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 3cpw_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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 Q N 0.823 120.621 119.800 -0.003 0.000 2.474 2 Q HA -0.111 4.229 4.340 0.000 0.000 0.282 2 Q C -2.155 173.843 176.000 -0.002 0.000 1.323 2 Q CA 0.682 56.483 55.803 -0.004 0.000 0.820 2 Q CB -1.193 27.541 28.738 -0.007 0.000 0.914 2 Q HN 0.331 nan 8.270 nan 0.000 0.304 3 P HA 0.169 nan 4.420 nan 0.000 0.272 3 P C -0.027 177.274 177.300 0.000 0.000 1.230 3 P CA -0.217 62.884 63.100 0.001 0.000 0.788 3 P CB 0.732 32.434 31.700 0.003 0.000 0.949 4 S N 1.312 117.012 115.700 0.001 0.000 2.596 4 S HA 0.401 4.871 4.470 0.000 0.000 0.260 4 S C 0.114 174.716 174.600 0.004 0.000 1.336 4 S CA -0.121 58.080 58.200 0.002 0.000 0.993 4 S CB 0.107 63.309 63.200 0.002 0.000 0.923 4 S HN 0.464 nan 8.310 nan 0.000 0.567 5 R N 1.103 121.606 120.500 0.004 0.000 2.979 5 R HA 0.244 4.584 4.340 0.000 0.000 0.245 5 R C -3.238 173.067 176.300 0.009 0.000 1.104 5 R CA -1.018 55.087 56.100 0.008 0.000 1.056 5 R CB 0.337 30.641 30.300 0.007 0.000 1.265 5 R HN 0.461 nan 8.270 nan 0.000 0.470 6 P HA 0.184 nan 4.420 nan 0.000 0.270 6 P C -0.863 176.449 177.300 0.021 0.000 1.223 6 P CA -0.478 62.633 63.100 0.019 0.000 0.785 6 P CB 0.480 32.196 31.700 0.027 0.000 0.923 7 R N 0.822 121.334 120.500 0.021 0.000 2.801 7 R HA 0.304 4.644 4.340 0.000 0.000 0.273 7 R C -0.261 176.067 176.300 0.046 0.000 1.080 7 R CA -0.179 55.931 56.100 0.016 0.000 1.197 7 R CB -0.098 30.203 30.300 0.000 0.000 1.109 7 R HN 0.107 nan 8.270 nan 0.000 0.535 8 K N 1.384 121.813 120.400 0.048 0.000 2.273 8 K HA 0.369 4.689 4.320 0.000 0.000 0.287 8 K C 0.263 177.008 176.600 0.242 0.000 1.089 8 K CA 0.613 56.970 56.287 0.116 0.000 0.909 8 K CB 0.408 32.974 32.500 0.110 0.000 1.123 8 K HN 0.933 nan 8.250 nan 0.000 0.473 9 G N 1.392 110.337 108.800 0.240 0.000 2.730 9 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 9 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 9 G C -0.501 174.584 174.900 0.309 0.000 1.343 9 G CA -0.430 44.865 45.100 0.326 0.000 0.826 9 G HN 0.537 nan 8.290 nan 0.000 0.582 10 S N -0.957 114.916 115.700 0.290 0.000 2.586 10 S HA 0.565 5.035 4.470 0.000 0.000 0.274 10 S C 1.063 175.895 174.600 0.387 0.000 1.281 10 S CA -0.513 57.874 58.200 0.313 0.000 1.035 10 S CB 1.155 64.606 63.200 0.418 0.000 0.962 10 S HN 1.062 nan 8.310 nan 0.000 0.512 11 L N 4.481 125.857 121.223 0.255 0.000 2.607 11 L HA 0.395 4.735 4.340 0.000 0.000 0.228 11 L C 1.980 178.926 176.870 0.128 0.000 1.123 11 L CA 0.748 55.709 54.840 0.201 0.000 0.890 11 L CB -0.353 41.765 42.059 0.098 0.000 1.103 11 L HN 0.915 nan 8.230 nan 0.000 0.468 12 G N -2.195 106.659 108.800 0.090 0.000 3.042 12 G HA2 -0.043 3.917 3.960 0.000 0.000 0.212 12 G HA3 -0.043 3.917 3.960 0.000 0.000 0.212 12 G C 0.464 175.147 174.900 -0.361 0.000 1.166 12 G CA 0.007 45.009 45.100 -0.163 0.000 0.767 12 G HN 0.270 nan 8.290 nan 0.000 0.546 13 F N 1.009 120.947 119.950 -0.020 0.000 2.881 13 F HA 0.474 5.001 4.527 0.000 0.000 0.343 13 F C 1.099 176.840 175.800 -0.099 0.000 1.233 13 F CA -1.048 56.903 58.000 -0.082 0.000 1.262 13 F CB 0.996 39.909 39.000 -0.144 0.000 0.980 13 F HN 0.077 nan 8.300 nan 0.000 0.506 14 G N 0.371 109.228 108.800 0.095 0.000 2.644 14 G HA2 0.660 4.620 3.960 0.000 0.000 0.307 14 G HA3 0.660 4.620 3.960 0.000 0.000 0.307 14 G C -2.383 172.548 174.900 0.052 0.000 1.250 14 G CA -1.334 43.816 45.100 0.083 0.000 0.996 14 G HN -0.053 nan 8.290 nan 0.000 0.489 15 P HA 0.342 nan 4.420 nan 0.000 0.274 15 P C -0.590 176.748 177.300 0.062 0.000 1.231 15 P CA -0.554 62.599 63.100 0.090 0.000 0.790 15 P CB 1.297 33.050 31.700 0.088 0.000 0.951 16 R N 1.337 121.872 120.500 0.058 0.000 4.154 16 R HA 0.095 4.435 4.340 0.000 0.000 0.186 16 R C 0.784 177.197 176.300 0.188 0.000 1.750 16 R CA 0.072 56.140 56.100 -0.053 0.000 1.431 16 R CB -0.617 29.602 30.300 -0.136 0.000 1.383 16 R HN 0.482 nan 8.270 nan 0.000 0.788 17 K N -0.602 119.930 120.400 0.219 0.000 2.288 17 K HA 0.468 4.788 4.320 0.000 0.000 0.234 17 K C -0.433 176.315 176.600 0.247 0.000 1.037 17 K CA -0.997 55.416 56.287 0.209 0.000 0.914 17 K CB 1.298 33.877 32.500 0.132 0.000 1.197 17 K HN -0.018 nan 8.250 nan 0.000 0.471 18 R N 0.725 121.318 120.500 0.154 0.000 2.491 18 R HA 0.059 4.399 4.340 0.000 0.000 0.283 18 R C 0.021 176.410 176.300 0.147 0.000 1.072 18 R CA -0.213 55.993 56.100 0.176 0.000 1.048 18 R CB 1.023 31.431 30.300 0.180 0.000 0.983 18 R HN 0.612 nan 8.270 nan 0.000 0.450 19 S N 1.001 116.734 115.700 0.054 0.000 2.549 19 S HA -0.022 4.448 4.470 0.000 0.000 0.283 19 S C 1.108 175.714 174.600 0.009 0.000 1.320 19 S CA -0.356 57.800 58.200 -0.074 0.000 1.058 19 S CB 0.933 63.919 63.200 -0.356 0.000 0.882 19 S HN 0.602 nan 8.310 nan 0.000 0.498 20 T N 3.735 118.291 114.554 0.004 0.000 2.777 20 T HA 0.026 4.376 4.350 0.000 0.000 0.266 20 T C 0.490 175.202 174.700 0.019 0.000 1.040 20 T CA 0.995 63.111 62.100 0.028 0.000 1.141 20 T CB -0.030 68.850 68.868 0.020 0.000 0.868 20 T HN 0.522 nan 8.240 nan 0.000 0.444 21 S N 0.529 116.213 115.700 -0.027 0.000 2.473 21 S HA 0.284 4.754 4.470 0.000 0.000 0.307 21 S C 0.738 175.285 174.600 -0.088 0.000 1.094 21 S CA -0.673 57.510 58.200 -0.029 0.000 1.070 21 S CB 2.326 65.508 63.200 -0.030 0.000 1.019 21 S HN 0.405 nan 8.310 nan 0.000 0.480 22 E N 2.226 122.401 120.200 -0.042 0.000 2.347 22 E HA -0.043 4.307 4.350 0.000 0.000 0.196 22 E C -0.124 176.415 176.600 -0.102 0.000 1.008 22 E CA 0.643 56.994 56.400 -0.082 0.000 0.852 22 E CB 0.290 30.028 29.700 0.063 0.000 0.783 22 E HN 0.482 nan 8.360 nan 0.000 0.505 23 T N 3.191 117.701 114.554 -0.073 0.000 2.749 23 T HA 0.243 4.593 4.350 0.000 0.000 0.295 23 T C -2.494 172.122 174.700 -0.140 0.000 0.936 23 T CA -1.510 60.535 62.100 -0.091 0.000 1.060 23 T CB 1.473 70.318 68.868 -0.038 0.000 0.904 23 T HN 0.040 nan 8.240 nan 0.000 0.500 24 P HA 0.203 nan 4.420 nan 0.000 0.269 24 P C -0.457 176.667 177.300 -0.293 0.000 1.215 24 P CA -0.393 62.528 63.100 -0.298 0.000 0.780 24 P CB 0.519 31.965 31.700 -0.424 0.000 0.898 25 R N 2.754 123.073 120.500 -0.301 0.000 2.472 25 R HA 0.324 4.664 4.340 0.000 0.000 0.294 25 R C -0.513 175.634 176.300 -0.256 0.000 1.243 25 R CA -0.616 55.367 56.100 -0.195 0.000 1.023 25 R CB -0.070 30.189 30.300 -0.069 0.000 1.157 25 R HN 0.441 nan 8.270 nan 0.000 0.530 26 F N 1.966 121.779 119.950 -0.227 0.000 2.629 26 F HA -0.104 4.423 4.527 0.000 0.000 0.369 26 F C 1.855 177.403 175.800 -0.419 0.000 1.125 26 F CA 0.622 58.361 58.000 -0.435 0.000 1.330 26 F CB 0.520 38.979 39.000 -0.902 0.000 1.071 26 F HN 0.532 nan 8.300 nan 0.000 0.595 27 N N -0.377 118.233 118.700 -0.150 0.000 2.238 27 N HA 0.256 4.996 4.740 0.000 0.000 0.222 27 N C -0.890 174.505 175.510 -0.191 0.000 1.133 27 N CA -0.204 52.763 53.050 -0.139 0.000 0.854 27 N CB 0.558 38.996 38.487 -0.082 0.000 1.041 27 N HN 0.355 nan 8.380 nan 0.000 0.510 28 S N -0.731 114.738 115.700 -0.386 0.000 2.552 28 S HA 0.391 4.861 4.470 0.000 0.000 0.272 28 S C -1.987 172.223 174.600 -0.649 0.000 1.150 28 S CA -0.826 57.165 58.200 -0.348 0.000 0.849 28 S CB 0.711 63.816 63.200 -0.158 0.000 1.113 28 S HN 0.354 nan 8.310 nan 0.000 0.458 29 W N 1.035 122.306 121.300 -0.048 0.000 2.962 29 W HA 0.583 5.243 4.660 0.000 0.000 0.341 29 W C -2.598 173.876 176.519 -0.075 0.000 1.155 29 W CA -1.820 55.469 57.345 -0.093 0.000 1.165 29 W CB 0.150 29.560 29.460 -0.082 0.000 1.435 29 W HN 0.415 nan 8.180 nan 0.000 0.546 30 P HA 0.081 nan 4.420 nan 0.000 0.272 30 P C -0.166 177.177 177.300 0.073 0.000 1.254 30 P CA -0.234 62.918 63.100 0.087 0.000 0.795 30 P CB 0.447 32.184 31.700 0.062 0.000 1.022 31 S N -0.625 115.097 115.700 0.036 0.000 2.617 31 S HA 0.218 4.688 4.470 0.000 0.000 0.269 31 S C -0.256 174.345 174.600 0.003 0.000 1.292 31 S CA -0.762 57.450 58.200 0.021 0.000 1.010 31 S CB 0.318 63.525 63.200 0.012 0.000 0.944 31 S HN 0.268 nan 8.310 nan 0.000 0.536 32 D N 1.888 122.284 120.400 -0.007 0.000 2.374 32 D HA 0.268 4.908 4.640 0.000 0.000 0.240 32 D C 0.028 176.314 176.300 -0.023 0.000 1.229 32 D CA 0.081 54.067 54.000 -0.023 0.000 0.895 32 D CB 0.807 41.591 40.800 -0.027 0.000 1.046 32 D HN 0.552 nan 8.370 nan 0.000 0.498 33 D N 1.278 121.661 120.400 -0.029 0.000 3.040 33 D HA 0.096 4.736 4.640 0.000 0.000 0.221 33 D C 1.436 177.712 176.300 -0.039 0.000 1.515 33 D CA -0.019 53.965 54.000 -0.028 0.000 1.379 33 D CB 0.387 41.174 40.800 -0.022 0.000 0.992 33 D HN 0.360 nan 8.370 nan 0.000 0.234 34 G N 0.689 109.461 108.800 -0.046 0.000 2.311 34 G HA2 -0.023 3.937 3.960 0.000 0.000 0.274 34 G HA3 -0.023 3.937 3.960 0.000 0.000 0.274 34 G C 0.224 175.079 174.900 -0.075 0.000 1.511 34 G CA -0.011 45.054 45.100 -0.058 0.000 1.041 34 G HN 0.258 nan 8.290 nan 0.000 0.527 35 Q N 0.412 120.154 119.800 -0.097 0.000 2.368 35 Q HA 0.258 4.598 4.340 0.000 0.000 0.237 35 Q C -2.246 173.655 176.000 -0.165 0.000 0.987 35 Q CA -1.440 54.282 55.803 -0.136 0.000 0.896 35 Q CB 0.587 29.229 28.738 -0.161 0.000 1.241 35 Q HN 0.193 nan 8.270 nan 0.000 0.485 36 P HA 0.086 nan 4.420 nan 0.000 0.266 36 P C -0.726 176.462 177.300 -0.188 0.000 1.193 36 P CA 0.304 63.296 63.100 -0.180 0.000 0.770 36 P CB 0.491 32.069 31.700 -0.204 0.000 0.836 37 G N 0.449 109.275 108.800 0.044 0.000 2.473 37 G HA2 0.322 4.282 3.960 0.000 0.000 0.298 37 G HA3 0.322 4.282 3.960 0.000 0.000 0.298 37 G C -1.307 173.600 174.900 0.013 0.000 1.575 37 G CA -0.623 44.540 45.100 0.105 0.000 0.846 37 G HN 0.327 nan 8.290 nan 0.000 0.585 38 V N 1.184 121.096 119.914 -0.003 0.000 2.599 38 V HA 0.068 4.188 4.120 0.000 0.000 0.300 38 V C 0.996 177.058 176.094 -0.053 0.000 1.034 38 V CA 0.615 62.884 62.300 -0.052 0.000 1.115 38 V CB 1.185 33.006 31.823 -0.003 0.000 0.934 38 V HN 0.760 nan 8.190 nan 0.000 0.485 39 Q N 3.278 123.027 119.800 -0.085 0.000 2.296 39 Q HA 0.463 4.803 4.340 0.000 0.000 0.273 39 Q C 0.583 176.683 176.000 0.167 0.000 0.900 39 Q CA 0.120 55.909 55.803 -0.024 0.000 0.993 39 Q CB 0.789 29.508 28.738 -0.032 0.000 1.132 39 Q HN 0.995 nan 8.270 nan 0.000 0.439 40 G N 0.141 109.094 108.800 0.254 0.000 2.338 40 G HA2 0.422 4.382 3.960 0.000 0.000 0.295 40 G HA3 0.422 4.382 3.960 0.000 0.000 0.295 40 G C -2.191 173.107 174.900 0.662 0.000 1.461 40 G CA -0.620 44.791 45.100 0.519 0.000 0.817 40 G HN 0.095 nan 8.290 nan 0.000 0.556 41 F N -0.410 119.856 119.950 0.528 0.000 2.779 41 F HA 0.850 5.377 4.527 0.000 0.000 0.316 41 F C -0.730 175.312 175.800 0.402 0.000 1.164 41 F CA 0.098 58.332 58.000 0.389 0.000 0.924 41 F CB 1.682 40.891 39.000 0.348 0.000 1.348 41 F HN 1.349 nan 8.300 nan 0.000 0.467 42 A N 0.762 123.437 122.820 -0.242 0.000 2.587 42 A HA 0.940 5.260 4.320 0.000 0.000 0.293 42 A C -1.049 176.477 177.584 -0.097 0.000 1.087 42 A CA -0.144 51.851 52.037 -0.069 0.000 0.692 42 A CB 1.567 20.437 19.000 -0.218 0.000 1.291 42 A HN 1.648 nan 8.150 nan 0.000 0.407 43 G N -1.157 107.598 108.800 -0.074 0.000 2.663 43 G HA2 0.588 4.548 3.960 0.000 0.000 0.299 43 G HA3 0.588 4.548 3.960 0.000 0.000 0.299 43 G C -2.145 172.549 174.900 -0.344 0.000 1.372 43 G CA -0.450 44.617 45.100 -0.054 0.000 0.781 43 G HN 0.605 nan 8.290 nan 0.000 0.491 44 Y N 0.421 120.765 120.300 0.074 0.000 2.341 44 Y HA 0.510 5.060 4.550 0.000 0.000 0.338 44 Y C 0.678 176.561 175.900 -0.028 0.000 0.965 44 Y CA -0.735 57.389 58.100 0.040 0.000 1.108 44 Y CB 2.203 40.721 38.460 0.097 0.000 1.180 44 Y HN 0.488 nan 8.280 nan 0.000 0.458 45 K N 1.770 122.187 120.400 0.029 0.000 2.448 45 K HA 0.390 4.710 4.320 0.000 0.000 0.278 45 K C 0.189 176.549 176.600 -0.399 0.000 1.009 45 K CA 0.619 56.822 56.287 -0.141 0.000 0.995 45 K CB 0.667 33.095 32.500 -0.119 0.000 0.917 45 K HN 0.921 nan 8.250 nan 0.000 0.481 46 A N 3.412 125.787 122.820 -0.741 0.000 1.988 46 A HA 0.447 4.767 4.320 0.000 0.000 0.198 46 A C 0.657 177.519 177.584 -1.203 0.000 1.507 46 A CA 0.879 51.921 52.037 -1.659 0.000 0.901 46 A CB 0.295 18.319 19.000 -1.627 0.000 1.007 46 A HN 0.877 nan 8.150 nan 0.000 0.502 47 G N -1.670 106.606 108.800 -0.874 0.000 2.323 47 G HA2 0.465 4.425 3.960 0.000 0.000 0.291 47 G HA3 0.465 4.425 3.960 0.000 0.000 0.291 47 G C -1.312 173.489 174.900 -0.165 0.000 1.278 47 G CA -0.476 44.386 45.100 -0.398 0.000 0.860 47 G HN 0.224 nan 8.290 nan 0.000 0.504 48 M N 0.282 119.966 119.600 0.139 0.000 2.619 48 M HA 0.756 5.236 4.480 0.000 0.000 0.297 48 M C -0.042 176.398 176.300 0.233 0.000 1.229 48 M CA -0.695 54.691 55.300 0.143 0.000 0.860 48 M CB 2.832 35.479 32.600 0.077 0.000 1.741 48 M HN 1.059 nan 8.290 nan 0.000 0.462 49 T N -2.827 111.823 114.554 0.160 0.000 2.693 49 T HA 0.574 4.924 4.350 0.000 0.000 0.304 49 T C -1.342 173.449 174.700 0.152 0.000 1.471 49 T CA -1.051 61.131 62.100 0.136 0.000 0.993 49 T CB 1.555 70.430 68.868 0.012 0.000 1.554 49 T HN 0.820 nan 8.240 nan 0.000 0.496 50 H N -0.970 118.090 119.070 -0.016 0.000 2.737 50 H HA 0.896 5.452 4.556 0.000 0.000 0.358 50 H C -1.224 174.074 175.328 -0.049 0.000 1.187 50 H CA -1.333 54.710 56.048 -0.009 0.000 1.221 50 H CB 1.370 31.145 29.762 0.021 0.000 1.799 50 H HN 0.713 nan 8.280 nan 0.000 0.568 51 V N 0.960 120.877 119.914 0.004 0.000 3.049 51 V HA 0.427 4.547 4.120 0.000 0.000 0.309 51 V C -1.196 174.934 176.094 0.059 0.000 1.148 51 V CA -0.754 61.502 62.300 -0.074 0.000 0.990 51 V CB 2.268 34.057 31.823 -0.057 0.000 1.039 51 V HN 0.651 nan 8.190 nan 0.000 0.430 52 V N 6.492 126.461 119.914 0.092 0.000 2.394 52 V HA 0.574 4.694 4.120 0.000 0.000 0.282 52 V C -0.388 175.757 176.094 0.085 0.000 1.031 52 V CA -0.420 61.958 62.300 0.131 0.000 0.881 52 V CB 1.185 33.120 31.823 0.186 0.000 0.982 52 V HN 0.664 nan 8.190 nan 0.000 0.451 53 L N 4.664 125.928 121.223 0.069 0.000 2.323 53 L HA 0.612 4.952 4.340 0.000 0.000 0.265 53 L C -0.187 176.710 176.870 0.044 0.000 1.012 53 L CA -0.439 54.430 54.840 0.049 0.000 0.820 53 L CB 2.285 44.367 42.059 0.040 0.000 1.334 53 L HN 0.377 nan 8.230 nan 0.000 0.427 54 V N 2.581 122.516 119.914 0.035 0.000 2.432 54 V HA 0.212 4.332 4.120 0.000 0.000 0.271 54 V C 0.507 176.618 176.094 0.028 0.000 1.046 54 V CA -0.831 61.487 62.300 0.030 0.000 0.945 54 V CB 0.876 32.714 31.823 0.025 0.000 0.992 54 V HN 0.711 nan 8.190 nan 0.000 0.471 55 N N 4.246 122.964 118.700 0.029 0.000 2.315 55 N HA -0.118 4.622 4.740 0.000 0.000 0.270 55 N C 0.771 176.297 175.510 0.027 0.000 1.329 55 N CA 0.551 53.618 53.050 0.030 0.000 0.860 55 N CB 0.575 39.079 38.487 0.028 0.000 1.095 55 N HN 0.801 nan 8.380 nan 0.000 0.487 56 D N 2.670 123.087 120.400 0.029 0.000 2.277 56 D HA -0.078 4.562 4.640 0.000 0.000 0.209 56 D C -0.224 176.095 176.300 0.032 0.000 0.970 56 D CA 0.206 54.221 54.000 0.026 0.000 0.874 56 D CB 0.282 41.095 40.800 0.023 0.000 0.982 56 D HN 0.657 nan 8.370 nan 0.000 0.504 57 E N 2.006 122.229 120.200 0.040 0.000 2.614 57 E HA -0.054 4.296 4.350 0.000 0.000 0.245 57 E C -1.565 175.055 176.600 0.033 0.000 1.039 57 E CA -1.038 55.388 56.400 0.043 0.000 0.948 57 E CB 1.156 30.884 29.700 0.046 0.000 0.937 57 E HN 0.169 nan 8.360 nan 0.000 0.498 58 P HA -0.106 nan 4.420 nan 0.000 0.230 58 P C -0.028 177.285 177.300 0.022 0.000 1.158 58 P CA 0.848 63.962 63.100 0.024 0.000 0.769 58 P CB 0.407 32.121 31.700 0.023 0.000 0.807 59 N N -0.760 117.954 118.700 0.024 0.000 2.205 59 N HA 0.025 4.765 4.740 0.000 0.000 0.201 59 N C 0.376 175.898 175.510 0.020 0.000 1.128 59 N CA 0.162 53.224 53.050 0.020 0.000 0.867 59 N CB 0.438 38.937 38.487 0.020 0.000 0.996 59 N HN 0.053 nan 8.380 nan 0.000 0.503 60 S N 1.610 117.324 115.700 0.022 0.000 2.513 60 S HA 0.309 4.779 4.470 0.000 0.000 0.276 60 S C -1.747 172.864 174.600 0.018 0.000 1.254 60 S CA -1.293 56.920 58.200 0.022 0.000 1.053 60 S CB 1.410 64.625 63.200 0.026 0.000 0.958 60 S HN -0.095 nan 8.310 nan 0.000 0.491 61 P HA 0.084 nan 4.420 nan 0.000 0.234 61 P C 0.333 177.642 177.300 0.015 0.000 1.167 61 P CA 0.695 63.804 63.100 0.014 0.000 0.763 61 P CB 0.104 31.812 31.700 0.013 0.000 0.835 62 R N -0.470 120.041 120.500 0.018 0.000 2.472 62 R HA 0.103 4.443 4.340 0.000 0.000 0.279 62 R C 0.396 176.708 176.300 0.020 0.000 0.953 62 R CA -0.204 55.907 56.100 0.018 0.000 1.088 62 R CB 0.101 30.413 30.300 0.020 0.000 1.197 62 R HN 0.337 nan 8.270 nan 0.000 0.536 63 E N 0.716 120.928 120.200 0.020 0.000 2.558 63 E HA 0.012 4.362 4.350 0.000 0.000 0.255 63 E C 0.711 177.322 176.600 0.018 0.000 0.968 63 E CA 0.972 57.384 56.400 0.020 0.000 0.939 63 E CB 0.329 30.041 29.700 0.020 0.000 0.921 63 E HN 0.275 nan 8.360 nan 0.000 0.477 64 G N 3.402 112.214 108.800 0.019 0.000 2.176 64 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 64 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 64 G C 0.124 175.035 174.900 0.018 0.000 0.986 64 G CA 0.194 45.305 45.100 0.017 0.000 0.643 64 G HN 0.508 nan 8.290 nan 0.000 0.522 65 M N 0.815 120.427 119.600 0.021 0.000 2.528 65 M HA 0.460 4.940 4.480 0.000 0.000 0.318 65 M C 0.250 176.566 176.300 0.027 0.000 1.195 65 M CA -0.890 54.422 55.300 0.022 0.000 1.000 65 M CB 1.015 33.627 32.600 0.020 0.000 1.615 65 M HN -0.003 nan 8.290 nan 0.000 0.469 66 E N 2.019 122.236 120.200 0.028 0.000 2.437 66 E HA 0.060 4.410 4.350 0.000 0.000 0.263 66 E C -0.863 175.762 176.600 0.042 0.000 1.030 66 E CA 0.531 56.954 56.400 0.037 0.000 0.934 66 E CB 0.620 30.341 29.700 0.036 0.000 0.943 66 E HN 0.490 nan 8.360 nan 0.000 0.444 67 E N 0.712 120.944 120.200 0.054 0.000 2.406 67 E HA 0.148 4.498 4.350 0.000 0.000 0.297 67 E C -1.448 175.197 176.600 0.075 0.000 0.917 67 E CA -0.258 56.175 56.400 0.056 0.000 0.795 67 E CB 1.211 30.939 29.700 0.047 0.000 1.285 67 E HN 0.239 nan 8.360 nan 0.000 0.400 68 T N 2.369 116.973 114.554 0.084 0.000 2.884 68 T HA 0.374 4.724 4.350 0.000 0.000 0.298 68 T C -0.495 174.263 174.700 0.096 0.000 0.998 68 T CA -0.221 61.950 62.100 0.119 0.000 1.124 68 T CB 0.856 69.799 68.868 0.126 0.000 0.931 68 T HN 0.181 nan 8.240 nan 0.000 0.531 69 V N 6.299 126.281 119.914 0.113 0.000 2.686 69 V HA 0.375 4.495 4.120 0.000 0.000 0.306 69 V C -2.466 173.692 176.094 0.106 0.000 1.065 69 V CA -2.242 60.111 62.300 0.088 0.000 0.894 69 V CB 2.000 33.864 31.823 0.067 0.000 1.004 69 V HN 0.662 nan 8.190 nan 0.000 0.424 70 P HA 0.401 nan 4.420 nan 0.000 0.275 70 P C -0.994 176.347 177.300 0.069 0.000 1.227 70 P CA -0.094 63.057 63.100 0.085 0.000 0.781 70 P CB 1.061 32.791 31.700 0.051 0.000 0.906 71 V N 2.628 122.583 119.914 0.068 0.000 2.888 71 V HA 0.370 4.490 4.120 0.000 0.000 0.309 71 V C -0.326 175.788 176.094 0.034 0.000 1.114 71 V CA -0.398 61.929 62.300 0.045 0.000 0.940 71 V CB 2.724 34.567 31.823 0.033 0.000 1.021 71 V HN 0.434 nan 8.190 nan 0.000 0.426 72 T N 3.494 118.057 114.554 0.016 0.000 2.767 72 T HA 0.494 4.844 4.350 0.000 0.000 0.284 72 T C -0.329 174.346 174.700 -0.043 0.000 0.973 72 T CA -0.278 61.810 62.100 -0.020 0.000 0.996 72 T CB 1.365 70.218 68.868 -0.025 0.000 0.927 72 T HN 0.362 nan 8.240 nan 0.000 0.456 73 V N 5.630 125.466 119.914 -0.130 0.000 2.461 73 V HA 0.415 4.535 4.120 0.000 0.000 0.275 73 V C 0.072 176.041 176.094 -0.209 0.000 1.047 73 V CA -0.421 61.773 62.300 -0.177 0.000 0.955 73 V CB 0.545 32.180 31.823 -0.312 0.000 0.988 73 V HN 0.766 nan 8.190 nan 0.000 0.471 74 I N 4.206 124.752 120.570 -0.041 0.000 2.447 74 I HA 0.354 4.524 4.170 0.000 0.000 0.287 74 I C 0.155 176.342 176.117 0.116 0.000 1.023 74 I CA -0.509 60.807 61.300 0.027 0.000 1.083 74 I CB 1.949 40.056 38.000 0.177 0.000 1.245 74 I HN 0.572 nan 8.210 nan 0.000 0.434 75 E N 5.031 125.306 120.200 0.125 0.000 2.166 75 E HA 0.127 4.477 4.350 0.000 0.000 0.279 75 E C -0.179 176.567 176.600 0.243 0.000 1.095 75 E CA 0.003 56.528 56.400 0.208 0.000 0.888 75 E CB 0.678 30.525 29.700 0.246 0.000 1.041 75 E HN 0.542 nan 8.360 nan 0.000 0.414 76 T N 1.104 115.788 114.554 0.217 0.000 3.390 76 T HA 0.327 4.677 4.350 0.000 0.000 0.315 76 T C -2.495 172.366 174.700 0.268 0.000 1.799 76 T CA -2.082 60.179 62.100 0.268 0.000 1.553 76 T CB 0.391 69.391 68.868 0.220 0.000 1.002 76 T HN 0.097 nan 8.240 nan 0.000 0.715 77 P HA 0.288 nan 4.420 nan 0.000 0.274 77 P C -2.565 174.860 177.300 0.208 0.000 1.264 77 P CA -1.255 61.940 63.100 0.157 0.000 0.795 77 P CB -0.396 31.374 31.700 0.117 0.000 1.064 78 P HA 0.215 nan 4.420 nan 0.000 0.275 78 P C -0.316 176.966 177.300 -0.030 0.000 1.228 78 P CA 0.481 63.657 63.100 0.127 0.000 0.786 78 P CB 0.386 32.117 31.700 0.050 0.000 0.927 79 M N 1.957 121.444 119.600 -0.189 0.000 2.872 79 M HA 0.514 4.994 4.480 0.000 0.000 0.290 79 M C 0.240 176.433 176.300 -0.179 0.000 1.180 79 M CA -0.685 54.387 55.300 -0.379 0.000 0.839 79 M CB 1.548 33.758 32.600 -0.651 0.000 1.667 79 M HN 0.106 nan 8.290 nan 0.000 0.512 80 R N 0.252 120.669 120.500 -0.139 0.000 2.500 80 R HA 0.482 4.822 4.340 0.000 0.000 0.299 80 R C -1.248 175.112 176.300 0.101 0.000 1.038 80 R CA -0.509 55.614 56.100 0.038 0.000 0.903 80 R CB 1.733 31.982 30.300 -0.086 0.000 1.177 80 R HN 0.792 nan 8.270 nan 0.000 0.455 81 A N 3.264 126.119 122.820 0.058 0.000 2.457 81 A HA 0.175 4.495 4.320 0.000 0.000 0.298 81 A C 1.153 178.682 177.584 -0.092 0.000 1.288 81 A CA -0.320 51.653 52.037 -0.107 0.000 0.956 81 A CB 0.156 18.961 19.000 -0.324 0.000 1.135 81 A HN 0.584 nan 8.150 nan 0.000 0.535 82 V N 1.612 121.483 119.914 -0.071 0.000 2.951 82 V HA 0.230 4.350 4.120 0.000 0.000 0.255 82 V C 1.288 177.111 176.094 -0.451 0.000 1.088 82 V CA 1.777 64.014 62.300 -0.105 0.000 1.109 82 V CB -1.170 30.686 31.823 0.055 0.000 0.724 82 V HN 1.062 nan 8.190 nan 0.000 0.471 83 A N -0.433 122.020 122.820 -0.610 0.000 2.599 83 A HA 0.726 5.046 4.320 0.000 0.000 0.290 83 A C -1.853 175.478 177.584 -0.423 0.000 1.101 83 A CA -0.373 51.207 52.037 -0.763 0.000 0.674 83 A CB 1.785 19.697 19.000 -1.813 0.000 1.277 83 A HN 0.012 nan 8.150 nan 0.000 0.419 84 L N 1.390 122.435 121.223 -0.298 0.000 2.377 84 L HA 0.597 4.937 4.340 0.000 0.000 0.270 84 L C -0.267 176.548 176.870 -0.091 0.000 0.991 84 L CA -0.252 54.492 54.840 -0.160 0.000 0.851 84 L CB 0.965 42.956 42.059 -0.114 0.000 1.218 84 L HN 0.968 nan 8.230 nan 0.000 0.420 85 R N 4.167 124.630 120.500 -0.062 0.000 2.404 85 R HA 0.788 5.128 4.340 0.000 0.000 0.291 85 R C -0.990 175.301 176.300 -0.014 0.000 1.025 85 R CA -0.240 55.836 56.100 -0.040 0.000 0.991 85 R CB 1.562 31.838 30.300 -0.040 0.000 1.053 85 R HN 0.784 nan 8.270 nan 0.000 0.479 86 A N 3.989 126.770 122.820 -0.065 0.000 2.331 86 A HA 0.497 4.817 4.320 0.000 0.000 0.320 86 A C -1.689 175.838 177.584 -0.096 0.000 1.138 86 A CA -0.594 51.442 52.037 -0.003 0.000 0.790 86 A CB 0.801 19.806 19.000 0.008 0.000 1.206 86 A HN 0.706 nan 8.150 nan 0.000 0.470 87 Y N 0.726 121.031 120.300 0.009 0.000 2.387 87 Y HA 0.475 5.025 4.550 0.000 0.000 0.330 87 Y C 0.712 176.628 175.900 0.027 0.000 1.133 87 Y CA -0.385 57.729 58.100 0.025 0.000 1.152 87 Y CB 1.638 40.113 38.460 0.025 0.000 1.215 87 Y HN 0.812 nan 8.280 nan 0.000 0.466 88 E N 0.730 121.026 120.200 0.160 0.000 2.227 88 E HA 0.388 4.738 4.350 0.000 0.000 0.268 88 E C -1.557 175.118 176.600 0.126 0.000 0.907 88 E CA -1.078 55.392 56.400 0.116 0.000 0.786 88 E CB 1.496 31.244 29.700 0.079 0.000 1.191 88 E HN 0.372 nan 8.360 nan 0.000 0.411 89 D N 2.449 122.907 120.400 0.097 0.000 2.295 89 D HA 0.179 4.819 4.640 0.000 0.000 0.248 89 D C -0.355 175.991 176.300 0.076 0.000 1.154 89 D CA 0.169 54.218 54.000 0.083 0.000 0.857 89 D CB 1.595 42.430 40.800 0.058 0.000 1.117 89 D HN 0.599 nan 8.370 nan 0.000 0.468 90 T N -0.971 113.635 114.554 0.086 0.000 2.916 90 T HA 0.445 4.795 4.350 0.000 0.000 0.292 90 T C -2.239 172.473 174.700 0.021 0.000 1.064 90 T CA -1.965 60.190 62.100 0.091 0.000 1.011 90 T CB 2.071 71.045 68.868 0.177 0.000 1.152 90 T HN -0.156 nan 8.240 nan 0.000 0.510 91 P HA 0.037 nan 4.420 nan 0.000 0.226 91 P C -0.282 176.663 177.300 -0.592 0.000 1.146 91 P CA 0.921 63.797 63.100 -0.374 0.000 0.773 91 P CB -0.248 31.131 31.700 -0.534 0.000 0.772 92 Y N -1.633 118.688 120.300 0.034 0.000 2.720 92 Y HA 0.499 5.049 4.550 0.000 0.000 0.268 92 Y C 1.500 177.426 175.900 0.044 0.000 1.142 92 Y CA -0.051 58.071 58.100 0.036 0.000 1.193 92 Y CB 0.093 38.574 38.460 0.035 0.000 1.176 92 Y HN -0.072 nan 8.280 nan 0.000 0.542 93 G N 0.535 109.401 108.800 0.111 0.000 2.627 93 G HA2 -0.185 3.776 3.960 0.000 0.000 0.214 93 G HA3 -0.185 3.776 3.960 0.000 0.000 0.214 93 G C -0.803 174.176 174.900 0.132 0.000 1.331 93 G CA -1.088 44.075 45.100 0.104 0.000 0.891 93 G HN 0.170 nan 8.290 nan 0.000 0.539 94 Q N 0.220 120.101 119.800 0.135 0.000 2.288 94 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 94 Q C 0.362 176.528 176.000 0.276 0.000 0.932 94 Q CA 0.121 56.043 55.803 0.200 0.000 0.902 94 Q CB 1.093 29.930 28.738 0.164 0.000 1.203 94 Q HN 0.506 nan 8.270 nan 0.000 0.415 95 R N 2.351 123.016 120.500 0.275 0.000 2.673 95 R HA 0.407 4.747 4.340 0.000 0.000 0.281 95 R C -2.709 173.599 176.300 0.014 0.000 0.991 95 R CA -2.289 53.919 56.100 0.179 0.000 0.896 95 R CB 1.658 32.024 30.300 0.110 0.000 1.201 95 R HN 0.387 nan 8.270 nan 0.000 0.457 96 P HA -0.030 nan 4.420 nan 0.000 0.264 96 P C -0.030 177.151 177.300 -0.198 0.000 1.193 96 P CA 0.290 63.122 63.100 -0.448 0.000 0.763 96 P CB 0.717 32.233 31.700 -0.307 0.000 0.810 97 L N 2.503 123.615 121.223 -0.185 0.000 2.265 97 L HA 0.185 4.525 4.340 0.000 0.000 0.195 97 L C 0.313 177.162 176.870 -0.036 0.000 1.083 97 L CA 1.275 56.077 54.840 -0.064 0.000 0.798 97 L CB 0.319 42.362 42.059 -0.026 0.000 0.989 97 L HN 0.444 nan 8.230 nan 0.000 0.472 98 T N -2.103 112.428 114.554 -0.037 0.000 2.693 98 T HA 0.401 4.751 4.350 0.000 0.000 0.304 98 T C -1.458 173.271 174.700 0.048 0.000 1.471 98 T CA -0.844 61.272 62.100 0.027 0.000 0.993 98 T CB 2.260 71.164 68.868 0.060 0.000 1.554 98 T HN 0.001 nan 8.240 nan 0.000 0.496 99 E N -0.182 120.106 120.200 0.147 0.000 2.367 99 E HA 0.653 5.003 4.350 0.000 0.000 0.273 99 E C -1.547 175.243 176.600 0.316 0.000 0.903 99 E CA -0.999 55.514 56.400 0.189 0.000 0.764 99 E CB 2.766 32.653 29.700 0.312 0.000 1.252 99 E HN 0.372 nan 8.360 nan 0.000 0.446 100 V N 2.354 122.389 119.914 0.203 0.000 2.350 100 V HA 0.350 4.470 4.120 0.000 0.000 0.285 100 V C -0.936 175.266 176.094 0.180 0.000 1.014 100 V CA -0.733 61.743 62.300 0.294 0.000 0.831 100 V CB 0.110 32.007 31.823 0.123 0.000 1.000 100 V HN 0.607 nan 8.190 nan 0.000 0.433 101 W N 2.737 124.159 121.300 0.204 0.000 2.615 101 W HA 0.730 5.390 4.660 0.000 0.000 0.423 101 W C 1.039 177.661 176.519 0.171 0.000 1.666 101 W CA -0.068 57.345 57.345 0.113 0.000 1.717 101 W CB 0.911 30.334 29.460 -0.061 0.000 1.696 101 W HN 0.617 nan 8.180 nan 0.000 0.701 102 T N -3.179 111.614 114.554 0.398 0.000 2.619 102 T HA 0.403 4.753 4.350 0.000 0.000 0.244 102 T C -0.260 174.408 174.700 -0.053 0.000 0.893 102 T CA -0.355 61.798 62.100 0.089 0.000 1.093 102 T CB 1.282 70.088 68.868 -0.103 0.000 1.567 102 T HN 0.404 nan 8.240 nan 0.000 0.549 103 D N -0.913 119.242 120.400 -0.408 0.000 2.335 103 D HA 0.122 4.762 4.640 0.000 0.000 0.284 103 D C -0.174 175.674 176.300 -0.753 0.000 1.096 103 D CA -0.092 53.644 54.000 -0.441 0.000 0.844 103 D CB 0.614 41.355 40.800 -0.099 0.000 1.454 103 D HN 0.598 nan 8.370 nan 0.000 0.526 104 E N 0.934 120.748 120.200 -0.643 0.000 1.996 104 E HA 0.332 4.682 4.350 0.000 0.000 0.280 104 E C -0.868 175.464 176.600 -0.446 0.000 1.092 104 E CA -0.058 56.113 56.400 -0.382 0.000 0.862 104 E CB 0.552 30.156 29.700 -0.160 0.000 1.066 104 E HN 0.039 nan 8.360 nan 0.000 0.396 105 F N 0.878 120.906 119.950 0.130 0.000 2.508 105 F HA 0.190 4.717 4.527 0.000 0.000 0.325 105 F C 0.814 176.712 175.800 0.164 0.000 1.090 105 F CA -1.152 56.944 58.000 0.161 0.000 0.945 105 F CB 1.146 40.221 39.000 0.124 0.000 1.156 105 F HN 0.419 nan 8.300 nan 0.000 0.463 106 H N 1.635 120.898 119.070 0.322 0.000 2.928 106 H HA -0.038 4.518 4.556 0.000 0.000 0.338 106 H C 1.265 176.694 175.328 0.169 0.000 1.047 106 H CA 0.700 56.886 56.048 0.230 0.000 1.435 106 H CB 1.392 31.333 29.762 0.298 0.000 1.428 106 H HN 0.901 nan 8.280 nan 0.000 0.590 107 S N 3.122 118.560 115.700 -0.435 0.000 2.421 107 S HA -0.247 4.223 4.470 0.000 0.000 0.239 107 S C 0.829 175.298 174.600 -0.219 0.000 1.054 107 S CA 1.940 59.958 58.200 -0.303 0.000 1.035 107 S CB -0.101 62.910 63.200 -0.315 0.000 0.840 107 S HN 0.818 nan 8.310 nan 0.000 0.475 108 E N -0.136 119.910 120.200 -0.257 0.000 2.869 108 E HA 0.340 4.690 4.350 0.000 0.000 0.207 108 E C 0.596 177.233 176.600 0.062 0.000 0.986 108 E CA -0.238 56.147 56.400 -0.026 0.000 1.131 108 E CB 0.560 30.275 29.700 0.025 0.000 1.098 108 E HN 0.323 nan 8.360 nan 0.000 0.459 109 L N 1.747 122.997 121.223 0.045 0.000 2.395 109 L HA -0.051 4.289 4.340 0.000 0.000 0.218 109 L C 1.562 178.389 176.870 -0.072 0.000 1.130 109 L CA 1.447 56.261 54.840 -0.043 0.000 0.826 109 L CB 0.058 42.059 42.059 -0.096 0.000 0.941 109 L HN 0.146 nan 8.230 nan 0.000 0.451 110 D N -1.361 119.003 120.400 -0.061 0.000 2.363 110 D HA -0.180 4.460 4.640 0.000 0.000 0.226 110 D C 1.720 177.991 176.300 -0.049 0.000 1.020 110 D CA 0.324 54.278 54.000 -0.076 0.000 0.892 110 D CB -0.191 40.567 40.800 -0.069 0.000 0.900 110 D HN 0.365 nan 8.370 nan 0.000 0.531 111 R N -0.413 120.072 120.500 -0.026 0.000 2.275 111 R HA 0.093 4.433 4.340 0.000 0.000 0.199 111 R C 1.149 177.443 176.300 -0.010 0.000 0.989 111 R CA 0.886 56.980 56.100 -0.010 0.000 1.016 111 R CB 0.404 30.712 30.300 0.012 0.000 0.918 111 R HN 0.158 nan 8.270 nan 0.000 0.473 112 T N -0.732 113.810 114.554 -0.020 0.000 3.057 112 T HA 0.276 4.626 4.350 0.000 0.000 0.254 112 T C 0.345 175.026 174.700 -0.032 0.000 0.965 112 T CA 0.047 62.139 62.100 -0.013 0.000 0.978 112 T CB 0.530 69.402 68.868 0.006 0.000 1.169 112 T HN -0.088 nan 8.240 nan 0.000 0.489 113 L N 1.089 122.275 121.223 -0.062 0.000 2.304 113 L HA 0.595 4.935 4.340 0.000 0.000 0.268 113 L C -0.757 176.029 176.870 -0.140 0.000 1.010 113 L CA -1.126 53.657 54.840 -0.095 0.000 0.813 113 L CB 1.055 43.050 42.059 -0.106 0.000 1.315 113 L HN -0.100 nan 8.230 nan 0.000 0.445 114 D N 1.486 121.782 120.400 -0.173 0.000 2.524 114 D HA 0.211 4.851 4.640 0.000 0.000 0.222 114 D C -0.289 175.834 176.300 -0.294 0.000 1.142 114 D CA -0.125 53.761 54.000 -0.189 0.000 0.973 114 D CB 0.988 41.693 40.800 -0.160 0.000 1.025 114 D HN 0.080 nan 8.370 nan 0.000 0.519 115 V N 3.172 122.884 119.914 -0.336 0.000 2.681 115 V HA -0.069 4.051 4.120 0.000 0.000 0.306 115 V C -1.750 174.062 176.094 -0.470 0.000 1.077 115 V CA -0.716 61.260 62.300 -0.541 0.000 1.224 115 V CB -0.383 31.101 31.823 -0.566 0.000 0.879 115 V HN 0.310 nan 8.190 nan 0.000 0.494 116 P HA 0.163 nan 4.420 nan 0.000 0.266 116 P C 0.387 177.642 177.300 -0.075 0.000 1.215 116 P CA 0.130 63.034 63.100 -0.327 0.000 0.763 116 P CB 0.518 31.980 31.700 -0.397 0.000 0.806 117 E N 0.880 121.053 120.200 -0.044 0.000 2.340 117 E HA 0.047 4.397 4.350 0.000 0.000 0.198 117 E C -0.229 176.405 176.600 0.056 0.000 0.961 117 E CA 0.400 56.817 56.400 0.027 0.000 0.905 117 E CB 0.403 30.101 29.700 -0.004 0.000 0.884 117 E HN 0.484 nan 8.360 nan 0.000 0.491 118 D N 0.272 120.697 120.400 0.042 0.000 2.402 118 D HA 0.219 4.859 4.640 0.000 0.000 0.252 118 D C -1.390 174.978 176.300 0.114 0.000 1.294 118 D CA -0.215 53.823 54.000 0.063 0.000 0.948 118 D CB 1.324 42.142 40.800 0.029 0.000 1.202 118 D HN 0.033 nan 8.370 nan 0.000 0.561 119 H N 0.448 119.531 119.070 0.022 0.000 2.895 119 H HA 0.322 4.878 4.556 0.000 0.000 0.373 119 H C -1.627 173.732 175.328 0.051 0.000 1.174 119 H CA -0.627 55.439 56.048 0.030 0.000 1.144 119 H CB 1.939 31.736 29.762 0.059 0.000 1.793 119 H HN 0.026 nan 8.280 nan 0.000 0.551 120 D N 4.622 124.657 120.400 -0.608 0.000 2.479 120 D HA 0.228 4.868 4.640 0.000 0.000 0.247 120 D C -1.943 174.017 176.300 -0.566 0.000 1.119 120 D CA -2.134 51.617 54.000 -0.416 0.000 0.922 120 D CB 1.476 42.152 40.800 -0.206 0.000 1.014 120 D HN 0.375 nan 8.370 nan 0.000 0.510 121 P HA -0.113 nan 4.420 nan 0.000 0.215 121 P C 0.519 177.787 177.300 -0.052 0.000 1.157 121 P CA 1.178 64.210 63.100 -0.114 0.000 0.874 121 P CB 0.464 32.181 31.700 0.029 0.000 0.790 122 D N -0.460 119.908 120.400 -0.053 0.000 2.117 122 D HA -0.128 4.512 4.640 0.000 0.000 0.197 122 D C 2.070 178.356 176.300 -0.024 0.000 0.987 122 D CA 1.450 55.435 54.000 -0.025 0.000 0.829 122 D CB -0.923 39.864 40.800 -0.021 0.000 0.961 122 D HN 0.053 nan 8.370 nan 0.000 0.460 123 A N 1.173 123.964 122.820 -0.048 0.000 1.865 123 A HA -0.119 4.201 4.320 0.000 0.000 0.217 123 A C 2.308 179.887 177.584 -0.008 0.000 1.191 123 A CA 2.355 54.374 52.037 -0.031 0.000 0.623 123 A CB -1.180 17.792 19.000 -0.046 0.000 0.826 123 A HN 0.250 nan 8.150 nan 0.000 0.444 124 A N -0.544 122.271 122.820 -0.008 0.000 1.851 124 A HA -0.256 4.064 4.320 0.000 0.000 0.216 124 A C 2.067 179.678 177.584 0.045 0.000 1.195 124 A CA 2.025 54.090 52.037 0.048 0.000 0.622 124 A CB -0.775 18.296 19.000 0.119 0.000 0.831 124 A HN 0.674 nan 8.150 nan 0.000 0.444 125 E N -0.560 119.663 120.200 0.038 0.000 2.130 125 E HA -0.271 4.079 4.350 0.000 0.000 0.196 125 E C 2.046 178.665 176.600 0.031 0.000 0.998 125 E CA 1.475 57.896 56.400 0.035 0.000 0.806 125 E CB -0.134 29.583 29.700 0.027 0.000 0.738 125 E HN 0.773 nan 8.360 nan 0.000 0.459 126 E N 0.314 120.527 120.200 0.022 0.000 2.051 126 E HA -0.277 4.073 4.350 0.000 0.000 0.192 126 E C 2.196 178.812 176.600 0.027 0.000 0.991 126 E CA 1.337 57.749 56.400 0.020 0.000 0.799 126 E CB -0.087 29.619 29.700 0.010 0.000 0.748 126 E HN 0.289 nan 8.360 nan 0.000 0.449 127 Q N 0.431 120.248 119.800 0.027 0.000 2.135 127 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 127 Q C 2.198 178.222 176.000 0.041 0.000 0.981 127 Q CA 1.733 57.554 55.803 0.031 0.000 0.856 127 Q CB -0.107 28.649 28.738 0.030 0.000 0.902 127 Q HN 0.395 nan 8.270 nan 0.000 0.425 128 I N 0.151 120.748 120.570 0.045 0.000 2.142 128 I HA -0.301 3.869 4.170 0.000 0.000 0.240 128 I C 2.527 178.694 176.117 0.083 0.000 1.078 128 I CA 1.333 62.666 61.300 0.055 0.000 1.343 128 I CB -0.313 37.714 38.000 0.045 0.000 1.046 128 I HN 0.218 nan 8.210 nan 0.000 0.405 129 R N 0.642 121.190 120.500 0.080 0.000 2.096 129 R HA -0.167 4.173 4.340 0.000 0.000 0.235 129 R C 1.882 178.229 176.300 0.079 0.000 1.127 129 R CA 1.494 57.657 56.100 0.106 0.000 0.968 129 R CB -0.501 29.841 30.300 0.069 0.000 0.861 129 R HN 0.439 nan 8.270 nan 0.000 0.440 130 D N 0.950 121.380 120.400 0.050 0.000 2.104 130 D HA -0.145 4.495 4.640 0.000 0.000 0.194 130 D C 1.914 178.241 176.300 0.046 0.000 0.994 130 D CA 1.602 55.621 54.000 0.031 0.000 0.830 130 D CB -0.225 40.590 40.800 0.025 0.000 0.959 130 D HN 0.227 nan 8.370 nan 0.000 0.452 131 A N 0.770 123.630 122.820 0.066 0.000 1.940 131 A HA -0.258 4.062 4.320 0.000 0.000 0.219 131 A C 2.041 179.699 177.584 0.124 0.000 1.176 131 A CA 2.046 54.131 52.037 0.079 0.000 0.631 131 A CB -0.839 18.205 19.000 0.074 0.000 0.814 131 A HN 0.304 nan 8.150 nan 0.000 0.446 132 H N -0.041 119.040 119.070 0.019 0.000 2.395 132 H HA 0.004 4.560 4.556 0.000 0.000 0.299 132 H C 1.820 177.156 175.328 0.013 0.000 1.070 132 H CA 1.827 57.885 56.048 0.017 0.000 1.356 132 H CB -0.307 29.464 29.762 0.015 0.000 1.401 132 H HN 0.625 nan 8.280 nan 0.000 0.524 133 E N -0.084 120.056 120.200 -0.100 0.000 2.085 133 E HA -0.150 4.200 4.350 0.000 0.000 0.194 133 E C 2.252 178.810 176.600 -0.069 0.000 0.994 133 E CA 1.032 57.336 56.400 -0.161 0.000 0.801 133 E CB -0.158 29.491 29.700 -0.087 0.000 0.743 133 E HN 0.584 nan 8.360 nan 0.000 0.453 134 A N 0.272 123.088 122.820 -0.007 0.000 2.067 134 A HA 0.076 4.396 4.320 0.000 0.000 0.219 134 A C 1.757 179.360 177.584 0.032 0.000 1.158 134 A CA 1.098 53.143 52.037 0.014 0.000 0.661 134 A CB -0.465 18.551 19.000 0.027 0.000 0.801 134 A HN 0.370 nan 8.150 nan 0.000 0.452 135 G N -0.778 108.062 108.800 0.066 0.000 2.212 135 G HA2 -0.178 3.782 3.960 0.000 0.000 0.255 135 G HA3 -0.178 3.782 3.960 0.000 0.000 0.255 135 G C -0.040 174.909 174.900 0.081 0.000 1.062 135 G CA 0.403 45.559 45.100 0.094 0.000 0.815 135 G HN 0.458 nan 8.290 nan 0.000 0.497 136 D N -0.851 119.601 120.400 0.086 0.000 2.469 136 D HA 0.128 4.768 4.640 0.000 0.000 0.213 136 D C 1.034 177.380 176.300 0.078 0.000 1.135 136 D CA -0.344 53.699 54.000 0.071 0.000 0.834 136 D CB 0.687 41.525 40.800 0.063 0.000 1.009 136 D HN 0.411 nan 8.370 nan 0.000 0.507 137 L N 1.960 123.235 121.223 0.088 0.000 2.418 137 L HA 0.396 4.736 4.340 0.000 0.000 0.274 137 L C 0.645 177.546 176.870 0.051 0.000 1.135 137 L CA 0.150 55.030 54.840 0.066 0.000 0.870 137 L CB 0.763 42.842 42.059 0.034 0.000 1.154 137 L HN -0.088 nan 8.230 nan 0.000 0.462 138 G N 3.753 112.603 108.800 0.082 0.000 2.488 138 G HA2 0.287 4.247 3.960 0.000 0.000 0.318 138 G HA3 0.287 4.247 3.960 0.000 0.000 0.318 138 G C -0.752 174.183 174.900 0.058 0.000 1.188 138 G CA -0.338 44.807 45.100 0.075 0.000 0.944 138 G HN 0.860 nan 8.290 nan 0.000 0.495 139 D N -0.966 119.433 120.400 -0.001 0.000 2.482 139 D HA -0.127 4.513 4.640 0.000 0.000 0.228 139 D C -0.362 175.944 176.300 0.009 0.000 1.257 139 D CA 0.635 54.607 54.000 -0.046 0.000 0.885 139 D CB 0.530 41.257 40.800 -0.121 0.000 1.242 139 D HN 0.153 nan 8.370 nan 0.000 0.520 140 L N 0.570 121.767 121.223 -0.043 0.000 2.341 140 L HA 0.529 4.869 4.340 0.000 0.000 0.278 140 L C 0.523 177.345 176.870 -0.079 0.000 1.005 140 L CA -0.824 54.008 54.840 -0.013 0.000 0.818 140 L CB 1.628 43.657 42.059 -0.049 0.000 1.259 140 L HN 0.310 nan 8.230 nan 0.000 0.418 141 R N 3.521 124.012 120.500 -0.015 0.000 2.795 141 R HA 0.726 5.066 4.340 0.000 0.000 0.275 141 R C -1.423 174.830 176.300 -0.078 0.000 0.981 141 R CA -0.971 55.071 56.100 -0.096 0.000 0.917 141 R CB 2.492 32.758 30.300 -0.056 0.000 1.202 141 R HN 0.449 nan 8.270 nan 0.000 0.469 142 L N 2.949 124.095 121.223 -0.128 0.000 2.307 142 L HA 0.449 4.789 4.340 0.000 0.000 0.284 142 L C -0.096 176.717 176.870 -0.097 0.000 1.023 142 L CA -1.086 53.670 54.840 -0.139 0.000 0.810 142 L CB 1.279 43.229 42.059 -0.182 0.000 1.231 142 L HN 0.348 nan 8.230 nan 0.000 0.423 143 I N 2.350 122.837 120.570 -0.138 0.000 2.471 143 I HA 0.188 4.358 4.170 0.000 0.000 0.286 143 I C 0.398 176.482 176.117 -0.054 0.000 1.079 143 I CA 0.462 61.708 61.300 -0.089 0.000 1.398 143 I CB 0.610 38.492 38.000 -0.196 0.000 1.403 143 I HN 0.606 nan 8.210 nan 0.000 0.530 144 T N 6.263 120.844 114.554 0.045 0.000 2.907 144 T HA 0.566 4.916 4.350 0.000 0.000 0.292 144 T C -0.388 174.403 174.700 0.151 0.000 1.043 144 T CA -0.551 61.602 62.100 0.089 0.000 1.003 144 T CB 2.264 71.192 68.868 0.101 0.000 1.084 144 T HN 0.712 nan 8.240 nan 0.000 0.483 145 H N -0.532 118.569 119.070 0.050 0.000 2.980 145 H HA 0.669 5.225 4.556 0.000 0.000 0.367 145 H C -0.840 174.487 175.328 -0.001 0.000 1.206 145 H CA -0.845 55.227 56.048 0.040 0.000 1.126 145 H CB 1.279 31.089 29.762 0.079 0.000 1.838 145 H HN 0.706 nan 8.280 nan 0.000 0.552 146 T N -1.043 113.532 114.554 0.035 0.000 2.897 146 T HA 0.478 4.828 4.350 0.000 0.000 0.278 146 T C 0.136 174.867 174.700 0.051 0.000 0.981 146 T CA -0.763 61.319 62.100 -0.030 0.000 0.973 146 T CB 1.226 70.157 68.868 0.106 0.000 1.092 146 T HN 0.363 nan 8.240 nan 0.000 0.543 147 V N 2.450 122.360 119.914 -0.006 0.000 2.326 147 V HA 0.268 4.388 4.120 0.000 0.000 0.254 147 V C -1.841 174.247 176.094 -0.011 0.000 1.022 147 V CA -1.516 60.733 62.300 -0.085 0.000 1.074 147 V CB 0.202 31.880 31.823 -0.243 0.000 1.305 147 V HN 0.703 nan 8.190 nan 0.000 0.506 148 P HA -0.207 nan 4.420 nan 0.000 0.218 148 P C 1.350 178.596 177.300 -0.091 0.000 1.150 148 P CA 1.401 64.425 63.100 -0.126 0.000 0.841 148 P CB 0.341 31.973 31.700 -0.113 0.000 0.784 149 D N -1.097 119.302 120.400 -0.003 0.000 2.265 149 D HA -0.124 4.516 4.640 0.000 0.000 0.208 149 D C 1.727 178.038 176.300 0.018 0.000 0.977 149 D CA 1.162 55.183 54.000 0.035 0.000 0.871 149 D CB -0.526 40.362 40.800 0.147 0.000 0.925 149 D HN 0.061 nan 8.370 nan 0.000 0.485 150 A N -0.581 122.242 122.820 0.005 0.000 2.208 150 A HA 0.165 4.485 4.320 0.000 0.000 0.209 150 A C 0.573 178.165 177.584 0.015 0.000 1.161 150 A CA 0.101 52.150 52.037 0.019 0.000 0.782 150 A CB 0.420 19.433 19.000 0.022 0.000 0.816 150 A HN 0.061 nan 8.150 nan 0.000 0.477 151 V N 0.732 120.630 119.914 -0.027 0.000 2.304 151 V HA 0.205 4.325 4.120 0.000 0.000 0.278 151 V C -1.920 174.118 176.094 -0.094 0.000 1.018 151 V CA -1.056 61.219 62.300 -0.041 0.000 0.814 151 V CB 1.303 33.076 31.823 -0.085 0.000 1.021 151 V HN 0.159 nan 8.190 nan 0.000 0.440 152 P HA -0.104 nan 4.420 nan 0.000 0.215 152 P C 1.736 178.935 177.300 -0.168 0.000 1.153 152 P CA 1.256 64.302 63.100 -0.090 0.000 0.853 152 P CB 0.279 31.947 31.700 -0.053 0.000 0.788 153 S N -1.110 114.428 115.700 -0.270 0.000 2.442 153 S HA -0.040 4.430 4.470 0.000 0.000 0.236 153 S C 0.932 175.266 174.600 -0.442 0.000 1.007 153 S CA 0.643 58.529 58.200 -0.523 0.000 0.965 153 S CB -0.612 61.849 63.200 -1.230 0.000 0.773 153 S HN -0.043 nan 8.310 nan 0.000 0.504 154 V N 3.268 122.997 119.914 -0.309 0.000 2.364 154 V HA 0.182 4.302 4.120 0.000 0.000 0.272 154 V C -1.564 174.421 176.094 -0.182 0.000 1.036 154 V CA -1.588 60.564 62.300 -0.246 0.000 0.880 154 V CB 1.047 32.637 31.823 -0.388 0.000 0.991 154 V HN 0.123 nan 8.190 nan 0.000 0.460 155 P HA -0.135 nan 4.420 nan 0.000 0.215 155 P C 0.467 177.728 177.300 -0.065 0.000 1.153 155 P CA 0.955 64.007 63.100 -0.081 0.000 0.853 155 P CB 0.076 31.743 31.700 -0.055 0.000 0.788 156 K N 0.288 120.647 120.400 -0.069 0.000 2.319 156 K HA 0.083 4.403 4.320 0.000 0.000 0.265 156 K C 0.317 176.896 176.600 -0.035 0.000 1.000 156 K CA 0.265 56.529 56.287 -0.038 0.000 0.943 156 K CB 0.704 33.194 32.500 -0.016 0.000 0.950 156 K HN -0.015 nan 8.250 nan 0.000 0.485 157 K N 0.661 121.066 120.400 0.008 0.000 2.474 157 K HA 0.045 4.365 4.320 0.000 0.000 0.204 157 K C 0.003 176.650 176.600 0.078 0.000 1.220 157 K CA -0.207 56.106 56.287 0.044 0.000 0.966 157 K CB 0.625 33.154 32.500 0.048 0.000 1.049 157 K HN 0.481 nan 8.250 nan 0.000 0.554 158 K N 3.465 123.900 120.400 0.059 0.000 2.351 158 K HA 0.092 4.412 4.320 0.000 0.000 0.287 158 K C -2.610 174.049 176.600 0.098 0.000 1.068 158 K CA -1.619 54.709 56.287 0.068 0.000 0.998 158 K CB 0.306 32.835 32.500 0.048 0.000 0.968 158 K HN -0.206 nan 8.250 nan 0.000 0.464 159 P HA -0.006 nan 4.420 nan 0.000 0.268 159 P C -1.157 176.240 177.300 0.161 0.000 1.205 159 P CA 0.059 63.270 63.100 0.184 0.000 0.771 159 P CB 0.540 32.382 31.700 0.236 0.000 0.858 160 D N 1.664 122.177 120.400 0.189 0.000 2.249 160 D HA 0.214 4.854 4.640 0.000 0.000 0.246 160 D C -0.405 175.979 176.300 0.140 0.000 1.114 160 D CA -0.021 54.062 54.000 0.137 0.000 0.854 160 D CB 1.105 41.972 40.800 0.113 0.000 1.132 160 D HN -0.016 nan 8.370 nan 0.000 0.461 161 V N 4.580 124.567 119.914 0.122 0.000 2.357 161 V HA 0.405 4.525 4.120 0.000 0.000 0.284 161 V C 0.416 176.576 176.094 0.110 0.000 1.018 161 V CA -0.579 61.804 62.300 0.139 0.000 0.841 161 V CB 1.167 33.072 31.823 0.137 0.000 0.991 161 V HN 0.472 nan 8.190 nan 0.000 0.437 162 M N 2.704 122.372 119.600 0.113 0.000 2.658 162 M HA 0.713 5.194 4.480 0.000 0.000 0.295 162 M C -0.911 175.477 176.300 0.145 0.000 1.248 162 M CA -0.722 54.653 55.300 0.125 0.000 0.843 162 M CB 2.351 35.024 32.600 0.122 0.000 1.749 162 M HN 0.601 nan 8.290 nan 0.000 0.464 163 E N 1.099 121.409 120.200 0.183 0.000 2.156 163 E HA 0.526 4.876 4.350 0.000 0.000 0.279 163 E C -1.346 175.379 176.600 0.208 0.000 0.965 163 E CA -0.268 56.231 56.400 0.165 0.000 0.789 163 E CB 1.414 31.226 29.700 0.187 0.000 1.098 163 E HN 0.755 nan 8.360 nan 0.000 0.397 164 T N 4.484 119.061 114.554 0.039 0.000 2.809 164 T HA 0.272 4.623 4.350 0.000 0.000 0.284 164 T C -0.105 174.272 174.700 -0.537 0.000 0.992 164 T CA -0.664 61.334 62.100 -0.170 0.000 0.957 164 T CB 1.095 69.978 68.868 0.026 0.000 0.942 164 T HN 0.480 nan 8.240 nan 0.000 0.439 165 R N 2.271 122.004 120.500 -1.279 0.000 2.734 165 R HA 0.363 4.703 4.340 0.000 0.000 0.266 165 R C -0.933 175.010 176.300 -0.595 0.000 1.044 165 R CA -0.098 55.392 56.100 -1.016 0.000 1.128 165 R CB 0.292 29.623 30.300 -1.615 0.000 1.010 165 R HN 0.408 nan 8.270 nan 0.000 0.461 166 V N 3.492 123.188 119.914 -0.363 0.000 2.378 166 V HA 0.497 4.617 4.120 0.000 0.000 0.288 166 V C 0.464 176.459 176.094 -0.166 0.000 1.016 166 V CA -0.395 61.777 62.300 -0.213 0.000 0.840 166 V CB 1.432 33.169 31.823 -0.143 0.000 0.994 166 V HN 0.961 nan 8.190 nan 0.000 0.431 167 G N 2.287 111.010 108.800 -0.128 0.000 2.453 167 G HA2 0.872 4.832 3.960 0.000 0.000 0.323 167 G HA3 0.872 4.832 3.960 0.000 0.000 0.323 167 G C -0.172 174.689 174.900 -0.065 0.000 1.198 167 G CA -0.079 44.966 45.100 -0.091 0.000 0.959 167 G HN 1.184 nan 8.290 nan 0.000 0.482 168 G N -0.876 107.888 108.800 -0.060 0.000 2.364 168 G HA2 0.585 4.545 3.960 0.000 0.000 0.286 168 G HA3 0.585 4.545 3.960 0.000 0.000 0.286 168 G C 0.668 175.532 174.900 -0.059 0.000 1.241 168 G CA 0.454 45.515 45.100 -0.066 0.000 0.887 168 G HN 1.240 nan 8.290 nan 0.000 0.484 169 G N 0.264 109.025 108.800 -0.066 0.000 2.480 169 G HA2 0.337 4.297 3.960 0.000 0.000 0.169 169 G HA3 0.337 4.297 3.960 0.000 0.000 0.169 169 G C 1.197 176.074 174.900 -0.038 0.000 1.566 169 G CA 2.026 47.095 45.100 -0.051 0.000 0.887 169 G HN 1.906 nan 8.290 nan 0.000 0.423 170 S N -0.587 115.095 115.700 -0.030 0.000 2.652 170 S HA 0.334 4.804 4.470 0.000 0.000 0.270 170 S C 1.544 176.121 174.600 -0.040 0.000 1.243 170 S CA 0.027 58.215 58.200 -0.019 0.000 0.999 170 S CB 1.654 64.858 63.200 0.005 0.000 0.973 170 S HN 1.163 nan 8.310 nan 0.000 0.544 171 V N -0.283 119.591 119.914 -0.066 0.000 2.343 171 V HA -0.112 4.008 4.120 0.000 0.000 0.247 171 V C 2.172 178.179 176.094 -0.145 0.000 1.051 171 V CA 2.014 64.222 62.300 -0.153 0.000 1.036 171 V CB -1.882 29.761 31.823 -0.299 0.000 0.654 171 V HN 0.827 nan 8.190 nan 0.000 0.451 172 S N 0.494 116.163 115.700 -0.052 0.000 2.353 172 S HA -0.222 4.248 4.470 0.000 0.000 0.222 172 S C 1.825 176.437 174.600 0.021 0.000 1.035 172 S CA 1.855 60.085 58.200 0.049 0.000 1.025 172 S CB -0.652 62.643 63.200 0.158 0.000 0.902 172 S HN 0.711 nan 8.310 nan 0.000 0.440 173 D N 1.299 121.705 120.400 0.010 0.000 2.104 173 D HA -0.141 4.499 4.640 0.000 0.000 0.194 173 D C 2.220 178.528 176.300 0.012 0.000 0.994 173 D CA 1.252 55.254 54.000 0.003 0.000 0.830 173 D CB -0.199 40.590 40.800 -0.018 0.000 0.959 173 D HN 0.531 nan 8.370 nan 0.000 0.452 174 R N 0.914 121.412 120.500 -0.003 0.000 2.193 174 R HA 0.048 4.388 4.340 0.000 0.000 0.213 174 R C 2.479 178.793 176.300 0.023 0.000 1.055 174 R CA 0.400 56.520 56.100 0.033 0.000 0.995 174 R CB -0.670 29.628 30.300 -0.003 0.000 0.893 174 R HN 0.176 nan 8.270 nan 0.000 0.459 175 L N 1.147 122.360 121.223 -0.017 0.000 2.056 175 L HA -0.146 4.194 4.340 0.000 0.000 0.207 175 L C 1.328 178.196 176.870 -0.003 0.000 1.078 175 L CA 1.710 56.534 54.840 -0.028 0.000 0.749 175 L CB -0.242 41.793 42.059 -0.040 0.000 0.901 175 L HN 0.238 nan 8.230 nan 0.000 0.433 176 D N -1.279 119.134 120.400 0.022 0.000 2.117 176 D HA -0.236 4.404 4.640 0.000 0.000 0.198 176 D C 1.895 178.223 176.300 0.046 0.000 0.982 176 D CA 1.319 55.336 54.000 0.029 0.000 0.828 176 D CB -0.150 40.671 40.800 0.036 0.000 0.967 176 D HN 0.484 nan 8.370 nan 0.000 0.464 177 H N 1.346 120.388 119.070 -0.046 0.000 2.352 177 H HA -0.041 4.515 4.556 0.000 0.000 0.299 177 H C 1.857 177.144 175.328 -0.069 0.000 1.097 177 H CA 2.008 58.022 56.048 -0.056 0.000 1.311 177 H CB -0.226 29.498 29.762 -0.063 0.000 1.377 177 H HN 0.053 nan 8.280 nan 0.000 0.504 178 A N 0.734 123.469 122.820 -0.142 0.000 1.858 178 A HA -0.118 4.202 4.320 0.000 0.000 0.216 178 A C 2.679 180.154 177.584 -0.182 0.000 1.190 178 A CA 1.610 53.516 52.037 -0.218 0.000 0.617 178 A CB -1.092 17.828 19.000 -0.132 0.000 0.827 178 A HN 0.468 nan 8.150 nan 0.000 0.443 179 L N -0.303 120.859 121.223 -0.102 0.000 2.043 179 L HA -0.260 4.080 4.340 0.000 0.000 0.212 179 L C 2.242 179.063 176.870 -0.082 0.000 1.075 179 L CA 1.655 56.451 54.840 -0.073 0.000 0.752 179 L CB -0.769 41.270 42.059 -0.032 0.000 0.891 179 L HN 0.418 nan 8.230 nan 0.000 0.432 180 D N 0.220 120.569 120.400 -0.085 0.000 2.092 180 D HA -0.186 4.454 4.640 0.000 0.000 0.193 180 D C 2.256 178.491 176.300 -0.109 0.000 0.994 180 D CA 1.454 55.411 54.000 -0.073 0.000 0.828 180 D CB -0.150 40.627 40.800 -0.039 0.000 0.963 180 D HN 0.339 nan 8.370 nan 0.000 0.450 181 I N 0.985 121.439 120.570 -0.192 0.000 2.091 181 I HA -0.286 3.884 4.170 0.000 0.000 0.239 181 I C 2.612 178.637 176.117 -0.153 0.000 1.061 181 I CA 0.894 62.071 61.300 -0.205 0.000 1.317 181 I CB -0.581 37.220 38.000 -0.332 0.000 1.031 181 I HN -0.110 nan 8.210 nan 0.000 0.401 182 V N 0.913 120.730 119.914 -0.162 0.000 2.220 182 V HA -0.316 3.804 4.120 0.000 0.000 0.250 182 V C 2.568 178.614 176.094 -0.081 0.000 1.056 182 V CA 2.119 64.342 62.300 -0.129 0.000 1.016 182 V CB -0.861 30.883 31.823 -0.131 0.000 0.639 182 V HN 0.432 nan 8.190 nan 0.000 0.446 183 E N 0.280 120.443 120.200 -0.062 0.000 2.086 183 E HA -0.269 4.081 4.350 0.000 0.000 0.205 183 E C 1.923 178.498 176.600 -0.041 0.000 1.027 183 E CA 1.836 58.213 56.400 -0.038 0.000 0.830 183 E CB -0.832 28.852 29.700 -0.027 0.000 0.751 183 E HN 0.684 nan 8.360 nan 0.000 0.456 184 D N -0.675 119.700 120.400 -0.041 0.000 2.205 184 D HA -0.183 4.457 4.640 0.000 0.000 0.190 184 D C 1.659 177.941 176.300 -0.030 0.000 1.002 184 D CA 2.268 56.250 54.000 -0.029 0.000 0.848 184 D CB -0.152 40.633 40.800 -0.025 0.000 0.975 184 D HN 0.462 nan 8.370 nan 0.000 0.449 185 G N -2.906 105.877 108.800 -0.029 0.000 4.469 185 G HA2 0.267 4.227 3.960 0.000 0.000 0.183 185 G HA3 0.267 4.227 3.960 0.000 0.000 0.183 185 G C 0.984 175.887 174.900 0.005 0.000 0.797 185 G CA 0.563 45.651 45.100 -0.019 0.000 0.770 185 G HN 0.624 nan 8.290 nan 0.000 0.484 186 G N 0.305 109.095 108.800 -0.016 0.000 2.176 186 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 186 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 186 G C 0.164 175.116 174.900 0.087 0.000 0.979 186 G CA 0.826 45.910 45.100 -0.028 0.000 0.641 186 G HN 0.929 nan 8.290 nan 0.000 0.530 187 E N 1.899 122.166 120.200 0.111 0.000 2.415 187 E HA 0.336 4.686 4.350 0.000 0.000 0.260 187 E C 0.642 177.394 176.600 0.253 0.000 1.016 187 E CA -0.075 56.431 56.400 0.176 0.000 0.924 187 E CB 0.125 29.879 29.700 0.090 0.000 0.961 187 E HN 0.665 nan 8.360 nan 0.000 0.459 188 H N 1.631 120.739 119.070 0.063 0.000 2.946 188 H HA 0.798 5.354 4.556 0.000 0.000 0.365 188 H C -1.413 174.008 175.328 0.156 0.000 1.197 188 H CA -1.126 54.973 56.048 0.084 0.000 1.131 188 H CB 1.062 30.878 29.762 0.091 0.000 1.849 188 H HN 0.419 nan 8.280 nan 0.000 0.555 189 A N 0.979 123.792 122.820 -0.012 0.000 2.485 189 A HA 0.455 4.775 4.320 0.000 0.000 0.292 189 A C 1.171 178.287 177.584 -0.781 0.000 1.147 189 A CA -0.482 51.391 52.037 -0.274 0.000 0.750 189 A CB 1.708 20.616 19.000 -0.153 0.000 1.331 189 A HN 0.789 nan 8.150 nan 0.000 0.419 190 M N 0.953 119.858 119.600 -1.159 0.000 2.106 190 M HA -0.197 4.283 4.480 0.000 0.000 0.259 190 M C 1.409 177.449 176.300 -0.432 0.000 1.068 190 M CA 2.328 56.996 55.300 -1.054 0.000 1.100 190 M CB -0.490 31.698 32.600 -0.686 0.000 1.351 190 M HN 0.793 nan 8.290 nan 0.000 0.404 191 N N 0.712 119.225 118.700 -0.311 0.000 2.094 191 N HA -0.194 4.546 4.740 0.000 0.000 0.191 191 N C 1.183 176.610 175.510 -0.139 0.000 1.023 191 N CA 1.923 54.865 53.050 -0.180 0.000 0.857 191 N CB -0.868 37.532 38.487 -0.146 0.000 1.013 191 N HN 0.524 nan 8.380 nan 0.000 0.426 192 D N 0.465 120.782 120.400 -0.138 0.000 2.263 192 D HA -0.047 4.593 4.640 0.000 0.000 0.208 192 D C 1.873 178.113 176.300 -0.099 0.000 0.971 192 D CA 0.662 54.615 54.000 -0.079 0.000 0.867 192 D CB 0.160 40.951 40.800 -0.016 0.000 0.929 192 D HN 0.439 nan 8.370 nan 0.000 0.492 193 I N -1.691 118.788 120.570 -0.153 0.000 3.565 193 I HA 0.047 4.217 4.170 0.000 0.000 0.287 193 I C 0.226 176.058 176.117 -0.474 0.000 1.193 193 I CA 0.165 61.295 61.300 -0.282 0.000 1.402 193 I CB 0.397 38.255 38.000 -0.237 0.000 1.284 193 I HN -0.241 nan 8.210 nan 0.000 0.454 194 F N 0.663 120.513 119.950 -0.167 0.000 2.556 194 F HA 0.605 5.132 4.527 0.000 0.000 0.327 194 F C 0.154 175.860 175.800 -0.156 0.000 1.059 194 F CA -0.844 57.066 58.000 -0.150 0.000 0.953 194 F CB 1.363 40.249 39.000 -0.190 0.000 1.227 194 F HN -0.213 nan 8.300 nan 0.000 0.478 195 R N 1.325 121.870 120.500 0.074 0.000 2.561 195 R HA 0.792 5.132 4.340 0.000 0.000 0.297 195 R C -1.183 175.104 176.300 -0.022 0.000 0.969 195 R CA -0.701 55.394 56.100 -0.009 0.000 0.879 195 R CB 1.547 31.830 30.300 -0.029 0.000 1.178 195 R HN 0.829 nan 8.270 nan 0.000 0.445 196 A N 2.437 125.223 122.820 -0.056 0.000 2.584 196 A HA 0.375 4.695 4.320 0.000 0.000 0.239 196 A C 1.285 178.824 177.584 -0.076 0.000 1.043 196 A CA 1.188 53.182 52.037 -0.072 0.000 0.756 196 A CB -0.671 18.288 19.000 -0.068 0.000 0.963 196 A HN 1.543 nan 8.150 nan 0.000 0.511 197 G N 1.764 110.496 108.800 -0.113 0.000 2.218 197 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 197 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 197 G C 0.055 174.805 174.900 -0.249 0.000 0.994 197 G CA 0.305 45.310 45.100 -0.159 0.000 0.637 197 G HN 0.843 nan 8.290 nan 0.000 0.505 198 E N -0.591 119.509 120.200 -0.166 0.000 2.314 198 E HA 0.569 4.919 4.350 0.000 0.000 0.262 198 E C -0.713 175.753 176.600 -0.223 0.000 1.093 198 E CA -0.698 55.627 56.400 -0.124 0.000 0.908 198 E CB 0.768 30.503 29.700 0.058 0.000 1.091 198 E HN 0.318 nan 8.360 nan 0.000 0.425 199 Y N 0.076 120.439 120.300 0.105 0.000 2.320 199 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 199 Y C 0.165 176.160 175.900 0.159 0.000 1.055 199 Y CA -0.617 57.546 58.100 0.104 0.000 1.143 199 Y CB 1.675 40.181 38.460 0.077 0.000 1.193 199 Y HN 0.447 nan 8.280 nan 0.000 0.477 200 A N 2.372 125.368 122.820 0.292 0.000 2.413 200 A HA 0.635 4.955 4.320 0.000 0.000 0.307 200 A C -1.473 176.252 177.584 0.235 0.000 1.087 200 A CA -0.959 51.250 52.037 0.288 0.000 0.750 200 A CB 1.056 20.168 19.000 0.186 0.000 1.296 200 A HN 0.636 nan 8.150 nan 0.000 0.423 201 D N 1.107 121.636 120.400 0.215 0.000 2.232 201 D HA 0.468 5.109 4.640 0.000 0.000 0.242 201 D C -0.596 175.824 176.300 0.200 0.000 1.093 201 D CA 0.087 54.193 54.000 0.177 0.000 0.845 201 D CB 1.747 42.637 40.800 0.150 0.000 1.124 201 D HN 0.157 nan 8.370 nan 0.000 0.467 202 V N 1.429 121.399 119.914 0.094 0.000 2.435 202 V HA 0.708 4.828 4.120 0.000 0.000 0.290 202 V C 0.289 176.339 176.094 -0.074 0.000 1.030 202 V CA -0.738 61.523 62.300 -0.066 0.000 0.881 202 V CB 1.431 33.141 31.823 -0.188 0.000 0.983 202 V HN 0.687 nan 8.190 nan 0.000 0.445 203 A N 3.267 125.974 122.820 -0.189 0.000 2.356 203 A HA 1.054 5.374 4.320 0.000 0.000 0.323 203 A C 0.117 177.505 177.584 -0.327 0.000 1.119 203 A CA -0.058 51.789 52.037 -0.316 0.000 0.790 203 A CB 1.917 20.487 19.000 -0.718 0.000 1.273 203 A HN 1.454 nan 8.150 nan 0.000 0.452 204 G N -1.165 107.473 108.800 -0.270 0.000 2.466 204 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 204 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 204 G C -1.760 173.017 174.900 -0.205 0.000 1.460 204 G CA -0.428 44.529 45.100 -0.239 0.000 0.791 204 G HN 1.066 nan 8.290 nan 0.000 0.505 205 V N 2.123 121.909 119.914 -0.213 0.000 2.368 205 V HA 0.452 4.572 4.120 0.000 0.000 0.266 205 V C 1.300 177.287 176.094 -0.177 0.000 1.045 205 V CA 0.055 62.198 62.300 -0.262 0.000 0.899 205 V CB 0.531 32.097 31.823 -0.429 0.000 1.006 205 V HN 1.152 nan 8.190 nan 0.000 0.470 206 T N 3.183 117.657 114.554 -0.134 0.000 2.716 206 T HA 0.109 4.459 4.350 0.000 0.000 0.335 206 T C 0.177 174.864 174.700 -0.022 0.000 1.081 206 T CA -0.427 61.631 62.100 -0.070 0.000 1.073 206 T CB 0.222 69.065 68.868 -0.042 0.000 0.993 206 T HN 0.590 nan 8.240 nan 0.000 0.547 207 K N 0.939 121.334 120.400 -0.007 0.000 2.412 207 K HA 0.379 4.699 4.320 0.000 0.000 0.281 207 K C 0.841 177.453 176.600 0.021 0.000 1.027 207 K CA -0.144 56.155 56.287 0.020 0.000 0.989 207 K CB 0.335 32.835 32.500 -0.001 0.000 0.935 207 K HN 0.793 nan 8.250 nan 0.000 0.475 208 G N 2.042 110.870 108.800 0.046 0.000 2.390 208 G HA2 0.131 4.091 3.960 0.000 0.000 0.270 208 G HA3 0.131 4.091 3.960 0.000 0.000 0.270 208 G C -0.116 174.758 174.900 -0.043 0.000 1.211 208 G CA -0.520 44.577 45.100 -0.006 0.000 0.842 208 G HN 0.607 nan 8.290 nan 0.000 0.519 209 K N 1.529 121.897 120.400 -0.053 0.000 2.469 209 K HA 0.342 4.662 4.320 0.000 0.000 0.204 209 K C 1.342 177.915 176.600 -0.044 0.000 1.047 209 K CA 0.147 56.408 56.287 -0.043 0.000 1.072 209 K CB 0.979 33.458 32.500 -0.034 0.000 0.863 209 K HN 0.932 nan 8.250 nan 0.000 0.530 210 G N 1.853 110.617 108.800 -0.061 0.000 2.574 210 G HA2 -0.365 3.595 3.960 0.000 0.000 0.282 210 G HA3 -0.365 3.595 3.960 0.000 0.000 0.282 210 G C 0.050 174.934 174.900 -0.027 0.000 1.257 210 G CA 0.145 45.214 45.100 -0.052 0.000 0.956 210 G HN 0.325 nan 8.290 nan 0.000 0.560 211 T N -1.177 113.369 114.554 -0.013 0.000 2.869 211 T HA 0.653 5.003 4.350 0.000 0.000 0.295 211 T C -0.184 174.521 174.700 0.009 0.000 0.987 211 T CA 0.084 62.188 62.100 0.007 0.000 1.109 211 T CB 1.811 70.687 68.868 0.014 0.000 0.932 211 T HN 0.782 nan 8.240 nan 0.000 0.518 212 Q N 1.166 120.978 119.800 0.021 0.000 2.456 212 Q HA 0.558 4.898 4.340 0.000 0.000 0.284 212 Q C 0.199 176.229 176.000 0.050 0.000 1.061 212 Q CA -0.817 54.998 55.803 0.022 0.000 0.799 212 Q CB 2.222 30.961 28.738 0.002 0.000 1.445 212 Q HN 1.001 nan 8.270 nan 0.000 0.411 213 G N 0.664 109.497 108.800 0.055 0.000 2.616 213 G HA2 0.331 4.291 3.960 0.000 0.000 0.268 213 G HA3 0.331 4.291 3.960 0.000 0.000 0.268 213 G C -1.821 173.157 174.900 0.131 0.000 1.213 213 G CA -0.967 44.185 45.100 0.087 0.000 0.926 213 G HN 0.308 nan 8.290 nan 0.000 0.523 214 P HA -0.095 nan 4.420 nan 0.000 0.216 214 P C 2.103 179.534 177.300 0.218 0.000 1.150 214 P CA 0.497 63.768 63.100 0.286 0.000 0.837 214 P CB 0.081 31.897 31.700 0.194 0.000 0.786 215 V N 0.678 120.671 119.914 0.132 0.000 2.255 215 V HA -0.290 3.830 4.120 0.000 0.000 0.247 215 V C 2.533 178.672 176.094 0.075 0.000 1.051 215 V CA 2.229 64.587 62.300 0.097 0.000 1.018 215 V CB -1.027 30.838 31.823 0.070 0.000 0.641 215 V HN 0.173 nan 8.190 nan 0.000 0.445 216 K N -0.174 120.257 120.400 0.051 0.000 2.076 216 K HA -0.125 4.195 4.320 0.000 0.000 0.204 216 K C 2.427 179.008 176.600 -0.031 0.000 1.051 216 K CA 1.089 57.383 56.287 0.011 0.000 0.949 216 K CB -0.110 32.391 32.500 0.003 0.000 0.726 216 K HN 0.256 nan 8.250 nan 0.000 0.443 217 R N -0.929 119.549 120.500 -0.036 0.000 2.115 217 R HA -0.110 4.230 4.340 0.000 0.000 0.226 217 R C 0.743 176.782 176.300 -0.435 0.000 1.100 217 R CA 1.650 57.616 56.100 -0.223 0.000 0.980 217 R CB 0.040 30.228 30.300 -0.187 0.000 0.875 217 R HN 0.316 nan 8.270 nan 0.000 0.445 218 W N -1.547 119.754 121.300 0.002 0.000 2.725 218 W HA 0.360 5.020 4.660 0.000 0.000 0.336 218 W C 0.642 177.159 176.519 -0.004 0.000 1.012 218 W CA 0.260 57.603 57.345 -0.003 0.000 1.566 218 W CB 0.940 30.402 29.460 0.004 0.000 1.068 218 W HN 0.231 nan 8.180 nan 0.000 0.546 219 G N 1.843 110.744 108.800 0.170 0.000 2.212 219 G HA2 -0.184 3.776 3.960 0.000 0.000 0.255 219 G HA3 -0.184 3.776 3.960 0.000 0.000 0.255 219 G C -0.026 174.942 174.900 0.114 0.000 1.062 219 G CA 0.004 45.169 45.100 0.109 0.000 0.815 219 G HN 0.397 nan 8.290 nan 0.000 0.497 220 V N -2.888 117.104 119.914 0.130 0.000 3.083 220 V HA 0.705 4.825 4.120 0.000 0.000 0.306 220 V C 0.866 177.001 176.094 0.068 0.000 1.077 220 V CA -0.877 61.478 62.300 0.091 0.000 1.073 220 V CB 1.131 33.005 31.823 0.085 0.000 1.081 220 V HN 0.472 nan 8.190 nan 0.000 0.474 221 Q N 1.073 120.903 119.800 0.051 0.000 2.584 221 Q HA 0.337 4.677 4.340 0.000 0.000 0.218 221 Q C -0.513 175.519 176.000 0.054 0.000 1.079 221 Q CA -0.249 55.582 55.803 0.047 0.000 1.008 221 Q CB 0.538 29.299 28.738 0.038 0.000 1.267 221 Q HN 0.704 nan 8.270 nan 0.000 0.586 222 K N 0.981 121.414 120.400 0.055 0.000 2.156 222 K HA 0.363 4.683 4.320 0.000 0.000 0.250 222 K C -0.369 176.276 176.600 0.073 0.000 0.955 222 K CA -0.857 55.469 56.287 0.065 0.000 0.855 222 K CB 1.227 33.763 32.500 0.059 0.000 1.101 222 K HN 0.346 nan 8.250 nan 0.000 0.434 223 R N 1.878 122.434 120.500 0.094 0.000 2.640 223 R HA 0.042 4.382 4.340 0.000 0.000 0.270 223 R C 0.091 176.465 176.300 0.123 0.000 1.024 223 R CA 0.313 56.483 56.100 0.118 0.000 1.085 223 R CB 0.164 30.563 30.300 0.166 0.000 0.963 223 R HN 0.324 nan 8.270 nan 0.000 0.426 224 K N 0.950 121.440 120.400 0.151 0.000 2.221 224 K HA 0.384 4.704 4.320 0.000 0.000 0.243 224 K C 0.811 177.461 176.600 0.085 0.000 0.968 224 K CA -0.034 56.321 56.287 0.113 0.000 0.846 224 K CB 1.738 34.296 32.500 0.098 0.000 1.141 224 K HN 0.768 nan 8.250 nan 0.000 0.434 225 G N 2.161 110.976 108.800 0.024 0.000 2.634 225 G HA2 -0.427 3.533 3.960 0.000 0.000 0.309 225 G HA3 -0.427 3.533 3.960 0.000 0.000 0.309 225 G C 1.007 175.858 174.900 -0.081 0.000 1.265 225 G CA 0.967 46.043 45.100 -0.040 0.000 0.998 225 G HN 0.672 nan 8.290 nan 0.000 0.551 226 K N -0.131 120.147 120.400 -0.204 0.000 2.147 226 K HA -0.128 4.192 4.320 0.000 0.000 0.205 226 K C 2.191 178.707 176.600 -0.140 0.000 1.049 226 K CA 1.690 57.862 56.287 -0.192 0.000 0.936 226 K CB -0.269 32.082 32.500 -0.248 0.000 0.722 226 K HN 0.648 nan 8.250 nan 0.000 0.446 227 H N -0.681 118.412 119.070 0.039 0.000 2.560 227 H HA -0.026 4.530 4.556 0.000 0.000 0.283 227 H C 1.420 176.805 175.328 0.095 0.000 1.028 227 H CA 1.056 57.135 56.048 0.052 0.000 1.221 227 H CB 0.087 29.861 29.762 0.020 0.000 1.363 227 H HN 0.308 nan 8.280 nan 0.000 0.594 228 A N 0.520 123.428 122.820 0.147 0.000 2.238 228 A HA 0.084 4.404 4.320 0.000 0.000 0.210 228 A C 2.139 179.787 177.584 0.108 0.000 1.179 228 A CA -0.016 52.099 52.037 0.129 0.000 0.827 228 A CB 0.186 19.237 19.000 0.085 0.000 0.856 228 A HN 0.202 nan 8.150 nan 0.000 0.488 229 R N -0.816 119.744 120.500 0.099 0.000 2.365 229 R HA 0.088 4.429 4.340 0.000 0.000 0.223 229 R C 0.944 177.309 176.300 0.108 0.000 0.899 229 R CA 0.020 56.166 56.100 0.077 0.000 1.059 229 R CB 0.242 30.568 30.300 0.043 0.000 1.086 229 R HN 0.326 nan 8.270 nan 0.000 0.522 230 Q N -0.348 119.568 119.800 0.194 0.000 2.435 230 Q HA 0.118 4.458 4.340 0.000 0.000 0.207 230 Q C 1.126 177.297 176.000 0.286 0.000 0.956 230 Q CA 1.098 57.068 55.803 0.277 0.000 0.917 230 Q CB 0.856 29.815 28.738 0.369 0.000 0.997 230 Q HN 0.510 nan 8.270 nan 0.000 0.497 231 G N -1.502 107.396 108.800 0.163 0.000 2.273 231 G HA2 -0.106 3.854 3.960 0.000 0.000 0.162 231 G HA3 -0.106 3.854 3.960 0.000 0.000 0.162 231 G C -0.705 173.929 174.900 -0.444 0.000 1.006 231 G CA -0.723 44.220 45.100 -0.262 0.000 0.704 231 G HN 0.116 nan 8.290 nan 0.000 0.487 232 W N 0.414 121.729 121.300 0.026 0.000 2.647 232 W HA 0.594 5.254 4.660 0.000 0.000 0.328 232 W C 0.466 177.004 176.519 0.032 0.000 1.018 232 W CA -0.751 56.609 57.345 0.024 0.000 1.245 232 W CB 1.227 30.700 29.460 0.022 0.000 1.356 232 W HN 0.062 nan 8.180 nan 0.000 0.443 233 R N 0.921 121.528 120.500 0.179 0.000 2.215 233 R HA 0.167 4.507 4.340 0.000 0.000 0.190 233 R C 0.848 177.216 176.300 0.114 0.000 0.968 233 R CA 0.327 56.503 56.100 0.127 0.000 1.122 233 R CB 0.559 30.901 30.300 0.069 0.000 1.151 233 R HN 0.195 nan 8.270 nan 0.000 0.582 234 R N 1.288 121.848 120.500 0.101 0.000 2.989 234 R HA 0.334 4.674 4.340 0.000 0.000 0.340 234 R C -0.678 175.684 176.300 0.104 0.000 1.205 234 R CA -0.161 55.992 56.100 0.089 0.000 1.235 234 R CB 0.940 31.279 30.300 0.065 0.000 1.394 234 R HN -0.118 nan 8.270 nan 0.000 0.598 235 R N 1.321 121.904 120.500 0.138 0.000 2.628 235 R HA 0.409 4.749 4.340 0.000 0.000 0.288 235 R C 0.326 176.688 176.300 0.103 0.000 0.980 235 R CA -0.831 55.356 56.100 0.146 0.000 0.891 235 R CB 2.156 32.610 30.300 0.256 0.000 1.188 235 R HN 0.206 nan 8.270 nan 0.000 0.450 236 I N -0.767 119.840 120.570 0.061 0.000 3.060 236 I HA 0.195 4.365 4.170 0.000 0.000 0.285 236 I C 1.299 177.402 176.117 -0.024 0.000 1.190 236 I CA 0.049 61.356 61.300 0.013 0.000 1.363 236 I CB 0.639 38.635 38.000 -0.008 0.000 1.396 236 I HN 0.702 nan 8.210 nan 0.000 0.607 237 G N 3.489 112.254 108.800 -0.058 0.000 2.514 237 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 237 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 237 G C 0.494 175.332 174.900 -0.104 0.000 1.198 237 G CA 1.146 46.183 45.100 -0.105 0.000 0.780 237 G HN 1.015 nan 8.290 nan 0.000 0.565 238 N N -1.640 117.014 118.700 -0.076 0.000 2.823 238 N HA 0.193 4.933 4.740 0.000 0.000 0.251 238 N C -0.002 175.473 175.510 -0.057 0.000 1.392 238 N CA -0.716 52.292 53.050 -0.070 0.000 0.864 238 N CB 0.960 39.402 38.487 -0.076 0.000 1.481 238 N HN 0.008 nan 8.380 nan 0.000 0.508 239 L N -0.108 121.083 121.223 -0.053 0.000 2.612 239 L HA 0.357 4.697 4.340 0.000 0.000 0.230 239 L C 1.037 177.876 176.870 -0.051 0.000 1.140 239 L CA 0.423 55.232 54.840 -0.051 0.000 0.896 239 L CB -0.830 41.203 42.059 -0.043 0.000 1.065 239 L HN 0.933 nan 8.230 nan 0.000 0.447 240 G N -0.125 108.647 108.800 -0.046 0.000 2.359 240 G HA2 0.073 4.033 3.960 0.000 0.000 0.314 240 G HA3 0.073 4.033 3.960 0.000 0.000 0.314 240 G C -3.064 171.828 174.900 -0.012 0.000 1.364 240 G CA -0.948 44.134 45.100 -0.031 0.000 0.978 240 G HN -0.171 nan 8.290 nan 0.000 0.615 241 P HA 0.148 nan 4.420 nan 0.000 0.276 241 P C 0.533 177.907 177.300 0.123 0.000 1.261 241 P CA -0.497 62.643 63.100 0.067 0.000 0.800 241 P CB 0.930 32.668 31.700 0.063 0.000 1.066 242 W N 0.959 122.244 121.300 -0.026 0.000 2.338 242 W HA -0.073 4.587 4.660 0.000 0.000 0.304 242 W C -0.250 176.258 176.519 -0.018 0.000 1.212 242 W CA 1.378 58.710 57.345 -0.021 0.000 1.264 242 W CB -0.373 29.075 29.460 -0.019 0.000 1.142 242 W HN 0.308 nan 8.180 nan 0.000 0.512 243 N N 0.435 119.310 118.700 0.291 0.000 2.249 243 N HA 0.214 4.954 4.740 0.000 0.000 0.296 243 N C -2.583 172.977 175.510 0.083 0.000 1.051 243 N CA -1.168 51.978 53.050 0.161 0.000 0.815 243 N CB 1.918 40.466 38.487 0.102 0.000 1.487 243 N HN -0.200 nan 8.380 nan 0.000 0.475 244 P HA 0.083 nan 4.420 nan 0.000 0.271 244 P C -0.205 177.133 177.300 0.065 0.000 1.216 244 P CA -0.211 62.923 63.100 0.056 0.000 0.771 244 P CB 0.395 32.113 31.700 0.030 0.000 0.864 245 S N 4.129 119.877 115.700 0.080 0.000 4.175 245 S HA 0.239 4.709 4.470 0.000 0.000 0.193 245 S C 0.533 175.146 174.600 0.021 0.000 1.373 245 S CA -0.688 57.548 58.200 0.060 0.000 0.908 245 S CB -0.867 62.387 63.200 0.089 0.000 1.547 245 S HN 0.664 nan 8.310 nan 0.000 0.440 246 R N -1.374 119.132 120.500 0.009 0.000 2.664 246 R HA 0.505 4.845 4.340 0.000 0.000 0.266 246 R C -2.042 174.251 176.300 -0.010 0.000 1.046 246 R CA -1.064 55.035 56.100 -0.002 0.000 0.885 246 R CB 0.631 30.933 30.300 0.004 0.000 1.254 246 R HN 0.074 nan 8.270 nan 0.000 0.465 247 V N 2.634 122.537 119.914 -0.017 0.000 2.461 247 V HA 0.335 4.455 4.120 0.000 0.000 0.275 247 V C 0.712 176.791 176.094 -0.026 0.000 1.047 247 V CA -0.482 61.803 62.300 -0.026 0.000 0.955 247 V CB 1.056 32.861 31.823 -0.029 0.000 0.988 247 V HN 0.566 nan 8.190 nan 0.000 0.471 248 R N 2.503 122.982 120.500 -0.035 0.000 2.582 248 R HA 0.147 4.487 4.340 0.000 0.000 0.271 248 R C 1.459 177.727 176.300 -0.053 0.000 1.078 248 R CA 0.363 56.441 56.100 -0.037 0.000 1.127 248 R CB 0.811 31.087 30.300 -0.041 0.000 1.038 248 R HN 0.898 nan 8.270 nan 0.000 0.500 249 S N -0.501 115.173 115.700 -0.044 0.000 2.555 249 S HA -0.107 4.363 4.470 0.000 0.000 0.230 249 S C 1.548 176.089 174.600 -0.098 0.000 0.978 249 S CA 1.121 59.292 58.200 -0.048 0.000 0.934 249 S CB -0.189 63.002 63.200 -0.015 0.000 0.766 249 S HN 0.807 nan 8.310 nan 0.000 0.533 250 T N -0.118 114.368 114.554 -0.113 0.000 3.067 250 T HA 0.156 4.506 4.350 0.000 0.000 0.261 250 T C 0.748 175.283 174.700 -0.276 0.000 1.110 250 T CA 0.330 62.328 62.100 -0.170 0.000 1.113 250 T CB -0.758 68.044 68.868 -0.111 0.000 0.917 250 T HN 0.464 nan 8.240 nan 0.000 0.499 251 V N 3.365 123.138 119.914 -0.235 0.000 2.555 251 V HA 0.396 4.516 4.120 0.000 0.000 0.286 251 V C -2.451 173.390 176.094 -0.422 0.000 1.044 251 V CA -2.464 59.676 62.300 -0.266 0.000 1.026 251 V CB 0.566 32.295 31.823 -0.157 0.000 0.981 251 V HN 0.159 nan 8.190 nan 0.000 0.480 252 P HA 0.188 nan 4.420 nan 0.000 0.265 252 P C -0.841 176.264 177.300 -0.325 0.000 1.222 252 P CA 0.367 62.963 63.100 -0.840 0.000 0.767 252 P CB 0.436 31.797 31.700 -0.565 0.000 0.801 253 Q N 0.684 120.393 119.800 -0.151 0.000 2.495 253 Q HA 0.244 4.584 4.340 0.000 0.000 0.287 253 Q C -0.126 176.033 176.000 0.265 0.000 1.078 253 Q CA -1.015 54.837 55.803 0.082 0.000 0.793 253 Q CB 2.068 30.829 28.738 0.039 0.000 1.459 253 Q HN 0.476 nan 8.270 nan 0.000 0.422 254 Q N 0.302 120.209 119.800 0.178 0.000 2.540 254 Q HA 0.338 4.678 4.340 0.000 0.000 0.256 254 Q C -0.319 175.776 176.000 0.159 0.000 1.084 254 Q CA 1.220 57.119 55.803 0.160 0.000 0.956 254 Q CB 0.449 29.246 28.738 0.099 0.000 1.303 254 Q HN 0.819 nan 8.270 nan 0.000 0.509 255 G N 1.366 110.239 108.800 0.121 0.000 2.352 255 G HA2 -0.057 3.903 3.960 0.000 0.000 0.283 255 G HA3 -0.057 3.903 3.960 0.000 0.000 0.283 255 G C -1.541 173.406 174.900 0.078 0.000 1.308 255 G CA -0.822 44.342 45.100 0.106 0.000 0.892 255 G HN 0.537 nan 8.290 nan 0.000 0.504 256 Q N 1.033 120.884 119.800 0.085 0.000 2.289 256 Q HA 0.440 4.780 4.340 0.000 0.000 0.273 256 Q C 0.221 176.281 176.000 0.100 0.000 1.029 256 Q CA 0.836 56.682 55.803 0.071 0.000 0.896 256 Q CB 0.710 29.501 28.738 0.088 0.000 1.182 256 Q HN 0.945 nan 8.270 nan 0.000 0.385 257 T N -0.067 114.508 114.554 0.036 0.000 2.879 257 T HA 0.733 5.083 4.350 0.000 0.000 0.290 257 T C 0.067 174.750 174.700 -0.028 0.000 0.993 257 T CA 0.133 62.271 62.100 0.064 0.000 0.975 257 T CB 1.649 70.502 68.868 -0.024 0.000 0.981 257 T HN 0.813 nan 8.240 nan 0.000 0.439 258 G N 2.074 110.846 108.800 -0.046 0.000 2.661 258 G HA2 0.218 4.178 3.960 0.000 0.000 0.685 258 G HA3 0.218 4.178 3.960 0.000 0.000 0.685 258 G C -0.364 174.208 174.900 -0.546 0.000 1.298 258 G CA -0.042 44.938 45.100 -0.201 0.000 0.855 258 G HN 2.101 nan 8.290 nan 0.000 0.560 259 Y N -0.066 119.988 120.300 -0.410 0.000 3.234 259 Y HA -0.216 4.334 4.550 0.000 0.000 0.207 259 Y C 0.525 176.183 175.900 -0.403 0.000 1.316 259 Y CA 1.840 59.739 58.100 -0.336 0.000 1.309 259 Y CB -1.758 36.547 38.460 -0.258 0.000 1.408 259 Y HN 0.961 nan 8.280 nan 0.000 0.544 260 H N -0.709 118.274 119.070 -0.145 0.000 2.771 260 H HA 0.512 5.068 4.556 0.000 0.000 0.367 260 H C -0.196 175.019 175.328 -0.189 0.000 1.172 260 H CA -0.668 55.291 56.048 -0.148 0.000 1.186 260 H CB 1.050 30.767 29.762 -0.075 0.000 1.790 260 H HN 0.366 nan 8.280 nan 0.000 0.556 261 Q N 1.835 121.619 119.800 -0.027 0.000 2.261 261 Q HA 0.318 4.658 4.340 0.000 0.000 0.252 261 Q C -0.771 175.209 176.000 -0.034 0.000 0.915 261 Q CA -0.787 54.959 55.803 -0.096 0.000 0.915 261 Q CB 0.614 29.276 28.738 -0.126 0.000 1.204 261 Q HN 0.447 nan 8.270 nan 0.000 0.421 262 R N 2.364 122.823 120.500 -0.068 0.000 2.621 262 R HA 0.406 4.746 4.340 0.000 0.000 0.284 262 R C -1.331 174.933 176.300 -0.060 0.000 0.998 262 R CA -0.639 55.451 56.100 -0.017 0.000 0.895 262 R CB 2.309 32.598 30.300 -0.018 0.000 1.195 262 R HN 0.633 nan 8.270 nan 0.000 0.450 263 T N 2.006 116.554 114.554 -0.010 0.000 2.963 263 T HA 0.201 4.551 4.350 0.000 0.000 0.343 263 T C -0.249 174.474 174.700 0.037 0.000 1.146 263 T CA -0.440 61.655 62.100 -0.008 0.000 1.016 263 T CB 0.751 69.626 68.868 0.011 0.000 1.046 263 T HN 0.341 nan 8.240 nan 0.000 0.496 264 E N 3.481 123.695 120.200 0.023 0.000 2.152 264 E HA 0.347 4.697 4.350 0.000 0.000 0.285 264 E C -0.393 176.242 176.600 0.057 0.000 1.043 264 E CA -0.637 55.784 56.400 0.034 0.000 0.839 264 E CB 0.303 30.008 29.700 0.008 0.000 1.069 264 E HN 0.288 nan 8.360 nan 0.000 0.399 265 L N 3.897 125.155 121.223 0.058 0.000 2.466 265 L HA 0.149 4.489 4.340 0.000 0.000 0.257 265 L C 0.386 177.298 176.870 0.069 0.000 1.189 265 L CA 0.057 54.935 54.840 0.062 0.000 0.813 265 L CB 0.192 42.274 42.059 0.038 0.000 1.118 265 L HN 0.633 nan 8.230 nan 0.000 0.471 266 N N 0.708 119.457 118.700 0.081 0.000 2.689 266 N HA -0.202 4.538 4.740 0.000 0.000 0.263 266 N C -0.723 174.921 175.510 0.223 0.000 0.987 266 N CA 0.712 53.825 53.050 0.105 0.000 0.782 266 N CB -0.835 37.604 38.487 -0.081 0.000 0.903 266 N HN 0.401 nan 8.380 nan 0.000 0.547 267 K N 1.136 121.679 120.400 0.239 0.000 2.248 267 K HA 0.192 4.512 4.320 0.000 0.000 0.281 267 K C 0.783 177.523 176.600 0.233 0.000 1.054 267 K CA -0.399 56.014 56.287 0.210 0.000 0.903 267 K CB 1.595 34.179 32.500 0.140 0.000 1.077 267 K HN 0.272 nan 8.250 nan 0.000 0.474 268 R N 4.031 124.646 120.500 0.192 0.000 2.347 268 R HA 0.167 4.507 4.340 0.000 0.000 0.304 268 R C -0.305 175.954 176.300 -0.068 0.000 1.072 268 R CA -0.363 55.694 56.100 -0.071 0.000 0.980 268 R CB 0.331 30.555 30.300 -0.128 0.000 0.986 268 R HN 0.501 nan 8.270 nan 0.000 0.448 269 L N 6.874 128.021 121.223 -0.125 0.000 2.325 269 L HA 0.090 4.430 4.340 0.000 0.000 0.284 269 L C 1.279 178.092 176.870 -0.096 0.000 1.089 269 L CA -0.519 54.259 54.840 -0.103 0.000 0.836 269 L CB 0.892 42.864 42.059 -0.145 0.000 1.184 269 L HN 0.715 nan 8.230 nan 0.000 0.444 270 I N 1.264 121.803 120.570 -0.051 0.000 2.406 270 I HA 0.014 4.184 4.170 0.000 0.000 0.249 270 I C 0.542 176.644 176.117 -0.025 0.000 1.122 270 I CA 1.162 62.443 61.300 -0.032 0.000 1.431 270 I CB -0.547 37.453 38.000 -0.000 0.000 1.087 270 I HN 0.690 nan 8.210 nan 0.000 0.424 271 D N -0.742 119.647 120.400 -0.019 0.000 2.734 271 D HA 0.381 5.021 4.640 0.000 0.000 0.224 271 D C -1.249 175.015 176.300 -0.060 0.000 1.222 271 D CA -0.383 53.605 54.000 -0.020 0.000 0.761 271 D CB 1.460 42.284 40.800 0.041 0.000 1.569 271 D HN -0.072 nan 8.370 nan 0.000 0.477 272 I N 2.585 123.066 120.570 -0.149 0.000 2.436 272 I HA 0.819 4.989 4.170 0.000 0.000 0.289 272 I C 0.834 176.713 176.117 -0.398 0.000 1.010 272 I CA -0.471 60.664 61.300 -0.275 0.000 1.098 272 I CB 1.719 39.577 38.000 -0.236 0.000 1.266 272 I HN 0.483 nan 8.210 nan 0.000 0.434 273 G N 4.560 112.885 108.800 -0.791 0.000 2.772 273 G HA2 0.656 4.616 3.960 0.000 0.000 0.284 273 G HA3 0.656 4.616 3.960 0.000 0.000 0.284 273 G C -1.787 172.621 174.900 -0.820 0.000 1.217 273 G CA -0.310 44.326 45.100 -0.774 0.000 0.831 273 G HN 0.606 nan 8.290 nan 0.000 0.523 274 E N -1.698 118.227 120.200 -0.458 0.000 2.380 274 E HA 0.522 4.872 4.350 0.000 0.000 0.281 274 E C -0.162 176.528 176.600 0.150 0.000 0.999 274 E CA 0.196 56.541 56.400 -0.091 0.000 0.800 274 E CB 1.535 31.193 29.700 -0.069 0.000 1.228 274 E HN 2.053 nan 8.360 nan 0.000 0.436 275 G N 2.727 111.666 108.800 0.232 0.000 2.265 275 G HA2 -0.039 3.921 3.960 0.000 0.000 0.246 275 G HA3 -0.039 3.921 3.960 0.000 0.000 0.246 275 G C -0.775 174.238 174.900 0.187 0.000 1.299 275 G CA 0.117 45.327 45.100 0.184 0.000 1.117 275 G HN 0.729 nan 8.290 nan 0.000 0.485 276 D N -0.492 119.976 120.400 0.114 0.000 2.535 276 D HA 0.201 4.841 4.640 0.000 0.000 0.229 276 D C 1.096 177.393 176.300 -0.004 0.000 1.238 276 D CA 0.487 54.521 54.000 0.055 0.000 0.824 276 D CB 0.275 41.103 40.800 0.048 0.000 1.045 276 D HN 0.613 nan 8.370 nan 0.000 0.500 277 E N 1.076 121.279 120.200 0.005 0.000 2.160 277 E HA -0.092 4.258 4.350 0.000 0.000 0.195 277 E C -0.720 175.789 176.600 -0.152 0.000 0.991 277 E CA 1.289 57.665 56.400 -0.041 0.000 0.810 277 E CB -0.491 29.236 29.700 0.045 0.000 0.742 277 E HN 0.404 nan 8.360 nan 0.000 0.466 278 P HA 0.050 nan 4.420 nan 0.000 0.257 278 P C -0.096 177.147 177.300 -0.095 0.000 1.241 278 P CA 0.372 63.312 63.100 -0.266 0.000 0.816 278 P CB 0.387 31.772 31.700 -0.525 0.000 1.150 279 T N 1.076 115.593 114.554 -0.062 0.000 2.937 279 T HA 0.130 4.480 4.350 0.000 0.000 0.316 279 T C 0.432 174.941 174.700 -0.318 0.000 1.079 279 T CA 0.434 62.486 62.100 -0.080 0.000 1.131 279 T CB 0.635 69.500 68.868 -0.006 0.000 1.000 279 T HN -0.234 nan 8.240 nan 0.000 0.549 280 V N 3.384 122.903 119.914 -0.658 0.000 2.617 280 V HA 0.212 4.332 4.120 0.000 0.000 0.298 280 V C 0.271 176.182 176.094 -0.306 0.000 1.048 280 V CA -0.926 61.055 62.300 -0.531 0.000 0.964 280 V CB 1.711 33.065 31.823 -0.782 0.000 1.004 280 V HN 0.822 nan 8.190 nan 0.000 0.466 281 D N 2.587 122.874 120.400 -0.188 0.000 2.443 281 D HA 0.335 4.975 4.640 0.000 0.000 0.239 281 D C 1.216 177.455 176.300 -0.102 0.000 1.136 281 D CA 1.552 55.485 54.000 -0.112 0.000 0.879 281 D CB 1.059 41.817 40.800 -0.070 0.000 1.195 281 D HN 0.949 nan 8.370 nan 0.000 0.443 282 G N 1.010 109.770 108.800 -0.066 0.000 2.267 282 G HA2 -0.078 3.882 3.960 0.000 0.000 0.257 282 G HA3 -0.078 3.882 3.960 0.000 0.000 0.257 282 G C 0.695 175.573 174.900 -0.037 0.000 0.998 282 G CA 0.354 45.428 45.100 -0.043 0.000 0.620 282 G HN 1.438 nan 8.290 nan 0.000 0.529 283 G N -1.516 107.238 108.800 -0.077 0.000 2.675 283 G HA2 0.264 4.224 3.960 0.000 0.000 0.686 283 G HA3 0.264 4.224 3.960 0.000 0.000 0.686 283 G C -0.283 174.595 174.900 -0.038 0.000 1.215 283 G CA -0.173 44.907 45.100 -0.033 0.000 0.777 283 G HN 1.192 nan 8.290 nan 0.000 0.638 284 F N 0.234 120.243 119.950 0.097 0.000 2.578 284 F HA 0.329 4.856 4.527 0.000 0.000 0.376 284 F C 1.648 177.516 175.800 0.114 0.000 1.085 284 F CA 0.001 58.060 58.000 0.099 0.000 1.260 284 F CB 0.959 40.038 39.000 0.131 0.000 1.095 284 F HN 0.361 nan 8.300 nan 0.000 0.573 285 V N 5.534 125.587 119.914 0.231 0.000 2.617 285 V HA -0.102 4.018 4.120 0.000 0.000 0.304 285 V C 0.699 176.904 176.094 0.185 0.000 1.040 285 V CA -0.166 62.228 62.300 0.157 0.000 1.149 285 V CB -0.046 31.838 31.823 0.103 0.000 0.914 285 V HN 0.939 nan 8.190 nan 0.000 0.487 286 N N 2.556 121.341 118.700 0.142 0.000 2.714 286 N HA -0.253 4.487 4.740 0.000 0.000 0.250 286 N C -0.181 175.448 175.510 0.199 0.000 1.117 286 N CA 1.753 54.879 53.050 0.128 0.000 0.719 286 N CB -0.888 37.660 38.487 0.101 0.000 1.081 286 N HN 0.928 nan 8.380 nan 0.000 0.557 287 Y N -1.097 119.250 120.300 0.080 0.000 3.284 287 Y HA 0.516 5.066 4.550 0.000 0.000 0.165 287 Y C 1.304 177.251 175.900 0.078 0.000 0.881 287 Y CA 1.538 59.681 58.100 0.071 0.000 1.837 287 Y CB 0.391 38.899 38.460 0.081 0.000 1.398 287 Y HN 0.134 nan 8.280 nan 0.000 0.336 288 G N 0.485 109.388 108.800 0.172 0.000 2.373 288 G HA2 0.178 4.138 3.960 0.000 0.000 0.250 288 G HA3 0.178 4.138 3.960 0.000 0.000 0.250 288 G C -1.734 173.332 174.900 0.277 0.000 1.304 288 G CA -0.800 44.330 45.100 0.050 0.000 0.948 288 G HN 0.159 nan 8.290 nan 0.000 0.474 289 E N -0.567 119.732 120.200 0.164 0.000 2.179 289 E HA 0.555 4.905 4.350 0.000 0.000 0.275 289 E C -0.708 176.038 176.600 0.243 0.000 0.945 289 E CA -0.765 55.763 56.400 0.213 0.000 0.792 289 E CB 2.826 32.584 29.700 0.097 0.000 1.125 289 E HN 0.311 nan 8.360 nan 0.000 0.397 290 V N 2.483 122.582 119.914 0.308 0.000 2.439 290 V HA 0.225 4.345 4.120 0.000 0.000 0.282 290 V C -0.333 175.855 176.094 0.157 0.000 1.039 290 V CA -0.139 62.308 62.300 0.245 0.000 0.913 290 V CB 1.346 33.314 31.823 0.242 0.000 0.983 290 V HN 0.739 nan 8.190 nan 0.000 0.460 291 D N 2.918 123.405 120.400 0.146 0.000 3.361 291 D HA 0.502 5.142 4.640 0.000 0.000 0.246 291 D C -0.173 176.204 176.300 0.128 0.000 1.395 291 D CA 0.608 54.682 54.000 0.124 0.000 0.839 291 D CB 0.366 41.218 40.800 0.087 0.000 1.469 291 D HN 0.822 nan 8.370 nan 0.000 0.636 292 G N 0.765 109.670 108.800 0.174 0.000 2.428 292 G HA2 0.427 4.387 3.960 0.000 0.000 0.305 292 G HA3 0.427 4.387 3.960 0.000 0.000 0.305 292 G C -3.008 171.996 174.900 0.174 0.000 1.260 292 G CA -0.820 44.366 45.100 0.143 0.000 0.853 292 G HN 0.013 nan 8.290 nan 0.000 0.480 293 P HA 0.363 nan 4.420 nan 0.000 0.263 293 P C -1.193 176.171 177.300 0.106 0.000 1.195 293 P CA 0.492 63.608 63.100 0.026 0.000 0.762 293 P CB 0.029 31.742 31.700 0.022 0.000 0.799 294 Y N 0.120 120.425 120.300 0.009 0.000 2.644 294 Y HA 0.851 5.401 4.550 0.000 0.000 0.338 294 Y C -1.011 174.860 175.900 -0.047 0.000 1.119 294 Y CA -1.178 56.922 58.100 0.001 0.000 1.060 294 Y CB 0.803 39.270 38.460 0.012 0.000 1.294 294 Y HN 0.130 nan 8.280 nan 0.000 0.472 295 T N 2.847 117.542 114.554 0.235 0.000 2.916 295 T HA 0.526 4.876 4.350 0.000 0.000 0.298 295 T C -1.215 173.581 174.700 0.160 0.000 1.031 295 T CA -0.635 61.504 62.100 0.064 0.000 0.993 295 T CB 1.247 70.010 68.868 -0.176 0.000 1.045 295 T HN 0.660 nan 8.240 nan 0.000 0.454 296 L N 3.063 124.359 121.223 0.123 0.000 2.276 296 L HA 0.587 4.927 4.340 0.000 0.000 0.286 296 L C -0.488 176.407 176.870 0.042 0.000 1.024 296 L CA -0.977 53.916 54.840 0.087 0.000 0.826 296 L CB 1.291 43.406 42.059 0.094 0.000 1.211 296 L HN 0.341 nan 8.230 nan 0.000 0.422 297 V N 3.545 123.494 119.914 0.058 0.000 2.427 297 V HA 0.207 4.327 4.120 0.000 0.000 0.286 297 V C 0.407 176.532 176.094 0.050 0.000 1.034 297 V CA -0.836 61.504 62.300 0.066 0.000 0.893 297 V CB 1.729 33.626 31.823 0.124 0.000 0.982 297 V HN 0.634 nan 8.190 nan 0.000 0.452 298 K N 3.728 124.157 120.400 0.047 0.000 2.416 298 K HA 0.451 4.771 4.320 0.000 0.000 0.283 298 K C 0.780 177.413 176.600 0.054 0.000 1.037 298 K CA 1.097 57.414 56.287 0.050 0.000 0.995 298 K CB -0.031 32.503 32.500 0.057 0.000 0.938 298 K HN 1.115 nan 8.250 nan 0.000 0.475 299 G N 2.520 111.348 108.800 0.046 0.000 2.512 299 G HA2 -0.272 3.688 3.960 0.000 0.000 0.240 299 G HA3 -0.272 3.688 3.960 0.000 0.000 0.240 299 G C -0.569 174.345 174.900 0.023 0.000 1.246 299 G CA -0.152 44.970 45.100 0.036 0.000 0.919 299 G HN 0.903 nan 8.290 nan 0.000 0.577 300 S N -1.382 114.326 115.700 0.013 0.000 2.687 300 S HA 0.802 5.272 4.470 0.000 0.000 0.283 300 S C -0.370 174.221 174.600 -0.015 0.000 1.170 300 S CA -0.108 58.089 58.200 -0.004 0.000 1.008 300 S CB 2.243 65.438 63.200 -0.010 0.000 1.026 300 S HN 1.674 nan 8.310 nan 0.000 0.541 301 V N 2.591 122.484 119.914 -0.036 0.000 2.760 301 V HA 0.513 4.633 4.120 0.000 0.000 0.309 301 V C -2.262 173.788 176.094 -0.074 0.000 1.077 301 V CA -1.860 60.402 62.300 -0.063 0.000 0.910 301 V CB 2.013 33.786 31.823 -0.084 0.000 1.008 301 V HN 0.931 nan 8.190 nan 0.000 0.424 302 P HA 0.356 nan 4.420 nan 0.000 0.269 302 P C 0.191 177.437 177.300 -0.089 0.000 1.217 302 P CA 0.937 63.986 63.100 -0.084 0.000 0.783 302 P CB 0.663 32.306 31.700 -0.094 0.000 0.898 303 G N 1.209 109.968 108.800 -0.069 0.000 2.746 303 G HA2 -0.057 3.903 3.960 0.000 0.000 0.685 303 G HA3 -0.057 3.903 3.960 0.000 0.000 0.685 303 G C -3.156 171.724 174.900 -0.032 0.000 1.350 303 G CA -0.626 44.443 45.100 -0.052 0.000 0.837 303 G HN 0.637 nan 8.290 nan 0.000 0.564 304 P HA 0.408 nan 4.420 nan 0.000 0.284 304 P C -0.773 176.533 177.300 0.009 0.000 1.287 304 P CA -0.668 62.436 63.100 0.007 0.000 0.824 304 P CB 0.994 32.712 31.700 0.030 0.000 1.180 305 D N 0.891 121.299 120.400 0.014 0.000 2.455 305 D HA 0.019 4.659 4.640 0.000 0.000 0.241 305 D C 0.790 177.174 176.300 0.141 0.000 1.138 305 D CA 0.599 54.607 54.000 0.014 0.000 0.877 305 D CB 0.295 41.113 40.800 0.029 0.000 1.187 305 D HN 0.452 nan 8.370 nan 0.000 0.451 306 K N -0.430 120.095 120.400 0.208 0.000 3.556 306 K HA -0.176 4.144 4.320 0.000 0.000 0.272 306 K C 0.633 177.406 176.600 0.288 0.000 1.243 306 K CA 0.543 57.014 56.287 0.307 0.000 0.981 306 K CB -0.675 31.955 32.500 0.216 0.000 1.319 306 K HN 0.389 nan 8.250 nan 0.000 0.505 307 R N 1.750 122.354 120.500 0.174 0.000 2.490 307 R HA 0.264 4.604 4.340 0.000 0.000 0.278 307 R C -0.335 176.002 176.300 0.062 0.000 1.069 307 R CA -0.456 55.719 56.100 0.127 0.000 1.080 307 R CB 0.499 30.821 30.300 0.038 0.000 1.030 307 R HN 0.100 nan 8.270 nan 0.000 0.491 308 L N 5.720 126.924 121.223 -0.031 0.000 2.418 308 L HA 0.160 4.500 4.340 0.000 0.000 0.274 308 L C -0.708 175.989 176.870 -0.288 0.000 1.135 308 L CA 0.125 54.761 54.840 -0.341 0.000 0.870 308 L CB 0.990 42.861 42.059 -0.314 0.000 1.154 308 L HN 0.385 nan 8.230 nan 0.000 0.462 309 V N 3.509 123.216 119.914 -0.345 0.000 2.715 309 V HA 0.721 4.841 4.120 0.000 0.000 0.310 309 V C -0.115 175.723 176.094 -0.426 0.000 1.054 309 V CA -0.968 61.108 62.300 -0.372 0.000 0.928 309 V CB 1.757 33.336 31.823 -0.407 0.000 1.007 309 V HN 0.772 nan 8.190 nan 0.000 0.437 310 R N 2.186 122.435 120.500 -0.418 0.000 2.589 310 R HA 0.665 5.005 4.340 0.000 0.000 0.293 310 R C -1.632 174.590 176.300 -0.130 0.000 0.963 310 R CA -0.370 55.617 56.100 -0.188 0.000 0.905 310 R CB 2.196 32.436 30.300 -0.101 0.000 1.144 310 R HN 0.754 nan 8.270 nan 0.000 0.459 311 F N 1.288 121.431 119.950 0.322 0.000 2.507 311 F HA 0.569 5.096 4.527 0.000 0.000 0.327 311 F C 0.685 176.708 175.800 0.372 0.000 1.068 311 F CA -0.717 57.423 58.000 0.234 0.000 0.965 311 F CB 1.524 40.435 39.000 -0.149 0.000 1.192 311 F HN 0.164 nan 8.300 nan 0.000 0.476 312 R N 2.357 123.139 120.500 0.471 0.000 2.604 312 R HA 0.443 4.783 4.340 0.000 0.000 0.270 312 R C -3.507 173.036 176.300 0.405 0.000 1.052 312 R CA -1.974 54.275 56.100 0.249 0.000 0.902 312 R CB 2.497 32.411 30.300 -0.644 0.000 1.233 312 R HN 0.255 nan 8.270 nan 0.000 0.455 313 P HA 0.067 nan 4.420 nan 0.000 0.267 313 P C -0.688 176.713 177.300 0.168 0.000 1.205 313 P CA 0.121 63.375 63.100 0.255 0.000 0.765 313 P CB 0.831 32.547 31.700 0.027 0.000 0.828 314 A N 3.626 126.567 122.820 0.201 0.000 2.591 314 A HA 0.011 4.331 4.320 0.000 0.000 0.244 314 A C 1.436 179.064 177.584 0.074 0.000 1.031 314 A CA 0.389 52.509 52.037 0.138 0.000 0.767 314 A CB -0.557 18.547 19.000 0.174 0.000 0.942 314 A HN 0.575 nan 8.150 nan 0.000 0.514 315 V N 1.009 120.945 119.914 0.037 0.000 3.406 315 V HA 0.176 4.296 4.120 0.000 0.000 0.263 315 V C 0.890 176.991 176.094 0.011 0.000 1.172 315 V CA 1.237 63.547 62.300 0.016 0.000 1.140 315 V CB -0.903 30.915 31.823 -0.008 0.000 0.784 315 V HN 0.944 nan 8.190 nan 0.000 0.467 316 R N -0.274 120.231 120.500 0.008 0.000 2.684 316 R HA 0.527 4.867 4.340 0.000 0.000 0.252 316 R C -3.237 173.046 176.300 -0.029 0.000 1.628 316 R CA -1.349 54.746 56.100 -0.008 0.000 1.622 316 R CB -0.088 30.204 30.300 -0.013 0.000 1.418 316 R HN 0.261 nan 8.270 nan 0.000 0.697 317 P HA 0.186 nan 4.420 nan 0.000 0.272 317 P C -0.220 177.005 177.300 -0.125 0.000 1.230 317 P CA -0.471 62.568 63.100 -0.102 0.000 0.788 317 P CB 0.775 32.453 31.700 -0.037 0.000 0.949 318 N N -0.060 118.511 118.700 -0.215 0.000 2.414 318 N HA 0.059 4.799 4.740 0.000 0.000 0.177 318 N C -0.259 175.171 175.510 -0.133 0.000 1.062 318 N CA 0.756 53.717 53.050 -0.149 0.000 0.890 318 N CB 0.295 38.695 38.487 -0.145 0.000 1.070 318 N HN 0.463 nan 8.380 nan 0.000 0.454 319 D N 0.399 120.672 120.400 -0.211 0.000 2.374 319 D HA 0.186 4.827 4.640 0.000 0.000 0.239 319 D C -0.202 176.123 176.300 0.042 0.000 0.991 319 D CA -0.393 53.561 54.000 -0.077 0.000 0.960 319 D CB 1.621 42.392 40.800 -0.049 0.000 1.284 319 D HN -0.166 nan 8.370 nan 0.000 0.512 320 Q N 0.551 120.407 119.800 0.094 0.000 2.299 320 Q HA 0.333 4.673 4.340 0.000 0.000 0.246 320 Q C -2.481 173.632 176.000 0.188 0.000 0.935 320 Q CA -1.158 54.714 55.803 0.115 0.000 0.887 320 Q CB 0.769 29.549 28.738 0.069 0.000 1.223 320 Q HN 0.018 nan 8.270 nan 0.000 0.439 321 P HA 0.168 nan 4.420 nan 0.000 0.271 321 P C -1.290 176.043 177.300 0.055 0.000 1.216 321 P CA 0.082 63.248 63.100 0.109 0.000 0.776 321 P CB 0.646 32.385 31.700 0.065 0.000 0.881 322 R N 2.438 122.947 120.500 0.014 0.000 2.494 322 R HA 0.311 4.651 4.340 0.000 0.000 0.284 322 R C -0.335 175.948 176.300 -0.029 0.000 1.525 322 R CA -0.390 55.713 56.100 0.005 0.000 1.460 322 R CB 0.154 30.467 30.300 0.022 0.000 1.134 322 R HN 0.430 nan 8.270 nan 0.000 0.592 323 L N 1.766 122.974 121.223 -0.026 0.000 2.516 323 L HA 0.012 4.352 4.340 0.000 0.000 0.288 323 L C 0.028 176.879 176.870 -0.032 0.000 1.246 323 L CA 0.156 54.975 54.840 -0.035 0.000 0.844 323 L CB 0.098 42.141 42.059 -0.026 0.000 1.106 323 L HN 0.633 nan 8.230 nan 0.000 0.509 324 D N 0.572 120.949 120.400 -0.039 0.000 3.060 324 D HA -0.138 4.502 4.640 0.000 0.000 0.209 324 D C -2.342 173.945 176.300 -0.022 0.000 1.232 324 D CA 0.078 54.059 54.000 -0.032 0.000 0.841 324 D CB -0.925 39.859 40.800 -0.027 0.000 0.863 324 D HN 0.350 nan 8.370 nan 0.000 0.389 325 P HA 0.048 nan 4.420 nan 0.000 0.271 325 P C -0.164 177.135 177.300 -0.001 0.000 1.218 325 P CA -0.244 62.849 63.100 -0.011 0.000 0.780 325 P CB 0.651 32.343 31.700 -0.014 0.000 0.901 326 E N 1.720 121.924 120.200 0.007 0.000 2.180 326 E HA 0.193 4.543 4.350 0.000 0.000 0.283 326 E C -0.988 175.624 176.600 0.021 0.000 1.061 326 E CA -0.460 55.948 56.400 0.013 0.000 0.861 326 E CB 0.379 30.088 29.700 0.015 0.000 1.056 326 E HN 0.102 nan 8.360 nan 0.000 0.407 327 V N 6.810 126.737 119.914 0.022 0.000 2.385 327 V HA 0.182 4.302 4.120 0.000 0.000 0.269 327 V C 1.190 177.310 176.094 0.043 0.000 1.043 327 V CA -0.170 62.147 62.300 0.028 0.000 0.906 327 V CB 1.062 32.895 31.823 0.018 0.000 0.995 327 V HN 0.750 nan 8.190 nan 0.000 0.467 328 R N 3.016 123.555 120.500 0.066 0.000 2.254 328 R HA 0.173 4.513 4.340 0.000 0.000 0.195 328 R C -0.444 175.960 176.300 0.174 0.000 0.957 328 R CA 0.456 56.612 56.100 0.092 0.000 1.024 328 R CB 0.513 30.860 30.300 0.080 0.000 0.952 328 R HN 0.642 nan 8.270 nan 0.000 0.484 329 Y N -0.581 119.712 120.300 -0.013 0.000 2.480 329 Y HA 0.269 4.819 4.550 0.000 0.000 0.329 329 Y C -1.741 174.121 175.900 -0.063 0.000 1.127 329 Y CA -1.297 56.783 58.100 -0.034 0.000 1.037 329 Y CB 1.589 40.028 38.460 -0.035 0.000 1.320 329 Y HN -0.369 nan 8.280 nan 0.000 0.446 330 V N 5.157 124.567 119.914 -0.841 0.000 2.376 330 V HA 0.338 4.458 4.120 0.000 0.000 0.287 330 V C 0.053 175.485 176.094 -1.103 0.000 1.015 330 V CA -0.792 61.072 62.300 -0.727 0.000 0.834 330 V CB 1.389 33.001 31.823 -0.352 0.000 1.001 330 V HN 0.841 nan 8.190 nan 0.000 0.428 331 S N 3.920 118.984 115.700 -1.060 0.000 2.549 331 S HA 0.156 4.626 4.470 0.000 0.000 0.286 331 S C 0.949 175.310 174.600 -0.397 0.000 1.314 331 S CA 0.023 57.773 58.200 -0.751 0.000 1.062 331 S CB 0.138 62.875 63.200 -0.773 0.000 0.865 331 S HN 0.792 nan 8.310 nan 0.000 0.498 332 N N 2.145 120.710 118.700 -0.226 0.000 2.160 332 N HA 0.060 4.800 4.740 0.000 0.000 0.226 332 N C -0.287 175.154 175.510 -0.116 0.000 1.256 332 N CA -0.174 52.773 53.050 -0.172 0.000 0.890 332 N CB 0.481 38.892 38.487 -0.127 0.000 1.116 332 N HN 0.760 nan 8.380 nan 0.000 0.517 333 E N 1.789 121.954 120.200 -0.058 0.000 2.452 333 E HA -0.009 4.341 4.350 0.000 0.000 0.261 333 E C 0.088 176.654 176.600 -0.057 0.000 0.987 333 E CA 0.087 56.477 56.400 -0.017 0.000 0.926 333 E CB 0.698 30.428 29.700 0.051 0.000 0.934 333 E HN 0.006 nan 8.360 nan 0.000 0.452 334 S N 3.449 119.117 115.700 -0.054 0.000 2.554 334 S HA -0.087 4.383 4.470 0.000 0.000 0.290 334 S C 0.637 175.205 174.600 -0.053 0.000 1.309 334 S CA -0.125 58.033 58.200 -0.070 0.000 1.047 334 S CB 0.303 63.478 63.200 -0.042 0.000 0.828 334 S HN 0.596 nan 8.310 nan 0.000 0.509 335 N N 2.656 121.314 118.700 -0.070 0.000 2.314 335 N HA 0.139 4.879 4.740 0.000 0.000 0.200 335 N C -0.665 174.844 175.510 -0.003 0.000 1.135 335 N CA 0.228 53.261 53.050 -0.028 0.000 0.835 335 N CB 0.308 38.780 38.487 -0.025 0.000 0.989 335 N HN 0.633 nan 8.380 nan 0.000 0.478 336 Q N -0.177 119.618 119.800 -0.008 0.000 2.357 336 Q HA 0.652 4.992 4.340 0.000 0.000 0.266 336 Q C 0.095 176.095 176.000 0.001 0.000 1.021 336 Q CA -0.720 55.083 55.803 0.001 0.000 0.784 336 Q CB 2.044 30.782 28.738 -0.001 0.000 1.243 336 Q HN 0.178 nan 8.270 nan 0.000 0.465 337 G N 0.000 108.803 108.800 0.005 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 45.103 45.100 0.005 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925