G HN 0.465 nan 8.290 nan 0.000 0.535 13 L N 1.401 122.247 121.223 -0.628 0.000 2.072 13 L HA 0.218 4.555 4.340 -0.004 0.000 0.205 13 L C 2.698 179.413 176.870 -0.258 0.000 1.079 13 L CA 1.894 56.450 54.840 -0.475 0.000 0.752 13 L CB -0.837 41.129 42.059 -0.155 0.000 0.906 13 L HN 0.146 nan 8.230 nan 0.000 0.436 14 G N -0.323 108.373 108.800 -0.173 0.000 2.586 14 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.215 14 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.215 14 G C 1.029 175.914 174.900 -0.025 0.000 1.128 14 G CA 0.552 45.616 45.100 -0.059 0.000 0.774 14 G HN 0.573 nan 8.290 nan 0.000 0.543 15 R N -1.147 119.303 120.500 -0.083 0.000 2.727 15 R HA 0.599 4.936 4.340 -0.004 0.000 0.410 15 R C 0.887 177.189 176.300 0.004 0.000 1.101 15 R CA 0.037 56.163 56.100 0.044 0.000 1.045 15 R CB -0.152 30.295 30.300 0.245 0.000 1.380 15 R HN 0.223 nan 8.270 nan 0.000 0.587 16 A N 1.404 124.225 122.820 0.002 0.000 2.681 16 A HA -0.298 4.019 4.320 -0.004 0.000 0.304 16 A C -0.294 177.286 177.584 -0.006 0.000 1.516 16 A CA 1.125 53.260 52.037 0.163 0.000 0.837 16 A CB -2.179 16.983 19.000 0.270 0.000 0.998 16 A HN 0.708 nan 8.150 nan 0.000 0.466 17 Y N -2.011 118.289 120.300 -0.000 0.000 2.976 17 Y HA -0.159 4.388 4.550 -0.004 0.000 0.184 17 Y C 0.847 176.760 175.900 0.022 0.000 1.493 17 Y CA 1.125 59.201 58.100 -0.039 0.000 0.851 17 Y CB -1.966 36.396 38.460 -0.164 0.000 1.355 17 Y HN 1.415 nan 8.280 nan 0.000 0.382 18 S N -0.613 115.198 115.700 0.186 0.000 2.526 18 S HA 0.727 5.194 4.470 -0.004 0.000 0.293 18 S C 0.851 175.606 174.600 0.259 0.000 1.092 18 S CA -0.393 57.940 58.200 0.222 0.000 0.980 18 S CB 2.214 65.554 63.200 0.233 0.000 1.048 18 S HN 1.671 nan 8.310 nan 0.000 0.483 19 G N 1.087 109.988 108.800 0.167 0.000 2.186 19 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.266 19 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.266 19 G C -0.103 174.857 174.900 0.100 0.000 0.982 19 G CA 0.393 45.553 45.100 0.100 0.000 0.670 19 G HN 0.826 nan 8.290 nan 0.000 0.533 20 E N 0.124 120.414 120.200 0.150 0.000 2.480 20 E HA 0.380 4.728 4.350 -0.004 0.000 0.258 20 E C 1.386 178.047 176.600 0.101 0.000 0.984 20 E CA 1.211 57.722 56.400 0.185 0.000 0.930 20 E CB 0.343 30.250 29.700 0.346 0.000 0.936 20 E HN 1.393 nan 8.360 nan 0.000 0.466 21 G N 2.419 111.254 108.800 0.058 0.000 2.213 21 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.236 21 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.236 21 G C 0.831 175.721 174.900 -0.017 0.000 0.991 21 G CA 0.514 45.621 45.100 0.012 0.000 0.629 21 G HN 0.671 nan 8.290 nan 0.000 0.517 22 A N -0.784 122.021 122.820 -0.025 0.000 2.259 22 A HA 0.768 5.086 4.320 -0.004 0.000 0.213 22 A C 0.812 178.322 177.584 -0.123 0.000 1.209 22 A CA 1.009 53.000 52.037 -0.078 0.000 0.910 22 A CB 0.418 19.363 19.000 -0.092 0.000 0.946 22 A HN 1.181 nan 8.150 nan 0.000 0.497 23 I N -0.671 119.841 120.570 -0.096 0.000 2.562 23 I HA 0.657 4.825 4.170 -0.004 0.000 0.301 23 I C -0.825 175.172 176.117 -0.200 0.000 1.003 23 I CA -0.998 60.153 61.300 -0.249 0.000 1.127 23 I CB 2.102 40.060 38.000 -0.071 0.000 1.304 23 I HN 0.055 nan 8.210 nan 0.000 0.446 24 A N 5.165 127.806 122.820 -0.298 0.000 3.124 24 A HA 0.296 4.613 4.320 -0.004 0.000 0.295 24 A C -0.728 176.694 177.584 -0.269 0.000 1.199 24 A CA -0.493 51.434 52.037 -0.184 0.000 0.845 24 A CB -0.043 18.853 19.000 -0.174 0.000 1.381 24 A HN 0.711 nan 8.150 nan 0.000 0.537 25 D N 1.198 121.497 120.400 -0.168 0.000 2.340 25 D HA 0.181 4.819 4.640 -0.004 0.000 0.217 25 D C -0.389 175.880 176.300 -0.051 0.000 1.081 25 D CA 1.162 55.067 54.000 -0.158 0.000 0.842 25 D CB 0.593 41.339 40.800 -0.089 0.000 0.934 25 D HN 0.849 nan 8.370 nan 0.000 0.511 26 D N -3.085 117.359 120.400 0.073 0.000 2.734 26 D HA 0.299 4.937 4.640 -0.004 0.000 0.224 26 D C 0.764 177.185 176.300 0.202 0.000 1.222 26 D CA -0.642 53.459 54.000 0.169 0.000 0.761 26 D CB 0.840 41.638 40.800 -0.003 0.000 1.569 26 D HN -0.178 nan 8.370 nan 0.000 0.477 27 A N 2.274 125.112 122.820 0.031 0.000 1.997 27 A HA -0.246 4.072 4.320 -0.004 0.000 0.226 27 A C 2.154 179.611 177.584 -0.211 0.000 1.327 27 A CA 3.089 54.941 52.037 -0.309 0.000 0.693 27 A CB -1.837 16.984 19.000 -0.299 0.000 0.832 27 A HN 1.042 nan 8.150 nan 0.000 0.497 28 G N -0.121 108.471 108.800 -0.347 0.000 2.839 28 G HA2 -0.457 3.500 3.960 -0.004 0.000 0.221 28 G HA3 -0.457 3.500 3.960 -0.004 0.000 0.221 28 G C 1.170 176.095 174.900 0.042 0.000 1.271 28 G CA 1.613 46.470 45.100 -0.404 0.000 0.789 28 G HN 0.655 nan 8.290 nan 0.000 0.659 29 N N 0.619 119.416 118.700 0.163 0.000 2.310 29 N HA -0.192 4.545 4.740 -0.004 0.000 0.193 29 N C 2.215 177.694 175.510 -0.052 0.000 1.001 29 N CA 1.819 54.905 53.050 0.060 0.000 0.890 29 N CB -0.415 38.139 38.487 0.112 0.000 0.972 29 N HN 0.455 nan 8.380 nan 0.000 0.445 30 V N -1.947 117.970 119.914 0.006 0.000 2.490 30 V HA -0.197 3.921 4.120 -0.004 0.000 0.250 30 V C 2.128 178.177 176.094 -0.076 0.000 1.061 30 V CA 1.907 64.198 62.300 -0.014 0.000 1.064 30 V CB -1.143 30.651 31.823 -0.048 0.000 0.670 30 V HN 0.407 nan 8.190 nan 0.000 0.461 31 S N 0.238 115.869 115.700 -0.116 0.000 2.442 31 S HA -0.184 4.283 4.470 -0.004 0.000 0.236 31 S C 2.128 176.557 174.600 -0.285 0.000 1.007 31 S CA 1.519 59.602 58.200 -0.196 0.000 0.965 31 S CB -0.533 62.522 63.200 -0.242 0.000 0.773 31 S HN 0.713 nan 8.310 nan 0.000 0.504 32 R N 1.534 121.803 120.500 -0.384 0.000 2.074 32 R HA 0.187 4.525 4.340 -0.004 0.000 0.218 32 R C 0.283 176.500 176.300 -0.139 0.000 1.137 32 R CA 0.691 56.592 56.100 -0.332 0.000 0.998 32 R CB 0.054 30.105 30.300 -0.414 0.000 0.895 32 R HN 0.444 nan 8.270 nan 0.000 0.442 33 N N 0.074 118.723 118.700 -0.084 0.000 2.372 33 N HA 0.161 4.899 4.740 -0.004 0.000 0.285 33 N C -1.555 173.961 175.510 0.011 0.000 1.008 33 N CA -0.155 52.889 53.050 -0.010 0.000 0.880 33 N CB 2.153 40.646 38.487 0.009 0.000 1.239 33 N HN 0.208 nan 8.380 nan 0.000 0.484 34 A N 2.768 125.618 122.820 0.049 0.000 3.260 34 A HA 0.597 4.914 4.320 -0.004 0.000 0.268 34 A C 0.641 178.292 177.584 0.112 0.000 1.491 34 A CA 0.082 52.166 52.037 0.079 0.000 1.181 34 A CB -0.698 18.367 19.000 0.108 0.000 1.137 34 A HN 0.773 nan 8.150 nan 0.000 0.642 35 A N -0.634 122.238 122.820 0.086 0.000 2.533 35 A HA 0.276 4.594 4.320 -0.004 0.000 0.180 35 A C 1.078 178.700 177.584 0.064 0.000 1.566 35 A CA 0.048 52.135 52.037 0.084 0.000 1.153 35 A CB -0.177 18.855 19.000 0.053 0.000 1.462 35 A HN 0.418 nan 8.150 nan 0.000 0.523 36 L N 0.699 121.965 121.223 0.072 0.000 2.633 36 L HA 0.029 4.367 4.340 -0.004 0.000 0.235 36 L C 1.772 178.797 176.870 0.258 0.000 1.163 36 L CA 0.502 55.400 54.840 0.098 0.000 0.859 36 L CB -0.458 41.669 42.059 0.113 0.000 0.973 36 L HN 0.429 nan 8.230 nan 0.000 0.451 37 I N -0.060 120.629 120.570 0.197 0.000 2.439 37 I HA -0.210 3.958 4.170 -0.004 0.000 0.251 37 I C 2.523 178.776 176.117 0.226 0.000 1.139 37 I CA 1.622 63.055 61.300 0.223 0.000 1.438 37 I CB -0.231 37.848 38.000 0.132 0.000 1.085 37 I HN 0.402 nan 8.210 nan 0.000 0.427 38 T N -1.925 112.701 114.554 0.119 0.000 3.163 38 T HA -0.073 4.275 4.350 -0.004 0.000 0.260 38 T C 1.422 176.125 174.700 0.004 0.000 1.156 38 T CA 0.520 62.653 62.100 0.055 0.000 1.072 38 T CB -0.080 68.784 68.868 -0.007 0.000 0.937 38 T HN 0.090 nan 8.240 nan 0.000 0.528 39 M N 0.293 119.887 119.600 -0.010 0.000 2.509 39 M HA 0.435 4.913 4.480 -0.004 0.000 0.250 39 M C -0.746 175.292 176.300 -0.436 0.000 1.132 39 M CA -0.262 54.878 55.300 -0.266 0.000 1.080 39 M CB -0.007 32.335 32.600 -0.431 0.000 1.408 39 M HN 0.208 nan 8.290 nan 0.000 0.484 40 F N -0.339 119.573 119.950 -0.062 0.000 2.421 40 F HA 0.271 4.795 4.527 -0.004 0.000 0.337 40 F C 1.125 176.905 175.800 -0.032 0.000 1.105 40 F CA -0.912 57.053 58.000 -0.060 0.000 1.049 40 F CB 0.738 39.693 39.000 -0.075 0.000 1.139 40 F HN -0.073 nan 8.300 nan 0.000 0.479 41 D N 1.056 121.525 120.400 0.115 0.000 2.305 41 D HA 0.027 4.665 4.640 -0.004 0.000 0.206 41 D C 0.631 176.993 176.300 0.102 0.000 0.974 41 D CA 0.821 54.867 54.000 0.076 0.000 0.871 41 D CB 0.373 41.187 40.800 0.024 0.000 0.947 41 D HN 0.533 nan 8.370 nan 0.000 0.516 42 R N -0.527 120.051 120.500 0.130 0.000 2.766 42 R HA 0.522 4.860 4.340 -0.004 0.000 0.270 42 R C -3.172 173.190 176.300 0.102 0.000 1.035 42 R CA -1.843 54.330 56.100 0.122 0.000 0.911 42 R CB -0.017 30.358 30.300 0.125 0.000 1.243 42 R HN -0.341 nan 8.270 nan 0.000 0.460 43 P HA 0.081 nan 4.420 nan 0.000 0.263 43 P C -0.966 176.420 177.300 0.144 0.000 1.195 43 P CA 0.442 63.555 63.100 0.021 0.000 0.762 43 P CB 0.627 32.465 31.700 0.230 0.000 0.799 44 T N 4.481 118.965 114.554 -0.116 0.000 2.840 44 T HA 0.464 4.811 4.350 -0.004 0.000 0.287 44 T C -0.771 174.004 174.700 0.125 0.000 0.991 44 T CA -0.204 61.909 62.100 0.021 0.000 0.964 44 T CB 0.320 69.129 68.868 -0.098 0.000 0.954 44 T HN 0.109 nan 8.240 nan 0.000 0.438 45 F N 2.148 122.237 119.950 0.232 0.000 2.518 45 F HA 0.825 5.349 4.527 -0.004 0.000 0.338 45 F C 0.150 176.067 175.800 0.194 0.000 1.065 45 F CA -0.420 57.784 58.000 0.340 0.000 1.012 45 F CB 1.639 40.909 39.000 0.450 0.000 1.297 45 F HN 0.513 nan 8.300 nan 0.000 0.489 46 S N 1.576 116.689 115.700 -0.979 0.000 2.606 46 S HA 0.724 5.191 4.470 -0.004 0.000 0.290 46 S C -1.849 172.337 174.600 -0.689 0.000 1.103 46 S CA 0.041 57.897 58.200 -0.574 0.000 0.870 46 S CB 0.492 63.503 63.200 -0.316 0.000 1.077 46 S HN 1.686 nan 8.310 nan 0.000 0.448 47 A N 1.774 124.457 122.820 -0.229 0.000 2.597 47 A HA 0.978 5.295 4.320 -0.004 0.000 0.292 47 A C 0.097 177.767 177.584 0.143 0.000 1.057 47 A CA 0.077 52.097 52.037 -0.030 0.000 0.674 47 A CB 0.540 19.556 19.000 0.027 0.000 1.278 47 A HN 2.334 nan 8.150 nan 0.000 0.416 48 G N -1.105 107.765 108.800 0.118 0.000 2.404 48 G HA2 0.823 4.780 3.960 -0.004 0.000 0.253 48 G HA3 0.823 4.780 3.960 -0.004 0.000 0.253 48 G C -0.591 174.275 174.900 -0.056 0.000 1.253 48 G CA 0.708 45.855 45.100 0.078 0.000 0.917 48 G HN 2.590 nan 8.290 nan 0.000 0.480 49 A N -1.984 120.686 122.820 -0.251 0.000 2.586 49 A HA 0.863 5.181 4.320 -0.004 0.000 0.290 49 A C -1.726 175.554 177.584 -0.507 0.000 1.086 49 A CA -0.147 51.654 52.037 -0.394 0.000 0.665 49 A CB 1.478 20.070 19.000 -0.680 0.000 1.279 49 A HN 1.815 nan 8.150 nan 0.000 0.423 50 V N 0.573 120.236 119.914 -0.418 0.000 2.638 50 V HA 0.402 4.519 4.120 -0.004 0.000 0.306 50 V C -1.440 174.519 176.094 -0.225 0.000 1.052 50 V CA -0.422 61.681 62.300 -0.328 0.000 0.885 50 V CB 1.748 33.487 31.823 -0.139 0.000 0.999 50 V HN 0.818 nan 8.190 nan 0.000 0.424 51 Y N 5.420 125.546 120.300 -0.289 0.000 2.477 51 Y HA 0.511 5.058 4.550 -0.004 0.000 0.349 51 Y C 0.138 176.079 175.900 0.068 0.000 0.977 51 Y CA -0.871 57.209 58.100 -0.033 0.000 1.214 51 Y CB 0.680 39.265 38.460 0.208 0.000 1.124 51 Y HN 0.508 nan 8.280 nan 0.000 0.521 52 I N 6.002 126.469 120.570 -0.172 0.000 2.291 52 I HA 0.085 4.253 4.170 -0.004 0.000 0.292 52 I C -0.404 175.517 176.117 -0.327 0.000 1.064 52 I CA -0.054 61.149 61.300 -0.163 0.000 1.269 52 I CB 0.498 38.447 38.000 -0.084 0.000 1.418 52 I HN 0.511 nan 8.210 nan 0.000 0.485 53 D N 9.530 129.800 120.400 -0.215 0.000 2.458 53 D HA 0.365 5.003 4.640 -0.004 0.000 0.258 53 D C -2.577 173.703 176.300 -0.034 0.000 1.134 53 D CA -2.041 51.856 54.000 -0.172 0.000 0.915 53 D CB 1.192 41.968 40.800 -0.041 0.000 1.028 53 D HN 0.107 nan 8.370 nan 0.000 0.508 54 P HA 0.304 nan 4.420 nan 0.000 0.282 54 P C -0.877 176.404 177.300 -0.033 0.000 1.249 54 P CA -0.478 62.589 63.100 -0.055 0.000 0.806 54 P CB 0.958 32.615 31.700 -0.072 0.000 0.984 55 D N 1.506 121.883 120.400 -0.039 0.000 2.441 55 D HA 0.276 4.914 4.640 -0.004 0.000 0.287 55 D C -1.314 174.947 176.300 -0.065 0.000 1.198 55 D CA -0.201 53.782 54.000 -0.028 0.000 0.894 55 D CB 0.115 40.925 40.800 0.017 0.000 1.070 55 D HN -0.108 nan 8.370 nan 0.000 0.499 56 V N 2.975 122.842 119.914 -0.079 0.000 2.347 56 V HA 0.485 4.602 4.120 -0.004 0.000 0.280 56 V C -0.100 175.933 176.094 -0.101 0.000 1.021 56 V CA -0.811 61.433 62.300 -0.094 0.000 0.847 56 V CB 1.321 33.083 31.823 -0.102 0.000 0.990 56 V HN 0.372 nan 8.190 nan 0.000 0.444 57 N N 4.505 123.160 118.700 -0.076 0.000 2.321 57 N HA 0.625 5.363 4.740 -0.004 0.000 0.299 57 N C -1.133 174.365 175.510 -0.021 0.000 1.048 57 N CA -0.602 52.414 53.050 -0.057 0.000 0.836 57 N CB 1.854 40.327 38.487 -0.023 0.000 1.269 57 N HN 0.405 nan 8.380 nan 0.000 0.486 58 I N 1.458 122.026 120.570 -0.003 0.000 2.441 58 I HA 0.471 4.639 4.170 -0.004 0.000 0.295 58 I C 0.082 176.317 176.117 0.196 0.000 0.994 58 I CA -0.503 60.863 61.300 0.110 0.000 1.144 58 I CB 0.986 39.062 38.000 0.126 0.000 1.314 58 I HN 0.635 nan 8.210 nan 0.000 0.445 59 S N 3.403 119.244 115.700 0.235 0.000 2.627 59 S HA 1.013 5.481 4.470 -0.004 0.000 0.283 59 S C -0.353 174.371 174.600 0.206 0.000 1.127 59 S CA -0.526 57.790 58.200 0.193 0.000 0.863 59 S CB 2.677 65.946 63.200 0.114 0.000 1.121 59 S HN 1.268 nan 8.310 nan 0.000 0.479 60 G N 0.105 108.971 108.800 0.111 0.000 2.339 60 G HA2 0.400 4.358 3.960 -0.004 0.000 0.381 60 G HA3 0.400 4.358 3.960 -0.004 0.000 0.381 60 G C -1.309 173.568 174.900 -0.037 0.000 1.400 60 G CA -0.505 44.614 45.100 0.032 0.000 1.002 60 G HN 1.031 nan 8.290 nan 0.000 0.633 61 T N 0.139 114.653 114.554 -0.066 0.000 2.848 61 T HA 0.690 5.037 4.350 -0.004 0.000 0.285 61 T C 0.223 174.878 174.700 -0.075 0.000 0.995 61 T CA 0.053 62.110 62.100 -0.070 0.000 0.970 61 T CB 1.625 70.471 68.868 -0.037 0.000 0.976 61 T HN 1.215 nan 8.240 nan 0.000 0.441 62 S N 2.481 118.146 115.700 -0.059 0.000 2.610 62 S HA 0.347 4.815 4.470 -0.004 0.000 0.273 62 S C -1.710 172.901 174.600 0.019 0.000 1.274 62 S CA -1.679 56.535 58.200 0.023 0.000 1.023 62 S CB 0.760 64.036 63.200 0.127 0.000 0.962 62 S HN 0.323 nan 8.310 nan 0.000 0.523 63 P HA -0.079 nan 4.420 nan 0.000 0.223 63 P C 1.289 178.593 177.300 0.007 0.000 1.144 63 P CA 1.087 64.184 63.100 -0.005 0.000 0.783 63 P CB -0.053 31.630 31.700 -0.029 0.000 0.771 64 S N -2.207 113.513 115.700 0.033 0.000 2.481 64 S HA 0.088 4.556 4.470 -0.004 0.000 0.231 64 S C 1.886 176.494 174.600 0.014 0.000 0.996 64 S CA 0.942 59.163 58.200 0.034 0.000 0.942 64 S CB -1.162 62.081 63.200 0.072 0.000 0.768 64 S HN 0.281 nan 8.310 nan 0.000 0.520 65 G N 1.362 110.164 108.800 0.004 0.000 2.268 65 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.240 65 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.240 65 G C 0.333 175.219 174.900 -0.022 0.000 1.010 65 G CA 0.053 45.147 45.100 -0.009 0.000 0.618 65 G HN 0.634 nan 8.290 nan 0.000 0.516 66 R N 0.738 121.221 120.500 -0.029 0.000 2.726 66 R HA 0.551 4.889 4.340 -0.004 0.000 0.272 66 R C 0.689 176.930 176.300 -0.099 0.000 1.097 66 R CA 0.423 56.489 56.100 -0.058 0.000 1.198 66 R CB 0.440 30.703 30.300 -0.061 0.000 1.114 66 R HN 0.223 nan 8.270 nan 0.000 0.550 67 S N 0.315 115.939 115.700 -0.125 0.000 2.565 67 S HA 0.265 4.732 4.470 -0.004 0.000 0.274 67 S C -0.070 174.344 174.600 -0.310 0.000 1.309 67 S CA -0.621 57.488 58.200 -0.151 0.000 1.043 67 S CB 0.354 63.498 63.200 -0.093 0.000 0.939 67 S HN 0.395 nan 8.310 nan 0.000 0.504 68 L N 4.394 125.477 121.223 -0.233 0.000 2.892 68 L HA 0.426 4.763 4.340 -0.004 0.000 0.251 68 L C 0.132 177.125 176.870 0.205 0.000 1.339 68 L CA -0.242 54.455 54.840 -0.238 0.000 0.900 68 L CB 0.296 42.284 42.059 -0.118 0.000 1.246 68 L HN 0.532 nan 8.230 nan 0.000 0.524 69 K N 1.626 122.124 120.400 0.163 0.000 2.164 69 K HA 0.814 5.131 4.320 -0.004 0.000 0.258 69 K C -0.740 176.079 176.600 0.365 0.000 0.951 69 K CA -0.414 56.013 56.287 0.233 0.000 0.844 69 K CB 2.034 34.595 32.500 0.101 0.000 1.099 69 K HN 0.227 nan 8.250 nan 0.000 0.435 70 A N 4.137 127.078 122.820 0.201 0.000 2.768 70 A HA 0.249 4.567 4.320 -0.004 0.000 0.299 70 A C -1.638 175.890 177.584 -0.094 0.000 1.171 70 A CA -0.845 51.195 52.037 0.005 0.000 0.759 70 A CB 0.555 19.396 19.000 -0.265 0.000 1.267 70 A HN 0.742 nan 8.150 nan 0.000 0.421 71 D N 1.286 121.651 120.400 -0.059 0.000 2.350 71 D HA 0.196 4.833 4.640 -0.004 0.000 0.249 71 D C 0.414 176.650 176.300 -0.107 0.000 1.119 71 D CA 0.799 54.763 54.000 -0.061 0.000 0.886 71 D CB 0.375 41.160 40.800 -0.025 0.000 1.195 71 D HN 0.644 nan 8.370 nan 0.000 0.437 72 N N 1.460 120.098 118.700 -0.103 0.000 2.629 72 N HA -0.199 4.539 4.740 -0.004 0.000 0.278 72 N C 0.709 176.116 175.510 -0.172 0.000 1.102 72 N CA -0.081 52.903 53.050 -0.110 0.000 0.759 72 N CB -0.530 37.918 38.487 -0.065 0.000 0.911 72 N HN 0.478 nan 8.380 nan 0.000 0.553 73 I N -2.466 117.953 120.570 -0.252 0.000 3.875 73 I HA 0.342 4.509 4.170 -0.004 0.000 0.329 73 I C 0.550 176.548 176.117 -0.198 0.000 1.295 73 I CA -0.075 61.013 61.300 -0.355 0.000 1.129 73 I CB 0.568 38.139 38.000 -0.714 0.000 1.008 73 I HN 0.207 nan 8.210 nan 0.000 0.413 74 A N 2.459 125.199 122.820 -0.132 0.000 2.536 74 A HA 0.699 5.017 4.320 -0.004 0.000 0.329 74 A C -2.507 175.039 177.584 -0.063 0.000 1.321 74 A CA -1.408 50.581 52.037 -0.080 0.000 0.804 74 A CB -0.117 18.838 19.000 -0.074 0.000 1.126 74 A HN 0.046 nan 8.150 nan 0.000 0.480 75 P HA 0.100 nan 4.420 nan 0.000 0.271 75 P C 0.623 177.896 177.300 -0.046 0.000 1.233 75 P CA 0.321 63.403 63.100 -0.030 0.000 0.795 75 P CB 0.411 32.106 31.700 -0.009 0.000 0.936 76 T N -1.885 112.641 114.554 -0.046 0.000 2.910 76 T HA 0.637 4.984 4.350 -0.004 0.000 0.293 76 T C -0.301 174.360 174.700 -0.065 0.000 1.015 76 T CA -0.691 61.322 62.100 -0.145 0.000 1.094 76 T CB 0.647 69.415 68.868 -0.167 0.000 0.968 76 T HN 0.450 nan 8.240 nan 0.000 0.521 77 A N 2.224 124.973 122.820 -0.119 0.000 2.371 77 A HA 0.602 4.920 4.320 -0.004 0.000 0.311 77 A C -1.517 176.202 177.584 0.224 0.000 1.068 77 A CA -0.983 51.095 52.037 0.069 0.000 0.744 77 A CB 0.957 19.979 19.000 0.037 0.000 1.239 77 A HN 0.889 nan 8.150 nan 0.000 0.435 78 W N 2.778 124.157 121.300 0.132 0.000 2.278 78 W HA 0.531 5.188 4.660 -0.004 0.000 0.317 78 W C -0.831 175.757 176.519 0.115 0.000 1.030 78 W CA -0.309 57.152 57.345 0.193 0.000 1.334 78 W CB 1.805 31.391 29.460 0.210 0.000 1.215 78 W HN 0.429 nan 8.180 nan 0.000 0.405 79 V N 8.420 128.387 119.914 0.090 0.000 2.311 79 V HA 0.319 4.437 4.120 -0.004 0.000 0.275 79 V C -1.433 174.672 176.094 0.017 0.000 1.022 79 V CA -1.894 60.447 62.300 0.068 0.000 0.830 79 V CB 0.712 32.556 31.823 0.034 0.000 1.012 79 V HN 0.323 nan 8.190 nan 0.000 0.452 80 P HA 0.265 nan 4.420 nan 0.000 0.286 80 P C -0.938 176.404 177.300 0.069 0.000 1.293 80 P CA -0.239 62.907 63.100 0.076 0.000 0.770 80 P CB 0.884 32.669 31.700 0.143 0.000 1.206 81 N N -1.392 117.359 118.700 0.085 0.000 3.134 81 N HA 0.272 5.009 4.740 -0.004 0.000 0.235 81 N C -1.834 173.743 175.510 0.111 0.000 1.092 81 N CA -0.474 52.637 53.050 0.102 0.000 1.038 81 N CB 0.894 39.494 38.487 0.189 0.000 1.684 81 N HN 0.441 nan 8.380 nan 0.000 0.551 82 M N 1.476 121.091 119.600 0.025 0.000 2.501 82 M HA 0.465 4.942 4.480 -0.004 0.000 0.293 82 M C -1.812 174.403 176.300 -0.141 0.000 1.192 82 M CA -0.232 55.076 55.300 0.014 0.000 0.886 82 M CB 2.107 34.748 32.600 0.068 0.000 1.710 82 M HN 0.831 nan 8.290 nan 0.000 0.457 83 H N 1.458 120.404 119.070 -0.207 0.000 2.949 83 H HA 0.806 5.360 4.556 -0.004 0.000 0.356 83 H C -1.915 173.423 175.328 0.017 0.000 1.212 83 H CA -0.501 55.474 56.048 -0.121 0.000 1.136 83 H CB 2.104 31.767 29.762 -0.164 0.000 1.869 83 H HN 0.540 nan 8.280 nan 0.000 0.556 84 F N 0.855 120.774 119.950 -0.053 0.000 2.688 84 F HA 0.453 4.977 4.527 -0.004 0.000 0.332 84 F C -2.139 173.459 175.800 -0.337 0.000 1.131 84 F CA -0.509 57.444 58.000 -0.079 0.000 1.113 84 F CB 0.762 39.763 39.000 0.001 0.000 1.359 84 F HN 0.341 nan 8.300 nan 0.000 0.551 85 V N 4.402 123.733 119.914 -0.972 0.000 2.735 85 V HA 1.014 5.132 4.120 -0.004 0.000 0.310 85 V C -0.682 174.805 176.094 -1.011 0.000 1.061 85 V CA -0.348 61.379 62.300 -0.955 0.000 0.913 85 V CB 1.642 32.864 31.823 -1.001 0.000 1.005 85 V HN 1.161 nan 8.190 nan 0.000 0.428 86 A N 5.357 127.765 122.820 -0.685 0.000 2.577 86 A HA 0.894 5.212 4.320 -0.004 0.000 0.297 86 A C -3.315 174.340 177.584 0.119 0.000 1.060 86 A CA -1.233 50.653 52.037 -0.251 0.000 0.697 86 A CB 2.148 21.065 19.000 -0.139 0.000 1.281 86 A HN 0.584 nan 8.150 nan 0.000 0.402 87 P HA 0.577 nan 4.420 nan 0.000 0.278 87 P C 0.362 177.811 177.300 0.249 0.000 1.258 87 P CA -0.416 62.818 63.100 0.223 0.000 0.811 87 P CB 0.897 32.696 31.700 0.166 0.000 1.063 88 I N -0.399 120.314 120.570 0.238 0.000 3.136 88 I HA 0.133 4.300 4.170 -0.004 0.000 0.262 88 I C 0.602 176.804 176.117 0.141 0.000 1.132 88 I CA 0.605 61.999 61.300 0.157 0.000 1.450 88 I CB 0.187 38.270 38.000 0.138 0.000 1.315 88 I HN 0.477 nan 8.210 nan 0.000 0.460 89 N N -0.664 118.152 118.700 0.194 0.000 2.710 89 N HA 0.054 4.792 4.740 -0.004 0.000 0.257 89 N C -0.604 175.022 175.510 0.194 0.000 1.327 89 N CA -0.388 52.766 53.050 0.173 0.000 0.861 89 N CB 1.503 40.092 38.487 0.170 0.000 1.532 89 N HN -0.207 nan 8.380 nan 0.000 0.499 90 D N 0.799 121.285 120.400 0.144 0.000 3.691 90 D HA -0.294 4.343 4.640 -0.004 0.000 0.228 90 D C 1.139 177.511 176.300 0.120 0.000 1.236 90 D CA 2.511 56.581 54.000 0.117 0.000 0.888 90 D CB -0.175 40.685 40.800 0.099 0.000 0.969 90 D HN 0.716 nan 8.370 nan 0.000 0.560 91 Q N -1.312 118.582 119.800 0.158 0.000 2.392 91 Q HA 0.170 4.508 4.340 -0.004 0.000 0.203 91 Q C 0.145 176.180 176.000 0.059 0.000 0.917 91 Q CA 0.056 55.913 55.803 0.090 0.000 0.939 91 Q CB 0.535 29.339 28.738 0.111 0.000 1.063 91 Q HN 0.267 nan 8.270 nan 0.000 0.516 92 F N -0.153 119.920 119.950 0.205 0.000 2.538 92 F HA 0.680 5.204 4.527 -0.004 0.000 0.325 92 F C 0.436 176.353 175.800 0.195 0.000 1.066 92 F CA -0.692 57.439 58.000 0.218 0.000 0.946 92 F CB 2.407 41.515 39.000 0.180 0.000 1.199 92 F HN -0.142 nan 8.300 nan 0.000 0.473 93 G N 1.377 110.445 108.800 0.446 0.000 2.667 93 G HA2 0.427 4.385 3.960 -0.004 0.000 0.294 93 G HA3 0.427 4.385 3.960 -0.004 0.000 0.294 93 G C -2.146 173.010 174.900 0.427 0.000 1.467 93 G CA -0.857 44.473 45.100 0.382 0.000 0.852 93 G HN 0.681 nan 8.290 nan 0.000 0.521 94 W N 0.458 121.823 121.300 0.108 0.000 3.207 94 W HA 0.911 5.569 4.660 -0.004 0.000 0.340 94 W C 0.054 176.595 176.519 0.038 0.000 1.336 94 W CA -1.492 55.911 57.345 0.097 0.000 1.097 94 W CB 0.939 30.460 29.460 0.102 0.000 1.671 94 W HN 1.705 nan 8.180 nan 0.000 0.636 95 G N -0.274 108.334 108.800 -0.321 0.000 2.378 95 G HA2 0.590 4.547 3.960 -0.004 0.000 0.302 95 G HA3 0.590 4.547 3.960 -0.004 0.000 0.302 95 G C -2.259 172.493 174.900 -0.246 0.000 1.669 95 G CA -0.086 44.658 45.100 -0.592 0.000 0.920 95 G HN 1.061 nan 8.290 nan 0.000 0.697 96 A N 0.423 123.098 122.820 -0.243 0.000 2.485 96 A HA 1.059 5.377 4.320 -0.004 0.000 0.292 96 A C 0.113 177.650 177.584 -0.077 0.000 1.147 96 A CA 0.051 52.058 52.037 -0.049 0.000 0.750 96 A CB 1.933 20.968 19.000 0.060 0.000 1.331 96 A HN 2.370 nan 8.150 nan 0.000 0.419 97 S N -0.710 114.941 115.700 -0.082 0.000 2.547 97 S HA 0.679 5.146 4.470 -0.004 0.000 0.270 97 S C -1.235 173.293 174.600 -0.119 0.000 1.150 97 S CA -0.511 57.559 58.200 -0.218 0.000 0.850 97 S CB 0.836 63.753 63.200 -0.471 0.000 1.118 97 S HN 0.667 nan 8.310 nan 0.000 0.461 98 I N 2.568 123.063 120.570 -0.125 0.000 2.390 98 I HA 0.509 4.676 4.170 -0.004 0.000 0.283 98 I C 0.360 176.447 176.117 -0.051 0.000 1.016 98 I CA -0.193 61.093 61.300 -0.023 0.000 1.151 98 I CB 1.494 39.516 38.000 0.037 0.000 1.293 98 I HN 1.004 nan 8.210 nan 0.000 0.458 99 T N 1.060 115.596 114.554 -0.029 0.000 2.645 99 T HA 0.617 4.964 4.350 -0.004 0.000 0.273 99 T C -0.445 174.273 174.700 0.029 0.000 0.960 99 T CA -0.945 61.156 62.100 0.001 0.000 1.051 99 T CB 2.022 70.882 68.868 -0.013 0.000 1.366 99 T HN 0.322 nan 8.240 nan 0.000 0.536 100 S N -0.248 115.475 115.700 0.039 0.000 2.689 100 S HA 0.405 4.873 4.470 -0.004 0.000 0.274 100 S C -0.626 173.982 174.600 0.013 0.000 1.176 100 S CA -0.773 57.451 58.200 0.039 0.000 1.014 100 S CB 0.535 63.762 63.200 0.044 0.000 1.071 100 S HN 0.646 nan 8.310 nan 0.000 0.478 101 N N 2.655 121.373 118.700 0.029 0.000 2.205 101 N HA 0.196 4.933 4.740 -0.004 0.000 0.201 101 N C -1.237 174.053 175.510 -0.367 0.000 1.128 101 N CA 0.395 53.381 53.050 -0.107 0.000 0.867 101 N CB 0.626 39.109 38.487 -0.008 0.000 0.996 101 N HN 0.581 nan 8.380 nan 0.000 0.503 102 Y N -0.423 119.891 120.300 0.022 0.000 2.504 102 Y HA 0.604 5.152 4.550 -0.004 0.000 0.344 102 Y C 0.275 176.231 175.900 0.094 0.000 1.023 102 Y CA -1.021 57.144 58.100 0.108 0.000 1.020 102 Y CB 2.544 41.082 38.460 0.130 0.000 1.282 102 Y HN -0.084 nan 8.280 nan 0.000 0.454 103 G N 1.917 110.873 108.800 0.260 0.000 2.498 103 G HA2 0.511 4.469 3.960 -0.004 0.000 0.301 103 G HA3 0.511 4.469 3.960 -0.004 0.000 0.301 103 G C -2.836 172.152 174.900 0.146 0.000 1.577 103 G CA -0.592 44.593 45.100 0.142 0.000 0.868 103 G HN 0.534 nan 8.290 nan 0.000 0.599 104 L N 1.144 122.405 121.223 0.064 0.000 2.493 104 L HA 0.898 5.235 4.340 -0.004 0.000 0.265 104 L C -0.491 176.389 176.870 0.018 0.000 0.954 104 L CA -0.380 54.494 54.840 0.057 0.000 0.844 104 L CB 2.239 44.316 42.059 0.030 0.000 1.302 104 L HN 1.460 nan 8.230 nan 0.000 0.405 105 A N 2.784 125.619 122.820 0.024 0.000 2.702 105 A HA 0.694 5.012 4.320 -0.004 0.000 0.305 105 A C -0.738 176.854 177.584 0.014 0.000 1.213 105 A CA -0.312 51.733 52.037 0.013 0.000 0.745 105 A CB 0.664 19.668 19.000 0.007 0.000 1.161 105 A HN 0.540 nan 8.150 nan 0.000 0.445 106 T N 1.979 116.555 114.554 0.037 0.000 2.963 106 T HA 0.319 4.667 4.350 -0.004 0.000 0.343 106 T C -0.565 174.208 174.700 0.122 0.000 1.146 106 T CA -0.106 62.033 62.100 0.066 0.000 1.016 106 T CB 0.499 69.438 68.868 0.119 0.000 1.046 106 T HN 0.653 nan 8.240 nan 0.000 0.496 107 E N 3.333 123.560 120.200 0.045 0.000 2.145 107 E HA 0.491 4.839 4.350 -0.004 0.000 0.270 107 E C -0.969 175.628 176.600 -0.005 0.000 0.906 107 E CA -0.474 55.972 56.400 0.077 0.000 0.761 107 E CB 0.832 30.546 29.700 0.022 0.000 1.116 107 E HN 0.308 nan 8.360 nan 0.000 0.408 108 F N 1.599 121.504 119.950 -0.076 0.000 2.535 108 F HA 0.329 4.854 4.527 -0.004 0.000 0.367 108 F C 0.877 176.635 175.800 -0.070 0.000 1.096 108 F CA -0.857 57.070 58.000 -0.121 0.000 1.088 108 F CB 0.711 39.577 39.000 -0.223 0.000 1.387 108 F HN 0.329 nan 8.300 nan 0.000 0.494 109 N N 1.278 120.074 118.700 0.161 0.000 2.438 109 N HA 0.059 4.797 4.740 -0.004 0.000 0.282 109 N C -0.195 175.287 175.510 -0.046 0.000 1.037 109 N CA -0.272 52.807 53.050 0.048 0.000 0.942 109 N CB 1.040 39.566 38.487 0.064 0.000 1.136 109 N HN 0.603 nan 8.380 nan 0.000 0.481 110 D N 1.741 121.986 120.400 -0.257 0.000 2.413 110 D HA -0.094 4.544 4.640 -0.004 0.000 0.262 110 D C 0.563 176.595 176.300 -0.445 0.000 1.254 110 D CA 0.482 54.065 54.000 -0.695 0.000 0.942 110 D CB -0.551 39.668 40.800 -0.969 0.000 0.937 110 D HN 0.585 nan 8.370 nan 0.000 0.508 111 T N -5.654 108.813 114.554 -0.145 0.000 3.130 111 T HA 0.053 4.401 4.350 -0.004 0.000 0.288 111 T C 0.387 175.118 174.700 0.053 0.000 0.936 111 T CA -0.717 61.353 62.100 -0.049 0.000 0.897 111 T CB -0.956 67.888 68.868 -0.040 0.000 1.178 111 T HN 0.087 nan 8.240 nan 0.000 0.543 112 Y N 2.879 123.170 120.300 -0.015 0.000 2.969 112 Y HA 0.284 4.831 4.550 -0.004 0.000 0.339 112 Y C 1.858 177.757 175.900 -0.002 0.000 1.272 112 Y CA 0.352 58.476 58.100 0.040 0.000 1.577 112 Y CB 0.396 38.937 38.460 0.135 0.000 1.234 112 Y HN 0.297 nan 8.280 nan 0.000 0.590 113 A N 4.425 127.001 122.820 -0.407 0.000 1.940 113 A HA -0.186 4.132 4.320 -0.004 0.000 0.221 113 A C 1.740 179.191 177.584 -0.222 0.000 1.190 113 A CA 1.900 53.764 52.037 -0.287 0.000 0.647 113 A CB -1.214 17.550 19.000 -0.392 0.000 0.821 113 A HN 1.089 nan 8.150 nan 0.000 0.457 114 G N -1.326 107.334 108.800 -0.233 0.000 4.464 114 G HA2 0.429 4.386 3.960 -0.004 0.000 0.297 114 G HA3 0.429 4.386 3.960 -0.004 0.000 0.297 114 G C 0.753 175.730 174.900 0.127 0.000 1.342 114 G CA 0.551 45.422 45.100 -0.381 0.000 1.335 114 G HN 0.594 nan 8.290 nan 0.000 0.609 115 G N 0.636 109.553 108.800 0.194 0.000 2.598 115 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.215 115 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.215 115 G C 1.947 176.945 174.900 0.164 0.000 1.131 115 G CA 1.167 46.371 45.100 0.174 0.000 0.785 115 G HN 0.685 nan 8.290 nan 0.000 0.539 116 S N 0.192 116.024 115.700 0.220 0.000 2.469 116 S HA -0.074 4.394 4.470 -0.004 0.000 0.238 116 S C 1.614 176.313 174.600 0.166 0.000 0.998 116 S CA 1.438 59.766 58.200 0.212 0.000 0.957 116 S CB -0.157 63.219 63.200 0.293 0.000 0.764 116 S HN 0.841 nan 8.310 nan 0.000 0.514 117 V N -3.943 116.041 119.914 0.116 0.000 3.172 117 V HA 0.774 4.891 4.120 -0.004 0.000 0.343 117 V C 0.405 176.364 176.094 -0.225 0.000 1.429 117 V CA -0.124 62.192 62.300 0.026 0.000 1.149 117 V CB 0.191 32.091 31.823 0.128 0.000 1.106 117 V HN 0.458 nan 8.190 nan 0.000 0.526 118 G N -0.567 108.010 108.800 -0.372 0.000 4.836 118 G HA2 0.495 4.453 3.960 -0.004 0.000 0.222 118 G HA3 0.495 4.453 3.960 -0.004 0.000 0.222 118 G C 0.325 174.812 174.900 -0.687 0.000 1.332 118 G CA 0.452 45.018 45.100 -0.890 0.000 0.606 118 G HN 0.671 nan 8.290 nan 0.000 0.357 119 G N 0.216 108.951 108.800 -0.108 0.000 2.535 119 G HA2 0.433 4.390 3.960 -0.004 0.000 0.210 119 G HA3 0.433 4.390 3.960 -0.004 0.000 0.210 119 G C 0.200 175.234 174.900 0.223 0.000 1.593 119 G CA 0.756 46.016 45.100 0.266 0.000 0.948 119 G HN 0.447 nan 8.290 nan 0.000 0.476 120 T N 0.189 114.849 114.554 0.178 0.000 2.876 120 T HA 0.596 4.944 4.350 -0.004 0.000 0.289 120 T C -1.194 173.524 174.700 0.031 0.000 1.014 120 T CA -0.284 61.892 62.100 0.127 0.000 0.986 120 T CB 1.766 70.718 68.868 0.139 0.000 1.021 120 T HN 0.314 nan 8.240 nan 0.000 0.458 121 T N 2.725 117.298 114.554 0.031 0.000 3.089 121 T HA 0.487 4.835 4.350 -0.004 0.000 0.340 121 T C -1.393 173.291 174.700 -0.028 0.000 1.008 121 T CA -0.957 61.133 62.100 -0.018 0.000 1.096 121 T CB 0.589 69.461 68.868 0.008 0.000 1.024 121 T HN 0.417 nan 8.240 nan 0.000 0.477 122 D N 1.963 122.325 120.400 -0.063 0.000 2.342 122 D HA 0.723 5.360 4.640 -0.004 0.000 0.243 122 D C -0.962 175.278 176.300 -0.101 0.000 1.019 122 D CA -0.683 53.281 54.000 -0.060 0.000 0.864 122 D CB 2.008 42.783 40.800 -0.042 0.000 1.315 122 D HN 0.321 nan 8.370 nan 0.000 0.468 123 L N 0.946 122.120 121.223 -0.082 0.000 2.541 123 L HA 0.352 4.689 4.340 -0.004 0.000 0.266 123 L C -1.369 175.472 176.870 -0.049 0.000 0.966 123 L CA -0.299 54.484 54.840 -0.096 0.000 0.871 123 L CB 1.638 43.600 42.059 -0.161 0.000 1.232 123 L HN 0.350 nan 8.230 nan 0.000 0.408 124 E N 3.001 123.163 120.200 -0.063 0.000 2.166 124 E HA 0.600 4.947 4.350 -0.004 0.000 0.275 124 E C -0.958 175.590 176.600 -0.086 0.000 0.941 124 E CA -0.594 55.775 56.400 -0.051 0.000 0.784 124 E CB 1.805 31.472 29.700 -0.055 0.000 1.115 124 E HN 0.512 nan 8.360 nan 0.000 0.399 125 T N 3.335 117.868 114.554 -0.035 0.000 2.881 125 T HA 0.343 4.690 4.350 -0.004 0.000 0.291 125 T C -0.678 174.009 174.700 -0.021 0.000 0.990 125 T CA -0.523 61.546 62.100 -0.051 0.000 0.976 125 T CB 0.780 69.678 68.868 0.050 0.000 0.970 125 T HN 0.339 nan 8.240 nan 0.000 0.438 126 M N 4.377 123.943 119.600 -0.055 0.000 2.243 126 M HA 0.479 4.956 4.480 -0.004 0.000 0.324 126 M C -1.037 175.266 176.300 0.005 0.000 1.031 126 M CA -0.686 54.618 55.300 0.008 0.000 0.949 126 M CB 0.935 33.567 32.600 0.053 0.000 1.615 126 M HN 0.403 nan 8.290 nan 0.000 0.430 127 N N 6.679 125.399 118.700 0.032 0.000 2.558 127 N HA 0.327 5.065 4.740 -0.004 0.000 0.242 127 N C -1.787 173.762 175.510 0.064 0.000 0.979 127 N CA -0.265 52.805 53.050 0.034 0.000 0.931 127 N CB 0.913 39.404 38.487 0.007 0.000 1.122 127 N HN 0.821 nan 8.380 nan 0.000 0.508 128 L N 3.078 124.385 121.223 0.139 0.000 2.278 128 L HA 0.278 4.615 4.340 -0.004 0.000 0.287 128 L C 0.324 177.279 176.870 0.141 0.000 1.072 128 L CA -0.388 54.556 54.840 0.172 0.000 0.819 128 L CB 0.404 42.639 42.059 0.293 0.000 1.176 128 L HN 0.536 nan 8.230 nan 0.000 0.435 129 N N 3.993 122.756 118.700 0.105 0.000 2.292 129 N HA 0.756 5.494 4.740 -0.004 0.000 0.303 129 N C -1.581 174.023 175.510 0.157 0.000 1.140 129 N CA -0.639 52.480 53.050 0.114 0.000 0.788 129 N CB 2.044 40.550 38.487 0.030 0.000 1.361 129 N HN 0.484 nan 8.380 nan 0.000 0.489 130 L N 1.787 123.146 121.223 0.226 0.000 2.505 130 L HA 0.693 5.030 4.340 -0.004 0.000 0.266 130 L C -1.592 175.428 176.870 0.251 0.000 0.954 130 L CA -0.178 54.810 54.840 0.247 0.000 0.852 130 L CB 1.570 43.813 42.059 0.308 0.000 1.282 130 L HN 0.858 nan 8.230 nan 0.000 0.403 131 S N 2.290 118.123 115.700 0.221 0.000 2.550 131 S HA 0.906 5.374 4.470 -0.004 0.000 0.270 131 S C -0.587 174.165 174.600 0.253 0.000 1.145 131 S CA -0.387 57.948 58.200 0.225 0.000 0.852 131 S CB 1.652 64.956 63.200 0.174 0.000 1.119 131 S HN 0.884 nan 8.310 nan 0.000 0.465 132 G N -0.263 108.701 108.800 0.273 0.000 2.511 132 G HA2 0.896 4.854 3.960 -0.004 0.000 0.318 132 G HA3 0.896 4.854 3.960 -0.004 0.000 0.318 132 G C -0.907 174.170 174.900 0.294 0.000 1.210 132 G CA -0.702 44.589 45.100 0.319 0.000 0.969 132 G HN 1.372 nan 8.290 nan 0.000 0.484 133 A N -0.388 122.614 122.820 0.303 0.000 2.587 133 A HA 0.756 5.074 4.320 -0.004 0.000 0.293 133 A C -2.015 175.642 177.584 0.121 0.000 1.087 133 A CA -0.648 51.529 52.037 0.233 0.000 0.692 133 A CB 1.532 20.640 19.000 0.180 0.000 1.291 133 A HN 1.397 nan 8.150 nan 0.000 0.407 134 Y N 1.031 121.266 120.300 -0.108 0.000 2.406 134 Y HA 0.675 5.223 4.550 -0.004 0.000 0.340 134 Y C -0.081 175.766 175.900 -0.088 0.000 0.975 134 Y CA -0.696 57.136 58.100 -0.446 0.000 1.056 134 Y CB 1.494 39.577 38.460 -0.629 0.000 1.210 134 Y HN 0.790 nan 8.280 nan 0.000 0.448 135 R N 7.060 127.147 120.500 -0.688 0.000 2.233 135 R HA 0.188 4.526 4.340 -0.004 0.000 0.334 135 R C 0.082 175.866 176.300 -0.860 0.000 1.037 135 R CA -0.460 55.334 56.100 -0.510 0.000 0.920 135 R CB 0.780 30.947 30.300 -0.221 0.000 1.137 135 R HN 0.959 nan 8.270 nan 0.000 0.492 136 L N 4.600 125.395 121.223 -0.713 0.000 2.017 136 L HA -0.053 4.285 4.340 -0.004 0.000 0.208 136 L C 0.144 176.961 176.870 -0.088 0.000 1.073 136 L CA 2.154 56.751 54.840 -0.405 0.000 0.745 136 L CB -0.559 41.549 42.059 0.081 0.000 0.894 136 L HN 0.902 nan 8.230 nan 0.000 0.432 137 N N -3.529 115.178 118.700 0.011 0.000 3.522 137 N HA 0.072 4.809 4.740 -0.004 0.000 0.328 137 N C 0.278 175.817 175.510 0.049 0.000 1.623 137 N CA -0.070 53.018 53.050 0.063 0.000 0.812 137 N CB -0.069 38.504 38.487 0.144 0.000 2.008 137 N HN 0.059 nan 8.380 nan 0.000 0.601 138 N N 0.054 118.790 118.700 0.060 0.000 2.188 138 N HA -0.144 4.594 4.740 -0.004 0.000 0.184 138 N C 1.493 177.009 175.510 0.010 0.000 1.018 138 N CA 1.378 54.442 53.050 0.023 0.000 0.858 138 N CB -0.252 38.249 38.487 0.022 0.000 0.989 138 N HN 0.511 nan 8.380 nan 0.000 0.426 139 A N 1.365 124.231 122.820 0.076 0.000 1.849 139 A HA 0.095 4.413 4.320 -0.004 0.000 0.214 139 A C 0.592 178.145 177.584 -0.052 0.000 1.269 139 A CA 0.086 52.143 52.037 0.033 0.000 0.605 139 A CB -1.144 17.994 19.000 0.231 0.000 0.937 139 A HN 0.306 nan 8.150 nan 0.000 0.461 140 W N -0.548 120.833 121.300 0.135 0.000 2.042 140 W HA 0.474 5.132 4.660 -0.004 0.000 0.358 140 W C 0.747 177.209 176.519 -0.095 0.000 1.325 140 W CA 1.351 58.691 57.345 -0.009 0.000 1.311 140 W CB 0.201 29.672 29.460 0.019 0.000 1.210 140 W HN 0.334 nan 8.180 nan 0.000 0.620 141 S N 0.540 116.204 115.700 -0.059 0.000 2.658 141 S HA 0.473 4.941 4.470 -0.004 0.000 0.312 141 S C -1.717 172.792 174.600 -0.153 0.000 1.006 141 S CA -0.998 57.190 58.200 -0.019 0.000 0.855 141 S CB -0.391 62.773 63.200 -0.060 0.000 1.053 141 S HN 0.195 nan 8.310 nan 0.000 0.455 142 F N 1.606 121.606 119.950 0.082 0.000 2.577 142 F HA 0.903 5.428 4.527 -0.003 0.000 0.318 142 F C 0.908 176.795 175.800 0.145 0.000 1.065 142 F CA -0.438 57.652 58.000 0.150 0.000 0.929 142 F CB 2.144 41.258 39.000 0.191 0.000 1.237 142 F HN 0.741 nan 8.300 nan 0.000 0.468 143 G N 0.756 109.769 108.800 0.355 0.000 2.660 143 G HA2 0.755 4.713 3.960 -0.004 0.000 0.294 143 G HA3 0.755 4.713 3.960 -0.004 0.000 0.294 143 G C -2.460 172.614 174.900 0.289 0.000 1.369 143 G CA -0.839 44.428 45.100 0.277 0.000 0.912 143 G HN 0.601 nan 8.290 nan 0.000 0.479 144 L N 0.048 121.433 121.223 0.270 0.000 2.526 144 L HA 0.765 5.103 4.340 -0.004 0.000 0.263 144 L C 0.202 177.232 176.870 0.267 0.000 0.943 144 L CA 0.002 55.014 54.840 0.286 0.000 0.859 144 L CB 2.346 44.572 42.059 0.279 0.000 1.313 144 L HN 1.011 nan 8.230 nan 0.000 0.406 145 G N 1.731 110.699 108.800 0.281 0.000 2.733 145 G HA2 0.663 4.621 3.960 -0.004 0.000 0.288 145 G HA3 0.663 4.621 3.960 -0.004 0.000 0.288 145 G C -2.199 172.922 174.900 0.369 0.000 1.373 145 G CA -0.557 44.710 45.100 0.279 0.000 0.895 145 G HN 0.449 nan 8.290 nan 0.000 0.479 146 F N 0.484 120.540 119.950 0.177 0.000 2.563 146 F HA 0.697 5.222 4.527 -0.004 0.000 0.316 146 F C -1.051 174.856 175.800 0.178 0.000 1.076 146 F CA -1.168 56.949 58.000 0.195 0.000 0.921 146 F CB 2.216 41.311 39.000 0.158 0.000 1.209 146 F HN 0.312 nan 8.300 nan 0.000 0.462 147 N N 3.548 121.897 118.700 -0.586 0.000 2.295 147 N HA 0.576 5.314 4.740 -0.004 0.000 0.293 147 N C -1.671 173.549 175.510 -0.483 0.000 1.040 147 N CA -0.583 52.233 53.050 -0.391 0.000 0.840 147 N CB 2.146 40.523 38.487 -0.183 0.000 1.468 147 N HN 0.758 nan 8.380 nan 0.000 0.478 148 A N 2.146 124.888 122.820 -0.131 0.000 2.328 148 A HA 0.474 4.791 4.320 -0.004 0.000 0.318 148 A C -0.309 177.423 177.584 0.246 0.000 1.347 148 A CA -0.574 51.514 52.037 0.085 0.000 0.842 148 A CB 0.324 19.524 19.000 0.334 0.000 1.148 148 A HN 0.372 nan 8.150 nan 0.000 0.499 149 V N 3.356 123.282 119.914 0.021 0.000 2.432 149 V HA 0.246 4.363 4.120 -0.004 0.000 0.275 149 V C -0.465 175.492 176.094 -0.227 0.000 1.043 149 V CA -0.235 62.020 62.300 -0.075 0.000 0.925 149 V CB 0.840 32.554 31.823 -0.181 0.000 0.985 149 V HN 0.748 nan 8.190 nan 0.000 0.466 150 Y N 4.848 124.750 120.300 -0.664 0.000 2.377 150 Y HA 0.762 5.310 4.550 -0.004 0.000 0.339 150 Y C -0.040 175.493 175.900 -0.611 0.000 1.011 150 Y CA -0.870 56.496 58.100 -1.224 0.000 1.093 150 Y CB 1.412 38.689 38.460 -1.972 0.000 1.201 150 Y HN 0.716 nan 8.280 nan 0.000 0.455 151 A N 6.811 128.948 122.820 -1.139 0.000 2.454 151 A HA 0.881 5.199 4.320 -0.004 0.000 0.302 151 A C -1.224 175.962 177.584 -0.664 0.000 1.079 151 A CA -1.068 50.536 52.037 -0.721 0.000 0.731 151 A CB 1.611 20.371 19.000 -0.400 0.000 1.299 151 A HN 0.806 nan 8.150 nan 0.000 0.413 152 R N -0.104 120.183 120.500 -0.355 0.000 2.628 152 R HA 0.771 5.109 4.340 -0.004 0.000 0.288 152 R C -0.910 175.309 176.300 -0.135 0.000 0.980 152 R CA -0.352 55.616 56.100 -0.219 0.000 0.891 152 R CB 2.365 32.548 30.300 -0.196 0.000 1.188 152 R HN 1.148 nan 8.270 nan 0.000 0.450 153 A N 2.147 124.842 122.820 -0.208 0.000 2.599 153 A HA 0.698 5.016 4.320 -0.004 0.000 0.290 153 A C -1.665 175.725 177.584 -0.323 0.000 1.101 153 A CA -0.712 51.164 52.037 -0.268 0.000 0.674 153 A CB 2.323 21.109 19.000 -0.357 0.000 1.277 153 A HN 0.590 nan 8.150 nan 0.000 0.419 154 K N 0.571 120.800 120.400 -0.284 0.000 2.569 154 K HA 0.652 4.970 4.320 -0.004 0.000 0.259 154 K C -2.263 174.176 176.600 -0.268 0.000 0.932 154 K CA -0.450 55.664 56.287 -0.289 0.000 0.833 154 K CB 1.459 33.857 32.500 -0.170 0.000 1.340 154 K HN 0.666 nan 8.250 nan 0.000 0.429 155 I N 3.002 123.365 120.570 -0.346 0.000 2.499 155 I HA 0.335 4.503 4.170 -0.004 0.000 0.288 155 I C -1.020 174.902 176.117 -0.325 0.000 1.048 155 I CA -0.609 60.502 61.300 -0.314 0.000 1.062 155 I CB 2.230 39.981 38.000 -0.414 0.000 1.238 155 I HN 0.581 nan 8.210 nan 0.000 0.426 156 E N 6.039 126.107 120.200 -0.221 0.000 2.275 156 E HA 0.537 4.884 4.350 -0.004 0.000 0.270 156 E C -1.220 175.186 176.600 -0.323 0.000 0.882 156 E CA -1.026 55.203 56.400 -0.285 0.000 0.758 156 E CB 2.783 32.371 29.700 -0.187 0.000 1.195 156 E HN 0.334 nan 8.360 nan 0.000 0.419 157 R N 1.727 121.945 120.500 -0.470 0.000 2.892 157 R HA 0.660 4.998 4.340 -0.004 0.000 0.265 157 R C -0.907 175.000 176.300 -0.656 0.000 1.025 157 R CA -0.734 55.181 56.100 -0.309 0.000 0.982 157 R CB 1.019 31.289 30.300 -0.050 0.000 1.185 157 R HN 0.391 nan 8.270 nan 0.000 0.484 158 F N -1.241 118.723 119.950 0.024 0.000 2.629 158 F HA 0.465 4.989 4.527 -0.004 0.000 0.316 158 F C 0.476 176.302 175.800 0.043 0.000 1.081 158 F CA -1.163 56.852 58.000 0.025 0.000 0.954 158 F CB 1.518 40.534 39.000 0.027 0.000 1.337 158 F HN 0.581 nan 8.300 nan 0.000 0.474 159 A N 1.377 124.327 122.820 0.217 0.000 3.004 159 A HA 0.421 4.739 4.320 -0.004 0.000 0.252 159 A C 1.540 179.225 177.584 0.167 0.000 1.802 159 A CA 0.483 52.604 52.037 0.140 0.000 1.424 159 A CB -1.672 17.363 19.000 0.059 0.000 1.005 159 A HN 1.071 nan 8.150 nan 0.000 0.631 160 G N 1.885 110.811 108.800 0.210 0.000 3.665 160 G HA2 -0.396 3.561 3.960 -0.004 0.000 0.251 160 G HA3 -0.396 3.561 3.960 -0.004 0.000 0.251 160 G C 0.649 175.635 174.900 0.144 0.000 0.940 160 G CA 1.616 46.823 45.100 0.179 0.000 0.741 160 G HN 0.946 nan 8.290 nan 0.000 1.302 161 D N -1.648 118.871 120.400 0.197 0.000 2.651 161 D HA 0.244 4.882 4.640 -0.004 0.000 0.280 161 D C 1.575 177.972 176.300 0.162 0.000 1.496 161 D CA -0.286 53.804 54.000 0.151 0.000 0.792 161 D CB -0.384 40.494 40.800 0.131 0.000 1.144 161 D HN 0.358 nan 8.370 nan 0.000 0.470 162 L N 0.496 121.828 121.223 0.182 0.000 2.141 162 L HA 0.050 4.388 4.340 -0.004 0.000 0.209 162 L C 2.284 179.203 176.870 0.081 0.000 1.094 162 L CA 1.654 56.564 54.840 0.116 0.000 0.763 162 L CB -0.269 41.859 42.059 0.115 0.000 0.908 162 L HN 0.397 nan 8.230 nan 0.000 0.437 163 G N -0.666 108.183 108.800 0.081 0.000 2.476 163 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.218 163 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.218 163 G C 1.149 176.096 174.900 0.079 0.000 1.164 163 G CA 0.877 46.024 45.100 0.078 0.000 0.768 163 G HN 0.403 nan 8.290 nan 0.000 0.560 164 Q N -0.414 119.428 119.800 0.070 0.000 1.893 164 Q HA 0.174 4.511 4.340 -0.004 0.000 0.752 164 Q C 2.141 178.168 176.000 0.045 0.000 0.969 164 Q CA 0.698 56.534 55.803 0.055 0.000 0.742 164 Q CB -0.211 28.558 28.738 0.052 0.000 3.246 164 Q HN 0.254 nan 8.270 nan 0.000 0.230 165 L N -1.431 119.811 121.223 0.032 0.000 3.356 165 L HA -0.487 3.851 4.340 -0.004 0.000 0.188 165 L C 2.080 178.955 176.870 0.008 0.000 4.317 165 L CA 2.101 56.947 54.840 0.008 0.000 0.554 165 L CB -2.273 39.776 42.059 -0.016 0.000 3.420 165 L HN 0.546 nan 8.230 nan 0.000 0.457 166 V N -0.229 119.695 119.914 0.018 0.000 2.317 166 V HA -0.372 3.746 4.120 -0.004 0.000 0.251 166 V C 2.749 178.857 176.094 0.024 0.000 1.065 166 V CA 2.527 64.842 62.300 0.025 0.000 1.049 166 V CB -1.160 30.697 31.823 0.056 0.000 0.651 166 V HN 0.669 nan 8.190 nan 0.000 0.450 167 A N 0.797 123.637 122.820 0.034 0.000 1.834 167 A HA -0.139 4.178 4.320 -0.004 0.000 0.216 167 A C 2.315 179.907 177.584 0.013 0.000 1.203 167 A CA 2.025 54.078 52.037 0.028 0.000 0.621 167 A CB -1.460 17.561 19.000 0.036 0.000 0.841 167 A HN 0.613 nan 8.150 nan 0.000 0.446 168 G N -1.473 107.335 108.800 0.012 0.000 2.916 168 G HA2 0.045 4.002 3.960 -0.004 0.000 0.205 168 G HA3 0.045 4.002 3.960 -0.004 0.000 0.205 168 G C 1.029 175.929 174.900 -0.001 0.000 1.163 168 G CA 0.887 45.990 45.100 0.005 0.000 0.821 168 G HN 0.645 nan 8.290 nan 0.000 0.515 169 Q N -0.488 119.311 119.800 -0.002 0.000 2.135 169 Q HA 0.379 4.716 4.340 -0.004 0.000 0.222 169 Q C 1.083 177.078 176.000 -0.009 0.000 0.808 169 Q CA -0.131 55.667 55.803 -0.007 0.000 1.049 169 Q CB 0.263 28.995 28.738 -0.010 0.000 1.168 169 Q HN 0.473 nan 8.270 nan 0.000 0.483 170 I N -0.065 120.500 120.570 -0.009 0.000 4.338 170 I HA 0.118 4.286 4.170 -0.004 0.000 0.329 170 I C 0.814 176.923 176.117 -0.014 0.000 1.378 170 I CA 0.009 61.300 61.300 -0.015 0.000 1.170 170 I CB 0.687 38.676 38.000 -0.019 0.000 1.206 170 I HN 0.232 nan 8.210 nan 0.000 0.432 171 M N -0.213 119.382 119.600 -0.009 0.000 2.333 171 M HA 0.190 4.667 4.480 -0.004 0.000 0.257 171 M C 1.340 177.635 176.300 -0.007 0.000 1.078 171 M CA 0.636 55.931 55.300 -0.007 0.000 1.005 171 M CB 0.270 32.868 32.600 -0.004 0.000 1.444 171 M HN 0.099 nan 8.290 nan 0.000 0.496 172 Q N 0.046 119.841 119.800 -0.008 0.000 2.378 172 Q HA 0.195 4.532 4.340 -0.004 0.000 0.229 172 Q C 0.731 176.725 176.000 -0.009 0.000 0.882 172 Q CA 0.186 55.984 55.803 -0.008 0.000 0.936 172 Q CB 0.678 29.412 28.738 -0.007 0.000 1.092 172 Q HN 0.295 nan 8.270 nan 0.000 0.535 173 S N 1.613 117.306 115.700 -0.011 0.000 2.510 173 S HA 0.233 4.701 4.470 -0.004 0.000 0.279 173 S C -2.363 172.229 174.600 -0.014 0.000 1.284 173 S CA -1.327 56.865 58.200 -0.013 0.000 1.059 173 S CB 0.522 63.712 63.200 -0.017 0.000 0.901 173 S HN -0.074 nan 8.310 nan 0.000 0.491 174 P HA 0.270 nan 4.420 nan 0.000 0.244 174 P C -0.693 176.598 177.300 -0.015 0.000 1.723 174 P CA 0.205 63.298 63.100 -0.012 0.000 1.110 174 P CB -0.201 31.494 31.700 -0.010 0.000 1.972 182 Q N 0.864 120.645 119.800 -0.032 0.000 2.541 182 Q HA 0.420 4.757 4.340 -0.004 0.000 0.215 182 Q C 1.946 177.933 176.000 -0.021 0.000 0.977 182 Q CA 1.105 56.893 55.803 -0.024 0.000 0.934 182 Q CB 0.075 28.803 28.738 -0.016 0.000 0.988 182 Q HN 0.433 nan 8.270 nan 0.000 0.521 183 A N 0.856 123.660 122.820 -0.026 0.000 1.984 183 A HA 0.051 4.368 4.320 -0.004 0.000 0.214 183 A C 1.804 179.370 177.584 -0.031 0.000 1.173 183 A CA 0.113 52.137 52.037 -0.021 0.000 0.673 183 A CB -0.083 18.904 19.000 -0.021 0.000 0.830 183 A HN 0.338 nan 8.150 nan 0.000 0.453 184 L N -0.799 120.392 121.223 -0.053 0.000 2.622 184 L HA 0.114 4.452 4.340 -0.004 0.000 0.233 184 L C 2.174 179.009 176.870 -0.059 0.000 1.156 184 L CA 1.287 56.075 54.840 -0.086 0.000 0.866 184 L CB -0.175 41.807 42.059 -0.128 0.000 0.980 184 L HN 0.384 nan 8.230 nan 0.000 0.448 185 A N -1.961 120.841 122.820 -0.029 0.000 2.070 185 A HA 0.429 4.746 4.320 -0.004 0.000 0.202 185 A C 2.148 179.742 177.584 0.017 0.000 1.277 185 A CA 0.552 52.585 52.037 -0.006 0.000 0.872 185 A CB -0.289 18.704 19.000 -0.012 0.000 0.933 185 A HN 0.261 nan 8.150 nan 0.000 0.475 186 A N -0.928 121.899 122.820 0.013 0.000 2.178 186 A HA 0.166 4.484 4.320 -0.004 0.000 0.211 186 A C 1.972 179.579 177.584 0.038 0.000 1.157 186 A CA 1.664 53.715 52.037 0.024 0.000 0.780 186 A CB -0.682 18.327 19.000 0.015 0.000 0.828 186 A HN 0.315 nan 8.150 nan 0.000 0.476 187 T N 0.090 114.666 114.554 0.037 0.000 2.770 187 T HA 0.023 4.370 4.350 -0.004 0.000 0.263 187 T C 2.296 177.071 174.700 0.123 0.000 1.039 187 T CA 1.449 63.585 62.100 0.060 0.000 1.142 187 T CB -0.290 68.591 68.868 0.021 0.000 0.868 187 T HN 0.546 nan 8.240 nan 0.000 0.435 188 A N 1.649 124.552 122.820 0.138 0.000 1.933 188 A HA -0.115 4.203 4.320 -0.004 0.000 0.218 188 A C 2.017 179.683 177.584 0.136 0.000 1.175 188 A CA 1.918 54.082 52.037 0.211 0.000 0.628 188 A CB -0.916 18.200 19.000 0.193 0.000 0.814 188 A HN 0.562 nan 8.150 nan 0.000 0.444 189 N N -0.408 118.346 118.700 0.090 0.000 2.585 189 N HA -0.009 4.728 4.740 -0.004 0.000 0.188 189 N C 1.046 176.594 175.510 0.064 0.000 1.102 189 N CA 0.989 54.078 53.050 0.066 0.000 0.920 189 N CB -0.178 38.337 38.487 0.046 0.000 0.963 189 N HN 0.339 nan 8.380 nan 0.000 0.447 190 G N -0.576 108.270 108.800 0.077 0.000 3.805 190 G HA2 0.263 4.221 3.960 -0.004 0.000 0.290 190 G HA3 0.263 4.221 3.960 -0.004 0.000 0.290 190 G C -0.228 174.717 174.900 0.076 0.000 1.077 190 G CA -0.391 44.750 45.100 0.068 0.000 0.852 190 G HN 0.198 nan 8.290 nan 0.000 0.531 191 I N 2.116 122.733 120.570 0.079 0.000 2.287 191 I HA 0.125 4.293 4.170 -0.004 0.000 0.290 191 I C -0.539 175.608 176.117 0.050 0.000 1.069 191 I CA -0.925 60.412 61.300 0.062 0.000 1.237 191 I CB 0.758 38.781 38.000 0.040 0.000 1.418 191 I HN -0.027 nan 8.210 nan 0.000 0.481 192 D N 4.725 125.154 120.400 0.048 0.000 2.730 192 D HA -0.085 4.553 4.640 -0.004 0.000 0.225 192 D C 1.377 177.710 176.300 0.055 0.000 1.107 192 D CA 0.371 54.398 54.000 0.045 0.000 0.837 192 D CB 0.755 41.579 40.800 0.040 0.000 1.171 192 D HN 0.493 nan 8.370 nan 0.000 0.498 193 S N 2.158 117.886 115.700 0.047 0.000 2.400 193 S HA -0.245 4.223 4.470 -0.004 0.000 0.234 193 S C 1.161 175.804 174.600 0.071 0.000 1.049 193 S CA 1.412 59.645 58.200 0.055 0.000 1.039 193 S CB -0.263 62.952 63.200 0.025 0.000 0.856 193 S HN 0.658 nan 8.310 nan 0.000 0.465 194 N N 1.152 119.874 118.700 0.036 0.000 2.839 194 N HA 0.099 4.837 4.740 -0.004 0.000 0.314 194 N C -1.268 174.363 175.510 0.201 0.000 1.449 194 N CA -0.112 52.954 53.050 0.027 0.000 1.050 194 N CB -0.169 38.227 38.487 -0.152 0.000 1.364 194 N HN -0.052 nan 8.380 nan 0.000 0.512 195 T N 0.890 115.583 114.554 0.233 0.000 2.738 195 T HA 0.157 4.505 4.350 -0.004 0.000 0.298 195 T C 0.267 175.085 174.700 0.197 0.000 0.962 195 T CA -0.521 61.678 62.100 0.166 0.000 0.972 195 T CB 0.718 69.623 68.868 0.061 0.000 0.928 195 T HN 0.171 nan 8.240 nan 0.000 0.474 196 K N 2.611 123.102 120.400 0.151 0.000 2.320 196 K HA -0.061 4.257 4.320 -0.004 0.000 0.269 196 K C 1.441 177.927 176.600 -0.190 0.000 1.182 196 K CA 0.096 56.266 56.287 -0.195 0.000 1.190 196 K CB 0.147 32.534 32.500 -0.188 0.000 0.850 196 K HN 0.512 nan 8.250 nan 0.000 0.467 197 T N 1.488 115.910 114.554 -0.221 0.000 3.035 197 T HA 0.046 4.394 4.350 -0.004 0.000 0.268 197 T C -0.054 174.590 174.700 -0.093 0.000 1.109 197 T CA 0.912 62.945 62.100 -0.112 0.000 1.119 197 T CB 0.118 68.962 68.868 -0.040 0.000 0.900 197 T HN 0.688 nan 8.240 nan 0.000 0.503 198 A N 0.115 122.818 122.820 -0.194 0.000 2.573 198 A HA 0.541 4.859 4.320 -0.004 0.000 0.299 198 A C -1.610 175.822 177.584 -0.253 0.000 1.060 198 A CA -0.764 51.185 52.037 -0.148 0.000 0.736 198 A CB 0.706 19.741 19.000 0.059 0.000 1.280 198 A HN 0.469 nan 8.150 nan 0.000 0.401 199 H N 1.184 120.003 119.070 -0.417 0.000 2.689 199 H HA 0.778 5.331 4.556 -0.004 0.000 0.346 199 H C -1.888 173.236 175.328 -0.339 0.000 1.037 199 H CA -0.597 55.224 56.048 -0.378 0.000 1.234 199 H CB 1.104 30.664 29.762 -0.336 0.000 1.572 199 H HN 0.549 nan 8.280 nan 0.000 0.524 200 L N 6.035 126.760 121.223 -0.831 0.000 2.439 200 L HA 0.397 4.735 4.340 -0.004 0.000 0.270 200 L C -0.996 175.448 176.870 -0.710 0.000 0.972 200 L CA -0.614 53.836 54.840 -0.651 0.000 0.836 200 L CB 1.661 43.430 42.059 -0.482 0.000 1.255 200 L HN 0.837 nan 8.230 nan 0.000 0.404 201 N N 1.812 120.151 118.700 -0.603 0.000 2.277 201 N HA 0.875 5.613 4.740 -0.004 0.000 0.286 201 N C -0.912 174.381 175.510 -0.362 0.000 1.140 201 N CA -0.582 52.197 53.050 -0.451 0.000 0.799 201 N CB 3.198 41.499 38.487 -0.309 0.000 1.596 201 N HN 0.624 nan 8.380 nan 0.000 0.473 202 G N 0.771 109.334 108.800 -0.395 0.000 2.596 202 G HA2 0.269 4.226 3.960 -0.004 0.000 0.296 202 G HA3 0.269 4.226 3.960 -0.004 0.000 0.296 202 G C -1.939 172.920 174.900 -0.069 0.000 1.513 202 G CA -0.800 44.152 45.100 -0.246 0.000 0.851 202 G HN 0.677 nan 8.290 nan 0.000 0.548 203 N N 0.573 119.332 118.700 0.097 0.000 2.370 203 N HA 0.777 5.514 4.740 -0.004 0.000 0.303 203 N C -0.599 174.998 175.510 0.146 0.000 1.103 203 N CA -0.584 52.525 53.050 0.098 0.000 0.848 203 N CB 2.530 41.072 38.487 0.092 0.000 1.235 203 N HN 0.635 nan 8.380 nan 0.000 0.496 204 Q N -0.159 119.589 119.800 -0.086 0.000 2.702 204 Q HA 0.431 4.768 4.340 -0.004 0.000 0.289 204 Q C -2.275 173.578 176.000 -0.245 0.000 0.923 204 Q CA -0.522 55.218 55.803 -0.106 0.000 0.787 204 Q CB 1.292 29.858 28.738 -0.287 0.000 1.476 204 Q HN 0.640 nan 8.270 nan 0.000 0.402 205 W N 0.230 121.459 121.300 -0.119 0.000 2.578 205 W HA 0.849 5.507 4.660 -0.004 0.000 0.346 205 W C 0.263 176.500 176.519 -0.470 0.000 1.075 205 W CA -0.362 56.840 57.345 -0.239 0.000 1.233 205 W CB 2.426 31.759 29.460 -0.212 0.000 1.358 205 W HN 0.702 nan 8.180 nan 0.000 0.574 206 G N 1.396 109.968 108.800 -0.379 0.000 2.620 206 G HA2 0.744 4.702 3.960 -0.004 0.000 0.301 206 G HA3 0.744 4.702 3.960 -0.004 0.000 0.301 206 G C -2.176 172.333 174.900 -0.653 0.000 1.347 206 G CA -0.667 44.169 45.100 -0.440 0.000 0.971 206 G HN 0.225 nan 8.290 nan 0.000 0.488 207 F N -0.008 119.929 119.950 -0.021 0.000 2.538 207 F HA 0.872 5.397 4.527 -0.003 0.000 0.325 207 F C 0.753 176.487 175.800 -0.110 0.000 1.066 207 F CA -0.372 57.563 58.000 -0.108 0.000 0.946 207 F CB 2.839 41.815 39.000 -0.040 0.000 1.199 207 F HN 0.793 nan 8.300 nan 0.000 0.473 208 G N 0.413 109.214 108.800 0.002 0.000 2.608 208 G HA2 0.568 4.526 3.960 -0.004 0.000 0.291 208 G HA3 0.568 4.526 3.960 -0.004 0.000 0.291 208 G C -2.321 172.625 174.900 0.077 0.000 1.425 208 G CA -0.856 44.256 45.100 0.021 0.000 0.787 208 G HN 0.698 nan 8.290 nan 0.000 0.484 209 W N 0.397 121.641 121.300 -0.093 0.000 2.992 209 W HA 0.779 5.437 4.660 -0.003 0.000 0.342 209 W C -1.071 175.399 176.519 -0.082 0.000 1.176 209 W CA -1.188 56.143 57.345 -0.024 0.000 1.118 209 W CB 1.217 30.723 29.460 0.076 0.000 1.457 209 W HN 0.791 nan 8.180 nan 0.000 0.573 210 N N 0.750 119.476 118.700 0.044 0.000 2.396 210 N HA 0.689 5.427 4.740 -0.004 0.000 0.275 210 N C -1.941 173.655 175.510 0.143 0.000 1.218 210 N CA -0.508 52.443 53.050 -0.164 0.000 0.812 210 N CB 2.130 40.521 38.487 -0.161 0.000 1.592 210 N HN 0.800 nan 8.380 nan 0.000 0.480 211 A N -0.121 122.781 122.820 0.136 0.000 2.569 211 A HA 0.968 5.286 4.320 -0.004 0.000 0.290 211 A C -0.722 176.999 177.584 0.229 0.000 1.136 211 A CA -0.284 51.921 52.037 0.281 0.000 0.710 211 A CB 1.702 20.972 19.000 0.451 0.000 1.303 211 A HN 1.088 nan 8.150 nan 0.000 0.413 212 G N -0.240 108.705 108.800 0.243 0.000 2.752 212 G HA2 0.544 4.502 3.960 -0.004 0.000 0.298 212 G HA3 0.544 4.502 3.960 -0.004 0.000 0.298 212 G C -1.434 173.558 174.900 0.153 0.000 1.434 212 G CA -0.440 44.772 45.100 0.187 0.000 1.004 212 G HN 0.656 nan 8.290 nan 0.000 0.560 213 I N 1.238 121.869 120.570 0.102 0.000 2.460 213 I HA 0.631 4.798 4.170 -0.004 0.000 0.298 213 I C -0.570 175.511 176.117 -0.061 0.000 0.989 213 I CA -1.000 60.277 61.300 -0.039 0.000 1.173 213 I CB 2.094 40.123 38.000 0.048 0.000 1.338 213 I HN 0.405 nan 8.210 nan 0.000 0.456 214 L N 7.144 128.270 121.223 -0.162 0.000 2.439 214 L HA 0.443 4.781 4.340 -0.004 0.000 0.270 214 L C -1.820 174.909 176.870 -0.236 0.000 0.972 214 L CA -0.396 54.359 54.840 -0.142 0.000 0.836 214 L CB 1.633 43.626 42.059 -0.110 0.000 1.255 214 L HN 0.564 nan 8.230 nan 0.000 0.404 215 Y N 4.323 124.362 120.300 -0.435 0.000 2.328 215 Y HA 0.474 5.022 4.550 -0.004 0.000 0.333 215 Y C -0.648 175.046 175.900 -0.342 0.000 0.958 215 Y CA -0.604 57.102 58.100 -0.656 0.000 1.167 215 Y CB 1.357 39.246 38.460 -0.951 0.000 1.151 215 Y HN 0.607 nan 8.280 nan 0.000 0.470 216 E N 7.105 126.985 120.200 -0.535 0.000 2.035 216 E HA 0.107 4.455 4.350 -0.004 0.000 0.271 216 E C 0.461 176.701 176.600 -0.600 0.000 0.953 216 E CA -0.226 55.888 56.400 -0.476 0.000 0.777 216 E CB 1.665 31.204 29.700 -0.267 0.000 1.104 216 E HN 0.882 nan 8.360 nan 0.000 0.408 217 L N 2.665 123.504 121.223 -0.639 0.000 2.127 217 L HA -0.195 4.142 4.340 -0.004 0.000 0.211 217 L C 0.321 177.067 176.870 -0.205 0.000 1.089 217 L CA 1.695 56.268 54.840 -0.445 0.000 0.757 217 L CB 0.125 42.053 42.059 -0.219 0.000 0.899 217 L HN 0.675 nan 8.230 nan 0.000 0.434 218 D N -5.577 114.722 120.400 -0.169 0.000 2.755 218 D HA 0.054 4.692 4.640 -0.004 0.000 0.277 218 D C 0.072 176.312 176.300 -0.100 0.000 1.261 218 D CA -0.728 53.212 54.000 -0.099 0.000 0.759 218 D CB 0.672 41.440 40.800 -0.053 0.000 1.279 218 D HN -0.406 nan 8.370 nan 0.000 0.420 219 K N -0.471 119.881 120.400 -0.081 0.000 2.520 219 K HA 0.025 4.343 4.320 -0.004 0.000 0.198 219 K C 0.615 177.166 176.600 -0.081 0.000 1.045 219 K CA 1.041 57.273 56.287 -0.091 0.000 0.934 219 K CB -0.263 32.190 32.500 -0.080 0.000 0.766 219 K HN 0.327 nan 8.250 nan 0.000 0.483 220 N N -0.577 118.098 118.700 -0.043 0.000 2.166 220 N HA 0.057 4.795 4.740 -0.004 0.000 0.213 220 N C -0.862 174.686 175.510 0.063 0.000 1.222 220 N CA 0.067 53.130 53.050 0.022 0.000 0.900 220 N CB 0.635 39.144 38.487 0.036 0.000 1.055 220 N HN 0.063 nan 8.380 nan 0.000 0.515 221 N N 1.228 119.917 118.700 -0.019 0.000 2.352 221 N HA 0.372 5.109 4.740 -0.004 0.000 0.291 221 N C -0.714 174.690 175.510 -0.177 0.000 1.040 221 N CA -0.253 52.764 53.050 -0.055 0.000 0.864 221 N CB 2.574 41.053 38.487 -0.013 0.000 1.440 221 N HN 0.171 nan 8.380 nan 0.000 0.483 222 R N 0.295 120.609 120.500 -0.310 0.000 2.690 222 R HA 0.513 4.851 4.340 -0.004 0.000 0.269 222 R C -1.834 174.084 176.300 -0.638 0.000 1.037 222 R CA -0.782 55.100 56.100 -0.364 0.000 0.877 222 R CB 1.082 31.218 30.300 -0.273 0.000 1.255 222 R HN 0.309 nan 8.270 nan 0.000 0.467 223 Y N -0.317 119.886 120.300 -0.162 0.000 2.576 223 Y HA 0.856 5.404 4.550 -0.004 0.000 0.346 223 Y C -0.461 175.388 175.900 -0.085 0.000 1.018 223 Y CA -0.713 57.326 58.100 -0.102 0.000 1.050 223 Y CB 2.926 41.356 38.460 -0.051 0.000 1.280 223 Y HN 0.985 nan 8.280 nan 0.000 0.474 224 A N 1.630 124.500 122.820 0.083 0.000 2.520 224 A HA 0.725 5.043 4.320 -0.004 0.000 0.298 224 A C -2.437 175.198 177.584 0.085 0.000 1.051 224 A CA -0.580 51.487 52.037 0.050 0.000 0.690 224 A CB 1.559 20.563 19.000 0.007 0.000 1.281 224 A HN 0.642 nan 8.150 nan 0.000 0.402 225 L N 2.261 123.543 121.223 0.098 0.000 2.325 225 L HA 0.823 5.161 4.340 -0.004 0.000 0.281 225 L C -0.025 176.956 176.870 0.185 0.000 1.004 225 L CA 0.349 55.270 54.840 0.135 0.000 0.823 225 L CB 1.784 43.916 42.059 0.122 0.000 1.236 225 L HN 0.907 nan 8.230 nan 0.000 0.415 226 T N 1.661 116.356 114.554 0.235 0.000 2.881 226 T HA 0.480 4.827 4.350 -0.004 0.000 0.290 226 T C -1.009 173.898 174.700 0.345 0.000 1.000 226 T CA -0.539 61.705 62.100 0.240 0.000 0.978 226 T CB 1.054 69.998 68.868 0.127 0.000 0.997 226 T HN 0.447 nan 8.240 nan 0.000 0.443 227 Y N 2.439 122.799 120.300 0.100 0.000 2.420 227 Y HA 0.751 5.299 4.550 -0.004 0.000 0.334 227 Y C -0.185 175.511 175.900 -0.339 0.000 1.094 227 Y CA -1.622 56.375 58.100 -0.173 0.000 1.126 227 Y CB 1.820 40.146 38.460 -0.223 0.000 1.217 227 Y HN 0.936 nan 8.280 nan 0.000 0.462 228 R N 3.657 123.426 120.500 -1.218 0.000 2.468 228 R HA 0.423 4.761 4.340 -0.004 0.000 0.302 228 R C -1.023 174.356 176.300 -1.534 0.000 1.041 228 R CA -0.375 55.085 56.100 -1.066 0.000 0.899 228 R CB 0.643 30.622 30.300 -0.534 0.000 1.167 228 R HN 0.797 nan 8.270 nan 0.000 0.483 229 S N 2.013 116.726 115.700 -1.645 0.000 2.573 229 S HA 0.012 4.480 4.470 -0.004 0.000 0.277 229 S C 0.419 174.639 174.600 -0.634 0.000 1.346 229 S CA -0.577 56.887 58.200 -1.227 0.000 1.034 229 S CB 0.869 63.357 63.200 -1.188 0.000 0.879 229 S HN 0.774 nan 8.310 nan 0.000 0.528 230 E N 0.060 120.032 120.200 -0.380 0.000 2.470 230 E HA 0.267 4.614 4.350 -0.004 0.000 0.258 230 E C -1.153 175.303 176.600 -0.241 0.000 1.295 230 E CA -0.278 55.963 56.400 -0.265 0.000 1.032 230 E CB 0.354 29.972 29.700 -0.137 0.000 0.980 230 E HN 0.493 nan 8.360 nan 0.000 0.500 231 V N 2.220 121.998 119.914 -0.227 0.000 2.610 231 V HA 0.184 4.301 4.120 -0.004 0.000 0.288 231 V C -1.144 174.840 176.094 -0.184 0.000 1.055 231 V CA -0.656 61.523 62.300 -0.203 0.000 0.902 231 V CB 1.744 33.401 31.823 -0.277 0.000 1.030 231 V HN 0.576 nan 8.190 nan 0.000 0.448 232 K N 5.592 125.924 120.400 -0.113 0.000 2.248 232 K HA 0.620 4.938 4.320 -0.004 0.000 0.281 232 K C -0.721 175.786 176.600 -0.156 0.000 1.054 232 K CA -0.366 55.858 56.287 -0.103 0.000 0.903 232 K CB 1.746 34.224 32.500 -0.036 0.000 1.077 232 K HN 0.530 nan 8.250 nan 0.000 0.474 233 I N 3.437 123.865 120.570 -0.236 0.000 2.330 233 I HA 0.069 4.237 4.170 -0.004 0.000 0.286 233 I C -0.430 175.480 176.117 -0.344 0.000 1.025 233 I CA -0.599 60.453 61.300 -0.413 0.000 1.197 233 I CB 1.027 38.591 38.000 -0.725 0.000 1.358 233 I HN 0.405 nan 8.210 nan 0.000 0.467 234 D N 7.473 127.756 120.400 -0.194 0.000 2.517 234 D HA 0.186 4.823 4.640 -0.004 0.000 0.220 234 D C -0.022 176.272 176.300 -0.010 0.000 1.158 234 D CA 0.078 54.058 54.000 -0.033 0.000 0.992 234 D CB 0.054 40.887 40.800 0.054 0.000 1.058 234 D HN 0.200 nan 8.370 nan 0.000 0.516 235 F N 1.431 121.376 119.950 -0.009 0.000 2.563 235 F HA 0.007 4.532 4.527 -0.004 0.000 0.363 235 F C 1.316 177.061 175.800 -0.091 0.000 1.123 235 F CA 0.018 57.983 58.000 -0.059 0.000 1.307 235 F CB 0.729 39.675 39.000 -0.089 0.000 1.115 235 F HN -0.102 nan 8.300 nan 0.000 0.592 236 K N 2.795 123.246 120.400 0.084 0.000 2.616 236 K HA 0.617 4.934 4.320 -0.004 0.000 0.241 236 K C -0.655 175.849 176.600 -0.160 0.000 0.961 236 K CA -0.270 55.889 56.287 -0.214 0.000 0.942 236 K CB 1.126 33.526 32.500 -0.167 0.000 1.153 236 K HN 0.692 nan 8.250 nan 0.000 0.452 237 G N 2.053 110.724 108.800 -0.215 0.000 2.911 237 G HA2 0.282 4.239 3.960 -0.004 0.000 0.299 237 G HA3 0.282 4.239 3.960 -0.004 0.000 0.299 237 G C -1.370 173.460 174.900 -0.116 0.000 1.283 237 G CA -1.084 43.927 45.100 -0.148 0.000 0.805 237 G HN 0.529 nan 8.290 nan 0.000 0.548 238 N N -0.597 118.049 118.700 -0.090 0.000 2.518 238 N HA 0.531 5.269 4.740 -0.004 0.000 0.283 238 N C -1.464 174.025 175.510 -0.035 0.000 1.119 238 N CA -0.185 52.845 53.050 -0.033 0.000 0.983 238 N CB 1.639 40.131 38.487 0.009 0.000 1.139 238 N HN 0.528 nan 8.380 nan 0.000 0.465 239 Y N 0.876 121.140 120.300 -0.060 0.000 2.396 239 Y HA 0.556 5.103 4.550 -0.004 0.000 0.332 239 Y C -1.069 174.836 175.900 0.008 0.000 1.034 239 Y CA -0.685 57.374 58.100 -0.067 0.000 1.057 239 Y CB 1.025 39.446 38.460 -0.066 0.000 1.220 239 Y HN 0.700 nan 8.280 nan 0.000 0.440 240 S N 3.223 118.312 115.700 -1.017 0.000 2.638 240 S HA 0.853 5.320 4.470 -0.004 0.000 0.274 240 S C -1.277 172.908 174.600 -0.691 0.000 1.157 240 S CA -0.746 57.045 58.200 -0.682 0.000 0.826 240 S CB 1.788 64.828 63.200 -0.267 0.000 1.139 240 S HN 0.915 nan 8.310 nan 0.000 0.474 241 S N -0.233 115.264 115.700 -0.337 0.000 2.649 241 S HA 0.412 4.880 4.470 -0.004 0.000 0.274 241 S C -1.008 173.532 174.600 -0.101 0.000 1.176 241 S CA -0.572 57.519 58.200 -0.181 0.000 0.988 241 S CB 1.238 64.405 63.200 -0.055 0.000 1.071 241 S HN 0.649 nan 8.310 nan 0.000 0.478 242 D N 2.788 123.133 120.400 -0.093 0.000 2.363 242 D HA 0.147 4.785 4.640 -0.004 0.000 0.220 242 D C 0.712 176.996 176.300 -0.026 0.000 0.994 242 D CA 0.418 54.386 54.000 -0.053 0.000 0.890 242 D CB -0.001 40.773 40.800 -0.044 0.000 0.906 242 D HN 0.485 nan 8.370 nan 0.000 0.530 243 L N 1.113 122.308 121.223 -0.047 0.000 2.483 243 L HA -0.001 4.336 4.340 -0.004 0.000 0.276 243 L C 0.961 177.880 176.870 0.082 0.000 1.213 243 L CA -0.166 54.639 54.840 -0.059 0.000 0.843 243 L CB 0.344 42.293 42.059 -0.184 0.000 1.107 243 L HN 0.022 nan 8.230 nan 0.000 0.487 244 N N 2.382 121.217 118.700 0.225 0.000 2.492 244 N HA -0.015 4.723 4.740 -0.004 0.000 0.262 244 N C 1.017 176.692 175.510 0.275 0.000 1.202 244 N CA 0.200 53.403 53.050 0.255 0.000 0.926 244 N CB 0.871 39.540 38.487 0.303 0.000 1.078 244 N HN 0.480 nan 8.380 nan 0.000 0.454 245 R N 2.594 123.187 120.500 0.156 0.000 2.139 245 R HA -0.180 4.157 4.340 -0.004 0.000 0.243 245 R C 1.567 177.934 176.300 0.111 0.000 1.145 245 R CA 1.638 57.810 56.100 0.120 0.000 0.976 245 R CB -0.407 29.934 30.300 0.069 0.000 0.866 245 R HN 0.643 nan 8.270 nan 0.000 0.449 246 A N 0.321 123.198 122.820 0.095 0.000 2.186 246 A HA -0.131 4.187 4.320 -0.004 0.000 0.219 246 A C 1.480 179.072 177.584 0.012 0.000 1.159 246 A CA 0.884 52.933 52.037 0.020 0.000 0.680 246 A CB -0.605 18.393 19.000 -0.004 0.000 0.787 246 A HN 0.242 nan 8.150 nan 0.000 0.467 247 F N 0.692 120.689 119.950 0.078 0.000 2.816 247 F HA 0.062 4.587 4.527 -0.004 0.000 0.302 247 F C 1.009 176.850 175.800 0.068 0.000 1.178 247 F CA 0.211 58.288 58.000 0.129 0.000 1.421 247 F CB -0.302 38.761 39.000 0.105 0.000 1.114 247 F HN 0.278 nan 8.300 nan 0.000 0.573 248 N N 0.050 118.784 118.700 0.056 0.000 2.476 248 N HA 0.087 4.825 4.740 -0.004 0.000 0.275 248 N C -0.148 175.150 175.510 -0.353 0.000 1.190 248 N CA -0.604 52.406 53.050 -0.066 0.000 0.977 248 N CB 0.383 38.851 38.487 -0.033 0.000 1.200 248 N HN 0.001 nan 8.380 nan 0.000 0.515 249 N N 0.386 118.966 118.700 -0.201 0.000 2.708 249 N HA -0.215 4.523 4.740 -0.004 0.000 0.249 249 N C -1.134 174.243 175.510 -0.222 0.000 1.097 249 N CA 0.965 53.892 53.050 -0.206 0.000 0.710 249 N CB -1.112 37.251 38.487 -0.207 0.000 1.032 249 N HN 0.520 nan 8.380 nan 0.000 0.551 250 Y N -0.198 120.120 120.300 0.031 0.000 2.781 250 Y HA 0.404 4.952 4.550 -0.004 0.000 0.326 250 Y C 1.785 177.701 175.900 0.026 0.000 1.019 250 Y CA -0.184 57.929 58.100 0.022 0.000 1.372 250 Y CB 0.328 38.800 38.460 0.020 0.000 1.260 250 Y HN 0.264 nan 8.280 nan 0.000 0.546 251 G N -0.013 108.865 108.800 0.131 0.000 2.494 251 G HA2 -0.400 3.558 3.960 -0.004 0.000 0.252 251 G HA3 -0.400 3.558 3.960 -0.004 0.000 0.252 251 G C 0.402 175.351 174.900 0.082 0.000 1.025 251 G CA 0.320 45.471 45.100 0.084 0.000 0.638 251 G HN 0.308 nan 8.290 nan 0.000 0.544 252 L N 1.987 123.286 121.223 0.127 0.000 2.906 252 L HA 0.079 4.417 4.340 -0.004 0.000 0.292 252 L C -0.408 176.506 176.870 0.074 0.000 1.130 252 L CA 0.770 55.681 54.840 0.120 0.000 0.940 252 L CB 0.370 42.542 42.059 0.190 0.000 1.336 252 L HN 0.078 nan 8.230 nan 0.000 0.469 253 P HA -0.085 nan 4.420 nan 0.000 0.234 253 P C 0.491 177.796 177.300 0.009 0.000 1.162 253 P CA 0.428 63.536 63.100 0.013 0.000 0.759 253 P CB 0.093 31.797 31.700 0.006 0.000 0.813 254 I N 0.206 120.803 120.570 0.044 0.000 2.938 254 I HA 0.087 4.254 4.170 -0.004 0.000 0.285 254 I C -1.738 174.412 176.117 0.055 0.000 1.182 254 I CA -2.322 59.010 61.300 0.054 0.000 1.388 254 I CB -0.209 37.839 38.000 0.080 0.000 1.390 254 I HN -0.127 nan 8.210 nan 0.000 0.600 255 P HA 0.160 nan 4.420 nan 0.000 0.275 255 P C -1.014 176.380 177.300 0.157 0.000 1.270 255 P CA -0.346 62.845 63.100 0.152 0.000 0.791 255 P CB 0.239 32.126 31.700 0.312 0.000 1.089 256 T N 0.540 115.211 114.554 0.194 0.000 2.884 256 T HA 0.445 4.793 4.350 -0.004 0.000 0.298 256 T C 0.110 174.944 174.700 0.223 0.000 0.998 256 T CA -0.135 62.072 62.100 0.179 0.000 1.124 256 T CB 0.269 69.228 68.868 0.152 0.000 0.931 256 T HN 0.410 nan 8.240 nan 0.000 0.531 257 A N 2.246 125.159 122.820 0.154 0.000 2.327 257 A HA 0.571 4.888 4.320 -0.004 0.000 0.283 257 A C 1.274 178.924 177.584 0.110 0.000 1.127 257 A CA -0.353 51.758 52.037 0.123 0.000 0.810 257 A CB 0.375 19.461 19.000 0.142 0.000 1.066 257 A HN 0.954 nan 8.150 nan 0.000 0.492 258 T N -2.025 112.569 114.554 0.067 0.000 2.969 258 T HA 0.438 4.786 4.350 -0.004 0.000 0.258 258 T C 1.142 175.859 174.700 0.029 0.000 0.962 258 T CA 1.082 63.212 62.100 0.050 0.000 0.903 258 T CB 0.019 68.900 68.868 0.023 0.000 1.177 258 T HN 2.448 nan 8.240 nan 0.000 0.511 259 G N 0.781 109.594 108.800 0.022 0.000 2.171 259 G HA2 0.254 4.211 3.960 -0.004 0.000 0.238 259 G HA3 0.254 4.211 3.960 -0.004 0.000 0.238 259 G C 1.193 176.090 174.900 -0.005 0.000 1.039 259 G CA 0.528 45.641 45.100 0.022 0.000 0.759 259 G HN 1.773 nan 8.290 nan 0.000 0.501 260 G N -1.510 107.269 108.800 -0.035 0.000 2.241 260 G HA2 0.180 4.138 3.960 -0.004 0.000 0.244 260 G HA3 0.180 4.138 3.960 -0.004 0.000 0.244 260 G C 0.952 175.817 174.900 -0.060 0.000 0.998 260 G CA 1.158 46.224 45.100 -0.057 0.000 0.621 260 G HN 2.325 nan 8.290 nan 0.000 0.519 261 A N 1.120 123.918 122.820 -0.036 0.000 2.444 261 A HA 0.592 4.909 4.320 -0.004 0.000 0.273 261 A C 0.726 178.289 177.584 -0.034 0.000 1.136 261 A CA 1.155 53.178 52.037 -0.024 0.000 0.799 261 A CB 0.134 19.135 19.000 0.002 0.000 1.081 261 A HN 0.714 nan 8.150 nan 0.000 0.509 262 T N 3.749 118.283 114.554 -0.034 0.000 2.752 262 T HA 0.348 4.696 4.350 -0.004 0.000 0.295 262 T C 0.287 174.995 174.700 0.014 0.000 0.923 262 T CA 0.204 62.288 62.100 -0.026 0.000 1.112 262 T CB 0.059 68.918 68.868 -0.016 0.000 0.884 262 T HN 0.807 nan 8.240 nan 0.000 0.525 263 Q N 2.431 122.258 119.800 0.046 0.000 2.348 263 Q HA 0.534 4.872 4.340 -0.004 0.000 0.271 263 Q C -0.834 175.232 176.000 0.109 0.000 1.067 263 Q CA -0.892 54.964 55.803 0.088 0.000 0.839 263 Q CB 1.452 30.265 28.738 0.124 0.000 1.354 263 Q HN 0.397 nan 8.270 nan 0.000 0.447 264 S N 0.373 116.127 115.700 0.090 0.000 2.549 264 S HA 0.492 4.960 4.470 -0.004 0.000 0.286 264 S C -0.177 174.482 174.600 0.099 0.000 1.314 264 S CA 0.293 58.526 58.200 0.055 0.000 1.062 264 S CB 0.512 63.746 63.200 0.057 0.000 0.865 264 S HN 0.660 nan 8.310 nan 0.000 0.498 265 G N 2.147 110.951 108.800 0.006 0.000 2.719 265 G HA2 0.581 4.539 3.960 -0.004 0.000 0.298 265 G HA3 0.581 4.539 3.960 -0.004 0.000 0.298 265 G C -1.785 173.083 174.900 -0.053 0.000 1.433 265 G CA -0.536 44.600 45.100 0.059 0.000 1.034 265 G HN 0.539 nan 8.290 nan 0.000 0.517 266 Y N 0.761 121.072 120.300 0.020 0.000 2.361 266 Y HA 0.761 5.308 4.550 -0.004 0.000 0.332 266 Y C 0.264 176.187 175.900 0.039 0.000 1.101 266 Y CA -0.894 57.231 58.100 0.043 0.000 1.137 266 Y CB 2.307 40.790 38.460 0.039 0.000 1.207 266 Y HN 0.555 nan 8.280 nan 0.000 0.463 267 L N 1.139 122.489 121.223 0.210 0.000 2.518 267 L HA 0.679 5.016 4.340 -0.004 0.000 0.257 267 L C -1.202 175.797 176.870 0.215 0.000 0.980 267 L CA -0.351 54.591 54.840 0.170 0.000 0.837 267 L CB 2.527 44.649 42.059 0.105 0.000 1.410 267 L HN 0.590 nan 8.230 nan 0.000 0.410 268 T N 4.298 118.939 114.554 0.145 0.000 2.912 268 T HA 0.389 4.737 4.350 -0.004 0.000 0.326 268 T C -0.729 174.021 174.700 0.083 0.000 1.080 268 T CA -0.189 61.969 62.100 0.097 0.000 1.000 268 T CB 0.815 69.714 68.868 0.051 0.000 1.008 268 T HN 0.404 nan 8.240 nan 0.000 0.473 269 L N 4.520 125.808 121.223 0.108 0.000 2.290 269 L HA 0.479 4.816 4.340 -0.004 0.000 0.284 269 L C -0.426 176.467 176.870 0.037 0.000 1.078 269 L CA -0.028 54.891 54.840 0.132 0.000 0.815 269 L CB 0.305 42.486 42.059 0.204 0.000 1.162 269 L HN 0.494 nan 8.230 nan 0.000 0.435 270 N N 5.964 124.737 118.700 0.121 0.000 2.424 270 N HA 0.470 5.208 4.740 -0.004 0.000 0.271 270 N C -1.368 174.135 175.510 -0.012 0.000 0.985 270 N CA -0.612 52.453 53.050 0.025 0.000 0.921 270 N CB 1.309 39.822 38.487 0.043 0.000 1.149 270 N HN 0.503 nan 8.380 nan 0.000 0.492 271 L N 3.015 124.062 121.223 -0.293 0.000 2.264 271 L HA 0.472 4.809 4.340 -0.004 0.000 0.287 271 L C -2.229 174.277 176.870 -0.607 0.000 1.039 271 L CA -1.993 52.438 54.840 -0.681 0.000 0.829 271 L CB 0.399 41.680 42.059 -1.297 0.000 1.211 271 L HN 0.224 nan 8.230 nan 0.000 0.427 272 P HA -0.177 nan 4.420 nan 0.000 0.271 272 P C -0.417 176.669 177.300 -0.358 0.000 1.179 272 P CA 0.561 63.354 63.100 -0.511 0.000 0.766 272 P CB 0.422 31.522 31.700 -1.000 0.000 0.789 273 E N 2.414 122.447 120.200 -0.278 0.000 2.319 273 E HA 0.505 4.853 4.350 -0.004 0.000 0.268 273 E C -0.498 175.970 176.600 -0.220 0.000 1.050 273 E CA -0.808 55.398 56.400 -0.323 0.000 0.878 273 E CB 1.108 30.628 29.700 -0.300 0.000 1.066 273 E HN 0.330 nan 8.360 nan 0.000 0.406 274 M N 2.815 122.249 119.600 -0.277 0.000 2.267 274 M HA 0.322 4.800 4.480 -0.004 0.000 0.289 274 M C -2.184 174.148 176.300 0.052 0.000 1.043 274 M CA -0.626 54.643 55.300 -0.052 0.000 0.928 274 M CB 1.638 34.202 32.600 -0.060 0.000 1.613 274 M HN 0.639 nan 8.290 nan 0.000 0.450 275 W N 3.966 125.379 121.300 0.188 0.000 2.471 275 W HA 0.477 5.134 4.660 -0.004 0.000 0.318 275 W C -0.809 175.803 176.519 0.154 0.000 1.034 275 W CA -0.371 57.092 57.345 0.195 0.000 1.224 275 W CB 1.584 31.153 29.460 0.182 0.000 1.335 275 W HN 0.643 nan 8.180 nan 0.000 0.452 276 E N 2.873 123.289 120.200 0.360 0.000 2.224 276 E HA 0.465 4.813 4.350 -0.004 0.000 0.265 276 E C -1.598 175.109 176.600 0.178 0.000 0.878 276 E CA -0.362 56.173 56.400 0.226 0.000 0.759 276 E CB 2.396 32.189 29.700 0.155 0.000 1.164 276 E HN 0.103 nan 8.360 nan 0.000 0.414 277 V N 3.046 123.046 119.914 0.144 0.000 2.547 277 V HA 0.611 4.729 4.120 -0.004 0.000 0.299 277 V C -0.570 175.585 176.094 0.102 0.000 1.040 277 V CA -0.286 62.083 62.300 0.114 0.000 0.913 277 V CB 1.692 33.571 31.823 0.094 0.000 0.992 277 V HN 0.831 nan 8.190 nan 0.000 0.449 278 S N 2.131 117.877 115.700 0.078 0.000 2.565 278 S HA 0.802 5.270 4.470 -0.004 0.000 0.274 278 S C -0.550 173.984 174.600 -0.110 0.000 1.144 278 S CA -0.403 57.785 58.200 -0.019 0.000 0.849 278 S CB 1.549 64.736 63.200 -0.021 0.000 1.103 278 S HN 1.183 nan 8.310 nan 0.000 0.455 279 G N -0.156 108.354 108.800 -0.484 0.000 2.574 279 G HA2 0.671 4.629 3.960 -0.004 0.000 0.299 279 G HA3 0.671 4.629 3.960 -0.004 0.000 0.299 279 G C -2.221 172.203 174.900 -0.793 0.000 1.298 279 G CA -0.835 43.745 45.100 -0.867 0.000 0.952 279 G HN 0.838 nan 8.290 nan 0.000 0.477 280 Y N 1.298 121.168 120.300 -0.717 0.000 2.391 280 Y HA 0.565 5.113 4.550 -0.004 0.000 0.341 280 Y C -0.742 175.020 175.900 -0.229 0.000 0.965 280 Y CA -1.070 56.830 58.100 -0.333 0.000 1.067 280 Y CB 1.779 40.103 38.460 -0.227 0.000 1.199 280 Y HN 0.432 nan 8.280 nan 0.000 0.450 281 N N 5.134 123.556 118.700 -0.463 0.000 2.258 281 N HA 0.338 5.076 4.740 -0.004 0.000 0.299 281 N C -0.948 174.403 175.510 -0.264 0.000 1.047 281 N CA -0.773 52.160 53.050 -0.196 0.000 0.814 281 N CB 2.093 40.581 38.487 0.002 0.000 1.413 281 N HN 0.579 nan 8.380 nan 0.000 0.478 282 R N 2.487 122.990 120.500 0.004 0.000 3.135 282 R HA 0.193 4.530 4.340 -0.004 0.000 0.343 282 R C 0.841 177.213 176.300 0.121 0.000 1.227 282 R CA -0.291 55.881 56.100 0.120 0.000 1.227 282 R CB -0.514 29.916 30.300 0.216 0.000 1.436 282 R HN 0.397 nan 8.270 nan 0.000 0.595 283 V N 0.005 119.979 119.914 0.100 0.000 2.252 283 V HA -0.268 3.850 4.120 -0.004 0.000 0.255 283 V C 1.181 177.347 176.094 0.119 0.000 1.071 283 V CA 2.280 64.637 62.300 0.095 0.000 1.050 283 V CB -0.281 31.589 31.823 0.078 0.000 0.654 283 V HN 0.502 nan 8.190 nan 0.000 0.448 284 D N -1.845 118.672 120.400 0.194 0.000 2.457 284 D HA 0.216 4.854 4.640 -0.004 0.000 0.240 284 D C -2.160 174.292 176.300 0.253 0.000 1.041 284 D CA -1.971 52.157 54.000 0.212 0.000 0.861 284 D CB 2.490 43.441 40.800 0.253 0.000 1.394 284 D HN -0.120 nan 8.370 nan 0.000 0.473 285 P HA -0.187 nan 4.420 nan 0.000 0.220 285 P C 0.703 178.112 177.300 0.182 0.000 1.155 285 P CA 1.816 65.002 63.100 0.143 0.000 0.880 285 P CB 0.236 32.000 31.700 0.107 0.000 0.790 286 Q N -4.118 115.854 119.800 0.287 0.000 2.282 286 Q HA 0.047 4.385 4.340 -0.004 0.000 0.206 286 Q C -0.268 175.840 176.000 0.180 0.000 0.878 286 Q CA -0.021 55.940 55.803 0.263 0.000 0.944 286 Q CB 0.252 29.147 28.738 0.262 0.000 1.100 286 Q HN 0.301 nan 8.270 nan 0.000 0.509 287 W N 0.198 121.698 121.300 0.333 0.000 2.702 287 W HA 0.671 5.328 4.660 -0.004 0.000 0.331 287 W C -0.652 175.987 176.519 0.200 0.000 1.049 287 W CA -0.591 56.907 57.345 0.254 0.000 1.230 287 W CB 1.573 31.124 29.460 0.150 0.000 1.408 287 W HN -0.198 nan 8.180 nan 0.000 0.492 288 A N 3.741 126.749 122.820 0.313 0.000 2.515 288 A HA 0.820 5.138 4.320 -0.004 0.000 0.298 288 A C -1.899 175.715 177.584 0.050 0.000 1.059 288 A CA -0.811 51.289 52.037 0.106 0.000 0.698 288 A CB 1.553 20.608 19.000 0.093 0.000 1.289 288 A HN 0.755 nan 8.150 nan 0.000 0.404 289 I N 3.394 123.908 120.570 -0.093 0.000 2.439 289 I HA 0.486 4.654 4.170 -0.004 0.000 0.285 289 I C -1.120 174.971 176.117 -0.044 0.000 1.021 289 I CA -0.544 60.723 61.300 -0.056 0.000 1.091 289 I CB 0.876 38.886 38.000 0.016 0.000 1.242 289 I HN 0.860 nan 8.210 nan 0.000 0.439 290 H N 6.476 125.539 119.070 -0.011 0.000 2.505 290 H HA 0.434 4.987 4.556 -0.004 0.000 0.338 290 H C -1.934 173.488 175.328 0.158 0.000 1.057 290 H CA -0.721 55.320 56.048 -0.012 0.000 1.202 290 H CB 0.874 30.645 29.762 0.014 0.000 1.466 290 H HN 0.594 nan 8.280 nan 0.000 0.499 291 Y N 0.991 121.334 120.300 0.072 0.000 2.545 291 Y HA 0.671 5.219 4.550 -0.004 0.000 0.348 291 Y C -0.724 175.244 175.900 0.112 0.000 1.002 291 Y CA -1.126 57.014 58.100 0.068 0.000 1.039 291 Y CB 2.035 40.521 38.460 0.043 0.000 1.271 291 Y HN 0.804 nan 8.280 nan 0.000 0.467 292 S N 2.260 118.076 115.700 0.193 0.000 2.565 292 S HA 0.702 5.169 4.470 -0.004 0.000 0.269 292 S C -2.195 172.499 174.600 0.155 0.000 1.153 292 S CA -0.809 57.472 58.200 0.135 0.000 0.835 292 S CB 2.063 65.327 63.200 0.107 0.000 1.122 292 S HN 1.053 nan 8.310 nan 0.000 0.462 293 L N 1.382 122.691 121.223 0.144 0.000 2.376 293 L HA 0.905 5.242 4.340 -0.004 0.000 0.275 293 L C -0.605 176.366 176.870 0.168 0.000 0.987 293 L CA -0.524 54.404 54.840 0.146 0.000 0.828 293 L CB 1.196 43.334 42.059 0.131 0.000 1.249 293 L HN 1.174 nan 8.230 nan 0.000 0.409 294 A N 4.643 127.568 122.820 0.176 0.000 2.318 294 A HA 0.612 4.929 4.320 -0.004 0.000 0.324 294 A C -1.830 175.917 177.584 0.272 0.000 1.170 294 A CA -0.411 51.742 52.037 0.195 0.000 0.810 294 A CB 0.586 19.650 19.000 0.106 0.000 1.198 294 A HN 0.742 nan 8.150 nan 0.000 0.484 295 Y N 1.747 122.165 120.300 0.197 0.000 2.328 295 Y HA 0.554 5.102 4.550 -0.004 0.000 0.336 295 Y C -0.148 175.882 175.900 0.216 0.000 0.960 295 Y CA 0.015 58.254 58.100 0.231 0.000 1.134 295 Y CB 1.883 40.498 38.460 0.257 0.000 1.166 295 Y HN 0.586 nan 8.280 nan 0.000 0.464 296 T N 4.256 118.838 114.554 0.045 0.000 2.792 296 T HA 0.222 4.570 4.350 -0.004 0.000 0.280 296 T C -0.577 174.149 174.700 0.044 0.000 0.990 296 T CA -0.779 61.364 62.100 0.071 0.000 0.960 296 T CB 1.011 69.897 68.868 0.030 0.000 0.939 296 T HN 0.587 nan 8.240 nan 0.000 0.439 297 S N 2.964 118.730 115.700 0.110 0.000 3.530 297 S HA 0.081 4.549 4.470 -0.004 0.000 0.279 297 S C 0.378 175.013 174.600 0.059 0.000 1.280 297 S CA -0.634 57.663 58.200 0.163 0.000 0.946 297 S CB -0.249 63.082 63.200 0.218 0.000 1.501 297 S HN 0.743 nan 8.310 nan 0.000 0.498 298 W N 1.600 122.947 121.300 0.079 0.000 2.937 298 W HA 0.002 4.660 4.660 -0.004 0.000 0.245 298 W C 2.109 178.748 176.519 0.201 0.000 1.306 298 W CA 0.022 57.455 57.345 0.147 0.000 1.470 298 W CB -0.397 29.172 29.460 0.182 0.000 1.132 298 W HN 0.496 nan 8.180 nan 0.000 0.675 299 S N 0.209 116.113 115.700 0.340 0.000 2.380 299 S HA -0.321 4.147 4.470 -0.004 0.000 0.229 299 S C 1.541 176.264 174.600 0.205 0.000 1.043 299 S CA 1.564 59.917 58.200 0.255 0.000 1.038 299 S CB -0.596 62.726 63.200 0.204 0.000 0.872 299 S HN 0.455 nan 8.310 nan 0.000 0.456 300 Q N -0.617 119.282 119.800 0.166 0.000 2.522 300 Q HA -0.052 4.286 4.340 -0.004 0.000 0.216 300 Q C 0.213 176.295 176.000 0.136 0.000 0.986 300 Q CA 0.671 56.534 55.803 0.100 0.000 0.901 300 Q CB -0.192 28.559 28.738 0.021 0.000 0.954 300 Q HN 0.551 nan 8.270 nan 0.000 0.502 301 F N 0.853 120.831 119.950 0.047 0.000 2.434 301 F HA 0.203 4.727 4.527 -0.004 0.000 0.316 301 F C 0.777 176.530 175.800 -0.079 0.000 1.222 301 F CA -0.446 57.563 58.000 0.015 0.000 1.207 301 F CB 0.441 39.537 39.000 0.159 0.000 1.466 301 F HN -0.177 nan 8.300 nan 0.000 0.545 302 Q N 1.465 121.133 119.800 -0.220 0.000 2.311 302 Q HA -0.012 4.326 4.340 -0.004 0.000 0.203 302 Q C 0.001 175.788 176.000 -0.356 0.000 0.954 302 Q CA 0.840 56.521 55.803 -0.203 0.000 0.885 302 Q CB 0.290 29.015 28.738 -0.021 0.000 0.963 302 Q HN 0.820 nan 8.270 nan 0.000 0.471 303 Q N -1.848 117.632 119.800 -0.532 0.000 2.874 303 Q HA 0.493 4.831 4.340 -0.004 0.000 0.303 303 Q C -1.593 174.165 176.000 -0.404 0.000 0.876 303 Q CA -0.577 54.980 55.803 -0.411 0.000 0.765 303 Q CB 0.590 29.261 28.738 -0.113 0.000 1.478 303 Q HN -0.018 nan 8.270 nan 0.000 0.434 304 L N 0.918 122.015 121.223 -0.209 0.000 2.333 304 L HA 0.730 5.068 4.340 -0.004 0.000 0.280 304 L C -1.031 175.845 176.870 0.009 0.000 1.004 304 L CA -0.586 54.223 54.840 -0.051 0.000 0.820 304 L CB 2.009 44.120 42.059 0.087 0.000 1.247 304 L HN 0.698 nan 8.230 nan 0.000 0.416 305 K N 3.218 123.645 120.400 0.045 0.000 2.690 305 K HA 0.630 4.948 4.320 -0.004 0.000 0.264 305 K C -1.564 175.072 176.600 0.061 0.000 1.040 305 K CA -0.380 55.929 56.287 0.037 0.000 0.946 305 K CB 1.739 34.230 32.500 -0.016 0.000 1.268 305 K HN 0.636 nan 8.250 nan 0.000 0.473 306 A N 2.650 125.517 122.820 0.078 0.000 2.276 306 A HA 0.608 4.926 4.320 -0.004 0.000 0.316 306 A C -0.138 177.425 177.584 -0.035 0.000 1.229 306 A CA -0.403 51.649 52.037 0.024 0.000 0.851 306 A CB 0.803 19.785 19.000 -0.030 0.000 1.165 306 A HN 0.710 nan 8.150 nan 0.000 0.513 307 T N -0.283 114.283 114.554 0.020 0.000 2.942 307 T HA 0.749 5.096 4.350 -0.004 0.000 0.289 307 T C 0.385 175.130 174.700 0.075 0.000 1.044 307 T CA -0.054 62.050 62.100 0.008 0.000 1.023 307 T CB 1.258 70.132 68.868 0.010 0.000 1.123 307 T HN 1.057 nan 8.240 nan 0.000 0.512 308 S N 0.151 115.881 115.700 0.051 0.000 2.686 308 S HA 0.323 4.791 4.470 -0.004 0.000 0.270 308 S C 1.778 176.454 174.600 0.127 0.000 1.194 308 S CA -0.060 58.211 58.200 0.119 0.000 0.990 308 S CB 0.223 63.467 63.200 0.073 0.000 1.029 308 S HN 1.037 nan 8.310 nan 0.000 0.560 309 T N -0.787 113.871 114.554 0.174 0.000 2.759 309 T HA -0.186 4.162 4.350 -0.004 0.000 0.269 309 T C 2.027 176.709 174.700 -0.030 0.000 1.042 309 T CA 1.723 63.880 62.100 0.095 0.000 1.140 309 T CB -1.304 67.657 68.868 0.155 0.000 0.864 309 T HN 0.837 nan 8.240 nan 0.000 0.455 310 S N 1.191 116.893 115.700 0.003 0.000 2.406 310 S HA 0.312 4.779 4.470 -0.004 0.000 0.228 310 S C 2.003 176.579 174.600 -0.040 0.000 1.020 310 S CA 0.895 59.085 58.200 -0.017 0.000 0.965 310 S CB -0.738 62.462 63.200 0.001 0.000 0.798 310 S HN 1.420 nan 8.310 nan 0.000 0.488 311 G N 0.563 109.340 108.800 -0.039 0.000 2.183 311 G HA2 -0.087 3.870 3.960 -0.004 0.000 0.168 311 G HA3 -0.087 3.870 3.960 -0.004 0.000 0.168 311 G C -0.777 174.104 174.900 -0.032 0.000 1.008 311 G CA -0.129 44.940 45.100 -0.051 0.000 0.677 311 G HN 0.533 nan 8.290 nan 0.000 0.498 312 D N 1.549 121.937 120.400 -0.020 0.000 2.304 312 D HA 0.494 5.131 4.640 -0.004 0.000 0.247 312 D C 0.669 176.947 176.300 -0.037 0.000 1.089 312 D CA 0.336 54.322 54.000 -0.023 0.000 0.910 312 D CB 0.969 41.761 40.800 -0.014 0.000 1.199 312 D HN 0.031 nan 8.370 nan 0.000 0.426 313 T N 2.328 116.854 114.554 -0.045 0.000 2.834 313 T HA 0.091 4.439 4.350 -0.004 0.000 0.298 313 T C 1.049 175.691 174.700 -0.097 0.000 0.966 313 T CA -0.269 61.791 62.100 -0.066 0.000 1.141 313 T CB 0.588 69.418 68.868 -0.063 0.000 0.905 313 T HN 0.133 nan 8.240 nan 0.000 0.535 314 L N 2.442 123.562 121.223 -0.171 0.000 2.445 314 L HA 0.517 4.854 4.340 -0.004 0.000 0.207 314 L C 0.075 176.808 176.870 -0.228 0.000 1.053 314 L CA 0.816 55.464 54.840 -0.321 0.000 0.841 314 L CB -0.157 41.433 42.059 -0.783 0.000 1.074 314 L HN 0.617 nan 8.230 nan 0.000 0.479 315 F N -0.366 119.382 119.950 -0.335 0.000 2.599 315 F HA 0.648 5.172 4.527 -0.004 0.000 0.311 315 F C -0.879 174.853 175.800 -0.114 0.000 1.076 315 F CA -0.660 57.232 58.000 -0.181 0.000 0.937 315 F CB 1.606 40.505 39.000 -0.169 0.000 1.282 315 F HN -0.024 nan 8.300 nan 0.000 0.460 316 Q N 4.801 124.126 119.800 -0.792 0.000 2.507 316 Q HA 0.291 4.629 4.340 -0.004 0.000 0.242 316 Q C -2.280 173.413 176.000 -0.512 0.000 0.911 316 Q CA -0.845 54.691 55.803 -0.444 0.000 1.019 316 Q CB 1.437 30.041 28.738 -0.224 0.000 1.523 316 Q HN 0.565 nan 8.270 nan 0.000 0.459 317 K N 2.102 122.313 120.400 -0.315 0.000 2.371 317 K HA 0.396 4.714 4.320 -0.004 0.000 0.251 317 K C -1.881 174.691 176.600 -0.046 0.000 0.934 317 K CA -0.709 55.471 56.287 -0.179 0.000 0.798 317 K CB 1.517 33.956 32.500 -0.101 0.000 1.204 317 K HN 0.811 nan 8.250 nan 0.000 0.427 318 H N 2.649 121.662 119.070 -0.095 0.000 2.519 318 H HA 0.281 4.835 4.556 -0.004 0.000 0.316 318 H C 0.293 175.607 175.328 -0.024 0.000 1.065 318 H CA -0.055 55.949 56.048 -0.074 0.000 1.264 318 H CB 1.052 30.789 29.762 -0.042 0.000 1.413 318 H HN 0.541 nan 8.280 nan 0.000 0.465 319 E N 3.164 123.071 120.200 -0.488 0.000 2.206 319 E HA 0.111 4.458 4.350 -0.004 0.000 0.195 319 E C 1.089 177.512 176.600 -0.293 0.000 0.935 319 E CA 0.718 56.930 56.400 -0.313 0.000 0.875 319 E CB 0.001 29.385 29.700 -0.528 0.000 0.841 319 E HN 0.963 nan 8.360 nan 0.000 0.477 320 G N 2.798 111.238 108.800 -0.599 0.000 2.395 320 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.300 320 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.300 320 G C 0.169 175.195 174.900 0.210 0.000 0.998 320 G CA 0.433 45.393 45.100 -0.234 0.000 1.046 320 G HN 0.166 nan 8.290 nan 0.000 0.513 321 F N -0.301 119.685 119.950 0.059 0.000 2.299 321 F HA 0.521 5.046 4.527 -0.004 0.000 0.293 321 F C 1.135 176.999 175.800 0.108 0.000 1.252 321 F CA -0.016 58.035 58.000 0.085 0.000 1.160 321 F CB 0.820 39.933 39.000 0.189 0.000 1.405 321 F HN 0.342 nan 8.300 nan 0.000 0.517 322 K N -0.872 119.711 120.400 0.304 0.000 2.533 322 K HA 0.321 4.639 4.320 -0.004 0.000 0.272 322 K C -2.048 174.664 176.600 0.188 0.000 0.985 322 K CA -1.041 55.373 56.287 0.210 0.000 0.876 322 K CB 0.671 33.241 32.500 0.117 0.000 1.452 322 K HN 0.110 nan 8.250 nan 0.000 0.439 323 D N 0.517 121.010 120.400 0.156 0.000 2.506 323 D HA 0.315 4.953 4.640 -0.004 0.000 0.234 323 D C -0.426 175.797 176.300 -0.129 0.000 1.143 323 D CA 0.522 54.547 54.000 0.041 0.000 0.871 323 D CB 0.740 41.533 40.800 -0.012 0.000 1.190 323 D HN 0.713 nan 8.370 nan 0.000 0.459 324 A N 1.610 124.321 122.820 -0.183 0.000 2.413 324 A HA 0.655 4.972 4.320 -0.004 0.000 0.307 324 A C -1.144 176.246 177.584 -0.323 0.000 1.087 324 A CA -0.851 51.005 52.037 -0.302 0.000 0.750 324 A CB 1.149 19.985 19.000 -0.273 0.000 1.296 324 A HN 0.506 nan 8.150 nan 0.000 0.423 325 Y N -0.163 120.002 120.300 -0.225 0.000 2.730 325 Y HA 0.913 5.460 4.550 -0.004 0.000 0.325 325 Y C -0.123 175.684 175.900 -0.154 0.000 1.132 325 Y CA -1.765 56.250 58.100 -0.141 0.000 1.206 325 Y CB 1.136 39.575 38.460 -0.036 0.000 1.390 325 Y HN 0.755 nan 8.280 nan 0.000 0.555 326 R N 1.784 122.469 120.500 0.309 0.000 2.560 326 R HA 0.440 4.777 4.340 -0.004 0.000 0.267 326 R C -2.382 174.023 176.300 0.175 0.000 1.150 326 R CA -0.494 55.681 56.100 0.126 0.000 0.997 326 R CB 1.551 31.823 30.300 -0.047 0.000 1.250 326 R HN 0.801 nan 8.270 nan 0.000 0.433 327 I N 2.626 123.311 120.570 0.191 0.000 2.493 327 I HA 0.669 4.836 4.170 -0.004 0.000 0.298 327 I C -0.176 176.041 176.117 0.166 0.000 0.998 327 I CA -0.815 60.594 61.300 0.182 0.000 1.137 327 I CB 1.548 39.686 38.000 0.231 0.000 1.310 327 I HN 0.743 nan 8.210 nan 0.000 0.445 328 A N 6.373 129.285 122.820 0.153 0.000 2.465 328 A HA 0.724 5.042 4.320 -0.004 0.000 0.292 328 A C -1.711 175.966 177.584 0.154 0.000 1.041 328 A CA -0.439 51.684 52.037 0.143 0.000 0.718 328 A CB 1.720 20.783 19.000 0.105 0.000 1.266 328 A HN 0.594 nan 8.150 nan 0.000 0.403 329 L N 2.076 123.373 121.223 0.123 0.000 2.410 329 L HA 0.973 5.311 4.340 -0.004 0.000 0.270 329 L C -0.090 176.775 176.870 -0.009 0.000 0.983 329 L CA 0.466 55.351 54.840 0.074 0.000 0.822 329 L CB 2.047 44.144 42.059 0.064 0.000 1.285 329 L HN 1.315 nan 8.230 nan 0.000 0.409 330 G N 1.249 109.934 108.800 -0.191 0.000 2.646 330 G HA2 0.595 4.552 3.960 -0.004 0.000 0.291 330 G HA3 0.595 4.552 3.960 -0.004 0.000 0.291 330 G C -1.427 173.089 174.900 -0.640 0.000 1.445 330 G CA 0.009 44.953 45.100 -0.259 0.000 0.814 330 G HN 0.795 nan 8.290 nan 0.000 0.495 331 T N -2.091 112.331 114.554 -0.221 0.000 2.907 331 T HA 0.768 5.116 4.350 -0.004 0.000 0.292 331 T C -0.673 174.136 174.700 0.181 0.000 1.043 331 T CA -0.557 61.524 62.100 -0.031 0.000 1.003 331 T CB 2.181 71.173 68.868 0.207 0.000 1.084 331 T HN 0.516 nan 8.240 nan 0.000 0.483 332 T N 3.219 117.864 114.554 0.151 0.000 2.786 332 T HA 0.423 4.771 4.350 -0.004 0.000 0.283 332 T C -1.714 172.685 174.700 -0.502 0.000 0.992 332 T CA -0.422 61.589 62.100 -0.149 0.000 0.954 332 T CB 0.491 69.190 68.868 -0.282 0.000 0.934 332 T HN 0.635 nan 8.240 nan 0.000 0.440 333 Y N 3.866 123.749 120.300 -0.695 0.000 2.369 333 Y HA 0.445 4.992 4.550 -0.004 0.000 0.337 333 Y C -1.327 174.228 175.900 -0.575 0.000 0.961 333 Y CA -2.167 55.342 58.100 -0.985 0.000 1.186 333 Y CB 0.242 38.061 38.460 -1.067 0.000 1.139 333 Y HN 0.616 nan 8.280 nan 0.000 0.494 334 Y N 7.956 127.962 120.300 -0.489 0.000 2.627 334 Y HA 0.085 4.632 4.550 -0.004 0.000 0.347 334 Y C 0.780 176.377 175.900 -0.504 0.000 1.099 334 Y CA -0.231 57.636 58.100 -0.389 0.000 1.408 334 Y CB -0.135 38.199 38.460 -0.210 0.000 1.247 334 Y HN 0.789 nan 8.280 nan 0.000 0.506 335 Y N 2.659 122.588 120.300 -0.617 0.000 2.079 335 Y HA -0.238 4.310 4.550 -0.004 0.000 0.267 335 Y C 0.971 176.796 175.900 -0.125 0.000 1.104 335 Y CA 1.890 59.716 58.100 -0.456 0.000 1.086 335 Y CB 0.034 38.350 38.460 -0.240 0.000 0.989 335 Y HN 0.625 nan 8.280 nan 0.000 0.477 336 D N -2.514 117.854 120.400 -0.052 0.000 2.831 336 D HA 0.129 4.767 4.640 -0.004 0.000 0.240 336 D C 0.475 176.762 176.300 -0.021 0.000 1.183 336 D CA 0.024 53.976 54.000 -0.080 0.000 1.079 336 D CB -0.310 40.491 40.800 0.001 0.000 1.262 336 D HN 0.138 nan 8.370 nan 0.000 0.634 337 D N -1.088 119.302 120.400 -0.016 0.000 2.234 337 D HA -0.012 4.626 4.640 -0.004 0.000 0.205 337 D C 0.922 177.166 176.300 -0.092 0.000 0.962 337 D CA 0.600 54.566 54.000 -0.056 0.000 0.855 337 D CB 0.207 40.977 40.800 -0.051 0.000 0.951 337 D HN 0.285 nan 8.370 nan 0.000 0.500 338 N N -0.191 118.484 118.700 -0.040 0.000 2.428 338 N HA -0.038 4.700 4.740 -0.004 0.000 0.181 338 N C 0.255 175.594 175.510 -0.285 0.000 1.028 338 N CA 0.361 53.303 53.050 -0.179 0.000 0.877 338 N CB 0.005 38.524 38.487 0.054 0.000 1.064 338 N HN 0.127 nan 8.380 nan 0.000 0.434 339 W N 2.125 123.459 121.300 0.057 0.000 2.361 339 W HA 0.381 5.039 4.660 -0.004 0.000 0.309 339 W C -0.346 175.932 176.519 -0.402 0.000 1.122 339 W CA -0.237 57.003 57.345 -0.175 0.000 1.208 339 W CB 1.080 30.401 29.460 -0.233 0.000 1.246 339 W HN -0.288 nan 8.180 nan 0.000 0.490 340 T N 3.902 118.239 114.554 -0.362 0.000 2.879 340 T HA 0.550 4.898 4.350 -0.004 0.000 0.290 340 T C -0.976 173.411 174.700 -0.522 0.000 0.993 340 T CA -0.686 61.184 62.100 -0.384 0.000 0.975 340 T CB 0.816 69.581 68.868 -0.170 0.000 0.981 340 T HN 0.045 nan 8.240 nan 0.000 0.439 341 F N 2.281 122.150 119.950 -0.134 0.000 2.507 341 F HA 0.790 5.315 4.527 -0.004 0.000 0.327 341 F C 0.734 176.476 175.800 -0.098 0.000 1.068 341 F CA -1.208 56.757 58.000 -0.058 0.000 0.965 341 F CB 1.862 40.882 39.000 0.032 0.000 1.192 341 F HN 0.485 nan 8.300 nan 0.000 0.476 342 R N 0.129 120.746 120.500 0.195 0.000 2.663 342 R HA 0.854 5.192 4.340 -0.004 0.000 0.267 342 R C -1.899 174.469 176.300 0.113 0.000 1.038 342 R CA -0.792 55.374 56.100 0.109 0.000 0.886 342 R CB 2.163 32.496 30.300 0.055 0.000 1.249 342 R HN 0.614 nan 8.270 nan 0.000 0.463 343 T N -0.376 114.243 114.554 0.107 0.000 2.792 343 T HA 0.827 5.175 4.350 -0.004 0.000 0.303 343 T C -1.223 173.521 174.700 0.073 0.000 1.310 343 T CA -0.253 61.895 62.100 0.079 0.000 1.007 343 T CB 2.114 71.024 68.868 0.070 0.000 1.335 343 T HN 0.999 nan 8.240 nan 0.000 0.504 344 G N 0.538 109.373 108.800 0.058 0.000 2.556 344 G HA2 0.575 4.533 3.960 -0.004 0.000 0.294 344 G HA3 0.575 4.533 3.960 -0.004 0.000 0.294 344 G C -2.006 172.936 174.900 0.070 0.000 1.516 344 G CA -0.672 44.463 45.100 0.058 0.000 0.824 344 G HN 0.736 nan 8.290 nan 0.000 0.535 345 I N 0.463 121.087 120.570 0.089 0.000 2.648 345 I HA 0.781 4.948 4.170 -0.004 0.000 0.304 345 I C 0.350 176.574 176.117 0.179 0.000 1.009 345 I CA -0.868 60.505 61.300 0.122 0.000 1.114 345 I CB 2.094 40.206 38.000 0.187 0.000 1.293 345 I HN 0.865 nan 8.210 nan 0.000 0.449 346 A N 4.921 127.883 122.820 0.237 0.000 2.589 346 A HA 0.743 5.060 4.320 -0.004 0.000 0.296 346 A C -1.846 175.994 177.584 0.427 0.000 1.062 346 A CA -0.357 51.831 52.037 0.251 0.000 0.686 346 A CB 1.645 20.688 19.000 0.072 0.000 1.282 346 A HN 0.531 nan 8.150 nan 0.000 0.404 347 F N 2.450 122.524 119.950 0.208 0.000 2.588 347 F HA 0.631 5.155 4.527 -0.004 0.000 0.318 347 F C -1.750 174.149 175.800 0.166 0.000 1.155 347 F CA -1.191 56.968 58.000 0.264 0.000 0.967 347 F CB 1.920 41.108 39.000 0.313 0.000 1.236 347 F HN 0.659 nan 8.300 nan 0.000 0.455 348 D N 4.349 124.339 120.400 -0.684 0.000 2.629 348 D HA 0.249 4.886 4.640 -0.004 0.000 0.250 348 D C -0.483 175.252 176.300 -0.941 0.000 1.126 348 D CA -0.510 53.036 54.000 -0.755 0.000 0.852 348 D CB 1.479 42.047 40.800 -0.387 0.000 1.335 348 D HN 0.402 nan 8.370 nan 0.000 0.518 349 D N 0.460 120.222 120.400 -1.063 0.000 2.300 349 D HA 0.022 4.660 4.640 -0.004 0.000 0.235 349 D C -0.596 175.383 176.300 -0.536 0.000 1.338 349 D CA 0.409 53.920 54.000 -0.815 0.000 0.903 349 D CB 0.780 40.963 40.800 -1.029 0.000 1.180 349 D HN 0.293 nan 8.370 nan 0.000 0.485 350 S N -0.315 115.132 115.700 -0.422 0.000 2.456 350 S HA 0.391 4.858 4.470 -0.004 0.000 0.316 350 S C -1.972 172.337 174.600 -0.485 0.000 1.089 350 S CA -1.525 56.417 58.200 -0.429 0.000 1.101 350 S CB 1.640 64.649 63.200 -0.318 0.000 0.995 350 S HN 0.126 nan 8.310 nan 0.000 0.468 351 P HA 0.006 nan 4.420 nan 0.000 0.223 351 P C -0.268 176.673 177.300 -0.598 0.000 1.151 351 P CA 0.475 63.191 63.100 -0.641 0.000 0.787 351 P CB 0.068 31.089 31.700 -1.132 0.000 0.788 352 V N 2.021 121.459 119.914 -0.794 0.000 2.389 352 V HA 0.182 4.300 4.120 -0.004 0.000 0.264 352 V C -2.042 173.896 176.094 -0.261 0.000 1.049 352 V CA -1.921 60.005 62.300 -0.624 0.000 0.932 352 V CB 0.225 31.611 31.823 -0.729 0.000 1.011 352 V HN -0.013 nan 8.190 nan 0.000 0.475 353 P HA 0.049 nan 4.420 nan 0.000 0.267 353 P C -0.013 177.265 177.300 -0.036 0.000 1.201 353 P CA -0.035 63.041 63.100 -0.040 0.000 0.775 353 P CB 0.521 32.236 31.700 0.025 0.000 0.854 354 A N 3.050 125.858 122.820 -0.019 0.000 3.030 354 A HA 0.143 4.461 4.320 -0.004 0.000 0.273 354 A C 0.737 178.335 177.584 0.022 0.000 1.841 354 A CA 0.461 52.495 52.037 -0.005 0.000 1.479 354 A CB -1.363 17.638 19.000 0.002 0.000 1.048 354 A HN 0.725 nan 8.150 nan 0.000 0.612 355 Q N -1.601 118.218 119.800 0.032 0.000 1.246 355 Q HA 0.003 4.340 4.340 -0.004 0.000 0.131 355 Q C 0.203 176.247 176.000 0.072 0.000 0.609 355 Q CA 0.400 56.236 55.803 0.056 0.000 0.605 355 Q CB -0.361 28.414 28.738 0.061 0.000 1.068 355 Q HN 0.525 nan 8.270 nan 0.000 0.325 356 N N 0.576 119.315 118.700 0.065 0.000 2.187 356 N HA 0.244 4.982 4.740 -0.004 0.000 0.212 356 N C -0.502 175.063 175.510 0.091 0.000 1.152 356 N CA -0.514 52.591 53.050 0.093 0.000 0.872 356 N CB 0.599 39.151 38.487 0.109 0.000 1.025 356 N HN 0.086 nan 8.380 nan 0.000 0.514 357 R N 1.346 121.869 120.500 0.040 0.000 2.861 357 R HA 0.129 4.467 4.340 -0.004 0.000 0.268 357 R C 0.067 176.402 176.300 0.060 0.000 1.027 357 R CA 0.465 56.572 56.100 0.012 0.000 1.163 357 R CB 0.356 30.649 30.300 -0.011 0.000 1.060 357 R HN 0.066 nan 8.270 nan 0.000 0.483 358 S N -0.145 115.581 115.700 0.043 0.000 2.592 358 S HA 0.148 4.616 4.470 -0.004 0.000 0.275 358 S C 0.947 175.524 174.600 -0.037 0.000 1.169 358 S CA -0.986 57.230 58.200 0.026 0.000 0.958 358 S CB 0.807 64.056 63.200 0.082 0.000 1.095 358 S HN 0.793 nan 8.310 nan 0.000 0.471 359 I N 0.172 120.640 120.570 -0.170 0.000 2.367 359 I HA -0.179 3.989 4.170 -0.004 0.000 0.256 359 I C 2.041 178.152 176.117 -0.009 0.000 1.132 359 I CA 2.032 63.220 61.300 -0.186 0.000 1.397 359 I CB -0.613 37.076 38.000 -0.520 0.000 1.074 359 I HN 0.639 nan 8.210 nan 0.000 0.435 360 S N 0.928 116.606 115.700 -0.037 0.000 2.402 360 S HA 0.109 4.577 4.470 -0.004 0.000 0.229 360 S C 1.185 175.841 174.600 0.093 0.000 1.021 360 S CA 0.696 58.921 58.200 0.042 0.000 0.974 360 S CB -0.308 62.905 63.200 0.022 0.000 0.800 360 S HN 0.547 nan 8.310 nan 0.000 0.484 361 I N 2.092 122.716 120.570 0.090 0.000 2.905 361 I HA 0.295 4.463 4.170 -0.004 0.000 0.297 361 I C -2.784 173.343 176.117 0.018 0.000 1.358 361 I CA -2.092 59.269 61.300 0.101 0.000 0.975 361 I CB 1.497 39.626 38.000 0.214 0.000 1.857 361 I HN -0.026 nan 8.210 nan 0.000 0.612 362 P HA 0.029 nan 4.420 nan 0.000 0.259 362 P C -0.819 176.431 177.300 -0.084 0.000 1.211 362 P CA 0.559 63.633 63.100 -0.044 0.000 0.810 362 P CB 0.242 31.916 31.700 -0.042 0.000 0.815 363 D N 2.337 122.658 120.400 -0.132 0.000 2.780 363 D HA 0.333 4.971 4.640 -0.004 0.000 0.242 363 D C -0.708 175.480 176.300 -0.187 0.000 1.135 363 D CA -0.482 53.400 54.000 -0.197 0.000 0.859 363 D CB 1.291 41.886 40.800 -0.341 0.000 1.530 363 D HN 0.168 nan 8.370 nan 0.000 0.493 364 Q N 1.928 121.634 119.800 -0.156 0.000 2.943 364 Q HA 0.457 4.795 4.340 -0.004 0.000 0.328 364 Q C -1.187 174.754 176.000 -0.098 0.000 0.934 364 Q CA -0.818 54.919 55.803 -0.109 0.000 0.782 364 Q CB 0.358 29.063 28.738 -0.055 0.000 1.470 364 Q HN 0.290 nan 8.270 nan 0.000 0.503 365 D N 1.031 121.421 120.400 -0.016 0.000 2.345 365 D HA 0.358 4.996 4.640 -0.004 0.000 0.247 365 D C -0.404 175.984 176.300 0.147 0.000 1.108 365 D CA -0.033 53.990 54.000 0.039 0.000 0.894 365 D CB 0.842 41.788 40.800 0.244 0.000 1.203 365 D HN 0.256 nan 8.370 nan 0.000 0.430 366 R N 1.194 121.782 120.500 0.147 0.000 2.494 366 R HA 0.420 4.758 4.340 -0.004 0.000 0.305 366 R C -0.735 175.890 176.300 0.543 0.000 0.959 366 R CA -0.890 55.377 56.100 0.278 0.000 0.864 366 R CB 1.548 31.986 30.300 0.231 0.000 1.159 366 R HN 0.288 nan 8.270 nan 0.000 0.446 367 F N 2.858 123.014 119.950 0.343 0.000 2.411 367 F HA 0.396 4.920 4.527 -0.004 0.000 0.352 367 F C -1.227 174.743 175.800 0.283 0.000 1.123 367 F CA -1.648 56.569 58.000 0.362 0.000 1.044 367 F CB 0.691 39.813 39.000 0.204 0.000 1.135 367 F HN 0.469 nan 8.300 nan 0.000 0.461 368 W N 7.901 128.956 121.300 -0.408 0.000 2.349 368 W HA 0.573 5.230 4.660 -0.004 0.000 0.309 368 W C -1.388 174.730 176.519 -0.668 0.000 1.083 368 W CA -0.792 56.296 57.345 -0.429 0.000 1.224 368 W CB 1.479 30.860 29.460 -0.132 0.000 1.256 368 W HN 0.325 nan 8.180 nan 0.000 0.461 369 L N 4.115 125.073 121.223 -0.442 0.000 2.372 369 L HA 0.586 4.924 4.340 -0.004 0.000 0.273 369 L C -0.276 176.512 176.870 -0.135 0.000 0.989 369 L CA 0.027 54.687 54.840 -0.299 0.000 0.841 369 L CB 1.095 42.986 42.059 -0.279 0.000 1.225 369 L HN 0.239 nan 8.230 nan 0.000 0.414 370 S N 2.420 118.098 115.700 -0.036 0.000 2.671 370 S HA 1.014 5.482 4.470 -0.004 0.000 0.299 370 S C -1.088 173.525 174.600 0.022 0.000 1.116 370 S CA -0.386 57.812 58.200 -0.003 0.000 0.912 370 S CB 2.046 65.270 63.200 0.040 0.000 1.130 370 S HN 0.816 nan 8.310 nan 0.000 0.501 371 A N 0.123 122.965 122.820 0.037 0.000 2.577 371 A HA 0.876 5.194 4.320 -0.004 0.000 0.297 371 A C -0.478 177.149 177.584 0.072 0.000 1.060 371 A CA -0.247 51.823 52.037 0.055 0.000 0.697 371 A CB 1.298 20.327 19.000 0.049 0.000 1.281 371 A HN 1.255 nan 8.150 nan 0.000 0.402 372 G N -0.730 108.126 108.800 0.094 0.000 2.608 372 G HA2 0.779 4.737 3.960 -0.004 0.000 0.291 372 G HA3 0.779 4.737 3.960 -0.004 0.000 0.291 372 G C -1.054 173.952 174.900 0.177 0.000 1.425 372 G CA 0.279 45.441 45.100 0.104 0.000 0.787 372 G HN 1.370 nan 8.290 nan 0.000 0.484 373 T N -1.138 113.510 114.554 0.158 0.000 2.900 373 T HA 0.716 5.063 4.350 -0.004 0.000 0.303 373 T C -1.253 173.454 174.700 0.012 0.000 1.142 373 T CA -0.293 61.909 62.100 0.170 0.000 1.007 373 T CB 1.969 71.061 68.868 0.373 0.000 1.156 373 T HN 0.584 nan 8.240 nan 0.000 0.490 374 T N 3.783 118.281 114.554 -0.094 0.000 2.963 374 T HA 0.358 4.706 4.350 -0.004 0.000 0.328 374 T C -1.550 172.990 174.700 -0.266 0.000 1.048 374 T CA -0.361 61.637 62.100 -0.171 0.000 1.033 374 T CB 0.120 68.885 68.868 -0.173 0.000 1.010 374 T HN 0.508 nan 8.240 nan 0.000 0.469 375 Y N 2.947 122.937 120.300 -0.517 0.000 2.299 375 Y HA 0.609 5.157 4.550 -0.004 0.000 0.326 375 Y C -0.228 175.239 175.900 -0.722 0.000 1.164 375 Y CA -1.703 55.902 58.100 -0.826 0.000 1.234 375 Y CB 0.711 38.556 38.460 -1.025 0.000 1.219 375 Y HN 0.676 nan 8.280 nan 0.000 0.497 376 A N 7.166 129.074 122.820 -1.521 0.000 2.310 376 A HA 0.413 4.731 4.320 -0.004 0.000 0.304 376 A C -0.130 176.760 177.584 -1.157 0.000 1.231 376 A CA -0.660 50.713 52.037 -1.106 0.000 0.799 376 A CB -0.222 18.426 19.000 -0.586 0.000 1.162 376 A HN 0.943 nan 8.150 nan 0.000 0.486 377 F N 1.778 121.274 119.950 -0.756 0.000 2.000 377 F HA -0.202 4.322 4.527 -0.004 0.000 0.295 377 F C 2.026 177.677 175.800 -0.247 0.000 1.159 377 F CA 2.028 59.772 58.000 -0.427 0.000 1.171 377 F CB -0.068 38.815 39.000 -0.195 0.000 0.971 377 F HN 0.778 nan 8.300 nan 0.000 0.479 378 N N -0.718 118.011 118.700 0.048 0.000 1.828 378 N HA 0.144 4.882 4.740 -0.004 0.000 0.179 378 N C 0.609 176.073 175.510 -0.076 0.000 1.289 378 N CA -0.059 52.987 53.050 -0.006 0.000 1.010 378 N CB -0.083 38.417 38.487 0.022 0.000 1.248 378 N HN -0.188 nan 8.380 nan 0.000 0.352 379 K N -1.324 119.029 120.400 -0.078 0.000 2.474 379 K HA 0.210 4.528 4.320 -0.004 0.000 0.204 379 K C 0.131 176.644 176.600 -0.145 0.000 1.220 379 K CA 0.172 56.393 56.287 -0.109 0.000 0.966 379 K CB 0.508 32.959 32.500 -0.083 0.000 1.049 379 K HN 0.290 nan 8.250 nan 0.000 0.554 380 D N 1.384 121.687 120.400 -0.162 0.000 2.232 380 D HA 0.024 4.662 4.640 -0.004 0.000 0.220 380 D C 0.954 177.082 176.300 -0.286 0.000 0.982 380 D CA 0.581 54.394 54.000 -0.311 0.000 0.892 380 D CB -0.263 40.280 40.800 -0.429 0.000 1.040 380 D HN 0.071 nan 8.370 nan 0.000 0.463 381 A N 0.072 122.833 122.820 -0.098 0.000 2.296 381 A HA 0.583 4.901 4.320 -0.004 0.000 0.264 381 A C 0.207 177.701 177.584 -0.149 0.000 1.097 381 A CA 0.239 52.302 52.037 0.043 0.000 0.811 381 A CB 0.449 19.643 19.000 0.323 0.000 1.072 381 A HN 0.348 nan 8.150 nan 0.000 0.495 382 S N -1.394 114.165 115.700 -0.235 0.000 2.709 382 S HA 0.365 4.832 4.470 -0.004 0.000 0.305 382 S C -1.222 173.130 174.600 -0.412 0.000 0.974 382 S CA -0.036 57.869 58.200 -0.491 0.000 0.837 382 S CB 0.048 63.025 63.200 -0.371 0.000 1.032 382 S HN 2.139 nan 8.310 nan 0.000 0.461 383 V N 1.939 121.516 119.914 -0.560 0.000 2.769 383 V HA 0.853 4.970 4.120 -0.004 0.000 0.312 383 V C -1.523 174.356 176.094 -0.358 0.000 1.058 383 V CA -0.332 61.688 62.300 -0.467 0.000 0.952 383 V CB 1.916 33.430 31.823 -0.515 0.000 1.019 383 V HN 1.055 nan 8.190 nan 0.000 0.445 384 D N 2.980 123.180 120.400 -0.334 0.000 2.433 384 D HA 0.749 5.387 4.640 -0.004 0.000 0.236 384 D C -1.146 175.038 176.300 -0.192 0.000 1.026 384 D CA -0.077 53.786 54.000 -0.229 0.000 0.884 384 D CB 2.191 42.864 40.800 -0.213 0.000 1.384 384 D HN 0.455 nan 8.370 nan 0.000 0.477 385 V N -0.122 119.733 119.914 -0.098 0.000 2.851 385 V HA 0.839 4.956 4.120 -0.004 0.000 0.307 385 V C -0.004 176.093 176.094 0.004 0.000 1.129 385 V CA -0.834 61.452 62.300 -0.024 0.000 0.932 385 V CB 2.224 34.110 31.823 0.104 0.000 1.024 385 V HN 0.691 nan 8.190 nan 0.000 0.426 386 G N 2.034 110.829 108.800 -0.008 0.000 2.682 386 G HA2 0.677 4.634 3.960 -0.004 0.000 0.300 386 G HA3 0.677 4.634 3.960 -0.004 0.000 0.300 386 G C -1.839 173.133 174.900 0.121 0.000 1.391 386 G CA -0.593 44.519 45.100 0.020 0.000 0.990 386 G HN 0.602 nan 8.290 nan 0.000 0.501 387 V N 1.121 121.122 119.914 0.146 0.000 2.447 387 V HA 0.652 4.770 4.120 -0.004 0.000 0.292 387 V C -0.113 176.049 176.094 0.114 0.000 1.021 387 V CA -0.759 61.672 62.300 0.219 0.000 0.850 387 V CB 1.332 33.327 31.823 0.287 0.000 1.005 387 V HN 0.803 nan 8.190 nan 0.000 0.426 388 S N 4.338 120.056 115.700 0.030 0.000 2.503 388 S HA 0.753 5.221 4.470 -0.004 0.000 0.301 388 S C -1.449 172.982 174.600 -0.282 0.000 1.087 388 S CA -0.435 57.664 58.200 -0.167 0.000 1.042 388 S CB 1.338 64.332 63.200 -0.343 0.000 1.043 388 S HN 0.667 nan 8.310 nan 0.000 0.489 389 Y N 5.671 125.635 120.300 -0.560 0.000 2.364 389 Y HA 0.687 5.235 4.550 -0.004 0.000 0.340 389 Y C -0.654 174.813 175.900 -0.721 0.000 0.975 389 Y CA -0.930 56.702 58.100 -0.780 0.000 1.089 389 Y CB 1.319 39.207 38.460 -0.954 0.000 1.192 389 Y HN 0.736 nan 8.280 nan 0.000 0.454 390 M N 6.739 125.606 119.600 -1.222 0.000 2.213 390 M HA 0.403 4.881 4.480 -0.004 0.000 0.286 390 M C -1.810 174.022 176.300 -0.779 0.000 1.008 390 M CA -0.771 53.981 55.300 -0.913 0.000 0.937 390 M CB 2.179 34.249 32.600 -0.883 0.000 1.600 390 M HN 0.696 nan 8.290 nan 0.000 0.450 391 H N 1.614 120.364 119.070 -0.534 0.000 2.651 391 H HA 0.891 5.444 4.556 -0.004 0.000 0.353 391 H C -1.501 173.803 175.328 -0.040 0.000 1.178 391 H CA -0.182 55.698 56.048 -0.281 0.000 1.224 391 H CB 2.386 32.104 29.762 -0.073 0.000 1.702 391 H HN 0.997 nan 8.280 nan 0.000 0.550 392 G N 2.081 110.868 108.800 -0.022 0.000 2.719 392 G HA2 0.270 4.228 3.960 -0.004 0.000 0.298 392 G HA3 0.270 4.228 3.960 -0.004 0.000 0.298 392 G C -1.069 173.888 174.900 0.096 0.000 1.411 392 G CA -0.728 44.449 45.100 0.129 0.000 0.991 392 G HN 0.650 nan 8.290 nan 0.000 0.509 393 Q N 0.497 120.400 119.800 0.171 0.000 2.375 393 Q HA 0.186 4.524 4.340 -0.004 0.000 0.344 393 Q C 0.308 176.336 176.000 0.047 0.000 1.169 393 Q CA 0.708 56.583 55.803 0.120 0.000 1.035 393 Q CB 0.326 29.119 28.738 0.091 0.000 1.222 393 Q HN 0.427 nan 8.270 nan 0.000 0.412 394 S N 2.009 117.737 115.700 0.046 0.000 2.508 394 S HA 0.663 5.131 4.470 -0.004 0.000 0.284 394 S C -0.989 173.624 174.600 0.023 0.000 1.192 394 S CA -0.453 57.758 58.200 0.018 0.000 1.070 394 S CB 1.068 64.284 63.200 0.028 0.000 1.004 394 S HN 0.604 nan 8.310 nan 0.000 0.493 395 V N 0.390 120.315 119.914 0.018 0.000 2.841 395 V HA 0.682 4.799 4.120 -0.004 0.000 0.310 395 V C -1.249 174.876 176.094 0.051 0.000 1.090 395 V CA -1.445 60.871 62.300 0.027 0.000 0.930 395 V CB 1.498 33.325 31.823 0.006 0.000 1.014 395 V HN 0.581 nan 8.190 nan 0.000 0.425 396 K N 3.900 124.337 120.400 0.061 0.000 2.298 396 K HA 0.670 4.987 4.320 -0.004 0.000 0.280 396 K C -0.646 176.019 176.600 0.108 0.000 1.032 396 K CA -0.058 56.284 56.287 0.092 0.000 0.958 396 K CB 0.857 33.403 32.500 0.077 0.000 0.978 396 K HN 0.751 nan 8.250 nan 0.000 0.472 397 I N 3.054 123.728 120.570 0.173 0.000 2.437 397 I HA 0.161 4.328 4.170 -0.004 0.000 0.279 397 I C -0.594 175.690 176.117 0.279 0.000 1.028 397 I CA -0.755 60.663 61.300 0.197 0.000 1.142 397 I CB 1.097 39.207 38.000 0.182 0.000 1.266 397 I HN 0.450 nan 8.210 nan 0.000 0.461 398 N N 6.617 125.433 118.700 0.192 0.000 2.482 398 N HA 0.194 4.932 4.740 -0.004 0.000 0.242 398 N C -0.533 175.102 175.510 0.209 0.000 1.100 398 N CA 0.108 53.271 53.050 0.188 0.000 0.946 398 N CB 1.131 39.688 38.487 0.117 0.000 1.227 398 N HN 0.620 nan 8.380 nan 0.000 0.508 399 E N 0.834 121.222 120.200 0.315 0.000 2.272 399 E HA 0.510 4.857 4.350 -0.004 0.000 0.269 399 E C 0.551 177.331 176.600 0.300 0.000 0.877 399 E CA -0.741 55.832 56.400 0.287 0.000 0.755 399 E CB 1.478 31.354 29.700 0.294 0.000 1.192 399 E HN 0.538 nan 8.360 nan 0.000 0.422 400 G N 4.565 113.470 108.800 0.176 0.000 2.582 400 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.288 400 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.288 400 G C -1.307 173.570 174.900 -0.037 0.000 1.247 400 G CA 0.174 45.325 45.100 0.084 0.000 0.972 400 G HN 0.620 nan 8.290 nan 0.000 0.557 401 P HA 0.160 nan 4.420 nan 0.000 0.240 401 P C 0.332 177.427 177.300 -0.341 0.000 1.190 401 P CA 0.787 63.677 63.100 -0.349 0.000 0.781 401 P CB 0.107 31.505 31.700 -0.504 0.000 0.931 402 Y N 0.142 120.443 120.300 0.001 0.000 2.340 402 Y HA 0.481 5.029 4.550 -0.004 0.000 0.327 402 Y C 1.145 176.950 175.900 -0.159 0.000 1.321 402 Y CA -0.498 57.495 58.100 -0.177 0.000 1.433 402 Y CB 0.592 38.846 38.460 -0.343 0.000 1.373 402 Y HN -0.190 nan 8.280 nan 0.000 0.538 403 Q N 1.310 120.985 119.800 -0.208 0.000 2.296 403 Q HA 0.390 4.727 4.340 -0.004 0.000 0.254 403 Q C -2.227 173.660 176.000 -0.189 0.000 0.936 403 Q CA -0.347 55.428 55.803 -0.047 0.000 0.834 403 Q CB 0.977 29.714 28.738 -0.003 0.000 1.340 403 Q HN 0.607 nan 8.270 nan 0.000 0.428 404 F N 0.893 120.926 119.950 0.138 0.000 2.631 404 F HA 0.652 5.177 4.527 -0.004 0.000 0.350 404 F C -0.149 175.708 175.800 0.094 0.000 1.080 404 F CA -1.055 57.023 58.000 0.130 0.000 1.026 404 F CB 1.342 40.439 39.000 0.162 0.000 1.347 404 F HN 0.448 nan 8.300 nan 0.000 0.501 405 E N 0.226 120.610 120.200 0.308 0.000 2.241 405 E HA 0.500 4.848 4.350 -0.004 0.000 0.263 405 E C -1.432 175.254 176.600 0.144 0.000 0.882 405 E CA -0.284 56.221 56.400 0.174 0.000 0.769 405 E CB 1.848 31.620 29.700 0.120 0.000 1.185 405 E HN 0.521 nan 8.360 nan 0.000 0.415 406 S N 3.451 119.205 115.700 0.091 0.000 2.536 406 S HA 0.655 5.123 4.470 -0.004 0.000 0.298 406 S C -1.376 173.227 174.600 0.004 0.000 1.083 406 S CA -0.645 57.580 58.200 0.042 0.000 0.995 406 S CB 0.698 63.909 63.200 0.017 0.000 1.058 406 S HN 0.548 nan 8.310 nan 0.000 0.488 407 E N 1.456 121.641 120.200 -0.024 0.000 2.367 407 E HA 0.728 5.075 4.350 -0.004 0.000 0.273 407 E C -0.669 175.871 176.600 -0.099 0.000 0.903 407 E CA -1.418 54.943 56.400 -0.064 0.000 0.764 407 E CB 1.805 31.474 29.700 -0.051 0.000 1.252 407 E HN 0.740 nan 8.360 nan 0.000 0.446 408 G N 1.879 110.582 108.800 -0.161 0.000 2.715 408 G HA2 0.399 4.356 3.960 -0.004 0.000 0.297 408 G HA3 0.399 4.356 3.960 -0.004 0.000 0.297 408 G C -1.275 173.475 174.900 -0.249 0.000 1.386 408 G CA -0.869 44.131 45.100 -0.167 0.000 1.157 408 G HN 0.606 nan 8.290 nan 0.000 0.585 409 K N 0.345 120.598 120.400 -0.245 0.000 2.261 409 K HA 0.958 5.275 4.320 -0.004 0.000 0.242 409 K C -0.731 175.696 176.600 -0.289 0.000 1.083 409 K CA -1.090 54.994 56.287 -0.338 0.000 0.880 409 K CB 2.490 34.789 32.500 -0.336 0.000 1.353 409 K HN 1.560 nan 8.250 nan 0.000 0.486 410 A N -0.071 122.483 122.820 -0.444 0.000 2.582 410 A HA 0.486 4.804 4.320 -0.004 0.000 0.297 410 A C -2.515 174.845 177.584 -0.374 0.000 1.059 410 A CA -0.854 51.004 52.037 -0.297 0.000 0.705 410 A CB 0.659 19.507 19.000 -0.253 0.000 1.279 410 A HN 0.654 nan 8.150 nan 0.000 0.404 411 W N 1.496 122.720 121.300 -0.125 0.000 2.475 411 W HA 0.662 5.320 4.660 -0.004 0.000 0.317 411 W C -0.896 175.603 176.519 -0.034 0.000 1.046 411 W CA -0.320 57.011 57.345 -0.025 0.000 1.215 411 W CB 1.950 31.460 29.460 0.085 0.000 1.335 411 W HN 0.484 nan 8.180 nan 0.000 0.471 412 L N 5.095 126.427 121.223 0.181 0.000 2.333 412 L HA 0.509 4.846 4.340 -0.004 0.000 0.280 412 L C -0.784 176.241 176.870 0.258 0.000 1.004 412 L CA -0.825 54.092 54.840 0.129 0.000 0.820 412 L CB 0.788 42.811 42.059 -0.060 0.000 1.247 412 L HN 0.230 nan 8.230 nan 0.000 0.416 413 F N 2.254 122.301 119.950 0.161 0.000 2.551 413 F HA 0.923 5.448 4.527 -0.004 0.000 0.316 413 F C 0.022 175.855 175.800 0.055 0.000 1.089 413 F CA -0.668 57.409 58.000 0.129 0.000 0.915 413 F CB 2.095 41.192 39.000 0.162 0.000 1.186 413 F HN 0.459 nan 8.300 nan 0.000 0.456 414 G N 2.025 110.126 108.800 -1.165 0.000 2.677 414 G HA2 0.592 4.549 3.960 -0.004 0.000 0.291 414 G HA3 0.592 4.549 3.960 -0.004 0.000 0.291 414 G C -1.956 172.406 174.900 -0.895 0.000 1.435 414 G CA -0.850 43.617 45.100 -1.054 0.000 0.826 414 G HN 0.738 nan 8.290 nan 0.000 0.491 415 T N 0.863 115.047 114.554 -0.617 0.000 2.916 415 T HA 0.673 5.021 4.350 -0.004 0.000 0.305 415 T C -0.972 173.552 174.700 -0.294 0.000 1.119 415 T CA -0.829 61.039 62.100 -0.387 0.000 1.008 415 T CB 2.015 70.722 68.868 -0.268 0.000 1.129 415 T HN 0.452 nan 8.240 nan 0.000 0.480 416 N N 0.633 119.134 118.700 -0.332 0.000 2.308 416 N HA 0.540 5.277 4.740 -0.004 0.000 0.283 416 N C -1.810 173.480 175.510 -0.367 0.000 1.105 416 N CA -0.466 52.447 53.050 -0.229 0.000 0.840 416 N CB 2.108 40.487 38.487 -0.179 0.000 1.633 416 N HN 0.402 nan 8.380 nan 0.000 0.476 417 F N 0.823 120.756 119.950 -0.028 0.000 2.469 417 F HA 0.454 4.978 4.527 -0.004 0.000 0.332 417 F C 0.104 175.915 175.800 0.018 0.000 1.103 417 F CA -0.643 57.370 58.000 0.021 0.000 0.979 417 F CB 1.335 40.405 39.000 0.117 0.000 1.137 417 F HN 0.233 nan 8.300 nan 0.000 0.463 418 N N 1.916 120.719 118.700 0.171 0.000 2.448 418 N HA 0.276 5.013 4.740 -0.004 0.000 0.279 418 N C -1.849 173.771 175.510 0.185 0.000 1.025 418 N CA -0.601 52.522 53.050 0.120 0.000 0.898 418 N CB 1.385 39.858 38.487 -0.022 0.000 1.303 418 N HN 0.484 nan 8.380 nan 0.000 0.495 419 Y N 1.694 122.081 120.300 0.145 0.000 2.377 419 Y HA 0.702 5.250 4.550 -0.004 0.000 0.339 419 Y C -0.915 174.975 175.900 -0.017 0.000 1.011 419 Y CA -1.249 56.867 58.100 0.028 0.000 1.093 419 Y CB 1.416 39.849 38.460 -0.045 0.000 1.201 419 Y HN 0.578 nan 8.280 nan 0.000 0.455 420 A N 6.888 129.100 122.820 -1.014 0.000 2.431 420 A HA 0.514 4.831 4.320 -0.004 0.000 0.318 420 A C -1.067 176.178 177.584 -0.566 0.000 1.330 420 A CA -0.489 51.224 52.037 -0.539 0.000 0.804 420 A CB -0.558 18.269 19.000 -0.288 0.000 1.135 420 A HN 0.661 nan 8.150 nan 0.000 0.483 421 F N 0.000 119.865 119.950 -0.142 0.000 2.286 421 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 421 F CA 0.000 58.037 58.000 0.062 0.000 1.383 421 F CB 0.000 39.124 39.000 0.207 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574