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 3i55_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 Q N 0.254 120.052 119.800 -0.005 0.000 2.449 2 Q HA -0.110 4.230 4.340 0.000 0.000 0.300 2 Q C -2.104 173.893 176.000 -0.005 0.000 1.317 2 Q CA 0.567 56.366 55.803 -0.006 0.000 0.836 2 Q CB -0.866 27.866 28.738 -0.010 0.000 0.935 2 Q HN 0.309 nan 8.270 nan 0.000 0.305 3 P HA 0.094 nan 4.420 nan 0.000 0.270 3 P C -0.132 177.166 177.300 -0.003 0.000 1.227 3 P CA -0.016 63.083 63.100 -0.002 0.000 0.788 3 P CB 0.633 32.333 31.700 0.001 0.000 0.926 4 S N 1.024 116.723 115.700 -0.001 0.000 2.645 4 S HA 0.591 5.061 4.470 0.000 0.000 0.266 4 S C 0.000 174.600 174.600 0.000 0.000 1.258 4 S CA -0.449 57.751 58.200 -0.002 0.000 0.990 4 S CB 0.478 63.678 63.200 -0.001 0.000 0.967 4 S HN 0.518 nan 8.310 nan 0.000 0.556 5 R N 1.173 121.673 120.500 0.000 0.000 2.979 5 R HA 0.247 4.587 4.340 0.000 0.000 0.245 5 R C -3.415 172.888 176.300 0.004 0.000 1.104 5 R CA -1.028 55.074 56.100 0.003 0.000 1.056 5 R CB 0.225 30.527 30.300 0.003 0.000 1.265 5 R HN 0.469 nan 8.270 nan 0.000 0.470 6 P HA 0.177 nan 4.420 nan 0.000 0.269 6 P C -0.768 176.541 177.300 0.014 0.000 1.215 6 P CA -0.413 62.694 63.100 0.013 0.000 0.780 6 P CB 0.466 32.178 31.700 0.020 0.000 0.898 7 R N 1.188 121.695 120.500 0.011 0.000 2.863 7 R HA 0.232 4.572 4.340 0.000 0.000 0.273 7 R C -0.153 176.168 176.300 0.033 0.000 1.057 7 R CA -0.035 56.068 56.100 0.005 0.000 1.191 7 R CB -0.190 30.102 30.300 -0.014 0.000 1.104 7 R HN 0.145 nan 8.270 nan 0.000 0.519 8 K N 1.333 121.753 120.400 0.033 0.000 2.316 8 K HA 0.348 4.668 4.320 0.000 0.000 0.289 8 K C 0.393 177.126 176.600 0.222 0.000 1.070 8 K CA 0.674 57.023 56.287 0.102 0.000 0.928 8 K CB 0.570 33.129 32.500 0.097 0.000 1.039 8 K HN 0.928 nan 8.250 nan 0.000 0.480 9 G N 1.657 110.603 108.800 0.244 0.000 2.819 9 G HA2 -0.239 3.721 3.960 0.000 0.000 0.682 9 G HA3 -0.239 3.721 3.960 0.000 0.000 0.682 9 G C -0.361 174.723 174.900 0.307 0.000 1.481 9 G CA -0.297 45.006 45.100 0.338 0.000 0.904 9 G HN 0.573 nan 8.290 nan 0.000 0.563 10 S N -1.021 114.853 115.700 0.291 0.000 2.585 10 S HA 0.581 5.051 4.470 0.000 0.000 0.277 10 S C 0.954 175.770 174.600 0.361 0.000 1.241 10 S CA -0.580 57.794 58.200 0.291 0.000 1.041 10 S CB 1.147 64.557 63.200 0.350 0.000 0.987 10 S HN 1.029 nan 8.310 nan 0.000 0.512 11 L N 4.545 125.906 121.223 0.230 0.000 2.700 11 L HA 0.397 4.737 4.340 0.000 0.000 0.234 11 L C 1.845 178.781 176.870 0.111 0.000 1.156 11 L CA 0.555 55.503 54.840 0.179 0.000 0.946 11 L CB -0.197 41.910 42.059 0.080 0.000 1.216 11 L HN 0.923 nan 8.230 nan 0.000 0.493 12 G N -1.528 107.328 108.800 0.093 0.000 2.662 12 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 12 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 12 G C 0.486 175.171 174.900 -0.359 0.000 1.141 12 G CA 0.034 45.020 45.100 -0.189 0.000 0.797 12 G HN 0.249 nan 8.290 nan 0.000 0.531 13 F N 1.751 121.692 119.950 -0.016 0.000 2.732 13 F HA 0.587 5.114 4.527 0.000 0.000 0.312 13 F C 0.895 176.660 175.800 -0.059 0.000 1.240 13 F CA -1.302 56.658 58.000 -0.066 0.000 1.211 13 F CB 0.822 39.739 39.000 -0.139 0.000 1.331 13 F HN 0.078 nan 8.300 nan 0.000 0.537 14 G N 0.481 109.346 108.800 0.107 0.000 2.630 14 G HA2 0.693 4.653 3.960 0.000 0.000 0.296 14 G HA3 0.693 4.653 3.960 0.000 0.000 0.296 14 G C -2.495 172.452 174.900 0.077 0.000 1.285 14 G CA -1.403 43.766 45.100 0.114 0.000 0.958 14 G HN 0.044 nan 8.290 nan 0.000 0.479 15 P HA 0.349 nan 4.420 nan 0.000 0.272 15 P C -0.700 176.676 177.300 0.127 0.000 1.240 15 P CA -0.518 62.655 63.100 0.122 0.000 0.791 15 P CB 1.258 33.022 31.700 0.108 0.000 0.978 16 R N 0.788 121.375 120.500 0.145 0.000 3.657 16 R HA 0.161 4.501 4.340 0.000 0.000 0.220 16 R C 0.556 177.029 176.300 0.288 0.000 1.548 16 R CA -0.086 56.079 56.100 0.108 0.000 1.465 16 R CB -0.385 29.909 30.300 -0.010 0.000 1.330 16 R HN 0.467 nan 8.270 nan 0.000 0.707 17 K N -0.419 120.151 120.400 0.284 0.000 2.280 17 K HA 0.510 4.830 4.320 0.000 0.000 0.234 17 K C -0.430 176.262 176.600 0.153 0.000 1.028 17 K CA -1.051 55.352 56.287 0.194 0.000 0.882 17 K CB 1.419 33.996 32.500 0.129 0.000 1.194 17 K HN -0.005 nan 8.250 nan 0.000 0.458 18 R N 0.629 121.165 120.500 0.060 0.000 2.643 18 R HA 0.067 4.407 4.340 0.000 0.000 0.270 18 R C 0.177 176.561 176.300 0.140 0.000 1.061 18 R CA -0.187 55.946 56.100 0.056 0.000 1.107 18 R CB 0.915 31.207 30.300 -0.012 0.000 0.999 18 R HN 0.601 nan 8.270 nan 0.000 0.460 19 S N 0.215 116.063 115.700 0.246 0.000 2.585 19 S HA 0.025 4.495 4.470 0.000 0.000 0.273 19 S C 1.047 175.742 174.600 0.158 0.000 1.339 19 S CA -0.465 57.825 58.200 0.149 0.000 1.028 19 S CB 1.146 64.341 63.200 -0.009 0.000 0.906 19 S HN 0.581 nan 8.310 nan 0.000 0.528 20 T N 2.737 117.344 114.554 0.088 0.000 2.735 20 T HA 0.082 4.432 4.350 0.000 0.000 0.256 20 T C 0.392 175.139 174.700 0.078 0.000 1.042 20 T CA 0.760 62.906 62.100 0.076 0.000 1.147 20 T CB -0.116 68.783 68.868 0.053 0.000 0.865 20 T HN 0.550 nan 8.240 nan 0.000 0.421 21 S N 1.087 116.815 115.700 0.046 0.000 2.451 21 S HA 0.282 4.752 4.470 0.000 0.000 0.301 21 S C 0.786 175.384 174.600 -0.004 0.000 1.116 21 S CA -0.638 57.583 58.200 0.035 0.000 1.093 21 S CB 2.217 65.428 63.200 0.019 0.000 1.017 21 S HN 0.427 nan 8.310 nan 0.000 0.482 22 E N 2.226 122.439 120.200 0.022 0.000 2.347 22 E HA -0.063 4.287 4.350 0.000 0.000 0.196 22 E C -0.231 176.310 176.600 -0.099 0.000 1.008 22 E CA 0.623 56.986 56.400 -0.060 0.000 0.852 22 E CB 0.241 29.977 29.700 0.060 0.000 0.783 22 E HN 0.514 nan 8.360 nan 0.000 0.505 23 T N 3.620 118.144 114.554 -0.049 0.000 2.729 23 T HA 0.227 4.577 4.350 0.000 0.000 0.296 23 T C -2.467 172.174 174.700 -0.097 0.000 0.928 23 T CA -1.431 60.633 62.100 -0.061 0.000 1.045 23 T CB 1.346 70.211 68.868 -0.004 0.000 0.902 23 T HN 0.052 nan 8.240 nan 0.000 0.500 24 P HA 0.088 nan 4.420 nan 0.000 0.266 24 P C -0.323 176.849 177.300 -0.213 0.000 1.193 24 P CA -0.171 62.781 63.100 -0.246 0.000 0.770 24 P CB 0.479 31.958 31.700 -0.369 0.000 0.836 25 R N 2.981 123.341 120.500 -0.233 0.000 2.472 25 R HA 0.329 4.669 4.340 0.000 0.000 0.294 25 R C -0.452 175.736 176.300 -0.186 0.000 1.243 25 R CA -0.656 55.371 56.100 -0.121 0.000 1.023 25 R CB -0.085 30.202 30.300 -0.021 0.000 1.157 25 R HN 0.407 nan 8.270 nan 0.000 0.530 26 F N 1.900 121.738 119.950 -0.187 0.000 2.595 26 F HA -0.067 4.460 4.527 0.000 0.000 0.359 26 F C 1.867 177.493 175.800 -0.290 0.000 1.147 26 F CA 0.747 58.531 58.000 -0.362 0.000 1.341 26 F CB 0.573 39.084 39.000 -0.814 0.000 1.104 26 F HN 0.534 nan 8.300 nan 0.000 0.603 27 N N -0.942 117.714 118.700 -0.073 0.000 2.197 27 N HA 0.219 4.959 4.740 0.000 0.000 0.228 27 N C -0.584 174.879 175.510 -0.078 0.000 1.212 27 N CA -0.273 52.751 53.050 -0.043 0.000 0.883 27 N CB 0.760 39.230 38.487 -0.028 0.000 1.107 27 N HN 0.323 nan 8.380 nan 0.000 0.519 28 S N -0.035 115.522 115.700 -0.239 0.000 2.543 28 S HA 0.462 4.932 4.470 0.000 0.000 0.271 28 S C -2.115 172.218 174.600 -0.446 0.000 1.148 28 S CA -0.688 57.395 58.200 -0.196 0.000 0.914 28 S CB 0.762 63.911 63.200 -0.085 0.000 1.096 28 S HN 0.356 nan 8.310 nan 0.000 0.471 29 W N 2.619 123.899 121.300 -0.034 0.000 2.844 29 W HA 0.532 5.192 4.660 0.000 0.000 0.340 29 W C -2.463 174.020 176.519 -0.060 0.000 1.093 29 W CA -1.825 55.472 57.345 -0.080 0.000 1.212 29 W CB 0.260 29.666 29.460 -0.089 0.000 1.422 29 W HN 0.452 nan 8.180 nan 0.000 0.515 30 P HA 0.006 nan 4.420 nan 0.000 0.269 30 P C -0.110 177.239 177.300 0.082 0.000 1.211 30 P CA 0.038 63.200 63.100 0.105 0.000 0.781 30 P CB 0.470 32.224 31.700 0.091 0.000 0.877 31 S N 0.244 115.972 115.700 0.047 0.000 2.601 31 S HA 0.207 4.677 4.470 0.000 0.000 0.271 31 S C -0.219 174.385 174.600 0.006 0.000 1.305 31 S CA -0.848 57.368 58.200 0.026 0.000 1.022 31 S CB 0.414 63.625 63.200 0.019 0.000 0.940 31 S HN 0.281 nan 8.310 nan 0.000 0.525 32 D N 2.604 122.999 120.400 -0.008 0.000 2.358 32 D HA 0.230 4.870 4.640 0.000 0.000 0.258 32 D C 0.041 176.327 176.300 -0.024 0.000 1.223 32 D CA 0.190 54.175 54.000 -0.026 0.000 0.886 32 D CB 0.800 41.580 40.800 -0.035 0.000 1.120 32 D HN 0.580 nan 8.370 nan 0.000 0.482 33 D N 1.289 121.670 120.400 -0.031 0.000 3.041 33 D HA 0.103 4.743 4.640 0.000 0.000 0.201 33 D C 1.388 177.663 176.300 -0.041 0.000 1.432 33 D CA -0.202 53.781 54.000 -0.029 0.000 1.469 33 D CB -0.369 40.418 40.800 -0.021 0.000 1.051 33 D HN 0.382 nan 8.370 nan 0.000 0.203 34 G N 0.787 109.558 108.800 -0.049 0.000 2.597 34 G HA2 0.018 3.978 3.960 0.000 0.000 0.194 34 G HA3 0.018 3.978 3.960 0.000 0.000 0.194 34 G C 0.205 175.053 174.900 -0.087 0.000 1.625 34 G CA -0.031 45.032 45.100 -0.062 0.000 1.050 34 G HN 0.141 nan 8.290 nan 0.000 0.531 35 Q N 0.770 120.503 119.800 -0.110 0.000 2.373 35 Q HA 0.214 4.554 4.340 0.000 0.000 0.255 35 Q C -2.214 173.652 176.000 -0.224 0.000 0.980 35 Q CA -1.403 54.304 55.803 -0.160 0.000 0.882 35 Q CB 0.748 29.383 28.738 -0.171 0.000 1.249 35 Q HN 0.169 nan 8.270 nan 0.000 0.438 36 P HA 0.011 nan 4.420 nan 0.000 0.265 36 P C -0.630 176.386 177.300 -0.473 0.000 1.187 36 P CA 0.365 63.257 63.100 -0.348 0.000 0.766 36 P CB 0.520 31.999 31.700 -0.369 0.000 0.820 37 G N 0.534 109.209 108.800 -0.207 0.000 2.601 37 G HA2 0.402 4.362 3.960 0.000 0.000 0.291 37 G HA3 0.402 4.362 3.960 0.000 0.000 0.291 37 G C -1.523 173.347 174.900 -0.051 0.000 1.456 37 G CA -0.526 44.518 45.100 -0.093 0.000 0.804 37 G HN 0.323 nan 8.290 nan 0.000 0.499 38 V N 0.827 120.713 119.914 -0.047 0.000 2.508 38 V HA 0.192 4.312 4.120 0.000 0.000 0.281 38 V C 0.592 176.637 176.094 -0.080 0.000 1.041 38 V CA 0.171 62.419 62.300 -0.087 0.000 1.016 38 V CB 1.282 33.041 31.823 -0.107 0.000 0.984 38 V HN 0.734 nan 8.190 nan 0.000 0.478 39 Q N 3.734 123.500 119.800 -0.057 0.000 2.823 39 Q HA 0.515 4.855 4.340 0.000 0.000 0.370 39 Q C 0.517 176.671 176.000 0.256 0.000 1.110 39 Q CA -0.029 55.807 55.803 0.055 0.000 0.990 39 Q CB 0.831 29.636 28.738 0.110 0.000 1.383 39 Q HN 0.969 nan 8.270 nan 0.000 0.430 40 G N 0.311 109.256 108.800 0.241 0.000 2.358 40 G HA2 0.340 4.300 3.960 0.000 0.000 0.301 40 G HA3 0.340 4.300 3.960 0.000 0.000 0.301 40 G C -2.161 173.088 174.900 0.581 0.000 1.539 40 G CA -0.724 44.647 45.100 0.451 0.000 0.893 40 G HN 0.123 nan 8.290 nan 0.000 0.636 41 F N 0.061 120.317 119.950 0.511 0.000 2.779 41 F HA 0.883 5.410 4.527 0.000 0.000 0.316 41 F C -0.611 175.472 175.800 0.473 0.000 1.164 41 F CA 0.138 58.392 58.000 0.424 0.000 0.924 41 F CB 1.768 41.002 39.000 0.390 0.000 1.348 41 F HN 1.414 nan 8.300 nan 0.000 0.467 42 A N 0.727 123.352 122.820 -0.324 0.000 2.594 42 A HA 0.941 5.261 4.320 0.000 0.000 0.291 42 A C -1.042 176.462 177.584 -0.133 0.000 1.105 42 A CA -0.127 51.875 52.037 -0.059 0.000 0.694 42 A CB 1.469 20.359 19.000 -0.183 0.000 1.291 42 A HN 1.632 nan 8.150 nan 0.000 0.410 43 G N -1.294 107.492 108.800 -0.024 0.000 2.731 43 G HA2 0.603 4.563 3.960 0.000 0.000 0.309 43 G HA3 0.603 4.563 3.960 0.000 0.000 0.309 43 G C -2.147 172.562 174.900 -0.318 0.000 1.273 43 G CA -0.406 44.697 45.100 0.005 0.000 0.798 43 G HN 0.683 nan 8.290 nan 0.000 0.509 44 Y N 0.186 120.546 120.300 0.100 0.000 2.373 44 Y HA 0.500 5.050 4.550 0.000 0.000 0.336 44 Y C 0.377 176.281 175.900 0.007 0.000 0.979 44 Y CA -0.856 57.285 58.100 0.068 0.000 1.080 44 Y CB 2.368 40.898 38.460 0.116 0.000 1.190 44 Y HN 0.548 nan 8.280 nan 0.000 0.446 45 K N 1.715 122.154 120.400 0.065 0.000 2.484 45 K HA 0.373 4.693 4.320 0.000 0.000 0.280 45 K C 0.283 176.677 176.600 -0.343 0.000 1.013 45 K CA 0.768 56.993 56.287 -0.103 0.000 1.029 45 K CB 0.621 33.071 32.500 -0.085 0.000 0.902 45 K HN 0.914 nan 8.250 nan 0.000 0.481 46 A N 3.543 125.939 122.820 -0.707 0.000 1.999 46 A HA 0.430 4.750 4.320 0.000 0.000 0.200 46 A C 0.775 177.688 177.584 -1.118 0.000 1.363 46 A CA 0.936 52.020 52.037 -1.588 0.000 0.844 46 A CB 0.264 18.238 19.000 -1.711 0.000 0.954 46 A HN 0.918 nan 8.150 nan 0.000 0.481 47 G N -1.514 106.838 108.800 -0.747 0.000 2.404 47 G HA2 0.431 4.391 3.960 0.000 0.000 0.253 47 G HA3 0.431 4.391 3.960 0.000 0.000 0.253 47 G C -1.372 173.476 174.900 -0.086 0.000 1.253 47 G CA -0.339 44.586 45.100 -0.292 0.000 0.917 47 G HN 0.247 nan 8.290 nan 0.000 0.480 48 M N 0.555 120.251 119.600 0.160 0.000 2.484 48 M HA 0.652 5.132 4.480 0.000 0.000 0.289 48 M C -0.851 175.553 176.300 0.173 0.000 1.206 48 M CA -0.647 54.731 55.300 0.131 0.000 0.892 48 M CB 2.936 35.578 32.600 0.071 0.000 1.712 48 M HN 0.929 nan 8.290 nan 0.000 0.462 49 T N -2.090 112.527 114.554 0.105 0.000 2.840 49 T HA 0.538 4.888 4.350 0.000 0.000 0.317 49 T C -1.109 173.616 174.700 0.041 0.000 1.401 49 T CA -1.115 61.013 62.100 0.047 0.000 1.028 49 T CB 1.299 70.125 68.868 -0.071 0.000 1.317 49 T HN 0.756 nan 8.240 nan 0.000 0.495 50 H N -0.254 118.790 119.070 -0.043 0.000 2.496 50 H HA 0.853 5.409 4.556 0.000 0.000 0.342 50 H C -0.962 174.312 175.328 -0.090 0.000 1.170 50 H CA -1.227 54.798 56.048 -0.037 0.000 1.274 50 H CB 1.447 31.203 29.762 -0.009 0.000 1.538 50 H HN 0.605 nan 8.280 nan 0.000 0.542 51 V N 1.955 121.846 119.914 -0.040 0.000 2.841 51 V HA 0.366 4.486 4.120 0.000 0.000 0.310 51 V C -1.089 175.022 176.094 0.029 0.000 1.090 51 V CA -0.763 61.468 62.300 -0.115 0.000 0.930 51 V CB 2.083 33.858 31.823 -0.080 0.000 1.014 51 V HN 0.662 nan 8.190 nan 0.000 0.425 52 V N 7.197 127.152 119.914 0.068 0.000 2.407 52 V HA 0.579 4.699 4.120 0.000 0.000 0.278 52 V C -0.225 175.923 176.094 0.089 0.000 1.037 52 V CA -0.335 62.042 62.300 0.129 0.000 0.900 52 V CB 1.113 33.062 31.823 0.209 0.000 0.983 52 V HN 0.708 nan 8.190 nan 0.000 0.459 53 L N 4.511 125.778 121.223 0.072 0.000 2.279 53 L HA 0.678 5.018 4.340 0.000 0.000 0.262 53 L C -0.329 176.570 176.870 0.048 0.000 1.019 53 L CA -0.575 54.298 54.840 0.054 0.000 0.823 53 L CB 2.230 44.315 42.059 0.043 0.000 1.358 53 L HN 0.381 nan 8.230 nan 0.000 0.432 54 V N 1.288 121.225 119.914 0.038 0.000 2.370 54 V HA 0.328 4.448 4.120 0.000 0.000 0.283 54 V C 0.173 176.283 176.094 0.028 0.000 1.023 54 V CA -1.016 61.303 62.300 0.032 0.000 0.857 54 V CB 1.166 33.005 31.823 0.027 0.000 0.985 54 V HN 0.715 nan 8.190 nan 0.000 0.443 55 N N 4.103 122.820 118.700 0.029 0.000 2.301 55 N HA -0.079 4.661 4.740 0.000 0.000 0.267 55 N C 0.558 176.082 175.510 0.024 0.000 1.304 55 N CA 0.544 53.611 53.050 0.028 0.000 0.851 55 N CB 0.813 39.317 38.487 0.028 0.000 1.070 55 N HN 0.675 nan 8.380 nan 0.000 0.483 56 D N 2.109 122.523 120.400 0.024 0.000 2.262 56 D HA -0.094 4.546 4.640 0.000 0.000 0.212 56 D C 0.090 176.404 176.300 0.023 0.000 0.964 56 D CA 0.357 54.368 54.000 0.018 0.000 0.875 56 D CB 0.218 41.024 40.800 0.010 0.000 0.996 56 D HN 0.677 nan 8.370 nan 0.000 0.497 57 E N 2.851 123.070 120.200 0.033 0.000 2.585 57 E HA -0.066 4.284 4.350 0.000 0.000 0.252 57 E C -1.546 175.070 176.600 0.028 0.000 0.981 57 E CA -0.954 55.468 56.400 0.037 0.000 0.943 57 E CB 1.194 30.920 29.700 0.043 0.000 0.923 57 E HN 0.018 nan 8.360 nan 0.000 0.486 58 P HA -0.061 nan 4.420 nan 0.000 0.237 58 P C -0.013 177.299 177.300 0.020 0.000 1.178 58 P CA 0.662 63.774 63.100 0.021 0.000 0.766 58 P CB 0.439 32.150 31.700 0.019 0.000 0.876 59 N N -0.620 118.094 118.700 0.023 0.000 2.203 59 N HA 0.036 4.776 4.740 0.000 0.000 0.207 59 N C 0.311 175.832 175.510 0.020 0.000 1.130 59 N CA 0.200 53.262 53.050 0.020 0.000 0.861 59 N CB 0.440 38.939 38.487 0.021 0.000 1.005 59 N HN 0.063 nan 8.380 nan 0.000 0.507 60 S N 1.018 116.731 115.700 0.022 0.000 2.554 60 S HA 0.376 4.846 4.470 0.000 0.000 0.278 60 S C -1.684 172.927 174.600 0.018 0.000 1.242 60 S CA -1.410 56.803 58.200 0.021 0.000 1.051 60 S CB 1.636 64.851 63.200 0.024 0.000 0.986 60 S HN -0.115 nan 8.310 nan 0.000 0.502 61 P HA 0.081 nan 4.420 nan 0.000 0.221 61 P C 0.530 177.839 177.300 0.015 0.000 1.150 61 P CA 0.772 63.880 63.100 0.014 0.000 0.800 61 P CB 0.120 31.828 31.700 0.012 0.000 0.787 62 R N 0.119 120.629 120.500 0.017 0.000 2.325 62 R HA 0.058 4.398 4.340 0.000 0.000 0.214 62 R C 0.527 176.838 176.300 0.019 0.000 0.961 62 R CA -0.100 56.010 56.100 0.018 0.000 1.086 62 R CB -0.505 29.807 30.300 0.020 0.000 1.037 62 R HN 0.348 nan 8.270 nan 0.000 0.493 63 E N 1.029 121.240 120.200 0.018 0.000 2.752 63 E HA -0.096 4.254 4.350 0.000 0.000 0.241 63 E C 0.579 177.189 176.600 0.017 0.000 1.016 63 E CA 0.767 57.178 56.400 0.018 0.000 0.952 63 E CB 0.034 29.744 29.700 0.017 0.000 0.921 63 E HN 0.506 nan 8.360 nan 0.000 0.515 64 G N 3.831 112.642 108.800 0.019 0.000 2.144 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 64 G C 0.113 175.024 174.900 0.019 0.000 0.988 64 G CA 0.162 45.272 45.100 0.018 0.000 0.659 64 G HN 0.487 nan 8.290 nan 0.000 0.522 65 M N 0.386 119.999 119.600 0.022 0.000 2.706 65 M HA 0.454 4.934 4.480 0.000 0.000 0.304 65 M C 0.172 176.490 176.300 0.029 0.000 1.217 65 M CA -0.863 54.451 55.300 0.023 0.000 0.922 65 M CB 0.918 33.531 32.600 0.021 0.000 1.637 65 M HN -0.021 nan 8.290 nan 0.000 0.492 66 E N 2.116 122.335 120.200 0.032 0.000 2.376 66 E HA 0.105 4.455 4.350 0.000 0.000 0.266 66 E C -1.020 175.607 176.600 0.046 0.000 1.009 66 E CA 0.505 56.931 56.400 0.042 0.000 0.902 66 E CB 0.558 30.283 29.700 0.041 0.000 0.972 66 E HN 0.460 nan 8.360 nan 0.000 0.439 67 E N 1.358 121.592 120.200 0.056 0.000 2.274 67 E HA 0.184 4.534 4.350 0.000 0.000 0.269 67 E C -1.243 175.401 176.600 0.074 0.000 0.891 67 E CA -0.366 56.067 56.400 0.056 0.000 0.784 67 E CB 1.653 31.381 29.700 0.047 0.000 1.225 67 E HN 0.225 nan 8.360 nan 0.000 0.412 68 T N 2.145 116.747 114.554 0.080 0.000 2.814 68 T HA 0.294 4.644 4.350 0.000 0.000 0.297 68 T C -0.338 174.416 174.700 0.089 0.000 0.956 68 T CA -0.217 61.950 62.100 0.110 0.000 1.123 68 T CB 0.680 69.613 68.868 0.108 0.000 0.902 68 T HN 0.077 nan 8.240 nan 0.000 0.528 69 V N 6.762 126.738 119.914 0.102 0.000 2.638 69 V HA 0.381 4.501 4.120 0.000 0.000 0.306 69 V C -2.430 173.719 176.094 0.092 0.000 1.052 69 V CA -2.304 60.044 62.300 0.080 0.000 0.885 69 V CB 2.226 34.087 31.823 0.062 0.000 0.999 69 V HN 0.654 nan 8.190 nan 0.000 0.424 70 P HA 0.355 nan 4.420 nan 0.000 0.276 70 P C -1.087 176.245 177.300 0.055 0.000 1.235 70 P CA -0.051 63.094 63.100 0.075 0.000 0.772 70 P CB 0.995 32.726 31.700 0.052 0.000 0.871 71 V N 3.666 123.609 119.914 0.048 0.000 2.686 71 V HA 0.310 4.430 4.120 0.000 0.000 0.306 71 V C -0.144 175.963 176.094 0.022 0.000 1.065 71 V CA -0.370 61.949 62.300 0.032 0.000 0.894 71 V CB 2.578 34.414 31.823 0.021 0.000 1.004 71 V HN 0.426 nan 8.190 nan 0.000 0.424 72 T N 4.255 118.815 114.554 0.010 0.000 2.845 72 T HA 0.506 4.856 4.350 0.000 0.000 0.288 72 T C -0.213 174.460 174.700 -0.046 0.000 0.980 72 T CA -0.229 61.857 62.100 -0.024 0.000 1.071 72 T CB 1.411 70.261 68.868 -0.030 0.000 0.941 72 T HN 0.363 nan 8.240 nan 0.000 0.487 73 V N 5.119 124.948 119.914 -0.142 0.000 2.439 73 V HA 0.489 4.610 4.120 0.000 0.000 0.282 73 V C -0.015 175.950 176.094 -0.215 0.000 1.039 73 V CA -0.585 61.597 62.300 -0.197 0.000 0.913 73 V CB 0.964 32.567 31.823 -0.366 0.000 0.983 73 V HN 0.749 nan 8.190 nan 0.000 0.460 74 I N 3.857 124.402 120.570 -0.042 0.000 2.478 74 I HA 0.367 4.537 4.170 0.000 0.000 0.287 74 I C -0.028 176.165 176.117 0.127 0.000 1.042 74 I CA -0.545 60.776 61.300 0.036 0.000 1.067 74 I CB 2.038 40.154 38.000 0.194 0.000 1.233 74 I HN 0.576 nan 8.210 nan 0.000 0.431 75 E N 4.691 124.971 120.200 0.134 0.000 2.257 75 E HA 0.156 4.506 4.350 0.000 0.000 0.278 75 E C -0.067 176.686 176.600 0.255 0.000 1.049 75 E CA 0.001 56.529 56.400 0.213 0.000 0.876 75 E CB 0.798 30.638 29.700 0.234 0.000 1.035 75 E HN 0.590 nan 8.360 nan 0.000 0.419 76 T N 0.389 115.084 114.554 0.235 0.000 3.438 76 T HA 0.297 4.647 4.350 0.000 0.000 0.244 76 T C -2.533 172.365 174.700 0.330 0.000 1.269 76 T CA -1.999 60.283 62.100 0.304 0.000 1.371 76 T CB 0.169 69.211 68.868 0.290 0.000 1.002 76 T HN 0.102 nan 8.240 nan 0.000 0.637 77 P HA 0.200 nan 4.420 nan 0.000 0.269 77 P C -2.385 175.060 177.300 0.241 0.000 1.217 77 P CA -0.876 62.329 63.100 0.175 0.000 0.783 77 P CB -0.334 31.439 31.700 0.123 0.000 0.898 78 P HA 0.053 nan 4.420 nan 0.000 0.269 78 P C -0.167 177.123 177.300 -0.016 0.000 1.211 78 P CA 0.803 63.982 63.100 0.132 0.000 0.781 78 P CB 0.317 32.013 31.700 -0.007 0.000 0.877 79 M N 1.228 120.710 119.600 -0.198 0.000 2.826 79 M HA 0.486 4.966 4.480 0.000 0.000 0.288 79 M C 0.140 176.232 176.300 -0.347 0.000 1.141 79 M CA -0.765 54.309 55.300 -0.377 0.000 0.816 79 M CB 1.520 33.837 32.600 -0.472 0.000 1.704 79 M HN 0.039 nan 8.290 nan 0.000 0.497 80 R N 0.717 121.027 120.500 -0.317 0.000 2.576 80 R HA 0.411 4.751 4.340 0.000 0.000 0.283 80 R C -1.226 175.108 176.300 0.057 0.000 1.493 80 R CA -0.482 55.544 56.100 -0.122 0.000 1.170 80 R CB 1.001 31.157 30.300 -0.240 0.000 1.189 80 R HN 0.807 nan 8.270 nan 0.000 0.542 81 A N 2.568 125.523 122.820 0.225 0.000 2.535 81 A HA 0.084 4.404 4.320 0.000 0.000 0.290 81 A C 1.334 178.925 177.584 0.011 0.000 1.270 81 A CA -0.010 52.057 52.037 0.051 0.000 0.937 81 A CB -0.017 18.908 19.000 -0.124 0.000 1.096 81 A HN 0.457 nan 8.150 nan 0.000 0.534 82 V N 1.956 121.883 119.914 0.022 0.000 2.788 82 V HA 0.143 4.263 4.120 0.000 0.000 0.251 82 V C 1.500 177.432 176.094 -0.270 0.000 1.068 82 V CA 2.063 64.377 62.300 0.023 0.000 1.090 82 V CB -0.475 31.480 31.823 0.220 0.000 0.710 82 V HN 1.015 nan 8.190 nan 0.000 0.467 83 A N -0.900 121.622 122.820 -0.497 0.000 2.539 83 A HA 0.820 5.140 4.320 0.000 0.000 0.272 83 A C -1.476 175.893 177.584 -0.357 0.000 1.286 83 A CA -0.425 51.193 52.037 -0.698 0.000 0.792 83 A CB 1.796 19.870 19.000 -1.543 0.000 1.355 83 A HN 0.042 nan 8.150 nan 0.000 0.472 84 L N 0.996 122.047 121.223 -0.286 0.000 2.666 84 L HA 0.411 4.751 4.340 0.000 0.000 0.258 84 L C -0.667 176.153 176.870 -0.083 0.000 0.991 84 L CA -0.119 54.638 54.840 -0.140 0.000 0.916 84 L CB 0.890 42.897 42.059 -0.087 0.000 1.199 84 L HN 0.971 nan 8.230 nan 0.000 0.439 85 R N 3.302 123.767 120.500 -0.058 0.000 2.459 85 R HA 0.814 5.154 4.340 0.000 0.000 0.281 85 R C -0.708 175.596 176.300 0.008 0.000 1.050 85 R CA 0.055 56.137 56.100 -0.031 0.000 1.055 85 R CB 1.550 31.840 30.300 -0.016 0.000 1.045 85 R HN 0.733 nan 8.270 nan 0.000 0.495 86 A N 3.856 126.642 122.820 -0.058 0.000 2.343 86 A HA 0.449 4.769 4.320 0.000 0.000 0.308 86 A C -1.776 175.762 177.584 -0.077 0.000 1.092 86 A CA -0.595 51.448 52.037 0.010 0.000 0.751 86 A CB 0.845 19.849 19.000 0.006 0.000 1.203 86 A HN 0.680 nan 8.150 nan 0.000 0.452 87 Y N 1.332 121.624 120.300 -0.012 0.000 2.330 87 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 87 Y C 0.853 176.756 175.900 0.004 0.000 1.036 87 Y CA -0.484 57.618 58.100 0.004 0.000 1.125 87 Y CB 1.331 39.792 38.460 0.002 0.000 1.194 87 Y HN 0.815 nan 8.280 nan 0.000 0.469 88 E N 1.335 121.605 120.200 0.118 0.000 2.250 88 E HA 0.340 4.690 4.350 0.000 0.000 0.269 88 E C -1.299 175.361 176.600 0.099 0.000 1.018 88 E CA -1.020 55.432 56.400 0.086 0.000 0.873 88 E CB 1.171 30.905 29.700 0.058 0.000 1.134 88 E HN 0.385 nan 8.360 nan 0.000 0.403 89 D N 2.515 122.958 120.400 0.073 0.000 2.347 89 D HA 0.138 4.778 4.640 0.000 0.000 0.235 89 D C -0.407 175.926 176.300 0.054 0.000 1.149 89 D CA 0.021 54.058 54.000 0.061 0.000 0.850 89 D CB 1.352 42.175 40.800 0.038 0.000 1.061 89 D HN 0.550 nan 8.370 nan 0.000 0.487 90 T N -0.860 113.735 114.554 0.068 0.000 2.940 90 T HA 0.448 4.798 4.350 0.000 0.000 0.288 90 T C -2.129 172.551 174.700 -0.033 0.000 1.033 90 T CA -2.176 59.965 62.100 0.068 0.000 1.033 90 T CB 2.250 71.227 68.868 0.182 0.000 1.079 90 T HN -0.161 nan 8.240 nan 0.000 0.496 91 P HA 0.045 nan 4.420 nan 0.000 0.231 91 P C -0.363 176.548 177.300 -0.647 0.000 1.158 91 P CA 0.793 63.616 63.100 -0.462 0.000 0.763 91 P CB -0.298 31.021 31.700 -0.635 0.000 0.805 92 Y N -1.377 118.943 120.300 0.033 0.000 2.774 92 Y HA 0.489 5.039 4.550 0.000 0.000 0.305 92 Y C 1.616 177.542 175.900 0.043 0.000 1.067 92 Y CA -0.073 58.047 58.100 0.035 0.000 1.304 92 Y CB 0.004 38.484 38.460 0.034 0.000 1.209 92 Y HN -0.038 nan 8.280 nan 0.000 0.543 93 G N 0.548 109.400 108.800 0.087 0.000 2.481 93 G HA2 -0.185 3.775 3.960 0.000 0.000 0.230 93 G HA3 -0.185 3.775 3.960 0.000 0.000 0.230 93 G C -0.725 174.240 174.900 0.108 0.000 1.210 93 G CA -0.875 44.278 45.100 0.089 0.000 0.936 93 G HN 0.201 nan 8.290 nan 0.000 0.583 94 Q N 0.354 120.233 119.800 0.133 0.000 2.309 94 Q HA 0.708 5.048 4.340 0.000 0.000 0.264 94 Q C -0.023 176.130 176.000 0.254 0.000 1.008 94 Q CA -0.619 55.295 55.803 0.185 0.000 0.853 94 Q CB 2.018 30.859 28.738 0.172 0.000 1.314 94 Q HN 0.554 nan 8.270 nan 0.000 0.448 95 R N 1.593 122.238 120.500 0.241 0.000 2.725 95 R HA 0.480 4.820 4.340 0.000 0.000 0.277 95 R C -2.752 173.532 176.300 -0.027 0.000 0.987 95 R CA -2.254 53.934 56.100 0.146 0.000 0.901 95 R CB 1.662 32.019 30.300 0.095 0.000 1.207 95 R HN 0.358 nan 8.270 nan 0.000 0.463 96 P HA 0.054 nan 4.420 nan 0.000 0.271 96 P C 0.002 177.178 177.300 -0.206 0.000 1.216 96 P CA 0.059 62.865 63.100 -0.490 0.000 0.771 96 P CB 0.812 32.283 31.700 -0.381 0.000 0.864 97 L N 2.281 123.397 121.223 -0.179 0.000 2.276 97 L HA 0.180 4.520 4.340 0.000 0.000 0.194 97 L C 0.669 177.518 176.870 -0.034 0.000 1.099 97 L CA 1.330 56.133 54.840 -0.062 0.000 0.800 97 L CB 0.175 42.218 42.059 -0.027 0.000 0.994 97 L HN 0.523 nan 8.230 nan 0.000 0.475 98 T N -3.390 111.146 114.554 -0.030 0.000 2.677 98 T HA 0.399 4.749 4.350 0.000 0.000 0.305 98 T C -1.353 173.381 174.700 0.056 0.000 1.569 98 T CA -1.008 61.114 62.100 0.037 0.000 0.984 98 T CB 2.112 71.026 68.868 0.076 0.000 1.629 98 T HN 0.149 nan 8.240 nan 0.000 0.494 99 E N -0.483 119.813 120.200 0.161 0.000 2.416 99 E HA 0.695 5.045 4.350 0.000 0.000 0.273 99 E C -1.529 175.252 176.600 0.302 0.000 0.935 99 E CA -1.277 55.225 56.400 0.170 0.000 0.784 99 E CB 2.774 32.612 29.700 0.230 0.000 1.301 99 E HN 0.425 nan 8.360 nan 0.000 0.454 100 V N 1.666 121.689 119.914 0.181 0.000 2.376 100 V HA 0.299 4.419 4.120 0.000 0.000 0.287 100 V C -1.083 175.125 176.094 0.191 0.000 1.015 100 V CA -0.684 61.805 62.300 0.316 0.000 0.834 100 V CB 0.185 32.096 31.823 0.148 0.000 1.001 100 V HN 0.617 nan 8.190 nan 0.000 0.428 101 W N 2.702 124.152 121.300 0.251 0.000 2.342 101 W HA 0.762 5.422 4.660 0.000 0.000 0.530 101 W C 0.984 177.631 176.519 0.213 0.000 1.880 101 W CA 0.087 57.531 57.345 0.165 0.000 2.052 101 W CB 0.536 29.993 29.460 -0.006 0.000 2.206 101 W HN 0.606 nan 8.180 nan 0.000 0.741 102 T N -3.559 111.279 114.554 0.472 0.000 2.565 102 T HA 0.354 4.704 4.350 0.000 0.000 0.266 102 T C -0.229 174.370 174.700 -0.169 0.000 0.905 102 T CA -0.430 61.723 62.100 0.088 0.000 1.122 102 T CB 1.456 70.273 68.868 -0.085 0.000 1.437 102 T HN 0.346 nan 8.240 nan 0.000 0.506 103 D N -0.284 119.875 120.400 -0.401 0.000 2.766 103 D HA 0.135 4.775 4.640 0.000 0.000 0.284 103 D C 0.078 175.939 176.300 -0.732 0.000 1.050 103 D CA 0.075 53.829 54.000 -0.410 0.000 0.945 103 D CB 0.071 40.788 40.800 -0.139 0.000 1.272 103 D HN 0.619 nan 8.370 nan 0.000 0.482 104 E N 0.456 120.338 120.200 -0.530 0.000 2.265 104 E HA 0.282 4.632 4.350 0.000 0.000 0.272 104 E C -0.838 175.509 176.600 -0.421 0.000 1.067 104 E CA 0.258 56.459 56.400 -0.333 0.000 0.900 104 E CB 0.441 30.064 29.700 -0.130 0.000 1.017 104 E HN 0.083 nan 8.360 nan 0.000 0.431 105 F N 0.580 120.618 119.950 0.146 0.000 2.563 105 F HA 0.203 4.730 4.527 0.000 0.000 0.316 105 F C 0.492 176.415 175.800 0.205 0.000 1.076 105 F CA -1.171 56.935 58.000 0.178 0.000 0.921 105 F CB 1.427 40.507 39.000 0.134 0.000 1.209 105 F HN 0.443 nan 8.300 nan 0.000 0.462 106 H N 1.131 120.399 119.070 0.331 0.000 2.964 106 H HA -0.016 4.540 4.556 0.000 0.000 0.328 106 H C 1.225 176.642 175.328 0.149 0.000 1.030 106 H CA 0.377 56.561 56.048 0.226 0.000 1.445 106 H CB 1.365 31.299 29.762 0.287 0.000 1.449 106 H HN 0.875 nan 8.280 nan 0.000 0.581 107 S N 2.870 118.536 115.700 -0.058 0.000 2.444 107 S HA -0.222 4.248 4.470 0.000 0.000 0.244 107 S C 0.777 175.225 174.600 -0.253 0.000 1.025 107 S CA 1.816 59.928 58.200 -0.146 0.000 0.995 107 S CB -0.033 63.102 63.200 -0.108 0.000 0.781 107 S HN 0.829 nan 8.310 nan 0.000 0.496 108 E N -0.420 119.484 120.200 -0.494 0.000 2.812 108 E HA 0.299 4.649 4.350 0.000 0.000 0.211 108 E C 0.556 177.057 176.600 -0.164 0.000 0.986 108 E CA -0.216 56.013 56.400 -0.285 0.000 1.119 108 E CB 0.536 30.070 29.700 -0.275 0.000 1.046 108 E HN 0.321 nan 8.360 nan 0.000 0.474 109 L N 1.860 123.006 121.223 -0.129 0.000 2.551 109 L HA -0.040 4.300 4.340 0.000 0.000 0.228 109 L C 1.365 178.157 176.870 -0.129 0.000 1.153 109 L CA 1.445 56.198 54.840 -0.144 0.000 0.851 109 L CB 0.011 41.952 42.059 -0.196 0.000 0.959 109 L HN 0.098 nan 8.230 nan 0.000 0.451 110 D N -1.616 118.719 120.400 -0.108 0.000 2.336 110 D HA -0.121 4.519 4.640 0.000 0.000 0.229 110 D C 1.653 177.909 176.300 -0.073 0.000 1.061 110 D CA 0.206 54.147 54.000 -0.099 0.000 0.875 110 D CB -0.202 40.547 40.800 -0.085 0.000 0.904 110 D HN 0.374 nan 8.370 nan 0.000 0.525 111 R N -0.452 120.011 120.500 -0.062 0.000 2.254 111 R HA 0.110 4.450 4.340 0.000 0.000 0.195 111 R C 0.846 177.130 176.300 -0.027 0.000 0.957 111 R CA 0.775 56.852 56.100 -0.039 0.000 1.024 111 R CB 0.442 30.725 30.300 -0.029 0.000 0.952 111 R HN 0.143 nan 8.270 nan 0.000 0.484 112 T N -0.715 113.820 114.554 -0.033 0.000 2.969 112 T HA 0.313 4.663 4.350 0.000 0.000 0.258 112 T C 0.306 174.989 174.700 -0.027 0.000 0.962 112 T CA 0.030 62.121 62.100 -0.015 0.000 0.903 112 T CB 0.679 69.553 68.868 0.009 0.000 1.177 112 T HN -0.082 nan 8.240 nan 0.000 0.511 113 L N 0.597 121.784 121.223 -0.061 0.000 2.283 113 L HA 0.588 4.928 4.340 0.000 0.000 0.259 113 L C -0.976 175.820 176.870 -0.124 0.000 1.027 113 L CA -1.082 53.707 54.840 -0.085 0.000 0.828 113 L CB 1.830 43.831 42.059 -0.097 0.000 1.380 113 L HN -0.154 nan 8.230 nan 0.000 0.425 114 D N 1.367 121.674 120.400 -0.156 0.000 2.622 114 D HA 0.235 4.875 4.640 0.000 0.000 0.262 114 D C -0.346 175.793 176.300 -0.268 0.000 1.189 114 D CA -0.146 53.751 54.000 -0.172 0.000 0.985 114 D CB 0.887 41.599 40.800 -0.146 0.000 0.994 114 D HN 0.064 nan 8.370 nan 0.000 0.513 115 V N 2.382 122.113 119.914 -0.305 0.000 2.832 115 V HA -0.089 4.031 4.120 0.000 0.000 0.299 115 V C -1.794 174.043 176.094 -0.428 0.000 1.201 115 V CA -0.617 61.391 62.300 -0.488 0.000 1.325 115 V CB -0.446 31.094 31.823 -0.471 0.000 0.871 115 V HN 0.290 nan 8.190 nan 0.000 0.509 116 P HA 0.230 nan 4.420 nan 0.000 0.276 116 P C 0.413 177.686 177.300 -0.045 0.000 1.235 116 P CA -0.106 62.807 63.100 -0.312 0.000 0.772 116 P CB 0.762 32.218 31.700 -0.407 0.000 0.871 117 E N 0.728 120.911 120.200 -0.028 0.000 2.244 117 E HA 0.051 4.401 4.350 0.000 0.000 0.196 117 E C -0.247 176.393 176.600 0.065 0.000 0.939 117 E CA 0.505 56.928 56.400 0.039 0.000 0.884 117 E CB 0.377 30.079 29.700 0.005 0.000 0.850 117 E HN 0.504 nan 8.360 nan 0.000 0.481 118 D N 0.322 120.748 120.400 0.044 0.000 2.473 118 D HA 0.222 4.862 4.640 0.000 0.000 0.253 118 D C -1.336 175.029 176.300 0.109 0.000 1.233 118 D CA -0.189 53.850 54.000 0.065 0.000 0.908 118 D CB 1.413 42.233 40.800 0.032 0.000 1.170 118 D HN 0.044 nan 8.370 nan 0.000 0.558 119 H N 0.556 119.637 119.070 0.018 0.000 2.821 119 H HA 0.337 4.893 4.556 0.000 0.000 0.373 119 H C -1.579 173.778 175.328 0.048 0.000 1.165 119 H CA -0.673 55.388 56.048 0.023 0.000 1.154 119 H CB 1.889 31.680 29.762 0.050 0.000 1.765 119 H HN 0.044 nan 8.280 nan 0.000 0.549 120 D N 4.795 124.895 120.400 -0.499 0.000 2.479 120 D HA 0.252 4.892 4.640 0.000 0.000 0.247 120 D C -1.971 174.003 176.300 -0.543 0.000 1.119 120 D CA -2.320 51.457 54.000 -0.372 0.000 0.922 120 D CB 1.327 42.025 40.800 -0.171 0.000 1.014 120 D HN 0.349 nan 8.370 nan 0.000 0.510 121 P HA -0.130 nan 4.420 nan 0.000 0.208 121 P C 0.624 177.877 177.300 -0.079 0.000 1.189 121 P CA 1.249 64.240 63.100 -0.182 0.000 0.931 121 P CB 0.292 31.981 31.700 -0.018 0.000 0.783 122 D N -0.559 119.810 120.400 -0.051 0.000 2.191 122 D HA -0.218 4.422 4.640 0.000 0.000 0.195 122 D C 1.881 178.167 176.300 -0.023 0.000 1.003 122 D CA 1.666 55.651 54.000 -0.024 0.000 0.867 122 D CB -0.804 39.984 40.800 -0.020 0.000 0.926 122 D HN 0.133 nan 8.370 nan 0.000 0.450 123 A N 1.198 123.990 122.820 -0.047 0.000 1.829 123 A HA -0.063 4.257 4.320 0.000 0.000 0.216 123 A C 2.376 179.957 177.584 -0.005 0.000 1.207 123 A CA 2.430 54.449 52.037 -0.030 0.000 0.622 123 A CB -1.366 17.605 19.000 -0.049 0.000 0.846 123 A HN 0.250 nan 8.150 nan 0.000 0.447 124 A N -0.559 122.261 122.820 0.001 0.000 1.903 124 A HA -0.291 4.029 4.320 0.000 0.000 0.219 124 A C 2.050 179.661 177.584 0.045 0.000 1.191 124 A CA 2.342 54.409 52.037 0.049 0.000 0.638 124 A CB -0.875 18.197 19.000 0.120 0.000 0.823 124 A HN 0.746 nan 8.150 nan 0.000 0.451 125 E N -0.374 119.850 120.200 0.039 0.000 2.086 125 E HA -0.316 4.034 4.350 0.000 0.000 0.200 125 E C 2.050 178.669 176.600 0.032 0.000 1.012 125 E CA 1.798 58.220 56.400 0.037 0.000 0.812 125 E CB -0.244 29.472 29.700 0.027 0.000 0.743 125 E HN 0.767 nan 8.360 nan 0.000 0.453 126 E N 0.272 120.485 120.200 0.022 0.000 2.023 126 E HA -0.331 4.019 4.350 0.000 0.000 0.196 126 E C 2.266 178.883 176.600 0.029 0.000 1.003 126 E CA 1.733 58.145 56.400 0.021 0.000 0.809 126 E CB -0.238 29.469 29.700 0.011 0.000 0.755 126 E HN 0.368 nan 8.360 nan 0.000 0.449 127 Q N 0.358 120.174 119.800 0.028 0.000 2.173 127 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 127 Q C 2.158 178.182 176.000 0.040 0.000 0.989 127 Q CA 2.095 57.917 55.803 0.032 0.000 0.872 127 Q CB -0.204 28.553 28.738 0.032 0.000 0.909 127 Q HN 0.449 nan 8.270 nan 0.000 0.420 128 I N 0.100 120.697 120.570 0.044 0.000 2.133 128 I HA -0.298 3.872 4.170 0.000 0.000 0.238 128 I C 2.491 178.654 176.117 0.077 0.000 1.074 128 I CA 1.433 62.763 61.300 0.050 0.000 1.342 128 I CB -0.411 37.615 38.000 0.043 0.000 1.053 128 I HN 0.224 nan 8.210 nan 0.000 0.404 129 R N 0.865 121.412 120.500 0.078 0.000 2.117 129 R HA -0.189 4.151 4.340 0.000 0.000 0.243 129 R C 1.798 178.152 176.300 0.090 0.000 1.143 129 R CA 1.654 57.816 56.100 0.104 0.000 0.968 129 R CB -0.719 29.619 30.300 0.064 0.000 0.863 129 R HN 0.451 nan 8.270 nan 0.000 0.444 130 D N 1.131 121.565 120.400 0.057 0.000 2.097 130 D HA -0.124 4.516 4.640 0.000 0.000 0.195 130 D C 1.936 178.273 176.300 0.061 0.000 0.989 130 D CA 1.606 55.632 54.000 0.042 0.000 0.827 130 D CB -0.243 40.576 40.800 0.031 0.000 0.966 130 D HN 0.271 nan 8.370 nan 0.000 0.456 131 A N 0.692 123.556 122.820 0.073 0.000 2.019 131 A HA -0.237 4.083 4.320 0.000 0.000 0.219 131 A C 2.019 179.681 177.584 0.130 0.000 1.164 131 A CA 1.661 53.746 52.037 0.079 0.000 0.644 131 A CB -0.684 18.354 19.000 0.063 0.000 0.805 131 A HN 0.260 nan 8.150 nan 0.000 0.449 132 H N 0.246 119.325 119.070 0.015 0.000 2.307 132 H HA -0.023 4.534 4.556 0.000 0.000 0.303 132 H C 1.841 177.175 175.328 0.010 0.000 1.073 132 H CA 1.891 57.947 56.048 0.013 0.000 1.338 132 H CB -0.406 29.363 29.762 0.010 0.000 1.389 132 H HN 0.617 nan 8.280 nan 0.000 0.503 133 E N 0.058 120.275 120.200 0.027 0.000 2.130 133 E HA -0.162 4.188 4.350 0.000 0.000 0.196 133 E C 2.241 178.844 176.600 0.005 0.000 0.998 133 E CA 0.983 57.343 56.400 -0.067 0.000 0.806 133 E CB -0.167 29.502 29.700 -0.052 0.000 0.738 133 E HN 0.551 nan 8.360 nan 0.000 0.459 134 A N 0.433 123.279 122.820 0.043 0.000 2.125 134 A HA 0.024 4.344 4.320 0.000 0.000 0.219 134 A C 1.874 179.491 177.584 0.055 0.000 1.156 134 A CA 1.147 53.209 52.037 0.042 0.000 0.671 134 A CB -0.649 18.377 19.000 0.045 0.000 0.794 134 A HN 0.385 nan 8.150 nan 0.000 0.459 135 G N -1.173 107.683 108.800 0.094 0.000 2.176 135 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 135 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 135 G C 0.194 175.138 174.900 0.073 0.000 1.024 135 G CA 0.559 45.718 45.100 0.099 0.000 0.755 135 G HN 0.484 nan 8.290 nan 0.000 0.507 136 D N -1.051 119.392 120.400 0.073 0.000 2.449 136 D HA 0.120 4.760 4.640 0.000 0.000 0.210 136 D C 1.372 177.701 176.300 0.048 0.000 1.094 136 D CA -0.345 53.687 54.000 0.053 0.000 0.846 136 D CB 0.470 41.299 40.800 0.050 0.000 1.003 136 D HN 0.431 nan 8.370 nan 0.000 0.504 137 L N 1.448 122.699 121.223 0.046 0.000 2.525 137 L HA 0.258 4.598 4.340 0.000 0.000 0.278 137 L C 1.096 177.965 176.870 -0.002 0.000 1.218 137 L CA 0.556 55.401 54.840 0.008 0.000 0.878 137 L CB 0.846 42.863 42.059 -0.070 0.000 1.127 137 L HN -0.010 nan 8.230 nan 0.000 0.492 138 G N 3.466 112.282 108.800 0.026 0.000 3.226 138 G HA2 0.196 4.156 3.960 0.000 0.000 0.190 138 G HA3 0.196 4.156 3.960 0.000 0.000 0.190 138 G C -0.414 174.477 174.900 -0.016 0.000 1.988 138 G CA 0.407 45.522 45.100 0.026 0.000 0.859 138 G HN 0.772 nan 8.290 nan 0.000 0.631 139 D N -0.553 119.838 120.400 -0.014 0.000 2.442 139 D HA 0.512 5.152 4.640 0.000 0.000 0.254 139 D C -0.780 175.504 176.300 -0.027 0.000 1.069 139 D CA -0.599 53.355 54.000 -0.077 0.000 1.017 139 D CB 1.652 42.357 40.800 -0.157 0.000 1.172 139 D HN 0.205 nan 8.370 nan 0.000 0.561 140 L N -0.130 121.043 121.223 -0.083 0.000 2.356 140 L HA 0.557 4.897 4.340 0.000 0.000 0.277 140 L C 0.029 176.828 176.870 -0.118 0.000 0.996 140 L CA -0.750 54.062 54.840 -0.047 0.000 0.822 140 L CB 1.779 43.801 42.059 -0.062 0.000 1.256 140 L HN 0.228 nan 8.230 nan 0.000 0.413 141 R N 3.715 124.181 120.500 -0.057 0.000 2.744 141 R HA 0.724 5.064 4.340 0.000 0.000 0.279 141 R C -1.376 174.873 176.300 -0.084 0.000 0.977 141 R CA -0.935 55.084 56.100 -0.134 0.000 0.906 141 R CB 2.485 32.701 30.300 -0.141 0.000 1.197 141 R HN 0.454 nan 8.270 nan 0.000 0.463 142 L N 3.274 124.422 121.223 -0.125 0.000 2.282 142 L HA 0.419 4.759 4.340 0.000 0.000 0.288 142 L C 0.083 176.900 176.870 -0.089 0.000 1.033 142 L CA -1.026 53.740 54.840 -0.123 0.000 0.807 142 L CB 1.024 42.995 42.059 -0.148 0.000 1.209 142 L HN 0.364 nan 8.230 nan 0.000 0.423 143 I N 2.564 123.053 120.570 -0.136 0.000 2.556 143 I HA 0.137 4.307 4.170 0.000 0.000 0.284 143 I C 0.364 176.455 176.117 -0.044 0.000 1.114 143 I CA 0.568 61.811 61.300 -0.096 0.000 1.418 143 I CB 0.666 38.522 38.000 -0.240 0.000 1.394 143 I HN 0.625 nan 8.210 nan 0.000 0.552 144 T N 6.016 120.602 114.554 0.053 0.000 2.893 144 T HA 0.515 4.865 4.350 0.000 0.000 0.293 144 T C -0.328 174.462 174.700 0.149 0.000 1.027 144 T CA -0.631 61.527 62.100 0.096 0.000 0.988 144 T CB 2.197 71.133 68.868 0.114 0.000 1.043 144 T HN 0.689 nan 8.240 nan 0.000 0.461 145 H N -0.156 118.963 119.070 0.081 0.000 2.907 145 H HA 0.782 5.338 4.556 0.000 0.000 0.361 145 H C -0.620 174.736 175.328 0.047 0.000 1.194 145 H CA -0.809 55.285 56.048 0.078 0.000 1.152 145 H CB 1.414 31.242 29.762 0.111 0.000 1.867 145 H HN 0.711 nan 8.280 nan 0.000 0.561 146 T N -1.741 112.891 114.554 0.129 0.000 2.889 146 T HA 0.487 4.837 4.350 0.000 0.000 0.278 146 T C -0.068 174.739 174.700 0.178 0.000 0.995 146 T CA -0.734 61.395 62.100 0.049 0.000 0.966 146 T CB 0.978 69.937 68.868 0.152 0.000 1.237 146 T HN 0.347 nan 8.240 nan 0.000 0.591 147 V N 2.180 122.160 119.914 0.109 0.000 2.454 147 V HA 0.285 4.405 4.120 0.000 0.000 0.255 147 V C -1.872 174.284 176.094 0.104 0.000 1.009 147 V CA -1.466 60.889 62.300 0.090 0.000 1.149 147 V CB 0.198 31.973 31.823 -0.080 0.000 1.418 147 V HN 0.688 nan 8.190 nan 0.000 0.567 148 P HA -0.239 nan 4.420 nan 0.000 0.218 148 P C 1.449 178.706 177.300 -0.071 0.000 1.152 148 P CA 1.646 64.683 63.100 -0.104 0.000 0.857 148 P CB 0.342 32.003 31.700 -0.066 0.000 0.787 149 D N -0.923 119.506 120.400 0.048 0.000 2.182 149 D HA -0.158 4.482 4.640 0.000 0.000 0.201 149 D C 1.845 178.170 176.300 0.042 0.000 0.986 149 D CA 1.357 55.392 54.000 0.058 0.000 0.847 149 D CB -0.650 40.240 40.800 0.149 0.000 0.942 149 D HN 0.040 nan 8.370 nan 0.000 0.467 150 A N -0.298 122.550 122.820 0.047 0.000 1.972 150 A HA -0.012 4.308 4.320 0.000 0.000 0.219 150 A C 1.076 178.678 177.584 0.029 0.000 1.169 150 A CA 0.813 52.874 52.037 0.041 0.000 0.635 150 A CB -0.109 18.915 19.000 0.039 0.000 0.810 150 A HN 0.127 nan 8.150 nan 0.000 0.446 151 V N 0.721 120.632 119.914 -0.006 0.000 2.334 151 V HA 0.182 4.303 4.120 0.000 0.000 0.267 151 V C -1.798 174.257 176.094 -0.065 0.000 1.040 151 V CA -0.979 61.313 62.300 -0.014 0.000 0.866 151 V CB 1.071 32.870 31.823 -0.039 0.000 1.019 151 V HN 0.200 nan 8.190 nan 0.000 0.468 152 P HA -0.069 nan 4.420 nan 0.000 0.220 152 P C 1.487 178.705 177.300 -0.136 0.000 1.148 152 P CA 1.048 64.110 63.100 -0.064 0.000 0.803 152 P CB 0.292 31.977 31.700 -0.025 0.000 0.782 153 S N -1.359 114.208 115.700 -0.222 0.000 2.527 153 S HA 0.035 4.505 4.470 0.000 0.000 0.222 153 S C 0.791 175.132 174.600 -0.431 0.000 0.985 153 S CA 0.316 58.240 58.200 -0.460 0.000 0.921 153 S CB -0.252 62.317 63.200 -1.052 0.000 0.772 153 S HN -0.063 nan 8.310 nan 0.000 0.529 154 V N 3.488 123.228 119.914 -0.290 0.000 2.333 154 V HA 0.201 4.321 4.120 0.000 0.000 0.274 154 V C -1.629 174.359 176.094 -0.178 0.000 1.028 154 V CA -1.631 60.518 62.300 -0.251 0.000 0.851 154 V CB 0.999 32.589 31.823 -0.388 0.000 1.000 154 V HN 0.113 nan 8.190 nan 0.000 0.456 155 P HA -0.155 nan 4.420 nan 0.000 0.215 155 P C 0.378 177.638 177.300 -0.066 0.000 1.157 155 P CA 1.043 64.094 63.100 -0.082 0.000 0.874 155 P CB 0.063 31.728 31.700 -0.058 0.000 0.790 156 K N 0.403 120.765 120.400 -0.064 0.000 2.401 156 K HA 0.094 4.414 4.320 0.000 0.000 0.278 156 K C 0.352 176.928 176.600 -0.040 0.000 1.018 156 K CA 0.237 56.502 56.287 -0.036 0.000 0.981 156 K CB 0.668 33.164 32.500 -0.007 0.000 0.933 156 K HN 0.034 nan 8.250 nan 0.000 0.477 157 K N 1.501 121.897 120.400 -0.007 0.000 2.399 157 K HA 0.004 4.324 4.320 0.000 0.000 0.196 157 K C 0.125 176.751 176.600 0.044 0.000 1.103 157 K CA -0.144 56.153 56.287 0.016 0.000 0.986 157 K CB 0.471 32.973 32.500 0.004 0.000 0.952 157 K HN 0.532 nan 8.250 nan 0.000 0.541 158 K N 3.647 124.066 120.400 0.032 0.000 2.250 158 K HA 0.069 4.389 4.320 0.000 0.000 0.277 158 K C -2.559 174.092 176.600 0.085 0.000 1.091 158 K CA -1.521 54.791 56.287 0.042 0.000 1.046 158 K CB 0.081 32.599 32.500 0.030 0.000 0.982 158 K HN -0.215 nan 8.250 nan 0.000 0.429 159 P HA -0.101 nan 4.420 nan 0.000 0.264 159 P C -1.104 176.302 177.300 0.178 0.000 1.179 159 P CA 0.336 63.553 63.100 0.196 0.000 0.763 159 P CB 0.433 32.270 31.700 0.229 0.000 0.806 160 D N 2.152 122.682 120.400 0.216 0.000 2.313 160 D HA 0.168 4.808 4.640 0.000 0.000 0.239 160 D C -0.251 176.148 176.300 0.165 0.000 1.142 160 D CA -0.041 54.059 54.000 0.167 0.000 0.847 160 D CB 0.898 41.792 40.800 0.157 0.000 1.082 160 D HN -0.002 nan 8.370 nan 0.000 0.480 161 V N 4.718 124.720 119.914 0.146 0.000 2.407 161 V HA 0.451 4.571 4.120 0.000 0.000 0.278 161 V C 0.501 176.672 176.094 0.128 0.000 1.037 161 V CA -0.432 61.964 62.300 0.159 0.000 0.900 161 V CB 1.109 33.021 31.823 0.149 0.000 0.983 161 V HN 0.457 nan 8.190 nan 0.000 0.459 162 M N 2.585 122.265 119.600 0.134 0.000 2.484 162 M HA 0.665 5.145 4.480 0.000 0.000 0.289 162 M C -0.982 175.416 176.300 0.163 0.000 1.206 162 M CA -0.676 54.712 55.300 0.146 0.000 0.892 162 M CB 2.207 34.896 32.600 0.148 0.000 1.712 162 M HN 0.626 nan 8.290 nan 0.000 0.462 163 E N 1.189 121.505 120.200 0.192 0.000 2.249 163 E HA 0.584 4.934 4.350 0.000 0.000 0.280 163 E C -1.218 175.518 176.600 0.227 0.000 1.016 163 E CA -0.111 56.390 56.400 0.168 0.000 0.830 163 E CB 1.370 31.174 29.700 0.174 0.000 1.081 163 E HN 0.746 nan 8.360 nan 0.000 0.395 164 T N 3.747 118.330 114.554 0.049 0.000 2.886 164 T HA 0.311 4.661 4.350 0.000 0.000 0.292 164 T C -0.462 173.892 174.700 -0.576 0.000 1.012 164 T CA -0.676 61.342 62.100 -0.137 0.000 0.982 164 T CB 1.367 70.274 68.868 0.064 0.000 1.018 164 T HN 0.474 nan 8.240 nan 0.000 0.451 165 R N 1.616 121.270 120.500 -1.410 0.000 2.615 165 R HA 0.627 4.967 4.340 0.000 0.000 0.270 165 R C -1.222 174.725 176.300 -0.587 0.000 1.081 165 R CA -0.352 55.110 56.100 -1.063 0.000 1.154 165 R CB 0.439 29.801 30.300 -1.565 0.000 1.063 165 R HN 0.409 nan 8.270 nan 0.000 0.519 166 V N 2.795 122.488 119.914 -0.370 0.000 2.483 166 V HA 0.544 4.664 4.120 0.000 0.000 0.297 166 V C 0.386 176.378 176.094 -0.170 0.000 1.027 166 V CA -0.454 61.719 62.300 -0.211 0.000 0.855 166 V CB 1.410 33.155 31.823 -0.129 0.000 0.995 166 V HN 1.016 nan 8.190 nan 0.000 0.424 167 G N 1.878 110.596 108.800 -0.136 0.000 3.016 167 G HA2 0.924 4.884 3.960 0.000 0.000 0.270 167 G HA3 0.924 4.884 3.960 0.000 0.000 0.270 167 G C 0.131 174.969 174.900 -0.102 0.000 1.352 167 G CA -0.042 44.994 45.100 -0.107 0.000 1.060 167 G HN 1.401 nan 8.290 nan 0.000 0.538 168 G N -1.589 107.156 108.800 -0.090 0.000 2.178 168 G HA2 0.458 4.418 3.960 0.000 0.000 0.147 168 G HA3 0.458 4.418 3.960 0.000 0.000 0.147 168 G C 0.794 175.644 174.900 -0.084 0.000 1.245 168 G CA 0.386 45.424 45.100 -0.104 0.000 1.275 168 G HN 1.694 nan 8.290 nan 0.000 0.491 169 G N 0.336 109.080 108.800 -0.093 0.000 2.335 169 G HA2 0.485 4.445 3.960 0.000 0.000 0.285 169 G HA3 0.485 4.445 3.960 0.000 0.000 0.285 169 G C 1.032 175.906 174.900 -0.042 0.000 1.448 169 G CA 1.617 46.679 45.100 -0.063 0.000 1.070 169 G HN 2.058 nan 8.290 nan 0.000 0.564 170 S N -0.841 114.847 115.700 -0.021 0.000 2.576 170 S HA 0.193 4.663 4.470 0.000 0.000 0.276 170 S C 1.729 176.324 174.600 -0.008 0.000 1.339 170 S CA -0.015 58.184 58.200 -0.002 0.000 1.039 170 S CB 1.440 64.657 63.200 0.028 0.000 0.902 170 S HN 1.406 nan 8.310 nan 0.000 0.516 171 V N 0.746 120.642 119.914 -0.030 0.000 2.357 171 V HA -0.231 3.889 4.120 0.000 0.000 0.257 171 V C 2.216 178.273 176.094 -0.063 0.000 1.082 171 V CA 2.381 64.618 62.300 -0.105 0.000 1.078 171 V CB -2.019 29.646 31.823 -0.264 0.000 0.663 171 V HN 0.843 nan 8.190 nan 0.000 0.455 172 S N 0.122 115.867 115.700 0.073 0.000 2.345 172 S HA -0.194 4.276 4.470 0.000 0.000 0.220 172 S C 1.820 176.457 174.600 0.062 0.000 1.031 172 S CA 1.622 59.905 58.200 0.137 0.000 0.996 172 S CB -0.602 62.716 63.200 0.197 0.000 0.882 172 S HN 0.725 nan 8.310 nan 0.000 0.445 173 D N 1.267 121.690 120.400 0.038 0.000 2.123 173 D HA -0.147 4.493 4.640 0.000 0.000 0.196 173 D C 2.176 178.493 176.300 0.027 0.000 0.992 173 D CA 1.192 55.204 54.000 0.020 0.000 0.833 173 D CB -0.175 40.621 40.800 -0.006 0.000 0.954 173 D HN 0.530 nan 8.370 nan 0.000 0.455 174 R N 0.888 121.391 120.500 0.005 0.000 2.153 174 R HA 0.052 4.392 4.340 0.000 0.000 0.218 174 R C 2.555 178.878 176.300 0.038 0.000 1.072 174 R CA 0.331 56.447 56.100 0.027 0.000 0.990 174 R CB -0.786 29.496 30.300 -0.030 0.000 0.889 174 R HN 0.147 nan 8.270 nan 0.000 0.452 175 L N 1.413 122.641 121.223 0.007 0.000 1.990 175 L HA -0.228 4.112 4.340 0.000 0.000 0.213 175 L C 1.470 178.349 176.870 0.016 0.000 1.072 175 L CA 1.977 56.817 54.840 -0.000 0.000 0.755 175 L CB -0.409 41.656 42.059 0.009 0.000 0.889 175 L HN 0.317 nan 8.230 nan 0.000 0.432 176 D N -1.255 119.166 120.400 0.035 0.000 2.084 176 D HA -0.269 4.371 4.640 0.000 0.000 0.194 176 D C 1.939 178.256 176.300 0.028 0.000 0.990 176 D CA 1.669 55.687 54.000 0.030 0.000 0.826 176 D CB -0.346 40.477 40.800 0.038 0.000 0.971 176 D HN 0.503 nan 8.370 nan 0.000 0.453 177 H N 1.154 120.200 119.070 -0.041 0.000 2.394 177 H HA -0.154 4.402 4.556 0.000 0.000 0.297 177 H C 1.797 177.084 175.328 -0.067 0.000 1.113 177 H CA 2.042 58.057 56.048 -0.055 0.000 1.277 177 H CB -0.153 29.570 29.762 -0.065 0.000 1.370 177 H HN 0.115 nan 8.280 nan 0.000 0.506 178 A N 0.510 123.284 122.820 -0.076 0.000 1.828 178 A HA -0.111 4.209 4.320 0.000 0.000 0.215 178 A C 2.598 180.097 177.584 -0.142 0.000 1.203 178 A CA 1.512 53.468 52.037 -0.135 0.000 0.614 178 A CB -1.119 17.835 19.000 -0.076 0.000 0.844 178 A HN 0.442 nan 8.150 nan 0.000 0.445 179 L N -0.261 120.913 121.223 -0.081 0.000 2.030 179 L HA -0.366 3.974 4.340 0.000 0.000 0.222 179 L C 2.376 179.198 176.870 -0.080 0.000 1.082 179 L CA 2.008 56.812 54.840 -0.060 0.000 0.785 179 L CB -1.189 40.853 42.059 -0.027 0.000 0.895 179 L HN 0.445 nan 8.230 nan 0.000 0.439 180 D N 0.273 120.613 120.400 -0.100 0.000 2.205 180 D HA -0.239 4.401 4.640 0.000 0.000 0.190 180 D C 2.137 178.365 176.300 -0.120 0.000 1.002 180 D CA 2.136 56.072 54.000 -0.106 0.000 0.848 180 D CB -0.302 40.418 40.800 -0.134 0.000 0.975 180 D HN 0.340 nan 8.370 nan 0.000 0.449 181 I N 0.960 121.416 120.570 -0.189 0.000 2.065 181 I HA -0.353 3.817 4.170 0.000 0.000 0.236 181 I C 2.640 178.697 176.117 -0.101 0.000 1.028 181 I CA 1.228 62.428 61.300 -0.166 0.000 1.299 181 I CB -0.953 36.898 38.000 -0.248 0.000 1.015 181 I HN -0.071 nan 8.210 nan 0.000 0.396 182 V N 0.870 120.721 119.914 -0.106 0.000 2.218 182 V HA -0.348 3.772 4.120 0.000 0.000 0.251 182 V C 2.545 178.615 176.094 -0.039 0.000 1.057 182 V CA 2.389 64.648 62.300 -0.068 0.000 1.022 182 V CB -1.012 30.767 31.823 -0.073 0.000 0.645 182 V HN 0.453 nan 8.190 nan 0.000 0.451 183 E N 0.379 120.558 120.200 -0.035 0.000 2.172 183 E HA -0.276 4.074 4.350 0.000 0.000 0.213 183 E C 1.771 178.353 176.600 -0.029 0.000 1.051 183 E CA 2.014 58.401 56.400 -0.022 0.000 0.860 183 E CB -0.780 28.907 29.700 -0.022 0.000 0.755 183 E HN 0.733 nan 8.360 nan 0.000 0.462 184 D N -0.876 119.504 120.400 -0.033 0.000 2.084 184 D HA -0.105 4.535 4.640 0.000 0.000 0.231 184 D C 1.713 177.999 176.300 -0.024 0.000 1.023 184 D CA 1.910 55.894 54.000 -0.027 0.000 0.934 184 D CB -0.335 40.450 40.800 -0.025 0.000 1.205 184 D HN 0.404 nan 8.370 nan 0.000 0.485 185 G N -2.539 106.256 108.800 -0.009 0.000 3.873 185 G HA2 0.348 4.308 3.960 0.000 0.000 0.232 185 G HA3 0.348 4.308 3.960 0.000 0.000 0.232 185 G C 0.956 175.881 174.900 0.041 0.000 1.097 185 G CA 0.633 45.738 45.100 0.008 0.000 0.889 185 G HN 0.592 nan 8.290 nan 0.000 0.532 186 G N 0.514 109.333 108.800 0.032 0.000 2.168 186 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 186 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 186 G C 0.122 175.137 174.900 0.192 0.000 0.997 186 G CA 0.667 45.806 45.100 0.065 0.000 0.708 186 G HN 0.770 nan 8.290 nan 0.000 0.520 187 E N 1.358 121.634 120.200 0.127 0.000 2.223 187 E HA 0.443 4.793 4.350 0.000 0.000 0.282 187 E C 0.425 177.131 176.600 0.177 0.000 1.046 187 E CA -0.700 55.767 56.400 0.112 0.000 0.857 187 E CB 0.281 30.000 29.700 0.031 0.000 1.055 187 E HN 0.637 nan 8.360 nan 0.000 0.409 188 H N 1.478 120.565 119.070 0.028 0.000 2.980 188 H HA 0.759 5.315 4.556 0.000 0.000 0.367 188 H C -1.471 173.865 175.328 0.014 0.000 1.206 188 H CA -1.088 54.965 56.048 0.008 0.000 1.126 188 H CB 1.141 30.911 29.762 0.013 0.000 1.838 188 H HN 0.448 nan 8.280 nan 0.000 0.552 189 A N 1.199 123.931 122.820 -0.147 0.000 2.387 189 A HA 0.453 4.773 4.320 0.000 0.000 0.298 189 A C 1.192 178.289 177.584 -0.811 0.000 1.165 189 A CA -0.615 51.171 52.037 -0.418 0.000 0.814 189 A CB 1.579 20.438 19.000 -0.234 0.000 1.357 189 A HN 0.845 nan 8.150 nan 0.000 0.443 190 M N 0.492 119.466 119.600 -1.043 0.000 2.229 190 M HA -0.132 4.348 4.480 0.000 0.000 0.264 190 M C 1.309 177.393 176.300 -0.361 0.000 1.063 190 M CA 1.721 56.511 55.300 -0.849 0.000 1.114 190 M CB -0.318 31.947 32.600 -0.559 0.000 1.387 190 M HN 0.792 nan 8.290 nan 0.000 0.420 191 N N 0.814 119.341 118.700 -0.289 0.000 2.094 191 N HA -0.192 4.548 4.740 0.000 0.000 0.191 191 N C 0.951 176.358 175.510 -0.170 0.000 1.023 191 N CA 1.927 54.868 53.050 -0.181 0.000 0.857 191 N CB -0.689 37.707 38.487 -0.152 0.000 1.013 191 N HN 0.465 nan 8.380 nan 0.000 0.426 192 D N 0.296 120.581 120.400 -0.191 0.000 2.311 192 D HA -0.026 4.614 4.640 0.000 0.000 0.212 192 D C 1.736 177.923 176.300 -0.187 0.000 0.972 192 D CA 0.669 54.582 54.000 -0.145 0.000 0.887 192 D CB 0.095 40.841 40.800 -0.090 0.000 0.915 192 D HN 0.445 nan 8.370 nan 0.000 0.497 193 I N -2.173 118.223 120.570 -0.291 0.000 3.739 193 I HA 0.097 4.267 4.170 0.000 0.000 0.272 193 I C 0.083 175.818 176.117 -0.637 0.000 1.167 193 I CA -0.010 60.989 61.300 -0.501 0.000 1.386 193 I CB 0.353 37.933 38.000 -0.699 0.000 1.490 193 I HN -0.230 nan 8.210 nan 0.000 0.452 194 F N 1.179 121.052 119.950 -0.127 0.000 2.440 194 F HA 0.582 5.109 4.527 0.000 0.000 0.328 194 F C 0.321 176.047 175.800 -0.122 0.000 1.070 194 F CA -0.733 57.200 58.000 -0.111 0.000 1.011 194 F CB 1.051 39.971 39.000 -0.132 0.000 1.226 194 F HN -0.158 nan 8.300 nan 0.000 0.491 195 R N 1.467 122.025 120.500 0.097 0.000 2.513 195 R HA 0.731 5.071 4.340 0.000 0.000 0.301 195 R C -1.057 175.241 176.300 -0.003 0.000 0.968 195 R CA -0.680 55.426 56.100 0.009 0.000 0.872 195 R CB 1.362 31.652 30.300 -0.017 0.000 1.177 195 R HN 0.833 nan 8.270 nan 0.000 0.444 196 A N 2.802 125.603 122.820 -0.032 0.000 2.600 196 A HA 0.322 4.642 4.320 0.000 0.000 0.244 196 A C 1.322 178.871 177.584 -0.058 0.000 1.016 196 A CA 1.331 53.341 52.037 -0.045 0.000 0.778 196 A CB -0.799 18.175 19.000 -0.045 0.000 0.920 196 A HN 1.579 nan 8.150 nan 0.000 0.513 197 G N 1.805 110.554 108.800 -0.086 0.000 2.179 197 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 197 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 197 G C -0.014 174.743 174.900 -0.238 0.000 0.990 197 G CA 0.302 45.315 45.100 -0.145 0.000 0.646 197 G HN 0.876 nan 8.290 nan 0.000 0.517 198 E N -0.509 119.603 120.200 -0.148 0.000 2.318 198 E HA 0.535 4.885 4.350 0.000 0.000 0.265 198 E C -0.697 175.815 176.600 -0.148 0.000 1.069 198 E CA -0.718 55.609 56.400 -0.121 0.000 0.893 198 E CB 0.930 30.677 29.700 0.078 0.000 1.076 198 E HN 0.355 nan 8.360 nan 0.000 0.414 199 Y N 0.413 120.765 120.300 0.087 0.000 2.326 199 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 199 Y C 0.299 176.260 175.900 0.101 0.000 1.023 199 Y CA -0.764 57.380 58.100 0.073 0.000 1.143 199 Y CB 1.406 39.901 38.460 0.059 0.000 1.183 199 Y HN 0.482 nan 8.280 nan 0.000 0.485 200 A N 2.564 125.534 122.820 0.250 0.000 2.387 200 A HA 0.660 4.980 4.320 0.000 0.000 0.303 200 A C -1.405 176.268 177.584 0.148 0.000 1.145 200 A CA -0.896 51.249 52.037 0.180 0.000 0.801 200 A CB 1.187 20.194 19.000 0.011 0.000 1.342 200 A HN 0.624 nan 8.150 nan 0.000 0.440 201 D N 0.793 121.278 120.400 0.142 0.000 2.408 201 D HA 0.482 5.122 4.640 0.000 0.000 0.243 201 D C -0.920 175.451 176.300 0.118 0.000 1.075 201 D CA 0.036 54.109 54.000 0.121 0.000 0.832 201 D CB 1.771 42.661 40.800 0.150 0.000 1.162 201 D HN 0.173 nan 8.370 nan 0.000 0.515 202 V N 1.342 121.241 119.914 -0.024 0.000 2.427 202 V HA 0.723 4.843 4.120 0.000 0.000 0.286 202 V C 0.313 176.284 176.094 -0.205 0.000 1.034 202 V CA -0.791 61.388 62.300 -0.201 0.000 0.893 202 V CB 1.383 33.008 31.823 -0.332 0.000 0.982 202 V HN 0.657 nan 8.190 nan 0.000 0.452 203 A N 3.430 126.051 122.820 -0.331 0.000 2.337 203 A HA 1.010 5.330 4.320 0.000 0.000 0.329 203 A C 0.184 177.542 177.584 -0.377 0.000 1.146 203 A CA 0.018 51.788 52.037 -0.445 0.000 0.800 203 A CB 1.670 20.123 19.000 -0.911 0.000 1.220 203 A HN 1.264 nan 8.150 nan 0.000 0.472 204 G N -0.919 107.702 108.800 -0.299 0.000 2.649 204 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 204 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 204 G C -1.758 172.999 174.900 -0.237 0.000 1.426 204 G CA -0.408 44.535 45.100 -0.261 0.000 0.794 204 G HN 0.961 nan 8.290 nan 0.000 0.483 205 V N 2.390 122.147 119.914 -0.262 0.000 2.259 205 V HA 0.358 4.478 4.120 0.000 0.000 0.267 205 V C 1.145 177.064 176.094 -0.291 0.000 1.051 205 V CA -0.111 61.983 62.300 -0.343 0.000 0.830 205 V CB 0.113 31.602 31.823 -0.556 0.000 1.080 205 V HN 1.173 nan 8.190 nan 0.000 0.467 206 T N 2.813 117.258 114.554 -0.182 0.000 2.769 206 T HA -0.078 4.272 4.350 0.000 0.000 0.353 206 T C 0.277 174.930 174.700 -0.078 0.000 1.081 206 T CA -0.007 62.029 62.100 -0.106 0.000 1.118 206 T CB 0.135 68.978 68.868 -0.042 0.000 1.042 206 T HN 0.600 nan 8.240 nan 0.000 0.541 207 K N 1.162 121.542 120.400 -0.033 0.000 2.448 207 K HA 0.358 4.678 4.320 0.000 0.000 0.278 207 K C 0.870 177.491 176.600 0.035 0.000 1.009 207 K CA 0.054 56.346 56.287 0.008 0.000 0.995 207 K CB 0.324 32.824 32.500 -0.000 0.000 0.917 207 K HN 0.802 nan 8.250 nan 0.000 0.481 208 G N 2.403 111.256 108.800 0.087 0.000 2.338 208 G HA2 0.082 4.042 3.960 0.000 0.000 0.295 208 G HA3 0.082 4.042 3.960 0.000 0.000 0.295 208 G C 0.016 174.920 174.900 0.007 0.000 1.132 208 G CA -0.548 44.593 45.100 0.069 0.000 0.922 208 G HN 0.594 nan 8.290 nan 0.000 0.427 209 K N 2.354 122.746 120.400 -0.013 0.000 2.399 209 K HA 0.311 4.631 4.320 0.000 0.000 0.204 209 K C 1.479 178.064 176.600 -0.026 0.000 1.023 209 K CA 0.136 56.412 56.287 -0.018 0.000 1.127 209 K CB 0.766 33.256 32.500 -0.017 0.000 0.856 209 K HN 0.858 nan 8.250 nan 0.000 0.514 210 G N 2.036 110.811 108.800 -0.041 0.000 2.575 210 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 210 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 210 G C 0.038 174.922 174.900 -0.026 0.000 1.264 210 G CA -0.004 45.070 45.100 -0.043 0.000 0.935 210 G HN 0.316 nan 8.290 nan 0.000 0.568 211 T N -1.202 113.343 114.554 -0.015 0.000 2.910 211 T HA 0.671 5.021 4.350 0.000 0.000 0.293 211 T C -0.199 174.504 174.700 0.005 0.000 1.015 211 T CA 0.034 62.135 62.100 0.002 0.000 1.094 211 T CB 1.894 70.767 68.868 0.009 0.000 0.968 211 T HN 0.807 nan 8.240 nan 0.000 0.521 212 Q N 0.657 120.465 119.800 0.014 0.000 2.462 212 Q HA 0.530 4.870 4.340 0.000 0.000 0.285 212 Q C 0.213 176.237 176.000 0.040 0.000 1.035 212 Q CA -0.785 55.026 55.803 0.013 0.000 0.799 212 Q CB 2.132 30.863 28.738 -0.011 0.000 1.452 212 Q HN 1.026 nan 8.270 nan 0.000 0.404 213 G N 0.813 109.641 108.800 0.046 0.000 2.684 213 G HA2 0.279 4.239 3.960 0.000 0.000 0.255 213 G HA3 0.279 4.239 3.960 0.000 0.000 0.255 213 G C -1.828 173.144 174.900 0.120 0.000 1.219 213 G CA -0.772 44.375 45.100 0.079 0.000 0.901 213 G HN 0.322 nan 8.290 nan 0.000 0.548 214 P HA -0.052 nan 4.420 nan 0.000 0.217 214 P C 2.090 179.527 177.300 0.228 0.000 1.151 214 P CA 0.299 63.583 63.100 0.306 0.000 0.828 214 P CB 0.121 31.958 31.700 0.229 0.000 0.788 215 V N 0.802 120.796 119.914 0.134 0.000 2.255 215 V HA -0.288 3.832 4.120 0.000 0.000 0.247 215 V C 2.521 178.655 176.094 0.067 0.000 1.051 215 V CA 2.147 64.504 62.300 0.096 0.000 1.018 215 V CB -1.022 30.842 31.823 0.069 0.000 0.641 215 V HN 0.166 nan 8.190 nan 0.000 0.445 216 K N -0.066 120.358 120.400 0.039 0.000 2.044 216 K HA -0.143 4.177 4.320 0.000 0.000 0.204 216 K C 2.452 179.017 176.600 -0.058 0.000 1.049 216 K CA 1.228 57.513 56.287 -0.005 0.000 0.945 216 K CB -0.156 32.337 32.500 -0.011 0.000 0.724 216 K HN 0.237 nan 8.250 nan 0.000 0.440 217 R N -0.834 119.614 120.500 -0.086 0.000 2.092 217 R HA -0.114 4.226 4.340 0.000 0.000 0.231 217 R C 0.724 176.701 176.300 -0.538 0.000 1.119 217 R CA 1.730 57.639 56.100 -0.319 0.000 0.970 217 R CB 0.013 30.108 30.300 -0.342 0.000 0.864 217 R HN 0.335 nan 8.270 nan 0.000 0.440 218 W N -1.107 120.190 121.300 -0.005 0.000 2.870 218 W HA 0.364 5.024 4.660 0.000 0.000 0.358 218 W C 0.666 177.179 176.519 -0.010 0.000 1.043 218 W CA 0.153 57.492 57.345 -0.010 0.000 1.692 218 W CB 0.780 30.240 29.460 -0.001 0.000 1.100 218 W HN 0.220 nan 8.180 nan 0.000 0.557 219 G N 1.976 110.861 108.800 0.141 0.000 2.273 219 G HA2 -0.209 3.751 3.960 0.000 0.000 0.280 219 G HA3 -0.209 3.751 3.960 0.000 0.000 0.280 219 G C -0.022 174.942 174.900 0.106 0.000 1.047 219 G CA 0.224 45.379 45.100 0.092 0.000 0.869 219 G HN 0.464 nan 8.290 nan 0.000 0.502 220 V N -2.765 117.226 119.914 0.129 0.000 2.607 220 V HA 0.664 4.784 4.120 0.000 0.000 0.289 220 V C 0.817 176.951 176.094 0.068 0.000 1.053 220 V CA -0.985 61.371 62.300 0.094 0.000 0.996 220 V CB 1.386 33.267 31.823 0.098 0.000 0.995 220 V HN 0.468 nan 8.190 nan 0.000 0.476 221 Q N 2.232 122.061 119.800 0.049 0.000 2.523 221 Q HA 0.128 4.468 4.340 0.000 0.000 0.283 221 Q C -0.022 176.008 176.000 0.049 0.000 1.140 221 Q CA 0.640 56.468 55.803 0.042 0.000 0.981 221 Q CB 0.450 29.207 28.738 0.032 0.000 1.310 221 Q HN 0.748 nan 8.270 nan 0.000 0.483 222 K N 1.741 122.171 120.400 0.050 0.000 2.095 222 K HA 0.321 4.641 4.320 0.000 0.000 0.252 222 K C -0.300 176.341 176.600 0.068 0.000 0.977 222 K CA -0.818 55.505 56.287 0.060 0.000 0.900 222 K CB 0.866 33.399 32.500 0.055 0.000 1.060 222 K HN 0.420 nan 8.250 nan 0.000 0.449 223 R N 1.839 122.392 120.500 0.089 0.000 2.640 223 R HA 0.052 4.392 4.340 0.000 0.000 0.270 223 R C 0.146 176.515 176.300 0.115 0.000 1.024 223 R CA 0.232 56.398 56.100 0.111 0.000 1.085 223 R CB 0.233 30.631 30.300 0.162 0.000 0.963 223 R HN 0.319 nan 8.270 nan 0.000 0.426 224 K N 0.933 121.416 120.400 0.138 0.000 2.166 224 K HA 0.359 4.679 4.320 0.000 0.000 0.245 224 K C 0.935 177.606 176.600 0.118 0.000 0.967 224 K CA -0.012 56.345 56.287 0.117 0.000 0.863 224 K CB 1.471 34.032 32.500 0.101 0.000 1.107 224 K HN 0.753 nan 8.250 nan 0.000 0.436 225 G N 2.152 110.984 108.800 0.053 0.000 2.685 225 G HA2 -0.437 3.523 3.960 0.000 0.000 0.329 225 G HA3 -0.437 3.523 3.960 0.000 0.000 0.329 225 G C 1.048 175.921 174.900 -0.046 0.000 1.271 225 G CA 1.138 46.236 45.100 -0.003 0.000 1.003 225 G HN 0.666 nan 8.290 nan 0.000 0.549 226 K N -0.091 120.208 120.400 -0.169 0.000 2.211 226 K HA -0.070 4.250 4.320 0.000 0.000 0.203 226 K C 2.178 178.682 176.600 -0.161 0.000 1.050 226 K CA 1.525 57.695 56.287 -0.196 0.000 0.945 226 K CB -0.212 32.121 32.500 -0.278 0.000 0.732 226 K HN 0.651 nan 8.250 nan 0.000 0.451 227 H N -0.797 118.301 119.070 0.047 0.000 2.559 227 H HA 0.028 4.584 4.556 0.000 0.000 0.273 227 H C 1.406 176.796 175.328 0.103 0.000 1.000 227 H CA 1.017 57.103 56.048 0.063 0.000 1.195 227 H CB 0.269 30.049 29.762 0.029 0.000 1.368 227 H HN 0.302 nan 8.280 nan 0.000 0.592 228 A N 0.487 123.400 122.820 0.155 0.000 2.195 228 A HA 0.077 4.397 4.320 0.000 0.000 0.210 228 A C 2.170 179.816 177.584 0.103 0.000 1.165 228 A CA 0.051 52.167 52.037 0.131 0.000 0.806 228 A CB 0.181 19.234 19.000 0.088 0.000 0.847 228 A HN 0.177 nan 8.150 nan 0.000 0.482 229 R N -0.837 119.716 120.500 0.088 0.000 2.397 229 R HA 0.097 4.437 4.340 0.000 0.000 0.241 229 R C 1.051 177.400 176.300 0.082 0.000 0.914 229 R CA -0.012 56.125 56.100 0.062 0.000 1.071 229 R CB 0.254 30.573 30.300 0.032 0.000 1.116 229 R HN 0.320 nan 8.270 nan 0.000 0.524 230 Q N -0.500 119.397 119.800 0.162 0.000 2.378 230 Q HA 0.095 4.435 4.340 0.000 0.000 0.205 230 Q C 1.139 177.240 176.000 0.168 0.000 0.954 230 Q CA 1.195 57.133 55.803 0.225 0.000 0.901 230 Q CB 0.806 29.760 28.738 0.361 0.000 0.981 230 Q HN 0.508 nan 8.270 nan 0.000 0.483 231 G N -1.837 107.001 108.800 0.062 0.000 2.321 231 G HA2 -0.096 3.864 3.960 0.000 0.000 0.174 231 G HA3 -0.096 3.864 3.960 0.000 0.000 0.174 231 G C -0.723 173.859 174.900 -0.530 0.000 1.008 231 G CA -0.725 44.167 45.100 -0.347 0.000 0.739 231 G HN 0.081 nan 8.290 nan 0.000 0.502 232 W N 0.215 121.530 121.300 0.026 0.000 2.715 232 W HA 0.619 5.279 4.660 0.000 0.000 0.331 232 W C 0.430 176.968 176.519 0.032 0.000 1.031 232 W CA -0.703 56.657 57.345 0.025 0.000 1.237 232 W CB 1.388 30.864 29.460 0.026 0.000 1.378 232 W HN 0.067 nan 8.180 nan 0.000 0.454 233 R N 0.916 121.527 120.500 0.185 0.000 2.302 233 R HA 0.152 4.492 4.340 0.000 0.000 0.187 233 R C 0.625 176.995 176.300 0.116 0.000 0.904 233 R CA 0.254 56.431 56.100 0.127 0.000 1.105 233 R CB 0.643 30.984 30.300 0.069 0.000 1.239 233 R HN 0.246 nan 8.270 nan 0.000 0.620 234 R N 1.533 122.097 120.500 0.108 0.000 2.886 234 R HA 0.395 4.735 4.340 0.000 0.000 0.306 234 R C -0.782 175.584 176.300 0.109 0.000 1.300 234 R CA -0.275 55.882 56.100 0.094 0.000 1.441 234 R CB 0.902 31.244 30.300 0.070 0.000 1.328 234 R HN -0.142 nan 8.270 nan 0.000 0.629 235 R N 1.533 122.116 120.500 0.139 0.000 2.575 235 R HA 0.396 4.736 4.340 0.000 0.000 0.293 235 R C 0.430 176.783 176.300 0.087 0.000 0.983 235 R CA -0.897 55.287 56.100 0.140 0.000 0.887 235 R CB 2.178 32.625 30.300 0.246 0.000 1.184 235 R HN 0.280 nan 8.270 nan 0.000 0.445 236 I N -0.795 119.804 120.570 0.048 0.000 3.246 236 I HA 0.111 4.281 4.170 0.000 0.000 0.280 236 I C 1.365 177.456 176.117 -0.043 0.000 1.239 236 I CA 0.151 61.452 61.300 0.001 0.000 1.336 236 I CB 0.464 38.455 38.000 -0.016 0.000 1.383 236 I HN 0.702 nan 8.210 nan 0.000 0.617 237 G N 2.894 111.650 108.800 -0.073 0.000 2.480 237 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 237 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 237 G C 0.475 175.300 174.900 -0.125 0.000 1.200 237 G CA 1.174 46.202 45.100 -0.121 0.000 0.782 237 G HN 1.024 nan 8.290 nan 0.000 0.554 238 N N -1.548 117.097 118.700 -0.092 0.000 2.710 238 N HA 0.167 4.907 4.740 0.000 0.000 0.257 238 N C -0.002 175.467 175.510 -0.067 0.000 1.327 238 N CA -0.696 52.303 53.050 -0.085 0.000 0.861 238 N CB 1.012 39.444 38.487 -0.091 0.000 1.532 238 N HN -0.006 nan 8.380 nan 0.000 0.499 239 L N 0.091 121.278 121.223 -0.061 0.000 2.610 239 L HA 0.335 4.675 4.340 0.000 0.000 0.232 239 L C 1.122 177.961 176.870 -0.053 0.000 1.149 239 L CA 0.773 55.581 54.840 -0.055 0.000 0.872 239 L CB -0.901 41.131 42.059 -0.044 0.000 0.992 239 L HN 0.940 nan 8.230 nan 0.000 0.447 240 G N -0.653 108.116 108.800 -0.050 0.000 2.347 240 G HA2 0.085 4.045 3.960 0.000 0.000 0.321 240 G HA3 0.085 4.045 3.960 0.000 0.000 0.321 240 G C -3.060 171.829 174.900 -0.017 0.000 1.412 240 G CA -0.990 44.089 45.100 -0.034 0.000 0.990 240 G HN -0.187 nan 8.290 nan 0.000 0.637 241 P HA 0.122 nan 4.420 nan 0.000 0.275 241 P C 0.599 177.973 177.300 0.122 0.000 1.266 241 P CA -0.453 62.684 63.100 0.062 0.000 0.793 241 P CB 0.880 32.618 31.700 0.062 0.000 1.074 242 W N 1.018 122.302 121.300 -0.028 0.000 2.317 242 W HA -0.106 4.554 4.660 0.000 0.000 0.318 242 W C -0.135 176.372 176.519 -0.020 0.000 1.227 242 W CA 1.511 58.842 57.345 -0.023 0.000 1.269 242 W CB -0.808 28.640 29.460 -0.021 0.000 1.155 242 W HN 0.306 nan 8.180 nan 0.000 0.484 243 N N 0.442 119.336 118.700 0.322 0.000 2.284 243 N HA 0.257 4.997 4.740 0.000 0.000 0.300 243 N C -2.527 173.036 175.510 0.088 0.000 1.047 243 N CA -1.580 51.571 53.050 0.169 0.000 0.821 243 N CB 1.549 40.082 38.487 0.077 0.000 1.337 243 N HN -0.169 nan 8.380 nan 0.000 0.482 244 P HA 0.114 nan 4.420 nan 0.000 0.271 244 P C -0.534 176.811 177.300 0.075 0.000 1.220 244 P CA -0.156 62.980 63.100 0.060 0.000 0.768 244 P CB 0.460 32.178 31.700 0.031 0.000 0.848 245 S N 4.315 120.073 115.700 0.095 0.000 3.911 245 S HA 0.065 4.535 4.470 0.000 0.000 0.188 245 S C 0.699 175.320 174.600 0.035 0.000 1.147 245 S CA -0.197 58.053 58.200 0.083 0.000 0.961 245 S CB -1.091 62.170 63.200 0.102 0.000 1.582 245 S HN 0.547 nan 8.310 nan 0.000 0.458 246 R N -1.784 118.727 120.500 0.020 0.000 2.753 246 R HA 0.359 4.699 4.340 0.000 0.000 0.272 246 R C -2.083 174.213 176.300 -0.006 0.000 1.034 246 R CA -0.978 55.124 56.100 0.004 0.000 0.869 246 R CB 0.407 30.712 30.300 0.009 0.000 1.264 246 R HN 0.008 nan 8.270 nan 0.000 0.481 247 V N 2.373 122.279 119.914 -0.013 0.000 2.385 247 V HA 0.335 4.455 4.120 0.000 0.000 0.269 247 V C 0.716 176.796 176.094 -0.024 0.000 1.043 247 V CA -0.477 61.809 62.300 -0.023 0.000 0.906 247 V CB 1.039 32.847 31.823 -0.025 0.000 0.995 247 V HN 0.568 nan 8.190 nan 0.000 0.467 248 R N 2.735 123.215 120.500 -0.033 0.000 2.594 248 R HA 0.112 4.452 4.340 0.000 0.000 0.272 248 R C 1.440 177.709 176.300 -0.052 0.000 1.074 248 R CA 0.438 56.516 56.100 -0.037 0.000 1.105 248 R CB 0.747 31.022 30.300 -0.042 0.000 1.008 248 R HN 0.884 nan 8.270 nan 0.000 0.472 249 S N -0.110 115.564 115.700 -0.043 0.000 2.607 249 S HA -0.096 4.374 4.470 0.000 0.000 0.224 249 S C 1.451 175.994 174.600 -0.095 0.000 0.969 249 S CA 0.860 59.032 58.200 -0.047 0.000 0.927 249 S CB -0.046 63.145 63.200 -0.016 0.000 0.772 249 S HN 0.820 nan 8.310 nan 0.000 0.533 250 T N -0.333 114.152 114.554 -0.115 0.000 3.081 250 T HA 0.204 4.554 4.350 0.000 0.000 0.250 250 T C 0.610 175.145 174.700 -0.276 0.000 1.100 250 T CA 0.212 62.207 62.100 -0.174 0.000 1.038 250 T CB -0.609 68.189 68.868 -0.118 0.000 0.962 250 T HN 0.495 nan 8.240 nan 0.000 0.516 251 V N 1.772 121.544 119.914 -0.237 0.000 2.530 251 V HA 0.501 4.621 4.120 0.000 0.000 0.282 251 V C -2.518 173.321 176.094 -0.425 0.000 1.048 251 V CA -2.489 59.649 62.300 -0.269 0.000 0.997 251 V CB 0.558 32.285 31.823 -0.159 0.000 0.987 251 V HN 0.141 nan 8.190 nan 0.000 0.477 252 P HA 0.181 nan 4.420 nan 0.000 0.261 252 P C -0.718 176.395 177.300 -0.311 0.000 1.203 252 P CA 0.404 62.966 63.100 -0.897 0.000 0.767 252 P CB 0.452 31.783 31.700 -0.614 0.000 0.785 253 Q N 0.776 120.515 119.800 -0.101 0.000 2.528 253 Q HA 0.256 4.596 4.340 0.000 0.000 0.289 253 Q C -0.087 176.088 176.000 0.292 0.000 1.091 253 Q CA -1.022 54.849 55.803 0.112 0.000 0.797 253 Q CB 1.892 30.665 28.738 0.057 0.000 1.466 253 Q HN 0.462 nan 8.270 nan 0.000 0.436 254 Q N 0.396 120.308 119.800 0.186 0.000 2.432 254 Q HA 0.376 4.716 4.340 0.000 0.000 0.264 254 Q C -0.511 175.581 176.000 0.153 0.000 1.035 254 Q CA 0.952 56.851 55.803 0.159 0.000 0.908 254 Q CB 0.580 29.378 28.738 0.100 0.000 1.280 254 Q HN 0.803 nan 8.270 nan 0.000 0.455 255 G N 1.846 110.715 108.800 0.116 0.000 2.327 255 G HA2 -0.023 3.937 3.960 0.000 0.000 0.291 255 G HA3 -0.023 3.937 3.960 0.000 0.000 0.291 255 G C -1.583 173.356 174.900 0.066 0.000 1.290 255 G CA -0.804 44.355 45.100 0.099 0.000 0.857 255 G HN 0.536 nan 8.290 nan 0.000 0.520 256 Q N 1.007 120.847 119.800 0.067 0.000 2.271 256 Q HA 0.441 4.781 4.340 0.000 0.000 0.273 256 Q C 0.058 176.102 176.000 0.073 0.000 1.051 256 Q CA 0.732 56.560 55.803 0.042 0.000 0.901 256 Q CB 0.538 29.297 28.738 0.035 0.000 1.174 256 Q HN 0.948 nan 8.270 nan 0.000 0.385 257 T N 0.652 115.226 114.554 0.033 0.000 2.881 257 T HA 0.742 5.092 4.350 0.000 0.000 0.291 257 T C -0.028 174.692 174.700 0.034 0.000 0.990 257 T CA 0.126 62.276 62.100 0.085 0.000 0.976 257 T CB 1.390 70.243 68.868 -0.025 0.000 0.970 257 T HN 0.793 nan 8.240 nan 0.000 0.438 258 G N 2.127 110.971 108.800 0.073 0.000 2.541 258 G HA2 0.279 4.239 3.960 0.000 0.000 0.686 258 G HA3 0.279 4.239 3.960 0.000 0.000 0.686 258 G C -0.499 174.190 174.900 -0.352 0.000 1.286 258 G CA -0.256 44.807 45.100 -0.063 0.000 0.894 258 G HN 1.973 nan 8.290 nan 0.000 0.575 259 Y N 0.192 120.320 120.300 -0.286 0.000 3.001 259 Y HA -0.206 4.344 4.550 0.000 0.000 0.187 259 Y C 0.388 176.052 175.900 -0.393 0.000 1.462 259 Y CA 1.949 59.887 58.100 -0.269 0.000 0.936 259 Y CB -1.538 36.783 38.460 -0.231 0.000 1.337 259 Y HN 0.944 nan 8.280 nan 0.000 0.428 260 H N -0.182 118.830 119.070 -0.098 0.000 2.855 260 H HA 0.505 5.061 4.556 0.000 0.000 0.363 260 H C -0.523 174.713 175.328 -0.154 0.000 1.185 260 H CA -0.727 55.272 56.048 -0.082 0.000 1.174 260 H CB 1.213 30.947 29.762 -0.048 0.000 1.857 260 H HN 0.368 nan 8.280 nan 0.000 0.565 261 Q N 1.976 121.795 119.800 0.031 0.000 2.290 261 Q HA 0.371 4.711 4.340 0.000 0.000 0.259 261 Q C -0.906 175.077 176.000 -0.029 0.000 0.941 261 Q CA -0.961 54.798 55.803 -0.072 0.000 0.912 261 Q CB 0.712 29.387 28.738 -0.106 0.000 1.244 261 Q HN 0.443 nan 8.270 nan 0.000 0.441 262 R N 2.180 122.635 120.500 -0.074 0.000 2.803 262 R HA 0.528 4.868 4.340 0.000 0.000 0.276 262 R C -1.087 175.152 176.300 -0.102 0.000 0.978 262 R CA -0.752 55.330 56.100 -0.030 0.000 0.939 262 R CB 2.307 32.582 30.300 -0.041 0.000 1.179 262 R HN 0.614 nan 8.270 nan 0.000 0.472 263 T N 1.752 116.270 114.554 -0.060 0.000 3.068 263 T HA 0.221 4.571 4.350 0.000 0.000 0.364 263 T C -0.468 174.212 174.700 -0.033 0.000 1.161 263 T CA -0.578 61.463 62.100 -0.099 0.000 1.155 263 T CB 0.766 69.570 68.868 -0.107 0.000 1.060 263 T HN 0.277 nan 8.240 nan 0.000 0.513 264 E N 2.566 122.737 120.200 -0.048 0.000 2.290 264 E HA 0.226 4.576 4.350 0.000 0.000 0.277 264 E C -0.317 176.279 176.600 -0.007 0.000 1.035 264 E CA -0.606 55.779 56.400 -0.025 0.000 0.873 264 E CB 0.846 30.519 29.700 -0.044 0.000 1.029 264 E HN 0.242 nan 8.360 nan 0.000 0.419 265 L N 3.290 124.512 121.223 -0.001 0.000 2.439 265 L HA 0.080 4.420 4.340 0.000 0.000 0.261 265 L C 0.437 177.296 176.870 -0.018 0.000 1.153 265 L CA -0.145 54.695 54.840 -0.001 0.000 0.808 265 L CB 0.178 42.230 42.059 -0.010 0.000 1.126 265 L HN 0.495 nan 8.230 nan 0.000 0.460 266 N N 1.231 119.918 118.700 -0.022 0.000 2.669 266 N HA -0.203 4.537 4.740 0.000 0.000 0.266 266 N C -0.757 174.757 175.510 0.007 0.000 1.024 266 N CA 0.663 53.664 53.050 -0.082 0.000 0.766 266 N CB -0.822 37.495 38.487 -0.284 0.000 0.898 266 N HN 0.433 nan 8.380 nan 0.000 0.548 267 K N 1.307 121.780 120.400 0.121 0.000 2.253 267 K HA 0.197 4.517 4.320 0.000 0.000 0.277 267 K C 0.774 177.539 176.600 0.275 0.000 1.053 267 K CA -0.435 55.942 56.287 0.150 0.000 0.892 267 K CB 1.731 34.281 32.500 0.084 0.000 1.102 267 K HN 0.275 nan 8.250 nan 0.000 0.469 268 R N 3.610 124.314 120.500 0.340 0.000 2.442 268 R HA 0.148 4.488 4.340 0.000 0.000 0.291 268 R C -0.310 176.031 176.300 0.070 0.000 1.069 268 R CA -0.300 55.935 56.100 0.224 0.000 1.022 268 R CB 0.392 30.810 30.300 0.197 0.000 0.976 268 R HN 0.486 nan 8.270 nan 0.000 0.443 269 L N 6.902 128.115 121.223 -0.016 0.000 2.312 269 L HA 0.104 4.444 4.340 0.000 0.000 0.287 269 L C 1.346 178.194 176.870 -0.036 0.000 1.091 269 L CA -0.619 54.203 54.840 -0.031 0.000 0.846 269 L CB 0.885 42.892 42.059 -0.085 0.000 1.219 269 L HN 0.724 nan 8.230 nan 0.000 0.439 270 I N 1.518 122.087 120.570 -0.002 0.000 2.142 270 I HA -0.130 4.040 4.170 0.000 0.000 0.240 270 I C 0.744 176.860 176.117 -0.001 0.000 1.078 270 I CA 1.442 62.743 61.300 0.002 0.000 1.343 270 I CB -0.571 37.444 38.000 0.025 0.000 1.046 270 I HN 0.724 nan 8.210 nan 0.000 0.405 271 D N -1.079 119.328 120.400 0.012 0.000 2.787 271 D HA 0.359 4.999 4.640 0.000 0.000 0.215 271 D C -1.067 175.225 176.300 -0.013 0.000 1.246 271 D CA -0.409 53.595 54.000 0.006 0.000 0.798 271 D CB 1.266 42.092 40.800 0.043 0.000 1.649 271 D HN -0.027 nan 8.370 nan 0.000 0.507 272 I N 2.834 123.347 120.570 -0.095 0.000 2.377 272 I HA 0.806 4.976 4.170 0.000 0.000 0.293 272 I C 1.007 176.927 176.117 -0.329 0.000 0.987 272 I CA -0.435 60.740 61.300 -0.208 0.000 1.185 272 I CB 1.667 39.557 38.000 -0.183 0.000 1.341 272 I HN 0.530 nan 8.210 nan 0.000 0.455 273 G N 4.468 112.842 108.800 -0.710 0.000 2.871 273 G HA2 0.588 4.548 3.960 0.000 0.000 0.282 273 G HA3 0.588 4.548 3.960 0.000 0.000 0.282 273 G C -1.769 172.625 174.900 -0.843 0.000 1.212 273 G CA -0.276 44.390 45.100 -0.723 0.000 0.812 273 G HN 0.554 nan 8.290 nan 0.000 0.547 274 E N -1.372 118.526 120.200 -0.503 0.000 2.381 274 E HA 0.495 4.845 4.350 0.000 0.000 0.286 274 E C -0.107 176.569 176.600 0.127 0.000 0.960 274 E CA 0.211 56.515 56.400 -0.159 0.000 0.793 274 E CB 1.666 31.308 29.700 -0.098 0.000 1.225 274 E HN 1.884 nan 8.360 nan 0.000 0.420 275 G N 3.335 112.285 108.800 0.250 0.000 2.301 275 G HA2 -0.136 3.824 3.960 0.000 0.000 0.194 275 G HA3 -0.136 3.824 3.960 0.000 0.000 0.194 275 G C -0.661 174.371 174.900 0.221 0.000 1.266 275 G CA 0.124 45.348 45.100 0.208 0.000 1.210 275 G HN 0.652 nan 8.290 nan 0.000 0.524 276 D N -0.124 120.361 120.400 0.142 0.000 2.538 276 D HA 0.311 4.951 4.640 0.000 0.000 0.231 276 D C 1.131 177.440 176.300 0.015 0.000 1.229 276 D CA 0.339 54.381 54.000 0.070 0.000 0.828 276 D CB 0.645 41.480 40.800 0.058 0.000 1.035 276 D HN 0.355 nan 8.370 nan 0.000 0.495 277 E N 1.368 121.592 120.200 0.041 0.000 2.085 277 E HA -0.092 4.258 4.350 0.000 0.000 0.194 277 E C -0.624 175.898 176.600 -0.129 0.000 0.994 277 E CA 1.606 58.004 56.400 -0.003 0.000 0.801 277 E CB -0.767 28.998 29.700 0.108 0.000 0.743 277 E HN 0.401 nan 8.360 nan 0.000 0.453 278 P HA 0.049 nan 4.420 nan 0.000 0.239 278 P C -0.151 177.111 177.300 -0.064 0.000 1.188 278 P CA 0.461 63.411 63.100 -0.250 0.000 0.794 278 P CB 0.296 31.692 31.700 -0.506 0.000 0.937 279 T N 1.004 115.547 114.554 -0.018 0.000 2.856 279 T HA 0.110 4.460 4.350 0.000 0.000 0.329 279 T C 0.446 174.964 174.700 -0.304 0.000 1.094 279 T CA 0.437 62.535 62.100 -0.004 0.000 1.112 279 T CB 0.538 69.430 68.868 0.040 0.000 1.009 279 T HN -0.221 nan 8.240 nan 0.000 0.550 280 V N 2.337 121.870 119.914 -0.634 0.000 2.581 280 V HA 0.214 4.334 4.120 0.000 0.000 0.303 280 V C 0.017 175.931 176.094 -0.300 0.000 1.041 280 V CA -1.012 60.961 62.300 -0.545 0.000 0.907 280 V CB 1.924 33.237 31.823 -0.850 0.000 0.994 280 V HN 0.821 nan 8.190 nan 0.000 0.442 281 D N 3.307 123.594 120.400 -0.188 0.000 2.451 281 D HA 0.333 4.973 4.640 0.000 0.000 0.254 281 D C 1.116 177.360 176.300 -0.094 0.000 1.204 281 D CA 1.767 55.703 54.000 -0.107 0.000 0.896 281 D CB 1.002 41.761 40.800 -0.069 0.000 1.136 281 D HN 0.998 nan 8.370 nan 0.000 0.499 282 G N 1.660 110.422 108.800 -0.063 0.000 2.279 282 G HA2 -0.032 3.928 3.960 0.000 0.000 0.223 282 G HA3 -0.032 3.928 3.960 0.000 0.000 0.223 282 G C 0.597 175.481 174.900 -0.028 0.000 1.015 282 G CA 0.140 45.217 45.100 -0.038 0.000 0.621 282 G HN 1.338 nan 8.290 nan 0.000 0.506 283 G N -0.922 107.840 108.800 -0.065 0.000 2.770 283 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 283 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 283 G C -0.283 174.617 174.900 -0.000 0.000 1.180 283 G CA -0.137 44.958 45.100 -0.008 0.000 0.767 283 G HN 1.230 nan 8.290 nan 0.000 0.646 284 F N 0.786 120.789 119.950 0.088 0.000 2.612 284 F HA 0.255 4.782 4.527 0.000 0.000 0.389 284 F C 1.769 177.638 175.800 0.116 0.000 1.055 284 F CA 0.284 58.334 58.000 0.085 0.000 1.232 284 F CB 0.603 39.653 39.000 0.084 0.000 1.044 284 F HN 0.416 nan 8.300 nan 0.000 0.560 285 V N 4.940 124.987 119.914 0.221 0.000 2.788 285 V HA -0.120 4.000 4.120 0.000 0.000 0.307 285 V C 0.915 177.124 176.094 0.191 0.000 1.069 285 V CA -0.548 61.846 62.300 0.157 0.000 1.173 285 V CB 0.077 31.961 31.823 0.101 0.000 0.925 285 V HN 0.911 nan 8.190 nan 0.000 0.492 286 N N 1.657 120.440 118.700 0.139 0.000 2.710 286 N HA -0.257 4.483 4.740 0.000 0.000 0.249 286 N C -0.300 175.326 175.510 0.193 0.000 1.059 286 N CA 1.779 54.904 53.050 0.125 0.000 0.720 286 N CB -0.701 37.847 38.487 0.102 0.000 0.983 286 N HN 0.987 nan 8.380 nan 0.000 0.544 287 Y N -1.632 118.714 120.300 0.078 0.000 3.065 287 Y HA 0.498 5.048 4.550 0.000 0.000 0.135 287 Y C 1.174 177.118 175.900 0.074 0.000 0.909 287 Y CA 1.272 59.414 58.100 0.070 0.000 1.898 287 Y CB 0.354 38.863 38.460 0.082 0.000 1.298 287 Y HN 0.117 nan 8.280 nan 0.000 0.255 288 G N 0.627 109.556 108.800 0.217 0.000 2.368 288 G HA2 0.225 4.185 3.960 0.000 0.000 0.269 288 G HA3 0.225 4.185 3.960 0.000 0.000 0.269 288 G C -1.763 173.343 174.900 0.343 0.000 1.291 288 G CA -0.795 44.366 45.100 0.101 0.000 0.903 288 G HN 0.194 nan 8.290 nan 0.000 0.483 289 E N -0.869 119.465 120.200 0.224 0.000 2.214 289 E HA 0.591 4.941 4.350 0.000 0.000 0.274 289 E C -0.672 176.101 176.600 0.288 0.000 0.977 289 E CA -0.771 55.781 56.400 0.253 0.000 0.827 289 E CB 2.749 32.525 29.700 0.125 0.000 1.130 289 E HN 0.311 nan 8.360 nan 0.000 0.394 290 V N 1.852 121.950 119.914 0.307 0.000 2.532 290 V HA 0.370 4.490 4.120 0.000 0.000 0.295 290 V C -0.651 175.537 176.094 0.157 0.000 1.041 290 V CA -0.344 62.097 62.300 0.235 0.000 0.926 290 V CB 1.692 33.638 31.823 0.205 0.000 0.992 290 V HN 0.753 nan 8.190 nan 0.000 0.457 291 D N 1.958 122.451 120.400 0.155 0.000 2.229 291 D HA 0.517 5.157 4.640 0.000 0.000 0.209 291 D C -0.260 176.130 176.300 0.150 0.000 1.295 291 D CA 0.962 55.046 54.000 0.140 0.000 0.913 291 D CB 0.545 41.407 40.800 0.103 0.000 1.581 291 D HN 0.991 nan 8.370 nan 0.000 0.502 292 G N 2.546 111.464 108.800 0.197 0.000 2.332 292 G HA2 0.155 4.115 3.960 0.000 0.000 0.265 292 G HA3 0.155 4.115 3.960 0.000 0.000 0.265 292 G C -2.861 172.142 174.900 0.173 0.000 1.329 292 G CA -0.829 44.364 45.100 0.155 0.000 0.949 292 G HN 0.216 nan 8.290 nan 0.000 0.476 293 P HA 0.382 nan 4.420 nan 0.000 0.258 293 P C -1.007 176.355 177.300 0.103 0.000 1.214 293 P CA 0.565 63.681 63.100 0.027 0.000 0.872 293 P CB -0.514 31.215 31.700 0.048 0.000 0.890 294 Y N 0.717 121.029 120.300 0.020 0.000 2.634 294 Y HA 0.862 5.412 4.550 0.000 0.000 0.340 294 Y C -0.739 175.145 175.900 -0.026 0.000 1.058 294 Y CA -1.308 56.799 58.100 0.012 0.000 1.081 294 Y CB 0.868 39.335 38.460 0.012 0.000 1.295 294 Y HN 0.019 nan 8.280 nan 0.000 0.487 295 T N 2.908 117.622 114.554 0.266 0.000 2.912 295 T HA 0.530 4.880 4.350 0.000 0.000 0.299 295 T C -1.130 173.691 174.700 0.201 0.000 1.052 295 T CA -0.671 61.494 62.100 0.110 0.000 0.996 295 T CB 1.295 70.096 68.868 -0.111 0.000 1.070 295 T HN 0.651 nan 8.240 nan 0.000 0.465 296 L N 2.906 124.221 121.223 0.152 0.000 2.276 296 L HA 0.553 4.893 4.340 0.000 0.000 0.286 296 L C -0.551 176.363 176.870 0.073 0.000 1.024 296 L CA -0.944 53.961 54.840 0.109 0.000 0.826 296 L CB 1.260 43.384 42.059 0.109 0.000 1.211 296 L HN 0.338 nan 8.230 nan 0.000 0.422 297 V N 3.774 123.737 119.914 0.081 0.000 2.407 297 V HA 0.167 4.287 4.120 0.000 0.000 0.278 297 V C 0.510 176.640 176.094 0.061 0.000 1.037 297 V CA -0.815 61.537 62.300 0.088 0.000 0.900 297 V CB 1.638 33.536 31.823 0.124 0.000 0.983 297 V HN 0.625 nan 8.190 nan 0.000 0.459 298 K N 4.203 124.643 120.400 0.066 0.000 2.419 298 K HA 0.394 4.714 4.320 0.000 0.000 0.282 298 K C 0.763 177.393 176.600 0.051 0.000 1.056 298 K CA 1.163 57.487 56.287 0.062 0.000 1.035 298 K CB -0.347 32.203 32.500 0.083 0.000 0.921 298 K HN 1.121 nan 8.250 nan 0.000 0.472 299 G N 2.670 111.493 108.800 0.038 0.000 2.584 299 G HA2 -0.266 3.694 3.960 0.000 0.000 0.229 299 G HA3 -0.266 3.694 3.960 0.000 0.000 0.229 299 G C -0.620 174.286 174.900 0.009 0.000 1.320 299 G CA -0.235 44.880 45.100 0.024 0.000 0.891 299 G HN 0.834 nan 8.290 nan 0.000 0.573 300 S N -1.200 114.497 115.700 -0.004 0.000 2.601 300 S HA 0.708 5.178 4.470 0.000 0.000 0.271 300 S C -0.106 174.471 174.600 -0.039 0.000 1.305 300 S CA -0.047 58.140 58.200 -0.021 0.000 1.022 300 S CB 2.036 65.221 63.200 -0.026 0.000 0.940 300 S HN 1.668 nan 8.310 nan 0.000 0.525 301 V N 2.828 122.707 119.914 -0.058 0.000 2.638 301 V HA 0.495 4.615 4.120 0.000 0.000 0.306 301 V C -2.151 173.883 176.094 -0.099 0.000 1.052 301 V CA -2.014 60.232 62.300 -0.090 0.000 0.885 301 V CB 1.549 33.306 31.823 -0.109 0.000 0.999 301 V HN 0.879 nan 8.190 nan 0.000 0.424 302 P HA 0.237 nan 4.420 nan 0.000 0.270 302 P C 0.309 177.540 177.300 -0.115 0.000 1.221 302 P CA 1.115 64.146 63.100 -0.114 0.000 0.788 302 P CB 0.475 32.095 31.700 -0.133 0.000 0.904 303 G N 0.557 109.297 108.800 -0.100 0.000 2.758 303 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 303 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 303 G C -3.088 171.783 174.900 -0.049 0.000 1.389 303 G CA -0.556 44.493 45.100 -0.086 0.000 0.845 303 G HN 0.666 nan 8.290 nan 0.000 0.572 304 P HA 0.381 nan 4.420 nan 0.000 0.283 304 P C -0.682 176.635 177.300 0.028 0.000 1.278 304 P CA -0.688 62.419 63.100 0.010 0.000 0.834 304 P CB 1.023 32.743 31.700 0.033 0.000 1.150 305 D N 1.450 121.879 120.400 0.047 0.000 2.493 305 D HA -0.027 4.613 4.640 0.000 0.000 0.240 305 D C 0.752 177.166 176.300 0.190 0.000 1.142 305 D CA 0.853 54.906 54.000 0.087 0.000 0.872 305 D CB 0.263 41.146 40.800 0.138 0.000 1.173 305 D HN 0.462 nan 8.370 nan 0.000 0.467 306 K N -0.170 120.391 120.400 0.267 0.000 3.534 306 K HA -0.172 4.148 4.320 0.000 0.000 0.264 306 K C 0.563 177.339 176.600 0.294 0.000 1.227 306 K CA 0.458 56.930 56.287 0.308 0.000 0.971 306 K CB -0.682 31.932 32.500 0.191 0.000 1.352 306 K HN 0.359 nan 8.250 nan 0.000 0.524 307 R N 1.903 122.509 120.500 0.178 0.000 2.308 307 R HA 0.271 4.611 4.340 0.000 0.000 0.305 307 R C -0.376 175.932 176.300 0.014 0.000 1.053 307 R CA -0.519 55.645 56.100 0.107 0.000 0.957 307 R CB 0.575 30.877 30.300 0.004 0.000 1.022 307 R HN 0.103 nan 8.270 nan 0.000 0.461 308 L N 6.301 127.482 121.223 -0.070 0.000 2.513 308 L HA 0.063 4.403 4.340 0.000 0.000 0.272 308 L C -0.396 176.285 176.870 -0.315 0.000 1.187 308 L CA 0.386 54.963 54.840 -0.437 0.000 0.895 308 L CB 0.761 42.591 42.059 -0.380 0.000 1.147 308 L HN 0.446 nan 8.230 nan 0.000 0.483 309 V N 3.399 123.103 119.914 -0.350 0.000 3.234 309 V HA 0.777 4.897 4.120 0.000 0.000 0.317 309 V C -0.192 175.716 176.094 -0.310 0.000 1.147 309 V CA -1.096 61.003 62.300 -0.336 0.000 1.037 309 V CB 1.907 33.496 31.823 -0.390 0.000 1.148 309 V HN 0.766 nan 8.190 nan 0.000 0.455 310 R N 0.209 120.494 120.500 -0.358 0.000 2.548 310 R HA 0.552 4.892 4.340 0.000 0.000 0.280 310 R C -2.018 174.269 176.300 -0.023 0.000 1.061 310 R CA -0.218 55.843 56.100 -0.065 0.000 0.915 310 R CB 2.066 32.415 30.300 0.082 0.000 1.210 310 R HN 0.716 nan 8.270 nan 0.000 0.442 311 F N 1.756 121.869 119.950 0.272 0.000 2.440 311 F HA 0.608 5.135 4.527 0.000 0.000 0.328 311 F C 0.818 176.786 175.800 0.281 0.000 1.070 311 F CA -0.626 57.484 58.000 0.182 0.000 1.011 311 F CB 1.181 40.099 39.000 -0.137 0.000 1.226 311 F HN 0.157 nan 8.300 nan 0.000 0.491 312 R N 1.894 122.620 120.500 0.378 0.000 2.594 312 R HA 0.379 4.719 4.340 0.000 0.000 0.265 312 R C -3.480 173.022 176.300 0.337 0.000 1.070 312 R CA -1.939 54.276 56.100 0.192 0.000 0.909 312 R CB 2.344 32.289 30.300 -0.591 0.000 1.243 312 R HN 0.253 nan 8.270 nan 0.000 0.455 313 P HA 0.025 nan 4.420 nan 0.000 0.262 313 P C -0.624 176.783 177.300 0.179 0.000 1.199 313 P CA 0.297 63.584 63.100 0.312 0.000 0.763 313 P CB 0.698 32.492 31.700 0.157 0.000 0.790 314 A N 3.998 126.934 122.820 0.193 0.000 2.592 314 A HA -0.030 4.290 4.320 0.000 0.000 0.250 314 A C 1.523 179.156 177.584 0.083 0.000 1.017 314 A CA 0.448 52.563 52.037 0.129 0.000 0.794 314 A CB -0.561 18.532 19.000 0.154 0.000 0.917 314 A HN 0.575 nan 8.150 nan 0.000 0.515 315 V N 1.267 121.209 119.914 0.046 0.000 2.951 315 V HA 0.114 4.234 4.120 0.000 0.000 0.255 315 V C 0.917 177.026 176.094 0.024 0.000 1.088 315 V CA 1.376 63.694 62.300 0.030 0.000 1.109 315 V CB -0.924 30.903 31.823 0.008 0.000 0.724 315 V HN 0.943 nan 8.190 nan 0.000 0.471 316 R N 0.158 120.669 120.500 0.018 0.000 2.718 316 R HA 0.584 4.924 4.340 0.000 0.000 0.266 316 R C -3.330 172.961 176.300 -0.014 0.000 1.776 316 R CA -1.409 54.693 56.100 0.003 0.000 1.567 316 R CB 0.444 30.741 30.300 -0.006 0.000 1.336 316 R HN 0.253 nan 8.270 nan 0.000 0.619 317 P HA 0.318 nan 4.420 nan 0.000 0.279 317 P C -0.371 176.895 177.300 -0.056 0.000 1.252 317 P CA -0.697 62.376 63.100 -0.044 0.000 0.811 317 P CB 0.996 32.727 31.700 0.051 0.000 1.035 318 N N -0.427 118.202 118.700 -0.119 0.000 2.482 318 N HA 0.063 4.803 4.740 0.000 0.000 0.179 318 N C -0.005 175.487 175.510 -0.031 0.000 1.039 318 N CA 0.818 53.824 53.050 -0.073 0.000 0.884 318 N CB 0.162 38.592 38.487 -0.095 0.000 1.113 318 N HN 0.454 nan 8.380 nan 0.000 0.440 319 D N 0.471 120.852 120.400 -0.032 0.000 2.487 319 D HA 0.190 4.830 4.640 0.000 0.000 0.262 319 D C -0.135 176.276 176.300 0.184 0.000 1.130 319 D CA -0.263 53.792 54.000 0.090 0.000 1.038 319 D CB 1.171 42.063 40.800 0.154 0.000 1.142 319 D HN -0.146 nan 8.370 nan 0.000 0.575 320 Q N 0.316 120.215 119.800 0.165 0.000 2.230 320 Q HA 0.376 4.716 4.340 0.000 0.000 0.253 320 Q C -2.546 173.532 176.000 0.131 0.000 0.919 320 Q CA -1.535 54.347 55.803 0.132 0.000 0.908 320 Q CB 1.169 29.951 28.738 0.074 0.000 1.245 320 Q HN -0.009 nan 8.270 nan 0.000 0.437 321 P HA 0.133 nan 4.420 nan 0.000 0.267 321 P C -1.200 176.076 177.300 -0.041 0.000 1.200 321 P CA 0.141 63.218 63.100 -0.039 0.000 0.772 321 P CB 0.535 32.218 31.700 -0.029 0.000 0.855 322 R N 2.068 122.513 120.500 -0.091 0.000 2.644 322 R HA 0.286 4.626 4.340 0.000 0.000 0.271 322 R C -0.388 175.870 176.300 -0.070 0.000 1.687 322 R CA -0.384 55.683 56.100 -0.054 0.000 1.655 322 R CB 0.027 30.306 30.300 -0.034 0.000 1.285 322 R HN 0.413 nan 8.270 nan 0.000 0.643 323 L N 1.674 122.861 121.223 -0.060 0.000 2.581 323 L HA -0.081 4.259 4.340 0.000 0.000 0.299 323 L C -0.023 176.822 176.870 -0.043 0.000 1.261 323 L CA 0.463 55.270 54.840 -0.055 0.000 0.866 323 L CB -0.006 42.029 42.059 -0.040 0.000 1.113 323 L HN 0.633 nan 8.230 nan 0.000 0.514 324 D N 0.420 120.794 120.400 -0.042 0.000 2.980 324 D HA -0.139 4.501 4.640 0.000 0.000 0.218 324 D C -2.379 173.908 176.300 -0.021 0.000 1.225 324 D CA 0.051 54.032 54.000 -0.031 0.000 0.804 324 D CB -1.077 39.708 40.800 -0.026 0.000 0.906 324 D HN 0.341 nan 8.370 nan 0.000 0.396 325 P HA 0.048 nan 4.420 nan 0.000 0.271 325 P C 0.055 177.356 177.300 0.003 0.000 1.216 325 P CA -0.235 62.860 63.100 -0.009 0.000 0.776 325 P CB 0.682 32.377 31.700 -0.009 0.000 0.881 326 E N 1.877 122.082 120.200 0.010 0.000 2.366 326 E HA 0.112 4.462 4.350 0.000 0.000 0.266 326 E C -0.877 175.739 176.600 0.027 0.000 1.015 326 E CA -0.208 56.202 56.400 0.017 0.000 0.906 326 E CB 0.390 30.101 29.700 0.019 0.000 0.979 326 E HN 0.110 nan 8.360 nan 0.000 0.443 327 V N 7.498 127.431 119.914 0.031 0.000 2.239 327 V HA 0.164 4.284 4.120 0.000 0.000 0.267 327 V C 1.230 177.360 176.094 0.060 0.000 1.056 327 V CA -0.356 61.968 62.300 0.040 0.000 0.830 327 V CB 0.606 32.448 31.823 0.032 0.000 1.090 327 V HN 0.742 nan 8.190 nan 0.000 0.459 328 R N 2.036 122.581 120.500 0.075 0.000 2.083 328 R HA -0.080 4.260 4.340 0.000 0.000 0.237 328 R C 0.216 176.624 176.300 0.179 0.000 1.137 328 R CA 1.535 57.695 56.100 0.099 0.000 0.951 328 R CB 0.133 30.484 30.300 0.084 0.000 0.851 328 R HN 0.566 nan 8.270 nan 0.000 0.434 329 Y N -0.676 119.627 120.300 0.005 0.000 2.492 329 Y HA 0.397 4.947 4.550 0.000 0.000 0.346 329 Y C -1.421 174.459 175.900 -0.033 0.000 0.997 329 Y CA -1.544 56.550 58.100 -0.010 0.000 1.025 329 Y CB 1.847 40.303 38.460 -0.006 0.000 1.263 329 Y HN -0.352 nan 8.280 nan 0.000 0.454 330 V N 4.750 124.238 119.914 -0.711 0.000 2.482 330 V HA 0.330 4.450 4.120 0.000 0.000 0.295 330 V C -0.351 175.034 176.094 -1.183 0.000 1.026 330 V CA -0.837 61.035 62.300 -0.713 0.000 0.856 330 V CB 1.596 33.233 31.823 -0.311 0.000 1.001 330 V HN 0.828 nan 8.190 nan 0.000 0.424 331 S N 3.888 118.874 115.700 -1.191 0.000 2.548 331 S HA 0.297 4.767 4.470 0.000 0.000 0.277 331 S C 0.781 175.121 174.600 -0.435 0.000 1.315 331 S CA -0.361 57.312 58.200 -0.877 0.000 1.050 331 S CB 0.362 63.010 63.200 -0.920 0.000 0.918 331 S HN 0.765 nan 8.310 nan 0.000 0.497 332 N N 2.361 120.924 118.700 -0.229 0.000 2.177 332 N HA 0.063 4.804 4.740 0.000 0.000 0.218 332 N C -0.139 175.297 175.510 -0.124 0.000 1.182 332 N CA -0.170 52.775 53.050 -0.174 0.000 0.882 332 N CB 0.330 38.748 38.487 -0.114 0.000 1.052 332 N HN 0.791 nan 8.380 nan 0.000 0.519 333 E N 1.758 121.918 120.200 -0.066 0.000 2.502 333 E HA -0.040 4.310 4.350 0.000 0.000 0.261 333 E C 0.124 176.685 176.600 -0.065 0.000 0.974 333 E CA 0.106 56.493 56.400 -0.022 0.000 0.936 333 E CB 0.648 30.378 29.700 0.050 0.000 0.926 333 E HN 0.026 nan 8.360 nan 0.000 0.459 334 S N 3.320 118.985 115.700 -0.058 0.000 2.550 334 S HA -0.079 4.391 4.470 0.000 0.000 0.285 334 S C 0.701 175.263 174.600 -0.062 0.000 1.326 334 S CA -0.126 58.028 58.200 -0.076 0.000 1.037 334 S CB 0.339 63.512 63.200 -0.045 0.000 0.838 334 S HN 0.634 nan 8.310 nan 0.000 0.519 335 N N 2.298 120.953 118.700 -0.075 0.000 2.314 335 N HA 0.103 4.843 4.740 0.000 0.000 0.200 335 N C -0.648 174.856 175.510 -0.009 0.000 1.135 335 N CA 0.228 53.257 53.050 -0.036 0.000 0.835 335 N CB 0.324 38.790 38.487 -0.034 0.000 0.989 335 N HN 0.619 nan 8.380 nan 0.000 0.478 336 Q N 0.138 119.931 119.800 -0.012 0.000 2.571 336 Q HA 0.598 4.938 4.340 0.000 0.000 0.243 336 Q C 0.007 176.007 176.000 -0.000 0.000 1.055 336 Q CA -0.591 55.210 55.803 -0.002 0.000 0.815 336 Q CB 1.614 30.350 28.738 -0.003 0.000 1.151 336 Q HN 0.135 nan 8.270 nan 0.000 0.519 337 G N 0.000 108.802 108.800 0.003 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.102 45.100 0.004 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925