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 3hw9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGXGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.725 177.584 0.235 0.000 1.274 1 A CA 0.000 52.204 52.037 0.278 0.000 0.836 1 A CB 0.000 19.206 19.000 0.343 0.000 0.831 2 E N 1.663 121.962 120.200 0.166 0.000 2.265 2 E HA 0.376 4.726 4.350 -0.001 0.000 0.272 2 E C 0.748 177.436 176.600 0.145 0.000 1.067 2 E CA 0.192 56.681 56.400 0.150 0.000 0.900 2 E CB 0.218 29.981 29.700 0.105 0.000 1.017 2 E HN 0.617 nan 8.360 nan 0.000 0.431 3 I N 2.189 122.863 120.570 0.173 0.000 4.187 3 I HA 0.297 4.466 4.170 -0.001 0.000 0.326 3 I C -0.270 175.973 176.117 0.209 0.000 1.302 3 I CA -0.426 60.975 61.300 0.168 0.000 1.196 3 I CB 0.453 38.554 38.000 0.169 0.000 1.095 3 I HN 0.321 nan 8.210 nan 0.000 0.411 4 Y N 1.837 122.173 120.300 0.060 0.000 2.457 4 Y HA 0.597 5.146 4.550 -0.001 0.000 0.343 4 Y C -1.254 174.674 175.900 0.046 0.000 0.994 4 Y CA -1.158 56.969 58.100 0.044 0.000 1.031 4 Y CB 1.673 40.153 38.460 0.035 0.000 1.246 4 Y HN 0.042 nan 8.280 nan 0.000 0.449 5 N N 4.205 122.673 118.700 -0.387 0.000 2.785 5 N HA 0.211 4.950 4.740 -0.001 0.000 0.224 5 N C -2.117 173.193 175.510 -0.334 0.000 1.448 5 N CA -0.359 52.562 53.050 -0.215 0.000 0.748 5 N CB 0.329 38.766 38.487 -0.084 0.000 1.385 5 N HN 0.449 nan 8.380 nan 0.000 0.538 6 K N 0.764 120.919 120.400 -0.409 0.000 2.422 6 K HA 0.370 4.689 4.320 -0.001 0.000 0.251 6 K C -0.603 175.993 176.600 -0.007 0.000 0.933 6 K CA -0.457 55.682 56.287 -0.246 0.000 0.798 6 K CB 1.524 33.797 32.500 -0.380 0.000 1.238 6 K HN 0.262 nan 8.250 nan 0.000 0.428 7 D N 0.931 121.334 120.400 0.006 0.000 2.837 7 D HA -0.179 4.460 4.640 -0.001 0.000 0.230 7 D C 0.722 177.056 176.300 0.057 0.000 1.152 7 D CA 1.696 55.722 54.000 0.044 0.000 0.736 7 D CB -1.196 39.646 40.800 0.071 0.000 1.084 7 D HN 1.032 nan 8.370 nan 0.000 0.429 8 G N -0.098 108.728 108.800 0.045 0.000 2.148 8 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.254 8 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.254 8 G C 0.053 175.003 174.900 0.084 0.000 0.981 8 G CA 0.415 45.549 45.100 0.057 0.000 0.670 8 G HN 0.634 nan 8.290 nan 0.000 0.528 9 N N 0.137 118.902 118.700 0.109 0.000 2.443 9 N HA 0.588 5.328 4.740 -0.001 0.000 0.269 9 N C -0.362 175.271 175.510 0.206 0.000 0.985 9 N CA -0.785 52.361 53.050 0.159 0.000 0.921 9 N CB 0.827 39.424 38.487 0.184 0.000 1.195 9 N HN 0.515 nan 8.380 nan 0.000 0.492 10 K N 1.225 121.731 120.400 0.176 0.000 2.292 10 K HA 0.653 4.973 4.320 -0.001 0.000 0.257 10 K C -1.321 175.404 176.600 0.208 0.000 0.940 10 K CA -0.799 55.599 56.287 0.186 0.000 0.811 10 K CB 1.573 34.143 32.500 0.116 0.000 1.120 10 K HN 0.064 nan 8.250 nan 0.000 0.428 11 V N 2.476 122.539 119.914 0.249 0.000 2.448 11 V HA 0.346 4.466 4.120 -0.001 0.000 0.295 11 V C -0.895 175.335 176.094 0.227 0.000 1.025 11 V CA -0.645 61.785 62.300 0.216 0.000 0.859 11 V CB 1.596 33.507 31.823 0.147 0.000 0.988 11 V HN 0.933 nan 8.190 nan 0.000 0.431 12 D N 4.255 124.808 120.400 0.255 0.000 2.454 12 D HA 0.282 4.922 4.640 -0.001 0.000 0.247 12 D C -0.970 175.543 176.300 0.356 0.000 1.129 12 D CA -0.436 53.728 54.000 0.273 0.000 0.877 12 D CB 1.871 42.810 40.800 0.232 0.000 1.082 12 D HN 0.424 nan 8.370 nan 0.000 0.537 13 L N 6.401 127.818 121.223 0.323 0.000 2.283 13 L HA 0.258 4.597 4.340 -0.001 0.000 0.287 13 L C -0.969 176.114 176.870 0.354 0.000 1.073 13 L CA -0.236 54.795 54.840 0.317 0.000 0.822 13 L CB -0.097 42.145 42.059 0.305 0.000 1.186 13 L HN 0.254 nan 8.230 nan 0.000 0.436 14 Y N 3.140 123.486 120.300 0.076 0.000 2.621 14 Y HA 1.026 5.576 4.550 -0.001 0.000 0.334 14 Y C 0.176 175.712 175.900 -0.606 0.000 1.074 14 Y CA -0.811 57.085 58.100 -0.339 0.000 1.149 14 Y CB 1.539 39.858 38.460 -0.234 0.000 1.302 14 Y HN 0.703 nan 8.280 nan 0.000 0.501 15 G N 0.724 108.939 108.800 -0.976 0.000 2.338 15 G HA2 0.483 4.442 3.960 -0.001 0.000 0.295 15 G HA3 0.483 4.442 3.960 -0.001 0.000 0.295 15 G C -2.365 172.263 174.900 -0.453 0.000 1.461 15 G CA -1.205 43.547 45.100 -0.581 0.000 0.817 15 G HN 1.016 nan 8.290 nan 0.000 0.556 16 K N -1.134 119.232 120.400 -0.057 0.000 2.527 16 K HA 0.825 5.145 4.320 -0.001 0.000 0.260 16 K C -0.901 175.744 176.600 0.076 0.000 0.937 16 K CA -0.873 55.434 56.287 0.034 0.000 0.826 16 K CB 2.529 35.025 32.500 -0.007 0.000 1.359 16 K HN 1.416 nan 8.250 nan 0.000 0.434 17 A N 2.241 125.133 122.820 0.119 0.000 2.267 17 A HA 0.531 4.851 4.320 -0.001 0.000 0.315 17 A C -0.912 176.647 177.584 -0.041 0.000 1.297 17 A CA -0.767 51.296 52.037 0.045 0.000 0.865 17 A CB 0.948 20.021 19.000 0.123 0.000 1.165 17 A HN 0.412 nan 8.150 nan 0.000 0.513 18 V N 2.836 122.608 119.914 -0.237 0.000 2.313 18 V HA 0.491 4.611 4.120 -0.001 0.000 0.278 18 V C 0.944 176.950 176.094 -0.148 0.000 1.017 18 V CA -0.225 61.923 62.300 -0.254 0.000 0.823 18 V CB 1.341 32.808 31.823 -0.594 0.000 1.010 18 V HN 1.019 nan 8.190 nan 0.000 0.443 19 G N 5.148 113.918 108.800 -0.051 0.000 2.519 19 G HA2 0.478 4.438 3.960 -0.001 0.000 0.306 19 G HA3 0.478 4.438 3.960 -0.001 0.000 0.306 19 G C -0.853 174.050 174.900 0.006 0.000 0.965 19 G CA -0.032 45.060 45.100 -0.012 0.000 1.291 19 G HN 0.498 nan 8.290 nan 0.000 0.450 20 L N 2.214 123.466 121.223 0.049 0.000 2.362 20 L HA 0.771 5.111 4.340 -0.001 0.000 0.271 20 L C -0.852 176.114 176.870 0.161 0.000 1.002 20 L CA -1.156 53.751 54.840 0.111 0.000 0.818 20 L CB 2.323 44.491 42.059 0.182 0.000 1.298 20 L HN 0.584 nan 8.230 nan 0.000 0.420 21 H N 2.327 121.462 119.070 0.107 0.000 2.806 21 H HA 0.594 5.150 4.556 -0.001 0.000 0.367 21 H C -1.765 173.674 175.328 0.184 0.000 1.136 21 H CA -0.387 55.679 56.048 0.029 0.000 1.178 21 H CB 1.309 30.992 29.762 -0.130 0.000 1.718 21 H HN 0.479 nan 8.280 nan 0.000 0.540 22 Y N 3.471 123.402 120.300 -0.615 0.000 2.409 22 Y HA 0.374 4.924 4.550 -0.001 0.000 0.339 22 Y C -0.931 174.708 175.900 -0.435 0.000 1.033 22 Y CA -1.110 56.827 58.100 -0.273 0.000 1.094 22 Y CB 0.947 39.337 38.460 -0.117 0.000 1.210 22 Y HN 0.509 nan 8.280 nan 0.000 0.456 23 F N 1.583 121.663 119.950 0.218 0.000 2.427 23 F HA 0.634 5.161 4.527 -0.001 0.000 0.348 23 F C 0.048 175.936 175.800 0.146 0.000 1.125 23 F CA -0.254 57.861 58.000 0.193 0.000 0.989 23 F CB 1.663 40.778 39.000 0.191 0.000 1.165 23 F HN 0.278 nan 8.300 nan 0.000 0.442 24 S N 1.448 117.311 115.700 0.271 0.000 2.588 24 S HA 0.441 4.910 4.470 -0.001 0.000 0.269 24 S C -1.280 173.412 174.600 0.153 0.000 1.157 24 S CA -1.332 56.981 58.200 0.189 0.000 0.824 24 S CB 2.231 65.516 63.200 0.142 0.000 1.126 24 S HN 0.547 nan 8.310 nan 0.000 0.464 25 K N 0.583 121.055 120.400 0.120 0.000 2.172 25 K HA 0.743 5.062 4.320 -0.001 0.000 0.276 25 K C 0.426 177.069 176.600 0.072 0.000 1.013 25 K CA -0.190 56.155 56.287 0.095 0.000 0.913 25 K CB 0.775 33.325 32.500 0.084 0.000 1.055 25 K HN 1.048 nan 8.250 nan 0.000 0.461 29 E N 0.518 120.719 120.200 0.002 0.000 2.072 29 E HA -0.024 4.325 4.350 -0.001 0.000 0.190 29 E C 1.162 177.752 176.600 -0.016 0.000 0.982 29 E CA 0.369 56.760 56.400 -0.015 0.000 0.803 29 E CB 0.064 29.750 29.700 -0.023 0.000 0.755 29 E HN 0.426 nan 8.360 nan 0.000 0.453 30 N N 0.850 119.550 118.700 -0.001 0.000 2.455 30 N HA 0.014 4.754 4.740 -0.001 0.000 0.258 30 N C -1.021 174.503 175.510 0.024 0.000 1.158 30 N CA -0.041 53.011 53.050 0.004 0.000 0.893 30 N CB 0.380 38.873 38.487 0.009 0.000 1.173 30 N HN 0.079 nan 8.380 nan 0.000 0.503 31 S N -1.293 114.424 115.700 0.027 0.000 2.740 31 S HA 0.197 4.666 4.470 -0.001 0.000 0.300 31 S C 0.594 175.223 174.600 0.049 0.000 1.147 31 S CA -0.752 57.477 58.200 0.050 0.000 0.871 31 S CB 1.028 64.267 63.200 0.066 0.000 1.173 31 S HN 0.196 nan 8.310 nan 0.000 0.510 32 Y N 1.159 121.401 120.300 -0.097 0.000 2.153 32 Y HA 0.234 4.783 4.550 -0.001 0.000 0.289 32 Y C 1.983 177.808 175.900 -0.125 0.000 1.127 32 Y CA 2.215 60.213 58.100 -0.170 0.000 1.131 32 Y CB -0.769 37.479 38.460 -0.352 0.000 0.995 32 Y HN 0.806 nan 8.280 nan 0.000 0.505 33 G N -1.305 107.426 108.800 -0.115 0.000 2.944 33 G HA2 0.444 4.404 3.960 -0.001 0.000 0.220 33 G HA3 0.444 4.404 3.960 -0.001 0.000 0.220 33 G C 0.427 175.500 174.900 0.288 0.000 1.100 33 G CA 0.363 45.509 45.100 0.075 0.000 0.780 33 G HN 0.908 nan 8.290 nan 0.000 0.539 34 G N -0.228 108.685 108.800 0.189 0.000 2.526 34 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.250 34 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.250 34 G C -1.160 173.847 174.900 0.180 0.000 1.289 34 G CA -0.157 45.026 45.100 0.139 0.000 0.947 34 G HN 0.668 nan 8.290 nan 0.000 0.517 35 N N 0.201 118.939 118.700 0.063 0.000 2.287 35 N HA 0.629 5.368 4.740 -0.001 0.000 0.289 35 N C 0.127 175.554 175.510 -0.137 0.000 1.066 35 N CA 0.863 53.913 53.050 -0.001 0.000 0.841 35 N CB 1.821 40.326 38.487 0.031 0.000 1.599 35 N HN 2.463 nan 8.380 nan 0.000 0.476 36 G N 2.077 110.659 108.800 -0.364 0.000 2.318 36 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.367 36 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.367 36 G C -1.582 172.904 174.900 -0.691 0.000 1.260 36 G CA -0.780 44.052 45.100 -0.445 0.000 1.055 36 G HN 0.642 nan 8.290 nan 0.000 0.484 37 D N 0.256 120.483 120.400 -0.288 0.000 2.351 37 D HA 0.579 5.218 4.640 -0.001 0.000 0.251 37 D C 1.084 177.269 176.300 -0.191 0.000 1.137 37 D CA 0.007 53.928 54.000 -0.132 0.000 0.879 37 D CB 0.454 41.265 40.800 0.018 0.000 1.181 37 D HN 0.290 nan 8.370 nan 0.000 0.448 38 M N 2.791 122.285 119.600 -0.177 0.000 2.911 38 M HA 0.111 4.591 4.480 -0.001 0.000 0.381 38 M C -0.387 175.931 176.300 0.030 0.000 1.287 38 M CA -0.347 54.832 55.300 -0.201 0.000 0.858 38 M CB 0.026 32.282 32.600 -0.573 0.000 1.385 38 M HN 0.240 nan 8.290 nan 0.000 0.504 39 T N 2.343 116.929 114.554 0.053 0.000 2.888 39 T HA 0.304 4.654 4.350 -0.001 0.000 0.301 39 T C -0.436 174.370 174.700 0.177 0.000 1.001 39 T CA 0.483 62.635 62.100 0.087 0.000 1.147 39 T CB 0.088 68.984 68.868 0.046 0.000 0.931 39 T HN 0.424 nan 8.240 nan 0.000 0.541 40 Y N -0.028 120.297 120.300 0.043 0.000 2.625 40 Y HA 0.775 5.324 4.550 -0.001 0.000 0.338 40 Y C -1.069 174.894 175.900 0.106 0.000 1.123 40 Y CA -1.869 56.271 58.100 0.067 0.000 1.046 40 Y CB 0.951 39.433 38.460 0.036 0.000 1.299 40 Y HN 0.726 nan 8.280 nan 0.000 0.464 41 A N 2.730 125.695 122.820 0.243 0.000 2.435 41 A HA 0.901 5.220 4.320 -0.001 0.000 0.304 41 A C -1.195 176.606 177.584 0.361 0.000 1.064 41 A CA -1.160 50.988 52.037 0.185 0.000 0.727 41 A CB 1.660 20.755 19.000 0.159 0.000 1.284 41 A HN 0.687 nan 8.150 nan 0.000 0.415 42 R N 0.183 120.837 120.500 0.257 0.000 2.778 42 R HA 0.805 5.144 4.340 -0.001 0.000 0.277 42 R C -1.766 174.634 176.300 0.167 0.000 0.977 42 R CA -0.743 55.494 56.100 0.229 0.000 0.950 42 R CB 1.774 32.169 30.300 0.159 0.000 1.165 42 R HN 0.665 nan 8.270 nan 0.000 0.474 43 L N -0.523 120.750 121.223 0.084 0.000 2.505 43 L HA 0.729 5.068 4.340 -0.001 0.000 0.259 43 L C -0.962 175.662 176.870 -0.411 0.000 0.952 43 L CA 0.034 54.858 54.840 -0.026 0.000 0.840 43 L CB 2.476 44.700 42.059 0.276 0.000 1.358 43 L HN 0.809 nan 8.230 nan 0.000 0.409 44 G N 2.078 110.549 108.800 -0.549 0.000 2.355 44 G HA2 0.468 4.427 3.960 -0.001 0.000 0.296 44 G HA3 0.468 4.427 3.960 -0.001 0.000 0.296 44 G C -1.926 172.644 174.900 -0.549 0.000 1.507 44 G CA -0.365 44.334 45.100 -0.668 0.000 0.823 44 G HN 0.793 nan 8.290 nan 0.000 0.569 45 F N -0.663 119.262 119.950 -0.042 0.000 2.507 45 F HA 0.916 5.442 4.527 -0.001 0.000 0.327 45 F C -0.198 175.756 175.800 0.257 0.000 1.068 45 F CA -1.552 56.511 58.000 0.105 0.000 0.965 45 F CB 2.437 41.531 39.000 0.156 0.000 1.192 45 F HN 0.480 nan 8.300 nan 0.000 0.476 46 K N 1.966 122.672 120.400 0.510 0.000 2.604 46 K HA 0.615 4.934 4.320 -0.001 0.000 0.247 46 K C -0.765 176.029 176.600 0.324 0.000 0.956 46 K CA -0.569 55.935 56.287 0.361 0.000 0.896 46 K CB 1.388 34.053 32.500 0.276 0.000 1.131 46 K HN 1.120 nan 8.250 nan 0.000 0.440 47 G N 2.300 111.293 108.800 0.320 0.000 2.454 47 G HA2 0.461 4.420 3.960 -0.001 0.000 0.329 47 G HA3 0.461 4.420 3.960 -0.001 0.000 0.329 47 G C -1.439 173.596 174.900 0.225 0.000 1.177 47 G CA -0.337 44.915 45.100 0.254 0.000 0.951 47 G HN 0.571 nan 8.290 nan 0.000 0.485 48 E N -0.427 119.888 120.200 0.192 0.000 2.311 48 E HA 0.461 4.811 4.350 -0.001 0.000 0.281 48 E C -1.571 175.123 176.600 0.157 0.000 0.905 48 E CA -0.572 55.941 56.400 0.189 0.000 0.778 48 E CB 2.292 32.086 29.700 0.156 0.000 1.240 48 E HN 0.472 nan 8.360 nan 0.000 0.410 49 T N 2.609 117.255 114.554 0.153 0.000 2.887 49 T HA 0.297 4.647 4.350 -0.001 0.000 0.288 49 T C -1.162 173.608 174.700 0.117 0.000 1.021 49 T CA -0.613 61.561 62.100 0.123 0.000 1.000 49 T CB 1.449 70.379 68.868 0.104 0.000 1.034 49 T HN 0.322 nan 8.240 nan 0.000 0.467 50 Q N 4.666 124.525 119.800 0.099 0.000 2.421 50 Q HA 0.336 4.676 4.340 -0.001 0.000 0.242 50 Q C 0.869 176.919 176.000 0.084 0.000 1.024 50 Q CA -0.156 55.702 55.803 0.092 0.000 0.891 50 Q CB 1.231 30.015 28.738 0.076 0.000 1.222 50 Q HN 0.738 nan 8.270 nan 0.000 0.483 51 I N 1.543 122.168 120.570 0.092 0.000 2.235 51 I HA -0.236 3.933 4.170 -0.001 0.000 0.241 51 I C 0.773 176.937 176.117 0.078 0.000 1.085 51 I CA 1.195 62.543 61.300 0.079 0.000 1.378 51 I CB 0.146 38.194 38.000 0.080 0.000 1.076 51 I HN 0.565 nan 8.210 nan 0.000 0.415 52 N N -2.321 116.437 118.700 0.096 0.000 3.574 52 N HA 0.190 4.930 4.740 -0.001 0.000 0.340 52 N C 0.203 175.768 175.510 0.091 0.000 1.650 52 N CA -0.464 52.641 53.050 0.091 0.000 0.762 52 N CB 0.489 39.036 38.487 0.101 0.000 2.206 52 N HN -0.303 nan 8.380 nan 0.000 0.621 53 S N -1.167 114.583 115.700 0.082 0.000 2.453 53 S HA 0.014 4.483 4.470 -0.001 0.000 0.231 53 S C -0.072 174.566 174.600 0.064 0.000 1.005 53 S CA 0.916 59.154 58.200 0.064 0.000 0.949 53 S CB -0.383 62.846 63.200 0.048 0.000 0.774 53 S HN 0.504 nan 8.310 nan 0.000 0.510 54 D N -0.278 120.180 120.400 0.097 0.000 2.482 54 D HA 0.231 4.870 4.640 -0.001 0.000 0.251 54 D C 0.022 176.438 176.300 0.192 0.000 1.073 54 D CA -0.041 53.999 54.000 0.066 0.000 0.892 54 D CB 0.098 40.875 40.800 -0.038 0.000 1.202 54 D HN 0.209 nan 8.370 nan 0.000 0.496 55 L N 1.243 122.645 121.223 0.298 0.000 2.307 55 L HA 0.451 4.790 4.340 -0.001 0.000 0.282 55 L C -0.728 176.268 176.870 0.210 0.000 1.051 55 L CA 0.297 55.339 54.840 0.335 0.000 0.804 55 L CB 1.733 43.950 42.059 0.264 0.000 1.197 55 L HN -0.227 nan 8.230 nan 0.000 0.431 56 T N 3.651 118.337 114.554 0.220 0.000 2.991 56 T HA 0.655 5.004 4.350 -0.001 0.000 0.303 56 T C -0.227 174.615 174.700 0.238 0.000 1.015 56 T CA -0.505 61.718 62.100 0.205 0.000 1.007 56 T CB 1.469 70.457 68.868 0.201 0.000 1.034 56 T HN 0.838 nan 8.240 nan 0.000 0.446 57 G N 2.086 110.999 108.800 0.188 0.000 2.371 57 G HA2 0.699 4.659 3.960 -0.001 0.000 0.326 57 G HA3 0.699 4.659 3.960 -0.001 0.000 0.326 57 G C -1.302 173.727 174.900 0.215 0.000 1.127 57 G CA -0.733 44.447 45.100 0.132 0.000 0.885 57 G HN 0.727 nan 8.290 nan 0.000 0.477 58 Y N -0.717 119.655 120.300 0.120 0.000 2.562 58 Y HA 0.822 5.371 4.550 -0.001 0.000 0.345 58 Y C -0.073 175.880 175.900 0.087 0.000 1.045 58 Y CA -1.595 56.572 58.100 0.112 0.000 1.028 58 Y CB 1.698 40.233 38.460 0.125 0.000 1.297 58 Y HN 0.844 nan 8.280 nan 0.000 0.463 59 G N 1.582 110.507 108.800 0.209 0.000 2.753 59 G HA2 0.520 4.479 3.960 -0.001 0.000 0.297 59 G HA3 0.520 4.479 3.960 -0.001 0.000 0.297 59 G C -2.456 172.444 174.900 0.001 0.000 1.430 59 G CA -0.897 44.236 45.100 0.054 0.000 1.040 59 G HN 0.804 nan 8.290 nan 0.000 0.530 60 Q N 0.399 119.956 119.800 -0.404 0.000 2.315 60 Q HA 0.557 4.897 4.340 -0.001 0.000 0.273 60 Q C -2.058 173.629 176.000 -0.521 0.000 1.053 60 Q CA -0.957 54.553 55.803 -0.488 0.000 0.817 60 Q CB 2.892 31.296 28.738 -0.557 0.000 1.326 60 Q HN 0.622 nan 8.270 nan 0.000 0.423 61 W N 3.056 123.818 121.300 -0.897 0.000 2.915 61 W HA 0.576 5.235 4.660 -0.001 0.000 0.337 61 W C -1.665 174.600 176.519 -0.423 0.000 1.102 61 W CA -0.362 56.581 57.345 -0.671 0.000 1.224 61 W CB 1.632 30.581 29.460 -0.851 0.000 1.416 61 W HN 0.644 nan 8.180 nan 0.000 0.503 62 E N 4.241 123.825 120.200 -1.026 0.000 2.308 62 E HA 0.342 4.692 4.350 -0.001 0.000 0.275 62 E C -2.290 173.692 176.600 -1.030 0.000 0.890 62 E CA -0.830 55.017 56.400 -0.922 0.000 0.754 62 E CB 2.195 31.704 29.700 -0.319 0.000 1.207 62 E HN 0.506 nan 8.360 nan 0.000 0.426 63 Y N 2.536 122.209 120.300 -1.045 0.000 2.512 63 Y HA 0.431 4.981 4.550 -0.001 0.000 0.348 63 Y C -1.043 174.549 175.900 -0.514 0.000 0.990 63 Y CA -0.887 56.751 58.100 -0.771 0.000 1.033 63 Y CB 1.856 39.830 38.460 -0.811 0.000 1.259 63 Y HN 0.548 nan 8.280 nan 0.000 0.461 64 N N 3.356 121.642 118.700 -0.691 0.000 2.417 64 N HA 0.385 5.124 4.740 -0.001 0.000 0.274 64 N C -2.048 173.258 175.510 -0.341 0.000 0.987 64 N CA -0.232 52.603 53.050 -0.357 0.000 0.912 64 N CB 0.436 38.715 38.487 -0.347 0.000 1.177 64 N HN 0.381 nan 8.380 nan 0.000 0.490 65 F N 1.455 121.512 119.950 0.178 0.000 2.436 65 F HA 0.397 4.923 4.527 -0.001 0.000 0.340 65 F C 0.444 176.337 175.800 0.155 0.000 1.113 65 F CA -0.769 57.349 58.000 0.196 0.000 1.022 65 F CB 1.584 40.700 39.000 0.194 0.000 1.128 65 F HN 0.175 nan 8.300 nan 0.000 0.466 66 Q N 1.949 121.910 119.800 0.268 0.000 2.278 66 Q HA 0.311 4.651 4.340 -0.001 0.000 0.257 66 Q C 0.782 176.882 176.000 0.166 0.000 0.928 66 Q CA -0.140 55.773 55.803 0.183 0.000 0.932 66 Q CB 1.783 30.569 28.738 0.080 0.000 1.221 66 Q HN 0.983 nan 8.270 nan 0.000 0.434 67 G N 2.224 111.112 108.800 0.146 0.000 3.126 67 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.224 67 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.224 67 G C 0.686 175.622 174.900 0.060 0.000 1.142 67 G CA -0.155 45.002 45.100 0.095 0.000 0.759 67 G HN 0.573 nan 8.290 nan 0.000 0.550 68 N N 0.254 118.983 118.700 0.049 0.000 2.336 68 N HA 0.027 4.767 4.740 -0.001 0.000 0.189 68 N C -0.063 175.454 175.510 0.011 0.000 1.113 68 N CA -0.273 52.787 53.050 0.016 0.000 0.858 68 N CB -0.048 38.429 38.487 -0.018 0.000 0.970 68 N HN -0.005 nan 8.380 nan 0.000 0.471 69 N N 0.825 119.541 118.700 0.026 0.000 2.463 69 N HA 0.126 4.866 4.740 -0.001 0.000 0.270 69 N C 0.278 175.802 175.510 0.024 0.000 1.205 69 N CA -0.244 52.820 53.050 0.023 0.000 0.974 69 N CB 1.301 39.810 38.487 0.036 0.000 1.197 69 N HN 0.317 nan 8.380 nan 0.000 0.504 70 S N -0.659 115.051 115.700 0.018 0.000 2.686 70 S HA 0.263 4.733 4.470 -0.001 0.000 0.270 70 S C 0.548 175.161 174.600 0.022 0.000 1.194 70 S CA -0.533 57.677 58.200 0.017 0.000 0.990 70 S CB 0.972 64.179 63.200 0.011 0.000 1.029 70 S HN 0.519 nan 8.310 nan 0.000 0.560 71 E N -0.115 120.095 120.200 0.018 0.000 2.465 71 E HA 0.191 4.541 4.350 -0.001 0.000 0.191 71 E C 1.139 177.748 176.600 0.016 0.000 1.053 71 E CA -0.025 56.386 56.400 0.018 0.000 0.869 71 E CB 0.056 29.764 29.700 0.013 0.000 0.977 71 E HN 0.732 nan 8.360 nan 0.000 0.483 72 G N 0.823 109.632 108.800 0.014 0.000 3.372 72 G HA2 0.207 4.167 3.960 -0.001 0.000 0.178 72 G HA3 0.207 4.167 3.960 -0.001 0.000 0.178 72 G C 1.112 176.020 174.900 0.013 0.000 1.817 72 G CA 0.424 45.531 45.100 0.011 0.000 0.996 72 G HN 0.194 nan 8.290 nan 0.000 0.559 73 A N 0.254 123.080 122.820 0.010 0.000 1.935 73 A HA 0.104 4.424 4.320 -0.001 0.000 0.214 73 A C 1.601 179.191 177.584 0.011 0.000 1.178 73 A CA 1.829 53.872 52.037 0.009 0.000 0.640 73 A CB -0.277 18.726 19.000 0.005 0.000 0.825 73 A HN 0.539 nan 8.150 nan 0.000 0.447 74 D N -0.000 120.405 120.400 0.010 0.000 2.690 74 D HA 0.360 4.999 4.640 -0.001 0.000 0.236 74 D C 0.994 177.305 176.300 0.019 0.000 1.218 74 D CA 0.587 54.592 54.000 0.009 0.000 0.829 74 D CB 0.189 40.990 40.800 0.001 0.000 1.009 74 D HN 0.272 nan 8.370 nan 0.000 0.482 75 A N 0.321 123.158 122.820 0.028 0.000 2.119 75 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 75 A C 1.890 179.512 177.584 0.065 0.000 1.152 75 A CA 0.654 52.718 52.037 0.045 0.000 0.708 75 A CB 0.049 19.076 19.000 0.044 0.000 0.805 75 A HN 0.117 nan 8.150 nan 0.000 0.460 76 Q N -0.118 119.714 119.800 0.053 0.000 2.194 76 Q HA 0.083 4.423 4.340 -0.001 0.000 0.214 76 Q C -0.445 175.576 176.000 0.035 0.000 0.838 76 Q CA 0.142 55.984 55.803 0.065 0.000 0.972 76 Q CB 0.193 28.967 28.738 0.061 0.000 1.131 76 Q HN 0.465 nan 8.270 nan 0.000 0.498 77 T N 0.911 115.476 114.554 0.018 0.000 2.784 77 T HA 0.305 4.654 4.350 -0.001 0.000 0.291 77 T C 1.070 175.755 174.700 -0.025 0.000 0.942 77 T CA 0.920 63.014 62.100 -0.010 0.000 1.161 77 T CB 0.556 69.415 68.868 -0.016 0.000 0.885 77 T HN 0.540 nan 8.240 nan 0.000 0.534 78 G N 3.535 112.301 108.800 -0.057 0.000 2.141 78 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.242 78 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.242 78 G C -0.094 174.728 174.900 -0.130 0.000 0.982 78 G CA -0.739 44.303 45.100 -0.097 0.000 0.662 78 G HN 0.644 nan 8.290 nan 0.000 0.527 79 N N 1.512 120.150 118.700 -0.102 0.000 2.426 79 N HA 0.568 5.307 4.740 -0.001 0.000 0.257 79 N C 0.133 175.445 175.510 -0.329 0.000 1.002 79 N CA -0.080 52.874 53.050 -0.160 0.000 0.942 79 N CB 1.417 39.949 38.487 0.076 0.000 1.112 79 N HN 0.729 nan 8.380 nan 0.000 0.499 80 K N -0.412 119.517 120.400 -0.786 0.000 2.555 80 K HA 0.422 4.742 4.320 -0.001 0.000 0.279 80 K C -1.185 174.669 176.600 -1.245 0.000 0.986 80 K CA -0.614 55.207 56.287 -0.777 0.000 0.880 80 K CB 0.537 32.790 32.500 -0.411 0.000 1.474 80 K HN 0.132 nan 8.250 nan 0.000 0.433 81 T N 2.230 116.400 114.554 -0.640 0.000 2.749 81 T HA 0.271 4.621 4.350 -0.001 0.000 0.295 81 T C 1.091 175.588 174.700 -0.338 0.000 0.936 81 T CA -0.377 61.505 62.100 -0.364 0.000 1.060 81 T CB 0.960 69.887 68.868 0.098 0.000 0.904 81 T HN 0.456 nan 8.240 nan 0.000 0.500 82 R N 2.145 122.412 120.500 -0.389 0.000 2.057 82 R HA 0.282 4.622 4.340 -0.001 0.000 0.224 82 R C 0.195 176.340 176.300 -0.259 0.000 1.136 82 R CA 0.685 56.588 56.100 -0.330 0.000 0.968 82 R CB 0.123 30.234 30.300 -0.316 0.000 0.863 82 R HN 0.445 nan 8.270 nan 0.000 0.433 83 L N -0.439 120.663 121.223 -0.201 0.000 2.381 83 L HA 0.639 4.979 4.340 -0.001 0.000 0.268 83 L C -1.187 175.701 176.870 0.031 0.000 0.997 83 L CA -0.929 53.891 54.840 -0.032 0.000 0.818 83 L CB 2.366 44.480 42.059 0.092 0.000 1.310 83 L HN 0.045 nan 8.230 nan 0.000 0.416 84 A N 3.699 126.617 122.820 0.163 0.000 2.686 84 A HA 0.658 4.978 4.320 -0.001 0.000 0.299 84 A C -1.174 176.524 177.584 0.190 0.000 1.151 84 A CA -0.347 51.782 52.037 0.154 0.000 0.851 84 A CB 0.245 19.361 19.000 0.194 0.000 1.448 84 A HN 0.594 nan 8.150 nan 0.000 0.404 85 F N -0.409 119.562 119.950 0.036 0.000 2.668 85 F HA 0.945 5.472 4.527 -0.001 0.000 0.309 85 F C -0.388 175.449 175.800 0.061 0.000 1.117 85 F CA -0.870 57.140 58.000 0.018 0.000 0.951 85 F CB 1.352 40.349 39.000 -0.005 0.000 1.323 85 F HN 0.859 nan 8.300 nan 0.000 0.451 86 A N 0.941 123.873 122.820 0.186 0.000 2.422 86 A HA 0.951 5.271 4.320 -0.001 0.000 0.302 86 A C -0.688 176.863 177.584 -0.054 0.000 1.041 86 A CA -0.234 51.817 52.037 0.023 0.000 0.708 86 A CB 1.301 20.314 19.000 0.021 0.000 1.257 86 A HN 1.878 nan 8.150 nan 0.000 0.414 87 G N -0.137 108.377 108.800 -0.478 0.000 2.682 87 G HA2 0.627 4.587 3.960 -0.001 0.000 0.290 87 G HA3 0.627 4.587 3.960 -0.001 0.000 0.290 87 G C -1.849 172.594 174.900 -0.762 0.000 1.425 87 G CA -0.633 44.099 45.100 -0.614 0.000 0.807 87 G HN 0.775 nan 8.290 nan 0.000 0.482 88 L N 0.311 121.421 121.223 -0.188 0.000 2.381 88 L HA 0.572 4.911 4.340 -0.001 0.000 0.274 88 L C -0.440 176.620 176.870 0.316 0.000 0.988 88 L CA -0.956 53.928 54.840 0.074 0.000 0.824 88 L CB 2.455 44.577 42.059 0.105 0.000 1.263 88 L HN 0.453 nan 8.230 nan 0.000 0.410 89 K N 2.203 122.839 120.400 0.394 0.000 2.235 89 K HA 0.360 4.679 4.320 -0.001 0.000 0.266 89 K C -1.511 175.292 176.600 0.339 0.000 0.980 89 K CA -0.252 56.246 56.287 0.352 0.000 0.849 89 K CB 0.794 33.474 32.500 0.299 0.000 1.098 89 K HN 0.365 nan 8.250 nan 0.000 0.445 90 Y N 5.335 125.720 120.300 0.142 0.000 2.805 90 Y HA 0.433 4.982 4.550 -0.001 0.000 0.339 90 Y C 0.541 176.498 175.900 0.096 0.000 1.012 90 Y CA -0.051 58.119 58.100 0.117 0.000 1.262 90 Y CB 0.061 38.596 38.460 0.124 0.000 1.100 90 Y HN 0.909 nan 8.280 nan 0.000 0.559 91 A N 2.964 125.742 122.820 -0.071 0.000 5.110 91 A HA -0.387 3.932 4.320 -0.001 0.000 0.349 91 A C 1.571 179.108 177.584 -0.077 0.000 1.690 91 A CA 2.601 54.556 52.037 -0.138 0.000 0.696 91 A CB -1.529 17.288 19.000 -0.304 0.000 1.479 91 A HN 0.612 nan 8.150 nan 0.000 0.403 92 D N -1.101 119.245 120.400 -0.091 0.000 2.392 92 D HA 0.268 4.908 4.640 -0.001 0.000 0.206 92 D C 1.902 178.233 176.300 0.051 0.000 1.046 92 D CA 0.957 54.952 54.000 -0.008 0.000 0.865 92 D CB 0.026 40.844 40.800 0.031 0.000 0.969 92 D HN 0.303 nan 8.370 nan 0.000 0.509 93 V N 0.671 120.642 119.914 0.095 0.000 2.295 93 V HA 0.106 4.226 4.120 -0.001 0.000 0.246 93 V C 1.557 177.735 176.094 0.141 0.000 1.049 93 V CA 1.644 64.104 62.300 0.266 0.000 1.024 93 V CB -0.623 31.423 31.823 0.371 0.000 0.648 93 V HN 0.398 nan 8.190 nan 0.000 0.447 94 G N -0.427 108.424 108.800 0.085 0.000 2.302 94 G HA2 0.214 4.173 3.960 -0.001 0.000 0.276 94 G HA3 0.214 4.173 3.960 -0.001 0.000 0.276 94 G C -0.617 174.332 174.900 0.082 0.000 1.316 94 G CA -0.160 44.891 45.100 -0.080 0.000 0.988 94 G HN 0.926 nan 8.290 nan 0.000 0.479 95 S N -1.267 114.427 115.700 -0.009 0.000 2.536 95 S HA 0.819 5.289 4.470 -0.001 0.000 0.298 95 S C -1.238 173.562 174.600 0.334 0.000 1.083 95 S CA -0.602 57.726 58.200 0.213 0.000 0.995 95 S CB 2.317 65.641 63.200 0.208 0.000 1.058 95 S HN 1.836 nan 8.310 nan 0.000 0.488 96 F N 2.368 122.472 119.950 0.257 0.000 2.612 96 F HA 0.535 5.062 4.527 0.000 0.000 0.332 96 F C -1.611 174.312 175.800 0.205 0.000 1.167 96 F CA -0.664 57.492 58.000 0.261 0.000 0.970 96 F CB 1.189 40.349 39.000 0.266 0.000 1.234 96 F HN 0.849 nan 8.300 nan 0.000 0.453 97 D N 3.800 124.026 120.400 -0.289 0.000 2.457 97 D HA 0.428 5.067 4.640 -0.001 0.000 0.240 97 D C -1.827 174.305 176.300 -0.280 0.000 1.041 97 D CA -0.602 53.290 54.000 -0.180 0.000 0.861 97 D CB 2.082 42.974 40.800 0.154 0.000 1.394 97 D HN 0.396 nan 8.370 nan 0.000 0.473 98 Y N 0.535 120.712 120.300 -0.205 0.000 2.477 98 Y HA 0.654 5.204 4.550 -0.000 0.000 0.347 98 Y C 0.234 176.160 175.900 0.044 0.000 0.981 98 Y CA 0.343 58.366 58.100 -0.128 0.000 1.033 98 Y CB 1.908 40.299 38.460 -0.115 0.000 1.245 98 Y HN 0.948 nan 8.280 nan 0.000 0.455 99 G N 4.111 112.493 108.800 -0.698 0.000 2.291 99 G HA2 0.010 3.970 3.960 -0.001 0.000 0.249 99 G HA3 0.010 3.970 3.960 -0.001 0.000 0.249 99 G C -1.668 173.052 174.900 -0.300 0.000 1.340 99 G CA -1.126 43.719 45.100 -0.425 0.000 1.017 99 G HN 0.740 nan 8.290 nan 0.000 0.470 100 R N 0.962 121.398 120.500 -0.106 0.000 2.216 100 R HA 0.568 4.908 4.340 -0.001 0.000 0.332 100 R C -0.555 175.699 176.300 -0.078 0.000 1.056 100 R CA -0.284 55.748 56.100 -0.113 0.000 0.901 100 R CB 0.210 30.459 30.300 -0.085 0.000 1.039 100 R HN 0.585 nan 8.270 nan 0.000 0.456 101 N N 2.551 121.124 118.700 -0.212 0.000 2.825 101 N HA 0.174 4.913 4.740 -0.001 0.000 0.253 101 N C -1.597 173.745 175.510 -0.279 0.000 1.426 101 N CA -0.700 52.179 53.050 -0.286 0.000 0.851 101 N CB 0.701 38.904 38.487 -0.475 0.000 1.470 101 N HN 0.287 nan 8.380 nan 0.000 0.517 102 Y N 0.323 120.484 120.300 -0.231 0.000 2.578 102 Y HA 0.286 4.836 4.550 -0.001 0.000 0.339 102 Y C 1.718 177.566 175.900 -0.088 0.000 1.231 102 Y CA 0.733 58.706 58.100 -0.211 0.000 1.461 102 Y CB 0.278 38.579 38.460 -0.266 0.000 1.323 102 Y HN 0.463 nan 8.280 nan 0.000 0.590 103 G N 0.599 109.486 108.800 0.145 0.000 2.634 103 G HA2 0.300 4.260 3.960 -0.001 0.000 0.255 103 G HA3 0.300 4.260 3.960 -0.001 0.000 0.255 103 G C 0.787 175.851 174.900 0.274 0.000 1.205 103 G CA -0.203 45.029 45.100 0.219 0.000 0.884 103 G HN 0.738 nan 8.290 nan 0.000 0.549 104 V N -1.122 118.961 119.914 0.282 0.000 3.217 104 V HA -0.033 4.086 4.120 -0.001 0.000 0.264 104 V C 2.341 178.518 176.094 0.137 0.000 1.135 104 V CA 0.961 63.362 62.300 0.169 0.000 1.142 104 V CB -0.473 31.407 31.823 0.096 0.000 0.754 104 V HN 0.354 nan 8.190 nan 0.000 0.484 105 V N -0.480 119.546 119.914 0.187 0.000 2.871 105 V HA -0.124 3.996 4.120 -0.001 0.000 0.256 105 V C 2.274 178.453 176.094 0.141 0.000 1.082 105 V CA 1.753 64.136 62.300 0.139 0.000 1.105 105 V CB -0.900 31.021 31.823 0.162 0.000 0.713 105 V HN 0.653 nan 8.190 nan 0.000 0.473 106 Y N 1.429 121.779 120.300 0.083 0.000 2.421 106 Y HA -0.176 4.374 4.550 -0.001 0.000 0.292 106 Y C 2.138 178.034 175.900 -0.007 0.000 1.136 106 Y CA 1.233 59.364 58.100 0.052 0.000 1.255 106 Y CB -0.146 38.379 38.460 0.110 0.000 0.991 106 Y HN 0.355 nan 8.280 nan 0.000 0.552 107 D N -0.166 120.253 120.400 0.032 0.000 2.265 107 D HA -0.163 4.477 4.640 -0.001 0.000 0.208 107 D C 1.986 178.171 176.300 -0.192 0.000 0.977 107 D CA 1.324 55.292 54.000 -0.054 0.000 0.871 107 D CB -0.137 40.665 40.800 0.003 0.000 0.925 107 D HN 0.517 nan 8.370 nan 0.000 0.485 108 A N -0.157 122.534 122.820 -0.214 0.000 1.973 108 A HA 0.150 4.469 4.320 -0.001 0.000 0.210 108 A C 2.148 179.545 177.584 -0.312 0.000 1.200 108 A CA -0.056 51.773 52.037 -0.347 0.000 0.707 108 A CB -0.209 18.672 19.000 -0.198 0.000 0.862 108 A HN 0.124 nan 8.150 nan 0.000 0.461 109 L N -0.331 120.743 121.223 -0.249 0.000 2.395 109 L HA 0.039 4.379 4.340 -0.001 0.000 0.218 109 L C 2.375 179.021 176.870 -0.375 0.000 1.130 109 L CA 0.649 55.354 54.840 -0.225 0.000 0.826 109 L CB -0.226 41.771 42.059 -0.105 0.000 0.941 109 L HN 0.470 nan 8.230 nan 0.000 0.451 110 G N -1.443 106.957 108.800 -0.667 0.000 2.776 110 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.209 110 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.209 110 G C 1.153 176.008 174.900 -0.075 0.000 1.145 110 G CA 0.009 44.703 45.100 -0.676 0.000 0.791 110 G HN 0.215 nan 8.290 nan 0.000 0.530 111 Y N 1.747 121.944 120.300 -0.173 0.000 2.263 111 Y HA -0.069 4.481 4.550 -0.001 0.000 0.292 111 Y C 3.081 179.031 175.900 0.082 0.000 1.130 111 Y CA 1.430 59.524 58.100 -0.010 0.000 1.179 111 Y CB -0.366 38.075 38.460 -0.031 0.000 0.998 111 Y HN 0.277 nan 8.280 nan 0.000 0.532 112 T N -3.843 110.812 114.554 0.167 0.000 3.069 112 T HA 0.066 4.415 4.350 -0.001 0.000 0.252 112 T C 0.485 175.237 174.700 0.087 0.000 1.053 112 T CA 0.208 62.387 62.100 0.132 0.000 0.964 112 T CB -0.096 68.820 68.868 0.080 0.000 1.005 112 T HN -0.050 nan 8.240 nan 0.000 0.532 113 D N 1.364 121.788 120.400 0.041 0.000 2.713 113 D HA 0.227 4.866 4.640 -0.001 0.000 0.229 113 D C 0.463 176.768 176.300 0.008 0.000 1.136 113 D CA -0.144 53.880 54.000 0.039 0.000 1.010 113 D CB -0.189 40.643 40.800 0.053 0.000 1.084 113 D HN 0.176 nan 8.370 nan 0.000 0.495 114 M N 1.581 121.183 119.600 0.002 0.000 2.540 114 M HA 0.153 4.632 4.480 -0.001 0.000 0.404 114 M C -0.335 175.932 176.300 -0.054 0.000 1.133 114 M CA -0.217 55.033 55.300 -0.084 0.000 0.900 114 M CB 0.259 32.723 32.600 -0.226 0.000 1.540 114 M HN 0.126 nan 8.290 nan 0.000 0.539 115 L N 1.019 122.245 121.223 0.005 0.000 2.418 115 L HA 0.212 4.552 4.340 -0.001 0.000 0.265 115 L C -0.949 175.879 176.870 -0.071 0.000 1.143 115 L CA -1.457 53.395 54.840 0.020 0.000 0.809 115 L CB 0.051 42.177 42.059 0.111 0.000 1.124 115 L HN -0.070 nan 8.230 nan 0.000 0.456 116 P HA -0.199 nan 4.420 nan 0.000 0.215 116 P C 0.789 177.757 177.300 -0.555 0.000 1.157 116 P CA 1.258 64.132 63.100 -0.376 0.000 0.874 116 P CB 0.423 32.002 31.700 -0.201 0.000 0.790 117 E N -3.002 117.031 120.200 -0.278 0.000 3.203 117 E HA 0.171 4.520 4.350 -0.001 0.000 0.200 117 E C 0.737 177.141 176.600 -0.325 0.000 1.089 117 E CA 0.161 56.361 56.400 -0.333 0.000 1.430 117 E CB -0.370 29.084 29.700 -0.411 0.000 1.328 117 E HN -0.062 nan 8.360 nan 0.000 0.580 118 F N 0.676 120.677 119.950 0.085 0.000 2.317 118 F HA 0.648 5.175 4.527 -0.001 0.000 0.266 118 F C 1.336 177.207 175.800 0.118 0.000 0.913 118 F CA 0.281 58.351 58.000 0.117 0.000 1.117 118 F CB -0.347 38.746 39.000 0.155 0.000 1.980 118 F HN 0.194 nan 8.300 nan 0.000 0.600 119 G N -1.126 107.933 108.800 0.432 0.000 2.758 119 G HA2 0.387 4.347 3.960 -0.001 0.000 0.686 119 G HA3 0.387 4.347 3.960 -0.001 0.000 0.686 119 G C 0.303 175.317 174.900 0.190 0.000 1.389 119 G CA -0.270 45.012 45.100 0.303 0.000 0.845 119 G HN 1.919 nan 8.290 nan 0.000 0.572 120 G N -0.358 108.516 108.800 0.124 0.000 2.298 120 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.287 120 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.287 120 G C 0.539 175.442 174.900 0.006 0.000 1.075 120 G CA 1.084 46.224 45.100 0.067 0.000 0.960 120 G HN 1.306 nan 8.290 nan 0.000 0.502 121 D N -0.347 120.050 120.400 -0.005 0.000 2.219 121 D HA -0.003 4.637 4.640 -0.001 0.000 0.205 121 D C 2.667 178.696 176.300 -0.451 0.000 0.970 121 D CA 1.830 55.755 54.000 -0.125 0.000 0.851 121 D CB -0.052 40.777 40.800 0.049 0.000 0.943 121 D HN 0.629 nan 8.370 nan 0.000 0.488 122 T N -2.045 112.353 114.554 -0.260 0.000 3.085 122 T HA 0.156 4.505 4.350 -0.001 0.000 0.263 122 T C 1.274 175.873 174.700 -0.169 0.000 1.127 122 T CA 0.253 62.230 62.100 -0.205 0.000 1.103 122 T CB -0.063 68.784 68.868 -0.035 0.000 0.921 122 T HN 0.069 nan 8.240 nan 0.000 0.510 123 A N 1.405 124.138 122.820 -0.143 0.000 3.037 123 A HA 0.500 4.819 4.320 -0.001 0.000 0.272 123 A C -0.656 176.895 177.584 -0.055 0.000 1.723 123 A CA -0.754 51.313 52.037 0.049 0.000 1.413 123 A CB -1.200 17.958 19.000 0.263 0.000 1.112 123 A HN 0.536 nan 8.150 nan 0.000 0.606 124 Y N 0.772 121.120 120.300 0.081 0.000 2.359 124 Y HA 0.220 4.770 4.550 -0.001 0.000 0.330 124 Y C 1.185 177.074 175.900 -0.018 0.000 1.143 124 Y CA 0.352 58.471 58.100 0.032 0.000 1.318 124 Y CB 0.899 39.388 38.460 0.048 0.000 1.234 124 Y HN 0.478 nan 8.280 nan 0.000 0.522 125 S N 3.168 118.917 115.700 0.082 0.000 2.565 125 S HA 0.027 4.497 4.470 -0.001 0.000 0.276 125 S C -0.183 174.383 174.600 -0.056 0.000 1.326 125 S CA -0.546 57.626 58.200 -0.047 0.000 1.045 125 S CB 0.103 63.240 63.200 -0.103 0.000 0.918 125 S HN 0.770 nan 8.310 nan 0.000 0.505 126 D N 1.275 121.598 120.400 -0.129 0.000 2.699 126 D HA -0.158 4.482 4.640 -0.001 0.000 0.239 126 D C -0.707 175.468 176.300 -0.208 0.000 1.136 126 D CA 0.852 54.746 54.000 -0.177 0.000 0.668 126 D CB -0.797 39.906 40.800 -0.162 0.000 1.060 126 D HN 0.612 nan 8.370 nan 0.000 0.429 127 D N -1.111 119.193 120.400 -0.160 0.000 2.513 127 D HA 0.331 4.971 4.640 -0.001 0.000 0.295 127 D C 0.803 177.077 176.300 -0.043 0.000 1.202 127 D CA -0.581 53.340 54.000 -0.131 0.000 0.849 127 D CB -0.005 40.872 40.800 0.128 0.000 1.116 127 D HN 0.008 nan 8.370 nan 0.000 0.502 128 F N 0.007 119.825 119.950 -0.221 0.000 2.552 128 F HA -0.426 4.101 4.527 -0.001 0.000 0.715 128 F C 1.039 176.382 175.800 -0.760 0.000 0.486 128 F CA 1.707 59.410 58.000 -0.494 0.000 0.717 128 F CB -1.252 37.583 39.000 -0.276 0.000 1.598 128 F HN 0.303 nan 8.300 nan 0.000 0.270 129 F N -1.701 118.372 119.950 0.204 0.000 2.925 129 F HA 0.297 4.824 4.527 -0.001 0.000 0.355 129 F C 1.454 177.334 175.800 0.134 0.000 1.073 129 F CA 0.433 58.504 58.000 0.118 0.000 1.127 129 F CB 0.011 39.054 39.000 0.072 0.000 1.123 129 F HN 0.030 nan 8.300 nan 0.000 0.551 130 V N -1.985 118.107 119.914 0.296 0.000 2.719 130 V HA 0.460 4.579 4.120 -0.001 0.000 0.252 130 V C 1.043 177.304 176.094 0.278 0.000 1.065 130 V CA 1.479 63.946 62.300 0.278 0.000 1.086 130 V CB -0.897 31.085 31.823 0.265 0.000 0.700 130 V HN 0.176 nan 8.190 nan 0.000 0.467 131 G N -0.440 108.449 108.800 0.147 0.000 3.183 131 G HA2 0.498 4.457 3.960 -0.001 0.000 0.247 131 G HA3 0.498 4.457 3.960 -0.001 0.000 0.247 131 G C -0.976 173.821 174.900 -0.173 0.000 1.211 131 G CA -1.354 43.748 45.100 0.004 0.000 0.835 131 G HN 0.223 nan 8.290 nan 0.000 0.604 132 R N -0.409 119.860 120.500 -0.386 0.000 2.296 132 R HA 0.463 4.802 4.340 -0.001 0.000 0.323 132 R C -0.994 175.120 176.300 -0.310 0.000 1.067 132 R CA -0.039 55.755 56.100 -0.511 0.000 0.946 132 R CB 1.114 31.022 30.300 -0.654 0.000 0.991 132 R HN 0.222 nan 8.270 nan 0.000 0.448 133 V N 2.406 122.156 119.914 -0.273 0.000 2.841 133 V HA 0.615 4.734 4.120 -0.001 0.000 0.310 133 V C -0.146 175.817 176.094 -0.220 0.000 1.090 133 V CA -0.575 61.582 62.300 -0.237 0.000 0.930 133 V CB 2.179 33.851 31.823 -0.252 0.000 1.014 133 V HN 0.877 nan 8.190 nan 0.000 0.425 134 G N 3.093 111.774 108.800 -0.197 0.000 2.415 134 G HA2 0.539 4.498 3.960 -0.001 0.000 0.269 134 G HA3 0.539 4.498 3.960 -0.001 0.000 0.269 134 G C 0.623 175.413 174.900 -0.183 0.000 1.209 134 G CA 0.194 45.186 45.100 -0.180 0.000 0.835 134 G HN 2.178 nan 8.290 nan 0.000 0.534 135 G N -0.570 108.075 108.800 -0.257 0.000 2.470 135 G HA2 0.192 4.151 3.960 -0.001 0.000 0.286 135 G HA3 0.192 4.151 3.960 -0.001 0.000 0.286 135 G C -0.162 174.645 174.900 -0.155 0.000 1.115 135 G CA 0.068 45.007 45.100 -0.269 0.000 1.122 135 G HN 1.958 nan 8.290 nan 0.000 0.522 136 V N -2.055 117.702 119.914 -0.261 0.000 2.577 136 V HA 0.933 5.053 4.120 -0.001 0.000 0.303 136 V C 0.312 176.447 176.094 0.068 0.000 1.042 136 V CA -0.785 61.502 62.300 -0.022 0.000 0.872 136 V CB 1.829 33.625 31.823 -0.045 0.000 0.998 136 V HN 1.875 nan 8.190 nan 0.000 0.423 137 A N 3.134 126.143 122.820 0.316 0.000 2.366 137 A HA 0.705 5.025 4.320 -0.001 0.000 0.322 137 A C 0.407 178.110 177.584 0.199 0.000 1.397 137 A CA -0.293 51.895 52.037 0.251 0.000 0.984 137 A CB -0.126 19.132 19.000 0.430 0.000 1.149 137 A HN 0.937 nan 8.150 nan 0.000 0.540 138 T N 2.781 117.336 114.554 0.001 0.000 2.743 138 T HA 0.344 4.694 4.350 -0.001 0.000 0.292 138 T C -0.726 174.081 174.700 0.178 0.000 0.972 138 T CA 0.042 62.199 62.100 0.095 0.000 0.967 138 T CB 0.203 69.070 68.868 -0.003 0.000 0.926 138 T HN 0.479 nan 8.240 nan 0.000 0.459 139 Y N 4.144 124.583 120.300 0.233 0.000 2.341 139 Y HA 0.520 5.070 4.550 -0.000 0.000 0.340 139 Y C 0.069 176.012 175.900 0.071 0.000 0.997 139 Y CA -1.043 57.214 58.100 0.261 0.000 1.149 139 Y CB 0.575 39.253 38.460 0.363 0.000 1.171 139 Y HN 0.491 nan 8.280 nan 0.000 0.494 140 R N 5.021 125.179 120.500 -0.570 0.000 2.599 140 R HA 0.329 4.669 4.340 -0.001 0.000 0.295 140 R C -1.134 174.617 176.300 -0.914 0.000 0.963 140 R CA -1.028 54.710 56.100 -0.604 0.000 0.883 140 R CB 1.503 31.634 30.300 -0.281 0.000 1.171 140 R HN 0.650 nan 8.270 nan 0.000 0.450 141 N N 0.716 118.838 118.700 -0.964 0.000 2.321 141 N HA 0.195 4.935 4.740 -0.001 0.000 0.299 141 N C -1.512 173.678 175.510 -0.533 0.000 1.048 141 N CA -0.115 52.359 53.050 -0.959 0.000 0.836 141 N CB 2.273 39.791 38.487 -1.614 0.000 1.269 141 N HN 0.406 nan 8.380 nan 0.000 0.486 142 S N 2.282 117.763 115.700 -0.365 0.000 2.449 142 S HA 0.321 4.791 4.470 -0.001 0.000 0.310 142 S C -0.335 174.216 174.600 -0.082 0.000 1.096 142 S CA -0.344 57.751 58.200 -0.175 0.000 1.095 142 S CB -0.071 63.051 63.200 -0.129 0.000 1.007 142 S HN 0.636 nan 8.310 nan 0.000 0.474 143 N N 2.554 121.266 118.700 0.021 0.000 2.735 143 N HA -0.216 4.524 4.740 -0.001 0.000 0.248 143 N C -0.224 175.438 175.510 0.252 0.000 1.083 143 N CA 1.066 54.192 53.050 0.127 0.000 0.703 143 N CB -2.041 36.502 38.487 0.092 0.000 1.005 143 N HN 0.855 nan 8.380 nan 0.000 0.550 144 F N -0.048 119.956 119.950 0.090 0.000 2.526 144 F HA -0.327 4.200 4.527 -0.001 0.000 0.225 144 F C 0.098 176.084 175.800 0.310 0.000 1.031 144 F CA 0.943 59.077 58.000 0.224 0.000 0.915 144 F CB -1.560 37.634 39.000 0.324 0.000 0.952 144 F HN 0.247 nan 8.300 nan 0.000 0.834 145 F N 0.819 120.742 119.950 -0.044 0.000 3.084 145 F HA -0.211 4.317 4.527 0.001 0.000 0.286 145 F C 1.465 177.285 175.800 0.033 0.000 0.855 145 F CA 1.513 59.484 58.000 -0.047 0.000 1.091 145 F CB -1.538 37.383 39.000 -0.131 0.000 1.177 145 F HN 1.195 nan 8.300 nan 0.000 0.542 146 G N -0.425 108.475 108.800 0.167 0.000 2.225 146 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.264 146 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.264 146 G C 0.571 175.577 174.900 0.176 0.000 1.060 146 G CA 0.385 45.569 45.100 0.139 0.000 0.833 146 G HN 0.590 nan 8.290 nan 0.000 0.498 147 L N -1.871 119.505 121.223 0.255 0.000 2.641 147 L HA 0.316 4.656 4.340 -0.001 0.000 0.207 147 L C 0.848 177.855 176.870 0.229 0.000 1.049 147 L CA 0.223 55.215 54.840 0.253 0.000 0.866 147 L CB 0.456 42.720 42.059 0.341 0.000 1.264 147 L HN 0.078 nan 8.230 nan 0.000 0.483 148 V N 1.261 121.346 119.914 0.286 0.000 2.313 148 V HA 0.240 4.359 4.120 -0.001 0.000 0.278 148 V C -1.038 175.190 176.094 0.223 0.000 1.017 148 V CA -0.879 61.554 62.300 0.221 0.000 0.823 148 V CB 1.031 32.956 31.823 0.170 0.000 1.010 148 V HN 0.090 nan 8.190 nan 0.000 0.443 149 D N 4.138 124.645 120.400 0.178 0.000 2.401 149 D HA 0.420 5.060 4.640 -0.001 0.000 0.254 149 D C 1.224 177.607 176.300 0.138 0.000 1.192 149 D CA 1.631 55.715 54.000 0.140 0.000 0.885 149 D CB 1.371 42.236 40.800 0.110 0.000 1.147 149 D HN 0.880 nan 8.370 nan 0.000 0.478 150 G N 1.878 110.729 108.800 0.086 0.000 2.279 150 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.223 150 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.223 150 G C 0.224 175.188 174.900 0.106 0.000 1.015 150 G CA -0.251 44.844 45.100 -0.008 0.000 0.621 150 G HN 0.487 nan 8.290 nan 0.000 0.506 151 L N 2.887 124.272 121.223 0.270 0.000 2.342 151 L HA 0.592 4.932 4.340 -0.001 0.000 0.285 151 L C -0.662 176.384 176.870 0.294 0.000 1.095 151 L CA -0.676 54.370 54.840 0.343 0.000 0.843 151 L CB 0.238 42.493 42.059 0.326 0.000 1.201 151 L HN 0.243 nan 8.230 nan 0.000 0.445 152 N N 5.834 124.675 118.700 0.235 0.000 2.314 152 N HA 0.485 5.225 4.740 -0.001 0.000 0.294 152 N C -0.994 174.647 175.510 0.219 0.000 1.029 152 N CA -0.252 52.883 53.050 0.143 0.000 0.845 152 N CB 1.809 40.316 38.487 0.033 0.000 1.321 152 N HN 0.444 nan 8.380 nan 0.000 0.481 153 F N -0.202 119.788 119.950 0.066 0.000 2.593 153 F HA 0.953 5.479 4.527 -0.001 0.000 0.320 153 F C -0.907 174.902 175.800 0.016 0.000 1.060 153 F CA -1.217 56.828 58.000 0.076 0.000 0.940 153 F CB 1.413 40.509 39.000 0.159 0.000 1.268 153 F HN 0.465 nan 8.300 nan 0.000 0.475 154 A N 1.975 124.895 122.820 0.167 0.000 2.539 154 A HA 0.804 5.124 4.320 -0.001 0.000 0.296 154 A C -2.019 175.701 177.584 0.227 0.000 1.073 154 A CA -0.822 51.253 52.037 0.064 0.000 0.700 154 A CB 1.792 20.790 19.000 -0.003 0.000 1.296 154 A HN 1.397 nan 8.150 nan 0.000 0.405 155 V N 0.910 120.976 119.914 0.253 0.000 2.789 155 V HA 0.743 4.863 4.120 -0.001 0.000 0.311 155 V C -0.894 175.283 176.094 0.138 0.000 1.073 155 V CA -0.310 62.105 62.300 0.192 0.000 0.921 155 V CB 1.912 33.895 31.823 0.266 0.000 1.009 155 V HN 1.065 nan 8.190 nan 0.000 0.426 156 Q N 3.457 123.241 119.800 -0.028 0.000 2.397 156 Q HA 0.561 4.900 4.340 -0.001 0.000 0.275 156 Q C -2.267 173.665 176.000 -0.112 0.000 1.090 156 Q CA -0.672 55.168 55.803 0.063 0.000 0.809 156 Q CB 2.658 31.508 28.738 0.186 0.000 1.362 156 Q HN 0.789 nan 8.270 nan 0.000 0.431 157 Y N 2.314 122.774 120.300 0.266 0.000 2.376 157 Y HA 0.346 4.895 4.550 -0.001 0.000 0.326 157 Y C -0.716 175.317 175.900 0.221 0.000 0.970 157 Y CA -0.770 57.479 58.100 0.249 0.000 1.248 157 Y CB 1.410 40.006 38.460 0.226 0.000 1.117 157 Y HN 0.489 nan 8.280 nan 0.000 0.476 158 L N 3.926 125.335 121.223 0.311 0.000 2.265 158 L HA 0.738 5.077 4.340 -0.001 0.000 0.288 158 L C 0.478 177.441 176.870 0.155 0.000 1.058 158 L CA 0.110 55.038 54.840 0.147 0.000 0.809 158 L CB 0.456 42.483 42.059 -0.053 0.000 1.179 158 L HN 0.681 nan 8.230 nan 0.000 0.429 159 G N 3.622 112.504 108.800 0.136 0.000 2.507 159 G HA2 0.182 4.142 3.960 -0.001 0.000 0.271 159 G HA3 0.182 4.142 3.960 -0.001 0.000 0.271 159 G C -0.756 174.180 174.900 0.060 0.000 1.189 159 G CA -0.754 44.419 45.100 0.121 0.000 0.859 159 G HN 0.766 nan 8.290 nan 0.000 0.542 160 K N 0.802 121.237 120.400 0.058 0.000 2.416 160 K HA 0.045 4.364 4.320 -0.001 0.000 0.283 160 K C -0.549 176.056 176.600 0.008 0.000 1.037 160 K CA -0.099 56.207 56.287 0.032 0.000 0.995 160 K CB 0.130 32.654 32.500 0.040 0.000 0.938 160 K HN 0.410 nan 8.250 nan 0.000 0.475 161 N N 4.702 123.387 118.700 -0.025 0.000 2.904 161 N HA 0.083 4.823 4.740 -0.001 0.000 0.257 161 N C -1.327 174.157 175.510 -0.043 0.000 1.363 161 N CA -0.315 52.709 53.050 -0.043 0.000 0.856 161 N CB 1.135 39.572 38.487 -0.083 0.000 1.166 161 N HN 0.579 nan 8.380 nan 0.000 0.499 162 E N 1.447 121.636 120.200 -0.019 0.000 2.265 162 E HA 0.168 4.518 4.350 -0.001 0.000 0.272 162 E C 0.245 176.835 176.600 -0.017 0.000 1.067 162 E CA 0.303 56.695 56.400 -0.012 0.000 0.900 162 E CB 1.345 31.047 29.700 0.002 0.000 1.017 162 E HN 0.232 nan 8.360 nan 0.000 0.431 163 R N 1.991 122.478 120.500 -0.023 0.000 3.084 163 R HA 0.225 4.564 4.340 -0.001 0.000 0.234 163 R C 0.400 176.690 176.300 -0.017 0.000 1.433 163 R CA -0.920 55.165 56.100 -0.025 0.000 1.053 163 R CB 0.611 30.886 30.300 -0.041 0.000 1.449 163 R HN 0.378 nan 8.270 nan 0.000 0.505 164 D N 0.292 120.680 120.400 -0.021 0.000 2.144 164 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 164 D C 0.616 176.906 176.300 -0.018 0.000 0.978 164 D CA 1.567 55.557 54.000 -0.017 0.000 0.833 164 D CB 0.156 40.944 40.800 -0.020 0.000 0.961 164 D HN 0.252 nan 8.370 nan 0.000 0.470 165 T N -1.258 113.281 114.554 -0.025 0.000 2.918 165 T HA 0.528 4.877 4.350 -0.001 0.000 0.286 165 T C 0.772 175.464 174.700 -0.013 0.000 1.026 165 T CA -0.338 61.746 62.100 -0.027 0.000 1.031 165 T CB 1.921 70.762 68.868 -0.045 0.000 1.046 165 T HN -0.090 nan 8.240 nan 0.000 0.479 166 A N 2.991 125.810 122.820 -0.002 0.000 2.067 166 A HA 0.105 4.424 4.320 -0.001 0.000 0.217 166 A C 2.133 179.774 177.584 0.095 0.000 1.156 166 A CA 1.327 53.401 52.037 0.062 0.000 0.683 166 A CB -0.498 18.548 19.000 0.075 0.000 0.808 166 A HN 0.791 nan 8.150 nan 0.000 0.455 167 R N 0.228 120.708 120.500 -0.034 0.000 2.081 167 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 167 R C 1.397 177.697 176.300 -0.001 0.000 1.131 167 R CA 1.571 57.632 56.100 -0.066 0.000 0.960 167 R CB -0.175 30.045 30.300 -0.134 0.000 0.856 167 R HN 0.305 nan 8.270 nan 0.000 0.436 168 R N 0.067 120.540 120.500 -0.045 0.000 2.432 168 R HA 0.321 4.661 4.340 -0.001 0.000 0.260 168 R C -0.214 176.006 176.300 -0.133 0.000 0.935 168 R CA 0.012 56.053 56.100 -0.098 0.000 1.080 168 R CB 0.596 30.841 30.300 -0.093 0.000 1.155 168 R HN 0.048 nan 8.270 nan 0.000 0.531 169 S N 2.189 117.829 115.700 -0.100 0.000 2.617 169 S HA 0.437 4.906 4.470 -0.001 0.000 0.283 169 S C 0.140 174.602 174.600 -0.230 0.000 1.189 169 S CA -0.724 57.408 58.200 -0.113 0.000 1.036 169 S CB 1.537 64.722 63.200 -0.026 0.000 1.014 169 S HN 0.383 nan 8.310 nan 0.000 0.522 170 N N -0.158 118.430 118.700 -0.187 0.000 2.591 170 N HA 0.455 5.195 4.740 -0.001 0.000 0.263 170 N C -0.382 175.127 175.510 -0.003 0.000 1.308 170 N CA -0.987 51.965 53.050 -0.163 0.000 0.837 170 N CB 1.273 39.520 38.487 -0.399 0.000 1.548 170 N HN 0.604 nan 8.380 nan 0.000 0.493 171 G N -0.361 108.499 108.800 0.101 0.000 2.736 171 G HA2 0.284 4.243 3.960 -0.001 0.000 0.229 171 G HA3 0.284 4.243 3.960 -0.001 0.000 0.229 171 G C -0.784 174.173 174.900 0.095 0.000 1.380 171 G CA -0.395 44.757 45.100 0.086 0.000 1.040 171 G HN 0.612 nan 8.290 nan 0.000 0.568 172 D N 0.230 120.690 120.400 0.101 0.000 2.308 172 D HA 0.499 5.138 4.640 -0.001 0.000 0.251 172 D C 0.292 176.688 176.300 0.160 0.000 1.127 172 D CA 0.591 54.667 54.000 0.126 0.000 0.876 172 D CB 1.408 42.277 40.800 0.115 0.000 1.176 172 D HN 0.551 nan 8.370 nan 0.000 0.446 173 G N 0.014 108.944 108.800 0.217 0.000 2.704 173 G HA2 0.522 4.482 3.960 -0.001 0.000 0.293 173 G HA3 0.522 4.482 3.960 -0.001 0.000 0.293 173 G C -1.367 173.744 174.900 0.351 0.000 1.421 173 G CA -0.478 44.805 45.100 0.304 0.000 0.870 173 G HN 0.301 nan 8.290 nan 0.000 0.492 174 V N 0.068 120.107 119.914 0.208 0.000 2.656 174 V HA 0.916 5.036 4.120 -0.001 0.000 0.307 174 V C 0.609 176.512 176.094 -0.318 0.000 1.051 174 V CA -0.066 62.212 62.300 -0.037 0.000 0.893 174 V CB 1.567 33.342 31.823 -0.081 0.000 0.999 174 V HN 1.207 nan 8.190 nan 0.000 0.426 175 G N 1.553 110.110 108.800 -0.405 0.000 2.658 175 G HA2 0.874 4.834 3.960 -0.001 0.000 0.292 175 G HA3 0.874 4.834 3.960 -0.001 0.000 0.292 175 G C -0.604 174.142 174.900 -0.257 0.000 1.320 175 G CA -0.445 44.280 45.100 -0.625 0.000 0.933 175 G HN 1.175 nan 8.290 nan 0.000 0.476 176 G N -1.061 107.638 108.800 -0.169 0.000 2.673 176 G HA2 0.705 4.665 3.960 -0.001 0.000 0.292 176 G HA3 0.705 4.665 3.960 -0.001 0.000 0.292 176 G C -0.922 174.007 174.900 0.048 0.000 1.450 176 G CA 0.226 45.327 45.100 0.002 0.000 0.837 176 G HN 1.604 nan 8.290 nan 0.000 0.505 177 S N -0.391 115.373 115.700 0.106 0.000 2.566 177 S HA 0.741 5.210 4.470 -0.001 0.000 0.273 177 S C -1.037 173.656 174.600 0.154 0.000 1.157 177 S CA -0.749 57.513 58.200 0.103 0.000 0.938 177 S CB 1.385 64.626 63.200 0.067 0.000 1.087 177 S HN 0.726 nan 8.310 nan 0.000 0.474 178 I N 2.653 123.304 120.570 0.136 0.000 2.509 178 I HA 0.691 4.860 4.170 -0.001 0.000 0.293 178 I C -0.179 176.021 176.117 0.137 0.000 1.020 178 I CA -0.603 60.800 61.300 0.171 0.000 1.088 178 I CB 2.343 40.426 38.000 0.137 0.000 1.267 178 I HN 0.888 nan 8.210 nan 0.000 0.430 179 S N 4.673 120.476 115.700 0.171 0.000 2.549 179 S HA 0.687 5.156 4.470 -0.001 0.000 0.280 179 S C -1.379 173.372 174.600 0.252 0.000 1.109 179 S CA -0.795 57.507 58.200 0.170 0.000 0.905 179 S CB 2.043 65.317 63.200 0.124 0.000 1.081 179 S HN 0.576 nan 8.310 nan 0.000 0.477 180 Y N 0.615 120.981 120.300 0.109 0.000 2.421 180 Y HA 0.605 5.155 4.550 -0.001 0.000 0.339 180 Y C -1.161 174.829 175.900 0.149 0.000 0.996 180 Y CA -0.512 57.657 58.100 0.115 0.000 1.046 180 Y CB 1.816 40.327 38.460 0.085 0.000 1.226 180 Y HN 0.904 nan 8.280 nan 0.000 0.445 181 E N 5.246 125.186 120.200 -0.434 0.000 2.256 181 E HA 0.331 4.681 4.350 -0.001 0.000 0.268 181 E C -2.219 174.187 176.600 -0.323 0.000 0.877 181 E CA -0.978 55.276 56.400 -0.242 0.000 0.757 181 E CB 2.831 32.472 29.700 -0.098 0.000 1.183 181 E HN 0.553 nan 8.360 nan 0.000 0.418 182 Y N 1.572 121.748 120.300 -0.206 0.000 2.401 182 Y HA 0.180 4.730 4.550 -0.001 0.000 0.330 182 Y C -0.625 175.353 175.900 0.131 0.000 1.071 182 Y CA -0.731 57.324 58.100 -0.076 0.000 1.049 182 Y CB 1.399 39.843 38.460 -0.027 0.000 1.239 182 Y HN 0.650 nan 8.280 nan 0.000 0.437 183 E N 4.361 124.279 120.200 -0.469 0.000 2.228 183 E HA -0.184 4.165 4.350 -0.001 0.000 0.213 183 E C 0.995 177.463 176.600 -0.220 0.000 1.282 183 E CA 2.073 58.266 56.400 -0.345 0.000 0.707 183 E CB -1.197 28.296 29.700 -0.346 0.000 1.150 183 E HN 1.396 nan 8.360 nan 0.000 0.362 184 G N -1.430 107.183 108.800 -0.312 0.000 2.383 184 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.229 184 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.229 184 G C 0.286 174.912 174.900 -0.457 0.000 1.089 184 G CA -0.011 44.754 45.100 -0.559 0.000 0.640 184 G HN 0.340 nan 8.290 nan 0.000 0.510 185 F N 1.580 121.534 119.950 0.007 0.000 2.444 185 F HA 0.540 5.067 4.527 -0.001 0.000 0.331 185 F C 1.178 177.001 175.800 0.038 0.000 1.167 185 F CA 0.713 58.769 58.000 0.094 0.000 1.262 185 F CB 1.230 40.340 39.000 0.184 0.000 1.196 185 F HN 0.463 nan 8.300 nan 0.000 0.583 186 G N 1.613 110.581 108.800 0.281 0.000 2.766 186 G HA2 0.569 4.529 3.960 -0.001 0.000 0.297 186 G HA3 0.569 4.529 3.960 -0.001 0.000 0.297 186 G C -2.188 172.923 174.900 0.352 0.000 1.431 186 G CA -0.537 44.715 45.100 0.255 0.000 1.042 186 G HN 0.705 nan 8.290 nan 0.000 0.542 187 I N 1.863 122.616 120.570 0.303 0.000 2.533 187 I HA 0.730 4.899 4.170 -0.001 0.000 0.290 187 I C -1.051 175.149 176.117 0.138 0.000 1.056 187 I CA -0.945 60.490 61.300 0.225 0.000 1.057 187 I CB 2.120 40.237 38.000 0.196 0.000 1.240 187 I HN 0.321 nan 8.210 nan 0.000 0.423 188 V N 5.515 125.431 119.914 0.004 0.000 2.823 188 V HA 0.799 4.919 4.120 -0.001 0.000 0.312 188 V C 0.031 176.118 176.094 -0.011 0.000 1.072 188 V CA -0.557 61.708 62.300 -0.058 0.000 0.937 188 V CB 1.865 33.519 31.823 -0.281 0.000 1.013 188 V HN 0.862 nan 8.190 nan 0.000 0.430 189 G N 1.977 110.797 108.800 0.034 0.000 2.805 189 G HA2 0.739 4.698 3.960 -0.001 0.000 0.283 189 G HA3 0.739 4.698 3.960 -0.001 0.000 0.283 189 G C -0.718 174.238 174.900 0.093 0.000 1.508 189 G CA -0.007 45.139 45.100 0.076 0.000 1.042 189 G HN 1.101 nan 8.290 nan 0.000 0.543 190 A N 2.041 124.938 122.820 0.128 0.000 2.355 190 A HA 0.918 5.238 4.320 -0.001 0.000 0.324 190 A C -1.680 176.052 177.584 0.247 0.000 1.117 190 A CA -0.872 51.243 52.037 0.131 0.000 0.785 190 A CB 1.998 21.040 19.000 0.070 0.000 1.254 190 A HN 1.335 nan 8.150 nan 0.000 0.453 191 Y N -0.019 120.283 120.300 0.002 0.000 2.521 191 Y HA 0.571 5.121 4.550 -0.001 0.000 0.332 191 Y C -0.280 175.488 175.900 -0.220 0.000 1.121 191 Y CA -0.122 57.966 58.100 -0.020 0.000 1.037 191 Y CB 1.778 40.222 38.460 -0.026 0.000 1.330 191 Y HN 1.187 nan 8.280 nan 0.000 0.452 192 G N 2.443 110.594 108.800 -1.082 0.000 2.753 192 G HA2 0.742 4.702 3.960 -0.001 0.000 0.297 192 G HA3 0.742 4.702 3.960 -0.001 0.000 0.297 192 G C -2.161 172.117 174.900 -1.037 0.000 1.430 192 G CA -0.358 43.943 45.100 -1.331 0.000 1.040 192 G HN 1.060 nan 8.290 nan 0.000 0.530 193 A N 0.339 122.746 122.820 -0.688 0.000 2.374 193 A HA 1.024 5.344 4.320 -0.001 0.000 0.305 193 A C -0.100 177.491 177.584 0.012 0.000 1.053 193 A CA -0.002 51.866 52.037 -0.283 0.000 0.726 193 A CB 1.679 20.549 19.000 -0.217 0.000 1.229 193 A HN 2.247 nan 8.150 nan 0.000 0.431 194 A N 1.820 124.645 122.820 0.009 0.000 2.527 194 A HA 0.770 5.090 4.320 -0.001 0.000 0.293 194 A C -1.260 176.318 177.584 -0.010 0.000 1.117 194 A CA -0.683 51.405 52.037 0.084 0.000 0.723 194 A CB 0.938 20.074 19.000 0.226 0.000 1.313 194 A HN 0.684 nan 8.150 nan 0.000 0.411 195 D N 0.688 121.128 120.400 0.066 0.000 2.339 195 D HA 0.453 5.092 4.640 -0.001 0.000 0.245 195 D C -0.110 176.236 176.300 0.077 0.000 1.115 195 D CA 0.359 54.389 54.000 0.050 0.000 0.917 195 D CB 0.632 41.471 40.800 0.065 0.000 1.192 195 D HN 0.392 nan 8.370 nan 0.000 0.428 196 R N 0.343 120.866 120.500 0.038 0.000 2.393 196 R HA 0.384 4.723 4.340 -0.001 0.000 0.310 196 R C 0.147 176.483 176.300 0.060 0.000 0.968 196 R CA -0.695 55.439 56.100 0.057 0.000 0.867 196 R CB 1.319 31.618 30.300 -0.001 0.000 1.124 196 R HN 0.482 nan 8.270 nan 0.000 0.450 197 T N -0.529 114.069 114.554 0.073 0.000 2.813 197 T HA 0.057 4.407 4.350 -0.001 0.000 0.297 197 T C 1.091 175.826 174.700 0.058 0.000 1.036 197 T CA -0.750 61.385 62.100 0.058 0.000 1.044 197 T CB 0.665 69.564 68.868 0.050 0.000 0.993 197 T HN 0.400 nan 8.240 nan 0.000 0.535 198 N N -0.059 118.669 118.700 0.046 0.000 2.289 198 N HA -0.064 4.676 4.740 -0.001 0.000 0.184 198 N C 1.540 177.079 175.510 0.048 0.000 1.016 198 N CA 0.464 53.539 53.050 0.042 0.000 0.872 198 N CB -0.569 37.938 38.487 0.032 0.000 0.973 198 N HN 0.522 nan 8.380 nan 0.000 0.433 199 L N 1.421 122.675 121.223 0.050 0.000 2.156 199 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 199 L C 2.040 178.960 176.870 0.083 0.000 1.095 199 L CA 1.481 56.353 54.840 0.052 0.000 0.770 199 L CB -0.257 41.827 42.059 0.041 0.000 0.914 199 L HN 0.087 nan 8.230 nan 0.000 0.439 200 Q N -1.123 118.749 119.800 0.120 0.000 2.245 200 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 200 Q C 1.879 177.980 176.000 0.168 0.000 0.955 200 Q CA 0.917 56.844 55.803 0.208 0.000 0.870 200 Q CB 0.064 28.951 28.738 0.248 0.000 0.945 200 Q HN 0.478 nan 8.270 nan 0.000 0.461 201 E N 0.529 120.791 120.200 0.105 0.000 2.152 201 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 201 E C 0.922 177.562 176.600 0.066 0.000 0.983 201 E CA 0.639 57.086 56.400 0.079 0.000 0.818 201 E CB 0.134 29.867 29.700 0.055 0.000 0.758 201 E HN 0.198 nan 8.360 nan 0.000 0.467 202 A N 1.754 124.609 122.820 0.058 0.000 2.416 202 A HA 0.022 4.342 4.320 -0.001 0.000 0.252 202 A C 0.197 177.804 177.584 0.038 0.000 1.353 202 A CA 0.053 52.115 52.037 0.042 0.000 0.996 202 A CB -0.055 18.965 19.000 0.032 0.000 0.961 202 A HN -0.063 nan 8.150 nan 0.000 0.523 203 Q N -0.700 119.130 119.800 0.051 0.000 2.337 203 Q HA 0.325 4.665 4.340 -0.001 0.000 0.266 203 Q C -2.137 173.884 176.000 0.035 0.000 1.023 203 Q CA -2.126 53.698 55.803 0.035 0.000 0.829 203 Q CB 1.450 30.210 28.738 0.037 0.000 1.306 203 Q HN 0.091 nan 8.270 nan 0.000 0.449 204 P HA -0.089 nan 4.420 nan 0.000 0.216 204 P C -0.025 177.290 177.300 0.026 0.000 1.150 204 P CA 1.107 64.219 63.100 0.020 0.000 0.837 204 P CB 0.310 32.017 31.700 0.011 0.000 0.786 205 L N -0.295 120.940 121.223 0.020 0.000 2.268 205 L HA 0.566 4.905 4.340 -0.001 0.000 0.289 205 L C 0.433 177.346 176.870 0.072 0.000 1.064 205 L CA -0.240 54.617 54.840 0.029 0.000 0.824 205 L CB 0.160 42.218 42.059 -0.003 0.000 1.202 205 L HN 0.080 nan 8.230 nan 0.000 0.433 206 G N 2.835 111.687 108.800 0.086 0.000 3.400 206 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.679 206 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.679 206 G C -1.342 173.613 174.900 0.092 0.000 1.239 206 G CA -0.978 44.196 45.100 0.123 0.000 1.049 206 G HN 0.612 nan 8.290 nan 0.000 0.539 207 N N 0.489 119.228 118.700 0.065 0.000 2.296 207 N HA 0.854 5.594 4.740 -0.001 0.000 0.294 207 N C 0.174 175.704 175.510 0.032 0.000 1.033 207 N CA 0.442 53.520 53.050 0.046 0.000 0.839 207 N CB 2.179 40.689 38.487 0.037 0.000 1.395 207 N HN 1.705 nan 8.380 nan 0.000 0.479 208 G N 0.719 109.533 108.800 0.024 0.000 2.307 208 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.348 208 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.348 208 G C -0.586 174.313 174.900 -0.001 0.000 1.603 208 G CA -0.768 44.337 45.100 0.008 0.000 0.961 208 G HN 0.458 nan 8.290 nan 0.000 0.686 209 K N -0.322 120.076 120.400 -0.004 0.000 2.374 209 K HA 0.175 4.494 4.320 -0.001 0.000 0.196 209 K C 0.561 177.147 176.600 -0.023 0.000 1.023 209 K CA 0.267 56.551 56.287 -0.004 0.000 1.103 209 K CB 0.669 33.174 32.500 0.008 0.000 0.848 209 K HN 0.356 nan 8.250 nan 0.000 0.528 210 K N 1.003 121.374 120.400 -0.048 0.000 2.482 210 K HA 0.417 4.736 4.320 -0.001 0.000 0.251 210 K C -1.763 174.742 176.600 -0.158 0.000 0.936 210 K CA -0.452 55.788 56.287 -0.079 0.000 0.791 210 K CB 1.987 34.465 32.500 -0.037 0.000 1.213 210 K HN -0.031 nan 8.250 nan 0.000 0.428 211 A N 4.030 126.674 122.820 -0.293 0.000 2.260 211 A HA 0.428 4.748 4.320 -0.001 0.000 0.314 211 A C -0.998 176.349 177.584 -0.396 0.000 1.257 211 A CA -0.499 51.236 52.037 -0.503 0.000 0.871 211 A CB 0.556 18.861 19.000 -1.159 0.000 1.166 211 A HN 0.788 nan 8.150 nan 0.000 0.522 212 E N 1.511 121.570 120.200 -0.235 0.000 2.222 212 E HA 0.516 4.866 4.350 -0.001 0.000 0.267 212 E C -1.177 175.397 176.600 -0.043 0.000 0.884 212 E CA -0.527 55.801 56.400 -0.119 0.000 0.764 212 E CB 2.143 31.882 29.700 0.066 0.000 1.169 212 E HN 0.725 nan 8.360 nan 0.000 0.413 213 Q N 2.895 122.670 119.800 -0.043 0.000 2.271 213 Q HA 0.415 4.754 4.340 -0.001 0.000 0.268 213 Q C -1.493 174.606 176.000 0.163 0.000 1.021 213 Q CA -0.879 54.951 55.803 0.045 0.000 0.802 213 Q CB 2.204 30.985 28.738 0.071 0.000 1.282 213 Q HN 0.574 nan 8.270 nan 0.000 0.431 214 W N 1.235 122.568 121.300 0.056 0.000 3.138 214 W HA 0.886 5.546 4.660 -0.000 0.000 0.331 214 W C -2.074 174.458 176.519 0.021 0.000 1.166 214 W CA -1.010 56.396 57.345 0.102 0.000 1.212 214 W CB 0.884 30.492 29.460 0.247 0.000 1.399 214 W HN 0.725 nan 8.180 nan 0.000 0.514 215 A N 2.426 125.324 122.820 0.129 0.000 2.547 215 A HA 0.788 5.108 4.320 -0.001 0.000 0.297 215 A C -0.716 176.925 177.584 0.095 0.000 1.056 215 A CA -0.568 51.421 52.037 -0.080 0.000 0.688 215 A CB 1.552 20.470 19.000 -0.137 0.000 1.282 215 A HN 0.774 nan 8.150 nan 0.000 0.400 216 T N -0.578 114.027 114.554 0.085 0.000 2.885 216 T HA 0.826 5.176 4.350 -0.001 0.000 0.285 216 T C 0.090 174.792 174.700 0.003 0.000 1.019 216 T CA -0.161 61.999 62.100 0.100 0.000 1.010 216 T CB 1.864 70.866 68.868 0.224 0.000 1.022 216 T HN 1.671 nan 8.240 nan 0.000 0.466 217 G N 0.873 109.622 108.800 -0.085 0.000 2.524 217 G HA2 0.665 4.625 3.960 -0.001 0.000 0.310 217 G HA3 0.665 4.625 3.960 -0.001 0.000 0.310 217 G C -1.901 173.051 174.900 0.087 0.000 1.279 217 G CA -0.883 44.138 45.100 -0.132 0.000 0.974 217 G HN 0.852 nan 8.290 nan 0.000 0.484 218 L N 1.226 122.609 121.223 0.267 0.000 2.476 218 L HA 0.707 5.047 4.340 -0.001 0.000 0.269 218 L C -0.449 176.566 176.870 0.243 0.000 0.965 218 L CA -0.652 54.357 54.840 0.282 0.000 0.845 218 L CB 1.730 43.890 42.059 0.169 0.000 1.259 218 L HN 0.787 nan 8.230 nan 0.000 0.403 219 K N 3.126 123.624 120.400 0.164 0.000 2.480 219 K HA 0.581 4.900 4.320 -0.001 0.000 0.258 219 K C -1.978 174.581 176.600 -0.069 0.000 0.990 219 K CA -0.888 55.309 56.287 -0.151 0.000 0.857 219 K CB 2.160 34.264 32.500 -0.660 0.000 1.384 219 K HN 0.399 nan 8.250 nan 0.000 0.446 220 Y N 1.368 121.457 120.300 -0.351 0.000 2.332 220 Y HA 0.318 4.868 4.550 -0.001 0.000 0.326 220 Y C -1.599 174.052 175.900 -0.415 0.000 0.978 220 Y CA -0.807 57.067 58.100 -0.378 0.000 1.205 220 Y CB 1.721 39.987 38.460 -0.323 0.000 1.131 220 Y HN 0.857 nan 8.280 nan 0.000 0.462 221 D N 5.180 125.114 120.400 -0.777 0.000 2.517 221 D HA 0.639 5.278 4.640 -0.001 0.000 0.301 221 D C -1.425 174.477 176.300 -0.663 0.000 1.202 221 D CA 0.052 53.734 54.000 -0.530 0.000 0.910 221 D CB 0.165 40.818 40.800 -0.244 0.000 1.021 221 D HN 0.665 nan 8.370 nan 0.000 0.499 222 A N 2.070 124.351 122.820 -0.898 0.000 2.574 222 A HA 0.591 4.911 4.320 -0.001 0.000 0.297 222 A C -0.064 177.284 177.584 -0.393 0.000 1.062 222 A CA -0.902 50.735 52.037 -0.667 0.000 0.686 222 A CB 0.645 19.169 19.000 -0.794 0.000 1.285 222 A HN 0.373 nan 8.150 nan 0.000 0.403 223 N N 2.117 120.671 118.700 -0.243 0.000 2.738 223 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 223 N C 0.246 175.634 175.510 -0.203 0.000 1.047 223 N CA 0.732 53.691 53.050 -0.151 0.000 0.707 223 N CB -0.961 37.502 38.487 -0.040 0.000 0.937 223 N HN 0.754 nan 8.380 nan 0.000 0.545 224 N N -2.460 116.064 118.700 -0.293 0.000 2.900 224 N HA -0.210 4.530 4.740 -0.001 0.000 0.240 224 N C -0.615 174.602 175.510 -0.488 0.000 0.953 224 N CA 1.587 54.362 53.050 -0.458 0.000 0.950 224 N CB -0.899 37.191 38.487 -0.661 0.000 1.102 224 N HN 0.624 nan 8.380 nan 0.000 0.593 225 I N 0.432 120.871 120.570 -0.218 0.000 2.354 225 I HA 0.250 4.420 4.170 -0.001 0.000 0.292 225 I C -0.321 175.816 176.117 0.035 0.000 0.989 225 I CA -0.763 60.533 61.300 -0.007 0.000 1.188 225 I CB 1.215 39.334 38.000 0.198 0.000 1.342 225 I HN -0.052 nan 8.210 nan 0.000 0.457 226 Y N 7.438 127.700 120.300 -0.062 0.000 2.426 226 Y HA 0.596 5.146 4.550 -0.001 0.000 0.325 226 Y C -1.295 174.604 175.900 -0.002 0.000 0.989 226 Y CA -0.588 57.465 58.100 -0.078 0.000 1.284 226 Y CB 0.925 39.309 38.460 -0.126 0.000 1.104 226 Y HN 0.396 nan 8.280 nan 0.000 0.481 227 L N 5.573 126.654 121.223 -0.237 0.000 2.322 227 L HA 0.932 5.271 4.340 -0.001 0.000 0.281 227 L C -0.420 176.263 176.870 -0.311 0.000 1.014 227 L CA -0.819 53.932 54.840 -0.148 0.000 0.815 227 L CB 1.647 43.696 42.059 -0.016 0.000 1.247 227 L HN 0.682 nan 8.230 nan 0.000 0.421 228 A N 2.838 125.553 122.820 -0.175 0.000 2.498 228 A HA 0.979 5.298 4.320 -0.001 0.000 0.298 228 A C -1.240 176.361 177.584 0.028 0.000 1.075 228 A CA -0.468 51.495 52.037 -0.122 0.000 0.714 228 A CB 2.019 20.950 19.000 -0.115 0.000 1.299 228 A HN 0.754 nan 8.150 nan 0.000 0.407 229 A N 1.546 124.420 122.820 0.089 0.000 2.437 229 A HA 0.743 5.063 4.320 -0.001 0.000 0.293 229 A C -1.052 176.600 177.584 0.112 0.000 1.038 229 A CA -0.547 51.547 52.037 0.095 0.000 0.708 229 A CB 1.013 20.063 19.000 0.083 0.000 1.251 229 A HN 0.835 nan 8.150 nan 0.000 0.409 230 N N 0.548 119.297 118.700 0.082 0.000 2.295 230 N HA 0.565 5.305 4.740 -0.001 0.000 0.293 230 N C -1.845 173.711 175.510 0.076 0.000 1.040 230 N CA -0.334 52.747 53.050 0.051 0.000 0.840 230 N CB 2.155 40.641 38.487 -0.001 0.000 1.468 230 N HN 0.656 nan 8.380 nan 0.000 0.478 231 Y N 1.175 121.423 120.300 -0.087 0.000 2.406 231 Y HA 0.723 5.272 4.550 -0.001 0.000 0.340 231 Y C -0.481 175.232 175.900 -0.312 0.000 0.975 231 Y CA -0.440 57.573 58.100 -0.145 0.000 1.056 231 Y CB 1.677 40.090 38.460 -0.077 0.000 1.210 231 Y HN 0.566 nan 8.280 nan 0.000 0.448 232 G N 4.099 112.258 108.800 -1.067 0.000 2.698 232 G HA2 0.569 4.529 3.960 -0.001 0.000 0.293 232 G HA3 0.569 4.529 3.960 -0.001 0.000 0.293 232 G C -2.005 172.167 174.900 -1.213 0.000 1.437 232 G CA -0.977 43.398 45.100 -1.208 0.000 0.852 232 G HN 0.545 nan 8.290 nan 0.000 0.499 233 E N -0.150 119.254 120.200 -1.327 0.000 2.272 233 E HA 0.594 4.944 4.350 -0.001 0.000 0.269 233 E C -0.592 175.791 176.600 -0.361 0.000 0.877 233 E CA -0.851 55.149 56.400 -0.667 0.000 0.755 233 E CB 2.599 32.112 29.700 -0.312 0.000 1.192 233 E HN 0.640 nan 8.360 nan 0.000 0.422 234 T N 0.118 114.586 114.554 -0.144 0.000 2.932 234 T HA 0.621 4.970 4.350 -0.001 0.000 0.289 234 T C -0.351 174.354 174.700 0.009 0.000 1.039 234 T CA -1.129 60.948 62.100 -0.039 0.000 1.024 234 T CB 1.409 70.262 68.868 -0.024 0.000 1.090 234 T HN 0.199 nan 8.240 nan 0.000 0.496 235 R N 2.540 123.040 120.500 -0.000 0.000 2.483 235 R HA 0.386 4.726 4.340 -0.001 0.000 0.303 235 R C -0.311 175.943 176.300 -0.076 0.000 0.987 235 R CA -0.676 55.420 56.100 -0.007 0.000 0.881 235 R CB 0.859 31.174 30.300 0.023 0.000 1.177 235 R HN 0.915 nan 8.270 nan 0.000 0.451 236 N N 1.068 119.746 118.700 -0.037 0.000 2.708 236 N HA -0.249 4.491 4.740 -0.001 0.000 0.249 236 N C 0.252 175.624 175.510 -0.230 0.000 1.097 236 N CA 1.353 54.368 53.050 -0.058 0.000 0.710 236 N CB -0.749 37.688 38.487 -0.082 0.000 1.032 236 N HN 0.770 nan 8.380 nan 0.000 0.551 237 A N -1.504 121.237 122.820 -0.133 0.000 2.048 237 A HA 0.177 4.496 4.320 -0.001 0.000 0.197 237 A C 0.784 178.487 177.584 0.199 0.000 1.486 237 A CA 0.509 52.449 52.037 -0.160 0.000 1.029 237 A CB 0.329 19.196 19.000 -0.222 0.000 1.101 237 A HN 0.174 nan 8.150 nan 0.000 0.470 238 T N 4.426 119.091 114.554 0.185 0.000 2.752 238 T HA 0.396 4.745 4.350 -0.001 0.000 0.295 238 T C -2.710 172.067 174.700 0.128 0.000 0.923 238 T CA -0.850 61.306 62.100 0.094 0.000 1.112 238 T CB 0.899 69.790 68.868 0.038 0.000 0.884 238 T HN 0.227 nan 8.240 nan 0.000 0.525 239 P HA 0.290 nan 4.420 nan 0.000 0.271 239 P C -0.508 176.624 177.300 -0.280 0.000 1.220 239 P CA -0.319 62.594 63.100 -0.312 0.000 0.768 239 P CB 0.354 31.821 31.700 -0.389 0.000 0.848 240 I N -0.682 119.739 120.570 -0.248 0.000 2.828 240 I HA 0.685 4.855 4.170 -0.001 0.000 0.302 240 I C -0.843 175.190 176.117 -0.141 0.000 1.101 240 I CA -0.828 60.388 61.300 -0.140 0.000 1.031 240 I CB 2.587 40.548 38.000 -0.065 0.000 1.231 240 I HN 0.039 nan 8.210 nan 0.000 0.427 241 T N 2.625 117.127 114.554 -0.087 0.000 2.965 241 T HA 0.260 4.609 4.350 -0.001 0.000 0.306 241 T C -0.469 174.208 174.700 -0.037 0.000 0.991 241 T CA -0.460 61.595 62.100 -0.076 0.000 1.001 241 T CB 0.609 69.425 68.868 -0.085 0.000 0.984 241 T HN 0.631 nan 8.240 nan 0.000 0.446 242 N N 2.983 121.674 118.700 -0.014 0.000 2.421 242 N HA 0.068 4.808 4.740 -0.001 0.000 0.260 242 N C 0.958 176.476 175.510 0.013 0.000 1.173 242 N CA -0.028 53.045 53.050 0.037 0.000 0.960 242 N CB 0.675 39.198 38.487 0.060 0.000 1.273 242 N HN 0.556 nan 8.380 nan 0.000 0.497 243 K N 2.602 122.969 120.400 -0.054 0.000 2.365 243 K HA -0.023 4.296 4.320 -0.001 0.000 0.199 243 K C 0.897 177.377 176.600 -0.199 0.000 1.045 243 K CA 0.861 57.049 56.287 -0.165 0.000 0.962 243 K CB 0.169 32.508 32.500 -0.268 0.000 0.759 243 K HN 0.376 nan 8.250 nan 0.000 0.469 244 F N 0.015 119.961 119.950 -0.006 0.000 2.149 244 F HA -0.108 4.418 4.527 -0.001 0.000 0.294 244 F C 2.443 178.240 175.800 -0.005 0.000 1.095 244 F CA 1.397 59.395 58.000 -0.003 0.000 1.276 244 F CB -0.360 38.640 39.000 0.000 0.000 1.023 244 F HN 0.052 nan 8.300 nan 0.000 0.480 245 T N -3.799 110.863 114.554 0.180 0.000 3.069 245 T HA 0.165 4.515 4.350 -0.001 0.000 0.252 245 T C 0.247 174.975 174.700 0.045 0.000 1.053 245 T CA -0.153 62.005 62.100 0.096 0.000 0.964 245 T CB -0.919 67.995 68.868 0.078 0.000 1.005 245 T HN 0.329 nan 8.240 nan 0.000 0.532 246 N N 1.394 120.109 118.700 0.026 0.000 2.681 246 N HA -0.118 4.621 4.740 -0.001 0.000 0.259 246 N C -1.257 174.248 175.510 -0.009 0.000 1.066 246 N CA 0.424 53.471 53.050 -0.005 0.000 0.717 246 N CB -1.009 37.472 38.487 -0.009 0.000 0.885 246 N HN 0.454 nan 8.380 nan 0.000 0.547 247 T N 0.271 114.819 114.554 -0.011 0.000 2.881 247 T HA 0.589 4.938 4.350 -0.001 0.000 0.290 247 T C -0.252 174.420 174.700 -0.046 0.000 1.000 247 T CA -0.686 61.402 62.100 -0.019 0.000 0.978 247 T CB 1.924 70.792 68.868 -0.000 0.000 0.997 247 T HN 0.281 nan 8.240 nan 0.000 0.443 248 S N 1.191 116.848 115.700 -0.072 0.000 2.569 248 S HA 1.009 5.479 4.470 -0.001 0.000 0.280 248 S C 0.050 174.549 174.600 -0.169 0.000 1.111 248 S CA -0.235 57.887 58.200 -0.129 0.000 0.887 248 S CB 2.345 65.454 63.200 -0.150 0.000 1.095 248 S HN 1.188 nan 8.310 nan 0.000 0.476 249 G N 0.627 109.257 108.800 -0.284 0.000 2.623 249 G HA2 0.474 4.434 3.960 -0.001 0.000 0.085 249 G HA3 0.474 4.434 3.960 -0.001 0.000 0.085 249 G C -1.913 172.562 174.900 -0.709 0.000 1.116 249 G CA -0.619 44.255 45.100 -0.377 0.000 1.200 249 G HN 0.679 nan 8.290 nan 0.000 0.556 250 F N 0.905 120.850 119.950 -0.008 0.000 2.588 250 F HA 0.742 5.269 4.527 -0.000 0.000 0.310 250 F C 0.459 176.254 175.800 -0.010 0.000 1.082 250 F CA -0.470 57.523 58.000 -0.012 0.000 0.929 250 F CB 2.476 41.487 39.000 0.018 0.000 1.254 250 F HN 0.633 nan 8.300 nan 0.000 0.455 251 A N 1.832 124.758 122.820 0.177 0.000 2.366 251 A HA 0.315 4.635 4.320 -0.001 0.000 0.272 251 A C 0.760 178.400 177.584 0.092 0.000 1.135 251 A CA -0.537 51.559 52.037 0.098 0.000 0.804 251 A CB 0.206 19.242 19.000 0.061 0.000 1.064 251 A HN 0.849 nan 8.150 nan 0.000 0.499 252 N N 0.478 119.219 118.700 0.069 0.000 2.166 252 N HA -0.077 4.663 4.740 -0.001 0.000 0.186 252 N C 0.239 175.774 175.510 0.042 0.000 1.019 252 N CA 1.407 54.489 53.050 0.053 0.000 0.856 252 N CB -0.082 38.433 38.487 0.046 0.000 0.993 252 N HN 0.690 nan 8.380 nan 0.000 0.426 253 K N 0.322 120.747 120.400 0.041 0.000 2.550 253 K HA 0.242 4.561 4.320 -0.001 0.000 0.252 253 K C -1.403 175.211 176.600 0.024 0.000 0.943 253 K CA -0.521 55.788 56.287 0.036 0.000 0.806 253 K CB 1.370 33.897 32.500 0.045 0.000 1.289 253 K HN 0.008 nan 8.250 nan 0.000 0.435 254 T N 0.445 114.999 114.554 -0.001 0.000 2.916 254 T HA 0.586 4.936 4.350 -0.001 0.000 0.292 254 T C -0.859 173.791 174.700 -0.084 0.000 1.055 254 T CA -0.856 61.228 62.100 -0.025 0.000 1.009 254 T CB 1.563 70.418 68.868 -0.021 0.000 1.118 254 T HN 0.510 nan 8.240 nan 0.000 0.497 255 Q N 1.240 120.989 119.800 -0.085 0.000 2.292 255 Q HA 0.414 4.753 4.340 -0.001 0.000 0.270 255 Q C -1.606 174.296 176.000 -0.162 0.000 1.024 255 Q CA -0.863 54.847 55.803 -0.154 0.000 0.768 255 Q CB 1.895 30.640 28.738 0.012 0.000 1.250 255 Q HN 0.647 nan 8.270 nan 0.000 0.447 256 D N 2.415 122.617 120.400 -0.329 0.000 2.408 256 D HA 0.323 4.962 4.640 -0.001 0.000 0.243 256 D C -0.842 175.365 176.300 -0.156 0.000 1.075 256 D CA -0.343 53.522 54.000 -0.226 0.000 0.832 256 D CB 2.308 42.972 40.800 -0.227 0.000 1.162 256 D HN 0.126 nan 8.370 nan 0.000 0.515 257 V N 3.371 123.248 119.914 -0.061 0.000 2.378 257 V HA 0.355 4.475 4.120 -0.001 0.000 0.288 257 V C -0.400 175.622 176.094 -0.120 0.000 1.016 257 V CA -0.725 61.590 62.300 0.024 0.000 0.840 257 V CB 1.727 33.606 31.823 0.094 0.000 0.994 257 V HN 0.360 nan 8.190 nan 0.000 0.431 258 L N 6.485 127.675 121.223 -0.055 0.000 2.341 258 L HA 0.681 5.020 4.340 -0.001 0.000 0.278 258 L C -0.544 176.324 176.870 -0.002 0.000 1.005 258 L CA -0.326 54.465 54.840 -0.083 0.000 0.818 258 L CB 1.739 43.766 42.059 -0.054 0.000 1.259 258 L HN 0.518 nan 8.230 nan 0.000 0.418 259 L N 3.660 124.883 121.223 -0.000 0.000 2.436 259 L HA 0.728 5.067 4.340 -0.001 0.000 0.268 259 L C -0.836 176.078 176.870 0.073 0.000 0.974 259 L CA -0.620 54.260 54.840 0.066 0.000 0.826 259 L CB 2.759 44.893 42.059 0.125 0.000 1.291 259 L HN 0.191 nan 8.230 nan 0.000 0.406 260 V N 1.977 121.944 119.914 0.087 0.000 2.686 260 V HA 0.826 4.946 4.120 -0.001 0.000 0.306 260 V C -0.617 175.548 176.094 0.117 0.000 1.065 260 V CA -0.472 61.900 62.300 0.120 0.000 0.894 260 V CB 2.003 33.924 31.823 0.163 0.000 1.004 260 V HN 0.798 nan 8.190 nan 0.000 0.424 261 A N 4.773 127.675 122.820 0.136 0.000 2.385 261 A HA 0.849 5.169 4.320 -0.001 0.000 0.290 261 A C -0.799 176.876 177.584 0.152 0.000 1.094 261 A CA -0.510 51.605 52.037 0.129 0.000 0.729 261 A CB 1.292 20.356 19.000 0.107 0.000 1.194 261 A HN 0.765 nan 8.150 nan 0.000 0.442 262 Q N 0.404 120.308 119.800 0.172 0.000 2.423 262 Q HA 0.613 4.952 4.340 -0.001 0.000 0.278 262 Q C -1.948 174.144 176.000 0.152 0.000 1.097 262 Q CA -0.700 55.196 55.803 0.154 0.000 0.809 262 Q CB 3.046 31.861 28.738 0.128 0.000 1.391 262 Q HN 0.740 nan 8.270 nan 0.000 0.428 263 Y N 0.583 120.839 120.300 -0.074 0.000 2.492 263 Y HA 0.380 4.930 4.550 -0.001 0.000 0.346 263 Y C -1.362 174.329 175.900 -0.348 0.000 0.997 263 Y CA -0.656 57.307 58.100 -0.227 0.000 1.025 263 Y CB 2.302 40.570 38.460 -0.321 0.000 1.263 263 Y HN 0.554 nan 8.280 nan 0.000 0.454 264 Q N 3.801 123.045 119.800 -0.926 0.000 2.333 264 Q HA 0.514 4.854 4.340 -0.001 0.000 0.267 264 Q C -2.014 173.458 176.000 -0.881 0.000 1.012 264 Q CA -0.339 55.057 55.803 -0.679 0.000 0.824 264 Q CB 0.914 29.372 28.738 -0.466 0.000 1.290 264 Q HN 0.553 nan 8.270 nan 0.000 0.449 265 F N 0.848 120.574 119.950 -0.373 0.000 2.411 265 F HA 0.316 4.842 4.527 -0.001 0.000 0.324 265 F C 1.156 176.696 175.800 -0.433 0.000 1.086 265 F CA -0.572 57.149 58.000 -0.465 0.000 1.028 265 F CB 0.981 39.351 39.000 -1.049 0.000 1.284 265 F HN 0.571 nan 8.300 nan 0.000 0.501 266 D N 0.424 120.782 120.400 -0.070 0.000 2.363 266 D HA -0.046 4.594 4.640 -0.001 0.000 0.226 266 D C 0.939 177.280 176.300 0.068 0.000 1.020 266 D CA 0.941 54.942 54.000 0.002 0.000 0.892 266 D CB -0.175 40.685 40.800 0.099 0.000 0.900 266 D HN 0.424 nan 8.370 nan 0.000 0.531 267 F N -2.496 117.525 119.950 0.118 0.000 2.668 267 F HA 0.538 5.065 4.527 -0.001 0.000 0.301 267 F C 1.435 177.216 175.800 -0.032 0.000 1.106 267 F CA -0.311 57.727 58.000 0.063 0.000 1.289 267 F CB 0.417 39.469 39.000 0.088 0.000 1.006 267 F HN -0.094 nan 8.300 nan 0.000 0.535 268 G N 0.960 109.658 108.800 -0.169 0.000 2.234 268 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.235 268 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.235 268 G C -0.204 174.610 174.900 -0.143 0.000 0.997 268 G CA -0.028 44.926 45.100 -0.242 0.000 0.623 268 G HN 0.439 nan 8.290 nan 0.000 0.514 269 L N 1.457 122.667 121.223 -0.022 0.000 2.410 269 L HA 0.682 5.022 4.340 -0.001 0.000 0.273 269 L C 0.749 177.770 176.870 0.252 0.000 1.152 269 L CA 0.037 55.025 54.840 0.246 0.000 0.855 269 L CB 0.740 43.049 42.059 0.416 0.000 1.129 269 L HN 0.289 nan 8.230 nan 0.000 0.463 270 R N 7.018 127.647 120.500 0.215 0.000 2.513 270 R HA 0.434 4.774 4.340 -0.001 0.000 0.283 270 R C -2.702 173.701 176.300 0.172 0.000 1.535 270 R CA -1.672 54.520 56.100 0.152 0.000 1.315 270 R CB 1.011 31.385 30.300 0.123 0.000 1.163 270 R HN 0.445 nan 8.270 nan 0.000 0.573 271 P HA 0.043 nan 4.420 nan 0.000 0.271 271 P C -0.907 176.490 177.300 0.163 0.000 1.218 271 P CA -0.092 63.134 63.100 0.209 0.000 0.780 271 P CB 1.693 33.549 31.700 0.260 0.000 0.901 272 S N 2.656 118.450 115.700 0.156 0.000 2.614 272 S HA 0.593 5.063 4.470 -0.001 0.000 0.288 272 S C -0.986 173.711 174.600 0.162 0.000 1.137 272 S CA -0.687 57.601 58.200 0.147 0.000 0.992 272 S CB 0.183 63.459 63.200 0.128 0.000 1.026 272 S HN 0.162 nan 8.310 nan 0.000 0.486 273 I N 3.918 124.584 120.570 0.160 0.000 2.418 273 I HA 0.696 4.865 4.170 -0.001 0.000 0.287 273 I C 0.159 176.383 176.117 0.178 0.000 1.008 273 I CA -0.480 60.925 61.300 0.174 0.000 1.104 273 I CB 0.913 39.007 38.000 0.157 0.000 1.264 273 I HN 0.766 nan 8.210 nan 0.000 0.438 274 A N 6.185 129.124 122.820 0.200 0.000 2.527 274 A HA 0.842 5.161 4.320 -0.001 0.000 0.293 274 A C -2.094 175.572 177.584 0.137 0.000 1.117 274 A CA -0.528 51.605 52.037 0.160 0.000 0.723 274 A CB 2.458 21.543 19.000 0.143 0.000 1.313 274 A HN 0.576 nan 8.150 nan 0.000 0.411 275 Y N 0.081 120.273 120.300 -0.180 0.000 2.433 275 Y HA 0.646 5.196 4.550 -0.001 0.000 0.337 275 Y C -0.882 174.713 175.900 -0.508 0.000 1.026 275 Y CA -0.292 57.515 58.100 -0.489 0.000 1.037 275 Y CB 2.255 40.384 38.460 -0.552 0.000 1.245 275 Y HN 0.627 nan 8.280 nan 0.000 0.443 276 T N 6.922 120.610 114.554 -1.443 0.000 2.881 276 T HA 0.387 4.737 4.350 -0.001 0.000 0.291 276 T C -1.433 172.542 174.700 -1.208 0.000 0.990 276 T CA -0.882 60.507 62.100 -1.184 0.000 0.976 276 T CB 1.055 69.272 68.868 -1.085 0.000 0.970 276 T HN 0.542 nan 8.240 nan 0.000 0.438 277 K N 2.079 121.977 120.400 -0.836 0.000 2.545 277 K HA 0.589 4.908 4.320 -0.001 0.000 0.252 277 K C -1.232 175.228 176.600 -0.233 0.000 0.948 277 K CA -0.508 55.488 56.287 -0.484 0.000 0.827 277 K CB 1.345 33.635 32.500 -0.349 0.000 1.128 277 K HN 0.554 nan 8.250 nan 0.000 0.429 278 S N 4.574 120.189 115.700 -0.142 0.000 2.779 278 S HA 0.371 4.841 4.470 -0.001 0.000 0.293 278 S C -1.445 173.147 174.600 -0.014 0.000 1.150 278 S CA -0.834 57.329 58.200 -0.063 0.000 1.057 278 S CB 0.403 63.587 63.200 -0.027 0.000 1.021 278 S HN 0.684 nan 8.310 nan 0.000 0.485 279 K N 2.459 122.856 120.400 -0.005 0.000 2.340 279 K HA 0.920 5.240 4.320 -0.001 0.000 0.244 279 K C -0.936 175.676 176.600 0.020 0.000 0.973 279 K CA -1.141 55.156 56.287 0.018 0.000 0.828 279 K CB 1.921 34.437 32.500 0.026 0.000 1.226 279 K HN 0.438 nan 8.250 nan 0.000 0.437 280 A N 1.952 124.790 122.820 0.030 0.000 2.343 280 A HA 0.561 4.881 4.320 -0.001 0.000 0.316 280 A C -1.257 176.348 177.584 0.035 0.000 1.104 280 A CA -0.864 51.192 52.037 0.031 0.000 0.768 280 A CB 1.164 20.185 19.000 0.035 0.000 1.213 280 A HN 0.667 nan 8.150 nan 0.000 0.456 281 K N 0.761 121.182 120.400 0.035 0.000 2.139 281 K HA 0.531 4.850 4.320 -0.001 0.000 0.243 281 K C -0.328 176.294 176.600 0.037 0.000 0.983 281 K CA -0.298 56.011 56.287 0.037 0.000 0.890 281 K CB 0.664 33.188 32.500 0.040 0.000 1.090 281 K HN 0.629 nan 8.250 nan 0.000 0.445 282 D N -0.631 119.790 120.400 0.035 0.000 2.983 282 D HA -0.157 4.483 4.640 -0.001 0.000 0.225 282 D C -0.780 175.540 176.300 0.034 0.000 1.174 282 D CA 0.608 54.628 54.000 0.033 0.000 0.831 282 D CB -1.360 39.461 40.800 0.034 0.000 1.104 282 D HN 0.133 nan 8.370 nan 0.000 0.421 283 V N 2.400 122.334 119.914 0.034 0.000 2.425 283 V HA -0.064 4.056 4.120 -0.001 0.000 0.276 283 V C 1.196 177.308 176.094 0.030 0.000 1.017 283 V CA -0.043 62.277 62.300 0.034 0.000 1.062 283 V CB 0.629 32.473 31.823 0.034 0.000 0.997 283 V HN 0.082 nan 8.190 nan 0.000 0.476 284 E N 4.920 125.137 120.200 0.029 0.000 2.498 284 E HA 0.185 4.534 4.350 -0.001 0.000 0.252 284 E C 1.103 177.716 176.600 0.021 0.000 1.025 284 E CA 0.685 57.100 56.400 0.025 0.000 0.938 284 E CB 0.285 30.001 29.700 0.026 0.000 0.947 284 E HN 0.963 nan 8.360 nan 0.000 0.478 285 G N 2.966 111.776 108.800 0.017 0.000 2.284 285 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.216 285 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.216 285 G C 0.685 175.591 174.900 0.009 0.000 1.009 285 G CA 0.134 45.242 45.100 0.012 0.000 0.625 285 G HN 0.534 nan 8.290 nan 0.000 0.501 286 I N -0.966 119.613 120.570 0.015 0.000 3.674 286 I HA 0.574 4.743 4.170 -0.001 0.000 0.248 286 I C 2.063 178.190 176.117 0.017 0.000 1.134 286 I CA 0.961 62.269 61.300 0.014 0.000 1.519 286 I CB 0.417 38.431 38.000 0.023 0.000 1.598 286 I HN 1.036 nan 8.210 nan 0.000 0.442 287 G N 0.772 109.586 108.800 0.023 0.000 2.134 287 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.225 287 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.225 287 G C -1.155 173.762 174.900 0.029 0.000 1.944 287 G CA -0.288 44.827 45.100 0.025 0.000 1.512 287 G HN 0.295 nan 8.290 nan 0.000 0.493 288 D N 1.166 121.584 120.400 0.030 0.000 2.303 288 D HA 0.584 5.223 4.640 -0.001 0.000 0.236 288 D C -0.009 176.313 176.300 0.037 0.000 1.068 288 D CA 0.230 54.250 54.000 0.034 0.000 0.830 288 D CB 2.146 42.966 40.800 0.034 0.000 1.109 288 D HN 0.959 nan 8.370 nan 0.000 0.496 289 V N -0.503 119.435 119.914 0.040 0.000 2.808 289 V HA 0.480 4.599 4.120 -0.001 0.000 0.308 289 V C -0.732 175.390 176.094 0.047 0.000 1.099 289 V CA -1.119 61.209 62.300 0.047 0.000 0.920 289 V CB 2.363 34.218 31.823 0.053 0.000 1.014 289 V HN 0.287 nan 8.190 nan 0.000 0.425 290 D N 3.315 123.745 120.400 0.051 0.000 2.317 290 D HA 0.411 5.051 4.640 -0.001 0.000 0.252 290 D C 0.843 177.178 176.300 0.057 0.000 1.174 290 D CA -0.010 54.018 54.000 0.048 0.000 0.866 290 D CB 2.553 43.382 40.800 0.048 0.000 1.127 290 D HN 0.542 nan 8.370 nan 0.000 0.467 291 L N 1.415 122.672 121.223 0.056 0.000 2.130 291 L HA 0.080 4.419 4.340 -0.001 0.000 0.200 291 L C 0.657 177.586 176.870 0.098 0.000 1.075 291 L CA 0.622 55.508 54.840 0.076 0.000 0.768 291 L CB 0.052 42.164 42.059 0.088 0.000 0.933 291 L HN 0.118 nan 8.230 nan 0.000 0.451 292 V N 0.445 120.407 119.914 0.081 0.000 2.577 292 V HA 0.442 4.561 4.120 -0.001 0.000 0.303 292 V C -1.047 175.043 176.094 -0.006 0.000 1.042 292 V CA -0.635 61.729 62.300 0.108 0.000 0.872 292 V CB 1.734 33.642 31.823 0.141 0.000 0.998 292 V HN 0.234 nan 8.190 nan 0.000 0.423 293 N N 4.105 122.819 118.700 0.024 0.000 2.599 293 N HA 0.464 5.203 4.740 -0.001 0.000 0.283 293 N C -1.645 173.857 175.510 -0.013 0.000 1.160 293 N CA -0.277 52.715 53.050 -0.095 0.000 0.869 293 N CB 2.044 40.524 38.487 -0.012 0.000 1.448 293 N HN 0.772 nan 8.380 nan 0.000 0.535 294 Y N 0.856 121.004 120.300 -0.253 0.000 2.624 294 Y HA 0.671 5.221 4.550 -0.001 0.000 0.334 294 Y C -1.912 173.859 175.900 -0.215 0.000 1.155 294 Y CA -1.263 56.717 58.100 -0.200 0.000 1.046 294 Y CB 0.699 38.943 38.460 -0.361 0.000 1.316 294 Y HN 0.079 nan 8.280 nan 0.000 0.457 295 F N 1.862 121.924 119.950 0.187 0.000 2.450 295 F HA 0.493 5.020 4.527 -0.001 0.000 0.332 295 F C 0.163 176.081 175.800 0.197 0.000 1.093 295 F CA -0.555 57.557 58.000 0.187 0.000 1.003 295 F CB 1.767 40.843 39.000 0.127 0.000 1.151 295 F HN 0.555 nan 8.300 nan 0.000 0.474 296 E N 2.752 123.170 120.200 0.364 0.000 2.187 296 E HA 0.541 4.890 4.350 -0.001 0.000 0.268 296 E C -1.802 174.934 176.600 0.227 0.000 0.896 296 E CA -0.481 56.074 56.400 0.258 0.000 0.766 296 E CB 2.033 31.924 29.700 0.320 0.000 1.142 296 E HN 0.416 nan 8.360 nan 0.000 0.408 297 V N 3.170 123.204 119.914 0.200 0.000 2.483 297 V HA 0.779 4.898 4.120 -0.001 0.000 0.297 297 V C 0.302 176.545 176.094 0.248 0.000 1.027 297 V CA -0.411 62.029 62.300 0.234 0.000 0.855 297 V CB 1.557 33.547 31.823 0.278 0.000 0.995 297 V HN 0.746 nan 8.190 nan 0.000 0.424 298 G N 2.749 111.675 108.800 0.211 0.000 2.687 298 G HA2 0.916 4.876 3.960 -0.001 0.000 0.291 298 G HA3 0.916 4.876 3.960 -0.001 0.000 0.291 298 G C -1.520 173.487 174.900 0.178 0.000 1.420 298 G CA -0.198 45.025 45.100 0.204 0.000 0.796 298 G HN 1.235 nan 8.290 nan 0.000 0.485 299 A N -0.306 122.619 122.820 0.176 0.000 2.513 299 A HA 0.785 5.104 4.320 -0.001 0.000 0.296 299 A C -0.655 177.026 177.584 0.161 0.000 1.052 299 A CA -0.460 51.677 52.037 0.167 0.000 0.714 299 A CB 1.541 20.643 19.000 0.170 0.000 1.279 299 A HN 0.983 nan 8.150 nan 0.000 0.397 300 T N 1.848 116.466 114.554 0.107 0.000 2.792 300 T HA 0.499 4.849 4.350 -0.001 0.000 0.280 300 T C -1.126 173.548 174.700 -0.043 0.000 0.990 300 T CA -0.038 62.063 62.100 0.002 0.000 0.960 300 T CB 0.705 69.470 68.868 -0.173 0.000 0.939 300 T HN 0.513 nan 8.240 nan 0.000 0.439 301 Y N 3.207 123.378 120.300 -0.216 0.000 2.342 301 Y HA 0.492 5.042 4.550 -0.001 0.000 0.338 301 Y C -1.298 174.346 175.900 -0.427 0.000 0.965 301 Y CA -1.189 56.758 58.100 -0.255 0.000 1.159 301 Y CB 0.622 38.928 38.460 -0.256 0.000 1.157 301 Y HN 0.606 nan 8.280 nan 0.000 0.486 302 Y N 6.873 126.822 120.300 -0.585 0.000 2.367 302 Y HA 0.209 4.759 4.550 -0.001 0.000 0.342 302 Y C 0.202 175.735 175.900 -0.612 0.000 0.979 302 Y CA -0.475 57.382 58.100 -0.406 0.000 1.161 302 Y CB 0.468 38.789 38.460 -0.232 0.000 1.155 302 Y HN 0.685 nan 8.280 nan 0.000 0.503 303 F N 1.209 121.147 119.950 -0.019 0.000 2.128 303 F HA -0.129 4.398 4.527 -0.001 0.000 0.295 303 F C 0.898 176.729 175.800 0.051 0.000 1.100 303 F CA 1.099 59.129 58.000 0.050 0.000 1.260 303 F CB -0.139 38.961 39.000 0.166 0.000 1.009 303 F HN 0.570 nan 8.300 nan 0.000 0.476 304 N N -1.516 117.350 118.700 0.276 0.000 3.680 304 N HA 0.175 4.914 4.740 -0.001 0.000 0.336 304 N C 0.081 175.658 175.510 0.112 0.000 1.502 304 N CA -0.648 52.492 53.050 0.150 0.000 0.658 304 N CB 0.160 38.732 38.487 0.141 0.000 3.070 304 N HN -0.242 nan 8.380 nan 0.000 0.554 305 K N -0.582 119.853 120.400 0.059 0.000 2.305 305 K HA 0.210 4.529 4.320 -0.001 0.000 0.199 305 K C 0.478 177.099 176.600 0.034 0.000 1.047 305 K CA 1.075 57.369 56.287 0.012 0.000 0.976 305 K CB -0.245 32.246 32.500 -0.015 0.000 0.765 305 K HN 0.399 nan 8.250 nan 0.000 0.474 306 N N -0.581 118.153 118.700 0.056 0.000 2.510 306 N HA 0.061 4.801 4.740 -0.001 0.000 0.186 306 N C -0.146 175.380 175.510 0.027 0.000 1.051 306 N CA -0.024 52.999 53.050 -0.044 0.000 0.877 306 N CB 0.398 38.828 38.487 -0.096 0.000 1.183 306 N HN -0.059 nan 8.380 nan 0.000 0.443 307 M N 1.049 120.774 119.600 0.207 0.000 2.336 307 M HA 0.412 4.891 4.480 -0.001 0.000 0.342 307 M C -1.312 175.293 176.300 0.508 0.000 1.128 307 M CA -0.655 54.840 55.300 0.324 0.000 1.016 307 M CB 1.444 34.190 32.600 0.243 0.000 1.665 307 M HN 0.088 nan 8.290 nan 0.000 0.445 308 S N 1.480 117.461 115.700 0.467 0.000 2.537 308 S HA 0.907 5.377 4.470 -0.001 0.000 0.271 308 S C -1.012 173.806 174.600 0.362 0.000 1.148 308 S CA -0.755 57.648 58.200 0.339 0.000 0.868 308 S CB 1.435 64.644 63.200 0.014 0.000 1.115 308 S HN 0.820 nan 8.310 nan 0.000 0.461 309 T N 0.061 114.793 114.554 0.297 0.000 2.876 309 T HA 0.818 5.168 4.350 -0.001 0.000 0.289 309 T C -0.967 173.830 174.700 0.161 0.000 1.014 309 T CA -0.730 61.493 62.100 0.204 0.000 0.986 309 T CB 1.040 70.071 68.868 0.272 0.000 1.021 309 T HN 1.343 nan 8.240 nan 0.000 0.458 310 Y N -0.341 119.992 120.300 0.055 0.000 2.597 310 Y HA 0.841 5.390 4.550 -0.001 0.000 0.340 310 Y C -1.661 174.283 175.900 0.073 0.000 1.097 310 Y CA -1.717 56.405 58.100 0.036 0.000 1.037 310 Y CB 1.339 39.795 38.460 -0.008 0.000 1.305 310 Y HN 0.679 nan 8.280 nan 0.000 0.463 311 V N 2.238 122.312 119.914 0.268 0.000 2.525 311 V HA 0.476 4.596 4.120 -0.001 0.000 0.299 311 V C -1.794 174.471 176.094 0.286 0.000 1.034 311 V CA -0.289 62.144 62.300 0.221 0.000 0.863 311 V CB 1.506 33.406 31.823 0.128 0.000 0.999 311 V HN 0.929 nan 8.190 nan 0.000 0.423 312 D N 5.204 125.797 120.400 0.321 0.000 2.408 312 D HA 0.303 4.942 4.640 -0.001 0.000 0.243 312 D C -1.770 174.762 176.300 0.386 0.000 1.075 312 D CA -0.125 54.078 54.000 0.337 0.000 0.832 312 D CB 1.629 42.625 40.800 0.328 0.000 1.162 312 D HN 0.568 nan 8.370 nan 0.000 0.515 313 Y N 5.164 125.563 120.300 0.165 0.000 2.328 313 Y HA 0.414 4.964 4.550 -0.001 0.000 0.336 313 Y C -1.065 174.842 175.900 0.011 0.000 0.960 313 Y CA -1.105 57.048 58.100 0.087 0.000 1.134 313 Y CB 0.761 39.264 38.460 0.071 0.000 1.166 313 Y HN 0.223 nan 8.280 nan 0.000 0.464 314 I N 8.478 128.704 120.570 -0.572 0.000 2.330 314 I HA 0.257 4.427 4.170 -0.001 0.000 0.289 314 I C -0.277 175.346 176.117 -0.824 0.000 1.001 314 I CA -0.682 60.169 61.300 -0.747 0.000 1.193 314 I CB 1.081 38.415 38.000 -1.111 0.000 1.345 314 I HN 0.625 nan 8.210 nan 0.000 0.461 315 I N 5.764 125.999 120.570 -0.559 0.000 2.243 315 I HA 0.106 4.276 4.170 -0.001 0.000 0.297 315 I C 0.679 176.744 176.117 -0.088 0.000 1.161 315 I CA -0.260 60.854 61.300 -0.310 0.000 1.298 315 I CB -0.380 37.566 38.000 -0.090 0.000 1.475 315 I HN 0.425 nan 8.210 nan 0.000 0.561 316 N N 5.119 123.728 118.700 -0.152 0.000 2.438 316 N HA 0.009 4.748 4.740 -0.001 0.000 0.267 316 N C 0.812 176.352 175.510 0.049 0.000 1.222 316 N CA 0.298 53.310 53.050 -0.064 0.000 0.930 316 N CB 0.875 39.306 38.487 -0.094 0.000 1.083 316 N HN 0.426 nan 8.380 nan 0.000 0.476 317 Q N 2.450 122.318 119.800 0.112 0.000 2.360 317 Q HA 0.148 4.488 4.340 -0.001 0.000 0.202 317 Q C 0.111 176.172 176.000 0.102 0.000 0.915 317 Q CA -0.046 55.839 55.803 0.137 0.000 0.943 317 Q CB 0.561 29.429 28.738 0.217 0.000 1.064 317 Q HN 0.595 nan 8.270 nan 0.000 0.511 318 I N 3.533 124.154 120.570 0.087 0.000 2.598 318 I HA -0.093 4.076 4.170 -0.001 0.000 0.284 318 I C 0.559 176.720 176.117 0.074 0.000 1.140 318 I CA 0.099 61.448 61.300 0.081 0.000 1.420 318 I CB -0.031 38.021 38.000 0.086 0.000 1.387 318 I HN 0.167 nan 8.210 nan 0.000 0.553 319 D N 3.756 124.200 120.400 0.073 0.000 2.387 319 D HA 0.182 4.822 4.640 -0.001 0.000 0.251 319 D C 0.735 177.080 176.300 0.074 0.000 1.141 319 D CA -0.617 53.424 54.000 0.068 0.000 0.987 319 D CB 0.674 41.512 40.800 0.063 0.000 1.116 319 D HN 0.342 nan 8.370 nan 0.000 0.491 320 S N -0.893 114.850 115.700 0.071 0.000 2.522 320 S HA -0.060 4.410 4.470 -0.001 0.000 0.227 320 S C 0.403 175.064 174.600 0.102 0.000 0.986 320 S CA 0.268 58.517 58.200 0.081 0.000 0.929 320 S CB -0.183 63.060 63.200 0.070 0.000 0.769 320 S HN 0.463 nan 8.310 nan 0.000 0.529 321 D N 1.765 122.217 120.400 0.086 0.000 2.336 321 D HA 0.073 4.713 4.640 -0.001 0.000 0.228 321 D C 0.252 176.608 176.300 0.094 0.000 1.120 321 D CA 0.005 54.052 54.000 0.079 0.000 0.839 321 D CB -0.327 40.501 40.800 0.048 0.000 0.932 321 D HN 0.248 nan 8.370 nan 0.000 0.509 322 N N 1.799 120.577 118.700 0.130 0.000 2.454 322 N HA -0.073 4.666 4.740 -0.001 0.000 0.260 322 N C 1.090 176.735 175.510 0.226 0.000 1.218 322 N CA 0.137 53.274 53.050 0.145 0.000 0.904 322 N CB 0.899 39.466 38.487 0.133 0.000 1.065 322 N HN -0.132 nan 8.380 nan 0.000 0.462 323 K N 3.437 123.931 120.400 0.157 0.000 2.366 323 K HA 0.035 4.354 4.320 -0.001 0.000 0.198 323 K C 1.326 178.111 176.600 0.310 0.000 1.044 323 K CA 0.505 56.875 56.287 0.137 0.000 0.973 323 K CB 0.218 32.743 32.500 0.042 0.000 0.767 323 K HN 0.592 nan 8.250 nan 0.000 0.475 324 L N -0.424 120.959 121.223 0.266 0.000 2.585 324 L HA 0.118 4.458 4.340 -0.001 0.000 0.226 324 L C 0.836 177.772 176.870 0.110 0.000 1.113 324 L CA 0.294 55.255 54.840 0.202 0.000 0.876 324 L CB 0.075 42.192 42.059 0.096 0.000 1.072 324 L HN 0.281 nan 8.230 nan 0.000 0.468 325 G N 0.902 109.776 108.800 0.125 0.000 2.182 325 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.248 325 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.248 325 G C 0.086 174.919 174.900 -0.113 0.000 1.042 325 G CA 0.065 45.026 45.100 -0.230 0.000 0.775 325 G HN 0.084 nan 8.290 nan 0.000 0.501 326 V N 0.413 120.326 119.914 -0.002 0.000 2.686 326 V HA 0.597 4.717 4.120 -0.001 0.000 0.295 326 V C 1.655 177.761 176.094 0.020 0.000 1.055 326 V CA 0.012 62.319 62.300 0.011 0.000 1.050 326 V CB 1.279 33.132 31.823 0.050 0.000 0.984 326 V HN 0.919 nan 8.190 nan 0.000 0.482 327 G N 2.721 111.530 108.800 0.016 0.000 2.265 327 G HA2 0.254 4.214 3.960 -0.001 0.000 0.240 327 G HA3 0.254 4.214 3.960 -0.001 0.000 0.240 327 G C 0.839 175.777 174.900 0.063 0.000 1.270 327 G CA 0.353 45.471 45.100 0.031 0.000 0.901 327 G HN 1.070 nan 8.290 nan 0.000 0.507 328 S N 0.627 116.360 115.700 0.055 0.000 2.526 328 S HA 0.157 4.626 4.470 -0.001 0.000 0.220 328 S C 0.251 174.880 174.600 0.048 0.000 1.017 328 S CA -0.330 57.906 58.200 0.059 0.000 0.930 328 S CB 0.554 63.790 63.200 0.060 0.000 0.856 328 S HN 0.472 nan 8.310 nan 0.000 0.497 329 D N 2.586 123.014 120.400 0.047 0.000 2.340 329 D HA 0.413 5.053 4.640 -0.001 0.000 0.251 329 D C -0.708 175.603 176.300 0.018 0.000 1.080 329 D CA -0.238 53.788 54.000 0.042 0.000 0.971 329 D CB 0.738 41.571 40.800 0.055 0.000 1.137 329 D HN 0.119 nan 8.370 nan 0.000 0.475 330 D N -0.154 120.255 120.400 0.014 0.000 2.362 330 D HA 0.284 4.923 4.640 -0.001 0.000 0.242 330 D C -0.262 176.047 176.300 0.015 0.000 1.132 330 D CA 0.405 54.382 54.000 -0.039 0.000 0.907 330 D CB 0.654 41.474 40.800 0.035 0.000 1.195 330 D HN 0.030 nan 8.370 nan 0.000 0.429 331 T N 0.405 114.923 114.554 -0.061 0.000 2.937 331 T HA 0.413 4.763 4.350 -0.001 0.000 0.297 331 T C -0.544 174.213 174.700 0.095 0.000 0.991 331 T CA -0.689 61.421 62.100 0.016 0.000 0.990 331 T CB 1.217 70.047 68.868 -0.062 0.000 0.991 331 T HN 0.005 nan 8.240 nan 0.000 0.440 332 V N 2.354 122.430 119.914 0.271 0.000 2.398 332 V HA 0.836 4.955 4.120 -0.001 0.000 0.286 332 V C 0.121 176.429 176.094 0.356 0.000 1.026 332 V CA -0.900 61.622 62.300 0.369 0.000 0.868 332 V CB 1.265 33.297 31.823 0.349 0.000 0.982 332 V HN 1.072 nan 8.190 nan 0.000 0.443 333 A N 4.748 127.744 122.820 0.293 0.000 2.304 333 A HA 0.828 5.148 4.320 -0.001 0.000 0.314 333 A C -0.795 176.930 177.584 0.235 0.000 1.187 333 A CA -0.517 51.620 52.037 0.166 0.000 0.810 333 A CB 1.380 20.282 19.000 -0.164 0.000 1.183 333 A HN 0.670 nan 8.150 nan 0.000 0.487 334 V N 2.082 122.157 119.914 0.269 0.000 2.417 334 V HA 0.802 4.922 4.120 -0.001 0.000 0.291 334 V C 0.646 176.709 176.094 -0.052 0.000 1.024 334 V CA 0.034 62.410 62.300 0.127 0.000 0.861 334 V CB 1.563 33.540 31.823 0.257 0.000 0.985 334 V HN 1.180 nan 8.190 nan 0.000 0.436 335 G N 3.559 112.092 108.800 -0.445 0.000 2.620 335 G HA2 0.767 4.727 3.960 -0.001 0.000 0.301 335 G HA3 0.767 4.727 3.960 -0.001 0.000 0.301 335 G C -1.701 172.909 174.900 -0.483 0.000 1.347 335 G CA -0.588 44.157 45.100 -0.592 0.000 0.971 335 G HN 0.734 nan 8.290 nan 0.000 0.488 336 I N 1.543 122.000 120.570 -0.188 0.000 2.447 336 I HA 0.640 4.809 4.170 -0.001 0.000 0.287 336 I C -1.198 174.945 176.117 0.043 0.000 1.023 336 I CA -0.869 60.415 61.300 -0.026 0.000 1.083 336 I CB 1.856 39.869 38.000 0.021 0.000 1.245 336 I HN 0.253 nan 8.210 nan 0.000 0.434 337 V N 7.729 127.723 119.914 0.134 0.000 2.487 337 V HA 0.362 4.481 4.120 -0.001 0.000 0.298 337 V C -1.093 175.129 176.094 0.214 0.000 1.028 337 V CA -0.681 61.713 62.300 0.157 0.000 0.860 337 V CB 1.581 33.519 31.823 0.192 0.000 0.991 337 V HN 0.618 nan 8.190 nan 0.000 0.427 338 Y N 5.142 125.492 120.300 0.084 0.000 2.352 338 Y HA 0.682 5.231 4.550 -0.001 0.000 0.339 338 Y C 0.009 175.996 175.900 0.145 0.000 0.992 338 Y CA -0.358 57.810 58.100 0.113 0.000 1.100 338 Y CB 1.528 40.043 38.460 0.092 0.000 1.192 338 Y HN 0.770 nan 8.280 nan 0.000 0.458 339 Q N 5.632 125.140 119.800 -0.487 0.000 2.456 339 Q HA 0.682 5.022 4.340 -0.001 0.000 0.283 339 Q C -1.802 173.975 176.000 -0.370 0.000 1.084 339 Q CA -0.930 54.685 55.803 -0.314 0.000 0.801 339 Q CB 2.945 31.594 28.738 -0.149 0.000 1.434 339 Q HN 0.641 nan 8.270 nan 0.000 0.419 340 F N 0.000 119.829 119.950 -0.202 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 340 F CA 0.000 57.943 58.000 -0.095 0.000 1.383 340 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574