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 2de5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANVDEAILK RVKGWAPYVD AKLGFRNHWY PVMFSKEINE GEPKTLKLLG DATA SEQUENCE ENLLVNRIDG KLYCLKDRCL HRGVQLSVKV ECKTKSTITC WYHAWTYRWE DATA SEQUENCE DGVLCDILTN PTSAQIGRQK LKTYPVQEAK GCVFIYLGDG DPPPLARDTP DATA SEQUENCE PNFLDDDMEI LGKNQIIKSN WRLAVENGFD PSHIYIHKDS ILVKDNDLAL DATA SEQUENCE PLGFAPGGDR KQQTRVVDDD VVGRKGVYDL IGEHGVPVFE GTIGGEVVRE DATA SEQUENCE GAYGEKIVAN DISIWLPGVL KVNPFPNPDM MQFEWYVPID ENTHYYFQTL DATA SEQUENCE GKPCANDEER KKYEQEFESK WKPMALEGFN NDDIWAREAM VDFYADDKGW DATA SEQUENCE VNEILFESDE AIVAWRKLAS EHNQGIQTQA HVSGLEHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 A N 2.125 124.970 122.820 0.042 0.000 2.632 2 A HA -0.142 4.177 4.320 -0.001 0.000 0.294 2 A C 0.080 177.683 177.584 0.032 0.000 1.447 2 A CA 0.890 52.946 52.037 0.031 0.000 0.728 2 A CB -1.696 17.323 19.000 0.030 0.000 1.102 2 A HN 0.905 nan 8.150 nan 0.000 0.422 3 N N -1.339 117.376 118.700 0.026 0.000 2.257 3 N HA 0.253 4.993 4.740 -0.001 0.000 0.200 3 N C 0.067 175.589 175.510 0.021 0.000 1.163 3 N CA 1.064 54.129 53.050 0.025 0.000 0.891 3 N CB 0.985 39.485 38.487 0.023 0.000 1.067 3 N HN 0.537 nan 8.380 nan 0.000 0.497 4 V N 1.076 120.998 119.914 0.013 0.000 2.914 4 V HA 0.182 4.301 4.120 -0.001 0.000 0.314 4 V C -0.158 175.947 176.094 0.018 0.000 1.084 4 V CA -1.208 61.102 62.300 0.018 0.000 0.963 4 V CB 2.676 34.500 31.823 0.002 0.000 1.025 4 V HN 0.011 nan 8.190 nan 0.000 0.432 5 D N 1.753 122.168 120.400 0.024 0.000 2.581 5 D HA -0.090 4.549 4.640 -0.001 0.000 0.238 5 D C 1.032 177.339 176.300 0.012 0.000 1.145 5 D CA 0.517 54.528 54.000 0.019 0.000 0.866 5 D CB 1.215 42.028 40.800 0.021 0.000 1.151 5 D HN 0.712 nan 8.370 nan 0.000 0.500 6 E N 3.280 123.485 120.200 0.008 0.000 2.209 6 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 6 E C 1.762 178.362 176.600 -0.001 0.000 0.993 6 E CA 1.547 57.948 56.400 0.003 0.000 0.819 6 E CB -0.133 29.569 29.700 0.003 0.000 0.745 6 E HN 0.583 nan 8.360 nan 0.000 0.477 7 A N -0.123 122.698 122.820 0.002 0.000 1.969 7 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 7 A C 2.179 179.764 177.584 0.001 0.000 1.169 7 A CA 1.083 53.120 52.037 -0.000 0.000 0.635 7 A CB -0.402 18.600 19.000 0.002 0.000 0.810 7 A HN 0.309 nan 8.150 nan 0.000 0.445 8 I N -0.515 120.061 120.570 0.010 0.000 2.333 8 I HA -0.171 3.998 4.170 -0.001 0.000 0.246 8 I C 2.219 178.338 176.117 0.003 0.000 1.106 8 I CA 0.769 62.082 61.300 0.022 0.000 1.411 8 I CB -0.279 37.752 38.000 0.051 0.000 1.082 8 I HN 0.259 nan 8.210 nan 0.000 0.420 9 L N 0.814 122.032 121.223 -0.009 0.000 2.079 9 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 9 L C 2.606 179.447 176.870 -0.047 0.000 1.081 9 L CA 1.416 56.238 54.840 -0.030 0.000 0.752 9 L CB -0.656 41.389 42.059 -0.023 0.000 0.896 9 L HN 0.259 nan 8.230 nan 0.000 0.433 10 K N 0.540 120.918 120.400 -0.035 0.000 2.097 10 K HA -0.187 4.133 4.320 -0.001 0.000 0.206 10 K C 2.272 178.836 176.600 -0.061 0.000 1.049 10 K CA 1.298 57.559 56.287 -0.043 0.000 0.933 10 K CB 0.060 32.543 32.500 -0.028 0.000 0.717 10 K HN 0.218 nan 8.250 nan 0.000 0.442 11 R N 0.272 120.740 120.500 -0.054 0.000 2.090 11 R HA -0.031 4.308 4.340 -0.001 0.000 0.228 11 R C 1.025 177.249 176.300 -0.127 0.000 1.110 11 R CA 1.113 57.174 56.100 -0.064 0.000 0.973 11 R CB 0.091 30.375 30.300 -0.027 0.000 0.869 11 R HN 0.132 nan 8.270 nan 0.000 0.440 12 V N -0.056 119.763 119.914 -0.159 0.000 2.056 12 V HA 0.183 4.302 4.120 -0.001 0.000 0.267 12 V C 0.599 176.433 176.094 -0.432 0.000 1.535 12 V CA -0.210 61.880 62.300 -0.351 0.000 1.475 12 V CB 0.378 32.039 31.823 -0.271 0.000 1.441 12 V HN 0.103 nan 8.190 nan 0.000 0.500 13 K N 2.374 122.564 120.400 -0.350 0.000 2.280 13 K HA -0.027 4.292 4.320 -0.001 0.000 0.202 13 K C 2.095 178.505 176.600 -0.316 0.000 1.047 13 K CA 1.384 57.511 56.287 -0.266 0.000 0.942 13 K CB -0.122 32.267 32.500 -0.185 0.000 0.739 13 K HN 0.740 nan 8.250 nan 0.000 0.457 14 G N 0.807 109.262 108.800 -0.575 0.000 2.484 14 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 14 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 14 G C 0.342 175.189 174.900 -0.089 0.000 1.130 14 G CA 0.459 45.298 45.100 -0.436 0.000 0.784 14 G HN 0.543 nan 8.290 nan 0.000 0.543 15 W N -2.547 118.734 121.300 -0.031 0.000 0.713 15 W HA 0.729 5.388 4.660 -0.001 0.000 0.303 15 W C 0.810 177.314 176.519 -0.025 0.000 0.842 15 W CA -1.010 56.307 57.345 -0.046 0.000 1.488 15 W CB -0.358 29.052 29.460 -0.083 0.000 1.267 15 W HN 0.057 nan 8.180 nan 0.000 0.498 16 A N 1.102 123.931 122.820 0.014 0.000 1.917 16 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 16 A C -0.262 177.353 177.584 0.053 0.000 1.182 16 A CA 2.219 54.257 52.037 0.002 0.000 0.633 16 A CB -1.480 17.496 19.000 -0.041 0.000 0.819 16 A HN 0.286 nan 8.150 nan 0.000 0.448 17 P HA -0.171 nan 4.420 nan 0.000 0.217 17 P C 1.446 178.868 177.300 0.203 0.000 1.150 17 P CA 1.224 64.405 63.100 0.134 0.000 0.832 17 P CB -0.165 31.612 31.700 0.127 0.000 0.787 18 Y N 0.361 120.707 120.300 0.076 0.000 2.145 18 Y HA -0.188 4.361 4.550 -0.001 0.000 0.286 18 Y C 2.026 177.778 175.900 -0.245 0.000 1.145 18 Y CA 1.357 59.456 58.100 -0.002 0.000 1.148 18 Y CB -1.014 37.373 38.460 -0.122 0.000 0.981 18 Y HN -0.293 nan 8.280 nan 0.000 0.507 19 V N 0.355 120.094 119.914 -0.291 0.000 2.515 19 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 19 V C 1.898 177.736 176.094 -0.426 0.000 1.058 19 V CA 2.187 64.073 62.300 -0.691 0.000 1.064 19 V CB -0.662 30.880 31.823 -0.469 0.000 0.675 19 V HN 0.368 nan 8.190 nan 0.000 0.461 20 D N 0.552 120.838 120.400 -0.190 0.000 2.234 20 D HA -0.000 4.639 4.640 -0.001 0.000 0.205 20 D C 1.594 177.847 176.300 -0.079 0.000 0.962 20 D CA 0.882 54.828 54.000 -0.090 0.000 0.855 20 D CB -0.099 40.696 40.800 -0.008 0.000 0.951 20 D HN 0.404 nan 8.370 nan 0.000 0.500 21 A N 0.597 123.347 122.820 -0.117 0.000 2.711 21 A HA 0.041 4.360 4.320 -0.001 0.000 0.242 21 A C 1.662 179.209 177.584 -0.062 0.000 1.607 21 A CA -0.020 51.946 52.037 -0.118 0.000 1.370 21 A CB -0.739 18.084 19.000 -0.295 0.000 0.934 21 A HN 0.116 nan 8.150 nan 0.000 0.628 22 K N -0.144 120.233 120.400 -0.038 0.000 2.074 22 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 22 K C 0.994 177.687 176.600 0.155 0.000 1.048 22 K CA 1.560 57.871 56.287 0.040 0.000 0.926 22 K CB -0.161 32.356 32.500 0.029 0.000 0.713 22 K HN 0.660 nan 8.250 nan 0.000 0.444 23 L N -0.158 121.102 121.223 0.060 0.000 2.607 23 L HA 0.223 4.563 4.340 -0.001 0.000 0.228 23 L C 0.742 177.496 176.870 -0.194 0.000 1.123 23 L CA -0.021 54.809 54.840 -0.017 0.000 0.890 23 L CB 0.189 42.228 42.059 -0.032 0.000 1.103 23 L HN 0.412 nan 8.230 nan 0.000 0.468 24 G N -0.116 108.537 108.800 -0.245 0.000 2.655 24 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.680 24 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.680 24 G C -0.945 173.668 174.900 -0.478 0.000 1.302 24 G CA -0.962 43.691 45.100 -0.745 0.000 0.872 24 G HN -0.106 nan 8.290 nan 0.000 0.540 25 F N 0.992 120.837 119.950 -0.175 0.000 2.415 25 F HA 0.670 5.197 4.527 -0.000 0.000 0.348 25 F C 1.123 176.993 175.800 0.117 0.000 1.119 25 F CA -0.647 57.375 58.000 0.037 0.000 1.069 25 F CB 1.651 40.697 39.000 0.077 0.000 1.124 25 F HN 0.660 nan 8.300 nan 0.000 0.472 26 R N 2.442 123.069 120.500 0.211 0.000 2.560 26 R HA 0.244 4.583 4.340 -0.001 0.000 0.270 26 R C 0.129 176.432 176.300 0.005 0.000 1.074 26 R CA -0.114 55.990 56.100 0.007 0.000 1.140 26 R CB 0.362 30.545 30.300 -0.194 0.000 1.073 26 R HN 0.791 nan 8.270 nan 0.000 0.527 27 N N 1.664 120.204 118.700 -0.267 0.000 2.816 27 N HA -0.180 4.560 4.740 -0.001 0.000 0.247 27 N C -1.486 173.717 175.510 -0.512 0.000 1.100 27 N CA 0.866 53.626 53.050 -0.483 0.000 0.687 27 N CB -1.316 37.059 38.487 -0.187 0.000 1.003 27 N HN 0.591 nan 8.380 nan 0.000 0.554 28 H N -1.781 117.068 119.070 -0.367 0.000 2.980 28 H HA 0.297 4.852 4.556 -0.001 0.000 0.367 28 H C -0.264 174.880 175.328 -0.306 0.000 1.206 28 H CA -0.411 55.533 56.048 -0.174 0.000 1.126 28 H CB 0.820 30.437 29.762 -0.241 0.000 1.838 28 H HN 0.029 nan 8.280 nan 0.000 0.552 29 W N 1.117 122.431 121.300 0.022 0.000 2.313 29 W HA 0.353 5.012 4.660 -0.001 0.000 0.328 29 W C -0.665 175.711 176.519 -0.239 0.000 1.197 29 W CA -0.076 57.297 57.345 0.048 0.000 1.235 29 W CB 0.566 30.087 29.460 0.101 0.000 1.158 29 W HN 0.337 nan 8.180 nan 0.000 0.578 30 Y N 2.660 123.180 120.300 0.366 0.000 2.433 30 Y HA 0.327 4.876 4.550 -0.001 0.000 0.337 30 Y C -2.114 173.558 175.900 -0.380 0.000 1.026 30 Y CA -2.864 55.253 58.100 0.029 0.000 1.037 30 Y CB 1.899 40.327 38.460 -0.053 0.000 1.245 30 Y HN 0.103 nan 8.280 nan 0.000 0.443 31 P HA 0.176 nan 4.420 nan 0.000 0.285 31 P C 0.168 176.701 177.300 -1.279 0.000 1.259 31 P CA -0.154 61.843 63.100 -1.837 0.000 0.794 31 P CB 2.303 32.119 31.700 -3.139 0.000 0.940 32 V N 0.213 119.534 119.914 -0.988 0.000 3.497 32 V HA 0.353 4.472 4.120 -0.001 0.000 0.272 32 V C 0.552 176.265 176.094 -0.635 0.000 1.474 32 V CA 0.252 62.104 62.300 -0.746 0.000 1.025 32 V CB -0.535 31.044 31.823 -0.408 0.000 0.820 32 V HN 0.613 nan 8.190 nan 0.000 0.437 33 M N -1.335 117.984 119.600 -0.468 0.000 3.012 33 M HA 0.665 5.145 4.480 -0.001 0.000 0.272 33 M C -2.086 174.027 176.300 -0.312 0.000 1.187 33 M CA -0.588 54.550 55.300 -0.270 0.000 0.813 33 M CB 1.592 34.099 32.600 -0.154 0.000 1.626 33 M HN -0.117 nan 8.290 nan 0.000 0.507 34 F N 0.863 120.841 119.950 0.046 0.000 2.397 34 F HA 0.520 5.047 4.527 -0.001 0.000 0.331 34 F C 1.569 177.369 175.800 0.000 0.000 1.090 34 F CA 0.001 58.018 58.000 0.029 0.000 1.065 34 F CB 1.865 40.853 39.000 -0.019 0.000 1.184 34 F HN 0.782 nan 8.300 nan 0.000 0.499 35 S N 1.164 116.971 115.700 0.179 0.000 2.380 35 S HA -0.278 4.191 4.470 -0.001 0.000 0.229 35 S C 1.952 176.599 174.600 0.079 0.000 1.043 35 S CA 1.966 60.221 58.200 0.092 0.000 1.038 35 S CB -0.420 62.825 63.200 0.075 0.000 0.872 35 S HN 0.707 nan 8.310 nan 0.000 0.456 36 K N 1.259 121.717 120.400 0.097 0.000 2.442 36 K HA 0.003 4.323 4.320 -0.001 0.000 0.198 36 K C 1.288 177.924 176.600 0.060 0.000 1.042 36 K CA 1.176 57.498 56.287 0.058 0.000 0.958 36 K CB -0.164 32.355 32.500 0.032 0.000 0.766 36 K HN 0.363 nan 8.250 nan 0.000 0.474 37 E N 0.691 120.943 120.200 0.088 0.000 2.435 37 E HA 0.081 4.431 4.350 -0.001 0.000 0.195 37 E C 0.162 176.790 176.600 0.046 0.000 1.029 37 E CA 0.194 56.638 56.400 0.074 0.000 0.865 37 E CB 0.245 30.003 29.700 0.097 0.000 0.833 37 E HN 0.364 nan 8.360 nan 0.000 0.510 38 I N 1.637 122.228 120.570 0.035 0.000 2.439 38 I HA 0.209 4.378 4.170 -0.001 0.000 0.285 38 I C -1.215 174.907 176.117 0.008 0.000 1.021 38 I CA -0.689 60.622 61.300 0.018 0.000 1.091 38 I CB 0.803 38.808 38.000 0.008 0.000 1.242 38 I HN -0.160 nan 8.210 nan 0.000 0.439 39 N N 4.952 123.654 118.700 0.004 0.000 2.482 39 N HA 0.192 4.932 4.740 -0.001 0.000 0.279 39 N C -0.695 174.805 175.510 -0.016 0.000 1.182 39 N CA -0.559 52.490 53.050 -0.001 0.000 0.969 39 N CB 1.136 39.626 38.487 0.005 0.000 1.201 39 N HN 0.566 nan 8.380 nan 0.000 0.523 40 E N 0.004 120.195 120.200 -0.015 0.000 2.558 40 E HA 0.131 4.480 4.350 -0.001 0.000 0.255 40 E C 0.804 177.386 176.600 -0.031 0.000 0.968 40 E CA 0.922 57.307 56.400 -0.024 0.000 0.939 40 E CB -0.332 29.361 29.700 -0.011 0.000 0.921 40 E HN 0.729 nan 8.360 nan 0.000 0.477 41 G N 4.125 112.888 108.800 -0.062 0.000 2.203 41 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.263 41 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.263 41 G C -0.259 174.621 174.900 -0.033 0.000 1.012 41 G CA 0.613 45.678 45.100 -0.060 0.000 0.749 41 G HN 0.567 nan 8.290 nan 0.000 0.512 42 E N 0.521 120.699 120.200 -0.037 0.000 2.795 42 E HA 0.296 4.645 4.350 -0.001 0.000 0.226 42 E C -2.614 173.986 176.600 -0.000 0.000 1.088 42 E CA -1.997 54.402 56.400 -0.001 0.000 0.812 42 E CB 1.346 31.051 29.700 0.009 0.000 1.328 42 E HN 0.206 nan 8.360 nan 0.000 0.410 43 P HA -0.101 nan 4.420 nan 0.000 0.264 43 P C -0.587 176.768 177.300 0.093 0.000 1.179 43 P CA 0.455 63.592 63.100 0.061 0.000 0.763 43 P CB 0.577 32.400 31.700 0.206 0.000 0.806 44 K N 1.385 121.846 120.400 0.101 0.000 2.378 44 K HA 0.481 4.800 4.320 -0.001 0.000 0.252 44 K C -0.435 176.239 176.600 0.124 0.000 0.931 44 K CA -0.612 55.733 56.287 0.097 0.000 0.794 44 K CB 1.314 33.854 32.500 0.067 0.000 1.181 44 K HN 0.472 nan 8.250 nan 0.000 0.425 45 T N 1.313 115.937 114.554 0.116 0.000 2.928 45 T HA 0.721 5.071 4.350 -0.001 0.000 0.284 45 T C -0.096 174.673 174.700 0.115 0.000 1.008 45 T CA -0.823 61.349 62.100 0.120 0.000 1.057 45 T CB 0.751 69.684 68.868 0.108 0.000 1.018 45 T HN 0.604 nan 8.240 nan 0.000 0.493 46 L N -1.724 119.569 121.223 0.117 0.000 2.869 46 L HA 0.727 5.066 4.340 -0.001 0.000 0.265 46 L C -1.502 175.432 176.870 0.106 0.000 1.011 46 L CA -1.369 53.555 54.840 0.140 0.000 0.913 46 L CB 2.113 44.269 42.059 0.162 0.000 1.490 46 L HN 0.798 nan 8.230 nan 0.000 0.410 47 K N 1.651 122.108 120.400 0.094 0.000 2.376 47 K HA 0.757 5.077 4.320 -0.001 0.000 0.257 47 K C -2.025 174.578 176.600 0.006 0.000 0.939 47 K CA -0.682 55.622 56.287 0.027 0.000 0.809 47 K CB 2.075 34.569 32.500 -0.010 0.000 1.121 47 K HN 0.696 nan 8.250 nan 0.000 0.425 48 L N 5.823 127.018 121.223 -0.047 0.000 2.409 48 L HA 0.361 4.701 4.340 -0.001 0.000 0.272 48 L C -0.695 176.050 176.870 -0.209 0.000 0.980 48 L CA -0.268 54.496 54.840 -0.126 0.000 0.826 48 L CB 1.393 43.369 42.059 -0.139 0.000 1.268 48 L HN 0.821 nan 8.230 nan 0.000 0.407 49 L N 5.777 126.836 121.223 -0.273 0.000 3.839 49 L HA -0.141 4.199 4.340 -0.001 0.000 0.416 49 L C 1.205 177.985 176.870 -0.150 0.000 1.195 49 L CA 1.589 56.267 54.840 -0.270 0.000 0.946 49 L CB -1.736 40.124 42.059 -0.331 0.000 1.891 49 L HN 1.172 nan 8.230 nan 0.000 0.963 50 G N -2.032 106.704 108.800 -0.106 0.000 2.179 50 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.260 50 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.260 50 G C 0.279 175.163 174.900 -0.027 0.000 0.977 50 G CA 0.415 45.485 45.100 -0.051 0.000 0.641 50 G HN 0.522 nan 8.290 nan 0.000 0.533 51 E N 0.965 121.141 120.200 -0.040 0.000 2.175 51 E HA 0.345 4.694 4.350 -0.001 0.000 0.278 51 E C -0.432 176.177 176.600 0.016 0.000 0.969 51 E CA -0.854 55.547 56.400 0.001 0.000 0.796 51 E CB 0.697 30.401 29.700 0.008 0.000 1.104 51 E HN 0.211 nan 8.360 nan 0.000 0.395 52 N N 3.394 122.118 118.700 0.041 0.000 2.470 52 N HA 0.229 4.969 4.740 -0.001 0.000 0.268 52 N C -0.634 174.925 175.510 0.081 0.000 1.136 52 N CA 0.204 53.287 53.050 0.056 0.000 0.961 52 N CB 0.754 39.275 38.487 0.057 0.000 1.067 52 N HN 0.326 nan 8.380 nan 0.000 0.468 53 L N 1.600 122.880 121.223 0.094 0.000 2.333 53 L HA 0.608 4.947 4.340 -0.001 0.000 0.263 53 L C -0.328 176.635 176.870 0.155 0.000 1.014 53 L CA -0.871 54.048 54.840 0.132 0.000 0.820 53 L CB 1.957 44.095 42.059 0.131 0.000 1.352 53 L HN 0.169 nan 8.230 nan 0.000 0.421 54 L N 1.709 123.057 121.223 0.208 0.000 2.385 54 L HA 0.669 5.008 4.340 -0.001 0.000 0.273 54 L C -1.155 175.943 176.870 0.380 0.000 0.990 54 L CA -0.720 54.293 54.840 0.288 0.000 0.821 54 L CB 2.440 44.701 42.059 0.338 0.000 1.279 54 L HN 0.262 nan 8.230 nan 0.000 0.412 55 V N 2.710 122.792 119.914 0.280 0.000 2.604 55 V HA 0.561 4.680 4.120 -0.001 0.000 0.305 55 V C -0.642 175.470 176.094 0.029 0.000 1.043 55 V CA -0.702 61.718 62.300 0.200 0.000 0.888 55 V CB 2.044 33.937 31.823 0.117 0.000 0.995 55 V HN 0.709 nan 8.190 nan 0.000 0.429 56 N N 2.687 121.282 118.700 -0.174 0.000 2.321 56 N HA 0.523 5.262 4.740 -0.001 0.000 0.290 56 N C -1.105 174.272 175.510 -0.222 0.000 1.212 56 N CA -0.844 51.947 53.050 -0.432 0.000 0.767 56 N CB 2.726 40.394 38.487 -1.366 0.000 1.494 56 N HN 0.684 nan 8.380 nan 0.000 0.479 57 R N 2.894 123.291 120.500 -0.172 0.000 2.360 57 R HA 0.536 4.876 4.340 -0.001 0.000 0.318 57 R C -1.060 175.206 176.300 -0.056 0.000 0.950 57 R CA -0.407 55.655 56.100 -0.063 0.000 0.837 57 R CB 0.301 30.574 30.300 -0.044 0.000 1.165 57 R HN 0.586 nan 8.270 nan 0.000 0.458 58 I N 4.473 125.074 120.570 0.052 0.000 2.410 58 I HA 0.186 4.355 4.170 -0.001 0.000 0.286 58 I C -0.471 175.709 176.117 0.105 0.000 1.009 58 I CA -0.675 60.650 61.300 0.042 0.000 1.111 58 I CB 1.968 39.957 38.000 -0.017 0.000 1.262 58 I HN 0.718 nan 8.210 nan 0.000 0.443 59 D N 5.349 125.778 120.400 0.049 0.000 2.723 59 D HA -0.188 4.451 4.640 -0.001 0.000 0.236 59 D C 1.183 177.509 176.300 0.043 0.000 1.138 59 D CA 1.645 55.673 54.000 0.048 0.000 0.676 59 D CB -0.856 39.983 40.800 0.065 0.000 1.069 59 D HN 1.158 nan 8.370 nan 0.000 0.430 60 G N -0.358 108.457 108.800 0.025 0.000 2.284 60 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.261 60 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.261 60 G C 0.415 175.309 174.900 -0.009 0.000 0.997 60 G CA 0.937 46.041 45.100 0.007 0.000 0.621 60 G HN 0.636 nan 8.290 nan 0.000 0.534 61 K N 0.647 121.046 120.400 -0.001 0.000 2.130 61 K HA 0.682 5.001 4.320 -0.001 0.000 0.268 61 K C 0.449 176.927 176.600 -0.203 0.000 0.983 61 K CA -0.867 55.355 56.287 -0.108 0.000 0.893 61 K CB 0.451 32.871 32.500 -0.133 0.000 1.066 61 K HN 0.180 nan 8.250 nan 0.000 0.450 62 L N 4.525 125.584 121.223 -0.273 0.000 2.350 62 L HA 0.322 4.661 4.340 -0.001 0.000 0.275 62 L C -0.857 175.757 176.870 -0.425 0.000 1.099 62 L CA -0.621 54.089 54.840 -0.217 0.000 0.808 62 L CB 0.435 42.444 42.059 -0.083 0.000 1.149 62 L HN 0.641 nan 8.230 nan 0.000 0.442 63 Y N 1.175 121.503 120.300 0.048 0.000 2.512 63 Y HA 0.433 4.982 4.550 -0.001 0.000 0.348 63 Y C -0.283 175.777 175.900 0.266 0.000 0.990 63 Y CA -0.636 57.567 58.100 0.172 0.000 1.033 63 Y CB 2.117 40.715 38.460 0.230 0.000 1.259 63 Y HN 0.479 nan 8.280 nan 0.000 0.461 64 C N 5.216 124.790 119.300 0.457 0.000 2.431 64 C HA 0.835 5.295 4.460 -0.001 0.000 0.321 64 C C -1.282 173.921 174.990 0.356 0.000 1.202 64 C CA -0.687 58.576 59.018 0.408 0.000 1.398 64 C CB -0.740 27.190 27.740 0.316 0.000 2.047 64 C HN 0.839 nan 8.230 nan 0.000 0.465 65 L N 4.421 125.833 121.223 0.314 0.000 2.354 65 L HA 0.529 4.868 4.340 -0.001 0.000 0.269 65 L C -0.330 176.585 176.870 0.076 0.000 1.005 65 L CA -0.697 54.190 54.840 0.079 0.000 0.819 65 L CB 1.877 43.827 42.059 -0.181 0.000 1.311 65 L HN 0.649 nan 8.230 nan 0.000 0.423 66 K N 1.012 121.415 120.400 0.006 0.000 2.451 66 K HA -0.044 4.276 4.320 -0.001 0.000 0.280 66 K C -0.030 176.559 176.600 -0.018 0.000 1.020 66 K CA -0.012 56.301 56.287 0.045 0.000 1.008 66 K CB 0.472 32.975 32.500 0.005 0.000 0.917 66 K HN 0.369 nan 8.250 nan 0.000 0.478 67 D N 4.268 124.691 120.400 0.038 0.000 2.845 67 D HA 0.091 4.731 4.640 -0.001 0.000 0.235 67 D C -1.002 175.312 176.300 0.024 0.000 1.158 67 D CA 0.061 54.083 54.000 0.036 0.000 0.990 67 D CB -0.268 40.584 40.800 0.086 0.000 1.094 67 D HN 0.500 nan 8.370 nan 0.000 0.486 68 R N 1.879 122.361 120.500 -0.031 0.000 2.585 68 R HA 0.227 4.566 4.340 -0.001 0.000 0.288 68 R C -1.304 174.946 176.300 -0.085 0.000 1.194 68 R CA -0.683 55.402 56.100 -0.026 0.000 1.006 68 R CB 0.335 30.629 30.300 -0.009 0.000 1.229 68 R HN 0.233 nan 8.270 nan 0.000 0.412 69 C N 5.292 124.554 119.300 -0.064 0.000 2.657 69 C HA 0.142 4.601 4.460 -0.001 0.000 0.420 69 C C 2.011 176.964 174.990 -0.062 0.000 1.323 69 C CA -0.285 58.697 59.018 -0.060 0.000 1.894 69 C CB -0.389 27.314 27.740 -0.061 0.000 2.681 69 C HN 0.990 nan 8.230 nan 0.000 0.613 70 L N 3.967 125.207 121.223 0.028 0.000 2.201 70 L HA -0.092 4.247 4.340 -0.001 0.000 0.212 70 L C 2.459 179.271 176.870 -0.097 0.000 1.105 70 L CA 1.420 56.292 54.840 0.052 0.000 0.775 70 L CB -0.872 41.370 42.059 0.305 0.000 0.913 70 L HN 0.866 nan 8.230 nan 0.000 0.440 71 H N 0.673 119.383 119.070 -0.599 0.000 2.300 71 H HA -0.043 4.512 4.556 -0.001 0.000 0.302 71 H C 1.242 176.292 175.328 -0.462 0.000 1.049 71 H CA 0.979 56.478 56.048 -0.914 0.000 1.254 71 H CB 0.434 29.184 29.762 -1.688 0.000 1.396 71 H HN 0.051 nan 8.280 nan 0.000 0.518 72 R N -0.141 120.018 120.500 -0.568 0.000 2.507 72 R HA 0.150 4.489 4.340 -0.001 0.000 0.298 72 R C 0.844 177.048 176.300 -0.160 0.000 0.999 72 R CA 0.482 56.333 56.100 -0.415 0.000 1.082 72 R CB 0.515 30.546 30.300 -0.448 0.000 1.246 72 R HN 0.737 nan 8.270 nan 0.000 0.553 73 G N 1.277 110.002 108.800 -0.125 0.000 2.168 73 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.257 73 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.257 73 G C 0.441 175.346 174.900 0.009 0.000 0.997 73 G CA 0.587 45.659 45.100 -0.048 0.000 0.708 73 G HN 0.301 nan 8.290 nan 0.000 0.520 74 V N -2.795 117.136 119.914 0.028 0.000 3.003 74 V HA 0.645 4.764 4.120 -0.001 0.000 0.305 74 V C 0.574 176.752 176.094 0.140 0.000 1.078 74 V CA -0.750 61.629 62.300 0.132 0.000 1.083 74 V CB 1.242 33.192 31.823 0.211 0.000 1.039 74 V HN 0.351 nan 8.190 nan 0.000 0.481 75 Q N 1.458 121.388 119.800 0.215 0.000 2.288 75 Q HA 0.390 4.730 4.340 -0.001 0.000 0.258 75 Q C 0.858 177.057 176.000 0.331 0.000 0.957 75 Q CA -0.295 55.623 55.803 0.193 0.000 0.919 75 Q CB 1.529 30.359 28.738 0.154 0.000 1.185 75 Q HN 0.769 nan 8.270 nan 0.000 0.408 76 L N 1.420 122.782 121.223 0.231 0.000 2.131 76 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 76 L C 2.269 179.362 176.870 0.371 0.000 1.092 76 L CA 1.331 56.349 54.840 0.296 0.000 0.759 76 L CB -0.523 41.626 42.059 0.149 0.000 0.903 76 L HN 0.677 nan 8.230 nan 0.000 0.435 77 S N -0.871 114.974 115.700 0.242 0.000 2.500 77 S HA -0.103 4.366 4.470 -0.001 0.000 0.239 77 S C 1.863 176.524 174.600 0.101 0.000 0.989 77 S CA 0.793 59.098 58.200 0.176 0.000 0.951 77 S CB -0.719 62.564 63.200 0.139 0.000 0.759 77 S HN 0.198 nan 8.310 nan 0.000 0.523 78 V N 1.161 121.126 119.914 0.084 0.000 2.469 78 V HA -0.002 4.117 4.120 -0.001 0.000 0.251 78 V C 1.316 177.231 176.094 -0.299 0.000 1.064 78 V CA 1.833 64.034 62.300 -0.165 0.000 1.066 78 V CB -0.731 30.876 31.823 -0.360 0.000 0.667 78 V HN 0.651 nan 8.190 nan 0.000 0.461 79 K N 0.103 120.366 120.400 -0.228 0.000 2.790 79 K HA 0.323 4.642 4.320 -0.001 0.000 0.253 79 K C -1.234 175.462 176.600 0.160 0.000 1.082 79 K CA -0.348 55.864 56.287 -0.124 0.000 1.067 79 K CB 1.579 33.888 32.500 -0.317 0.000 1.284 79 K HN 0.035 nan 8.250 nan 0.000 0.529 80 V N 3.157 123.160 119.914 0.148 0.000 2.585 80 V HA 0.077 4.196 4.120 -0.001 0.000 0.296 80 V C 0.161 176.371 176.094 0.193 0.000 1.035 80 V CA 0.399 62.821 62.300 0.204 0.000 1.084 80 V CB 0.987 32.921 31.823 0.186 0.000 0.953 80 V HN 0.697 nan 8.190 nan 0.000 0.483 81 E N 3.175 123.506 120.200 0.218 0.000 2.675 81 E HA 0.273 4.623 4.350 -0.001 0.000 0.236 81 E C -1.352 175.361 176.600 0.187 0.000 1.059 81 E CA -0.400 56.111 56.400 0.185 0.000 0.775 81 E CB 1.310 31.122 29.700 0.187 0.000 1.356 81 E HN 0.678 nan 8.360 nan 0.000 0.403 82 C N 3.060 122.476 119.300 0.194 0.000 2.168 82 C HA 0.197 4.656 4.460 -0.001 0.000 0.333 82 C C 1.552 176.633 174.990 0.152 0.000 1.106 82 C CA -0.472 58.678 59.018 0.220 0.000 1.574 82 C CB -0.595 27.301 27.740 0.259 0.000 2.055 82 C HN 0.651 nan 8.230 nan 0.000 0.473 83 K N 0.997 121.475 120.400 0.130 0.000 2.365 83 K HA 0.020 4.340 4.320 -0.001 0.000 0.197 83 K C 0.978 177.627 176.600 0.081 0.000 1.042 83 K CA 0.689 57.032 56.287 0.093 0.000 0.987 83 K CB 0.189 32.735 32.500 0.077 0.000 0.779 83 K HN 0.792 nan 8.250 nan 0.000 0.484 84 T N -3.117 111.495 114.554 0.097 0.000 2.883 84 T HA 0.247 4.596 4.350 -0.001 0.000 0.301 84 T C 0.544 175.306 174.700 0.103 0.000 1.158 84 T CA -1.004 61.144 62.100 0.080 0.000 1.007 84 T CB 2.468 71.374 68.868 0.063 0.000 1.186 84 T HN -0.131 nan 8.240 nan 0.000 0.499 85 K N 0.672 121.116 120.400 0.072 0.000 2.113 85 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 85 K C 1.857 178.505 176.600 0.079 0.000 1.047 85 K CA 1.963 58.285 56.287 0.059 0.000 0.928 85 K CB -0.339 32.179 32.500 0.031 0.000 0.716 85 K HN 0.712 nan 8.250 nan 0.000 0.446 86 S N -0.818 114.944 115.700 0.103 0.000 2.577 86 S HA 0.032 4.502 4.470 -0.001 0.000 0.219 86 S C 0.360 175.128 174.600 0.280 0.000 0.962 86 S CA -0.049 58.232 58.200 0.136 0.000 0.921 86 S CB 0.117 63.348 63.200 0.053 0.000 0.789 86 S HN 0.346 nan 8.310 nan 0.000 0.497 87 T N -1.028 113.708 114.554 0.303 0.000 2.838 87 T HA 0.747 5.097 4.350 -0.001 0.000 0.292 87 T C -0.970 173.868 174.700 0.229 0.000 1.113 87 T CA -0.940 61.274 62.100 0.189 0.000 1.008 87 T CB 1.620 70.531 68.868 0.072 0.000 1.259 87 T HN 0.316 nan 8.240 nan 0.000 0.520 88 I N 0.546 121.121 120.570 0.007 0.000 2.619 88 I HA 0.562 4.732 4.170 -0.001 0.000 0.292 88 I C -1.278 174.890 176.117 0.085 0.000 1.100 88 I CA -0.498 60.847 61.300 0.075 0.000 1.043 88 I CB 2.232 40.165 38.000 -0.112 0.000 1.239 88 I HN 0.825 nan 8.210 nan 0.000 0.420 89 T N 6.522 121.150 114.554 0.122 0.000 2.779 89 T HA 0.199 4.549 4.350 -0.001 0.000 0.280 89 T C -0.463 174.322 174.700 0.141 0.000 0.987 89 T CA -0.205 61.958 62.100 0.105 0.000 0.966 89 T CB 0.920 69.842 68.868 0.090 0.000 0.933 89 T HN 0.683 nan 8.240 nan 0.000 0.442 90 C N 6.293 125.667 119.300 0.124 0.000 2.642 90 C HA 0.113 4.573 4.460 -0.001 0.000 0.420 90 C C 2.090 177.068 174.990 -0.020 0.000 1.349 90 C CA -0.637 58.392 59.018 0.018 0.000 1.821 90 C CB -0.749 26.966 27.740 -0.042 0.000 2.637 90 C HN 1.048 nan 8.230 nan 0.000 0.605 91 W N 4.860 126.231 121.300 0.118 0.000 2.595 91 W HA -0.058 4.602 4.660 -0.001 0.000 0.257 91 W C 1.353 177.926 176.519 0.090 0.000 1.267 91 W CA 0.354 57.746 57.345 0.079 0.000 1.300 91 W CB -1.176 28.302 29.460 0.030 0.000 1.120 91 W HN 0.819 nan 8.180 nan 0.000 0.618 92 Y N 2.140 121.949 120.300 -0.819 0.000 2.134 92 Y HA -0.073 4.477 4.550 -0.001 0.000 0.283 92 Y C 1.493 177.029 175.900 -0.606 0.000 1.108 92 Y CA 1.643 59.237 58.100 -0.843 0.000 1.096 92 Y CB -0.963 36.727 38.460 -1.284 0.000 1.005 92 Y HN -0.026 nan 8.280 nan 0.000 0.487 93 H N -0.987 118.052 119.070 -0.052 0.000 2.567 93 H HA 0.537 5.092 4.556 -0.001 0.000 0.267 93 H C 0.856 176.246 175.328 0.103 0.000 1.148 93 H CA 0.270 56.313 56.048 -0.009 0.000 1.031 93 H CB 0.225 29.922 29.762 -0.108 0.000 1.691 93 H HN 0.312 nan 8.280 nan 0.000 0.588 94 A N -0.336 122.573 122.820 0.148 0.000 2.860 94 A HA -0.233 4.086 4.320 -0.001 0.000 0.267 94 A C -0.262 177.423 177.584 0.168 0.000 1.421 94 A CA 0.299 52.419 52.037 0.137 0.000 0.831 94 A CB -2.452 16.608 19.000 0.100 0.000 1.041 94 A HN 0.428 nan 8.150 nan 0.000 0.623 95 W N 0.248 121.452 121.300 -0.161 0.000 2.251 95 W HA 0.471 5.131 4.660 -0.000 0.000 0.327 95 W C 0.666 176.891 176.519 -0.490 0.000 1.361 95 W CA 1.005 58.142 57.345 -0.346 0.000 1.234 95 W CB 0.271 29.518 29.460 -0.354 0.000 1.212 95 W HN 0.314 nan 8.180 nan 0.000 0.557 96 T N 4.682 118.996 114.554 -0.402 0.000 2.807 96 T HA 0.492 4.841 4.350 -0.001 0.000 0.279 96 T C -1.131 173.261 174.700 -0.514 0.000 0.993 96 T CA -0.441 61.450 62.100 -0.350 0.000 0.970 96 T CB 0.647 69.421 68.868 -0.158 0.000 0.950 96 T HN 0.042 nan 8.240 nan 0.000 0.441 97 Y N 0.853 121.103 120.300 -0.085 0.000 2.509 97 Y HA 0.560 5.110 4.550 -0.001 0.000 0.341 97 Y C 0.792 176.578 175.900 -0.190 0.000 1.038 97 Y CA -1.419 56.600 58.100 -0.136 0.000 1.089 97 Y CB 1.377 39.731 38.460 -0.178 0.000 1.241 97 Y HN 0.291 nan 8.280 nan 0.000 0.468 98 R N 1.062 121.575 120.500 0.022 0.000 2.297 98 R HA 0.067 4.407 4.340 -0.001 0.000 0.308 98 R C -0.173 176.102 176.300 -0.041 0.000 1.029 98 R CA -0.344 55.751 56.100 -0.009 0.000 0.929 98 R CB 0.717 31.026 30.300 0.014 0.000 1.046 98 R HN 0.904 nan 8.270 nan 0.000 0.461 99 W N 1.437 122.700 121.300 -0.062 0.000 2.374 99 W HA -0.168 4.491 4.660 -0.001 0.000 0.288 99 W C 2.098 178.530 176.519 -0.145 0.000 1.218 99 W CA 0.971 58.248 57.345 -0.113 0.000 1.245 99 W CB 0.077 29.384 29.460 -0.255 0.000 1.126 99 W HN 0.711 nan 8.180 nan 0.000 0.545 100 E N 0.546 120.738 120.200 -0.012 0.000 2.077 100 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 100 E C 1.025 177.712 176.600 0.145 0.000 0.989 100 E CA 1.807 58.235 56.400 0.047 0.000 0.800 100 E CB -0.104 29.602 29.700 0.010 0.000 0.746 100 E HN 0.340 nan 8.360 nan 0.000 0.452 101 D N -2.852 117.599 120.400 0.085 0.000 2.538 101 D HA 0.136 4.776 4.640 -0.001 0.000 0.241 101 D C 1.032 177.353 176.300 0.036 0.000 1.297 101 D CA 0.511 54.551 54.000 0.067 0.000 0.804 101 D CB 0.240 41.070 40.800 0.051 0.000 1.122 101 D HN 0.273 nan 8.370 nan 0.000 0.519 102 G N 0.380 109.196 108.800 0.026 0.000 2.196 102 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.268 102 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.268 102 G C 0.359 175.311 174.900 0.086 0.000 0.975 102 G CA 0.469 45.569 45.100 -0.000 0.000 0.648 102 G HN 0.447 nan 8.290 nan 0.000 0.538 103 V N 1.154 121.109 119.914 0.069 0.000 2.673 103 V HA 0.270 4.390 4.120 -0.001 0.000 0.303 103 V C 1.099 177.240 176.094 0.079 0.000 1.046 103 V CA 0.118 62.457 62.300 0.066 0.000 1.126 103 V CB 1.456 33.289 31.823 0.017 0.000 0.934 103 V HN 0.487 nan 8.190 nan 0.000 0.487 104 L N 7.260 128.510 121.223 0.045 0.000 2.454 104 L HA 0.174 4.513 4.340 -0.001 0.000 0.284 104 L C 1.088 177.844 176.870 -0.190 0.000 1.139 104 L CA 0.270 55.019 54.840 -0.151 0.000 0.911 104 L CB 0.028 41.968 42.059 -0.197 0.000 1.262 104 L HN 0.944 nan 8.230 nan 0.000 0.453 105 C N 1.179 120.371 119.300 -0.179 0.000 2.634 105 C HA 0.446 4.906 4.460 -0.001 0.000 0.268 105 C C 0.325 175.213 174.990 -0.170 0.000 1.322 105 C CA -0.403 58.530 59.018 -0.142 0.000 1.737 105 C CB -0.659 27.029 27.740 -0.086 0.000 1.976 105 C HN 0.765 nan 8.230 nan 0.000 0.547 106 D N -0.403 119.858 120.400 -0.231 0.000 2.623 106 D HA 0.480 5.119 4.640 -0.001 0.000 0.241 106 D C -1.441 174.684 176.300 -0.293 0.000 1.241 106 D CA -0.219 53.651 54.000 -0.218 0.000 0.788 106 D CB 1.901 42.619 40.800 -0.138 0.000 1.413 106 D HN 0.217 nan 8.370 nan 0.000 0.429 107 I N 2.491 122.902 120.570 -0.264 0.000 2.560 107 I HA 0.050 4.219 4.170 -0.001 0.000 0.278 107 I C 0.854 176.893 176.117 -0.129 0.000 1.089 107 I CA -0.448 60.691 61.300 -0.269 0.000 1.086 107 I CB 1.829 39.547 38.000 -0.471 0.000 1.202 107 I HN 0.164 nan 8.210 nan 0.000 0.471 108 L N 3.668 124.858 121.223 -0.056 0.000 2.129 108 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 108 L C 2.659 179.527 176.870 -0.004 0.000 1.087 108 L CA 2.325 57.153 54.840 -0.020 0.000 0.757 108 L CB -0.961 41.106 42.059 0.012 0.000 0.896 108 L HN 0.739 nan 8.230 nan 0.000 0.434 109 T N -4.146 110.421 114.554 0.021 0.000 3.118 109 T HA -0.066 4.284 4.350 -0.001 0.000 0.260 109 T C 0.863 175.562 174.700 -0.001 0.000 1.139 109 T CA 0.534 62.656 62.100 0.036 0.000 1.085 109 T CB -0.461 68.464 68.868 0.095 0.000 0.934 109 T HN 0.451 nan 8.240 nan 0.000 0.518 110 N N 0.883 119.554 118.700 -0.048 0.000 2.976 110 N HA 0.156 4.896 4.740 -0.001 0.000 0.220 110 N C -2.634 172.808 175.510 -0.113 0.000 1.428 110 N CA -1.126 51.880 53.050 -0.073 0.000 0.748 110 N CB 1.521 39.959 38.487 -0.082 0.000 1.484 110 N HN -0.084 nan 8.380 nan 0.000 0.578 111 P HA -0.079 nan 4.420 nan 0.000 0.231 111 P C 0.901 178.139 177.300 -0.104 0.000 1.158 111 P CA 1.120 64.160 63.100 -0.100 0.000 0.763 111 P CB 0.034 31.693 31.700 -0.069 0.000 0.805 112 T N -5.061 109.435 114.554 -0.097 0.000 3.105 112 T HA 0.143 4.493 4.350 -0.001 0.000 0.253 112 T C 0.781 175.414 174.700 -0.112 0.000 1.047 112 T CA -0.345 61.701 62.100 -0.091 0.000 0.944 112 T CB -0.605 68.224 68.868 -0.066 0.000 1.016 112 T HN -0.046 nan 8.240 nan 0.000 0.544 113 S N 0.742 116.351 115.700 -0.152 0.000 2.549 113 S HA 0.480 4.949 4.470 -0.001 0.000 0.286 113 S C 1.632 176.123 174.600 -0.183 0.000 1.314 113 S CA -0.011 58.079 58.200 -0.184 0.000 1.062 113 S CB 0.357 63.388 63.200 -0.280 0.000 0.865 113 S HN 0.582 nan 8.310 nan 0.000 0.498 114 A N 4.559 127.289 122.820 -0.150 0.000 2.168 114 A HA -0.006 4.313 4.320 -0.001 0.000 0.215 114 A C 2.074 179.561 177.584 -0.161 0.000 1.152 114 A CA 0.644 52.604 52.037 -0.129 0.000 0.716 114 A CB -0.282 18.664 19.000 -0.090 0.000 0.794 114 A HN 0.852 nan 8.150 nan 0.000 0.465 115 Q N -0.244 119.413 119.800 -0.238 0.000 2.245 115 Q HA 0.086 4.425 4.340 -0.001 0.000 0.201 115 Q C 0.447 176.254 176.000 -0.322 0.000 0.955 115 Q CA 0.320 55.945 55.803 -0.297 0.000 0.870 115 Q CB -0.253 28.192 28.738 -0.489 0.000 0.945 115 Q HN 0.697 nan 8.270 nan 0.000 0.461 116 I N 1.127 121.497 120.570 -0.332 0.000 2.741 116 I HA -0.104 4.066 4.170 -0.001 0.000 0.288 116 I C 1.279 177.284 176.117 -0.187 0.000 1.192 116 I CA 1.051 62.178 61.300 -0.289 0.000 1.426 116 I CB 0.094 37.941 38.000 -0.255 0.000 1.367 116 I HN 0.391 nan 8.210 nan 0.000 0.563 117 G N 5.032 113.736 108.800 -0.160 0.000 2.184 117 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.264 117 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.264 117 G C 0.995 175.847 174.900 -0.079 0.000 0.975 117 G CA 0.537 45.577 45.100 -0.101 0.000 0.642 117 G HN 0.653 nan 8.290 nan 0.000 0.536 118 R N -0.154 120.289 120.500 -0.096 0.000 2.508 118 R HA 0.355 4.695 4.340 -0.001 0.000 0.300 118 R C 0.483 176.760 176.300 -0.039 0.000 0.970 118 R CA 0.359 56.420 56.100 -0.066 0.000 1.102 118 R CB 0.239 30.492 30.300 -0.078 0.000 1.246 118 R HN 0.385 nan 8.270 nan 0.000 0.539 119 Q N -0.093 119.689 119.800 -0.031 0.000 2.456 119 Q HA 0.369 4.709 4.340 -0.001 0.000 0.283 119 Q C -1.532 174.508 176.000 0.067 0.000 1.084 119 Q CA -0.753 55.070 55.803 0.034 0.000 0.801 119 Q CB 2.533 31.319 28.738 0.080 0.000 1.434 119 Q HN 0.031 nan 8.270 nan 0.000 0.419 120 K N 1.497 121.948 120.400 0.086 0.000 2.535 120 K HA 0.371 4.691 4.320 -0.001 0.000 0.250 120 K C -1.301 175.324 176.600 0.043 0.000 0.948 120 K CA -0.699 55.632 56.287 0.074 0.000 0.796 120 K CB 1.677 34.192 32.500 0.025 0.000 1.216 120 K HN 0.481 nan 8.250 nan 0.000 0.432 121 L N 3.444 124.666 121.223 -0.001 0.000 2.397 121 L HA 0.323 4.663 4.340 -0.001 0.000 0.271 121 L C -0.264 176.510 176.870 -0.159 0.000 1.148 121 L CA 0.056 54.788 54.840 -0.181 0.000 0.825 121 L CB 0.683 42.411 42.059 -0.551 0.000 1.117 121 L HN 0.555 nan 8.230 nan 0.000 0.456 122 K N 2.486 122.783 120.400 -0.172 0.000 2.484 122 K HA 0.231 4.550 4.320 -0.001 0.000 0.280 122 K C -0.543 175.882 176.600 -0.292 0.000 1.013 122 K CA 0.571 56.714 56.287 -0.241 0.000 1.029 122 K CB 0.103 32.448 32.500 -0.259 0.000 0.902 122 K HN 0.841 nan 8.250 nan 0.000 0.481 123 T N 1.220 115.577 114.554 -0.328 0.000 2.908 123 T HA 0.558 4.908 4.350 -0.001 0.000 0.290 123 T C -1.020 173.455 174.700 -0.376 0.000 1.034 123 T CA -0.750 61.227 62.100 -0.206 0.000 1.010 123 T CB 0.693 69.547 68.868 -0.024 0.000 1.068 123 T HN 0.333 nan 8.240 nan 0.000 0.481 124 Y N 0.499 120.851 120.300 0.087 0.000 2.462 124 Y HA 0.548 5.097 4.550 -0.001 0.000 0.346 124 Y C -2.522 173.433 175.900 0.091 0.000 0.976 124 Y CA -2.549 55.590 58.100 0.065 0.000 1.044 124 Y CB 1.939 40.418 38.460 0.032 0.000 1.230 124 Y HN 0.518 nan 8.280 nan 0.000 0.455 125 P HA 0.185 nan 4.420 nan 0.000 0.269 125 P C -1.217 176.239 177.300 0.261 0.000 1.209 125 P CA 0.002 63.210 63.100 0.180 0.000 0.776 125 P CB 0.684 32.408 31.700 0.039 0.000 0.876 126 V N 3.085 123.183 119.914 0.307 0.000 2.686 126 V HA 0.483 4.602 4.120 -0.001 0.000 0.306 126 V C -0.400 175.866 176.094 0.287 0.000 1.065 126 V CA -0.489 62.010 62.300 0.330 0.000 0.894 126 V CB 1.760 33.682 31.823 0.165 0.000 1.004 126 V HN 0.481 nan 8.190 nan 0.000 0.424 127 Q N 2.354 122.331 119.800 0.295 0.000 2.331 127 Q HA 0.519 4.859 4.340 -0.001 0.000 0.272 127 Q C -1.286 174.747 176.000 0.056 0.000 1.062 127 Q CA -0.632 55.204 55.803 0.054 0.000 0.806 127 Q CB 2.841 31.444 28.738 -0.226 0.000 1.312 127 Q HN 0.826 nan 8.270 nan 0.000 0.431 128 E N 1.125 121.332 120.200 0.012 0.000 2.175 128 E HA 0.700 5.050 4.350 -0.001 0.000 0.278 128 E C -1.359 175.253 176.600 0.020 0.000 0.969 128 E CA -0.583 55.846 56.400 0.047 0.000 0.796 128 E CB 1.847 31.558 29.700 0.018 0.000 1.104 128 E HN 0.554 nan 8.360 nan 0.000 0.395 129 A N 3.190 126.072 122.820 0.103 0.000 2.488 129 A HA 0.385 4.704 4.320 -0.001 0.000 0.295 129 A C -0.545 177.106 177.584 0.112 0.000 1.045 129 A CA -0.821 51.239 52.037 0.040 0.000 0.703 129 A CB 0.897 19.854 19.000 -0.073 0.000 1.271 129 A HN 0.487 nan 8.150 nan 0.000 0.400 130 K N 0.989 121.379 120.400 -0.016 0.000 3.069 130 K HA -0.216 4.103 4.320 -0.001 0.000 0.267 130 K C 0.978 177.624 176.600 0.077 0.000 1.082 130 K CA 1.660 57.916 56.287 -0.052 0.000 0.782 130 K CB -1.974 30.364 32.500 -0.269 0.000 1.230 130 K HN 2.606 nan 8.250 nan 0.000 0.488 131 G N -1.496 107.359 108.800 0.092 0.000 2.155 131 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.257 131 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.257 131 G C 0.333 175.388 174.900 0.258 0.000 0.983 131 G CA 0.396 45.583 45.100 0.145 0.000 0.676 131 G HN 0.459 nan 8.290 nan 0.000 0.528 132 C N -0.158 119.269 119.300 0.212 0.000 2.435 132 C HA 0.713 5.172 4.460 -0.001 0.000 0.333 132 C C 0.640 175.588 174.990 -0.070 0.000 1.202 132 C CA -0.907 58.145 59.018 0.057 0.000 1.830 132 C CB 1.786 29.537 27.740 0.019 0.000 2.326 132 C HN 0.363 nan 8.230 nan 0.000 0.507 133 V N 3.125 122.867 119.914 -0.287 0.000 2.350 133 V HA 0.407 4.527 4.120 -0.001 0.000 0.276 133 V C -0.591 175.269 176.094 -0.389 0.000 1.028 133 V CA -0.020 62.162 62.300 -0.196 0.000 0.860 133 V CB 0.263 31.999 31.823 -0.144 0.000 0.990 133 V HN 0.668 nan 8.190 nan 0.000 0.453 134 F N 4.991 124.860 119.950 -0.136 0.000 2.443 134 F HA 0.645 5.172 4.527 -0.001 0.000 0.335 134 F C 0.216 176.178 175.800 0.271 0.000 1.104 134 F CA -0.654 57.327 58.000 -0.032 0.000 1.013 134 F CB 1.562 40.522 39.000 -0.067 0.000 1.136 134 F HN 0.241 nan 8.300 nan 0.000 0.470 135 I N 3.047 123.868 120.570 0.418 0.000 2.433 135 I HA 0.173 4.343 4.170 -0.001 0.000 0.292 135 I C -1.228 175.001 176.117 0.187 0.000 1.001 135 I CA -1.096 60.386 61.300 0.303 0.000 1.119 135 I CB 1.803 39.860 38.000 0.095 0.000 1.289 135 I HN 0.487 nan 8.210 nan 0.000 0.438 136 Y N 7.357 127.434 120.300 -0.372 0.000 2.600 136 Y HA 0.227 4.777 4.550 -0.001 0.000 0.351 136 Y C -0.267 175.428 175.900 -0.341 0.000 1.042 136 Y CA -0.569 57.058 58.100 -0.789 0.000 1.333 136 Y CB 0.491 38.056 38.460 -1.492 0.000 1.172 136 Y HN 0.366 nan 8.280 nan 0.000 0.517 137 L N 7.274 128.161 121.223 -0.560 0.000 2.384 137 L HA 0.465 4.805 4.340 -0.001 0.000 0.258 137 L C 0.159 176.639 176.870 -0.650 0.000 1.266 137 L CA 0.582 55.011 54.840 -0.684 0.000 1.162 137 L CB -1.114 40.675 42.059 -0.450 0.000 1.375 137 L HN 0.903 nan 8.230 nan 0.000 0.420 138 G N 3.189 111.659 108.800 -0.551 0.000 2.548 138 G HA2 0.378 4.338 3.960 -0.001 0.000 0.301 138 G HA3 0.378 4.338 3.960 -0.001 0.000 0.301 138 G C -1.705 173.225 174.900 0.050 0.000 1.349 138 G CA -0.617 44.223 45.100 -0.433 0.000 0.792 138 G HN 0.303 nan 8.290 nan 0.000 0.481 139 D N -0.261 120.197 120.400 0.098 0.000 2.252 139 D HA 0.622 5.261 4.640 -0.001 0.000 0.245 139 D C 0.814 177.212 176.300 0.163 0.000 1.009 139 D CA 0.988 55.068 54.000 0.134 0.000 0.870 139 D CB 1.785 42.638 40.800 0.089 0.000 1.251 139 D HN 1.340 nan 8.370 nan 0.000 0.460 140 G N 1.590 110.453 108.800 0.104 0.000 2.741 140 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.222 140 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.222 140 G C -0.768 174.157 174.900 0.042 0.000 1.364 140 G CA -0.828 44.311 45.100 0.065 0.000 0.866 140 G HN 0.546 nan 8.290 nan 0.000 0.555 141 D N 2.440 122.835 120.400 -0.009 0.000 2.450 141 D HA 0.334 4.973 4.640 -0.001 0.000 0.247 141 D C -1.204 174.978 176.300 -0.196 0.000 1.162 141 D CA 0.173 54.133 54.000 -0.067 0.000 0.879 141 D CB 0.918 41.693 40.800 -0.042 0.000 1.163 141 D HN 0.413 nan 8.370 nan 0.000 0.472 142 P HA 0.245 nan 4.420 nan 0.000 0.274 142 P C -2.452 174.648 177.300 -0.334 0.000 1.231 142 P CA -1.057 61.531 63.100 -0.854 0.000 0.790 142 P CB 0.528 31.605 31.700 -1.040 0.000 0.951 143 P HA 0.407 nan 4.420 nan 0.000 0.284 143 P C -2.687 174.688 177.300 0.125 0.000 1.292 143 P CA -2.132 60.958 63.100 -0.017 0.000 0.800 143 P CB -0.885 30.823 31.700 0.014 0.000 1.188 144 P HA 0.037 nan 4.420 nan 0.000 0.268 144 P C 0.989 178.204 177.300 -0.142 0.000 1.205 144 P CA -0.179 62.887 63.100 -0.056 0.000 0.771 144 P CB 0.221 31.875 31.700 -0.077 0.000 0.858 145 L N 4.047 124.978 121.223 -0.487 0.000 2.187 145 L HA -0.177 4.163 4.340 -0.001 0.000 0.213 145 L C 2.015 178.596 176.870 -0.482 0.000 1.100 145 L CA 2.118 56.407 54.840 -0.918 0.000 0.765 145 L CB -1.356 39.974 42.059 -1.214 0.000 0.904 145 L HN 0.422 nan 8.230 nan 0.000 0.437 146 A N -0.318 122.314 122.820 -0.313 0.000 1.978 146 A HA -0.275 4.045 4.320 -0.001 0.000 0.220 146 A C 2.526 180.024 177.584 -0.142 0.000 1.170 146 A CA 1.774 53.685 52.037 -0.210 0.000 0.636 146 A CB -0.723 18.181 19.000 -0.161 0.000 0.810 146 A HN 0.551 nan 8.150 nan 0.000 0.448 147 R N -0.273 120.182 120.500 -0.076 0.000 2.105 147 R HA -0.165 4.174 4.340 -0.001 0.000 0.239 147 R C 0.069 176.398 176.300 0.049 0.000 1.135 147 R CA 1.807 57.910 56.100 0.006 0.000 0.967 147 R CB -0.212 30.129 30.300 0.068 0.000 0.861 147 R HN 0.386 nan 8.270 nan 0.000 0.442 148 D N 0.458 120.900 120.400 0.070 0.000 2.427 148 D HA 0.050 4.690 4.640 -0.001 0.000 0.224 148 D C -0.316 176.021 176.300 0.063 0.000 1.157 148 D CA 0.310 54.395 54.000 0.142 0.000 0.828 148 D CB 0.837 41.813 40.800 0.293 0.000 0.974 148 D HN 0.313 nan 8.370 nan 0.000 0.498 149 T N -2.637 111.861 114.554 -0.094 0.000 2.900 149 T HA 0.606 4.955 4.350 -0.001 0.000 0.295 149 T C -3.051 171.415 174.700 -0.389 0.000 1.044 149 T CA -2.367 59.631 62.100 -0.169 0.000 0.995 149 T CB 2.772 71.538 68.868 -0.170 0.000 1.072 149 T HN -0.330 nan 8.240 nan 0.000 0.473 150 P HA 0.356 nan 4.420 nan 0.000 0.272 150 P C -2.615 174.407 177.300 -0.463 0.000 1.230 150 P CA -1.346 61.280 63.100 -0.790 0.000 0.788 150 P CB -0.619 30.881 31.700 -0.334 0.000 0.949 151 P HA -0.018 nan 4.420 nan 0.000 0.266 151 P C -0.089 177.226 177.300 0.024 0.000 1.195 151 P CA 0.734 63.713 63.100 -0.202 0.000 0.768 151 P CB -0.171 31.458 31.700 -0.118 0.000 0.838 152 N N -0.654 118.052 118.700 0.011 0.000 2.967 152 N HA -0.300 4.439 4.740 -0.001 0.000 0.218 152 N C 0.622 176.130 175.510 -0.003 0.000 0.870 152 N CA 0.769 53.854 53.050 0.058 0.000 1.030 152 N CB -2.177 36.412 38.487 0.170 0.000 1.027 152 N HN 0.377 nan 8.380 nan 0.000 0.603 153 F N 1.371 121.130 119.950 -0.318 0.000 2.171 153 F HA 0.084 4.610 4.527 -0.001 0.000 0.300 153 F C 1.448 177.060 175.800 -0.314 0.000 1.090 153 F CA 1.391 59.003 58.000 -0.648 0.000 1.293 153 F CB 0.013 38.565 39.000 -0.747 0.000 1.013 153 F HN 0.112 nan 8.300 nan 0.000 0.486 154 L N 0.129 121.235 121.223 -0.195 0.000 2.612 154 L HA 0.070 4.410 4.340 -0.001 0.000 0.230 154 L C -0.217 176.537 176.870 -0.195 0.000 1.140 154 L CA -0.317 54.383 54.840 -0.234 0.000 0.896 154 L CB -0.836 41.140 42.059 -0.138 0.000 1.065 154 L HN -0.115 nan 8.230 nan 0.000 0.447 155 D N 1.079 121.379 120.400 -0.166 0.000 2.493 155 D HA -0.078 4.561 4.640 -0.001 0.000 0.240 155 D C 1.073 177.297 176.300 -0.127 0.000 1.142 155 D CA 0.260 54.191 54.000 -0.114 0.000 0.872 155 D CB 0.846 41.602 40.800 -0.072 0.000 1.173 155 D HN 0.080 nan 8.370 nan 0.000 0.467 156 D N 1.897 122.237 120.400 -0.100 0.000 2.149 156 D HA -0.220 4.420 4.640 -0.001 0.000 0.194 156 D C 1.114 177.361 176.300 -0.089 0.000 1.001 156 D CA 1.378 55.322 54.000 -0.092 0.000 0.849 156 D CB 0.019 40.777 40.800 -0.070 0.000 0.939 156 D HN 0.598 nan 8.370 nan 0.000 0.449 157 D N -0.550 119.802 120.400 -0.079 0.000 2.340 157 D HA -0.033 4.606 4.640 -0.001 0.000 0.220 157 D C 0.741 176.985 176.300 -0.092 0.000 1.039 157 D CA -0.209 53.746 54.000 -0.075 0.000 0.866 157 D CB -0.371 40.393 40.800 -0.060 0.000 0.913 157 D HN 0.027 nan 8.370 nan 0.000 0.523 158 M N 1.606 121.140 119.600 -0.110 0.000 2.251 158 M HA 0.181 4.660 4.480 -0.001 0.000 0.346 158 M C -0.544 175.675 176.300 -0.135 0.000 1.499 158 M CA -0.283 54.944 55.300 -0.122 0.000 1.128 158 M CB 0.714 33.228 32.600 -0.143 0.000 1.809 158 M HN -0.138 nan 8.290 nan 0.000 0.464 159 E N 5.293 125.421 120.200 -0.121 0.000 2.130 159 E HA 0.359 4.708 4.350 -0.001 0.000 0.284 159 E C -1.423 175.204 176.600 0.045 0.000 1.018 159 E CA -0.188 56.184 56.400 -0.048 0.000 0.817 159 E CB 0.430 30.120 29.700 -0.017 0.000 1.078 159 E HN 0.603 nan 8.360 nan 0.000 0.396 160 I N 6.361 126.941 120.570 0.017 0.000 2.354 160 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 160 I C -0.370 175.737 176.117 -0.017 0.000 0.989 160 I CA -0.656 60.681 61.300 0.061 0.000 1.188 160 I CB 0.641 38.637 38.000 -0.007 0.000 1.342 160 I HN 0.596 nan 8.210 nan 0.000 0.457 161 L N 5.134 126.273 121.223 -0.140 0.000 2.388 161 L HA 0.910 5.249 4.340 -0.001 0.000 0.264 161 L C 0.200 176.768 176.870 -0.503 0.000 0.998 161 L CA -0.400 54.052 54.840 -0.647 0.000 0.817 161 L CB 2.526 43.678 42.059 -1.511 0.000 1.338 161 L HN 0.751 nan 8.230 nan 0.000 0.414 162 G N 1.237 109.737 108.800 -0.500 0.000 2.634 162 G HA2 0.507 4.467 3.960 -0.001 0.000 0.309 162 G HA3 0.507 4.467 3.960 -0.001 0.000 0.309 162 G C -2.223 172.602 174.900 -0.125 0.000 1.299 162 G CA -0.412 44.661 45.100 -0.046 0.000 0.798 162 G HN 0.493 nan 8.290 nan 0.000 0.490 163 K N -0.621 119.816 120.400 0.062 0.000 2.532 163 K HA 0.590 4.910 4.320 -0.001 0.000 0.265 163 K C -1.918 174.698 176.600 0.027 0.000 0.948 163 K CA -0.784 55.541 56.287 0.063 0.000 0.842 163 K CB 2.426 34.958 32.500 0.053 0.000 1.392 163 K HN 0.557 nan 8.250 nan 0.000 0.436 164 N N 1.470 120.224 118.700 0.090 0.000 2.277 164 N HA 0.341 5.081 4.740 -0.001 0.000 0.286 164 N C -2.221 173.381 175.510 0.153 0.000 1.140 164 N CA -0.346 52.720 53.050 0.027 0.000 0.799 164 N CB 1.892 40.322 38.487 -0.094 0.000 1.596 164 N HN 0.693 nan 8.380 nan 0.000 0.473 165 Q N 1.265 121.215 119.800 0.250 0.000 2.633 165 Q HA 0.475 4.814 4.340 -0.001 0.000 0.289 165 Q C -1.475 174.708 176.000 0.305 0.000 0.940 165 Q CA -0.835 55.126 55.803 0.263 0.000 0.785 165 Q CB 1.098 29.959 28.738 0.204 0.000 1.467 165 Q HN 0.486 nan 8.270 nan 0.000 0.401 166 I N 1.789 122.467 120.570 0.179 0.000 2.331 166 I HA 0.366 4.535 4.170 -0.001 0.000 0.292 166 I C -0.476 175.618 176.117 -0.039 0.000 0.998 166 I CA -0.955 60.349 61.300 0.007 0.000 1.267 166 I CB 0.967 38.928 38.000 -0.065 0.000 1.386 166 I HN 0.476 nan 8.210 nan 0.000 0.476 167 I N 6.091 126.536 120.570 -0.209 0.000 2.474 167 I HA 0.253 4.422 4.170 -0.001 0.000 0.294 167 I C 0.273 176.282 176.117 -0.181 0.000 1.005 167 I CA -0.871 60.299 61.300 -0.217 0.000 1.113 167 I CB 1.746 39.525 38.000 -0.368 0.000 1.289 167 I HN 0.495 nan 8.210 nan 0.000 0.436 168 K N 4.116 124.500 120.400 -0.027 0.000 2.307 168 K HA 0.263 4.582 4.320 -0.001 0.000 0.240 168 K C -0.214 176.440 176.600 0.090 0.000 1.214 168 K CA -0.073 56.231 56.287 0.029 0.000 1.149 168 K CB 0.166 32.687 32.500 0.035 0.000 1.668 168 K HN 0.704 nan 8.250 nan 0.000 0.314 169 S N 0.193 115.997 115.700 0.173 0.000 2.552 169 S HA 0.155 4.624 4.470 -0.001 0.000 0.272 169 S C -0.988 173.772 174.600 0.266 0.000 1.150 169 S CA -1.165 57.149 58.200 0.190 0.000 0.849 169 S CB 1.172 64.471 63.200 0.165 0.000 1.113 169 S HN 0.461 nan 8.310 nan 0.000 0.458 170 N N 1.897 120.668 118.700 0.119 0.000 2.441 170 N HA -0.013 4.727 4.740 -0.001 0.000 0.251 170 N C 1.646 177.150 175.510 -0.011 0.000 1.242 170 N CA 0.348 53.455 53.050 0.095 0.000 0.898 170 N CB 0.419 38.907 38.487 0.002 0.000 1.100 170 N HN 0.937 nan 8.380 nan 0.000 0.443 171 W N 5.347 126.598 121.300 -0.081 0.000 2.342 171 W HA -0.164 4.495 4.660 -0.001 0.000 0.297 171 W C 1.177 177.568 176.519 -0.214 0.000 1.213 171 W CA 0.442 57.660 57.345 -0.210 0.000 1.251 171 W CB -0.774 28.668 29.460 -0.030 0.000 1.136 171 W HN 0.592 nan 8.180 nan 0.000 0.526 172 R N 0.818 120.627 120.500 -1.151 0.000 2.096 172 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 172 R C 2.555 178.567 176.300 -0.481 0.000 1.127 172 R CA 1.873 57.386 56.100 -0.978 0.000 0.968 172 R CB -0.620 29.058 30.300 -1.037 0.000 0.861 172 R HN 0.259 nan 8.270 nan 0.000 0.440 173 L N 0.008 120.970 121.223 -0.434 0.000 2.093 173 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 173 L C 2.649 179.258 176.870 -0.435 0.000 1.085 173 L CA 1.118 55.724 54.840 -0.390 0.000 0.755 173 L CB -0.620 41.261 42.059 -0.297 0.000 0.904 173 L HN 0.245 nan 8.230 nan 0.000 0.435 174 A N -0.065 122.432 122.820 -0.539 0.000 1.873 174 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 174 A C 2.356 179.264 177.584 -1.126 0.000 1.186 174 A CA 1.592 53.178 52.037 -0.750 0.000 0.616 174 A CB -0.774 17.708 19.000 -0.864 0.000 0.823 174 A HN 0.159 nan 8.150 nan 0.000 0.442 175 V N 0.336 119.648 119.914 -1.004 0.000 2.255 175 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 175 V C 2.437 178.141 176.094 -0.650 0.000 1.051 175 V CA 2.384 64.138 62.300 -0.910 0.000 1.018 175 V CB -0.937 30.582 31.823 -0.506 0.000 0.641 175 V HN 0.636 nan 8.190 nan 0.000 0.445 176 E N 0.160 120.090 120.200 -0.450 0.000 2.110 176 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 176 E C 2.089 178.497 176.600 -0.320 0.000 0.988 176 E CA 1.502 57.731 56.400 -0.285 0.000 0.804 176 E CB -0.288 29.317 29.700 -0.158 0.000 0.745 176 E HN 0.681 nan 8.360 nan 0.000 0.458 177 N N 0.495 118.944 118.700 -0.419 0.000 2.120 177 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 177 N C 1.931 177.018 175.510 -0.705 0.000 1.024 177 N CA 1.633 54.386 53.050 -0.496 0.000 0.852 177 N CB -0.327 37.888 38.487 -0.453 0.000 1.003 177 N HN 0.119 nan 8.380 nan 0.000 0.424 178 G N -1.129 107.358 108.800 -0.521 0.000 2.422 178 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 178 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 178 G C 1.124 175.947 174.900 -0.129 0.000 1.146 178 G CA 0.424 45.351 45.100 -0.289 0.000 0.769 178 G HN 0.401 nan 8.290 nan 0.000 0.547 179 F N 1.378 121.128 119.950 -0.333 0.000 2.797 179 F HA 0.289 4.815 4.527 -0.001 0.000 0.302 179 F C 0.585 176.289 175.800 -0.160 0.000 1.130 179 F CA -1.160 56.694 58.000 -0.244 0.000 1.387 179 F CB 0.174 38.963 39.000 -0.352 0.000 1.107 179 F HN -0.040 nan 8.300 nan 0.000 0.577 180 D N 1.719 121.995 120.400 -0.206 0.000 2.342 180 D HA 0.037 4.677 4.640 -0.001 0.000 0.260 180 D C -1.822 174.507 176.300 0.049 0.000 1.278 180 D CA -1.816 52.110 54.000 -0.125 0.000 0.910 180 D CB 1.407 42.144 40.800 -0.105 0.000 1.079 180 D HN 0.082 nan 8.370 nan 0.000 0.496 181 P HA -0.088 nan 4.420 nan 0.000 0.216 181 P C 0.958 178.310 177.300 0.088 0.000 1.150 181 P CA 0.893 63.962 63.100 -0.051 0.000 0.837 181 P CB 0.333 31.923 31.700 -0.182 0.000 0.786 182 S N -1.535 114.220 115.700 0.092 0.000 2.593 182 S HA -0.071 4.398 4.470 -0.001 0.000 0.217 182 S C 1.610 176.295 174.600 0.141 0.000 0.966 182 S CA 0.094 58.373 58.200 0.132 0.000 0.914 182 S CB -1.056 62.271 63.200 0.212 0.000 0.776 182 S HN 0.450 nan 8.310 nan 0.000 0.523 183 H N 0.878 119.971 119.070 0.038 0.000 2.546 183 H HA 0.188 4.744 4.556 -0.001 0.000 0.277 183 H C 1.807 177.140 175.328 0.008 0.000 1.004 183 H CA 0.407 56.453 56.048 -0.004 0.000 1.231 183 H CB -0.563 29.158 29.762 -0.070 0.000 1.382 183 H HN 0.417 nan 8.280 nan 0.000 0.580 184 I N 0.740 121.060 120.570 -0.417 0.000 2.381 184 I HA -0.366 3.804 4.170 -0.001 0.000 0.255 184 I C 2.293 178.346 176.117 -0.106 0.000 1.140 184 I CA 1.257 62.414 61.300 -0.238 0.000 1.404 184 I CB -0.421 37.533 38.000 -0.077 0.000 1.075 184 I HN 0.183 nan 8.210 nan 0.000 0.433 185 Y N 1.968 122.162 120.300 -0.177 0.000 2.207 185 Y HA -0.259 4.290 4.550 -0.001 0.000 0.287 185 Y C 2.197 178.000 175.900 -0.161 0.000 1.156 185 Y CA 2.194 60.215 58.100 -0.132 0.000 1.182 185 Y CB -0.436 37.971 38.460 -0.089 0.000 0.979 185 Y HN 0.408 nan 8.280 nan 0.000 0.521 186 I N -2.685 117.723 120.570 -0.271 0.000 2.916 186 I HA -0.178 3.991 4.170 -0.001 0.000 0.267 186 I C 1.106 176.915 176.117 -0.514 0.000 1.263 186 I CA 1.403 62.453 61.300 -0.417 0.000 1.471 186 I CB -0.516 37.161 38.000 -0.539 0.000 1.089 186 I HN 0.170 nan 8.210 nan 0.000 0.468 187 H N 2.432 121.324 119.070 -0.297 0.000 2.586 187 H HA 0.123 4.679 4.556 -0.001 0.000 0.273 187 H C 1.669 176.908 175.328 -0.149 0.000 0.997 187 H CA 0.470 56.332 56.048 -0.310 0.000 1.177 187 H CB 0.151 29.639 29.762 -0.458 0.000 1.471 187 H HN 0.584 nan 8.280 nan 0.000 0.538 188 K N 0.525 120.856 120.400 -0.115 0.000 2.160 188 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 188 K C 0.155 176.734 176.600 -0.036 0.000 1.047 188 K CA 1.695 57.921 56.287 -0.101 0.000 0.930 188 K CB 0.143 32.494 32.500 -0.249 0.000 0.720 188 K HN 0.018 nan 8.250 nan 0.000 0.450 189 D N 1.135 121.515 120.400 -0.033 0.000 2.424 189 D HA 0.041 4.681 4.640 -0.001 0.000 0.220 189 D C -0.278 176.060 176.300 0.063 0.000 1.150 189 D CA 0.052 54.058 54.000 0.011 0.000 0.831 189 D CB 0.664 41.459 40.800 -0.008 0.000 0.981 189 D HN 0.145 nan 8.370 nan 0.000 0.500 190 S N 0.918 116.683 115.700 0.107 0.000 2.560 190 S HA 0.054 4.524 4.470 -0.001 0.000 0.284 190 S C 1.912 176.615 174.600 0.172 0.000 1.327 190 S CA -0.588 57.715 58.200 0.172 0.000 1.055 190 S CB 0.448 63.822 63.200 0.289 0.000 0.868 190 S HN 0.264 nan 8.310 nan 0.000 0.506 191 I N 3.287 123.950 120.570 0.155 0.000 2.361 191 I HA -0.074 4.095 4.170 -0.001 0.000 0.251 191 I C 2.041 178.235 176.117 0.129 0.000 1.133 191 I CA 1.202 62.573 61.300 0.118 0.000 1.413 191 I CB -0.464 37.591 38.000 0.092 0.000 1.073 191 I HN 0.583 nan 8.210 nan 0.000 0.424 192 L N 1.348 122.684 121.223 0.189 0.000 2.046 192 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 192 L C 2.424 179.371 176.870 0.129 0.000 1.077 192 L CA 1.658 56.592 54.840 0.157 0.000 0.747 192 L CB -0.477 41.693 42.059 0.185 0.000 0.896 192 L HN 0.087 nan 8.230 nan 0.000 0.432 193 V N 0.021 120.046 119.914 0.184 0.000 2.287 193 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 193 V C 2.629 178.785 176.094 0.104 0.000 1.053 193 V CA 2.325 64.715 62.300 0.150 0.000 1.027 193 V CB -0.759 31.171 31.823 0.179 0.000 0.646 193 V HN 0.562 nan 8.190 nan 0.000 0.447 194 K N -0.055 120.403 120.400 0.096 0.000 2.021 194 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 194 K C 1.749 178.385 176.600 0.059 0.000 1.047 194 K CA 1.568 57.899 56.287 0.073 0.000 0.943 194 K CB -0.231 32.307 32.500 0.065 0.000 0.725 194 K HN 0.377 nan 8.250 nan 0.000 0.439 195 D N 0.432 120.866 120.400 0.055 0.000 2.378 195 D HA -0.112 4.527 4.640 -0.001 0.000 0.222 195 D C 0.573 176.894 176.300 0.034 0.000 0.980 195 D CA 0.894 54.915 54.000 0.034 0.000 0.907 195 D CB -0.008 40.805 40.800 0.022 0.000 0.899 195 D HN 0.226 nan 8.370 nan 0.000 0.527 196 N N 0.344 119.076 118.700 0.054 0.000 2.305 196 N HA -0.026 4.714 4.740 -0.001 0.000 0.248 196 N C -0.940 174.605 175.510 0.059 0.000 1.290 196 N CA -0.186 52.903 53.050 0.065 0.000 0.873 196 N CB 0.330 38.873 38.487 0.093 0.000 1.261 196 N HN -0.266 nan 8.380 nan 0.000 0.504 197 D N 0.527 120.962 120.400 0.058 0.000 2.720 197 D HA -0.212 4.428 4.640 -0.001 0.000 0.229 197 D C -0.858 175.482 176.300 0.067 0.000 1.198 197 D CA 0.713 54.750 54.000 0.063 0.000 0.639 197 D CB -0.792 40.041 40.800 0.055 0.000 1.003 197 D HN 0.409 nan 8.370 nan 0.000 0.411 198 L N -0.025 121.241 121.223 0.072 0.000 2.375 198 L HA 0.618 4.958 4.340 -0.001 0.000 0.271 198 L C 1.008 177.943 176.870 0.109 0.000 1.107 198 L CA -0.754 54.133 54.840 0.079 0.000 0.806 198 L CB 1.327 43.427 42.059 0.069 0.000 1.146 198 L HN 0.229 nan 8.230 nan 0.000 0.447 199 A N 3.625 126.522 122.820 0.128 0.000 2.289 199 A HA 0.638 4.957 4.320 -0.001 0.000 0.298 199 A C -0.836 176.857 177.584 0.181 0.000 1.208 199 A CA -0.261 51.886 52.037 0.184 0.000 0.845 199 A CB 0.593 19.717 19.000 0.207 0.000 1.125 199 A HN 0.511 nan 8.150 nan 0.000 0.517 200 L N 5.749 127.067 121.223 0.160 0.000 2.491 200 L HA 0.516 4.856 4.340 -0.001 0.000 0.267 200 L C -2.490 174.252 176.870 -0.213 0.000 0.971 200 L CA -1.421 53.434 54.840 0.025 0.000 0.857 200 L CB 2.439 44.545 42.059 0.077 0.000 1.226 200 L HN 0.497 nan 8.230 nan 0.000 0.408 201 P HA 0.211 nan 4.420 nan 0.000 0.277 201 P C 0.574 177.559 177.300 -0.525 0.000 1.271 201 P CA -0.337 62.131 63.100 -1.053 0.000 0.795 201 P CB 1.278 32.128 31.700 -1.417 0.000 1.101 202 L N -1.204 119.758 121.223 -0.436 0.000 2.341 202 L HA 0.239 4.578 4.340 -0.001 0.000 0.214 202 L C 1.514 178.308 176.870 -0.127 0.000 1.115 202 L CA 1.177 55.938 54.840 -0.131 0.000 0.820 202 L CB -0.537 41.520 42.059 -0.004 0.000 0.944 202 L HN 0.635 nan 8.230 nan 0.000 0.452 203 G N -1.436 107.159 108.800 -0.342 0.000 2.364 203 G HA2 0.362 4.321 3.960 -0.001 0.000 0.286 203 G HA3 0.362 4.321 3.960 -0.001 0.000 0.286 203 G C -1.972 172.590 174.900 -0.563 0.000 1.241 203 G CA -0.618 44.322 45.100 -0.265 0.000 0.887 203 G HN -0.189 nan 8.290 nan 0.000 0.484 204 F N 0.372 120.258 119.950 -0.106 0.000 2.581 204 F HA 0.706 5.232 4.527 -0.001 0.000 0.311 204 F C 0.389 176.137 175.800 -0.088 0.000 1.113 204 F CA -0.445 57.496 58.000 -0.098 0.000 0.935 204 F CB 2.702 41.640 39.000 -0.103 0.000 1.232 204 F HN 0.710 nan 8.300 nan 0.000 0.445 205 A N 4.355 127.251 122.820 0.127 0.000 2.294 205 A HA 0.694 5.013 4.320 -0.001 0.000 0.316 205 A C -2.661 174.969 177.584 0.078 0.000 1.359 205 A CA -1.692 50.384 52.037 0.065 0.000 0.956 205 A CB -0.247 18.784 19.000 0.052 0.000 1.155 205 A HN 0.382 nan 8.150 nan 0.000 0.544 206 P HA 0.281 nan 4.420 nan 0.000 0.265 206 P C 0.423 177.739 177.300 0.026 0.000 1.187 206 P CA 0.485 63.589 63.100 0.005 0.000 0.766 206 P CB 0.942 32.613 31.700 -0.048 0.000 0.820 207 G N 0.622 109.449 108.800 0.044 0.000 2.571 207 G HA2 0.651 4.611 3.960 -0.001 0.000 0.304 207 G HA3 0.651 4.611 3.960 -0.001 0.000 0.304 207 G C -0.364 174.551 174.900 0.026 0.000 1.314 207 G CA -0.260 44.869 45.100 0.048 0.000 0.975 207 G HN 0.800 nan 8.290 nan 0.000 0.485 208 G N 1.052 109.817 108.800 -0.058 0.000 2.725 208 G HA2 0.223 4.183 3.960 -0.001 0.000 0.220 208 G HA3 0.223 4.183 3.960 -0.001 0.000 0.220 208 G C -0.184 174.684 174.900 -0.053 0.000 1.357 208 G CA 0.205 45.229 45.100 -0.127 0.000 0.866 208 G HN 1.476 nan 8.290 nan 0.000 0.548 209 D N -1.147 119.225 120.400 -0.047 0.000 2.383 209 D HA 0.492 5.131 4.640 -0.001 0.000 0.248 209 D C 1.635 177.935 176.300 -0.001 0.000 1.170 209 D CA -0.006 53.983 54.000 -0.019 0.000 0.977 209 D CB 0.514 41.304 40.800 -0.015 0.000 1.120 209 D HN 0.869 nan 8.370 nan 0.000 0.481 210 R N 0.403 120.905 120.500 0.003 0.000 2.148 210 R HA -0.098 4.241 4.340 -0.001 0.000 0.227 210 R C 1.256 177.566 176.300 0.016 0.000 1.103 210 R CA 0.993 57.097 56.100 0.007 0.000 0.983 210 R CB -0.327 29.980 30.300 0.013 0.000 0.874 210 R HN 0.355 nan 8.270 nan 0.000 0.451 211 K N 0.766 121.178 120.400 0.020 0.000 2.147 211 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 211 K C 1.927 178.547 176.600 0.033 0.000 1.049 211 K CA 1.722 58.025 56.287 0.027 0.000 0.936 211 K CB -0.050 32.465 32.500 0.024 0.000 0.722 211 K HN 0.438 nan 8.250 nan 0.000 0.446 212 Q N 0.205 120.029 119.800 0.040 0.000 2.451 212 Q HA -0.021 4.318 4.340 -0.001 0.000 0.206 212 Q C 1.524 177.556 176.000 0.052 0.000 0.947 212 Q CA 0.319 56.164 55.803 0.071 0.000 0.937 212 Q CB 0.390 29.209 28.738 0.135 0.000 1.025 212 Q HN 0.248 nan 8.270 nan 0.000 0.511 213 Q N 0.024 119.836 119.800 0.020 0.000 2.378 213 Q HA -0.013 4.326 4.340 -0.001 0.000 0.205 213 Q C 0.976 176.960 176.000 -0.027 0.000 0.954 213 Q CA 0.982 56.772 55.803 -0.022 0.000 0.901 213 Q CB 0.392 29.105 28.738 -0.041 0.000 0.981 213 Q HN 0.384 nan 8.270 nan 0.000 0.483 214 T N -2.752 111.810 114.554 0.014 0.000 2.816 214 T HA 0.655 5.004 4.350 -0.001 0.000 0.299 214 T C -0.999 173.741 174.700 0.066 0.000 1.230 214 T CA -1.055 61.075 62.100 0.051 0.000 1.007 214 T CB 2.634 71.549 68.868 0.078 0.000 1.289 214 T HN 0.008 nan 8.240 nan 0.000 0.508 215 R N 1.412 121.977 120.500 0.108 0.000 2.473 215 R HA 0.615 4.954 4.340 -0.001 0.000 0.303 215 R C -1.560 174.810 176.300 0.116 0.000 1.002 215 R CA -0.585 55.578 56.100 0.103 0.000 0.884 215 R CB 1.458 31.814 30.300 0.095 0.000 1.173 215 R HN 0.631 nan 8.270 nan 0.000 0.464 216 V N 4.960 124.913 119.914 0.066 0.000 2.498 216 V HA 0.247 4.366 4.120 -0.001 0.000 0.279 216 V C -0.012 176.103 176.094 0.036 0.000 1.048 216 V CA -0.553 61.762 62.300 0.024 0.000 0.967 216 V CB 1.651 33.489 31.823 0.025 0.000 0.988 216 V HN 0.452 nan 8.190 nan 0.000 0.473 217 V N 4.387 124.303 119.914 0.004 0.000 2.311 217 V HA 0.186 4.306 4.120 -0.001 0.000 0.275 217 V C 0.850 176.947 176.094 0.005 0.000 1.022 217 V CA -0.109 62.233 62.300 0.069 0.000 0.830 217 V CB 1.223 33.165 31.823 0.199 0.000 1.012 217 V HN 1.026 nan 8.190 nan 0.000 0.452 218 D N 3.367 123.750 120.400 -0.028 0.000 2.323 218 D HA 0.001 4.640 4.640 -0.001 0.000 0.209 218 D C 0.243 176.459 176.300 -0.139 0.000 0.973 218 D CA 0.753 54.658 54.000 -0.159 0.000 0.874 218 D CB 0.402 41.141 40.800 -0.101 0.000 0.930 218 D HN 0.635 nan 8.370 nan 0.000 0.521 219 D N -0.586 119.805 120.400 -0.015 0.000 2.795 219 D HA 0.157 4.797 4.640 -0.001 0.000 0.206 219 D C -1.787 174.548 176.300 0.058 0.000 1.278 219 D CA -0.677 53.330 54.000 0.011 0.000 0.839 219 D CB 1.254 42.052 40.800 -0.004 0.000 1.700 219 D HN -0.154 nan 8.370 nan 0.000 0.549 220 D N 1.794 122.235 120.400 0.067 0.000 2.549 220 D HA 0.253 4.893 4.640 -0.001 0.000 0.270 220 D C 1.228 177.545 176.300 0.027 0.000 1.181 220 D CA -0.549 53.489 54.000 0.063 0.000 1.070 220 D CB 2.144 42.976 40.800 0.054 0.000 1.154 220 D HN 0.165 nan 8.370 nan 0.000 0.602 221 V N 0.515 120.437 119.914 0.013 0.000 2.867 221 V HA -0.147 3.973 4.120 -0.001 0.000 0.260 221 V C 1.770 177.858 176.094 -0.009 0.000 1.099 221 V CA 1.647 63.947 62.300 0.000 0.000 1.122 221 V CB -0.438 31.380 31.823 -0.007 0.000 0.708 221 V HN 0.531 nan 8.190 nan 0.000 0.490 222 V N -2.666 117.239 119.914 -0.015 0.000 3.319 222 V HA 0.713 4.832 4.120 -0.001 0.000 0.317 222 V C 1.299 177.391 176.094 -0.004 0.000 1.411 222 V CA 0.441 62.728 62.300 -0.023 0.000 1.112 222 V CB -0.279 31.513 31.823 -0.051 0.000 1.031 222 V HN 0.575 nan 8.190 nan 0.000 0.448 223 G N 1.029 109.836 108.800 0.012 0.000 2.143 223 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.249 223 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.249 223 G C 0.339 175.270 174.900 0.051 0.000 0.981 223 G CA 0.201 45.316 45.100 0.025 0.000 0.665 223 G HN 0.638 nan 8.290 nan 0.000 0.528 224 R N 0.068 120.605 120.500 0.062 0.000 2.679 224 R HA 0.380 4.720 4.340 -0.001 0.000 0.268 224 R C -0.031 176.400 176.300 0.219 0.000 1.044 224 R CA 0.358 56.539 56.100 0.134 0.000 1.105 224 R CB 0.357 30.693 30.300 0.060 0.000 0.989 224 R HN 0.055 nan 8.270 nan 0.000 0.447 225 K N 1.316 121.896 120.400 0.301 0.000 2.507 225 K HA 0.502 4.822 4.320 -0.001 0.000 0.252 225 K C -0.313 176.410 176.600 0.205 0.000 0.943 225 K CA -0.514 55.871 56.287 0.163 0.000 0.808 225 K CB 2.392 34.927 32.500 0.057 0.000 1.142 225 K HN 0.900 nan 8.250 nan 0.000 0.426 226 G N 0.139 108.862 108.800 -0.128 0.000 2.606 226 G HA2 0.594 4.553 3.960 -0.001 0.000 0.300 226 G HA3 0.594 4.553 3.960 -0.001 0.000 0.300 226 G C -1.682 172.803 174.900 -0.691 0.000 1.360 226 G CA -0.506 44.162 45.100 -0.720 0.000 0.783 226 G HN 0.190 nan 8.290 nan 0.000 0.484 227 V N -0.100 119.279 119.914 -0.892 0.000 2.808 227 V HA 0.497 4.617 4.120 -0.001 0.000 0.308 227 V C -1.538 174.267 176.094 -0.480 0.000 1.099 227 V CA -0.814 61.202 62.300 -0.473 0.000 0.920 227 V CB 1.675 33.370 31.823 -0.214 0.000 1.014 227 V HN 0.674 nan 8.190 nan 0.000 0.425 228 Y N 1.617 121.860 120.300 -0.094 0.000 2.342 228 Y HA 0.480 5.029 4.550 -0.001 0.000 0.334 228 Y C 0.310 176.284 175.900 0.124 0.000 1.067 228 Y CA -0.470 57.648 58.100 0.031 0.000 1.128 228 Y CB 1.389 39.847 38.460 -0.003 0.000 1.200 228 Y HN 0.751 nan 8.280 nan 0.000 0.464 229 D N 3.888 124.437 120.400 0.248 0.000 2.339 229 D HA 0.176 4.816 4.640 -0.001 0.000 0.241 229 D C -0.411 175.849 176.300 -0.068 0.000 1.183 229 D CA 0.079 54.039 54.000 -0.067 0.000 0.859 229 D CB 0.502 41.072 40.800 -0.383 0.000 1.067 229 D HN 0.580 nan 8.370 nan 0.000 0.484 230 L N 4.823 125.992 121.223 -0.090 0.000 3.017 230 L HA 0.287 4.627 4.340 -0.001 0.000 0.255 230 L C 1.893 178.643 176.870 -0.200 0.000 1.247 230 L CA -0.350 54.417 54.840 -0.123 0.000 1.038 230 L CB 0.040 42.056 42.059 -0.071 0.000 1.380 230 L HN 0.514 nan 8.230 nan 0.000 0.548 231 I N 0.672 121.068 120.570 -0.290 0.000 2.454 231 I HA -0.174 3.995 4.170 -0.001 0.000 0.254 231 I C 2.062 177.903 176.117 -0.460 0.000 1.156 231 I CA 1.413 62.505 61.300 -0.348 0.000 1.433 231 I CB 0.267 38.015 38.000 -0.420 0.000 1.082 231 I HN 0.393 nan 8.210 nan 0.000 0.432 232 G N -0.524 107.919 108.800 -0.594 0.000 2.813 232 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.209 232 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.209 232 G C 1.366 176.139 174.900 -0.213 0.000 1.150 232 G CA -0.007 44.787 45.100 -0.509 0.000 0.785 232 G HN 0.414 nan 8.290 nan 0.000 0.535 233 E N -0.344 119.712 120.200 -0.239 0.000 2.107 233 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 233 E C 1.309 177.678 176.600 -0.386 0.000 0.982 233 E CA 0.669 56.882 56.400 -0.313 0.000 0.809 233 E CB 0.098 29.555 29.700 -0.404 0.000 0.756 233 E HN 0.437 nan 8.360 nan 0.000 0.459 234 H N -1.958 117.090 119.070 -0.037 0.000 3.233 234 H HA 0.242 4.798 4.556 -0.001 0.000 0.263 234 H C 0.482 175.816 175.328 0.010 0.000 1.168 234 H CA 0.273 56.316 56.048 -0.009 0.000 1.159 234 H CB 0.753 30.506 29.762 -0.015 0.000 1.593 234 H HN 0.003 nan 8.280 nan 0.000 0.580 235 G N 0.996 109.850 108.800 0.089 0.000 2.476 235 G HA2 0.395 4.355 3.960 -0.001 0.000 0.286 235 G HA3 0.395 4.355 3.960 -0.001 0.000 0.286 235 G C -0.338 174.691 174.900 0.216 0.000 1.177 235 G CA -0.270 44.906 45.100 0.126 0.000 0.870 235 G HN 0.014 nan 8.290 nan 0.000 0.528 236 V N 3.481 123.525 119.914 0.217 0.000 2.350 236 V HA 0.280 4.399 4.120 -0.001 0.000 0.276 236 V C -1.718 174.470 176.094 0.156 0.000 1.028 236 V CA -1.474 60.937 62.300 0.186 0.000 0.860 236 V CB 1.404 33.297 31.823 0.116 0.000 0.990 236 V HN 0.652 nan 8.190 nan 0.000 0.453 237 P HA 0.108 nan 4.420 nan 0.000 0.268 237 P C -0.556 176.583 177.300 -0.268 0.000 1.204 237 P CA 0.089 62.990 63.100 -0.332 0.000 0.768 237 P CB 1.181 32.776 31.700 -0.175 0.000 0.842 238 V N 5.071 124.693 119.914 -0.487 0.000 2.364 238 V HA 0.161 4.281 4.120 -0.001 0.000 0.272 238 V C 0.812 176.658 176.094 -0.413 0.000 1.036 238 V CA 0.187 62.325 62.300 -0.270 0.000 0.880 238 V CB 0.044 31.751 31.823 -0.195 0.000 0.991 238 V HN 0.463 nan 8.190 nan 0.000 0.460 239 F N 1.468 121.373 119.950 -0.075 0.000 2.717 239 F HA 0.321 4.848 4.527 -0.001 0.000 0.297 239 F C 1.157 176.943 175.800 -0.022 0.000 1.113 239 F CA -0.051 57.891 58.000 -0.096 0.000 1.319 239 F CB 0.783 39.762 39.000 -0.036 0.000 1.097 239 F HN 0.414 nan 8.300 nan 0.000 0.595 240 E N 0.305 120.610 120.200 0.174 0.000 2.182 240 E HA 0.407 4.757 4.350 -0.001 0.000 0.258 240 E C -0.151 176.497 176.600 0.080 0.000 0.879 240 E CA -0.540 55.945 56.400 0.142 0.000 0.754 240 E CB 1.600 31.396 29.700 0.159 0.000 1.162 240 E HN 0.124 nan 8.360 nan 0.000 0.419 241 G N 2.211 111.055 108.800 0.073 0.000 2.333 241 G HA2 0.350 4.309 3.960 -0.001 0.000 0.290 241 G HA3 0.350 4.309 3.960 -0.001 0.000 0.290 241 G C 0.045 174.975 174.900 0.050 0.000 1.150 241 G CA -0.208 44.925 45.100 0.055 0.000 0.895 241 G HN 0.378 nan 8.290 nan 0.000 0.444 242 T N -0.313 114.260 114.554 0.033 0.000 2.885 242 T HA 0.727 5.077 4.350 -0.001 0.000 0.285 242 T C -0.345 174.364 174.700 0.015 0.000 1.019 242 T CA -0.810 61.307 62.100 0.029 0.000 1.010 242 T CB 1.850 70.736 68.868 0.029 0.000 1.022 242 T HN 0.307 nan 8.240 nan 0.000 0.466 243 I N 1.713 122.292 120.570 0.015 0.000 2.468 243 I HA 0.521 4.690 4.170 -0.001 0.000 0.285 243 I C 1.049 177.171 176.117 0.008 0.000 1.039 243 I CA -0.706 60.598 61.300 0.006 0.000 1.074 243 I CB 1.592 39.596 38.000 0.006 0.000 1.228 243 I HN 1.141 nan 8.210 nan 0.000 0.436 244 G N 4.172 112.975 108.800 0.005 0.000 2.225 244 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.267 244 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.267 244 G C 1.002 175.908 174.900 0.010 0.000 1.024 244 G CA 0.624 45.728 45.100 0.006 0.000 0.784 244 G HN 1.493 nan 8.290 nan 0.000 0.507 245 G N -1.034 107.773 108.800 0.013 0.000 2.268 245 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.240 245 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.240 245 G C 0.262 175.175 174.900 0.021 0.000 1.010 245 G CA 1.213 46.323 45.100 0.017 0.000 0.618 245 G HN 1.620 nan 8.290 nan 0.000 0.516 246 E N 0.863 121.075 120.200 0.020 0.000 2.259 246 E HA 0.493 4.843 4.350 -0.001 0.000 0.281 246 E C 0.277 176.896 176.600 0.030 0.000 1.027 246 E CA -0.661 55.753 56.400 0.023 0.000 0.838 246 E CB 1.165 30.877 29.700 0.020 0.000 1.066 246 E HN 0.134 nan 8.360 nan 0.000 0.401 247 V N 5.830 125.767 119.914 0.037 0.000 2.479 247 V HA -0.010 4.110 4.120 -0.001 0.000 0.281 247 V C 1.079 177.202 176.094 0.048 0.000 1.031 247 V CA 0.203 62.532 62.300 0.049 0.000 1.038 247 V CB 0.832 32.690 31.823 0.059 0.000 0.981 247 V HN 0.722 nan 8.190 nan 0.000 0.478 248 V N 2.255 122.200 119.914 0.053 0.000 3.604 248 V HA 0.541 4.660 4.120 -0.001 0.000 0.277 248 V C 0.372 176.505 176.094 0.065 0.000 1.399 248 V CA 0.034 62.365 62.300 0.052 0.000 1.034 248 V CB 0.186 32.037 31.823 0.047 0.000 0.824 248 V HN 0.750 nan 8.190 nan 0.000 0.439 249 R N 0.306 120.853 120.500 0.077 0.000 2.663 249 R HA 0.619 4.958 4.340 -0.001 0.000 0.267 249 R C -1.683 174.671 176.300 0.090 0.000 1.038 249 R CA -0.203 55.947 56.100 0.083 0.000 0.886 249 R CB 1.804 32.171 30.300 0.111 0.000 1.249 249 R HN 0.446 nan 8.270 nan 0.000 0.463 250 E N 0.613 120.861 120.200 0.080 0.000 2.317 250 E HA 0.509 4.858 4.350 -0.001 0.000 0.270 250 E C -0.469 176.126 176.600 -0.008 0.000 0.885 250 E CA -1.045 55.408 56.400 0.087 0.000 0.760 250 E CB 2.126 31.934 29.700 0.180 0.000 1.227 250 E HN 0.732 nan 8.360 nan 0.000 0.434 251 G N 0.550 109.298 108.800 -0.086 0.000 2.553 251 G HA2 0.474 4.433 3.960 -0.001 0.000 0.278 251 G HA3 0.474 4.433 3.960 -0.001 0.000 0.278 251 G C -0.708 174.050 174.900 -0.238 0.000 1.349 251 G CA -0.332 44.677 45.100 -0.153 0.000 1.037 251 G HN 0.481 nan 8.290 nan 0.000 0.508 252 A N -1.065 121.679 122.820 -0.126 0.000 2.260 252 A HA 0.576 4.895 4.320 -0.001 0.000 0.308 252 A C -1.017 176.522 177.584 -0.074 0.000 1.254 252 A CA -0.595 51.397 52.037 -0.076 0.000 0.874 252 A CB 0.327 19.351 19.000 0.039 0.000 1.153 252 A HN 0.571 nan 8.150 nan 0.000 0.527 253 Y N 2.529 122.897 120.300 0.112 0.000 2.960 253 Y HA 0.348 4.897 4.550 -0.001 0.000 0.393 253 Y C 1.469 177.377 175.900 0.013 0.000 1.118 253 Y CA 0.013 58.110 58.100 -0.004 0.000 1.850 253 Y CB 0.001 38.414 38.460 -0.079 0.000 1.827 253 Y HN 0.739 nan 8.280 nan 0.000 0.463 254 G N -0.102 108.786 108.800 0.147 0.000 2.616 254 G HA2 0.128 4.087 3.960 -0.001 0.000 0.268 254 G HA3 0.128 4.087 3.960 -0.001 0.000 0.268 254 G C 0.684 175.639 174.900 0.092 0.000 1.213 254 G CA -0.388 44.779 45.100 0.111 0.000 0.926 254 G HN 0.267 nan 8.290 nan 0.000 0.523 255 E N -0.236 120.007 120.200 0.071 0.000 2.190 255 E HA 0.007 4.356 4.350 -0.001 0.000 0.191 255 E C 0.613 177.248 176.600 0.059 0.000 0.978 255 E CA 0.509 56.944 56.400 0.057 0.000 0.839 255 E CB 0.153 29.879 29.700 0.043 0.000 0.787 255 E HN 0.392 nan 8.360 nan 0.000 0.473 256 K N 1.586 122.022 120.400 0.059 0.000 2.349 256 K HA 0.250 4.569 4.320 -0.001 0.000 0.288 256 K C 0.095 176.735 176.600 0.066 0.000 1.058 256 K CA 0.022 56.340 56.287 0.052 0.000 0.953 256 K CB 0.812 33.335 32.500 0.037 0.000 0.997 256 K HN -0.030 nan 8.250 nan 0.000 0.477 257 I N 4.575 125.184 120.570 0.065 0.000 2.315 257 I HA 0.172 4.341 4.170 -0.001 0.000 0.291 257 I C 0.194 176.355 176.117 0.074 0.000 1.006 257 I CA -0.710 60.641 61.300 0.084 0.000 1.265 257 I CB 1.030 39.079 38.000 0.081 0.000 1.387 257 I HN 0.340 nan 8.210 nan 0.000 0.475 258 V N 2.680 122.655 119.914 0.102 0.000 3.182 258 V HA 0.855 4.975 4.120 -0.001 0.000 0.308 258 V C 0.384 176.562 176.094 0.141 0.000 1.240 258 V CA -0.801 61.573 62.300 0.123 0.000 1.063 258 V CB 1.481 33.400 31.823 0.161 0.000 1.076 258 V HN 0.999 nan 8.190 nan 0.000 0.446 259 A N 1.842 124.746 122.820 0.141 0.000 2.560 259 A HA -0.200 4.120 4.320 -0.001 0.000 0.299 259 A C 0.792 178.402 177.584 0.044 0.000 1.484 259 A CA 1.425 53.489 52.037 0.044 0.000 0.749 259 A CB -2.377 16.581 19.000 -0.071 0.000 1.072 259 A HN 1.748 nan 8.150 nan 0.000 0.426 260 N N -0.738 117.993 118.700 0.051 0.000 2.187 260 N HA 0.099 4.839 4.740 -0.001 0.000 0.212 260 N C -0.256 175.270 175.510 0.027 0.000 1.152 260 N CA 0.193 53.264 53.050 0.034 0.000 0.872 260 N CB 0.685 39.200 38.487 0.046 0.000 1.025 260 N HN 0.452 nan 8.380 nan 0.000 0.514 261 D N 1.528 121.961 120.400 0.056 0.000 2.346 261 D HA 0.373 5.013 4.640 -0.001 0.000 0.255 261 D C -1.124 175.262 176.300 0.143 0.000 1.276 261 D CA -0.320 53.750 54.000 0.117 0.000 0.941 261 D CB 0.825 41.695 40.800 0.117 0.000 1.199 261 D HN 0.166 nan 8.370 nan 0.000 0.537 262 I N 2.002 122.668 120.570 0.161 0.000 2.436 262 I HA 0.378 4.547 4.170 -0.001 0.000 0.289 262 I C -0.083 176.147 176.117 0.189 0.000 1.010 262 I CA -0.640 60.745 61.300 0.142 0.000 1.098 262 I CB 1.984 40.031 38.000 0.078 0.000 1.266 262 I HN 0.225 nan 8.210 nan 0.000 0.434 263 S N 5.821 121.546 115.700 0.043 0.000 2.546 263 S HA 0.758 5.228 4.470 -0.001 0.000 0.274 263 S C -1.063 173.215 174.600 -0.536 0.000 1.121 263 S CA -0.757 57.219 58.200 -0.374 0.000 0.887 263 S CB 2.514 65.148 63.200 -0.942 0.000 1.094 263 S HN 0.478 nan 8.310 nan 0.000 0.474 264 I N 1.467 121.365 120.570 -1.119 0.000 2.474 264 I HA 0.840 5.009 4.170 -0.001 0.000 0.294 264 I C -1.951 173.555 176.117 -1.017 0.000 1.005 264 I CA -0.660 60.037 61.300 -1.005 0.000 1.113 264 I CB 1.130 38.243 38.000 -1.478 0.000 1.289 264 I HN 0.858 nan 8.210 nan 0.000 0.436 265 W N 6.382 127.502 121.300 -0.299 0.000 2.936 265 W HA 0.614 5.274 4.660 -0.001 0.000 0.338 265 W C -1.038 175.521 176.519 0.067 0.000 1.121 265 W CA -0.678 56.606 57.345 -0.102 0.000 1.209 265 W CB 1.009 30.382 29.460 -0.144 0.000 1.420 265 W HN 0.242 nan 8.180 nan 0.000 0.516 266 L N 4.479 125.943 121.223 0.400 0.000 2.461 266 L HA 0.128 4.468 4.340 -0.001 0.000 0.272 266 L C -0.838 176.145 176.870 0.189 0.000 1.197 266 L CA -1.235 53.794 54.840 0.315 0.000 0.836 266 L CB 0.866 43.023 42.059 0.163 0.000 1.105 266 L HN 0.245 nan 8.230 nan 0.000 0.477 267 P HA 0.054 nan 4.420 nan 0.000 0.245 267 P C 0.358 177.924 177.300 0.443 0.000 1.212 267 P CA 0.569 63.680 63.100 0.019 0.000 0.774 267 P CB 0.583 32.089 31.700 -0.323 0.000 0.999 268 G N -0.846 108.186 108.800 0.387 0.000 2.599 268 G HA2 0.152 4.112 3.960 -0.001 0.000 0.235 268 G HA3 0.152 4.112 3.960 -0.001 0.000 0.235 268 G C -1.541 173.454 174.900 0.158 0.000 3.235 268 G CA -0.269 45.079 45.100 0.413 0.000 0.824 268 G HN 0.268 nan 8.290 nan 0.000 0.510 269 V N 1.685 121.526 119.914 -0.123 0.000 2.686 269 V HA 0.871 4.991 4.120 -0.001 0.000 0.306 269 V C -0.772 175.173 176.094 -0.247 0.000 1.065 269 V CA -1.070 60.925 62.300 -0.507 0.000 0.894 269 V CB 1.828 32.821 31.823 -1.383 0.000 1.004 269 V HN 0.801 nan 8.190 nan 0.000 0.424 270 L N 5.960 127.070 121.223 -0.188 0.000 2.325 270 L HA 0.647 4.986 4.340 -0.001 0.000 0.279 270 L C -0.286 176.581 176.870 -0.005 0.000 1.054 270 L CA 0.116 54.938 54.840 -0.029 0.000 0.804 270 L CB 1.365 43.494 42.059 0.117 0.000 1.200 270 L HN 0.806 nan 8.230 nan 0.000 0.436 271 K N 4.138 124.576 120.400 0.065 0.000 2.413 271 K HA 0.636 4.956 4.320 -0.001 0.000 0.257 271 K C -1.986 174.603 176.600 -0.018 0.000 0.946 271 K CA -0.645 55.649 56.287 0.012 0.000 0.823 271 K CB 1.525 34.134 32.500 0.182 0.000 1.109 271 K HN 0.484 nan 8.250 nan 0.000 0.427 272 V N 3.951 123.796 119.914 -0.114 0.000 2.407 272 V HA 0.352 4.471 4.120 -0.001 0.000 0.291 272 V C -0.903 175.148 176.094 -0.073 0.000 1.018 272 V CA -0.943 61.311 62.300 -0.078 0.000 0.842 272 V CB 1.242 32.967 31.823 -0.163 0.000 0.996 272 V HN 0.837 nan 8.190 nan 0.000 0.426 273 N N 6.307 125.001 118.700 -0.011 0.000 2.371 273 N HA 0.605 5.344 4.740 -0.001 0.000 0.291 273 N C -3.138 172.395 175.510 0.038 0.000 1.053 273 N CA -1.450 51.601 53.050 0.001 0.000 0.870 273 N CB 3.687 42.175 38.487 0.001 0.000 1.503 273 N HN 0.346 nan 8.380 nan 0.000 0.485 274 P HA 0.446 nan 4.420 nan 0.000 0.290 274 P C -1.460 175.898 177.300 0.096 0.000 1.275 274 P CA -0.290 62.820 63.100 0.016 0.000 0.841 274 P CB 1.175 32.867 31.700 -0.014 0.000 1.042 275 F N 2.968 122.806 119.950 -0.187 0.000 2.690 275 F HA 0.293 4.820 4.527 -0.001 0.000 0.311 275 F C -2.304 173.319 175.800 -0.294 0.000 1.111 275 F CA -1.770 56.091 58.000 -0.232 0.000 1.003 275 F CB 2.327 41.205 39.000 -0.204 0.000 1.283 275 F HN 0.131 nan 8.300 nan 0.000 0.442 276 P HA 0.110 nan 4.420 nan 0.000 0.257 276 P C -0.824 175.947 177.300 -0.881 0.000 1.281 276 P CA 0.541 62.668 63.100 -1.621 0.000 0.826 276 P CB 0.211 31.108 31.700 -1.338 0.000 1.237 277 N N -0.175 118.130 118.700 -0.658 0.000 2.284 277 N HA 0.332 5.072 4.740 -0.001 0.000 0.289 277 N C -2.273 173.104 175.510 -0.222 0.000 1.179 277 N CA -2.350 50.467 53.050 -0.388 0.000 0.774 277 N CB 1.669 39.882 38.487 -0.456 0.000 1.548 277 N HN -0.392 nan 8.380 nan 0.000 0.473 278 P HA -0.119 nan 4.420 nan 0.000 0.220 278 P C -0.298 176.967 177.300 -0.060 0.000 1.144 278 P CA 1.258 64.325 63.100 -0.054 0.000 0.800 278 P CB 0.099 31.789 31.700 -0.017 0.000 0.772 279 D N -3.005 117.344 120.400 -0.085 0.000 2.424 279 D HA 0.098 4.737 4.640 -0.001 0.000 0.220 279 D C 0.467 176.692 176.300 -0.124 0.000 1.150 279 D CA 0.209 54.163 54.000 -0.078 0.000 0.831 279 D CB -0.088 40.684 40.800 -0.047 0.000 0.981 279 D HN 0.166 nan 8.370 nan 0.000 0.500 280 M N -0.175 119.323 119.600 -0.169 0.000 2.755 280 M HA 0.552 5.032 4.480 -0.001 0.000 0.298 280 M C -0.694 175.522 176.300 -0.140 0.000 1.251 280 M CA -0.781 54.403 55.300 -0.192 0.000 0.817 280 M CB 3.017 35.417 32.600 -0.333 0.000 1.760 280 M HN -0.240 nan 8.290 nan 0.000 0.473 281 M N 0.877 120.402 119.600 -0.125 0.000 2.484 281 M HA 0.386 4.865 4.480 -0.001 0.000 0.289 281 M C -1.481 174.671 176.300 -0.246 0.000 1.206 281 M CA -0.527 54.647 55.300 -0.209 0.000 0.892 281 M CB 3.140 35.566 32.600 -0.291 0.000 1.712 281 M HN 0.620 nan 8.290 nan 0.000 0.462 282 Q N 1.953 121.561 119.800 -0.321 0.000 2.340 282 Q HA 0.658 4.998 4.340 -0.001 0.000 0.268 282 Q C -2.084 173.700 176.000 -0.360 0.000 1.031 282 Q CA -0.436 55.281 55.803 -0.144 0.000 0.804 282 Q CB 1.686 30.496 28.738 0.120 0.000 1.286 282 Q HN 0.585 nan 8.270 nan 0.000 0.448 283 F N 2.491 122.567 119.950 0.210 0.000 2.507 283 F HA 0.364 4.890 4.527 -0.001 0.000 0.328 283 F C -0.441 175.438 175.800 0.132 0.000 1.136 283 F CA -0.682 57.374 58.000 0.093 0.000 0.930 283 F CB 1.741 40.853 39.000 0.187 0.000 1.166 283 F HN 0.455 nan 8.300 nan 0.000 0.436 284 E N 2.654 122.907 120.200 0.090 0.000 2.275 284 E HA 0.343 4.692 4.350 -0.001 0.000 0.270 284 E C -1.786 174.678 176.600 -0.227 0.000 0.882 284 E CA -0.904 55.569 56.400 0.121 0.000 0.758 284 E CB 2.047 31.838 29.700 0.151 0.000 1.195 284 E HN 0.519 nan 8.360 nan 0.000 0.419 285 W N 2.294 123.514 121.300 -0.134 0.000 2.516 285 W HA 0.328 4.987 4.660 -0.001 0.000 0.343 285 W C -0.897 175.505 176.519 -0.195 0.000 1.094 285 W CA -0.841 56.406 57.345 -0.164 0.000 1.250 285 W CB 1.594 31.054 29.460 0.001 0.000 1.308 285 W HN 0.609 nan 8.180 nan 0.000 0.588 286 Y N 1.085 121.721 120.300 0.561 0.000 2.805 286 Y HA 0.280 4.830 4.550 -0.001 0.000 0.339 286 Y C 0.135 176.316 175.900 0.469 0.000 1.012 286 Y CA -0.825 57.575 58.100 0.500 0.000 1.262 286 Y CB 0.254 38.865 38.460 0.252 0.000 1.100 286 Y HN -0.135 nan 8.280 nan 0.000 0.559 287 V N 4.878 125.122 119.914 0.550 0.000 2.432 287 V HA 0.278 4.397 4.120 -0.001 0.000 0.271 287 V C -2.235 173.938 176.094 0.132 0.000 1.046 287 V CA -2.269 60.200 62.300 0.282 0.000 0.945 287 V CB 1.025 33.014 31.823 0.277 0.000 0.992 287 V HN 0.415 nan 8.190 nan 0.000 0.471 288 P HA 0.273 nan 4.420 nan 0.000 0.271 288 P C 0.472 177.658 177.300 -0.190 0.000 1.226 288 P CA 0.228 63.205 63.100 -0.206 0.000 0.765 288 P CB 0.842 32.184 31.700 -0.597 0.000 0.835 289 I N 1.678 122.183 120.570 -0.109 0.000 2.899 289 I HA 0.066 4.235 4.170 -0.001 0.000 0.257 289 I C 0.669 176.724 176.117 -0.104 0.000 1.115 289 I CA 0.967 62.168 61.300 -0.165 0.000 1.451 289 I CB 0.161 37.992 38.000 -0.282 0.000 1.251 289 I HN 0.415 nan 8.210 nan 0.000 0.456 290 D N -1.201 119.169 120.400 -0.049 0.000 2.825 290 D HA 0.008 4.647 4.640 -0.001 0.000 0.327 290 D C 0.205 176.528 176.300 0.039 0.000 1.277 290 D CA -0.519 53.471 54.000 -0.017 0.000 0.950 290 D CB 0.118 40.910 40.800 -0.014 0.000 1.438 290 D HN 0.141 nan 8.370 nan 0.000 0.526 291 E N -0.824 119.405 120.200 0.048 0.000 2.418 291 E HA -0.044 4.305 4.350 -0.001 0.000 0.197 291 E C 0.229 176.887 176.600 0.096 0.000 1.026 291 E CA 0.631 57.082 56.400 0.085 0.000 0.862 291 E CB -0.362 29.378 29.700 0.066 0.000 0.799 291 E HN 0.302 nan 8.360 nan 0.000 0.518 292 N N 0.136 118.882 118.700 0.076 0.000 2.184 292 N HA 0.039 4.779 4.740 -0.001 0.000 0.206 292 N C -0.326 175.240 175.510 0.092 0.000 1.151 292 N CA 0.375 53.473 53.050 0.079 0.000 0.878 292 N CB 1.563 40.082 38.487 0.053 0.000 1.014 292 N HN 0.101 nan 8.380 nan 0.000 0.512 293 T N 0.401 115.010 114.554 0.092 0.000 2.883 293 T HA 0.359 4.708 4.350 -0.001 0.000 0.301 293 T C -1.761 173.012 174.700 0.122 0.000 1.158 293 T CA -0.561 61.578 62.100 0.064 0.000 1.007 293 T CB 1.577 70.417 68.868 -0.047 0.000 1.186 293 T HN 0.288 nan 8.240 nan 0.000 0.499 294 H N 0.864 119.949 119.070 0.024 0.000 3.008 294 H HA 0.433 4.988 4.556 -0.001 0.000 0.354 294 H C -2.006 173.372 175.328 0.083 0.000 1.252 294 H CA -0.733 55.356 56.048 0.068 0.000 1.117 294 H CB 0.476 30.389 29.762 0.252 0.000 1.857 294 H HN 0.521 nan 8.280 nan 0.000 0.547 295 Y N 1.193 121.643 120.300 0.251 0.000 2.316 295 Y HA 0.144 4.693 4.550 -0.000 0.000 0.331 295 Y C -0.244 175.945 175.900 0.481 0.000 1.083 295 Y CA -0.405 57.838 58.100 0.238 0.000 1.206 295 Y CB 0.572 39.150 38.460 0.197 0.000 1.195 295 Y HN 0.508 nan 8.280 nan 0.000 0.497 296 Y N 5.927 126.490 120.300 0.438 0.000 2.700 296 Y HA 0.279 4.829 4.550 -0.001 0.000 0.333 296 Y C -1.467 174.668 175.900 0.392 0.000 1.036 296 Y CA -2.318 56.059 58.100 0.461 0.000 1.287 296 Y CB -0.495 38.191 38.460 0.377 0.000 1.132 296 Y HN 0.518 nan 8.280 nan 0.000 0.510 297 F N 5.925 126.010 119.950 0.225 0.000 2.377 297 F HA 0.364 4.890 4.527 -0.001 0.000 0.360 297 F C -0.106 175.738 175.800 0.072 0.000 1.147 297 F CA -0.213 57.818 58.000 0.051 0.000 1.170 297 F CB 0.263 39.234 39.000 -0.048 0.000 1.339 297 F HN 0.436 nan 8.300 nan 0.000 0.552 298 Q N 3.443 123.144 119.800 -0.164 0.000 2.241 298 Q HA 0.502 4.842 4.340 -0.001 0.000 0.254 298 Q C -0.326 175.769 176.000 0.159 0.000 0.917 298 Q CA -0.713 55.073 55.803 -0.029 0.000 0.919 298 Q CB 1.855 30.481 28.738 -0.186 0.000 1.237 298 Q HN 0.648 nan 8.270 nan 0.000 0.434 299 T N -0.528 114.244 114.554 0.364 0.000 2.933 299 T HA 0.664 5.014 4.350 -0.001 0.000 0.305 299 T C -0.874 174.107 174.700 0.468 0.000 1.092 299 T CA -0.833 61.541 62.100 0.455 0.000 1.008 299 T CB 0.809 70.102 68.868 0.708 0.000 1.102 299 T HN 0.409 nan 8.240 nan 0.000 0.469 300 L N 2.089 123.549 121.223 0.394 0.000 2.356 300 L HA 0.776 5.116 4.340 -0.001 0.000 0.277 300 L C 0.554 177.658 176.870 0.390 0.000 0.996 300 L CA -0.957 54.098 54.840 0.359 0.000 0.822 300 L CB 2.025 44.307 42.059 0.373 0.000 1.256 300 L HN 1.046 nan 8.230 nan 0.000 0.413 301 G N 2.047 111.054 108.800 0.345 0.000 2.448 301 G HA2 0.651 4.611 3.960 -0.001 0.000 0.324 301 G HA3 0.651 4.611 3.960 -0.001 0.000 0.324 301 G C -1.463 173.422 174.900 -0.024 0.000 1.203 301 G CA -0.407 44.846 45.100 0.256 0.000 0.954 301 G HN 0.514 nan 8.290 nan 0.000 0.480 302 K N 2.130 122.356 120.400 -0.290 0.000 2.565 302 K HA 0.447 4.766 4.320 -0.001 0.000 0.251 302 K C -2.964 173.427 176.600 -0.348 0.000 0.956 302 K CA -1.517 54.499 56.287 -0.451 0.000 0.809 302 K CB 2.992 34.915 32.500 -0.962 0.000 1.267 302 K HN 0.197 nan 8.250 nan 0.000 0.438 303 P HA 0.088 nan 4.420 nan 0.000 0.268 303 P C -1.085 176.127 177.300 -0.147 0.000 1.204 303 P CA -0.340 62.678 63.100 -0.137 0.000 0.768 303 P CB 0.536 32.185 31.700 -0.085 0.000 0.842 304 C N 3.121 122.353 119.300 -0.113 0.000 2.481 304 C HA 0.544 5.004 4.460 -0.001 0.000 0.324 304 C C 1.347 176.308 174.990 -0.049 0.000 1.170 304 C CA -0.126 58.845 59.018 -0.078 0.000 1.361 304 C CB 1.150 28.851 27.740 -0.067 0.000 1.977 304 C HN 0.626 nan 8.230 nan 0.000 0.459 305 A N 2.968 125.768 122.820 -0.033 0.000 2.238 305 A HA 0.293 4.613 4.320 -0.001 0.000 0.210 305 A C 0.469 178.043 177.584 -0.017 0.000 1.179 305 A CA 0.565 52.587 52.037 -0.025 0.000 0.827 305 A CB -0.290 18.698 19.000 -0.020 0.000 0.856 305 A HN 1.046 nan 8.150 nan 0.000 0.488 306 N N -3.059 115.634 118.700 -0.011 0.000 3.185 306 N HA 0.239 4.978 4.740 -0.001 0.000 0.238 306 N C -0.826 174.686 175.510 0.004 0.000 1.451 306 N CA -0.326 52.721 53.050 -0.005 0.000 0.888 306 N CB -0.030 38.456 38.487 -0.002 0.000 1.413 306 N HN -0.195 nan 8.380 nan 0.000 0.511 307 D N -0.079 120.323 120.400 0.004 0.000 2.228 307 D HA -0.152 4.487 4.640 -0.001 0.000 0.203 307 D C 0.815 177.127 176.300 0.019 0.000 0.988 307 D CA 1.585 55.591 54.000 0.010 0.000 0.864 307 D CB 0.095 40.898 40.800 0.005 0.000 0.928 307 D HN 0.663 nan 8.370 nan 0.000 0.469 308 E N 0.658 120.868 120.200 0.018 0.000 2.017 308 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 308 E C 2.007 178.631 176.600 0.040 0.000 0.997 308 E CA 0.956 57.371 56.400 0.024 0.000 0.804 308 E CB -0.148 29.563 29.700 0.018 0.000 0.757 308 E HN 0.394 nan 8.360 nan 0.000 0.448 309 E N 0.793 121.016 120.200 0.038 0.000 2.110 309 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 309 E C 2.199 178.859 176.600 0.100 0.000 0.988 309 E CA 0.763 57.197 56.400 0.057 0.000 0.804 309 E CB -0.120 29.595 29.700 0.025 0.000 0.745 309 E HN 0.166 nan 8.360 nan 0.000 0.458 310 R N 0.945 121.494 120.500 0.081 0.000 2.073 310 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 310 R C 2.337 178.715 176.300 0.128 0.000 1.134 310 R CA 1.369 57.542 56.100 0.121 0.000 0.952 310 R CB -0.184 30.155 30.300 0.064 0.000 0.850 310 R HN -0.095 nan 8.270 nan 0.000 0.433 311 K N 1.416 121.861 120.400 0.076 0.000 2.057 311 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 311 K C 1.907 178.550 176.600 0.071 0.000 1.049 311 K CA 1.620 57.939 56.287 0.054 0.000 0.931 311 K CB -0.060 32.460 32.500 0.033 0.000 0.714 311 K HN -0.011 nan 8.250 nan 0.000 0.440 312 K N -0.992 119.465 120.400 0.095 0.000 2.057 312 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 312 K C 2.140 178.845 176.600 0.175 0.000 1.049 312 K CA 1.426 57.777 56.287 0.108 0.000 0.931 312 K CB -0.395 32.167 32.500 0.104 0.000 0.714 312 K HN 0.203 nan 8.250 nan 0.000 0.440 313 Y N 2.242 122.589 120.300 0.079 0.000 2.145 313 Y HA -0.207 4.342 4.550 -0.001 0.000 0.286 313 Y C 2.235 178.232 175.900 0.162 0.000 1.145 313 Y CA 1.888 60.066 58.100 0.131 0.000 1.148 313 Y CB -0.423 38.088 38.460 0.085 0.000 0.981 313 Y HN 0.180 nan 8.280 nan 0.000 0.507 314 E N 0.343 120.521 120.200 -0.037 0.000 2.209 314 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 314 E C 1.906 178.503 176.600 -0.006 0.000 0.993 314 E CA 1.609 57.940 56.400 -0.113 0.000 0.819 314 E CB -0.058 29.607 29.700 -0.060 0.000 0.745 314 E HN 0.729 nan 8.360 nan 0.000 0.477 315 Q N -0.154 119.656 119.800 0.016 0.000 2.083 315 Q HA -0.125 4.215 4.340 -0.001 0.000 0.198 315 Q C 2.113 178.097 176.000 -0.027 0.000 0.969 315 Q CA 1.314 57.118 55.803 0.001 0.000 0.838 315 Q CB -0.045 28.697 28.738 0.005 0.000 0.900 315 Q HN 0.364 nan 8.270 nan 0.000 0.436 316 E N 0.384 120.583 120.200 -0.001 0.000 2.106 316 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 316 E C 1.684 178.188 176.600 -0.161 0.000 0.984 316 E CA 0.823 57.162 56.400 -0.102 0.000 0.806 316 E CB -0.194 29.548 29.700 0.070 0.000 0.750 316 E HN 0.212 nan 8.360 nan 0.000 0.458 317 F N 2.528 122.405 119.950 -0.122 0.000 2.046 317 F HA -0.231 4.295 4.527 -0.001 0.000 0.297 317 F C 2.183 177.924 175.800 -0.099 0.000 1.123 317 F CA 1.618 59.576 58.000 -0.070 0.000 1.199 317 F CB 0.049 38.870 39.000 -0.299 0.000 0.972 317 F HN -0.133 nan 8.300 nan 0.000 0.474 318 E N 0.061 120.216 120.200 -0.076 0.000 2.150 318 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 318 E C 2.401 178.880 176.600 -0.201 0.000 0.985 318 E CA 1.464 57.769 56.400 -0.157 0.000 0.814 318 E CB -0.622 29.065 29.700 -0.023 0.000 0.752 318 E HN 0.563 nan 8.360 nan 0.000 0.466 319 S N -0.389 115.194 115.700 -0.194 0.000 2.458 319 S HA 0.058 4.528 4.470 -0.001 0.000 0.223 319 S C 1.836 176.271 174.600 -0.275 0.000 1.019 319 S CA 0.777 58.856 58.200 -0.201 0.000 0.937 319 S CB 0.499 63.597 63.200 -0.170 0.000 0.788 319 S HN 0.093 nan 8.310 nan 0.000 0.511 320 K N -0.267 119.888 120.400 -0.408 0.000 2.524 320 K HA 0.241 4.561 4.320 -0.001 0.000 0.210 320 K C 1.524 177.884 176.600 -0.401 0.000 1.340 320 K CA 0.038 56.013 56.287 -0.520 0.000 0.880 320 K CB -0.514 31.448 32.500 -0.897 0.000 1.616 320 K HN 0.339 nan 8.250 nan 0.000 0.457 321 W N 2.548 123.736 121.300 -0.186 0.000 2.318 321 W HA -0.178 4.482 4.660 -0.001 0.000 0.313 321 W C 2.277 178.602 176.519 -0.323 0.000 1.221 321 W CA 1.179 58.403 57.345 -0.203 0.000 1.266 321 W CB -0.075 29.332 29.460 -0.088 0.000 1.150 321 W HN 0.237 nan 8.180 nan 0.000 0.496 322 K N 0.509 120.647 120.400 -0.438 0.000 1.985 322 K HA -0.192 4.128 4.320 -0.001 0.000 0.210 322 K C -0.442 176.049 176.600 -0.182 0.000 1.047 322 K CA 1.940 57.921 56.287 -0.510 0.000 0.932 322 K CB -1.359 30.631 32.500 -0.850 0.000 0.716 322 K HN -0.017 nan 8.250 nan 0.000 0.439 323 P HA -0.144 nan 4.420 nan 0.000 0.220 323 P C 1.525 178.828 177.300 0.005 0.000 1.152 323 P CA 1.379 64.441 63.100 -0.063 0.000 0.812 323 P CB -0.015 31.633 31.700 -0.086 0.000 0.792 324 M N -1.209 118.393 119.600 0.003 0.000 2.357 324 M HA 0.086 4.565 4.480 -0.001 0.000 0.266 324 M C 1.872 178.266 176.300 0.156 0.000 1.095 324 M CA 1.412 56.751 55.300 0.065 0.000 1.156 324 M CB -0.055 32.557 32.600 0.019 0.000 1.365 324 M HN -0.110 nan 8.290 nan 0.000 0.447 325 A N 0.249 123.170 122.820 0.170 0.000 1.941 325 A HA 0.139 4.459 4.320 -0.001 0.000 0.214 325 A C 1.772 179.525 177.584 0.283 0.000 1.368 325 A CA 0.126 52.283 52.037 0.200 0.000 0.651 325 A CB -0.848 18.203 19.000 0.085 0.000 1.064 325 A HN 0.428 nan 8.150 nan 0.000 0.492 326 L N -0.402 120.944 121.223 0.206 0.000 2.129 326 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 326 L C 2.420 179.434 176.870 0.239 0.000 1.087 326 L CA 1.944 56.914 54.840 0.217 0.000 0.757 326 L CB -0.460 41.669 42.059 0.118 0.000 0.896 326 L HN 0.550 nan 8.230 nan 0.000 0.434 327 E N -0.980 119.334 120.200 0.189 0.000 2.207 327 E HA 0.019 4.369 4.350 -0.001 0.000 0.197 327 E C 2.172 178.903 176.600 0.219 0.000 0.914 327 E CA 0.554 57.067 56.400 0.190 0.000 0.914 327 E CB -0.218 29.550 29.700 0.113 0.000 0.893 327 E HN 0.355 nan 8.360 nan 0.000 0.479 328 G N 0.550 109.469 108.800 0.198 0.000 2.450 328 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.220 328 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.220 328 G C 1.224 176.304 174.900 0.299 0.000 1.130 328 G CA 0.607 45.832 45.100 0.210 0.000 0.760 328 G HN 0.145 nan 8.290 nan 0.000 0.557 329 F N 0.852 120.918 119.950 0.193 0.000 2.298 329 F HA 0.236 4.763 4.527 -0.000 0.000 0.282 329 F C 2.303 178.282 175.800 0.299 0.000 1.045 329 F CA 0.772 58.904 58.000 0.221 0.000 1.280 329 F CB -0.116 39.003 39.000 0.199 0.000 1.114 329 F HN 0.098 nan 8.300 nan 0.000 0.546 330 N N 0.359 119.359 118.700 0.499 0.000 2.453 330 N HA -0.158 4.581 4.740 -0.001 0.000 0.183 330 N C 1.136 176.847 175.510 0.334 0.000 1.041 330 N CA 0.592 53.916 53.050 0.456 0.000 0.900 330 N CB -0.165 38.688 38.487 0.609 0.000 0.961 330 N HN 0.200 nan 8.380 nan 0.000 0.443 331 N N 1.245 120.122 118.700 0.294 0.000 2.149 331 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 331 N C 0.885 176.529 175.510 0.223 0.000 1.019 331 N CA 0.991 54.202 53.050 0.269 0.000 0.857 331 N CB -0.197 38.445 38.487 0.258 0.000 0.997 331 N HN 0.268 nan 8.380 nan 0.000 0.426 332 D N 0.667 121.145 120.400 0.131 0.000 2.219 332 D HA -0.104 4.535 4.640 -0.001 0.000 0.205 332 D C 0.963 176.869 176.300 -0.658 0.000 0.970 332 D CA 0.731 54.608 54.000 -0.205 0.000 0.851 332 D CB -0.087 40.601 40.800 -0.186 0.000 0.943 332 D HN 0.316 nan 8.370 nan 0.000 0.488 333 D N 0.569 120.821 120.400 -0.246 0.000 2.144 333 D HA -0.066 4.574 4.640 -0.001 0.000 0.200 333 D C 2.355 178.495 176.300 -0.266 0.000 0.978 333 D CA 0.289 54.145 54.000 -0.241 0.000 0.833 333 D CB 0.067 40.859 40.800 -0.014 0.000 0.961 333 D HN 0.297 nan 8.370 nan 0.000 0.470 334 I N 1.544 122.038 120.570 -0.126 0.000 2.127 334 I HA -0.229 3.940 4.170 -0.001 0.000 0.241 334 I C 2.755 178.886 176.117 0.023 0.000 1.075 334 I CA 1.042 62.330 61.300 -0.021 0.000 1.334 334 I CB -0.463 37.612 38.000 0.126 0.000 1.040 334 I HN 0.238 nan 8.210 nan 0.000 0.405 335 W N 1.638 122.942 121.300 0.007 0.000 2.519 335 W HA 0.077 4.736 4.660 -0.001 0.000 0.266 335 W C 2.238 178.745 176.519 -0.019 0.000 1.253 335 W CA 0.709 58.053 57.345 -0.002 0.000 1.274 335 W CB -1.041 28.417 29.460 -0.003 0.000 1.114 335 W HN 0.066 nan 8.180 nan 0.000 0.596 336 A N 2.174 124.656 122.820 -0.563 0.000 1.898 336 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 336 A C 2.232 179.698 177.584 -0.197 0.000 1.181 336 A CA 1.769 53.514 52.037 -0.488 0.000 0.620 336 A CB -0.801 17.812 19.000 -0.643 0.000 0.819 336 A HN 0.302 nan 8.150 nan 0.000 0.442 337 R N -0.108 120.286 120.500 -0.178 0.000 2.073 337 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 337 R C 2.050 178.338 176.300 -0.021 0.000 1.134 337 R CA 1.656 57.686 56.100 -0.116 0.000 0.952 337 R CB -0.397 29.848 30.300 -0.091 0.000 0.850 337 R HN 0.675 nan 8.270 nan 0.000 0.433 338 E N 0.553 120.776 120.200 0.040 0.000 2.204 338 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 338 E C 1.912 178.564 176.600 0.086 0.000 0.990 338 E CA 1.000 57.450 56.400 0.084 0.000 0.821 338 E CB -0.074 29.701 29.700 0.124 0.000 0.750 338 E HN 0.378 nan 8.360 nan 0.000 0.477 339 A N 0.717 123.594 122.820 0.094 0.000 2.067 339 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 339 A C 1.991 179.612 177.584 0.062 0.000 1.158 339 A CA 0.886 52.979 52.037 0.094 0.000 0.661 339 A CB -0.233 18.845 19.000 0.130 0.000 0.801 339 A HN 0.142 nan 8.150 nan 0.000 0.452 340 M N -0.914 118.720 119.600 0.056 0.000 2.502 340 M HA 0.010 4.489 4.480 -0.001 0.000 0.243 340 M C 1.659 178.068 176.300 0.181 0.000 1.130 340 M CA 0.156 55.530 55.300 0.124 0.000 1.055 340 M CB 0.107 32.766 32.600 0.097 0.000 1.457 340 M HN 0.222 nan 8.290 nan 0.000 0.488 341 V N 0.992 120.969 119.914 0.105 0.000 2.252 341 V HA -0.327 3.793 4.120 -0.001 0.000 0.249 341 V C 1.793 177.947 176.094 0.101 0.000 1.056 341 V CA 2.124 64.482 62.300 0.097 0.000 1.022 341 V CB -0.622 31.245 31.823 0.072 0.000 0.641 341 V HN 0.434 nan 8.190 nan 0.000 0.445 342 D N -0.616 119.836 120.400 0.087 0.000 2.104 342 D HA -0.202 4.438 4.640 -0.001 0.000 0.194 342 D C 1.907 178.250 176.300 0.071 0.000 0.994 342 D CA 1.404 55.445 54.000 0.068 0.000 0.830 342 D CB -0.425 40.410 40.800 0.058 0.000 0.959 342 D HN 0.437 nan 8.370 nan 0.000 0.452 343 F N 0.204 120.073 119.950 -0.134 0.000 2.171 343 F HA -0.204 4.322 4.527 -0.002 0.000 0.300 343 F C 1.659 177.159 175.800 -0.499 0.000 1.090 343 F CA 1.187 58.995 58.000 -0.320 0.000 1.293 343 F CB -0.319 38.425 39.000 -0.426 0.000 1.013 343 F HN -0.024 nan 8.300 nan 0.000 0.486 344 Y N -1.031 119.139 120.300 -0.217 0.000 2.462 344 Y HA 0.357 4.907 4.550 -0.000 0.000 0.261 344 Y C 2.176 177.967 175.900 -0.181 0.000 1.146 344 Y CA 0.322 58.171 58.100 -0.419 0.000 1.283 344 Y CB -0.800 37.316 38.460 -0.574 0.000 1.090 344 Y HN 0.064 nan 8.280 nan 0.000 0.526 345 A N 0.681 123.508 122.820 0.011 0.000 1.940 345 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 345 A C 1.578 179.180 177.584 0.030 0.000 1.176 345 A CA 2.180 54.240 52.037 0.039 0.000 0.631 345 A CB -0.580 18.440 19.000 0.033 0.000 0.814 345 A HN 0.486 nan 8.150 nan 0.000 0.446 346 D N -2.054 118.335 120.400 -0.019 0.000 2.342 346 D HA 0.090 4.730 4.640 -0.001 0.000 0.221 346 D C -0.219 176.089 176.300 0.014 0.000 1.101 346 D CA 0.516 54.511 54.000 -0.008 0.000 0.837 346 D CB -0.270 40.509 40.800 -0.036 0.000 0.938 346 D HN 0.376 nan 8.370 nan 0.000 0.508 347 D N 0.071 120.506 120.400 0.058 0.000 2.978 347 D HA -0.170 4.470 4.640 -0.001 0.000 0.205 347 D C 1.154 177.524 176.300 0.117 0.000 1.093 347 D CA 0.743 54.879 54.000 0.226 0.000 1.006 347 D CB -0.654 40.281 40.800 0.226 0.000 1.116 347 D HN 0.352 nan 8.370 nan 0.000 0.419 348 K N 0.056 120.376 120.400 -0.134 0.000 2.228 348 K HA 0.064 4.383 4.320 -0.001 0.000 0.202 348 K C 2.221 178.504 176.600 -0.527 0.000 1.051 348 K CA 1.037 57.185 56.287 -0.232 0.000 0.960 348 K CB -0.249 32.110 32.500 -0.235 0.000 0.743 348 K HN 0.332 nan 8.250 nan 0.000 0.458 349 G N 0.340 108.513 108.800 -1.045 0.000 2.448 349 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.219 349 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.219 349 G C 1.097 175.513 174.900 -0.808 0.000 1.127 349 G CA 0.218 44.166 45.100 -1.919 0.000 0.766 349 G HN 0.344 nan 8.290 nan 0.000 0.552 350 W N -0.345 120.908 121.300 -0.079 0.000 2.611 350 W HA 0.158 4.818 4.660 -0.001 0.000 0.251 350 W C 2.081 178.695 176.519 0.158 0.000 1.265 350 W CA -0.050 57.437 57.345 0.235 0.000 1.295 350 W CB 0.107 29.714 29.460 0.245 0.000 1.129 350 W HN 0.039 nan 8.180 nan 0.000 0.630 351 V N -0.581 119.436 119.914 0.172 0.000 3.151 351 V HA -0.037 4.083 4.120 -0.001 0.000 0.241 351 V C 1.609 177.744 176.094 0.067 0.000 1.173 351 V CA 0.936 63.308 62.300 0.120 0.000 1.154 351 V CB -0.197 31.661 31.823 0.058 0.000 0.898 351 V HN 0.058 nan 8.190 nan 0.000 0.473 352 N N 0.938 119.614 118.700 -0.040 0.000 2.422 352 N HA 0.000 4.740 4.740 -0.001 0.000 0.181 352 N C 0.784 176.431 175.510 0.227 0.000 1.080 352 N CA 0.069 53.149 53.050 0.050 0.000 0.893 352 N CB 0.093 38.582 38.487 0.003 0.000 0.973 352 N HN 0.751 nan 8.380 nan 0.000 0.456 353 E N 1.102 121.452 120.200 0.250 0.000 2.442 353 E HA 0.032 4.381 4.350 -0.001 0.000 0.262 353 E C -0.350 176.373 176.600 0.205 0.000 1.004 353 E CA 0.377 56.980 56.400 0.338 0.000 0.928 353 E CB 0.753 30.670 29.700 0.361 0.000 0.937 353 E HN 0.116 nan 8.360 nan 0.000 0.446 354 I N 3.890 124.536 120.570 0.126 0.000 2.390 354 I HA 0.182 4.351 4.170 -0.001 0.000 0.283 354 I C -0.128 176.043 176.117 0.091 0.000 1.016 354 I CA -0.654 60.700 61.300 0.090 0.000 1.151 354 I CB 0.602 38.618 38.000 0.028 0.000 1.293 354 I HN 0.400 nan 8.210 nan 0.000 0.458 355 L N 6.025 127.343 121.223 0.158 0.000 2.439 355 L HA 0.494 4.833 4.340 -0.001 0.000 0.261 355 L C -0.169 176.874 176.870 0.288 0.000 1.153 355 L CA -0.521 54.450 54.840 0.218 0.000 0.808 355 L CB 0.679 42.872 42.059 0.223 0.000 1.126 355 L HN 0.442 nan 8.230 nan 0.000 0.460 356 F N -1.083 118.884 119.950 0.029 0.000 2.691 356 F HA 0.528 5.055 4.527 -0.000 0.000 0.334 356 F C 0.976 176.785 175.800 0.015 0.000 1.107 356 F CA -1.657 56.354 58.000 0.017 0.000 0.991 356 F CB 0.342 39.341 39.000 -0.001 0.000 1.400 356 F HN 0.366 nan 8.300 nan 0.000 0.503 357 E N 0.746 120.850 120.200 -0.161 0.000 2.086 357 E HA -0.215 4.135 4.350 -0.001 0.000 0.205 357 E C 2.116 178.511 176.600 -0.341 0.000 1.027 357 E CA 3.277 59.529 56.400 -0.247 0.000 0.830 357 E CB -0.601 28.973 29.700 -0.209 0.000 0.751 357 E HN 0.677 nan 8.360 nan 0.000 0.456 358 S N 0.523 115.836 115.700 -0.644 0.000 2.469 358 S HA -0.138 4.332 4.470 -0.001 0.000 0.238 358 S C 1.088 175.536 174.600 -0.254 0.000 0.998 358 S CA 1.050 58.992 58.200 -0.431 0.000 0.957 358 S CB -0.116 62.798 63.200 -0.476 0.000 0.764 358 S HN 0.115 nan 8.310 nan 0.000 0.514 359 D N 1.604 121.906 120.400 -0.163 0.000 2.378 359 D HA 0.012 4.651 4.640 -0.001 0.000 0.227 359 D C 1.565 177.847 176.300 -0.030 0.000 1.012 359 D CA 0.307 54.293 54.000 -0.024 0.000 0.905 359 D CB -0.124 40.742 40.800 0.111 0.000 0.895 359 D HN 0.483 nan 8.370 nan 0.000 0.532 360 E N 0.822 120.987 120.200 -0.058 0.000 2.153 360 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 360 E C 2.033 178.624 176.600 -0.015 0.000 0.988 360 E CA 0.484 56.871 56.400 -0.023 0.000 0.811 360 E CB -0.005 29.675 29.700 -0.034 0.000 0.746 360 E HN 0.257 nan 8.360 nan 0.000 0.466 361 A N 1.136 123.910 122.820 -0.076 0.000 1.898 361 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 361 A C 2.298 179.987 177.584 0.174 0.000 1.181 361 A CA 0.988 52.990 52.037 -0.057 0.000 0.620 361 A CB -0.551 18.143 19.000 -0.510 0.000 0.819 361 A HN 0.157 nan 8.150 nan 0.000 0.442 362 I N -0.549 120.061 120.570 0.067 0.000 2.252 362 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 362 I C 2.326 178.431 176.117 -0.019 0.000 1.102 362 I CA 0.931 62.302 61.300 0.119 0.000 1.385 362 I CB -0.254 37.762 38.000 0.026 0.000 1.064 362 I HN 0.142 nan 8.210 nan 0.000 0.414 363 V N 1.107 120.964 119.914 -0.095 0.000 2.332 363 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 363 V C 2.705 178.732 176.094 -0.110 0.000 1.055 363 V CA 2.036 64.209 62.300 -0.213 0.000 1.038 363 V CB -0.942 30.872 31.823 -0.015 0.000 0.651 363 V HN 0.501 nan 8.190 nan 0.000 0.450 364 A N -0.140 122.690 122.820 0.017 0.000 1.902 364 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 364 A C 2.166 179.754 177.584 0.006 0.000 1.181 364 A CA 1.814 53.878 52.037 0.044 0.000 0.623 364 A CB -0.782 18.279 19.000 0.103 0.000 0.818 364 A HN 0.819 nan 8.150 nan 0.000 0.443 365 W N 0.973 122.180 121.300 -0.154 0.000 2.381 365 W HA -0.176 4.484 4.660 -0.001 0.000 0.301 365 W C 2.021 178.302 176.519 -0.397 0.000 1.205 365 W CA 1.525 58.701 57.345 -0.282 0.000 1.285 365 W CB -0.345 28.928 29.460 -0.310 0.000 1.133 365 W HN 0.303 nan 8.180 nan 0.000 0.521 366 R N 0.546 120.511 120.500 -0.892 0.000 2.096 366 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 366 R C 2.400 178.313 176.300 -0.645 0.000 1.127 366 R CA 1.905 57.219 56.100 -1.310 0.000 0.968 366 R CB -0.356 29.112 30.300 -1.388 0.000 0.861 366 R HN 0.183 nan 8.270 nan 0.000 0.440 367 K N 0.565 120.789 120.400 -0.294 0.000 2.062 367 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 367 K C 2.177 178.688 176.600 -0.148 0.000 1.051 367 K CA 0.920 57.163 56.287 -0.074 0.000 0.941 367 K CB -0.203 32.322 32.500 0.042 0.000 0.719 367 K HN 0.101 nan 8.250 nan 0.000 0.440 368 L N 1.010 122.120 121.223 -0.189 0.000 2.046 368 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 368 L C 2.327 179.066 176.870 -0.218 0.000 1.077 368 L CA 1.556 56.336 54.840 -0.100 0.000 0.747 368 L CB -0.326 41.693 42.059 -0.067 0.000 0.896 368 L HN 0.104 nan 8.230 nan 0.000 0.432 369 A N -1.223 121.265 122.820 -0.553 0.000 1.933 369 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 369 A C 2.373 179.747 177.584 -0.349 0.000 1.175 369 A CA 1.938 53.614 52.037 -0.601 0.000 0.628 369 A CB -0.824 17.558 19.000 -1.031 0.000 0.814 369 A HN 0.530 nan 8.150 nan 0.000 0.444 370 S N -0.268 115.299 115.700 -0.222 0.000 2.383 370 S HA -0.123 4.347 4.470 -0.001 0.000 0.227 370 S C 1.724 176.233 174.600 -0.151 0.000 1.026 370 S CA 1.493 59.649 58.200 -0.073 0.000 0.981 370 S CB -0.209 63.004 63.200 0.022 0.000 0.818 370 S HN 0.743 nan 8.310 nan 0.000 0.472 371 E N -0.303 119.759 120.200 -0.231 0.000 2.318 371 E HA 0.029 4.379 4.350 -0.001 0.000 0.193 371 E C 0.812 177.049 176.600 -0.604 0.000 0.998 371 E CA 0.596 56.760 56.400 -0.394 0.000 0.859 371 E CB 0.115 29.536 29.700 -0.465 0.000 0.812 371 E HN 0.526 nan 8.360 nan 0.000 0.492 372 H N 0.161 119.149 119.070 -0.136 0.000 2.923 372 H HA 0.110 4.666 4.556 -0.001 0.000 0.268 372 H C -0.056 175.193 175.328 -0.132 0.000 1.148 372 H CA -0.239 55.748 56.048 -0.102 0.000 1.146 372 H CB 0.048 29.776 29.762 -0.056 0.000 1.607 372 H HN 0.180 nan 8.280 nan 0.000 0.566 373 N N 0.825 119.376 118.700 -0.248 0.000 2.415 373 N HA -0.068 4.671 4.740 -0.001 0.000 0.248 373 N C 0.680 176.158 175.510 -0.053 0.000 1.271 373 N CA 0.041 52.866 53.050 -0.375 0.000 0.913 373 N CB 0.880 38.539 38.487 -1.381 0.000 1.129 373 N HN -0.145 nan 8.380 nan 0.000 0.444 374 Q N -0.125 119.759 119.800 0.139 0.000 2.222 374 Q HA 0.284 4.623 4.340 -0.001 0.000 0.206 374 Q C -0.114 175.897 176.000 0.018 0.000 0.877 374 Q CA 0.118 55.903 55.803 -0.030 0.000 0.958 374 Q CB 0.226 28.785 28.738 -0.299 0.000 1.075 374 Q HN 0.853 nan 8.270 nan 0.000 0.483 375 G N 0.571 109.426 108.800 0.092 0.000 2.301 375 G HA2 0.082 4.041 3.960 -0.001 0.000 0.290 375 G HA3 0.082 4.041 3.960 -0.001 0.000 0.290 375 G C -1.357 173.685 174.900 0.236 0.000 1.669 375 G CA -0.963 44.209 45.100 0.120 0.000 0.945 375 G HN 0.010 nan 8.290 nan 0.000 0.710 376 I N 1.547 122.238 120.570 0.200 0.000 2.304 376 I HA 0.328 4.498 4.170 -0.001 0.000 0.291 376 I C 0.651 176.818 176.117 0.084 0.000 1.018 376 I CA -0.795 60.631 61.300 0.211 0.000 1.260 376 I CB 1.180 39.292 38.000 0.188 0.000 1.390 376 I HN 0.679 nan 8.210 nan 0.000 0.475 377 Q N 5.524 125.320 119.800 -0.007 0.000 2.313 377 Q HA 0.274 4.613 4.340 -0.001 0.000 0.266 377 Q C -0.067 175.981 176.000 0.081 0.000 0.989 377 Q CA 0.099 55.833 55.803 -0.115 0.000 0.890 377 Q CB 0.748 29.392 28.738 -0.157 0.000 1.200 377 Q HN 0.826 nan 8.270 nan 0.000 0.396 378 T N 0.496 115.246 114.554 0.326 0.000 2.942 378 T HA 0.261 4.611 4.350 -0.001 0.000 0.289 378 T C 0.583 175.388 174.700 0.175 0.000 1.044 378 T CA -0.774 61.467 62.100 0.235 0.000 1.023 378 T CB 1.432 70.425 68.868 0.209 0.000 1.123 378 T HN 0.555 nan 8.240 nan 0.000 0.512 379 Q N 0.687 120.543 119.800 0.092 0.000 2.226 379 Q HA 0.085 4.424 4.340 -0.001 0.000 0.204 379 Q C 2.198 178.231 176.000 0.055 0.000 0.975 379 Q CA 2.064 57.905 55.803 0.064 0.000 0.866 379 Q CB -1.006 27.756 28.738 0.041 0.000 0.915 379 Q HN 0.891 nan 8.270 nan 0.000 0.440 380 A N -0.934 121.906 122.820 0.033 0.000 1.930 380 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 380 A C 1.635 179.203 177.584 -0.028 0.000 1.175 380 A CA 1.594 53.617 52.037 -0.022 0.000 0.627 380 A CB -0.790 18.163 19.000 -0.078 0.000 0.815 380 A HN 0.599 nan 8.150 nan 0.000 0.443 381 H N -1.061 118.026 119.070 0.029 0.000 2.421 381 H HA -0.065 4.490 4.556 -0.001 0.000 0.298 381 H C 2.015 177.363 175.328 0.033 0.000 1.087 381 H CA 1.624 57.692 56.048 0.034 0.000 1.330 381 H CB 0.009 29.788 29.762 0.030 0.000 1.388 381 H HN 0.284 nan 8.280 nan 0.000 0.526 382 V N 0.025 120.023 119.914 0.141 0.000 2.323 382 V HA -0.214 3.905 4.120 -0.001 0.000 0.244 382 V C 2.359 178.487 176.094 0.057 0.000 1.041 382 V CA 1.922 64.273 62.300 0.084 0.000 1.025 382 V CB -0.390 31.466 31.823 0.056 0.000 0.656 382 V HN 0.589 nan 8.190 nan 0.000 0.451 383 S N -0.575 115.149 115.700 0.041 0.000 2.439 383 S HA 0.384 4.854 4.470 -0.001 0.000 0.224 383 S C 1.044 175.654 174.600 0.016 0.000 1.029 383 S CA 0.581 58.795 58.200 0.023 0.000 0.946 383 S CB 0.612 63.820 63.200 0.013 0.000 0.797 383 S HN 1.183 nan 8.310 nan 0.000 0.504 384 G N 0.944 109.752 108.800 0.013 0.000 2.404 384 G HA2 0.221 4.181 3.960 -0.001 0.000 0.230 384 G HA3 0.221 4.181 3.960 -0.001 0.000 0.230 384 G C -0.890 173.999 174.900 -0.018 0.000 1.516 384 G CA -1.095 44.008 45.100 0.005 0.000 1.026 384 G HN 0.332 nan 8.290 nan 0.000 0.660 385 L N 1.529 122.730 121.223 -0.036 0.000 2.543 385 L HA 0.280 4.620 4.340 -0.001 0.000 0.285 385 L C 0.966 177.838 176.870 0.004 0.000 1.236 385 L CA 0.555 55.354 54.840 -0.069 0.000 0.871 385 L CB 0.415 42.422 42.059 -0.087 0.000 1.121 385 L HN 0.758 nan 8.230 nan 0.000 0.501 386 E N 2.147 122.355 120.200 0.014 0.000 2.293 386 E HA 0.639 4.989 4.350 -0.001 0.000 0.270 386 E C -1.247 175.428 176.600 0.126 0.000 0.879 386 E CA -1.000 55.421 56.400 0.035 0.000 0.756 386 E CB 2.176 31.871 29.700 -0.008 0.000 1.208 386 E HN 0.725 nan 8.360 nan 0.000 0.428 387 H N -0.293 118.779 119.070 0.004 0.000 3.123 387 H HA 0.473 5.029 4.556 -0.001 0.000 0.346 387 H C -1.744 173.657 175.328 0.122 0.000 1.138 387 H CA -0.723 55.353 56.048 0.046 0.000 1.273 387 H CB 1.511 31.282 29.762 0.015 0.000 1.926 387 H HN 0.711 nan 8.280 nan 0.000 0.524 388 H N 1.086 120.183 119.070 0.045 0.000 3.690 388 H HA 0.529 5.084 4.556 -0.001 0.000 0.330 388 H C -0.606 174.896 175.328 0.290 0.000 1.693 388 H CA -0.580 55.528 56.048 0.101 0.000 1.349 388 H CB 1.718 31.518 29.762 0.065 0.000 1.539 388 H HN 0.916 nan 8.280 nan 0.000 0.757 389 H N 0.000 118.971 119.070 -0.165 0.000 2.539 389 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 389 H CA 0.000 55.944 56.048 -0.173 0.000 1.023 389 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496