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 1k73_1_D 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 -0.000 0.000 0.726 2 Q N 0.717 120.516 119.800 -0.002 0.000 2.336 2 Q HA -0.062 4.278 4.340 0.000 0.000 0.332 2 Q C -2.271 173.727 176.000 -0.003 0.000 1.265 2 Q CA 0.354 56.155 55.803 -0.004 0.000 0.828 2 Q CB -1.453 27.281 28.738 -0.007 0.000 0.984 2 Q HN 0.331 nan 8.270 nan 0.000 0.317 3 P HA 0.130 nan 4.420 nan 0.000 0.269 3 P C 0.010 177.310 177.300 0.000 0.000 1.209 3 P CA 0.027 63.127 63.100 0.001 0.000 0.776 3 P CB 0.707 32.409 31.700 0.003 0.000 0.876 4 S N 1.745 117.445 115.700 0.001 0.000 2.606 4 S HA 0.406 4.876 4.470 0.000 0.000 0.257 4 S C 0.192 174.794 174.600 0.003 0.000 1.327 4 S CA -0.159 58.042 58.200 0.001 0.000 0.984 4 S CB 0.166 63.367 63.200 0.002 0.000 0.941 4 S HN 0.565 nan 8.310 nan 0.000 0.576 5 R N 0.917 121.419 120.500 0.004 0.000 3.737 5 R HA 0.188 4.528 4.340 0.000 0.000 0.240 5 R C -3.366 172.940 176.300 0.010 0.000 1.044 5 R CA -0.993 55.112 56.100 0.008 0.000 1.164 5 R CB -0.047 30.258 30.300 0.007 0.000 1.244 5 R HN 0.466 nan 8.270 nan 0.000 0.537 6 P HA 0.121 nan 4.420 nan 0.000 0.268 6 P C -0.779 176.535 177.300 0.023 0.000 1.208 6 P CA -0.319 62.793 63.100 0.021 0.000 0.777 6 P CB 0.420 32.136 31.700 0.028 0.000 0.875 7 R N 1.242 121.757 120.500 0.024 0.000 2.774 7 R HA 0.245 4.585 4.340 0.000 0.000 0.269 7 R C -0.231 176.099 176.300 0.049 0.000 1.068 7 R CA 0.017 56.129 56.100 0.019 0.000 1.180 7 R CB -0.088 30.216 30.300 0.007 0.000 1.077 7 R HN 0.129 nan 8.270 nan 0.000 0.513 8 K N 1.502 121.934 120.400 0.053 0.000 2.284 8 K HA 0.368 4.689 4.320 0.000 0.000 0.287 8 K C 0.207 176.957 176.600 0.251 0.000 1.081 8 K CA 0.670 57.029 56.287 0.120 0.000 0.910 8 K CB 0.457 33.025 32.500 0.114 0.000 1.088 8 K HN 0.940 nan 8.250 nan 0.000 0.478 9 G N 1.483 110.430 108.800 0.246 0.000 2.716 9 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 9 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 9 G C -0.371 174.725 174.900 0.327 0.000 1.337 9 G CA -0.390 44.910 45.100 0.333 0.000 0.829 9 G HN 0.542 nan 8.290 nan 0.000 0.599 10 S N -0.646 115.224 115.700 0.284 0.000 2.584 10 S HA 0.550 5.020 4.470 0.000 0.000 0.273 10 S C 1.028 175.858 174.600 0.383 0.000 1.311 10 S CA -0.542 57.840 58.200 0.304 0.000 1.034 10 S CB 1.047 64.487 63.200 0.399 0.000 0.939 10 S HN 1.061 nan 8.310 nan 0.000 0.513 11 L N 4.427 125.806 121.223 0.260 0.000 2.700 11 L HA 0.406 4.746 4.340 0.000 0.000 0.234 11 L C 1.832 178.782 176.870 0.133 0.000 1.156 11 L CA 0.597 55.566 54.840 0.215 0.000 0.946 11 L CB -0.207 41.917 42.059 0.108 0.000 1.216 11 L HN 0.929 nan 8.230 nan 0.000 0.493 12 G N -2.142 106.722 108.800 0.108 0.000 3.088 12 G HA2 -0.037 3.924 3.960 0.000 0.000 0.217 12 G HA3 -0.037 3.924 3.960 0.000 0.000 0.217 12 G C 0.528 175.202 174.900 -0.376 0.000 1.159 12 G CA 0.041 45.047 45.100 -0.158 0.000 0.760 12 G HN 0.255 nan 8.290 nan 0.000 0.550 13 F N 1.171 121.107 119.950 -0.024 0.000 2.855 13 F HA 0.480 5.007 4.527 0.000 0.000 0.317 13 F C 1.142 176.879 175.800 -0.105 0.000 1.169 13 F CA -1.120 56.831 58.000 -0.083 0.000 1.299 13 F CB 0.888 39.805 39.000 -0.139 0.000 0.962 13 F HN 0.076 nan 8.300 nan 0.000 0.506 14 G N 0.297 109.146 108.800 0.082 0.000 2.735 14 G HA2 0.641 4.601 3.960 0.000 0.000 0.301 14 G HA3 0.641 4.601 3.960 0.000 0.000 0.301 14 G C -2.300 172.623 174.900 0.039 0.000 1.279 14 G CA -1.309 43.830 45.100 0.066 0.000 1.019 14 G HN -0.050 nan 8.290 nan 0.000 0.497 15 P HA 0.310 nan 4.420 nan 0.000 0.272 15 P C -0.609 176.713 177.300 0.036 0.000 1.223 15 P CA -0.502 62.642 63.100 0.074 0.000 0.784 15 P CB 1.141 32.886 31.700 0.075 0.000 0.923 16 R N 1.464 121.982 120.500 0.031 0.000 4.154 16 R HA 0.097 4.437 4.340 0.000 0.000 0.186 16 R C 0.856 177.221 176.300 0.109 0.000 1.750 16 R CA 0.073 56.102 56.100 -0.118 0.000 1.431 16 R CB -0.616 29.589 30.300 -0.159 0.000 1.383 16 R HN 0.482 nan 8.270 nan 0.000 0.788 17 K N -0.547 119.948 120.400 0.158 0.000 2.280 17 K HA 0.465 4.785 4.320 0.000 0.000 0.234 17 K C -0.501 176.266 176.600 0.279 0.000 1.028 17 K CA -0.966 55.442 56.287 0.202 0.000 0.882 17 K CB 1.399 33.975 32.500 0.126 0.000 1.194 17 K HN 0.004 nan 8.250 nan 0.000 0.458 18 R N 0.881 121.496 120.500 0.191 0.000 2.537 18 R HA 0.023 4.363 4.340 0.000 0.000 0.280 18 R C 0.080 176.500 176.300 0.201 0.000 1.058 18 R CA -0.024 56.206 56.100 0.217 0.000 1.057 18 R CB 0.876 31.279 30.300 0.171 0.000 0.973 18 R HN 0.638 nan 8.270 nan 0.000 0.438 19 S N 1.074 116.872 115.700 0.164 0.000 2.562 19 S HA -0.022 4.448 4.470 0.000 0.000 0.281 19 S C 1.147 175.786 174.600 0.064 0.000 1.333 19 S CA -0.351 57.859 58.200 0.017 0.000 1.052 19 S CB 1.035 64.094 63.200 -0.234 0.000 0.884 19 S HN 0.607 nan 8.310 nan 0.000 0.506 20 T N 3.534 118.108 114.554 0.032 0.000 2.857 20 T HA 0.061 4.411 4.350 0.000 0.000 0.266 20 T C 0.330 175.049 174.700 0.031 0.000 1.048 20 T CA 0.925 63.051 62.100 0.043 0.000 1.139 20 T CB -0.004 68.882 68.868 0.029 0.000 0.874 20 T HN 0.511 nan 8.240 nan 0.000 0.455 21 S N 0.309 115.999 115.700 -0.016 0.000 2.502 21 S HA 0.293 4.763 4.470 0.000 0.000 0.304 21 S C 0.662 175.209 174.600 -0.089 0.000 1.097 21 S CA -0.725 57.461 58.200 -0.025 0.000 1.045 21 S CB 2.486 65.668 63.200 -0.031 0.000 1.019 21 S HN 0.368 nan 8.310 nan 0.000 0.481 22 E N 2.128 122.299 120.200 -0.048 0.000 2.268 22 E HA -0.058 4.292 4.350 0.000 0.000 0.195 22 E C -0.124 176.397 176.600 -0.131 0.000 0.995 22 E CA 0.748 57.080 56.400 -0.112 0.000 0.836 22 E CB 0.264 29.988 29.700 0.040 0.000 0.763 22 E HN 0.502 nan 8.360 nan 0.000 0.491 23 T N 3.351 117.851 114.554 -0.090 0.000 2.729 23 T HA 0.241 4.591 4.350 0.000 0.000 0.296 23 T C -2.471 172.138 174.700 -0.152 0.000 0.928 23 T CA -1.494 60.541 62.100 -0.109 0.000 1.045 23 T CB 1.460 70.297 68.868 -0.052 0.000 0.902 23 T HN 0.045 nan 8.240 nan 0.000 0.500 24 P HA 0.183 nan 4.420 nan 0.000 0.269 24 P C -0.445 176.673 177.300 -0.303 0.000 1.217 24 P CA -0.390 62.526 63.100 -0.307 0.000 0.783 24 P CB 0.518 31.954 31.700 -0.440 0.000 0.898 25 R N 2.336 122.654 120.500 -0.303 0.000 2.468 25 R HA 0.348 4.688 4.340 0.000 0.000 0.302 25 R C -0.553 175.591 176.300 -0.261 0.000 1.041 25 R CA -0.597 55.378 56.100 -0.209 0.000 0.899 25 R CB -0.036 30.217 30.300 -0.078 0.000 1.167 25 R HN 0.442 nan 8.270 nan 0.000 0.483 26 F N 1.910 121.721 119.950 -0.232 0.000 2.563 26 F HA -0.044 4.483 4.527 0.000 0.000 0.363 26 F C 1.856 177.393 175.800 -0.438 0.000 1.123 26 F CA 0.444 58.184 58.000 -0.435 0.000 1.307 26 F CB 0.653 39.135 39.000 -0.863 0.000 1.115 26 F HN 0.555 nan 8.300 nan 0.000 0.592 27 N N -0.691 117.911 118.700 -0.163 0.000 2.204 27 N HA 0.208 4.948 4.740 0.000 0.000 0.219 27 N C -0.769 174.605 175.510 -0.228 0.000 1.151 27 N CA -0.201 52.754 53.050 -0.160 0.000 0.867 27 N CB 0.621 39.055 38.487 -0.088 0.000 1.043 27 N HN 0.320 nan 8.380 nan 0.000 0.516 28 S N -0.569 114.878 115.700 -0.421 0.000 2.550 28 S HA 0.476 4.946 4.470 0.000 0.000 0.270 28 S C -1.931 172.298 174.600 -0.618 0.000 1.145 28 S CA -0.761 57.220 58.200 -0.366 0.000 0.852 28 S CB 1.000 64.095 63.200 -0.175 0.000 1.119 28 S HN 0.340 nan 8.310 nan 0.000 0.465 29 W N 1.070 122.336 121.300 -0.057 0.000 2.962 29 W HA 0.542 5.202 4.660 0.000 0.000 0.341 29 W C -2.579 173.892 176.519 -0.080 0.000 1.155 29 W CA -1.883 55.404 57.345 -0.096 0.000 1.165 29 W CB 0.315 29.729 29.460 -0.077 0.000 1.435 29 W HN 0.428 nan 8.180 nan 0.000 0.546 30 P HA 0.073 nan 4.420 nan 0.000 0.272 30 P C -0.269 177.074 177.300 0.071 0.000 1.254 30 P CA -0.222 62.932 63.100 0.091 0.000 0.795 30 P CB 0.452 32.189 31.700 0.062 0.000 1.022 31 S N -0.692 115.028 115.700 0.033 0.000 2.610 31 S HA 0.217 4.687 4.470 0.000 0.000 0.273 31 S C -0.149 174.449 174.600 -0.003 0.000 1.274 31 S CA -0.777 57.433 58.200 0.017 0.000 1.023 31 S CB 0.362 63.568 63.200 0.010 0.000 0.962 31 S HN 0.274 nan 8.310 nan 0.000 0.523 32 D N 2.371 122.765 120.400 -0.011 0.000 2.541 32 D HA 0.143 4.783 4.640 0.000 0.000 0.231 32 D C 0.113 176.397 176.300 -0.027 0.000 1.163 32 D CA 0.231 54.215 54.000 -0.027 0.000 1.077 32 D CB 0.209 40.991 40.800 -0.030 0.000 1.110 32 D HN 0.550 nan 8.370 nan 0.000 0.499 33 D N 0.923 121.305 120.400 -0.030 0.000 2.589 33 D HA 0.046 4.686 4.640 0.000 0.000 0.262 33 D C 1.481 177.757 176.300 -0.041 0.000 1.410 33 D CA 0.129 54.112 54.000 -0.030 0.000 1.044 33 D CB 0.325 41.111 40.800 -0.024 0.000 1.016 33 D HN 0.306 nan 8.370 nan 0.000 0.349 34 G N 0.399 109.170 108.800 -0.049 0.000 2.379 34 G HA2 -0.032 3.928 3.960 0.000 0.000 0.287 34 G HA3 -0.032 3.928 3.960 0.000 0.000 0.287 34 G C 0.166 175.020 174.900 -0.078 0.000 1.422 34 G CA -0.165 44.898 45.100 -0.061 0.000 1.081 34 G HN 0.280 nan 8.290 nan 0.000 0.569 35 Q N 0.250 119.991 119.800 -0.098 0.000 2.454 35 Q HA 0.188 4.528 4.340 0.000 0.000 0.247 35 Q C -2.163 173.739 176.000 -0.163 0.000 1.028 35 Q CA -1.187 54.536 55.803 -0.133 0.000 0.910 35 Q CB 0.212 28.858 28.738 -0.153 0.000 1.276 35 Q HN 0.201 nan 8.270 nan 0.000 0.489 36 P HA 0.082 nan 4.420 nan 0.000 0.266 36 P C -0.735 176.424 177.300 -0.235 0.000 1.195 36 P CA 0.340 63.320 63.100 -0.200 0.000 0.768 36 P CB 0.547 32.112 31.700 -0.225 0.000 0.838 37 G N 0.740 109.531 108.800 -0.015 0.000 2.556 37 G HA2 0.350 4.310 3.960 0.000 0.000 0.294 37 G HA3 0.350 4.310 3.960 0.000 0.000 0.294 37 G C -1.361 173.533 174.900 -0.009 0.000 1.516 37 G CA -0.575 44.555 45.100 0.050 0.000 0.824 37 G HN 0.317 nan 8.290 nan 0.000 0.535 38 V N 1.002 120.900 119.914 -0.026 0.000 2.655 38 V HA 0.119 4.239 4.120 0.000 0.000 0.300 38 V C 0.905 176.954 176.094 -0.074 0.000 1.044 38 V CA 0.423 62.673 62.300 -0.084 0.000 1.095 38 V CB 1.331 33.108 31.823 -0.077 0.000 0.952 38 V HN 0.753 nan 8.190 nan 0.000 0.485 39 Q N 3.286 123.025 119.800 -0.102 0.000 2.399 39 Q HA 0.463 4.803 4.340 0.000 0.000 0.307 39 Q C 0.553 176.665 176.000 0.186 0.000 0.933 39 Q CA 0.078 55.865 55.803 -0.027 0.000 0.995 39 Q CB 0.763 29.471 28.738 -0.051 0.000 1.191 39 Q HN 0.988 nan 8.270 nan 0.000 0.426 40 G N 0.158 109.128 108.800 0.283 0.000 2.338 40 G HA2 0.407 4.367 3.960 0.000 0.000 0.295 40 G HA3 0.407 4.367 3.960 0.000 0.000 0.295 40 G C -2.197 173.131 174.900 0.713 0.000 1.461 40 G CA -0.630 44.809 45.100 0.565 0.000 0.817 40 G HN 0.094 nan 8.290 nan 0.000 0.556 41 F N -0.410 119.875 119.950 0.557 0.000 2.817 41 F HA 0.852 5.379 4.527 0.000 0.000 0.317 41 F C -0.667 175.392 175.800 0.432 0.000 1.168 41 F CA 0.065 58.320 58.000 0.426 0.000 0.911 41 F CB 1.635 40.860 39.000 0.375 0.000 1.337 41 F HN 1.344 nan 8.300 nan 0.000 0.464 42 A N 0.730 123.376 122.820 -0.291 0.000 2.566 42 A HA 0.974 5.294 4.320 0.000 0.000 0.292 42 A C -0.936 176.553 177.584 -0.158 0.000 1.112 42 A CA -0.181 51.776 52.037 -0.132 0.000 0.707 42 A CB 1.597 20.441 19.000 -0.261 0.000 1.302 42 A HN 1.686 nan 8.150 nan 0.000 0.409 43 G N -1.337 107.388 108.800 -0.124 0.000 2.606 43 G HA2 0.577 4.537 3.960 0.000 0.000 0.300 43 G HA3 0.577 4.537 3.960 0.000 0.000 0.300 43 G C -2.231 172.467 174.900 -0.337 0.000 1.360 43 G CA -0.428 44.641 45.100 -0.052 0.000 0.783 43 G HN 0.634 nan 8.290 nan 0.000 0.484 44 Y N 0.386 120.726 120.300 0.067 0.000 2.361 44 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 44 Y C 0.595 176.476 175.900 -0.033 0.000 0.965 44 Y CA -0.789 57.331 58.100 0.034 0.000 1.091 44 Y CB 2.319 40.836 38.460 0.095 0.000 1.182 44 Y HN 0.533 nan 8.280 nan 0.000 0.450 45 K N 1.623 122.031 120.400 0.014 0.000 2.436 45 K HA 0.394 4.714 4.320 0.000 0.000 0.275 45 K C 0.216 176.545 176.600 -0.451 0.000 0.999 45 K CA 0.729 56.918 56.287 -0.164 0.000 0.980 45 K CB 0.680 33.094 32.500 -0.143 0.000 0.919 45 K HN 0.921 nan 8.250 nan 0.000 0.484 46 A N 3.196 125.569 122.820 -0.745 0.000 1.988 46 A HA 0.443 4.763 4.320 0.000 0.000 0.198 46 A C 0.631 177.541 177.584 -1.123 0.000 1.507 46 A CA 0.874 51.987 52.037 -1.540 0.000 0.901 46 A CB 0.364 18.502 19.000 -1.437 0.000 1.007 46 A HN 0.893 nan 8.150 nan 0.000 0.502 47 G N -1.542 106.751 108.800 -0.845 0.000 2.344 47 G HA2 0.441 4.401 3.960 0.000 0.000 0.282 47 G HA3 0.441 4.401 3.960 0.000 0.000 0.282 47 G C -1.362 173.385 174.900 -0.256 0.000 1.281 47 G CA -0.472 44.347 45.100 -0.468 0.000 0.877 47 G HN 0.224 nan 8.290 nan 0.000 0.494 48 M N 0.581 120.204 119.600 0.039 0.000 2.591 48 M HA 0.726 5.206 4.480 0.000 0.000 0.306 48 M C -0.039 176.388 176.300 0.210 0.000 1.190 48 M CA -0.649 54.706 55.300 0.093 0.000 0.889 48 M CB 2.767 35.397 32.600 0.050 0.000 1.728 48 M HN 1.070 nan 8.290 nan 0.000 0.458 49 T N -2.652 111.999 114.554 0.162 0.000 2.711 49 T HA 0.608 4.958 4.350 0.000 0.000 0.302 49 T C -1.311 173.498 174.700 0.183 0.000 1.373 49 T CA -1.034 61.170 62.100 0.174 0.000 1.000 49 T CB 1.619 70.528 68.868 0.069 0.000 1.483 49 T HN 0.800 nan 8.240 nan 0.000 0.499 50 H N -1.124 117.932 119.070 -0.024 0.000 2.771 50 H HA 0.889 5.445 4.556 0.000 0.000 0.367 50 H C -1.300 173.990 175.328 -0.064 0.000 1.172 50 H CA -1.356 54.679 56.048 -0.021 0.000 1.186 50 H CB 1.329 31.094 29.762 0.006 0.000 1.790 50 H HN 0.707 nan 8.280 nan 0.000 0.556 51 V N 1.083 120.993 119.914 -0.006 0.000 3.007 51 V HA 0.440 4.560 4.120 0.000 0.000 0.311 51 V C -1.085 175.029 176.094 0.033 0.000 1.120 51 V CA -0.763 61.484 62.300 -0.089 0.000 0.980 51 V CB 2.213 34.003 31.823 -0.055 0.000 1.033 51 V HN 0.646 nan 8.190 nan 0.000 0.429 52 V N 6.686 126.639 119.914 0.065 0.000 2.407 52 V HA 0.542 4.662 4.120 0.000 0.000 0.278 52 V C -0.317 175.825 176.094 0.080 0.000 1.037 52 V CA -0.374 61.995 62.300 0.116 0.000 0.900 52 V CB 1.148 33.076 31.823 0.175 0.000 0.983 52 V HN 0.660 nan 8.190 nan 0.000 0.459 53 L N 4.741 126.004 121.223 0.067 0.000 2.301 53 L HA 0.621 4.961 4.340 0.000 0.000 0.264 53 L C -0.183 176.714 176.870 0.045 0.000 1.016 53 L CA -0.498 54.372 54.840 0.050 0.000 0.821 53 L CB 2.243 44.327 42.059 0.041 0.000 1.346 53 L HN 0.363 nan 8.230 nan 0.000 0.429 54 V N 2.211 122.146 119.914 0.036 0.000 2.406 54 V HA 0.250 4.370 4.120 0.000 0.000 0.272 54 V C 0.445 176.557 176.094 0.030 0.000 1.043 54 V CA -0.905 61.414 62.300 0.031 0.000 0.915 54 V CB 0.981 32.820 31.823 0.026 0.000 0.988 54 V HN 0.706 nan 8.190 nan 0.000 0.466 55 N N 4.194 122.913 118.700 0.031 0.000 2.332 55 N HA -0.117 4.623 4.740 0.000 0.000 0.274 55 N C 0.768 176.295 175.510 0.028 0.000 1.351 55 N CA 0.535 53.603 53.050 0.031 0.000 0.875 55 N CB 0.563 39.067 38.487 0.030 0.000 1.140 55 N HN 0.801 nan 8.380 nan 0.000 0.489 56 D N 2.616 123.034 120.400 0.030 0.000 2.327 56 D HA -0.071 4.569 4.640 0.000 0.000 0.205 56 D C -0.215 176.105 176.300 0.034 0.000 0.989 56 D CA 0.166 54.183 54.000 0.028 0.000 0.873 56 D CB 0.317 41.132 40.800 0.024 0.000 0.955 56 D HN 0.645 nan 8.370 nan 0.000 0.515 57 E N 1.910 122.135 120.200 0.040 0.000 2.383 57 E HA -0.013 4.337 4.350 0.000 0.000 0.257 57 E C -1.502 175.118 176.600 0.033 0.000 1.079 57 E CA -1.278 55.148 56.400 0.043 0.000 0.934 57 E CB 1.273 31.000 29.700 0.046 0.000 0.978 57 E HN 0.136 nan 8.360 nan 0.000 0.462 58 P HA -0.145 nan 4.420 nan 0.000 0.225 58 P C 0.113 177.426 177.300 0.022 0.000 1.148 58 P CA 1.013 64.127 63.100 0.025 0.000 0.779 58 P CB 0.380 32.094 31.700 0.024 0.000 0.780 59 N N -0.681 118.033 118.700 0.024 0.000 2.236 59 N HA 0.013 4.753 4.740 0.000 0.000 0.196 59 N C 0.500 176.023 175.510 0.020 0.000 1.114 59 N CA 0.214 53.276 53.050 0.020 0.000 0.859 59 N CB 0.279 38.778 38.487 0.020 0.000 0.982 59 N HN 0.081 nan 8.380 nan 0.000 0.493 60 S N 1.713 117.427 115.700 0.023 0.000 2.513 60 S HA 0.288 4.758 4.470 0.000 0.000 0.276 60 S C -1.800 172.812 174.600 0.019 0.000 1.254 60 S CA -1.306 56.907 58.200 0.022 0.000 1.053 60 S CB 1.411 64.627 63.200 0.026 0.000 0.958 60 S HN -0.101 nan 8.310 nan 0.000 0.491 61 P HA 0.062 nan 4.420 nan 0.000 0.236 61 P C 0.352 177.661 177.300 0.016 0.000 1.172 61 P CA 0.720 63.829 63.100 0.015 0.000 0.759 61 P CB 0.083 31.791 31.700 0.014 0.000 0.843 62 R N -0.553 119.958 120.500 0.019 0.000 2.508 62 R HA 0.095 4.435 4.340 0.000 0.000 0.300 62 R C 0.353 176.666 176.300 0.021 0.000 0.970 62 R CA -0.202 55.910 56.100 0.020 0.000 1.102 62 R CB 0.083 30.396 30.300 0.022 0.000 1.246 62 R HN 0.322 nan 8.270 nan 0.000 0.539 63 E N 0.656 120.868 120.200 0.021 0.000 2.694 63 E HA -0.013 4.337 4.350 0.000 0.000 0.250 63 E C 0.772 177.383 176.600 0.019 0.000 0.963 63 E CA 1.042 57.455 56.400 0.022 0.000 0.949 63 E CB 0.256 29.968 29.700 0.021 0.000 0.911 63 E HN 0.286 nan 8.360 nan 0.000 0.500 64 G N 3.442 112.255 108.800 0.021 0.000 2.213 64 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 64 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 64 G C 0.229 175.141 174.900 0.020 0.000 0.992 64 G CA 0.118 45.229 45.100 0.019 0.000 0.632 64 G HN 0.516 nan 8.290 nan 0.000 0.511 65 M N 1.076 120.690 119.600 0.022 0.000 2.368 65 M HA 0.440 4.920 4.480 0.000 0.000 0.311 65 M C 0.563 176.880 176.300 0.029 0.000 1.168 65 M CA -0.715 54.599 55.300 0.023 0.000 1.044 65 M CB 0.603 33.216 32.600 0.022 0.000 1.506 65 M HN 0.035 nan 8.290 nan 0.000 0.475 66 E N 1.772 121.990 120.200 0.030 0.000 2.442 66 E HA 0.074 4.424 4.350 0.000 0.000 0.260 66 E C -0.822 175.805 176.600 0.045 0.000 1.148 66 E CA 0.492 56.916 56.400 0.040 0.000 0.976 66 E CB 0.579 30.302 29.700 0.039 0.000 0.967 66 E HN 0.493 nan 8.360 nan 0.000 0.454 67 E N 0.014 120.248 120.200 0.057 0.000 2.597 67 E HA 0.119 4.469 4.350 0.000 0.000 0.310 67 E C -1.581 175.066 176.600 0.078 0.000 0.970 67 E CA -0.197 56.238 56.400 0.059 0.000 0.819 67 E CB 1.108 30.838 29.700 0.050 0.000 1.267 67 E HN 0.258 nan 8.360 nan 0.000 0.411 68 T N 2.342 116.949 114.554 0.087 0.000 2.832 68 T HA 0.412 4.762 4.350 0.000 0.000 0.296 68 T C -0.467 174.291 174.700 0.096 0.000 0.968 68 T CA -0.303 61.869 62.100 0.120 0.000 1.107 68 T CB 0.924 69.871 68.868 0.132 0.000 0.916 68 T HN 0.159 nan 8.240 nan 0.000 0.517 69 V N 6.346 126.326 119.914 0.109 0.000 2.686 69 V HA 0.385 4.505 4.120 0.000 0.000 0.306 69 V C -2.442 173.711 176.094 0.099 0.000 1.065 69 V CA -2.261 60.089 62.300 0.084 0.000 0.894 69 V CB 2.121 33.983 31.823 0.065 0.000 1.004 69 V HN 0.660 nan 8.190 nan 0.000 0.424 70 P HA 0.414 nan 4.420 nan 0.000 0.275 70 P C -1.100 176.236 177.300 0.061 0.000 1.227 70 P CA -0.101 63.044 63.100 0.076 0.000 0.781 70 P CB 0.999 32.724 31.700 0.042 0.000 0.906 71 V N 2.519 122.468 119.914 0.059 0.000 2.888 71 V HA 0.397 4.517 4.120 0.000 0.000 0.309 71 V C -0.258 175.847 176.094 0.018 0.000 1.114 71 V CA -0.446 61.876 62.300 0.037 0.000 0.940 71 V CB 2.623 34.464 31.823 0.030 0.000 1.021 71 V HN 0.411 nan 8.190 nan 0.000 0.426 72 T N 3.092 117.645 114.554 -0.001 0.000 2.758 72 T HA 0.489 4.839 4.350 0.000 0.000 0.285 72 T C -0.284 174.375 174.700 -0.069 0.000 0.981 72 T CA -0.312 61.759 62.100 -0.049 0.000 0.965 72 T CB 1.421 70.259 68.868 -0.051 0.000 0.927 72 T HN 0.378 nan 8.240 nan 0.000 0.448 73 V N 5.663 125.474 119.914 -0.170 0.000 2.488 73 V HA 0.378 4.498 4.120 0.000 0.000 0.277 73 V C 0.117 176.083 176.094 -0.213 0.000 1.046 73 V CA -0.307 61.871 62.300 -0.203 0.000 0.986 73 V CB 0.362 31.962 31.823 -0.372 0.000 0.989 73 V HN 0.763 nan 8.190 nan 0.000 0.475 74 I N 4.285 124.835 120.570 -0.034 0.000 2.447 74 I HA 0.348 4.518 4.170 0.000 0.000 0.287 74 I C 0.187 176.381 176.117 0.129 0.000 1.023 74 I CA -0.517 60.803 61.300 0.033 0.000 1.083 74 I CB 1.931 40.039 38.000 0.180 0.000 1.245 74 I HN 0.587 nan 8.210 nan 0.000 0.434 75 E N 4.901 125.182 120.200 0.136 0.000 2.265 75 E HA 0.111 4.461 4.350 0.000 0.000 0.272 75 E C -0.092 176.658 176.600 0.250 0.000 1.067 75 E CA 0.055 56.586 56.400 0.219 0.000 0.900 75 E CB 0.644 30.497 29.700 0.256 0.000 1.017 75 E HN 0.552 nan 8.360 nan 0.000 0.431 76 T N 0.927 115.619 114.554 0.229 0.000 3.377 76 T HA 0.321 4.671 4.350 0.000 0.000 0.270 76 T C -2.522 172.353 174.700 0.292 0.000 1.586 76 T CA -2.057 60.210 62.100 0.278 0.000 1.487 76 T CB 0.338 69.347 68.868 0.234 0.000 0.994 76 T HN 0.099 nan 8.240 nan 0.000 0.689 77 P HA 0.276 nan 4.420 nan 0.000 0.272 77 P C -2.538 174.892 177.300 0.218 0.000 1.254 77 P CA -1.209 61.991 63.100 0.166 0.000 0.795 77 P CB -0.391 31.382 31.700 0.121 0.000 1.022 78 P HA 0.167 nan 4.420 nan 0.000 0.271 78 P C -0.298 176.979 177.300 -0.039 0.000 1.218 78 P CA 0.674 63.842 63.100 0.114 0.000 0.780 78 P CB 0.331 32.048 31.700 0.028 0.000 0.901 79 M N 2.062 121.540 119.600 -0.204 0.000 2.872 79 M HA 0.532 5.012 4.480 0.000 0.000 0.290 79 M C 0.183 176.312 176.300 -0.285 0.000 1.180 79 M CA -0.706 54.358 55.300 -0.394 0.000 0.839 79 M CB 1.664 33.921 32.600 -0.572 0.000 1.667 79 M HN 0.108 nan 8.290 nan 0.000 0.512 80 R N 0.185 120.570 120.500 -0.192 0.000 2.510 80 R HA 0.491 4.831 4.340 0.000 0.000 0.294 80 R C -1.325 175.036 176.300 0.103 0.000 1.056 80 R CA -0.540 55.569 56.100 0.016 0.000 0.918 80 R CB 1.799 32.038 30.300 -0.102 0.000 1.187 80 R HN 0.800 nan 8.270 nan 0.000 0.437 81 A N 3.074 125.978 122.820 0.140 0.000 2.457 81 A HA 0.198 4.518 4.320 0.000 0.000 0.298 81 A C 0.983 178.548 177.584 -0.032 0.000 1.288 81 A CA -0.312 51.707 52.037 -0.029 0.000 0.956 81 A CB 0.182 19.053 19.000 -0.214 0.000 1.135 81 A HN 0.562 nan 8.150 nan 0.000 0.535 82 V N 1.474 121.379 119.914 -0.015 0.000 3.623 82 V HA 0.379 4.499 4.120 0.000 0.000 0.271 82 V C 1.023 176.902 176.094 -0.359 0.000 1.248 82 V CA 1.388 63.685 62.300 -0.004 0.000 1.156 82 V CB -1.472 30.502 31.823 0.251 0.000 0.870 82 V HN 1.144 nan 8.190 nan 0.000 0.453 83 A N 0.198 122.711 122.820 -0.512 0.000 2.583 83 A HA 0.627 4.947 4.320 0.000 0.000 0.292 83 A C -1.864 175.461 177.584 -0.430 0.000 1.045 83 A CA -0.364 51.240 52.037 -0.721 0.000 0.672 83 A CB 1.424 19.307 19.000 -1.862 0.000 1.283 83 A HN 0.002 nan 8.150 nan 0.000 0.419 84 L N 1.835 122.874 121.223 -0.306 0.000 2.316 84 L HA 0.685 5.025 4.340 0.000 0.000 0.280 84 L C -0.074 176.716 176.870 -0.133 0.000 1.006 84 L CA -0.299 54.432 54.840 -0.182 0.000 0.836 84 L CB 1.035 43.018 42.059 -0.126 0.000 1.221 84 L HN 0.974 nan 8.230 nan 0.000 0.418 85 R N 4.373 124.809 120.500 -0.108 0.000 2.368 85 R HA 0.780 5.120 4.340 0.000 0.000 0.302 85 R C -1.050 175.215 176.300 -0.060 0.000 1.002 85 R CA -0.293 55.752 56.100 -0.092 0.000 0.929 85 R CB 1.533 31.776 30.300 -0.095 0.000 1.073 85 R HN 0.805 nan 8.270 nan 0.000 0.464 86 A N 4.055 126.812 122.820 -0.106 0.000 2.342 86 A HA 0.520 4.840 4.320 0.000 0.000 0.323 86 A C -1.685 175.820 177.584 -0.130 0.000 1.125 86 A CA -0.585 51.431 52.037 -0.035 0.000 0.785 86 A CB 0.791 19.785 19.000 -0.008 0.000 1.221 86 A HN 0.714 nan 8.150 nan 0.000 0.463 87 Y N 0.520 120.825 120.300 0.008 0.000 2.457 87 Y HA 0.504 5.054 4.550 0.000 0.000 0.333 87 Y C 0.611 176.529 175.900 0.029 0.000 1.119 87 Y CA -0.422 57.693 58.100 0.025 0.000 1.143 87 Y CB 1.783 40.259 38.460 0.027 0.000 1.230 87 Y HN 0.802 nan 8.280 nan 0.000 0.469 88 E N 0.608 120.922 120.200 0.189 0.000 2.238 88 E HA 0.384 4.734 4.350 0.000 0.000 0.267 88 E C -1.643 175.038 176.600 0.135 0.000 0.887 88 E CA -1.095 55.383 56.400 0.131 0.000 0.769 88 E CB 1.556 31.311 29.700 0.091 0.000 1.187 88 E HN 0.367 nan 8.360 nan 0.000 0.416 89 D N 2.491 122.954 120.400 0.105 0.000 2.351 89 D HA 0.209 4.849 4.640 0.000 0.000 0.251 89 D C -0.198 176.155 176.300 0.087 0.000 1.137 89 D CA 0.300 54.353 54.000 0.089 0.000 0.879 89 D CB 1.623 42.461 40.800 0.064 0.000 1.181 89 D HN 0.620 nan 8.370 nan 0.000 0.448 90 T N -1.344 113.268 114.554 0.097 0.000 2.841 90 T HA 0.442 4.792 4.350 0.000 0.000 0.296 90 T C -2.348 172.388 174.700 0.059 0.000 1.166 90 T CA -1.719 60.448 62.100 0.111 0.000 1.007 90 T CB 1.811 70.794 68.868 0.192 0.000 1.253 90 T HN -0.149 nan 8.240 nan 0.000 0.511 91 P HA 0.076 nan 4.420 nan 0.000 0.229 91 P C -0.307 176.660 177.300 -0.555 0.000 1.150 91 P CA 0.851 63.770 63.100 -0.303 0.000 0.765 91 P CB -0.255 31.189 31.700 -0.426 0.000 0.783 92 Y N -1.433 118.888 120.300 0.034 0.000 2.734 92 Y HA 0.502 5.052 4.550 0.000 0.000 0.278 92 Y C 1.526 177.452 175.900 0.043 0.000 1.108 92 Y CA -0.031 58.091 58.100 0.036 0.000 1.211 92 Y CB 0.066 38.548 38.460 0.036 0.000 1.182 92 Y HN -0.058 nan 8.280 nan 0.000 0.547 93 G N 0.494 109.366 108.800 0.119 0.000 2.587 93 G HA2 -0.180 3.780 3.960 0.000 0.000 0.212 93 G HA3 -0.180 3.780 3.960 0.000 0.000 0.212 93 G C -0.747 174.230 174.900 0.128 0.000 1.327 93 G CA -1.023 44.139 45.100 0.103 0.000 0.898 93 G HN 0.180 nan 8.290 nan 0.000 0.551 94 Q N 0.110 119.985 119.800 0.126 0.000 2.259 94 Q HA 0.690 5.030 4.340 0.000 0.000 0.246 94 Q C 0.239 176.398 176.000 0.265 0.000 0.920 94 Q CA -0.199 55.713 55.803 0.181 0.000 0.895 94 Q CB 1.383 30.192 28.738 0.118 0.000 1.220 94 Q HN 0.533 nan 8.270 nan 0.000 0.439 95 R N 1.637 122.321 120.500 0.306 0.000 2.604 95 R HA 0.385 4.726 4.340 0.000 0.000 0.281 95 R C -2.781 173.571 176.300 0.088 0.000 1.020 95 R CA -2.207 54.024 56.100 0.218 0.000 0.899 95 R CB 1.817 32.192 30.300 0.125 0.000 1.205 95 R HN 0.389 nan 8.270 nan 0.000 0.450 96 P HA 0.004 nan 4.420 nan 0.000 0.264 96 P C 0.078 177.272 177.300 -0.177 0.000 1.193 96 P CA 0.183 63.026 63.100 -0.429 0.000 0.763 96 P CB 0.766 32.260 31.700 -0.343 0.000 0.810 97 L N 2.541 123.665 121.223 -0.165 0.000 2.194 97 L HA 0.140 4.480 4.340 0.000 0.000 0.197 97 L C 0.505 177.356 176.870 -0.031 0.000 1.106 97 L CA 1.504 56.312 54.840 -0.053 0.000 0.785 97 L CB 0.172 42.220 42.059 -0.018 0.000 0.960 97 L HN 0.423 nan 8.230 nan 0.000 0.465 98 T N -1.997 112.538 114.554 -0.031 0.000 2.671 98 T HA 0.450 4.800 4.350 0.000 0.000 0.300 98 T C -1.526 173.199 174.700 0.043 0.000 1.238 98 T CA -0.786 61.332 62.100 0.030 0.000 1.020 98 T CB 2.324 71.230 68.868 0.064 0.000 1.503 98 T HN 0.034 nan 8.240 nan 0.000 0.497 99 E N -0.106 120.180 120.200 0.144 0.000 2.356 99 E HA 0.606 4.956 4.350 0.000 0.000 0.275 99 E C -1.649 175.138 176.600 0.312 0.000 0.904 99 E CA -0.858 55.639 56.400 0.161 0.000 0.757 99 E CB 2.759 32.602 29.700 0.237 0.000 1.232 99 E HN 0.324 nan 8.360 nan 0.000 0.442 100 V N 2.550 122.572 119.914 0.180 0.000 2.357 100 V HA 0.384 4.504 4.120 0.000 0.000 0.284 100 V C -0.917 175.293 176.094 0.194 0.000 1.018 100 V CA -0.657 61.827 62.300 0.306 0.000 0.841 100 V CB 0.144 32.041 31.823 0.123 0.000 0.991 100 V HN 0.593 nan 8.190 nan 0.000 0.437 101 W N 2.667 124.118 121.300 0.253 0.000 2.630 101 W HA 0.726 5.386 4.660 0.000 0.000 0.365 101 W C 0.919 177.545 176.519 0.179 0.000 1.270 101 W CA -0.251 57.174 57.345 0.133 0.000 1.291 101 W CB 1.244 30.683 29.460 -0.035 0.000 1.440 101 W HN 0.621 nan 8.180 nan 0.000 0.652 102 T N -2.998 111.790 114.554 0.389 0.000 2.780 102 T HA 0.392 4.742 4.350 0.000 0.000 0.263 102 T C -0.126 174.502 174.700 -0.120 0.000 0.993 102 T CA -0.390 61.757 62.100 0.080 0.000 1.010 102 T CB 1.200 70.020 68.868 -0.080 0.000 1.642 102 T HN 0.430 nan 8.240 nan 0.000 0.587 103 D N -0.902 119.261 120.400 -0.394 0.000 2.415 103 D HA 0.113 4.754 4.640 0.000 0.000 0.269 103 D C -0.107 175.742 176.300 -0.752 0.000 1.099 103 D CA -0.044 53.680 54.000 -0.460 0.000 0.865 103 D CB 0.507 41.236 40.800 -0.120 0.000 1.359 103 D HN 0.616 nan 8.370 nan 0.000 0.506 104 E N 0.929 120.777 120.200 -0.586 0.000 2.070 104 E HA 0.310 4.660 4.350 0.000 0.000 0.282 104 E C -0.808 175.553 176.600 -0.398 0.000 1.104 104 E CA 0.008 56.201 56.400 -0.345 0.000 0.876 104 E CB 0.527 30.146 29.700 -0.135 0.000 1.055 104 E HN 0.057 nan 8.360 nan 0.000 0.401 105 F N 0.893 120.921 119.950 0.130 0.000 2.492 105 F HA 0.189 4.716 4.527 0.000 0.000 0.327 105 F C 0.807 176.705 175.800 0.163 0.000 1.079 105 F CA -1.154 56.943 58.000 0.161 0.000 0.967 105 F CB 1.209 40.280 39.000 0.119 0.000 1.169 105 F HN 0.430 nan 8.300 nan 0.000 0.472 106 H N 1.611 120.887 119.070 0.343 0.000 2.886 106 H HA -0.014 4.542 4.556 0.000 0.000 0.329 106 H C 1.267 176.693 175.328 0.164 0.000 1.044 106 H CA 0.578 56.767 56.048 0.234 0.000 1.456 106 H CB 1.472 31.412 29.762 0.297 0.000 1.464 106 H HN 0.902 nan 8.280 nan 0.000 0.573 107 S N 3.268 118.722 115.700 -0.411 0.000 2.432 107 S HA -0.259 4.211 4.470 0.000 0.000 0.243 107 S C 0.781 175.246 174.600 -0.225 0.000 1.069 107 S CA 1.984 60.008 58.200 -0.294 0.000 1.047 107 S CB -0.130 62.886 63.200 -0.306 0.000 0.854 107 S HN 0.831 nan 8.310 nan 0.000 0.474 108 E N -0.042 119.988 120.200 -0.283 0.000 2.736 108 E HA 0.343 4.693 4.350 0.000 0.000 0.208 108 E C 0.576 177.193 176.600 0.029 0.000 0.996 108 E CA -0.229 56.138 56.400 -0.055 0.000 1.104 108 E CB 0.607 30.305 29.700 -0.004 0.000 1.111 108 E HN 0.359 nan 8.360 nan 0.000 0.455 109 L N 1.668 122.895 121.223 0.006 0.000 2.478 109 L HA -0.039 4.301 4.340 0.000 0.000 0.223 109 L C 1.497 178.305 176.870 -0.103 0.000 1.140 109 L CA 1.432 56.222 54.840 -0.083 0.000 0.842 109 L CB 0.095 42.079 42.059 -0.126 0.000 0.953 109 L HN 0.134 nan 8.230 nan 0.000 0.452 110 D N -1.407 118.940 120.400 -0.089 0.000 2.336 110 D HA -0.146 4.494 4.640 0.000 0.000 0.229 110 D C 1.635 177.896 176.300 -0.064 0.000 1.061 110 D CA 0.201 54.142 54.000 -0.098 0.000 0.875 110 D CB -0.170 40.573 40.800 -0.094 0.000 0.904 110 D HN 0.373 nan 8.370 nan 0.000 0.525 111 R N -0.386 120.088 120.500 -0.043 0.000 2.276 111 R HA 0.105 4.445 4.340 0.000 0.000 0.196 111 R C 1.127 177.414 176.300 -0.021 0.000 0.961 111 R CA 0.771 56.857 56.100 -0.023 0.000 1.024 111 R CB 0.444 30.742 30.300 -0.003 0.000 0.940 111 R HN 0.146 nan 8.270 nan 0.000 0.480 112 T N -0.461 114.073 114.554 -0.033 0.000 3.174 112 T HA 0.267 4.617 4.350 0.000 0.000 0.252 112 T C 0.426 175.102 174.700 -0.040 0.000 0.984 112 T CA 0.037 62.123 62.100 -0.023 0.000 1.113 112 T CB 0.431 69.294 68.868 -0.008 0.000 1.088 112 T HN -0.091 nan 8.240 nan 0.000 0.442 113 L N 1.551 122.731 121.223 -0.071 0.000 2.358 113 L HA 0.555 4.895 4.340 0.000 0.000 0.268 113 L C -0.611 176.169 176.870 -0.149 0.000 1.032 113 L CA -1.037 53.742 54.840 -0.101 0.000 0.805 113 L CB 0.811 42.801 42.059 -0.115 0.000 1.253 113 L HN -0.017 nan 8.230 nan 0.000 0.452 114 D N 1.601 121.896 120.400 -0.174 0.000 2.522 114 D HA 0.198 4.838 4.640 0.000 0.000 0.218 114 D C -0.235 175.890 176.300 -0.292 0.000 1.149 114 D CA -0.123 53.764 54.000 -0.188 0.000 0.981 114 D CB 0.989 41.697 40.800 -0.154 0.000 1.041 114 D HN 0.085 nan 8.370 nan 0.000 0.518 115 V N 3.346 123.055 119.914 -0.343 0.000 2.752 115 V HA -0.054 4.066 4.120 0.000 0.000 0.306 115 V C -1.752 174.063 176.094 -0.465 0.000 1.099 115 V CA -0.763 61.206 62.300 -0.551 0.000 1.240 115 V CB -0.335 31.117 31.823 -0.619 0.000 0.887 115 V HN 0.318 nan 8.190 nan 0.000 0.499 116 P HA 0.184 nan 4.420 nan 0.000 0.267 116 P C 0.349 177.606 177.300 -0.071 0.000 1.209 116 P CA 0.042 62.951 63.100 -0.319 0.000 0.763 116 P CB 0.561 32.016 31.700 -0.410 0.000 0.816 117 E N 0.748 120.923 120.200 -0.042 0.000 2.372 117 E HA 0.061 4.411 4.350 0.000 0.000 0.201 117 E C -0.299 176.333 176.600 0.053 0.000 0.938 117 E CA 0.358 56.774 56.400 0.027 0.000 0.944 117 E CB 0.432 30.130 29.700 -0.004 0.000 0.937 117 E HN 0.491 nan 8.360 nan 0.000 0.495 118 D N 0.198 120.622 120.400 0.040 0.000 2.575 118 D HA 0.225 4.865 4.640 0.000 0.000 0.250 118 D C -1.421 174.949 176.300 0.115 0.000 1.279 118 D CA -0.278 53.761 54.000 0.064 0.000 0.925 118 D CB 1.508 42.327 40.800 0.032 0.000 1.261 118 D HN 0.020 nan 8.370 nan 0.000 0.567 119 H N 0.463 119.545 119.070 0.019 0.000 2.930 119 H HA 0.269 4.825 4.556 0.000 0.000 0.371 119 H C -1.619 173.739 175.328 0.049 0.000 1.169 119 H CA -0.614 55.452 56.048 0.029 0.000 1.157 119 H CB 1.894 31.688 29.762 0.053 0.000 1.789 119 H HN 0.058 nan 8.280 nan 0.000 0.547 120 D N 5.333 125.455 120.400 -0.463 0.000 2.493 120 D HA 0.207 4.847 4.640 0.000 0.000 0.235 120 D C -1.875 174.101 176.300 -0.540 0.000 1.117 120 D CA -2.062 51.724 54.000 -0.356 0.000 0.930 120 D CB 1.254 41.953 40.800 -0.167 0.000 1.010 120 D HN 0.400 nan 8.370 nan 0.000 0.514 121 P HA -0.130 nan 4.420 nan 0.000 0.215 121 P C 0.570 177.816 177.300 -0.091 0.000 1.157 121 P CA 1.194 64.173 63.100 -0.202 0.000 0.874 121 P CB 0.452 32.140 31.700 -0.021 0.000 0.790 122 D N -0.522 119.832 120.400 -0.075 0.000 2.097 122 D HA -0.152 4.488 4.640 0.000 0.000 0.195 122 D C 2.096 178.377 176.300 -0.032 0.000 0.989 122 D CA 1.570 55.548 54.000 -0.037 0.000 0.827 122 D CB -0.903 39.880 40.800 -0.029 0.000 0.966 122 D HN 0.038 nan 8.370 nan 0.000 0.456 123 A N 1.035 123.825 122.820 -0.050 0.000 1.892 123 A HA -0.157 4.163 4.320 0.000 0.000 0.218 123 A C 2.290 179.869 177.584 -0.008 0.000 1.188 123 A CA 2.393 54.413 52.037 -0.029 0.000 0.631 123 A CB -1.139 17.838 19.000 -0.038 0.000 0.822 123 A HN 0.259 nan 8.150 nan 0.000 0.447 124 A N -0.607 122.206 122.820 -0.011 0.000 1.865 124 A HA -0.222 4.098 4.320 0.000 0.000 0.217 124 A C 2.064 179.672 177.584 0.038 0.000 1.191 124 A CA 1.923 53.986 52.037 0.044 0.000 0.623 124 A CB -0.668 18.397 19.000 0.109 0.000 0.826 124 A HN 0.678 nan 8.150 nan 0.000 0.444 125 E N -0.480 119.736 120.200 0.026 0.000 2.118 125 E HA -0.254 4.096 4.350 0.000 0.000 0.195 125 E C 2.026 178.641 176.600 0.025 0.000 0.992 125 E CA 1.385 57.800 56.400 0.025 0.000 0.804 125 E CB -0.124 29.587 29.700 0.017 0.000 0.741 125 E HN 0.767 nan 8.360 nan 0.000 0.458 126 E N 0.398 120.609 120.200 0.018 0.000 2.017 126 E HA -0.290 4.060 4.350 0.000 0.000 0.193 126 E C 2.205 178.822 176.600 0.027 0.000 0.997 126 E CA 1.392 57.803 56.400 0.020 0.000 0.804 126 E CB -0.121 29.585 29.700 0.011 0.000 0.757 126 E HN 0.272 nan 8.360 nan 0.000 0.448 127 Q N 0.435 120.251 119.800 0.027 0.000 2.173 127 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 127 Q C 2.152 178.177 176.000 0.041 0.000 0.989 127 Q CA 2.057 57.879 55.803 0.032 0.000 0.872 127 Q CB -0.171 28.586 28.738 0.032 0.000 0.909 127 Q HN 0.421 nan 8.270 nan 0.000 0.420 128 I N -0.109 120.487 120.570 0.043 0.000 2.252 128 I HA -0.257 3.913 4.170 0.000 0.000 0.245 128 I C 2.425 178.589 176.117 0.079 0.000 1.102 128 I CA 1.140 62.470 61.300 0.050 0.000 1.385 128 I CB -0.278 37.744 38.000 0.036 0.000 1.064 128 I HN 0.212 nan 8.210 nan 0.000 0.414 129 R N 0.622 121.167 120.500 0.075 0.000 2.115 129 R HA -0.128 4.212 4.340 0.000 0.000 0.230 129 R C 1.746 178.097 176.300 0.085 0.000 1.111 129 R CA 1.199 57.361 56.100 0.103 0.000 0.976 129 R CB -0.342 30.000 30.300 0.071 0.000 0.870 129 R HN 0.417 nan 8.270 nan 0.000 0.445 130 D N 1.034 121.467 120.400 0.055 0.000 2.097 130 D HA -0.102 4.538 4.640 0.000 0.000 0.197 130 D C 1.936 178.265 176.300 0.048 0.000 0.984 130 D CA 1.438 55.460 54.000 0.036 0.000 0.826 130 D CB -0.216 40.601 40.800 0.028 0.000 0.973 130 D HN 0.183 nan 8.370 nan 0.000 0.460 131 A N 1.032 123.893 122.820 0.068 0.000 1.892 131 A HA -0.275 4.045 4.320 0.000 0.000 0.218 131 A C 2.086 179.742 177.584 0.120 0.000 1.188 131 A CA 2.163 54.247 52.037 0.079 0.000 0.631 131 A CB -1.060 17.987 19.000 0.079 0.000 0.822 131 A HN 0.296 nan 8.150 nan 0.000 0.447 132 H N 0.059 119.141 119.070 0.019 0.000 2.387 132 H HA -0.069 4.487 4.556 0.000 0.000 0.299 132 H C 1.868 177.204 175.328 0.014 0.000 1.090 132 H CA 1.956 58.014 56.048 0.017 0.000 1.332 132 H CB -0.261 29.509 29.762 0.014 0.000 1.386 132 H HN 0.660 nan 8.280 nan 0.000 0.516 133 E N -0.384 119.766 120.200 -0.084 0.000 2.077 133 E HA -0.122 4.228 4.350 0.000 0.000 0.193 133 E C 2.196 178.748 176.600 -0.081 0.000 0.989 133 E CA 0.931 57.245 56.400 -0.144 0.000 0.800 133 E CB -0.136 29.523 29.700 -0.069 0.000 0.746 133 E HN 0.586 nan 8.360 nan 0.000 0.452 134 A N 0.242 123.051 122.820 -0.018 0.000 2.167 134 A HA 0.137 4.457 4.320 0.000 0.000 0.214 134 A C 1.680 179.274 177.584 0.017 0.000 1.151 134 A CA 0.948 52.986 52.037 0.002 0.000 0.735 134 A CB -0.344 18.668 19.000 0.020 0.000 0.802 134 A HN 0.346 nan 8.150 nan 0.000 0.467 135 G N -0.499 108.323 108.800 0.037 0.000 2.212 135 G HA2 -0.194 3.766 3.960 0.000 0.000 0.255 135 G HA3 -0.194 3.766 3.960 0.000 0.000 0.255 135 G C -0.009 174.938 174.900 0.077 0.000 1.062 135 G CA 0.411 45.554 45.100 0.071 0.000 0.815 135 G HN 0.491 nan 8.290 nan 0.000 0.497 136 D N -0.868 119.583 120.400 0.086 0.000 2.433 136 D HA 0.114 4.754 4.640 0.000 0.000 0.211 136 D C 1.055 177.408 176.300 0.088 0.000 1.114 136 D CA -0.385 53.661 54.000 0.076 0.000 0.837 136 D CB 0.696 41.536 40.800 0.067 0.000 0.984 136 D HN 0.406 nan 8.370 nan 0.000 0.505 137 L N 2.170 123.457 121.223 0.106 0.000 2.433 137 L HA 0.357 4.697 4.340 0.000 0.000 0.275 137 L C 0.646 177.557 176.870 0.068 0.000 1.128 137 L CA 0.133 55.025 54.840 0.086 0.000 0.875 137 L CB 0.625 42.726 42.059 0.070 0.000 1.171 137 L HN -0.091 nan 8.230 nan 0.000 0.463 138 G N 3.782 112.637 108.800 0.092 0.000 2.522 138 G HA2 0.303 4.263 3.960 0.000 0.000 0.304 138 G HA3 0.303 4.263 3.960 0.000 0.000 0.304 138 G C -0.646 174.291 174.900 0.061 0.000 1.210 138 G CA -0.269 44.880 45.100 0.082 0.000 0.960 138 G HN 0.862 nan 8.290 nan 0.000 0.497 139 D N -1.102 119.298 120.400 0.000 0.000 2.404 139 D HA -0.091 4.549 4.640 0.000 0.000 0.229 139 D C -0.268 176.040 176.300 0.013 0.000 1.292 139 D CA 0.589 54.563 54.000 -0.044 0.000 0.887 139 D CB 0.414 41.142 40.800 -0.120 0.000 1.246 139 D HN 0.178 nan 8.370 nan 0.000 0.524 140 L N 0.051 121.246 121.223 -0.046 0.000 2.381 140 L HA 0.533 4.873 4.340 0.000 0.000 0.274 140 L C 0.397 177.215 176.870 -0.087 0.000 0.988 140 L CA -0.831 53.998 54.840 -0.019 0.000 0.824 140 L CB 1.742 43.766 42.059 -0.058 0.000 1.263 140 L HN 0.321 nan 8.230 nan 0.000 0.410 141 R N 3.417 123.902 120.500 -0.025 0.000 2.837 141 R HA 0.779 5.119 4.340 0.000 0.000 0.271 141 R C -1.412 174.835 176.300 -0.088 0.000 0.993 141 R CA -0.999 55.040 56.100 -0.102 0.000 0.931 141 R CB 2.456 32.725 30.300 -0.051 0.000 1.206 141 R HN 0.429 nan 8.270 nan 0.000 0.474 142 L N 2.317 123.463 121.223 -0.128 0.000 2.322 142 L HA 0.466 4.806 4.340 0.000 0.000 0.281 142 L C -0.266 176.542 176.870 -0.103 0.000 1.014 142 L CA -1.145 53.608 54.840 -0.145 0.000 0.815 142 L CB 1.532 43.481 42.059 -0.183 0.000 1.247 142 L HN 0.355 nan 8.230 nan 0.000 0.421 143 I N 2.371 122.845 120.570 -0.159 0.000 2.452 143 I HA 0.187 4.357 4.170 0.000 0.000 0.287 143 I C 0.408 176.490 176.117 -0.058 0.000 1.079 143 I CA 0.486 61.720 61.300 -0.109 0.000 1.387 143 I CB 0.722 38.574 38.000 -0.248 0.000 1.404 143 I HN 0.616 nan 8.210 nan 0.000 0.522 144 T N 6.463 121.043 114.554 0.044 0.000 2.924 144 T HA 0.583 4.933 4.350 0.000 0.000 0.291 144 T C -0.366 174.425 174.700 0.152 0.000 1.045 144 T CA -0.538 61.616 62.100 0.091 0.000 1.015 144 T CB 2.306 71.239 68.868 0.108 0.000 1.103 144 T HN 0.707 nan 8.240 nan 0.000 0.496 145 H N -0.730 118.381 119.070 0.068 0.000 3.008 145 H HA 0.645 5.201 4.556 0.000 0.000 0.354 145 H C -1.012 174.320 175.328 0.007 0.000 1.252 145 H CA -0.864 55.214 56.048 0.050 0.000 1.117 145 H CB 1.267 31.080 29.762 0.086 0.000 1.857 145 H HN 0.714 nan 8.280 nan 0.000 0.547 146 T N -0.964 113.646 114.554 0.093 0.000 2.923 146 T HA 0.498 4.848 4.350 0.000 0.000 0.281 146 T C 0.027 174.796 174.700 0.115 0.000 0.995 146 T CA -0.799 61.307 62.100 0.010 0.000 0.985 146 T CB 1.372 70.315 68.868 0.125 0.000 1.114 146 T HN 0.351 nan 8.240 nan 0.000 0.548 147 V N 2.519 122.440 119.914 0.012 0.000 2.271 147 V HA 0.273 4.393 4.120 0.000 0.000 0.259 147 V C -1.864 174.225 176.094 -0.008 0.000 1.030 147 V CA -1.532 60.722 62.300 -0.078 0.000 0.957 147 V CB 0.358 32.038 31.823 -0.239 0.000 1.186 147 V HN 0.714 nan 8.190 nan 0.000 0.471 148 P HA -0.181 nan 4.420 nan 0.000 0.217 148 P C 1.336 178.581 177.300 -0.091 0.000 1.148 148 P CA 1.246 64.261 63.100 -0.142 0.000 0.834 148 P CB 0.350 31.968 31.700 -0.138 0.000 0.783 149 D N -0.935 119.468 120.400 0.005 0.000 2.263 149 D HA -0.113 4.527 4.640 0.000 0.000 0.208 149 D C 1.743 178.059 176.300 0.027 0.000 0.971 149 D CA 1.057 55.081 54.000 0.041 0.000 0.867 149 D CB -0.476 40.413 40.800 0.149 0.000 0.929 149 D HN 0.043 nan 8.370 nan 0.000 0.492 150 A N -0.567 122.262 122.820 0.014 0.000 2.169 150 A HA 0.157 4.477 4.320 0.000 0.000 0.212 150 A C 0.657 178.252 177.584 0.017 0.000 1.153 150 A CA 0.141 52.194 52.037 0.026 0.000 0.756 150 A CB 0.421 19.438 19.000 0.029 0.000 0.813 150 A HN 0.072 nan 8.150 nan 0.000 0.471 151 V N 0.820 120.719 119.914 -0.026 0.000 2.275 151 V HA 0.201 4.322 4.120 0.000 0.000 0.272 151 V C -1.918 174.122 176.094 -0.090 0.000 1.028 151 V CA -1.073 61.203 62.300 -0.040 0.000 0.810 151 V CB 1.214 32.991 31.823 -0.077 0.000 1.043 151 V HN 0.161 nan 8.190 nan 0.000 0.453 152 P HA -0.106 nan 4.420 nan 0.000 0.215 152 P C 1.782 178.984 177.300 -0.163 0.000 1.157 152 P CA 1.285 64.333 63.100 -0.087 0.000 0.868 152 P CB 0.258 31.927 31.700 -0.051 0.000 0.788 153 S N -1.102 114.444 115.700 -0.256 0.000 2.440 153 S HA -0.052 4.418 4.470 0.000 0.000 0.238 153 S C 0.925 175.256 174.600 -0.448 0.000 1.010 153 S CA 0.670 58.569 58.200 -0.502 0.000 0.972 153 S CB -0.671 61.863 63.200 -1.109 0.000 0.774 153 S HN -0.047 nan 8.310 nan 0.000 0.501 154 V N 3.078 122.812 119.914 -0.300 0.000 2.364 154 V HA 0.181 4.301 4.120 0.000 0.000 0.272 154 V C -1.541 174.451 176.094 -0.171 0.000 1.036 154 V CA -1.619 60.545 62.300 -0.227 0.000 0.880 154 V CB 1.111 32.735 31.823 -0.332 0.000 0.991 154 V HN 0.113 nan 8.190 nan 0.000 0.460 155 P HA -0.160 nan 4.420 nan 0.000 0.216 155 P C 0.443 177.705 177.300 -0.064 0.000 1.153 155 P CA 1.096 64.150 63.100 -0.076 0.000 0.858 155 P CB 0.059 31.730 31.700 -0.049 0.000 0.789 156 K N 0.052 120.412 120.400 -0.068 0.000 2.319 156 K HA 0.097 4.417 4.320 0.000 0.000 0.265 156 K C 0.404 176.980 176.600 -0.041 0.000 1.000 156 K CA 0.238 56.500 56.287 -0.041 0.000 0.943 156 K CB 0.849 33.338 32.500 -0.018 0.000 0.950 156 K HN -0.022 nan 8.250 nan 0.000 0.485 157 K N 0.575 120.976 120.400 0.000 0.000 2.474 157 K HA 0.042 4.362 4.320 0.000 0.000 0.202 157 K C 0.046 176.684 176.600 0.064 0.000 1.248 157 K CA -0.179 56.128 56.287 0.034 0.000 0.946 157 K CB 0.583 33.104 32.500 0.035 0.000 1.102 157 K HN 0.488 nan 8.250 nan 0.000 0.541 158 K N 3.268 123.696 120.400 0.046 0.000 2.430 158 K HA 0.052 4.372 4.320 0.000 0.000 0.280 158 K C -2.633 174.015 176.600 0.081 0.000 1.063 158 K CA -1.309 55.010 56.287 0.052 0.000 1.071 158 K CB 0.402 32.924 32.500 0.038 0.000 0.899 158 K HN -0.197 nan 8.250 nan 0.000 0.473 159 P HA 0.100 nan 4.420 nan 0.000 0.274 159 P C -1.274 176.111 177.300 0.141 0.000 1.231 159 P CA -0.276 62.915 63.100 0.152 0.000 0.790 159 P CB 0.669 32.461 31.700 0.153 0.000 0.951 160 D N 1.158 121.668 120.400 0.182 0.000 2.232 160 D HA 0.237 4.877 4.640 0.000 0.000 0.242 160 D C -0.389 175.994 176.300 0.138 0.000 1.093 160 D CA -0.038 54.042 54.000 0.133 0.000 0.845 160 D CB 1.114 41.981 40.800 0.112 0.000 1.124 160 D HN -0.022 nan 8.370 nan 0.000 0.467 161 V N 4.319 124.303 119.914 0.117 0.000 2.435 161 V HA 0.546 4.666 4.120 0.000 0.000 0.290 161 V C 0.404 176.562 176.094 0.106 0.000 1.030 161 V CA -0.547 61.836 62.300 0.138 0.000 0.881 161 V CB 1.358 33.261 31.823 0.133 0.000 0.983 161 V HN 0.504 nan 8.190 nan 0.000 0.445 162 M N 2.572 122.240 119.600 0.113 0.000 2.465 162 M HA 0.646 5.126 4.480 0.000 0.000 0.284 162 M C -1.184 175.203 176.300 0.146 0.000 1.212 162 M CA -0.628 54.743 55.300 0.119 0.000 0.910 162 M CB 2.299 34.960 32.600 0.102 0.000 1.725 162 M HN 0.637 nan 8.290 nan 0.000 0.477 163 E N 1.525 121.833 120.200 0.180 0.000 2.200 163 E HA 0.529 4.879 4.350 0.000 0.000 0.283 163 E C -1.216 175.529 176.600 0.242 0.000 1.015 163 E CA -0.089 56.416 56.400 0.175 0.000 0.819 163 E CB 1.263 31.083 29.700 0.200 0.000 1.081 163 E HN 0.729 nan 8.360 nan 0.000 0.397 164 T N 4.388 118.990 114.554 0.081 0.000 2.824 164 T HA 0.280 4.630 4.350 0.000 0.000 0.282 164 T C -0.224 174.185 174.700 -0.485 0.000 0.993 164 T CA -0.679 61.372 62.100 -0.081 0.000 0.967 164 T CB 1.225 70.145 68.868 0.086 0.000 0.960 164 T HN 0.476 nan 8.240 nan 0.000 0.441 165 R N 2.021 121.759 120.500 -1.270 0.000 2.694 165 R HA 0.432 4.772 4.340 0.000 0.000 0.268 165 R C -1.025 174.915 176.300 -0.599 0.000 1.061 165 R CA -0.196 55.273 56.100 -1.052 0.000 1.133 165 R CB 0.316 29.567 30.300 -1.747 0.000 1.020 165 R HN 0.410 nan 8.270 nan 0.000 0.475 166 V N 3.450 123.139 119.914 -0.375 0.000 2.350 166 V HA 0.440 4.560 4.120 0.000 0.000 0.285 166 V C 0.367 176.358 176.094 -0.172 0.000 1.014 166 V CA -0.582 61.585 62.300 -0.222 0.000 0.831 166 V CB 1.407 33.138 31.823 -0.154 0.000 1.000 166 V HN 0.938 nan 8.190 nan 0.000 0.433 167 G N 2.574 111.289 108.800 -0.142 0.000 2.372 167 G HA2 0.771 4.731 3.960 0.000 0.000 0.323 167 G HA3 0.771 4.731 3.960 0.000 0.000 0.323 167 G C -0.122 174.733 174.900 -0.076 0.000 1.152 167 G CA -0.051 44.987 45.100 -0.103 0.000 0.906 167 G HN 1.080 nan 8.290 nan 0.000 0.460 168 G N -0.070 108.690 108.800 -0.067 0.000 2.682 168 G HA2 0.629 4.589 3.960 0.000 0.000 0.303 168 G HA3 0.629 4.589 3.960 0.000 0.000 0.303 168 G C 0.730 175.592 174.900 -0.063 0.000 1.341 168 G CA 0.390 45.448 45.100 -0.071 0.000 0.784 168 G HN 0.973 nan 8.290 nan 0.000 0.497 169 G N 0.304 109.063 108.800 -0.068 0.000 2.950 169 G HA2 0.224 4.184 3.960 0.000 0.000 0.190 169 G HA3 0.224 4.184 3.960 0.000 0.000 0.190 169 G C 1.267 176.145 174.900 -0.038 0.000 1.458 169 G CA 1.993 47.062 45.100 -0.051 0.000 0.800 169 G HN 1.770 nan 8.290 nan 0.000 0.685 170 S N -0.626 115.057 115.700 -0.029 0.000 2.669 170 S HA 0.336 4.806 4.470 0.000 0.000 0.270 170 S C 1.555 176.132 174.600 -0.038 0.000 1.225 170 S CA 0.096 58.286 58.200 -0.016 0.000 0.991 170 S CB 1.624 64.829 63.200 0.008 0.000 0.987 170 S HN 1.067 nan 8.310 nan 0.000 0.552 171 V N -0.496 119.385 119.914 -0.055 0.000 2.358 171 V HA -0.083 4.037 4.120 0.000 0.000 0.246 171 V C 2.257 178.246 176.094 -0.176 0.000 1.047 171 V CA 1.872 64.080 62.300 -0.153 0.000 1.035 171 V CB -1.890 29.772 31.823 -0.268 0.000 0.658 171 V HN 0.822 nan 8.190 nan 0.000 0.452 172 S N 0.392 116.049 115.700 -0.072 0.000 2.356 172 S HA -0.206 4.264 4.470 0.000 0.000 0.223 172 S C 1.834 176.436 174.600 0.003 0.000 1.032 172 S CA 1.783 59.994 58.200 0.018 0.000 1.005 172 S CB -0.588 62.702 63.200 0.151 0.000 0.867 172 S HN 0.692 nan 8.310 nan 0.000 0.449 173 D N 1.353 121.753 120.400 0.001 0.000 2.084 173 D HA -0.137 4.503 4.640 0.000 0.000 0.194 173 D C 2.264 178.568 176.300 0.006 0.000 0.990 173 D CA 1.245 55.243 54.000 -0.002 0.000 0.826 173 D CB -0.146 40.643 40.800 -0.019 0.000 0.971 173 D HN 0.495 nan 8.370 nan 0.000 0.453 174 R N 1.096 121.590 120.500 -0.011 0.000 2.148 174 R HA -0.002 4.338 4.340 0.000 0.000 0.223 174 R C 2.536 178.845 176.300 0.014 0.000 1.088 174 R CA 0.504 56.619 56.100 0.025 0.000 0.985 174 R CB -0.768 29.526 30.300 -0.011 0.000 0.880 174 R HN 0.187 nan 8.270 nan 0.000 0.451 175 L N 1.334 122.536 121.223 -0.035 0.000 2.017 175 L HA -0.186 4.154 4.340 0.000 0.000 0.208 175 L C 1.452 178.310 176.870 -0.021 0.000 1.073 175 L CA 1.853 56.663 54.840 -0.050 0.000 0.745 175 L CB -0.344 41.669 42.059 -0.075 0.000 0.894 175 L HN 0.222 nan 8.230 nan 0.000 0.432 176 D N -1.022 119.381 120.400 0.005 0.000 2.097 176 D HA -0.275 4.365 4.640 0.000 0.000 0.195 176 D C 1.970 178.288 176.300 0.030 0.000 0.989 176 D CA 1.727 55.738 54.000 0.017 0.000 0.827 176 D CB -0.338 40.479 40.800 0.028 0.000 0.966 176 D HN 0.520 nan 8.370 nan 0.000 0.456 177 H N 1.080 120.119 119.070 -0.052 0.000 2.390 177 H HA -0.078 4.478 4.556 0.000 0.000 0.298 177 H C 1.780 177.064 175.328 -0.072 0.000 1.106 177 H CA 1.950 57.961 56.048 -0.061 0.000 1.297 177 H CB -0.198 29.522 29.762 -0.069 0.000 1.375 177 H HN 0.087 nan 8.280 nan 0.000 0.509 178 A N 0.585 123.303 122.820 -0.170 0.000 1.841 178 A HA -0.076 4.244 4.320 0.000 0.000 0.214 178 A C 2.652 180.119 177.584 -0.195 0.000 1.195 178 A CA 1.433 53.326 52.037 -0.240 0.000 0.611 178 A CB -1.013 17.899 19.000 -0.147 0.000 0.835 178 A HN 0.448 nan 8.150 nan 0.000 0.443 179 L N -0.175 120.981 121.223 -0.112 0.000 2.043 179 L HA -0.277 4.063 4.340 0.000 0.000 0.212 179 L C 2.253 179.073 176.870 -0.083 0.000 1.075 179 L CA 1.717 56.511 54.840 -0.078 0.000 0.752 179 L CB -0.883 41.153 42.059 -0.038 0.000 0.891 179 L HN 0.397 nan 8.230 nan 0.000 0.432 180 D N 0.273 120.621 120.400 -0.087 0.000 2.104 180 D HA -0.194 4.446 4.640 0.000 0.000 0.194 180 D C 2.263 178.501 176.300 -0.103 0.000 0.994 180 D CA 1.505 55.463 54.000 -0.070 0.000 0.830 180 D CB -0.164 40.616 40.800 -0.034 0.000 0.959 180 D HN 0.363 nan 8.370 nan 0.000 0.452 181 I N 0.783 121.237 120.570 -0.193 0.000 2.127 181 I HA -0.255 3.915 4.170 0.000 0.000 0.241 181 I C 2.591 178.630 176.117 -0.129 0.000 1.075 181 I CA 0.769 61.953 61.300 -0.193 0.000 1.334 181 I CB -0.477 37.328 38.000 -0.325 0.000 1.040 181 I HN -0.108 nan 8.210 nan 0.000 0.405 182 V N 0.909 120.740 119.914 -0.139 0.000 2.220 182 V HA -0.284 3.836 4.120 0.000 0.000 0.246 182 V C 2.560 178.620 176.094 -0.056 0.000 1.049 182 V CA 1.971 64.212 62.300 -0.099 0.000 1.003 182 V CB -0.781 30.977 31.823 -0.108 0.000 0.634 182 V HN 0.413 nan 8.190 nan 0.000 0.444 183 E N 0.310 120.482 120.200 -0.046 0.000 2.086 183 E HA -0.275 4.075 4.350 0.000 0.000 0.205 183 E C 1.863 178.448 176.600 -0.026 0.000 1.027 183 E CA 1.887 58.272 56.400 -0.026 0.000 0.830 183 E CB -0.806 28.882 29.700 -0.020 0.000 0.751 183 E HN 0.676 nan 8.360 nan 0.000 0.456 184 D N -0.705 119.679 120.400 -0.027 0.000 2.212 184 D HA -0.169 4.471 4.640 0.000 0.000 0.197 184 D C 1.658 177.949 176.300 -0.014 0.000 1.004 184 D CA 2.211 56.201 54.000 -0.016 0.000 0.864 184 D CB -0.224 40.570 40.800 -0.011 0.000 1.027 184 D HN 0.451 nan 8.370 nan 0.000 0.455 185 G N -2.967 105.830 108.800 -0.005 0.000 4.211 185 G HA2 0.309 4.269 3.960 0.000 0.000 0.192 185 G HA3 0.309 4.269 3.960 0.000 0.000 0.192 185 G C 0.977 175.900 174.900 0.038 0.000 0.951 185 G CA 0.674 45.779 45.100 0.009 0.000 0.804 185 G HN 0.614 nan 8.290 nan 0.000 0.489 186 G N 0.437 109.250 108.800 0.021 0.000 2.212 186 G HA2 -0.306 3.654 3.960 0.000 0.000 0.266 186 G HA3 -0.306 3.654 3.960 0.000 0.000 0.266 186 G C 0.235 175.230 174.900 0.159 0.000 0.978 186 G CA 0.852 45.972 45.100 0.033 0.000 0.632 186 G HN 0.958 nan 8.290 nan 0.000 0.537 187 E N 1.910 122.190 120.200 0.133 0.000 2.498 187 E HA 0.309 4.659 4.350 0.000 0.000 0.252 187 E C 0.647 177.379 176.600 0.220 0.000 1.025 187 E CA 0.021 56.514 56.400 0.155 0.000 0.938 187 E CB 0.058 29.806 29.700 0.080 0.000 0.947 187 E HN 0.686 nan 8.360 nan 0.000 0.478 188 H N 1.578 120.685 119.070 0.061 0.000 2.985 188 H HA 0.793 5.349 4.556 0.000 0.000 0.360 188 H C -1.522 173.872 175.328 0.111 0.000 1.221 188 H CA -0.978 55.109 56.048 0.064 0.000 1.121 188 H CB 1.110 30.913 29.762 0.069 0.000 1.854 188 H HN 0.431 nan 8.280 nan 0.000 0.551 189 A N 1.113 123.895 122.820 -0.063 0.000 2.485 189 A HA 0.447 4.767 4.320 0.000 0.000 0.292 189 A C 1.110 178.246 177.584 -0.746 0.000 1.147 189 A CA -0.476 51.362 52.037 -0.330 0.000 0.750 189 A CB 1.765 20.660 19.000 -0.175 0.000 1.331 189 A HN 0.787 nan 8.150 nan 0.000 0.419 190 M N 0.825 119.774 119.600 -1.085 0.000 2.144 190 M HA -0.186 4.294 4.480 0.000 0.000 0.260 190 M C 1.371 177.440 176.300 -0.385 0.000 1.067 190 M CA 2.200 56.939 55.300 -0.936 0.000 1.095 190 M CB -0.437 31.798 32.600 -0.607 0.000 1.365 190 M HN 0.788 nan 8.290 nan 0.000 0.406 191 N N 0.740 119.264 118.700 -0.293 0.000 2.069 191 N HA -0.181 4.559 4.740 0.000 0.000 0.191 191 N C 1.161 176.583 175.510 -0.146 0.000 1.031 191 N CA 1.871 54.816 53.050 -0.175 0.000 0.852 191 N CB -0.775 37.627 38.487 -0.142 0.000 1.018 191 N HN 0.493 nan 8.380 nan 0.000 0.423 192 D N 0.310 120.619 120.400 -0.152 0.000 2.309 192 D HA -0.049 4.591 4.640 0.000 0.000 0.212 192 D C 1.814 178.039 176.300 -0.125 0.000 0.968 192 D CA 0.645 54.585 54.000 -0.100 0.000 0.882 192 D CB 0.150 40.928 40.800 -0.037 0.000 0.918 192 D HN 0.428 nan 8.370 nan 0.000 0.503 193 I N -1.798 118.663 120.570 -0.181 0.000 3.565 193 I HA 0.050 4.220 4.170 0.000 0.000 0.287 193 I C 0.163 175.960 176.117 -0.534 0.000 1.193 193 I CA 0.107 61.209 61.300 -0.331 0.000 1.402 193 I CB 0.486 38.302 38.000 -0.306 0.000 1.284 193 I HN -0.243 nan 8.210 nan 0.000 0.454 194 F N 0.693 120.547 119.950 -0.161 0.000 2.556 194 F HA 0.604 5.131 4.527 0.000 0.000 0.327 194 F C 0.193 175.904 175.800 -0.148 0.000 1.059 194 F CA -0.839 57.075 58.000 -0.142 0.000 0.953 194 F CB 1.268 40.161 39.000 -0.178 0.000 1.227 194 F HN -0.212 nan 8.300 nan 0.000 0.478 195 R N 1.341 121.880 120.500 0.065 0.000 2.561 195 R HA 0.796 5.136 4.340 0.000 0.000 0.297 195 R C -1.225 175.066 176.300 -0.015 0.000 0.969 195 R CA -0.680 55.414 56.100 -0.010 0.000 0.879 195 R CB 1.502 31.783 30.300 -0.032 0.000 1.178 195 R HN 0.818 nan 8.270 nan 0.000 0.445 196 A N 2.341 125.132 122.820 -0.048 0.000 2.567 196 A HA 0.392 4.712 4.320 0.000 0.000 0.240 196 A C 1.288 178.829 177.584 -0.071 0.000 1.053 196 A CA 1.142 53.140 52.037 -0.064 0.000 0.755 196 A CB -0.649 18.313 19.000 -0.063 0.000 0.978 196 A HN 1.566 nan 8.150 nan 0.000 0.507 197 G N 1.662 110.396 108.800 -0.110 0.000 2.259 197 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 197 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 197 G C 0.092 174.841 174.900 -0.251 0.000 1.001 197 G CA 0.268 45.273 45.100 -0.157 0.000 0.627 197 G HN 0.852 nan 8.290 nan 0.000 0.501 198 E N -0.356 119.751 120.200 -0.156 0.000 2.345 198 E HA 0.526 4.876 4.350 0.000 0.000 0.259 198 E C -0.707 175.766 176.600 -0.212 0.000 1.117 198 E CA -0.544 55.787 56.400 -0.114 0.000 0.913 198 E CB 0.701 30.438 29.700 0.061 0.000 1.057 198 E HN 0.358 nan 8.360 nan 0.000 0.432 199 Y N 0.137 120.501 120.300 0.106 0.000 2.320 199 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 199 Y C 0.261 176.256 175.900 0.158 0.000 1.055 199 Y CA -0.593 57.570 58.100 0.105 0.000 1.143 199 Y CB 1.570 40.075 38.460 0.076 0.000 1.193 199 Y HN 0.469 nan 8.280 nan 0.000 0.477 200 A N 2.282 125.279 122.820 0.294 0.000 2.430 200 A HA 0.666 4.986 4.320 0.000 0.000 0.300 200 A C -1.435 176.283 177.584 0.223 0.000 1.124 200 A CA -0.913 51.294 52.037 0.284 0.000 0.766 200 A CB 1.127 20.240 19.000 0.188 0.000 1.328 200 A HN 0.629 nan 8.150 nan 0.000 0.424 201 D N 0.921 121.438 120.400 0.195 0.000 2.256 201 D HA 0.474 5.114 4.640 0.000 0.000 0.240 201 D C -0.864 175.544 176.300 0.181 0.000 1.062 201 D CA 0.054 54.145 54.000 0.151 0.000 0.832 201 D CB 1.803 42.666 40.800 0.106 0.000 1.135 201 D HN 0.148 nan 8.370 nan 0.000 0.484 202 V N 1.807 121.772 119.914 0.086 0.000 2.370 202 V HA 0.656 4.776 4.120 0.000 0.000 0.283 202 V C 0.397 176.454 176.094 -0.061 0.000 1.023 202 V CA -0.706 61.556 62.300 -0.064 0.000 0.857 202 V CB 1.250 32.948 31.823 -0.209 0.000 0.985 202 V HN 0.661 nan 8.190 nan 0.000 0.443 203 A N 3.661 126.397 122.820 -0.141 0.000 2.311 203 A HA 1.045 5.365 4.320 0.000 0.000 0.334 203 A C 0.269 177.665 177.584 -0.314 0.000 1.139 203 A CA -0.012 51.862 52.037 -0.272 0.000 0.830 203 A CB 1.710 20.334 19.000 -0.627 0.000 1.234 203 A HN 1.439 nan 8.150 nan 0.000 0.483 204 G N -1.374 107.267 108.800 -0.266 0.000 2.387 204 G HA2 0.502 4.462 3.960 0.000 0.000 0.294 204 G HA3 0.502 4.462 3.960 0.000 0.000 0.294 204 G C -1.718 173.052 174.900 -0.216 0.000 1.509 204 G CA -0.456 44.495 45.100 -0.249 0.000 0.806 204 G HN 1.038 nan 8.290 nan 0.000 0.546 205 V N 2.141 121.911 119.914 -0.240 0.000 2.385 205 V HA 0.459 4.579 4.120 0.000 0.000 0.269 205 V C 1.349 177.310 176.094 -0.221 0.000 1.043 205 V CA 0.118 62.241 62.300 -0.296 0.000 0.906 205 V CB 0.621 32.148 31.823 -0.493 0.000 0.995 205 V HN 1.163 nan 8.190 nan 0.000 0.467 206 T N 3.297 117.753 114.554 -0.164 0.000 2.724 206 T HA 0.114 4.464 4.350 0.000 0.000 0.324 206 T C 0.164 174.827 174.700 -0.061 0.000 1.071 206 T CA -0.441 61.598 62.100 -0.101 0.000 1.061 206 T CB 0.218 69.043 68.868 -0.071 0.000 0.990 206 T HN 0.591 nan 8.240 nan 0.000 0.543 207 K N 0.965 121.344 120.400 -0.034 0.000 2.412 207 K HA 0.389 4.709 4.320 0.000 0.000 0.281 207 K C 0.885 177.486 176.600 0.002 0.000 1.027 207 K CA -0.202 56.086 56.287 0.002 0.000 0.989 207 K CB 0.345 32.837 32.500 -0.013 0.000 0.935 207 K HN 0.792 nan 8.250 nan 0.000 0.475 208 G N 1.881 110.708 108.800 0.044 0.000 2.444 208 G HA2 0.123 4.083 3.960 0.000 0.000 0.268 208 G HA3 0.123 4.083 3.960 0.000 0.000 0.268 208 G C -0.092 174.782 174.900 -0.044 0.000 1.203 208 G CA -0.484 44.614 45.100 -0.004 0.000 0.835 208 G HN 0.625 nan 8.290 nan 0.000 0.543 209 K N 1.112 121.476 120.400 -0.060 0.000 2.533 209 K HA 0.326 4.646 4.320 0.000 0.000 0.202 209 K C 1.235 177.808 176.600 -0.046 0.000 1.096 209 K CA 0.132 56.391 56.287 -0.047 0.000 1.056 209 K CB 1.000 33.475 32.500 -0.041 0.000 0.890 209 K HN 0.970 nan 8.250 nan 0.000 0.552 210 G N 1.940 110.703 108.800 -0.062 0.000 2.564 210 G HA2 -0.362 3.598 3.960 0.000 0.000 0.273 210 G HA3 -0.362 3.598 3.960 0.000 0.000 0.273 210 G C 0.024 174.909 174.900 -0.025 0.000 1.242 210 G CA 0.175 45.244 45.100 -0.052 0.000 0.951 210 G HN 0.302 nan 8.290 nan 0.000 0.564 211 T N -1.199 113.348 114.554 -0.012 0.000 2.856 211 T HA 0.675 5.025 4.350 0.000 0.000 0.292 211 T C -0.232 174.475 174.700 0.011 0.000 0.980 211 T CA -0.069 62.037 62.100 0.009 0.000 1.091 211 T CB 1.904 70.780 68.868 0.014 0.000 0.936 211 T HN 0.760 nan 8.240 nan 0.000 0.503 212 Q N 1.201 121.015 119.800 0.024 0.000 2.456 212 Q HA 0.588 4.928 4.340 0.000 0.000 0.283 212 Q C 0.203 176.236 176.000 0.054 0.000 1.084 212 Q CA -0.763 55.054 55.803 0.024 0.000 0.801 212 Q CB 2.194 30.934 28.738 0.004 0.000 1.434 212 Q HN 1.008 nan 8.270 nan 0.000 0.419 213 G N 0.684 109.518 108.800 0.057 0.000 2.599 213 G HA2 0.341 4.301 3.960 0.000 0.000 0.264 213 G HA3 0.341 4.301 3.960 0.000 0.000 0.264 213 G C -1.817 173.164 174.900 0.134 0.000 1.200 213 G CA -1.018 44.135 45.100 0.088 0.000 0.896 213 G HN 0.315 nan 8.290 nan 0.000 0.536 214 P HA -0.123 nan 4.420 nan 0.000 0.216 214 P C 2.119 179.553 177.300 0.223 0.000 1.150 214 P CA 0.588 63.860 63.100 0.286 0.000 0.843 214 P CB 0.105 31.917 31.700 0.187 0.000 0.787 215 V N 0.467 120.461 119.914 0.134 0.000 2.252 215 V HA -0.296 3.824 4.120 0.000 0.000 0.249 215 V C 2.516 178.655 176.094 0.076 0.000 1.056 215 V CA 2.190 64.549 62.300 0.098 0.000 1.022 215 V CB -0.984 30.881 31.823 0.070 0.000 0.641 215 V HN 0.167 nan 8.190 nan 0.000 0.445 216 K N -0.265 120.167 120.400 0.052 0.000 2.044 216 K HA -0.141 4.179 4.320 0.000 0.000 0.204 216 K C 2.440 179.021 176.600 -0.031 0.000 1.049 216 K CA 1.228 57.522 56.287 0.011 0.000 0.945 216 K CB -0.124 32.377 32.500 0.002 0.000 0.724 216 K HN 0.240 nan 8.250 nan 0.000 0.440 217 R N -0.950 119.528 120.500 -0.037 0.000 2.092 217 R HA -0.115 4.225 4.340 0.000 0.000 0.231 217 R C 0.912 176.945 176.300 -0.444 0.000 1.119 217 R CA 1.791 57.754 56.100 -0.229 0.000 0.970 217 R CB 0.017 30.197 30.300 -0.200 0.000 0.864 217 R HN 0.315 nan 8.270 nan 0.000 0.440 218 W N -1.738 119.564 121.300 0.004 0.000 2.871 218 W HA 0.362 5.022 4.660 0.000 0.000 0.340 218 W C 0.796 177.314 176.519 -0.002 0.000 1.058 218 W CA 0.289 57.634 57.345 -0.000 0.000 1.633 218 W CB 0.906 30.369 29.460 0.006 0.000 1.067 218 W HN 0.253 nan 8.180 nan 0.000 0.554 219 G N 1.532 110.439 108.800 0.178 0.000 2.137 219 G HA2 -0.228 3.732 3.960 0.000 0.000 0.237 219 G HA3 -0.228 3.732 3.960 0.000 0.000 0.237 219 G C 0.108 175.075 174.900 0.112 0.000 1.002 219 G CA 0.012 45.181 45.100 0.114 0.000 0.702 219 G HN 0.405 nan 8.290 nan 0.000 0.515 220 V N -2.480 117.513 119.914 0.131 0.000 3.003 220 V HA 0.672 4.792 4.120 0.000 0.000 0.305 220 V C 0.796 176.930 176.094 0.066 0.000 1.078 220 V CA -0.626 61.727 62.300 0.088 0.000 1.083 220 V CB 1.006 32.878 31.823 0.082 0.000 1.039 220 V HN 0.464 nan 8.190 nan 0.000 0.481 221 Q N 1.221 121.049 119.800 0.048 0.000 2.500 221 Q HA 0.369 4.709 4.340 0.000 0.000 0.215 221 Q C -0.405 175.624 176.000 0.049 0.000 1.062 221 Q CA -0.398 55.431 55.803 0.043 0.000 0.996 221 Q CB 0.664 29.422 28.738 0.033 0.000 1.239 221 Q HN 0.710 nan 8.270 nan 0.000 0.578 222 K N 0.818 121.249 120.400 0.051 0.000 2.139 222 K HA 0.353 4.673 4.320 0.000 0.000 0.243 222 K C -0.269 176.372 176.600 0.067 0.000 0.983 222 K CA -0.943 55.381 56.287 0.061 0.000 0.890 222 K CB 0.881 33.416 32.500 0.058 0.000 1.090 222 K HN 0.321 nan 8.250 nan 0.000 0.445 223 R N 1.805 122.358 120.500 0.088 0.000 2.640 223 R HA 0.059 4.399 4.340 0.000 0.000 0.270 223 R C 0.090 176.461 176.300 0.119 0.000 1.024 223 R CA 0.344 56.509 56.100 0.109 0.000 1.085 223 R CB 0.187 30.584 30.300 0.162 0.000 0.963 223 R HN 0.375 nan 8.270 nan 0.000 0.426 224 K N 0.717 121.208 120.400 0.151 0.000 2.221 224 K HA 0.409 4.729 4.320 0.000 0.000 0.243 224 K C 0.825 177.506 176.600 0.135 0.000 0.968 224 K CA -0.087 56.279 56.287 0.131 0.000 0.846 224 K CB 1.586 34.153 32.500 0.110 0.000 1.141 224 K HN 0.734 nan 8.250 nan 0.000 0.434 225 G N 2.020 110.857 108.800 0.062 0.000 2.652 225 G HA2 -0.429 3.531 3.960 0.000 0.000 0.318 225 G HA3 -0.429 3.531 3.960 0.000 0.000 0.318 225 G C 1.011 175.885 174.900 -0.043 0.000 1.295 225 G CA 1.062 46.163 45.100 0.002 0.000 0.999 225 G HN 0.690 nan 8.290 nan 0.000 0.548 226 K N -0.282 120.017 120.400 -0.168 0.000 2.152 226 K HA -0.156 4.164 4.320 0.000 0.000 0.206 226 K C 2.288 178.798 176.600 -0.149 0.000 1.048 226 K CA 1.860 58.035 56.287 -0.186 0.000 0.933 226 K CB -0.276 32.066 32.500 -0.264 0.000 0.721 226 K HN 0.661 nan 8.250 nan 0.000 0.447 227 H N -0.430 118.663 119.070 0.038 0.000 2.456 227 H HA -0.067 4.489 4.556 0.000 0.000 0.296 227 H C 1.832 177.220 175.328 0.100 0.000 1.079 227 H CA 1.275 57.355 56.048 0.054 0.000 1.322 227 H CB -0.120 29.658 29.762 0.025 0.000 1.388 227 H HN 0.338 nan 8.280 nan 0.000 0.538 228 A N 1.030 123.954 122.820 0.173 0.000 2.168 228 A HA -0.074 4.246 4.320 0.000 0.000 0.215 228 A C 2.203 179.856 177.584 0.114 0.000 1.152 228 A CA 0.673 52.794 52.037 0.141 0.000 0.716 228 A CB -0.169 18.889 19.000 0.096 0.000 0.794 228 A HN 0.284 nan 8.150 nan 0.000 0.465 229 R N -1.146 119.414 120.500 0.101 0.000 2.397 229 R HA 0.097 4.437 4.340 0.000 0.000 0.241 229 R C 1.154 177.520 176.300 0.111 0.000 0.914 229 R CA -0.025 56.123 56.100 0.079 0.000 1.071 229 R CB 0.207 30.532 30.300 0.042 0.000 1.116 229 R HN 0.366 nan 8.270 nan 0.000 0.524 230 Q N -0.503 119.415 119.800 0.197 0.000 2.311 230 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 230 Q C 1.255 177.462 176.000 0.345 0.000 0.954 230 Q CA 1.319 57.298 55.803 0.293 0.000 0.885 230 Q CB 0.801 29.756 28.738 0.362 0.000 0.963 230 Q HN 0.524 nan 8.270 nan 0.000 0.471 231 G N -1.938 106.995 108.800 0.222 0.000 2.613 231 G HA2 -0.097 3.863 3.960 0.000 0.000 0.199 231 G HA3 -0.097 3.863 3.960 0.000 0.000 0.199 231 G C -0.638 173.975 174.900 -0.477 0.000 0.991 231 G CA -0.712 44.227 45.100 -0.270 0.000 0.756 231 G HN 0.099 nan 8.290 nan 0.000 0.515 232 W N 0.617 121.933 121.300 0.027 0.000 2.538 232 W HA 0.654 5.314 4.660 0.000 0.000 0.322 232 W C 0.508 177.046 176.519 0.032 0.000 1.028 232 W CA -0.726 56.634 57.345 0.025 0.000 1.228 232 W CB 1.343 30.817 29.460 0.022 0.000 1.356 232 W HN 0.041 nan 8.180 nan 0.000 0.452 233 R N 0.829 121.430 120.500 0.169 0.000 2.320 233 R HA 0.153 4.493 4.340 0.000 0.000 0.193 233 R C 0.844 177.209 176.300 0.108 0.000 0.885 233 R CA 0.344 56.516 56.100 0.121 0.000 1.085 233 R CB 0.621 30.959 30.300 0.064 0.000 1.253 233 R HN 0.246 nan 8.270 nan 0.000 0.636 234 R N 1.089 121.647 120.500 0.096 0.000 2.834 234 R HA 0.330 4.670 4.340 0.000 0.000 0.362 234 R C -0.731 175.628 176.300 0.098 0.000 1.147 234 R CA -0.185 55.966 56.100 0.085 0.000 1.125 234 R CB 1.049 31.386 30.300 0.061 0.000 1.361 234 R HN -0.152 nan 8.270 nan 0.000 0.598 235 R N 1.306 121.885 120.500 0.132 0.000 2.621 235 R HA 0.416 4.756 4.340 0.000 0.000 0.292 235 R C 0.383 176.745 176.300 0.103 0.000 0.969 235 R CA -0.843 55.341 56.100 0.140 0.000 0.887 235 R CB 2.054 32.497 30.300 0.238 0.000 1.180 235 R HN 0.181 nan 8.270 nan 0.000 0.450 236 I N -0.837 119.769 120.570 0.060 0.000 3.112 236 I HA 0.153 4.323 4.170 0.000 0.000 0.284 236 I C 1.302 177.409 176.117 -0.017 0.000 1.227 236 I CA 0.066 61.375 61.300 0.015 0.000 1.369 236 I CB 0.571 38.566 38.000 -0.009 0.000 1.376 236 I HN 0.707 nan 8.210 nan 0.000 0.608 237 G N 3.280 112.046 108.800 -0.057 0.000 2.446 237 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 237 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 237 G C 0.505 175.348 174.900 -0.095 0.000 1.168 237 G CA 1.001 46.039 45.100 -0.104 0.000 0.771 237 G HN 0.992 nan 8.290 nan 0.000 0.551 238 N N -1.586 117.072 118.700 -0.070 0.000 2.823 238 N HA 0.200 4.940 4.740 0.000 0.000 0.251 238 N C -0.061 175.417 175.510 -0.052 0.000 1.392 238 N CA -0.737 52.275 53.050 -0.063 0.000 0.864 238 N CB 0.993 39.440 38.487 -0.068 0.000 1.481 238 N HN -0.025 nan 8.380 nan 0.000 0.508 239 L N -0.158 121.037 121.223 -0.047 0.000 2.612 239 L HA 0.362 4.702 4.340 0.000 0.000 0.230 239 L C 1.055 177.897 176.870 -0.046 0.000 1.140 239 L CA 0.450 55.261 54.840 -0.047 0.000 0.896 239 L CB -0.798 41.238 42.059 -0.038 0.000 1.065 239 L HN 0.946 nan 8.230 nan 0.000 0.447 240 G N -0.218 108.557 108.800 -0.040 0.000 2.369 240 G HA2 0.043 4.003 3.960 0.000 0.000 0.307 240 G HA3 0.043 4.003 3.960 0.000 0.000 0.307 240 G C -3.059 171.838 174.900 -0.004 0.000 1.327 240 G CA -0.934 44.151 45.100 -0.025 0.000 0.963 240 G HN -0.162 nan 8.290 nan 0.000 0.590 241 P HA 0.183 nan 4.420 nan 0.000 0.277 241 P C 0.466 177.846 177.300 0.134 0.000 1.271 241 P CA -0.487 62.657 63.100 0.073 0.000 0.795 241 P CB 0.970 32.710 31.700 0.066 0.000 1.101 242 W N 1.030 122.315 121.300 -0.025 0.000 2.333 242 W HA -0.048 4.612 4.660 0.000 0.000 0.316 242 W C -0.085 176.423 176.519 -0.018 0.000 1.215 242 W CA 1.381 58.714 57.345 -0.021 0.000 1.278 242 W CB -0.593 28.856 29.460 -0.019 0.000 1.154 242 W HN 0.290 nan 8.180 nan 0.000 0.486 243 N N 0.721 119.595 118.700 0.289 0.000 2.284 243 N HA 0.214 4.954 4.740 0.000 0.000 0.300 243 N C -2.534 173.024 175.510 0.080 0.000 1.047 243 N CA -1.183 51.960 53.050 0.155 0.000 0.821 243 N CB 2.019 40.546 38.487 0.067 0.000 1.337 243 N HN -0.186 nan 8.380 nan 0.000 0.482 244 P HA 0.071 nan 4.420 nan 0.000 0.271 244 P C -0.300 177.045 177.300 0.075 0.000 1.216 244 P CA -0.202 62.933 63.100 0.057 0.000 0.771 244 P CB 0.392 32.109 31.700 0.030 0.000 0.864 245 S N 4.226 119.982 115.700 0.093 0.000 4.175 245 S HA 0.268 4.738 4.470 0.000 0.000 0.193 245 S C 0.520 175.142 174.600 0.036 0.000 1.373 245 S CA -0.687 57.562 58.200 0.083 0.000 0.908 245 S CB -0.865 62.405 63.200 0.117 0.000 1.547 245 S HN 0.661 nan 8.310 nan 0.000 0.440 246 R N -1.475 119.037 120.500 0.020 0.000 2.753 246 R HA 0.487 4.827 4.340 0.000 0.000 0.272 246 R C -2.114 174.183 176.300 -0.004 0.000 1.034 246 R CA -1.057 55.046 56.100 0.005 0.000 0.869 246 R CB 0.550 30.855 30.300 0.009 0.000 1.264 246 R HN 0.074 nan 8.270 nan 0.000 0.481 247 V N 2.325 122.231 119.914 -0.012 0.000 2.432 247 V HA 0.361 4.481 4.120 0.000 0.000 0.275 247 V C 0.595 176.674 176.094 -0.024 0.000 1.043 247 V CA -0.514 61.773 62.300 -0.022 0.000 0.925 247 V CB 1.212 33.020 31.823 -0.025 0.000 0.985 247 V HN 0.556 nan 8.190 nan 0.000 0.466 248 R N 2.520 123.000 120.500 -0.034 0.000 2.490 248 R HA 0.147 4.487 4.340 0.000 0.000 0.280 248 R C 1.525 177.791 176.300 -0.055 0.000 1.077 248 R CA 0.378 56.455 56.100 -0.038 0.000 1.065 248 R CB 0.957 31.233 30.300 -0.040 0.000 1.003 248 R HN 0.924 nan 8.270 nan 0.000 0.470 249 S N 0.288 115.962 115.700 -0.044 0.000 2.507 249 S HA -0.132 4.338 4.470 0.000 0.000 0.235 249 S C 1.548 176.086 174.600 -0.104 0.000 0.988 249 S CA 1.401 59.571 58.200 -0.050 0.000 0.944 249 S CB -0.250 62.940 63.200 -0.016 0.000 0.762 249 S HN 0.821 nan 8.310 nan 0.000 0.526 250 T N -0.292 114.193 114.554 -0.114 0.000 3.113 250 T HA 0.185 4.535 4.350 0.000 0.000 0.256 250 T C 0.652 175.192 174.700 -0.267 0.000 1.131 250 T CA 0.287 62.285 62.100 -0.170 0.000 1.074 250 T CB -0.652 68.150 68.868 -0.109 0.000 0.944 250 T HN 0.416 nan 8.240 nan 0.000 0.516 251 V N 3.703 123.477 119.914 -0.234 0.000 2.530 251 V HA 0.403 4.523 4.120 0.000 0.000 0.282 251 V C -2.414 173.419 176.094 -0.434 0.000 1.048 251 V CA -2.617 59.523 62.300 -0.267 0.000 0.997 251 V CB 0.771 32.498 31.823 -0.160 0.000 0.987 251 V HN 0.161 nan 8.190 nan 0.000 0.477 252 P HA 0.155 nan 4.420 nan 0.000 0.261 252 P C -0.819 176.252 177.300 -0.381 0.000 1.203 252 P CA 0.401 62.943 63.100 -0.930 0.000 0.767 252 P CB 0.418 31.744 31.700 -0.623 0.000 0.785 253 Q N 0.785 120.461 119.800 -0.207 0.000 2.528 253 Q HA 0.267 4.607 4.340 0.000 0.000 0.289 253 Q C -0.050 176.101 176.000 0.251 0.000 1.091 253 Q CA -1.032 54.803 55.803 0.055 0.000 0.797 253 Q CB 1.754 30.508 28.738 0.027 0.000 1.466 253 Q HN 0.473 nan 8.270 nan 0.000 0.436 254 Q N 0.253 120.156 119.800 0.171 0.000 2.474 254 Q HA 0.378 4.718 4.340 0.000 0.000 0.256 254 Q C -0.437 175.661 176.000 0.162 0.000 1.048 254 Q CA 0.976 56.876 55.803 0.161 0.000 0.922 254 Q CB 0.551 29.348 28.738 0.099 0.000 1.288 254 Q HN 0.807 nan 8.270 nan 0.000 0.484 255 G N 1.619 110.497 108.800 0.129 0.000 2.345 255 G HA2 -0.026 3.934 3.960 0.000 0.000 0.285 255 G HA3 -0.026 3.934 3.960 0.000 0.000 0.285 255 G C -1.556 173.396 174.900 0.086 0.000 1.297 255 G CA -0.809 44.359 45.100 0.113 0.000 0.875 255 G HN 0.537 nan 8.290 nan 0.000 0.506 256 Q N 0.720 120.576 119.800 0.094 0.000 2.337 256 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 256 Q C 0.141 176.211 176.000 0.116 0.000 1.002 256 Q CA 0.786 56.639 55.803 0.083 0.000 0.888 256 Q CB 0.905 29.709 28.738 0.108 0.000 1.222 256 Q HN 1.014 nan 8.270 nan 0.000 0.400 257 T N -0.527 114.056 114.554 0.048 0.000 2.921 257 T HA 0.716 5.066 4.350 0.000 0.000 0.297 257 T C -0.076 174.581 174.700 -0.072 0.000 1.013 257 T CA 0.097 62.242 62.100 0.075 0.000 0.990 257 T CB 1.602 70.463 68.868 -0.012 0.000 1.023 257 T HN 0.849 nan 8.240 nan 0.000 0.447 258 G N 1.761 110.443 108.800 -0.197 0.000 2.699 258 G HA2 0.259 4.219 3.960 0.000 0.000 0.686 258 G HA3 0.259 4.219 3.960 0.000 0.000 0.686 258 G C -0.396 174.146 174.900 -0.595 0.000 1.301 258 G CA -0.023 44.893 45.100 -0.308 0.000 0.816 258 G HN 2.175 nan 8.290 nan 0.000 0.595 259 Y N -0.180 119.846 120.300 -0.456 0.000 3.305 259 Y HA -0.213 4.337 4.550 0.000 0.000 0.209 259 Y C 0.483 176.149 175.900 -0.391 0.000 1.354 259 Y CA 1.789 59.683 58.100 -0.345 0.000 1.392 259 Y CB -1.749 36.555 38.460 -0.259 0.000 1.446 259 Y HN 0.973 nan 8.280 nan 0.000 0.553 260 H N -0.527 118.466 119.070 -0.127 0.000 2.731 260 H HA 0.497 5.053 4.556 0.000 0.000 0.368 260 H C -0.189 175.037 175.328 -0.170 0.000 1.168 260 H CA -0.719 55.255 56.048 -0.124 0.000 1.181 260 H CB 1.248 30.971 29.762 -0.065 0.000 1.743 260 H HN 0.376 nan 8.280 nan 0.000 0.547 261 Q N 2.124 121.918 119.800 -0.010 0.000 2.293 261 Q HA 0.329 4.669 4.340 0.000 0.000 0.251 261 Q C -0.761 175.227 176.000 -0.020 0.000 0.930 261 Q CA -0.705 55.047 55.803 -0.084 0.000 0.893 261 Q CB 0.639 29.309 28.738 -0.114 0.000 1.215 261 Q HN 0.494 nan 8.270 nan 0.000 0.425 262 R N 2.325 122.792 120.500 -0.056 0.000 2.604 262 R HA 0.368 4.708 4.340 0.000 0.000 0.281 262 R C -1.425 174.850 176.300 -0.042 0.000 1.020 262 R CA -0.644 55.455 56.100 -0.001 0.000 0.899 262 R CB 2.323 32.619 30.300 -0.007 0.000 1.205 262 R HN 0.646 nan 8.270 nan 0.000 0.450 263 T N 1.934 116.493 114.554 0.008 0.000 2.963 263 T HA 0.191 4.541 4.350 0.000 0.000 0.343 263 T C -0.217 174.512 174.700 0.050 0.000 1.146 263 T CA -0.432 61.680 62.100 0.020 0.000 1.016 263 T CB 0.789 69.690 68.868 0.056 0.000 1.046 263 T HN 0.365 nan 8.240 nan 0.000 0.496 264 E N 3.280 123.498 120.200 0.029 0.000 2.223 264 E HA 0.327 4.677 4.350 0.000 0.000 0.282 264 E C -0.456 176.176 176.600 0.054 0.000 1.046 264 E CA -0.620 55.802 56.400 0.035 0.000 0.857 264 E CB 0.360 30.064 29.700 0.007 0.000 1.055 264 E HN 0.276 nan 8.360 nan 0.000 0.409 265 L N 4.139 125.394 121.223 0.054 0.000 2.439 265 L HA 0.195 4.535 4.340 0.000 0.000 0.261 265 L C 0.110 177.015 176.870 0.059 0.000 1.153 265 L CA -0.018 54.855 54.840 0.055 0.000 0.808 265 L CB 0.393 42.471 42.059 0.032 0.000 1.126 265 L HN 0.646 nan 8.230 nan 0.000 0.460 266 N N 1.069 119.812 118.700 0.072 0.000 2.669 266 N HA -0.197 4.543 4.740 0.000 0.000 0.266 266 N C -0.814 174.822 175.510 0.211 0.000 1.024 266 N CA 0.684 53.791 53.050 0.095 0.000 0.766 266 N CB -0.832 37.603 38.487 -0.087 0.000 0.898 266 N HN 0.394 nan 8.380 nan 0.000 0.548 267 K N 1.195 121.740 120.400 0.242 0.000 2.234 267 K HA 0.222 4.542 4.320 0.000 0.000 0.277 267 K C 0.743 177.491 176.600 0.246 0.000 1.038 267 K CA -0.460 55.957 56.287 0.216 0.000 0.888 267 K CB 1.733 34.316 32.500 0.138 0.000 1.091 267 K HN 0.281 nan 8.250 nan 0.000 0.467 268 R N 3.643 124.264 120.500 0.202 0.000 2.389 268 R HA 0.165 4.505 4.340 0.000 0.000 0.295 268 R C -0.303 175.956 176.300 -0.069 0.000 1.075 268 R CA -0.323 55.728 56.100 -0.082 0.000 1.005 268 R CB 0.343 30.575 30.300 -0.113 0.000 0.987 268 R HN 0.486 nan 8.270 nan 0.000 0.452 269 L N 7.014 128.160 121.223 -0.129 0.000 2.312 269 L HA 0.118 4.458 4.340 0.000 0.000 0.287 269 L C 1.258 178.076 176.870 -0.087 0.000 1.091 269 L CA -0.584 54.202 54.840 -0.089 0.000 0.846 269 L CB 0.839 42.827 42.059 -0.119 0.000 1.219 269 L HN 0.718 nan 8.230 nan 0.000 0.439 270 I N 1.124 121.668 120.570 -0.043 0.000 2.394 270 I HA -0.072 4.098 4.170 0.000 0.000 0.251 270 I C 0.652 176.757 176.117 -0.018 0.000 1.136 270 I CA 1.287 62.572 61.300 -0.026 0.000 1.425 270 I CB -0.704 37.298 38.000 0.005 0.000 1.079 270 I HN 0.698 nan 8.210 nan 0.000 0.425 271 D N -1.186 119.206 120.400 -0.013 0.000 2.722 271 D HA 0.377 5.017 4.640 0.000 0.000 0.231 271 D C -1.261 175.004 176.300 -0.059 0.000 1.218 271 D CA -0.420 53.570 54.000 -0.016 0.000 0.753 271 D CB 1.380 42.206 40.800 0.044 0.000 1.471 271 D HN -0.073 nan 8.370 nan 0.000 0.455 272 I N 2.613 123.097 120.570 -0.143 0.000 2.448 272 I HA 0.708 4.878 4.170 0.000 0.000 0.281 272 I C 0.668 176.554 176.117 -0.384 0.000 1.027 272 I CA -0.444 60.697 61.300 -0.265 0.000 1.111 272 I CB 1.572 39.442 38.000 -0.218 0.000 1.236 272 I HN 0.422 nan 8.210 nan 0.000 0.452 273 G N 4.514 112.828 108.800 -0.810 0.000 3.247 273 G HA2 0.743 4.703 3.960 0.000 0.000 0.226 273 G HA3 0.743 4.703 3.960 0.000 0.000 0.226 273 G C -1.521 172.871 174.900 -0.847 0.000 1.220 273 G CA -0.302 44.323 45.100 -0.792 0.000 0.875 273 G HN 0.539 nan 8.290 nan 0.000 0.606 274 E N -1.873 118.063 120.200 -0.440 0.000 2.378 274 E HA 0.512 4.862 4.350 0.000 0.000 0.283 274 E C -0.252 176.452 176.600 0.174 0.000 0.979 274 E CA 0.110 56.464 56.400 -0.077 0.000 0.795 274 E CB 1.512 31.178 29.700 -0.056 0.000 1.221 274 E HN 1.812 nan 8.360 nan 0.000 0.428 275 G N 2.829 111.788 108.800 0.264 0.000 2.280 275 G HA2 -0.043 3.917 3.960 0.000 0.000 0.277 275 G HA3 -0.043 3.917 3.960 0.000 0.000 0.277 275 G C -0.686 174.334 174.900 0.201 0.000 1.288 275 G CA 0.069 45.290 45.100 0.202 0.000 1.075 275 G HN 0.687 nan 8.290 nan 0.000 0.480 276 D N -0.589 119.881 120.400 0.116 0.000 2.479 276 D HA 0.176 4.816 4.640 0.000 0.000 0.218 276 D C 1.217 177.516 176.300 -0.003 0.000 1.177 276 D CA 0.586 54.618 54.000 0.053 0.000 0.830 276 D CB 0.253 41.081 40.800 0.045 0.000 1.014 276 D HN 0.625 nan 8.370 nan 0.000 0.503 277 E N 1.154 121.362 120.200 0.014 0.000 2.171 277 E HA -0.113 4.237 4.350 0.000 0.000 0.197 277 E C -0.655 175.866 176.600 -0.131 0.000 0.997 277 E CA 1.399 57.786 56.400 -0.023 0.000 0.810 277 E CB -0.598 29.142 29.700 0.067 0.000 0.738 277 E HN 0.419 nan 8.360 nan 0.000 0.467 278 P HA 0.029 nan 4.420 nan 0.000 0.245 278 P C -0.045 177.213 177.300 -0.070 0.000 1.203 278 P CA 0.488 63.425 63.100 -0.272 0.000 0.792 278 P CB 0.331 31.664 31.700 -0.612 0.000 0.997 279 T N 1.146 115.676 114.554 -0.040 0.000 2.932 279 T HA 0.146 4.496 4.350 0.000 0.000 0.312 279 T C 0.442 174.956 174.700 -0.311 0.000 1.071 279 T CA 0.320 62.380 62.100 -0.067 0.000 1.128 279 T CB 0.759 69.624 68.868 -0.006 0.000 0.984 279 T HN -0.242 nan 8.240 nan 0.000 0.549 280 V N 3.132 122.628 119.914 -0.696 0.000 2.716 280 V HA 0.202 4.322 4.120 0.000 0.000 0.304 280 V C 0.274 176.171 176.094 -0.328 0.000 1.053 280 V CA -0.857 61.125 62.300 -0.529 0.000 0.984 280 V CB 1.679 33.057 31.823 -0.741 0.000 1.021 280 V HN 0.825 nan 8.190 nan 0.000 0.467 281 D N 2.365 122.646 120.400 -0.198 0.000 2.455 281 D HA 0.377 5.017 4.640 0.000 0.000 0.241 281 D C 1.120 177.351 176.300 -0.115 0.000 1.138 281 D CA 1.509 55.437 54.000 -0.120 0.000 0.877 281 D CB 1.131 41.887 40.800 -0.074 0.000 1.187 281 D HN 0.923 nan 8.370 nan 0.000 0.451 282 G N 1.133 109.885 108.800 -0.080 0.000 2.284 282 G HA2 -0.059 3.901 3.960 0.000 0.000 0.247 282 G HA3 -0.059 3.901 3.960 0.000 0.000 0.247 282 G C 0.678 175.543 174.900 -0.059 0.000 1.012 282 G CA 0.265 45.331 45.100 -0.057 0.000 0.618 282 G HN 1.432 nan 8.290 nan 0.000 0.521 283 G N -1.355 107.377 108.800 -0.114 0.000 2.675 283 G HA2 0.258 4.218 3.960 0.000 0.000 0.686 283 G HA3 0.258 4.218 3.960 0.000 0.000 0.686 283 G C -0.307 174.538 174.900 -0.091 0.000 1.215 283 G CA -0.162 44.889 45.100 -0.082 0.000 0.777 283 G HN 1.204 nan 8.290 nan 0.000 0.638 284 F N 0.494 120.500 119.950 0.094 0.000 2.541 284 F HA 0.329 4.856 4.527 0.000 0.000 0.378 284 F C 1.653 177.522 175.800 0.114 0.000 1.068 284 F CA -0.098 57.963 58.000 0.101 0.000 1.199 284 F CB 0.970 40.053 39.000 0.139 0.000 1.091 284 F HN 0.373 nan 8.300 nan 0.000 0.555 285 V N 5.835 125.884 119.914 0.226 0.000 2.584 285 V HA -0.159 3.961 4.120 0.000 0.000 0.303 285 V C 0.880 177.083 176.094 0.181 0.000 1.035 285 V CA 0.132 62.524 62.300 0.154 0.000 1.172 285 V CB -0.198 31.686 31.823 0.102 0.000 0.896 285 V HN 0.970 nan 8.190 nan 0.000 0.486 286 N N 2.212 120.995 118.700 0.138 0.000 2.753 286 N HA -0.258 4.482 4.740 0.000 0.000 0.251 286 N C 0.013 175.640 175.510 0.194 0.000 1.097 286 N CA 1.864 54.990 53.050 0.126 0.000 0.786 286 N CB -0.863 37.685 38.487 0.102 0.000 1.137 286 N HN 0.922 nan 8.380 nan 0.000 0.566 287 Y N -0.865 119.485 120.300 0.084 0.000 3.224 287 Y HA 0.509 5.059 4.550 0.000 0.000 0.184 287 Y C 1.419 177.371 175.900 0.087 0.000 0.891 287 Y CA 1.750 59.899 58.100 0.081 0.000 1.736 287 Y CB 0.364 38.881 38.460 0.096 0.000 1.411 287 Y HN 0.138 nan 8.280 nan 0.000 0.402 288 G N 0.438 109.358 108.800 0.200 0.000 2.334 288 G HA2 0.118 4.078 3.960 0.000 0.000 0.249 288 G HA3 0.118 4.078 3.960 0.000 0.000 0.249 288 G C -1.668 173.388 174.900 0.260 0.000 1.327 288 G CA -0.778 44.358 45.100 0.060 0.000 0.979 288 G HN 0.153 nan 8.290 nan 0.000 0.471 289 E N -0.597 119.690 120.200 0.145 0.000 2.191 289 E HA 0.557 4.907 4.350 0.000 0.000 0.278 289 E C -0.694 176.041 176.600 0.224 0.000 0.972 289 E CA -0.761 55.748 56.400 0.181 0.000 0.804 289 E CB 2.784 32.529 29.700 0.076 0.000 1.110 289 E HN 0.321 nan 8.360 nan 0.000 0.394 290 V N 2.424 122.507 119.914 0.282 0.000 2.439 290 V HA 0.246 4.366 4.120 0.000 0.000 0.282 290 V C -0.459 175.726 176.094 0.151 0.000 1.039 290 V CA -0.223 62.220 62.300 0.239 0.000 0.913 290 V CB 1.442 33.412 31.823 0.245 0.000 0.983 290 V HN 0.740 nan 8.190 nan 0.000 0.460 291 D N 2.889 123.376 120.400 0.145 0.000 3.117 291 D HA 0.526 5.166 4.640 0.000 0.000 0.241 291 D C -0.158 176.222 176.300 0.133 0.000 1.385 291 D CA 0.663 54.739 54.000 0.126 0.000 0.855 291 D CB 0.408 41.260 40.800 0.087 0.000 1.498 291 D HN 0.849 nan 8.370 nan 0.000 0.584 292 G N 1.065 109.975 108.800 0.183 0.000 2.348 292 G HA2 0.380 4.340 3.960 0.000 0.000 0.296 292 G HA3 0.380 4.340 3.960 0.000 0.000 0.296 292 G C -2.991 172.019 174.900 0.184 0.000 1.258 292 G CA -0.789 44.402 45.100 0.151 0.000 0.868 292 G HN 0.032 nan 8.290 nan 0.000 0.488 293 P HA 0.378 nan 4.420 nan 0.000 0.266 293 P C -1.211 176.160 177.300 0.118 0.000 1.215 293 P CA 0.447 63.571 63.100 0.040 0.000 0.763 293 P CB -0.026 31.697 31.700 0.039 0.000 0.806 294 Y N 0.230 120.545 120.300 0.024 0.000 2.609 294 Y HA 0.842 5.392 4.550 0.000 0.000 0.342 294 Y C -0.951 174.931 175.900 -0.030 0.000 1.058 294 Y CA -1.193 56.917 58.100 0.017 0.000 1.055 294 Y CB 0.896 39.371 38.460 0.025 0.000 1.292 294 Y HN 0.099 nan 8.280 nan 0.000 0.476 295 T N 3.362 118.042 114.554 0.210 0.000 2.881 295 T HA 0.508 4.858 4.350 0.000 0.000 0.290 295 T C -1.067 173.732 174.700 0.164 0.000 1.000 295 T CA -0.636 61.497 62.100 0.055 0.000 0.978 295 T CB 1.119 69.888 68.868 -0.163 0.000 0.997 295 T HN 0.648 nan 8.240 nan 0.000 0.443 296 L N 3.265 124.570 121.223 0.136 0.000 2.265 296 L HA 0.572 4.912 4.340 0.000 0.000 0.289 296 L C -0.436 176.468 176.870 0.057 0.000 1.033 296 L CA -0.934 53.967 54.840 0.101 0.000 0.814 296 L CB 1.228 43.350 42.059 0.106 0.000 1.203 296 L HN 0.333 nan 8.230 nan 0.000 0.423 297 V N 3.783 123.737 119.914 0.067 0.000 2.427 297 V HA 0.208 4.328 4.120 0.000 0.000 0.286 297 V C 0.386 176.511 176.094 0.051 0.000 1.034 297 V CA -0.849 61.496 62.300 0.075 0.000 0.893 297 V CB 1.746 33.642 31.823 0.122 0.000 0.982 297 V HN 0.640 nan 8.190 nan 0.000 0.452 298 K N 3.664 124.094 120.400 0.050 0.000 2.412 298 K HA 0.449 4.769 4.320 0.000 0.000 0.281 298 K C 0.818 177.449 176.600 0.051 0.000 1.027 298 K CA 1.095 57.413 56.287 0.051 0.000 0.989 298 K CB 0.040 32.576 32.500 0.060 0.000 0.935 298 K HN 1.106 nan 8.250 nan 0.000 0.475 299 G N 2.508 111.333 108.800 0.042 0.000 2.512 299 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 299 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 299 G C -0.588 174.321 174.900 0.015 0.000 1.246 299 G CA -0.099 45.019 45.100 0.031 0.000 0.919 299 G HN 0.934 nan 8.290 nan 0.000 0.577 300 S N -1.443 114.260 115.700 0.005 0.000 2.681 300 S HA 0.828 5.298 4.470 0.000 0.000 0.299 300 S C -0.518 174.066 174.600 -0.026 0.000 1.113 300 S CA -0.146 58.046 58.200 -0.014 0.000 1.013 300 S CB 2.344 65.532 63.200 -0.019 0.000 1.076 300 S HN 1.653 nan 8.310 nan 0.000 0.534 301 V N 2.497 122.380 119.914 -0.050 0.000 2.760 301 V HA 0.518 4.638 4.120 0.000 0.000 0.309 301 V C -2.288 173.752 176.094 -0.089 0.000 1.077 301 V CA -1.868 60.385 62.300 -0.079 0.000 0.910 301 V CB 1.927 33.687 31.823 -0.105 0.000 1.008 301 V HN 0.930 nan 8.190 nan 0.000 0.424 302 P HA 0.351 nan 4.420 nan 0.000 0.269 302 P C 0.176 177.412 177.300 -0.106 0.000 1.217 302 P CA 0.931 63.973 63.100 -0.096 0.000 0.783 302 P CB 0.713 32.352 31.700 -0.101 0.000 0.898 303 G N 1.410 110.157 108.800 -0.089 0.000 2.699 303 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 303 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 303 G C -3.209 171.659 174.900 -0.052 0.000 1.301 303 G CA -0.668 44.386 45.100 -0.077 0.000 0.816 303 G HN 0.630 nan 8.290 nan 0.000 0.595 304 P HA 0.401 nan 4.420 nan 0.000 0.284 304 P C -0.738 176.559 177.300 -0.004 0.000 1.287 304 P CA -0.637 62.459 63.100 -0.007 0.000 0.824 304 P CB 1.031 32.744 31.700 0.020 0.000 1.180 305 D N 1.041 121.444 120.400 0.004 0.000 2.488 305 D HA -0.007 4.633 4.640 0.000 0.000 0.238 305 D C 0.868 177.244 176.300 0.126 0.000 1.138 305 D CA 0.764 54.767 54.000 0.005 0.000 0.873 305 D CB 0.280 41.104 40.800 0.040 0.000 1.183 305 D HN 0.453 nan 8.370 nan 0.000 0.458 306 K N -0.432 120.079 120.400 0.184 0.000 3.612 306 K HA -0.187 4.133 4.320 0.000 0.000 0.260 306 K C 0.724 177.490 176.600 0.278 0.000 1.072 306 K CA 0.604 57.074 56.287 0.305 0.000 1.056 306 K CB -0.698 31.939 32.500 0.228 0.000 1.294 306 K HN 0.398 nan 8.250 nan 0.000 0.532 307 R N 1.837 122.431 120.500 0.156 0.000 2.539 307 R HA 0.251 4.591 4.340 0.000 0.000 0.275 307 R C -0.272 176.057 176.300 0.047 0.000 1.077 307 R CA -0.401 55.765 56.100 0.110 0.000 1.097 307 R CB 0.433 30.743 30.300 0.017 0.000 1.018 307 R HN 0.117 nan 8.270 nan 0.000 0.483 308 L N 5.296 126.490 121.223 -0.049 0.000 2.410 308 L HA 0.187 4.527 4.340 0.000 0.000 0.273 308 L C -0.861 175.822 176.870 -0.311 0.000 1.152 308 L CA 0.136 54.757 54.840 -0.364 0.000 0.855 308 L CB 1.118 42.978 42.059 -0.332 0.000 1.129 308 L HN 0.392 nan 8.230 nan 0.000 0.463 309 V N 3.256 122.948 119.914 -0.371 0.000 2.769 309 V HA 0.720 4.840 4.120 0.000 0.000 0.312 309 V C -0.187 175.647 176.094 -0.433 0.000 1.061 309 V CA -1.020 61.047 62.300 -0.387 0.000 0.931 309 V CB 1.774 33.346 31.823 -0.418 0.000 1.010 309 V HN 0.760 nan 8.190 nan 0.000 0.433 310 R N 1.948 122.195 120.500 -0.422 0.000 2.637 310 R HA 0.675 5.015 4.340 0.000 0.000 0.291 310 R C -1.663 174.587 176.300 -0.082 0.000 0.963 310 R CA -0.373 55.607 56.100 -0.200 0.000 0.901 310 R CB 2.210 32.400 30.300 -0.183 0.000 1.160 310 R HN 0.736 nan 8.270 nan 0.000 0.457 311 F N 1.499 121.634 119.950 0.308 0.000 2.507 311 F HA 0.567 5.094 4.527 0.000 0.000 0.327 311 F C 0.708 176.729 175.800 0.369 0.000 1.068 311 F CA -0.685 57.443 58.000 0.213 0.000 0.965 311 F CB 1.443 40.331 39.000 -0.186 0.000 1.192 311 F HN 0.176 nan 8.300 nan 0.000 0.476 312 R N 2.393 123.161 120.500 0.447 0.000 2.561 312 R HA 0.409 4.749 4.340 0.000 0.000 0.266 312 R C -3.534 173.003 176.300 0.394 0.000 1.091 312 R CA -1.929 54.327 56.100 0.261 0.000 0.927 312 R CB 2.394 32.310 30.300 -0.641 0.000 1.240 312 R HN 0.256 nan 8.270 nan 0.000 0.449 313 P HA 0.044 nan 4.420 nan 0.000 0.263 313 P C -0.558 176.843 177.300 0.169 0.000 1.195 313 P CA 0.220 63.492 63.100 0.286 0.000 0.762 313 P CB 0.774 32.506 31.700 0.054 0.000 0.799 314 A N 3.680 126.617 122.820 0.194 0.000 2.598 314 A HA -0.000 4.320 4.320 0.000 0.000 0.239 314 A C 1.439 179.062 177.584 0.066 0.000 1.032 314 A CA 0.488 52.600 52.037 0.125 0.000 0.760 314 A CB -0.474 18.618 19.000 0.153 0.000 0.946 314 A HN 0.567 nan 8.150 nan 0.000 0.512 315 V N 0.646 120.576 119.914 0.027 0.000 3.354 315 V HA 0.221 4.341 4.120 0.000 0.000 0.258 315 V C 0.826 176.923 176.094 0.006 0.000 1.159 315 V CA 1.121 63.427 62.300 0.010 0.000 1.125 315 V CB -0.890 30.923 31.823 -0.017 0.000 0.774 315 V HN 0.939 nan 8.190 nan 0.000 0.464 316 R N -0.008 120.494 120.500 0.003 0.000 2.754 316 R HA 0.546 4.886 4.340 0.000 0.000 0.255 316 R C -3.313 172.969 176.300 -0.029 0.000 1.723 316 R CA -1.288 54.805 56.100 -0.011 0.000 1.596 316 R CB 0.129 30.420 30.300 -0.016 0.000 1.424 316 R HN 0.249 nan 8.270 nan 0.000 0.662 317 P HA 0.264 nan 4.420 nan 0.000 0.277 317 P C -0.263 176.970 177.300 -0.111 0.000 1.240 317 P CA -0.633 62.411 63.100 -0.092 0.000 0.798 317 P CB 0.883 32.565 31.700 -0.030 0.000 0.979 318 N N -0.044 118.541 118.700 -0.191 0.000 2.454 318 N HA 0.054 4.794 4.740 0.000 0.000 0.177 318 N C -0.198 175.239 175.510 -0.122 0.000 1.049 318 N CA 0.774 53.742 53.050 -0.136 0.000 0.887 318 N CB 0.235 38.641 38.487 -0.136 0.000 1.095 318 N HN 0.466 nan 8.380 nan 0.000 0.446 319 D N 0.678 120.960 120.400 -0.196 0.000 2.340 319 D HA 0.194 4.834 4.640 0.000 0.000 0.243 319 D C -0.140 176.188 176.300 0.046 0.000 0.988 319 D CA -0.348 53.610 54.000 -0.070 0.000 0.959 319 D CB 1.694 42.466 40.800 -0.047 0.000 1.226 319 D HN -0.135 nan 8.370 nan 0.000 0.509 320 Q N 0.505 120.363 119.800 0.097 0.000 2.306 320 Q HA 0.344 4.684 4.340 0.000 0.000 0.241 320 Q C -2.482 173.628 176.000 0.184 0.000 0.948 320 Q CA -1.256 54.615 55.803 0.114 0.000 0.886 320 Q CB 0.910 29.689 28.738 0.069 0.000 1.227 320 Q HN 0.021 nan 8.270 nan 0.000 0.457 321 P HA 0.149 nan 4.420 nan 0.000 0.271 321 P C -1.333 176.000 177.300 0.056 0.000 1.216 321 P CA 0.098 63.262 63.100 0.107 0.000 0.776 321 P CB 0.639 32.377 31.700 0.063 0.000 0.881 322 R N 2.521 123.031 120.500 0.016 0.000 2.443 322 R HA 0.322 4.662 4.340 0.000 0.000 0.287 322 R C -0.251 176.032 176.300 -0.028 0.000 1.425 322 R CA -0.403 55.700 56.100 0.006 0.000 1.300 322 R CB 0.192 30.506 30.300 0.023 0.000 1.129 322 R HN 0.427 nan 8.270 nan 0.000 0.577 323 L N 1.690 122.899 121.223 -0.024 0.000 2.492 323 L HA 0.005 4.345 4.340 0.000 0.000 0.280 323 L C 0.058 176.909 176.870 -0.031 0.000 1.240 323 L CA 0.105 54.925 54.840 -0.033 0.000 0.831 323 L CB 0.140 42.184 42.059 -0.025 0.000 1.100 323 L HN 0.634 nan 8.230 nan 0.000 0.505 324 D N 0.315 120.693 120.400 -0.036 0.000 3.061 324 D HA -0.142 4.498 4.640 0.000 0.000 0.203 324 D C -2.324 173.964 176.300 -0.020 0.000 1.245 324 D CA 0.125 54.107 54.000 -0.030 0.000 0.812 324 D CB -1.019 39.766 40.800 -0.025 0.000 0.857 324 D HN 0.323 nan 8.370 nan 0.000 0.387 325 P HA 0.052 nan 4.420 nan 0.000 0.271 325 P C -0.066 177.234 177.300 0.001 0.000 1.218 325 P CA -0.246 62.849 63.100 -0.009 0.000 0.780 325 P CB 0.666 32.358 31.700 -0.013 0.000 0.901 326 E N 1.768 121.974 120.200 0.009 0.000 2.257 326 E HA 0.191 4.541 4.350 0.000 0.000 0.278 326 E C -1.027 175.588 176.600 0.024 0.000 1.049 326 E CA -0.430 55.980 56.400 0.016 0.000 0.876 326 E CB 0.434 30.144 29.700 0.018 0.000 1.035 326 E HN 0.100 nan 8.360 nan 0.000 0.419 327 V N 6.938 126.869 119.914 0.027 0.000 2.333 327 V HA 0.210 4.330 4.120 0.000 0.000 0.274 327 V C 1.108 177.233 176.094 0.052 0.000 1.028 327 V CA -0.311 62.010 62.300 0.036 0.000 0.851 327 V CB 1.097 32.937 31.823 0.029 0.000 1.000 327 V HN 0.761 nan 8.190 nan 0.000 0.456 328 R N 2.891 123.434 120.500 0.072 0.000 2.210 328 R HA 0.160 4.500 4.340 0.000 0.000 0.203 328 R C -0.379 176.029 176.300 0.180 0.000 1.010 328 R CA 0.585 56.742 56.100 0.095 0.000 1.008 328 R CB 0.473 30.820 30.300 0.078 0.000 0.923 328 R HN 0.630 nan 8.270 nan 0.000 0.469 329 Y N -0.681 119.612 120.300 -0.012 0.000 2.474 329 Y HA 0.276 4.826 4.550 0.000 0.000 0.326 329 Y C -1.769 174.096 175.900 -0.059 0.000 1.160 329 Y CA -1.351 56.730 58.100 -0.033 0.000 1.056 329 Y CB 1.518 39.956 38.460 -0.038 0.000 1.330 329 Y HN -0.370 nan 8.280 nan 0.000 0.447 330 V N 4.833 124.297 119.914 -0.750 0.000 2.407 330 V HA 0.390 4.510 4.120 0.000 0.000 0.291 330 V C -0.100 175.299 176.094 -1.159 0.000 1.018 330 V CA -0.835 61.038 62.300 -0.711 0.000 0.842 330 V CB 1.565 33.198 31.823 -0.317 0.000 0.996 330 V HN 0.813 nan 8.190 nan 0.000 0.426 331 S N 3.952 119.015 115.700 -1.061 0.000 2.531 331 S HA 0.221 4.691 4.470 0.000 0.000 0.279 331 S C 0.825 175.202 174.600 -0.373 0.000 1.305 331 S CA -0.296 57.441 58.200 -0.772 0.000 1.058 331 S CB 0.134 62.878 63.200 -0.761 0.000 0.899 331 S HN 0.770 nan 8.310 nan 0.000 0.493 332 N N 2.934 121.503 118.700 -0.218 0.000 2.200 332 N HA 0.063 4.803 4.740 0.000 0.000 0.224 332 N C -0.213 175.233 175.510 -0.108 0.000 1.179 332 N CA -0.167 52.789 53.050 -0.158 0.000 0.877 332 N CB 0.495 38.914 38.487 -0.113 0.000 1.072 332 N HN 0.757 nan 8.380 nan 0.000 0.519 333 E N 1.562 121.728 120.200 -0.057 0.000 2.414 333 E HA 0.008 4.358 4.350 0.000 0.000 0.263 333 E C -0.053 176.518 176.600 -0.048 0.000 1.000 333 E CA 0.046 56.438 56.400 -0.013 0.000 0.914 333 E CB 0.704 30.436 29.700 0.054 0.000 0.948 333 E HN -0.027 nan 8.360 nan 0.000 0.444 334 S N 3.370 119.041 115.700 -0.049 0.000 2.561 334 S HA -0.064 4.406 4.470 0.000 0.000 0.294 334 S C 0.656 175.231 174.600 -0.042 0.000 1.294 334 S CA -0.213 57.948 58.200 -0.065 0.000 1.055 334 S CB 0.259 63.434 63.200 -0.041 0.000 0.819 334 S HN 0.569 nan 8.310 nan 0.000 0.503 335 N N 2.802 121.469 118.700 -0.055 0.000 2.398 335 N HA 0.103 4.843 4.740 0.000 0.000 0.188 335 N C -0.447 175.065 175.510 0.004 0.000 1.122 335 N CA 0.316 53.359 53.050 -0.011 0.000 0.866 335 N CB 0.255 38.747 38.487 0.008 0.000 0.970 335 N HN 0.642 nan 8.380 nan 0.000 0.462 336 Q N 0.041 119.837 119.800 -0.006 0.000 2.347 336 Q HA 0.592 4.932 4.340 0.000 0.000 0.262 336 Q C 0.221 176.222 176.000 0.001 0.000 0.980 336 Q CA -0.617 55.187 55.803 0.001 0.000 0.867 336 Q CB 1.734 30.471 28.738 -0.002 0.000 1.242 336 Q HN 0.211 nan 8.270 nan 0.000 0.453 337 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