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 3ccq_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 31.698 31.700 -0.002 0.000 0.726 2 Q N 1.259 121.058 119.800 -0.002 0.000 2.779 2 Q HA -0.119 4.221 4.340 0.000 0.000 0.160 2 Q C -2.128 173.871 176.000 -0.002 0.000 1.477 2 Q CA -0.060 55.742 55.803 -0.003 0.000 0.547 2 Q CB -0.200 28.534 28.738 -0.006 0.000 0.695 2 Q HN 0.173 nan 8.270 nan 0.000 0.316 3 P HA 0.027 nan 4.420 nan 0.000 0.269 3 P C -0.585 176.715 177.300 0.001 0.000 1.211 3 P CA -0.059 63.042 63.100 0.002 0.000 0.781 3 P CB 0.680 32.382 31.700 0.004 0.000 0.877 4 S N 1.344 117.045 115.700 0.002 0.000 2.632 4 S HA 0.537 5.007 4.470 0.000 0.000 0.267 4 S C 0.113 174.715 174.600 0.004 0.000 1.276 4 S CA -0.462 57.739 58.200 0.002 0.000 0.998 4 S CB 0.505 63.706 63.200 0.002 0.000 0.953 4 S HN 0.563 nan 8.310 nan 0.000 0.547 5 R N 1.069 121.572 120.500 0.005 0.000 2.647 5 R HA 0.306 4.646 4.340 0.000 0.000 0.260 5 R C -3.381 172.925 176.300 0.011 0.000 1.154 5 R CA -1.120 54.985 56.100 0.009 0.000 1.029 5 R CB 0.349 30.654 30.300 0.009 0.000 1.262 5 R HN 0.437 nan 8.270 nan 0.000 0.437 6 P HA 0.145 nan 4.420 nan 0.000 0.269 6 P C -0.950 176.365 177.300 0.025 0.000 1.215 6 P CA -0.377 62.735 63.100 0.021 0.000 0.780 6 P CB 0.476 32.193 31.700 0.028 0.000 0.898 7 R N 1.224 121.738 120.500 0.023 0.000 2.738 7 R HA 0.233 4.573 4.340 0.000 0.000 0.268 7 R C -0.204 176.129 176.300 0.055 0.000 1.062 7 R CA -0.155 55.958 56.100 0.021 0.000 1.158 7 R CB -0.174 30.126 30.300 0.001 0.000 1.046 7 R HN 0.126 nan 8.270 nan 0.000 0.493 8 K N 2.032 122.467 120.400 0.059 0.000 2.336 8 K HA 0.307 4.627 4.320 0.000 0.000 0.290 8 K C 0.453 177.209 176.600 0.259 0.000 1.067 8 K CA 0.892 57.256 56.287 0.129 0.000 0.962 8 K CB -0.006 32.568 32.500 0.124 0.000 1.008 8 K HN 0.927 nan 8.250 nan 0.000 0.467 9 G N 1.493 110.449 108.800 0.259 0.000 2.758 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 -0.489 174.617 174.900 0.343 0.000 1.389 9 G CA -0.395 44.918 45.100 0.356 0.000 0.845 9 G HN 0.543 nan 8.290 nan 0.000 0.572 10 S N -0.922 114.981 115.700 0.337 0.000 2.585 10 S HA 0.582 5.052 4.470 0.000 0.000 0.277 10 S C 1.119 175.963 174.600 0.406 0.000 1.241 10 S CA -0.632 57.769 58.200 0.334 0.000 1.041 10 S CB 1.112 64.560 63.200 0.413 0.000 0.987 10 S HN 0.938 nan 8.310 nan 0.000 0.512 11 L N 4.532 125.900 121.223 0.243 0.000 2.592 11 L HA 0.354 4.694 4.340 0.000 0.000 0.227 11 L C 2.202 179.125 176.870 0.089 0.000 1.127 11 L CA 0.885 55.833 54.840 0.180 0.000 0.884 11 L CB -0.829 41.275 42.059 0.074 0.000 1.065 11 L HN 0.916 nan 8.230 nan 0.000 0.457 12 G N -1.766 107.036 108.800 0.003 0.000 2.650 12 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 12 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 12 G C 0.680 175.295 174.900 -0.474 0.000 1.136 12 G CA 0.044 44.974 45.100 -0.283 0.000 0.789 12 G HN 0.310 nan 8.290 nan 0.000 0.536 13 F N 1.320 121.263 119.950 -0.011 0.000 2.923 13 F HA 0.480 5.007 4.527 0.000 0.000 0.314 13 F C 1.168 176.914 175.800 -0.090 0.000 1.196 13 F CA -0.986 56.971 58.000 -0.071 0.000 1.320 13 F CB 0.779 39.708 39.000 -0.119 0.000 0.953 13 F HN 0.068 nan 8.300 nan 0.000 0.505 14 G N 0.576 109.421 108.800 0.074 0.000 2.489 14 G HA2 0.646 4.606 3.960 0.000 0.000 0.327 14 G HA3 0.646 4.606 3.960 0.000 0.000 0.327 14 G C -2.356 172.562 174.900 0.029 0.000 1.189 14 G CA -1.328 43.813 45.100 0.068 0.000 0.962 14 G HN -0.028 nan 8.290 nan 0.000 0.486 15 P HA 0.358 nan 4.420 nan 0.000 0.274 15 P C -0.585 176.725 177.300 0.017 0.000 1.231 15 P CA -0.635 62.503 63.100 0.062 0.000 0.790 15 P CB 1.402 33.141 31.700 0.064 0.000 0.951 16 R N 1.423 121.935 120.500 0.020 0.000 4.154 16 R HA 0.100 4.440 4.340 0.000 0.000 0.186 16 R C 0.743 177.092 176.300 0.081 0.000 1.750 16 R CA 0.071 56.087 56.100 -0.140 0.000 1.431 16 R CB -0.690 29.528 30.300 -0.137 0.000 1.383 16 R HN 0.477 nan 8.270 nan 0.000 0.788 17 K N -0.608 119.864 120.400 0.120 0.000 2.211 17 K HA 0.471 4.791 4.320 0.000 0.000 0.237 17 K C -0.443 176.332 176.600 0.291 0.000 1.002 17 K CA -0.993 55.408 56.287 0.190 0.000 0.885 17 K CB 1.444 34.015 32.500 0.119 0.000 1.136 17 K HN -0.015 nan 8.250 nan 0.000 0.448 18 R N 0.731 121.357 120.500 0.210 0.000 2.590 18 R HA 0.033 4.373 4.340 0.000 0.000 0.274 18 R C 0.081 176.516 176.300 0.225 0.000 1.061 18 R CA -0.067 56.179 56.100 0.245 0.000 1.081 18 R CB 0.864 31.276 30.300 0.186 0.000 0.984 18 R HN 0.613 nan 8.270 nan 0.000 0.448 19 S N 0.640 116.463 115.700 0.204 0.000 2.576 19 S HA 0.001 4.471 4.470 0.000 0.000 0.276 19 S C 1.099 175.752 174.600 0.087 0.000 1.339 19 S CA -0.430 57.791 58.200 0.035 0.000 1.039 19 S CB 1.074 64.132 63.200 -0.237 0.000 0.902 19 S HN 0.589 nan 8.310 nan 0.000 0.516 20 T N 3.300 117.880 114.554 0.044 0.000 2.770 20 T HA 0.050 4.400 4.350 0.000 0.000 0.263 20 T C 0.375 175.101 174.700 0.044 0.000 1.039 20 T CA 0.879 63.011 62.100 0.054 0.000 1.142 20 T CB -0.028 68.862 68.868 0.036 0.000 0.868 20 T HN 0.543 nan 8.240 nan 0.000 0.435 21 S N 0.901 116.599 115.700 -0.003 0.000 2.478 21 S HA 0.290 4.760 4.470 0.000 0.000 0.312 21 S C 0.693 175.248 174.600 -0.075 0.000 1.094 21 S CA -0.677 57.516 58.200 -0.011 0.000 1.081 21 S CB 2.323 65.514 63.200 -0.015 0.000 1.007 21 S HN 0.400 nan 8.310 nan 0.000 0.475 22 E N 2.313 122.489 120.200 -0.040 0.000 2.347 22 E HA -0.061 4.289 4.350 0.000 0.000 0.196 22 E C -0.199 176.333 176.600 -0.114 0.000 1.008 22 E CA 0.642 56.977 56.400 -0.109 0.000 0.852 22 E CB 0.255 29.986 29.700 0.050 0.000 0.783 22 E HN 0.505 nan 8.360 nan 0.000 0.505 23 T N 3.487 117.999 114.554 -0.071 0.000 2.729 23 T HA 0.237 4.587 4.350 0.000 0.000 0.296 23 T C -2.475 172.149 174.700 -0.126 0.000 0.928 23 T CA -1.478 60.575 62.100 -0.080 0.000 1.045 23 T CB 1.422 70.277 68.868 -0.021 0.000 0.902 23 T HN 0.056 nan 8.240 nan 0.000 0.500 24 P HA 0.186 nan 4.420 nan 0.000 0.269 24 P C -0.394 176.747 177.300 -0.265 0.000 1.215 24 P CA -0.404 62.526 63.100 -0.283 0.000 0.780 24 P CB 0.515 31.965 31.700 -0.417 0.000 0.898 25 R N 2.542 122.875 120.500 -0.278 0.000 2.472 25 R HA 0.321 4.661 4.340 0.000 0.000 0.294 25 R C -0.573 175.590 176.300 -0.228 0.000 1.243 25 R CA -0.636 55.362 56.100 -0.170 0.000 1.023 25 R CB -0.232 30.034 30.300 -0.058 0.000 1.157 25 R HN 0.441 nan 8.270 nan 0.000 0.530 26 F N 2.006 121.818 119.950 -0.231 0.000 2.629 26 F HA -0.118 4.409 4.527 0.000 0.000 0.377 26 F C 1.861 177.410 175.800 -0.418 0.000 1.101 26 F CA 0.675 58.414 58.000 -0.435 0.000 1.301 26 F CB 0.506 38.969 39.000 -0.895 0.000 1.062 26 F HN 0.531 nan 8.300 nan 0.000 0.583 27 N N -0.051 118.561 118.700 -0.146 0.000 2.214 27 N HA 0.168 4.908 4.740 0.000 0.000 0.214 27 N C -0.491 174.912 175.510 -0.179 0.000 1.132 27 N CA -0.207 52.763 53.050 -0.133 0.000 0.856 27 N CB 0.708 39.148 38.487 -0.078 0.000 1.020 27 N HN 0.353 nan 8.380 nan 0.000 0.509 28 S N -0.498 114.996 115.700 -0.344 0.000 2.548 28 S HA 0.444 4.914 4.470 0.000 0.000 0.278 28 S C -2.125 172.171 174.600 -0.507 0.000 1.150 28 S CA -0.827 57.200 58.200 -0.288 0.000 0.907 28 S CB 0.493 63.616 63.200 -0.128 0.000 1.108 28 S HN 0.365 nan 8.310 nan 0.000 0.459 29 W N 2.762 124.038 121.300 -0.040 0.000 2.799 29 W HA 0.585 5.245 4.660 0.000 0.000 0.349 29 W C -2.327 174.152 176.519 -0.066 0.000 1.100 29 W CA -1.872 55.422 57.345 -0.085 0.000 1.174 29 W CB 0.457 29.869 29.460 -0.081 0.000 1.427 29 W HN 0.487 nan 8.180 nan 0.000 0.547 30 P HA 0.074 nan 4.420 nan 0.000 0.271 30 P C -0.253 177.094 177.300 0.079 0.000 1.244 30 P CA -0.282 62.880 63.100 0.102 0.000 0.793 30 P CB 0.471 32.219 31.700 0.081 0.000 0.984 31 S N -0.461 115.266 115.700 0.044 0.000 2.601 31 S HA 0.206 4.676 4.470 0.000 0.000 0.271 31 S C -0.251 174.354 174.600 0.008 0.000 1.305 31 S CA -0.760 57.456 58.200 0.026 0.000 1.022 31 S CB 0.281 63.492 63.200 0.019 0.000 0.940 31 S HN 0.266 nan 8.310 nan 0.000 0.525 32 D N 2.312 122.710 120.400 -0.003 0.000 2.374 32 D HA 0.277 4.917 4.640 0.000 0.000 0.240 32 D C -0.180 176.110 176.300 -0.018 0.000 1.229 32 D CA 0.005 53.994 54.000 -0.019 0.000 0.895 32 D CB 0.957 41.742 40.800 -0.024 0.000 1.046 32 D HN 0.521 nan 8.370 nan 0.000 0.498 33 D N 1.101 121.487 120.400 -0.022 0.000 3.013 33 D HA 0.115 4.755 4.640 0.000 0.000 0.235 33 D C 1.469 177.749 176.300 -0.032 0.000 1.540 33 D CA 0.050 54.037 54.000 -0.022 0.000 1.303 33 D CB -0.416 40.375 40.800 -0.015 0.000 0.980 33 D HN 0.360 nan 8.370 nan 0.000 0.250 34 G N 0.615 109.392 108.800 -0.039 0.000 2.393 34 G HA2 0.083 4.043 3.960 0.000 0.000 0.268 34 G HA3 0.083 4.043 3.960 0.000 0.000 0.268 34 G C 0.016 174.877 174.900 -0.066 0.000 1.472 34 G CA -0.165 44.905 45.100 -0.051 0.000 1.059 34 G HN 0.163 nan 8.290 nan 0.000 0.555 35 Q N 0.408 120.157 119.800 -0.086 0.000 2.417 35 Q HA 0.218 4.558 4.340 0.000 0.000 0.241 35 Q C -2.200 173.718 176.000 -0.136 0.000 1.008 35 Q CA -1.252 54.479 55.803 -0.119 0.000 0.901 35 Q CB 0.223 28.873 28.738 -0.147 0.000 1.259 35 Q HN 0.202 nan 8.270 nan 0.000 0.489 36 P HA 0.081 nan 4.420 nan 0.000 0.267 36 P C -0.618 176.638 177.300 -0.074 0.000 1.201 36 P CA 0.326 63.363 63.100 -0.105 0.000 0.775 36 P CB 0.499 32.139 31.700 -0.100 0.000 0.854 37 G N -0.029 108.822 108.800 0.086 0.000 2.411 37 G HA2 0.340 4.300 3.960 0.000 0.000 0.295 37 G HA3 0.340 4.300 3.960 0.000 0.000 0.295 37 G C -1.433 173.448 174.900 -0.031 0.000 1.542 37 G CA -0.635 44.524 45.100 0.097 0.000 0.814 37 G HN 0.326 nan 8.290 nan 0.000 0.557 38 V N 0.925 120.793 119.914 -0.078 0.000 2.585 38 V HA 0.126 4.246 4.120 0.000 0.000 0.296 38 V C 0.994 177.015 176.094 -0.123 0.000 1.035 38 V CA 0.437 62.655 62.300 -0.137 0.000 1.084 38 V CB 1.276 33.025 31.823 -0.123 0.000 0.953 38 V HN 0.753 nan 8.190 nan 0.000 0.483 39 Q N 3.257 122.961 119.800 -0.161 0.000 2.297 39 Q HA 0.446 4.786 4.340 0.000 0.000 0.265 39 Q C 0.628 176.696 176.000 0.113 0.000 0.904 39 Q CA 0.127 55.881 55.803 -0.082 0.000 0.969 39 Q CB 0.664 29.341 28.738 -0.101 0.000 1.115 39 Q HN 1.007 nan 8.270 nan 0.000 0.433 40 G N -0.127 108.775 108.800 0.170 0.000 2.325 40 G HA2 0.341 4.301 3.960 0.000 0.000 0.297 40 G HA3 0.341 4.301 3.960 0.000 0.000 0.297 40 G C -2.116 173.140 174.900 0.592 0.000 1.448 40 G CA -0.706 44.660 45.100 0.443 0.000 0.838 40 G HN 0.104 nan 8.290 nan 0.000 0.579 41 F N -0.190 120.083 119.950 0.538 0.000 3.016 41 F HA 0.907 5.434 4.527 0.000 0.000 0.324 41 F C -0.553 175.524 175.800 0.460 0.000 1.196 41 F CA 0.173 58.430 58.000 0.429 0.000 0.929 41 F CB 1.754 40.989 39.000 0.391 0.000 1.440 41 F HN 1.466 nan 8.300 nan 0.000 0.505 42 A N 0.399 123.217 122.820 -0.002 0.000 2.605 42 A HA 0.782 5.102 4.320 0.000 0.000 0.294 42 A C -1.249 176.363 177.584 0.046 0.000 1.062 42 A CA 0.001 52.105 52.037 0.112 0.000 0.682 42 A CB 1.183 20.116 19.000 -0.111 0.000 1.278 42 A HN 1.607 nan 8.150 nan 0.000 0.410 43 G N -0.915 107.927 108.800 0.068 0.000 2.782 43 G HA2 0.630 4.590 3.960 0.000 0.000 0.304 43 G HA3 0.630 4.590 3.960 0.000 0.000 0.304 43 G C -2.067 172.665 174.900 -0.280 0.000 1.315 43 G CA -0.471 44.649 45.100 0.033 0.000 0.791 43 G HN 0.706 nan 8.290 nan 0.000 0.519 44 Y N 0.280 120.645 120.300 0.110 0.000 2.376 44 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 44 Y C 0.577 176.463 175.900 -0.023 0.000 0.965 44 Y CA -0.771 57.367 58.100 0.064 0.000 1.078 44 Y CB 2.293 40.828 38.460 0.124 0.000 1.193 44 Y HN 0.482 nan 8.280 nan 0.000 0.452 45 K N 1.547 121.967 120.400 0.033 0.000 2.448 45 K HA 0.396 4.716 4.320 0.000 0.000 0.278 45 K C 0.227 176.552 176.600 -0.459 0.000 1.009 45 K CA 0.668 56.863 56.287 -0.154 0.000 0.995 45 K CB 0.639 33.064 32.500 -0.125 0.000 0.917 45 K HN 0.931 nan 8.250 nan 0.000 0.481 46 A N 3.260 125.613 122.820 -0.779 0.000 2.026 46 A HA 0.433 4.753 4.320 0.000 0.000 0.198 46 A C 0.641 177.479 177.584 -1.244 0.000 1.390 46 A CA 0.864 51.908 52.037 -1.655 0.000 0.915 46 A CB 0.385 18.444 19.000 -1.570 0.000 0.974 46 A HN 0.911 nan 8.150 nan 0.000 0.477 47 G N -1.551 106.750 108.800 -0.832 0.000 2.351 47 G HA2 0.415 4.375 3.960 0.000 0.000 0.279 47 G HA3 0.415 4.375 3.960 0.000 0.000 0.279 47 G C -1.295 173.509 174.900 -0.160 0.000 1.297 47 G CA -0.425 44.435 45.100 -0.400 0.000 0.886 47 G HN 0.247 nan 8.290 nan 0.000 0.493 48 M N 0.391 120.062 119.600 0.120 0.000 2.572 48 M HA 0.734 5.214 4.480 0.000 0.000 0.299 48 M C -0.363 176.060 176.300 0.205 0.000 1.205 48 M CA -0.657 54.720 55.300 0.128 0.000 0.876 48 M CB 2.930 35.573 32.600 0.071 0.000 1.728 48 M HN 0.993 nan 8.290 nan 0.000 0.458 49 T N -2.418 112.219 114.554 0.138 0.000 2.802 49 T HA 0.528 4.878 4.350 0.000 0.000 0.311 49 T C -1.143 173.621 174.700 0.107 0.000 1.405 49 T CA -1.124 61.036 62.100 0.100 0.000 1.016 49 T CB 1.306 70.165 68.868 -0.015 0.000 1.352 49 T HN 0.777 nan 8.240 nan 0.000 0.498 50 H N -0.576 118.496 119.070 0.004 0.000 2.559 50 H HA 0.891 5.447 4.556 0.000 0.000 0.343 50 H C -1.028 174.293 175.328 -0.012 0.000 1.209 50 H CA -1.246 54.810 56.048 0.013 0.000 1.287 50 H CB 1.431 31.216 29.762 0.037 0.000 1.650 50 H HN 0.622 nan 8.280 nan 0.000 0.567 51 V N 0.994 120.939 119.914 0.051 0.000 3.114 51 V HA 0.429 4.549 4.120 0.000 0.000 0.308 51 V C -1.173 174.984 176.094 0.105 0.000 1.168 51 V CA -0.774 61.514 62.300 -0.021 0.000 1.015 51 V CB 2.356 34.167 31.823 -0.020 0.000 1.050 51 V HN 0.660 nan 8.190 nan 0.000 0.433 52 V N 5.882 125.871 119.914 0.125 0.000 2.435 52 V HA 0.639 4.759 4.120 0.000 0.000 0.290 52 V C -0.501 175.654 176.094 0.101 0.000 1.030 52 V CA -0.425 61.966 62.300 0.153 0.000 0.881 52 V CB 1.261 33.209 31.823 0.209 0.000 0.983 52 V HN 0.685 nan 8.190 nan 0.000 0.445 53 L N 4.230 125.502 121.223 0.081 0.000 2.283 53 L HA 0.674 5.014 4.340 0.000 0.000 0.259 53 L C -0.377 176.524 176.870 0.052 0.000 1.027 53 L CA -0.570 54.306 54.840 0.060 0.000 0.828 53 L CB 2.307 44.398 42.059 0.053 0.000 1.380 53 L HN 0.373 nan 8.230 nan 0.000 0.425 54 V N 1.548 121.486 119.914 0.041 0.000 2.370 54 V HA 0.323 4.443 4.120 0.000 0.000 0.283 54 V C 0.196 176.309 176.094 0.032 0.000 1.023 54 V CA -0.983 61.337 62.300 0.034 0.000 0.857 54 V CB 1.220 33.059 31.823 0.028 0.000 0.985 54 V HN 0.703 nan 8.190 nan 0.000 0.443 55 N N 3.578 122.297 118.700 0.032 0.000 2.315 55 N HA -0.078 4.662 4.740 0.000 0.000 0.270 55 N C 0.477 176.004 175.510 0.028 0.000 1.329 55 N CA 0.536 53.605 53.050 0.032 0.000 0.860 55 N CB 0.975 39.480 38.487 0.030 0.000 1.095 55 N HN 0.675 nan 8.380 nan 0.000 0.487 56 D N 1.821 122.239 120.400 0.030 0.000 2.216 56 D HA -0.045 4.595 4.640 0.000 0.000 0.208 56 D C 0.094 176.411 176.300 0.028 0.000 0.960 56 D CA 0.543 54.557 54.000 0.024 0.000 0.861 56 D CB 0.066 40.877 40.800 0.019 0.000 0.985 56 D HN 0.646 nan 8.370 nan 0.000 0.493 57 E N 1.888 122.110 120.200 0.038 0.000 2.614 57 E HA -0.059 4.291 4.350 0.000 0.000 0.245 57 E C -1.498 175.121 176.600 0.030 0.000 1.039 57 E CA -0.862 55.562 56.400 0.040 0.000 0.948 57 E CB 0.966 30.694 29.700 0.047 0.000 0.937 57 E HN 0.101 nan 8.360 nan 0.000 0.498 58 P HA -0.121 nan 4.420 nan 0.000 0.223 58 P C 0.138 177.451 177.300 0.021 0.000 1.151 58 P CA 0.918 64.031 63.100 0.022 0.000 0.787 58 P CB 0.377 32.089 31.700 0.020 0.000 0.788 59 N N -0.314 118.400 118.700 0.024 0.000 2.398 59 N HA 0.008 4.748 4.740 0.000 0.000 0.188 59 N C 0.576 176.099 175.510 0.021 0.000 1.122 59 N CA 0.293 53.356 53.050 0.021 0.000 0.866 59 N CB 0.151 38.652 38.487 0.023 0.000 0.970 59 N HN 0.105 nan 8.380 nan 0.000 0.462 60 S N 1.278 116.992 115.700 0.023 0.000 2.525 60 S HA 0.326 4.796 4.470 0.000 0.000 0.278 60 S C -1.744 172.867 174.600 0.019 0.000 1.234 60 S CA -1.430 56.783 58.200 0.022 0.000 1.058 60 S CB 1.578 64.794 63.200 0.026 0.000 0.983 60 S HN -0.104 nan 8.310 nan 0.000 0.495 61 P HA 0.113 nan 4.420 nan 0.000 0.230 61 P C 0.546 177.855 177.300 0.015 0.000 1.158 61 P CA 0.643 63.752 63.100 0.014 0.000 0.769 61 P CB 0.143 31.851 31.700 0.013 0.000 0.807 62 R N -0.396 120.115 120.500 0.017 0.000 2.393 62 R HA 0.104 4.444 4.340 0.000 0.000 0.244 62 R C 0.544 176.856 176.300 0.020 0.000 0.920 62 R CA -0.200 55.911 56.100 0.018 0.000 1.076 62 R CB -0.028 30.284 30.300 0.021 0.000 1.119 62 R HN 0.306 nan 8.270 nan 0.000 0.524 63 E N 0.768 120.980 120.200 0.020 0.000 2.694 63 E HA -0.103 4.247 4.350 0.000 0.000 0.250 63 E C 0.677 177.287 176.600 0.018 0.000 0.963 63 E CA 1.059 57.471 56.400 0.020 0.000 0.949 63 E CB 0.164 29.875 29.700 0.018 0.000 0.911 63 E HN 0.448 nan 8.360 nan 0.000 0.500 64 G N 3.662 112.474 108.800 0.019 0.000 2.213 64 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 64 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 64 G C 0.282 175.193 174.900 0.019 0.000 0.991 64 G CA 0.258 45.369 45.100 0.018 0.000 0.629 64 G HN 0.511 nan 8.290 nan 0.000 0.517 65 M N 0.948 120.560 119.600 0.021 0.000 2.368 65 M HA 0.433 4.913 4.480 0.000 0.000 0.311 65 M C 0.368 176.684 176.300 0.028 0.000 1.168 65 M CA -0.656 54.657 55.300 0.021 0.000 1.044 65 M CB 0.607 33.219 32.600 0.020 0.000 1.506 65 M HN 0.019 nan 8.290 nan 0.000 0.475 66 E N 2.012 122.229 120.200 0.028 0.000 2.392 66 E HA 0.086 4.436 4.350 0.000 0.000 0.264 66 E C -0.935 175.690 176.600 0.042 0.000 1.024 66 E CA 0.383 56.806 56.400 0.038 0.000 0.903 66 E CB 0.741 30.461 29.700 0.034 0.000 0.963 66 E HN 0.468 nan 8.360 nan 0.000 0.432 67 E N 1.301 121.534 120.200 0.055 0.000 2.313 67 E HA 0.160 4.510 4.350 0.000 0.000 0.280 67 E C -1.426 175.219 176.600 0.076 0.000 0.898 67 E CA -0.325 56.108 56.400 0.056 0.000 0.803 67 E CB 1.211 30.941 29.700 0.049 0.000 1.286 67 E HN 0.215 nan 8.360 nan 0.000 0.401 68 T N 2.617 117.220 114.554 0.081 0.000 2.814 68 T HA 0.308 4.658 4.350 0.000 0.000 0.297 68 T C -0.398 174.360 174.700 0.097 0.000 0.956 68 T CA -0.217 61.952 62.100 0.115 0.000 1.123 68 T CB 0.792 69.726 68.868 0.109 0.000 0.902 68 T HN 0.163 nan 8.240 nan 0.000 0.528 69 V N 6.856 126.840 119.914 0.117 0.000 2.588 69 V HA 0.401 4.521 4.120 0.000 0.000 0.304 69 V C -2.370 173.791 176.094 0.113 0.000 1.042 69 V CA -2.288 60.069 62.300 0.094 0.000 0.877 69 V CB 2.110 33.980 31.823 0.078 0.000 0.996 69 V HN 0.660 nan 8.190 nan 0.000 0.425 70 P HA 0.421 nan 4.420 nan 0.000 0.279 70 P C -1.119 176.225 177.300 0.073 0.000 1.239 70 P CA -0.166 62.989 63.100 0.092 0.000 0.789 70 P CB 1.297 33.032 31.700 0.059 0.000 0.933 71 V N 2.679 122.634 119.914 0.068 0.000 2.888 71 V HA 0.372 4.492 4.120 0.000 0.000 0.309 71 V C -0.626 175.486 176.094 0.031 0.000 1.114 71 V CA -0.347 61.981 62.300 0.047 0.000 0.940 71 V CB 2.720 34.566 31.823 0.038 0.000 1.021 71 V HN 0.448 nan 8.190 nan 0.000 0.426 72 T N 4.459 119.022 114.554 0.014 0.000 2.795 72 T HA 0.506 4.856 4.350 0.000 0.000 0.282 72 T C -0.385 174.287 174.700 -0.046 0.000 0.980 72 T CA -0.238 61.847 62.100 -0.025 0.000 1.012 72 T CB 1.365 70.213 68.868 -0.033 0.000 0.936 72 T HN 0.415 nan 8.240 nan 0.000 0.457 73 V N 5.514 125.347 119.914 -0.135 0.000 2.432 73 V HA 0.434 4.554 4.120 0.000 0.000 0.275 73 V C 0.050 176.014 176.094 -0.217 0.000 1.043 73 V CA -0.462 61.726 62.300 -0.187 0.000 0.925 73 V CB 0.561 32.196 31.823 -0.314 0.000 0.985 73 V HN 0.761 nan 8.190 nan 0.000 0.466 74 I N 4.120 124.663 120.570 -0.045 0.000 2.466 74 I HA 0.372 4.542 4.170 0.000 0.000 0.289 74 I C 0.082 176.275 176.117 0.127 0.000 1.026 74 I CA -0.549 60.767 61.300 0.028 0.000 1.078 74 I CB 2.114 40.223 38.000 0.181 0.000 1.249 74 I HN 0.575 nan 8.210 nan 0.000 0.429 75 E N 4.875 125.160 120.200 0.141 0.000 2.217 75 E HA 0.169 4.519 4.350 0.000 0.000 0.279 75 E C -0.287 176.472 176.600 0.264 0.000 1.068 75 E CA -0.042 56.496 56.400 0.230 0.000 0.882 75 E CB 0.815 30.673 29.700 0.264 0.000 1.039 75 E HN 0.542 nan 8.360 nan 0.000 0.418 76 T N 1.002 115.695 114.554 0.233 0.000 3.390 76 T HA 0.338 4.688 4.350 0.000 0.000 0.351 76 T C -2.557 172.305 174.700 0.270 0.000 1.759 76 T CA -2.093 60.169 62.100 0.271 0.000 1.561 76 T CB 0.486 69.469 68.868 0.192 0.000 1.011 76 T HN 0.097 nan 8.240 nan 0.000 0.689 77 P HA 0.329 nan 4.420 nan 0.000 0.274 77 P C -2.567 174.867 177.300 0.222 0.000 1.260 77 P CA -1.374 61.828 63.100 0.170 0.000 0.793 77 P CB -0.315 31.465 31.700 0.133 0.000 1.048 78 P HA 0.166 nan 4.420 nan 0.000 0.271 78 P C -0.259 177.017 177.300 -0.040 0.000 1.218 78 P CA 0.616 63.790 63.100 0.123 0.000 0.780 78 P CB 0.340 32.051 31.700 0.018 0.000 0.901 79 M N 2.107 121.570 119.600 -0.228 0.000 2.799 79 M HA 0.514 4.994 4.480 0.000 0.000 0.274 79 M C 0.243 176.320 176.300 -0.372 0.000 1.137 79 M CA -0.752 54.271 55.300 -0.462 0.000 0.897 79 M CB 1.156 33.327 32.600 -0.714 0.000 1.567 79 M HN 0.063 nan 8.290 nan 0.000 0.536 80 R N 0.458 120.765 120.500 -0.322 0.000 2.514 80 R HA 0.527 4.867 4.340 0.000 0.000 0.296 80 R C -1.431 174.905 176.300 0.060 0.000 1.012 80 R CA -0.604 55.430 56.100 -0.110 0.000 0.897 80 R CB 1.546 31.684 30.300 -0.269 0.000 1.184 80 R HN 0.797 nan 8.270 nan 0.000 0.440 81 A N 3.222 126.118 122.820 0.127 0.000 2.506 81 A HA 0.306 4.626 4.320 0.000 0.000 0.320 81 A C 1.079 178.627 177.584 -0.060 0.000 1.424 81 A CA -0.501 51.518 52.037 -0.030 0.000 1.044 81 A CB 0.078 18.943 19.000 -0.225 0.000 1.140 81 A HN 0.489 nan 8.150 nan 0.000 0.538 82 V N 0.942 120.839 119.914 -0.030 0.000 3.041 82 V HA 0.267 4.387 4.120 0.000 0.000 0.260 82 V C 1.189 177.055 176.094 -0.380 0.000 1.105 82 V CA 1.513 63.785 62.300 -0.047 0.000 1.125 82 V CB -1.604 30.356 31.823 0.229 0.000 0.730 82 V HN 1.056 nan 8.190 nan 0.000 0.479 83 A N -0.354 122.138 122.820 -0.546 0.000 2.586 83 A HA 0.705 5.025 4.320 0.000 0.000 0.290 83 A C -1.824 175.487 177.584 -0.455 0.000 1.086 83 A CA -0.375 51.208 52.037 -0.757 0.000 0.665 83 A CB 1.688 19.606 19.000 -1.804 0.000 1.279 83 A HN -0.001 nan 8.150 nan 0.000 0.423 84 L N 1.533 122.542 121.223 -0.357 0.000 2.345 84 L HA 0.565 4.905 4.340 0.000 0.000 0.274 84 L C -0.160 176.614 176.870 -0.159 0.000 0.999 84 L CA -0.261 54.453 54.840 -0.210 0.000 0.849 84 L CB 0.907 42.880 42.059 -0.143 0.000 1.220 84 L HN 0.951 nan 8.230 nan 0.000 0.422 85 R N 3.960 124.381 120.500 -0.133 0.000 2.428 85 R HA 0.796 5.136 4.340 0.000 0.000 0.294 85 R C -1.041 175.214 176.300 -0.074 0.000 1.000 85 R CA -0.289 55.746 56.100 -0.108 0.000 0.960 85 R CB 1.655 31.892 30.300 -0.105 0.000 1.076 85 R HN 0.751 nan 8.270 nan 0.000 0.475 86 A N 3.728 126.477 122.820 -0.118 0.000 2.371 86 A HA 0.528 4.848 4.320 0.000 0.000 0.311 86 A C -1.765 175.734 177.584 -0.142 0.000 1.068 86 A CA -0.600 51.410 52.037 -0.045 0.000 0.744 86 A CB 0.928 19.914 19.000 -0.022 0.000 1.239 86 A HN 0.693 nan 8.150 nan 0.000 0.435 87 Y N 0.641 120.936 120.300 -0.008 0.000 2.457 87 Y HA 0.487 5.037 4.550 0.000 0.000 0.333 87 Y C 0.696 176.602 175.900 0.009 0.000 1.119 87 Y CA -0.421 57.685 58.100 0.010 0.000 1.143 87 Y CB 1.643 40.111 38.460 0.014 0.000 1.230 87 Y HN 0.784 nan 8.280 nan 0.000 0.469 88 E N 0.505 120.794 120.200 0.149 0.000 2.212 88 E HA 0.351 4.701 4.350 0.000 0.000 0.268 88 E C -1.564 175.096 176.600 0.100 0.000 0.902 88 E CA -1.087 55.370 56.400 0.096 0.000 0.779 88 E CB 1.444 31.181 29.700 0.061 0.000 1.172 88 E HN 0.356 nan 8.360 nan 0.000 0.409 89 D N 3.030 123.470 120.400 0.067 0.000 2.344 89 D HA 0.099 4.739 4.640 0.000 0.000 0.253 89 D C -0.347 175.969 176.300 0.026 0.000 1.255 89 D CA 0.280 54.309 54.000 0.048 0.000 0.894 89 D CB 1.058 41.875 40.800 0.029 0.000 1.067 89 D HN 0.552 nan 8.370 nan 0.000 0.492 90 T N -0.595 113.975 114.554 0.027 0.000 2.912 90 T HA 0.456 4.806 4.350 0.000 0.000 0.288 90 T C -2.065 172.576 174.700 -0.100 0.000 1.030 90 T CA -2.214 59.873 62.100 -0.021 0.000 1.020 90 T CB 2.239 71.131 68.868 0.040 0.000 1.056 90 T HN -0.164 nan 8.240 nan 0.000 0.480 91 P HA 0.014 nan 4.420 nan 0.000 0.229 91 P C -0.180 176.857 177.300 -0.439 0.000 1.150 91 P CA 0.990 63.852 63.100 -0.398 0.000 0.765 91 P CB -0.278 31.075 31.700 -0.577 0.000 0.783 92 Y N -1.555 118.764 120.300 0.033 0.000 2.720 92 Y HA 0.448 4.998 4.550 0.000 0.000 0.277 92 Y C 1.502 177.426 175.900 0.040 0.000 1.144 92 Y CA -0.404 57.716 58.100 0.033 0.000 1.221 92 Y CB 0.199 38.680 38.460 0.034 0.000 1.163 92 Y HN -0.069 nan 8.280 nan 0.000 0.537 93 G N 0.660 109.528 108.800 0.113 0.000 2.660 93 G HA2 -0.199 3.761 3.960 0.000 0.000 0.247 93 G HA3 -0.199 3.761 3.960 0.000 0.000 0.247 93 G C -0.918 174.047 174.900 0.107 0.000 1.328 93 G CA -1.089 44.068 45.100 0.096 0.000 0.884 93 G HN 0.186 nan 8.290 nan 0.000 0.531 94 Q N 0.210 120.073 119.800 0.105 0.000 2.314 94 Q HA 0.526 4.866 4.340 0.000 0.000 0.258 94 Q C 0.498 176.653 176.000 0.259 0.000 0.954 94 Q CA 0.231 56.129 55.803 0.157 0.000 0.890 94 Q CB 0.864 29.652 28.738 0.083 0.000 1.210 94 Q HN 0.472 nan 8.270 nan 0.000 0.410 95 R N 2.825 123.498 120.500 0.289 0.000 2.686 95 R HA 0.426 4.766 4.340 0.000 0.000 0.283 95 R C -2.651 173.714 176.300 0.109 0.000 0.978 95 R CA -2.259 53.979 56.100 0.230 0.000 0.897 95 R CB 1.676 32.061 30.300 0.142 0.000 1.192 95 R HN 0.375 nan 8.270 nan 0.000 0.457 96 P HA 0.028 nan 4.420 nan 0.000 0.267 96 P C 0.052 177.239 177.300 -0.188 0.000 1.209 96 P CA 0.174 63.015 63.100 -0.432 0.000 0.763 96 P CB 0.745 32.258 31.700 -0.311 0.000 0.816 97 L N 2.365 123.474 121.223 -0.189 0.000 2.117 97 L HA 0.150 4.490 4.340 0.000 0.000 0.200 97 L C 0.916 177.761 176.870 -0.043 0.000 1.110 97 L CA 1.485 56.284 54.840 -0.069 0.000 0.774 97 L CB -0.044 41.991 42.059 -0.039 0.000 0.934 97 L HN 0.474 nan 8.230 nan 0.000 0.456 98 T N -3.302 111.227 114.554 -0.042 0.000 2.711 98 T HA 0.465 4.815 4.350 0.000 0.000 0.302 98 T C -1.234 173.483 174.700 0.028 0.000 1.373 98 T CA -0.947 61.167 62.100 0.023 0.000 1.000 98 T CB 2.364 71.270 68.868 0.062 0.000 1.483 98 T HN 0.086 nan 8.240 nan 0.000 0.499 99 E N -0.314 119.962 120.200 0.126 0.000 2.343 99 E HA 0.656 5.006 4.350 0.000 0.000 0.270 99 E C -1.487 175.258 176.600 0.241 0.000 0.895 99 E CA -1.167 55.301 56.400 0.114 0.000 0.767 99 E CB 2.834 32.638 29.700 0.174 0.000 1.248 99 E HN 0.451 nan 8.360 nan 0.000 0.440 100 V N 2.022 121.990 119.914 0.091 0.000 2.378 100 V HA 0.353 4.473 4.120 0.000 0.000 0.288 100 V C -0.975 175.153 176.094 0.057 0.000 1.016 100 V CA -0.763 61.672 62.300 0.224 0.000 0.840 100 V CB 0.197 32.073 31.823 0.088 0.000 0.994 100 V HN 0.612 nan 8.190 nan 0.000 0.431 101 W N 2.527 123.931 121.300 0.174 0.000 2.568 101 W HA 0.723 5.383 4.660 0.000 0.000 0.396 101 W C 1.001 177.576 176.519 0.094 0.000 1.554 101 W CA -0.139 57.247 57.345 0.069 0.000 1.605 101 W CB 0.920 30.338 29.460 -0.069 0.000 1.543 101 W HN 0.623 nan 8.180 nan 0.000 0.692 102 T N -3.210 111.516 114.554 0.286 0.000 2.735 102 T HA 0.404 4.754 4.350 0.000 0.000 0.262 102 T C -0.163 174.457 174.700 -0.133 0.000 0.955 102 T CA -0.398 61.694 62.100 -0.013 0.000 1.022 102 T CB 1.338 70.081 68.868 -0.209 0.000 1.455 102 T HN 0.366 nan 8.240 nan 0.000 0.583 103 D N -0.584 119.634 120.400 -0.303 0.000 2.526 103 D HA 0.124 4.764 4.640 0.000 0.000 0.293 103 D C -0.037 176.032 176.300 -0.385 0.000 1.081 103 D CA 0.087 53.970 54.000 -0.195 0.000 0.924 103 D CB 0.286 41.076 40.800 -0.017 0.000 1.498 103 D HN 0.632 nan 8.370 nan 0.000 0.497 104 E N 0.910 120.897 120.200 -0.355 0.000 2.029 104 E HA 0.232 4.582 4.350 0.000 0.000 0.276 104 E C -0.767 175.645 176.600 -0.313 0.000 1.163 104 E CA 0.085 56.363 56.400 -0.204 0.000 0.909 104 E CB 0.280 29.930 29.700 -0.082 0.000 1.046 104 E HN 0.038 nan 8.360 nan 0.000 0.406 105 F N 0.898 120.929 119.950 0.134 0.000 2.492 105 F HA 0.177 4.704 4.527 0.000 0.000 0.327 105 F C 0.845 176.753 175.800 0.181 0.000 1.079 105 F CA -0.970 57.127 58.000 0.161 0.000 0.967 105 F CB 1.104 40.169 39.000 0.109 0.000 1.169 105 F HN 0.422 nan 8.300 nan 0.000 0.472 106 H N 1.455 120.710 119.070 0.308 0.000 2.886 106 H HA -0.012 4.544 4.556 0.000 0.000 0.329 106 H C 1.265 176.682 175.328 0.148 0.000 1.044 106 H CA 0.404 56.581 56.048 0.214 0.000 1.456 106 H CB 1.321 31.245 29.762 0.272 0.000 1.464 106 H HN 0.890 nan 8.280 nan 0.000 0.573 107 S N 3.064 118.627 115.700 -0.228 0.000 2.428 107 S HA -0.225 4.245 4.470 0.000 0.000 0.240 107 S C 0.823 175.273 174.600 -0.251 0.000 1.036 107 S CA 1.811 59.881 58.200 -0.216 0.000 1.009 107 S CB -0.048 63.034 63.200 -0.197 0.000 0.803 107 S HN 0.831 nan 8.310 nan 0.000 0.486 108 E N -0.218 119.723 120.200 -0.432 0.000 2.651 108 E HA 0.298 4.648 4.350 0.000 0.000 0.208 108 E C 0.807 177.369 176.600 -0.063 0.000 0.997 108 E CA -0.222 56.060 56.400 -0.197 0.000 1.020 108 E CB 0.419 30.021 29.700 -0.162 0.000 1.052 108 E HN 0.360 nan 8.360 nan 0.000 0.465 109 L N 2.025 123.220 121.223 -0.047 0.000 2.313 109 L HA -0.076 4.264 4.340 0.000 0.000 0.214 109 L C 1.614 178.433 176.870 -0.085 0.000 1.119 109 L CA 1.593 56.386 54.840 -0.078 0.000 0.809 109 L CB 0.004 42.008 42.059 -0.091 0.000 0.933 109 L HN 0.089 nan 8.230 nan 0.000 0.449 110 D N -1.241 119.105 120.400 -0.090 0.000 2.390 110 D HA -0.187 4.453 4.640 0.000 0.000 0.235 110 D C 1.712 177.971 176.300 -0.069 0.000 1.040 110 D CA 0.523 54.463 54.000 -0.100 0.000 0.923 110 D CB -0.345 40.392 40.800 -0.105 0.000 0.886 110 D HN 0.386 nan 8.370 nan 0.000 0.532 111 R N -0.606 119.865 120.500 -0.048 0.000 2.246 111 R HA 0.102 4.442 4.340 0.000 0.000 0.199 111 R C 1.110 177.400 176.300 -0.017 0.000 0.984 111 R CA 0.906 56.990 56.100 -0.027 0.000 1.015 111 R CB 0.363 30.656 30.300 -0.010 0.000 0.930 111 R HN 0.198 nan 8.270 nan 0.000 0.475 112 T N -0.290 114.251 114.554 -0.022 0.000 3.098 112 T HA 0.255 4.605 4.350 0.000 0.000 0.246 112 T C 0.664 175.350 174.700 -0.023 0.000 0.983 112 T CA 0.069 62.165 62.100 -0.007 0.000 1.094 112 T CB 0.401 69.278 68.868 0.016 0.000 1.035 112 T HN -0.086 nan 8.240 nan 0.000 0.456 113 L N 1.342 122.535 121.223 -0.050 0.000 2.365 113 L HA 0.536 4.876 4.340 0.000 0.000 0.267 113 L C -0.544 176.246 176.870 -0.133 0.000 1.033 113 L CA -0.947 53.843 54.840 -0.083 0.000 0.802 113 L CB 0.755 42.758 42.059 -0.094 0.000 1.267 113 L HN -0.034 nan 8.230 nan 0.000 0.457 114 D N 1.055 121.354 120.400 -0.169 0.000 2.505 114 D HA 0.226 4.866 4.640 0.000 0.000 0.242 114 D C -0.418 175.698 176.300 -0.306 0.000 1.136 114 D CA -0.187 53.698 54.000 -0.192 0.000 0.954 114 D CB 0.946 41.653 40.800 -0.154 0.000 1.002 114 D HN 0.026 nan 8.370 nan 0.000 0.512 115 V N 3.172 122.865 119.914 -0.369 0.000 2.752 115 V HA -0.051 4.069 4.120 0.000 0.000 0.306 115 V C -1.691 174.059 176.094 -0.572 0.000 1.099 115 V CA -0.675 61.258 62.300 -0.612 0.000 1.240 115 V CB -0.251 31.163 31.823 -0.682 0.000 0.887 115 V HN 0.333 nan 8.190 nan 0.000 0.499 116 P HA 0.171 nan 4.420 nan 0.000 0.267 116 P C 0.433 177.614 177.300 -0.200 0.000 1.205 116 P CA 0.066 62.908 63.100 -0.430 0.000 0.765 116 P CB 0.647 32.059 31.700 -0.481 0.000 0.828 117 E N 0.795 120.928 120.200 -0.112 0.000 2.290 117 E HA 0.050 4.400 4.350 0.000 0.000 0.199 117 E C -0.286 176.331 176.600 0.028 0.000 0.912 117 E CA 0.426 56.810 56.400 -0.027 0.000 0.924 117 E CB 0.448 30.121 29.700 -0.046 0.000 0.901 117 E HN 0.515 nan 8.360 nan 0.000 0.487 118 D N 0.449 120.862 120.400 0.021 0.000 2.421 118 D HA 0.214 4.854 4.640 0.000 0.000 0.254 118 D C -1.297 175.069 176.300 0.109 0.000 1.238 118 D CA -0.164 53.869 54.000 0.054 0.000 0.919 118 D CB 1.290 42.105 40.800 0.024 0.000 1.152 118 D HN 0.045 nan 8.370 nan 0.000 0.552 119 H N 0.583 119.665 119.070 0.020 0.000 2.768 119 H HA 0.331 4.887 4.556 0.000 0.000 0.371 119 H C -1.562 173.801 175.328 0.058 0.000 1.151 119 H CA -0.654 55.416 56.048 0.037 0.000 1.165 119 H CB 1.880 31.682 29.762 0.066 0.000 1.722 119 H HN 0.033 nan 8.280 nan 0.000 0.543 120 D N 4.640 124.711 120.400 -0.549 0.000 2.458 120 D HA 0.269 4.909 4.640 0.000 0.000 0.258 120 D C -1.991 173.987 176.300 -0.536 0.000 1.134 120 D CA -2.416 51.356 54.000 -0.379 0.000 0.915 120 D CB 1.382 42.072 40.800 -0.183 0.000 1.028 120 D HN 0.368 nan 8.370 nan 0.000 0.508 121 P HA -0.078 nan 4.420 nan 0.000 0.218 121 P C 0.728 177.996 177.300 -0.053 0.000 1.148 121 P CA 0.854 63.881 63.100 -0.122 0.000 0.822 121 P CB 0.454 32.177 31.700 0.038 0.000 0.784 122 D N -0.456 119.906 120.400 -0.062 0.000 2.103 122 D HA -0.083 4.557 4.640 0.000 0.000 0.199 122 D C 2.005 178.289 176.300 -0.027 0.000 0.978 122 D CA 1.386 55.369 54.000 -0.030 0.000 0.829 122 D CB -0.590 40.196 40.800 -0.025 0.000 0.981 122 D HN 0.075 nan 8.370 nan 0.000 0.464 123 A N 1.642 124.435 122.820 -0.046 0.000 1.908 123 A HA -0.077 4.243 4.320 0.000 0.000 0.218 123 A C 2.368 179.947 177.584 -0.008 0.000 1.181 123 A CA 2.192 54.213 52.037 -0.027 0.000 0.627 123 A CB -0.652 18.327 19.000 -0.035 0.000 0.818 123 A HN 0.251 nan 8.150 nan 0.000 0.445 124 A N -0.369 122.444 122.820 -0.011 0.000 1.858 124 A HA -0.198 4.122 4.320 0.000 0.000 0.216 124 A C 2.050 179.655 177.584 0.035 0.000 1.190 124 A CA 1.848 53.908 52.037 0.038 0.000 0.617 124 A CB -0.699 18.360 19.000 0.098 0.000 0.827 124 A HN 0.655 nan 8.150 nan 0.000 0.443 125 E N -0.377 119.839 120.200 0.027 0.000 2.049 125 E HA -0.290 4.060 4.350 0.000 0.000 0.198 125 E C 2.062 178.676 176.600 0.023 0.000 1.007 125 E CA 1.602 58.017 56.400 0.024 0.000 0.809 125 E CB -0.215 29.496 29.700 0.018 0.000 0.749 125 E HN 0.730 nan 8.360 nan 0.000 0.450 126 E N 0.264 120.473 120.200 0.015 0.000 2.070 126 E HA -0.315 4.035 4.350 0.000 0.000 0.197 126 E C 2.212 178.825 176.600 0.021 0.000 1.004 126 E CA 1.630 58.039 56.400 0.015 0.000 0.805 126 E CB -0.114 29.590 29.700 0.007 0.000 0.744 126 E HN 0.334 nan 8.360 nan 0.000 0.451 127 Q N 0.279 120.092 119.800 0.022 0.000 2.096 127 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 127 Q C 2.263 178.283 176.000 0.033 0.000 0.982 127 Q CA 1.840 57.658 55.803 0.025 0.000 0.850 127 Q CB -0.115 28.638 28.738 0.026 0.000 0.901 127 Q HN 0.420 nan 8.270 nan 0.000 0.422 128 I N 0.197 120.788 120.570 0.035 0.000 2.286 128 I HA -0.285 3.885 4.170 0.000 0.000 0.248 128 I C 2.380 178.538 176.117 0.069 0.000 1.115 128 I CA 1.161 62.485 61.300 0.041 0.000 1.392 128 I CB -0.269 37.748 38.000 0.028 0.000 1.065 128 I HN 0.200 nan 8.210 nan 0.000 0.418 129 R N 0.422 120.961 120.500 0.065 0.000 2.090 129 R HA -0.098 4.242 4.340 0.000 0.000 0.228 129 R C 1.715 178.055 176.300 0.065 0.000 1.110 129 R CA 1.105 57.255 56.100 0.085 0.000 0.973 129 R CB -0.387 29.944 30.300 0.051 0.000 0.869 129 R HN 0.323 nan 8.270 nan 0.000 0.440 130 D N 1.092 121.517 120.400 0.042 0.000 2.178 130 D HA -0.088 4.552 4.640 0.000 0.000 0.201 130 D C 1.801 178.126 176.300 0.042 0.000 0.980 130 D CA 1.344 55.361 54.000 0.028 0.000 0.842 130 D CB -0.041 40.771 40.800 0.021 0.000 0.948 130 D HN 0.232 nan 8.370 nan 0.000 0.472 131 A N 0.358 123.216 122.820 0.062 0.000 1.897 131 A HA -0.206 4.114 4.320 0.000 0.000 0.215 131 A C 2.057 179.713 177.584 0.121 0.000 1.181 131 A CA 1.518 53.598 52.037 0.072 0.000 0.620 131 A CB -0.752 18.285 19.000 0.062 0.000 0.821 131 A HN 0.235 nan 8.150 nan 0.000 0.443 132 H N 0.442 119.517 119.070 0.009 0.000 2.352 132 H HA -0.090 4.466 4.556 0.000 0.000 0.299 132 H C 1.824 177.155 175.328 0.005 0.000 1.097 132 H CA 2.032 58.084 56.048 0.008 0.000 1.311 132 H CB -0.319 29.446 29.762 0.006 0.000 1.377 132 H HN 0.631 nan 8.280 nan 0.000 0.504 133 E N -0.279 119.910 120.200 -0.018 0.000 2.085 133 E HA -0.124 4.226 4.350 0.000 0.000 0.194 133 E C 2.125 178.711 176.600 -0.023 0.000 0.994 133 E CA 0.936 57.280 56.400 -0.093 0.000 0.801 133 E CB -0.147 29.515 29.700 -0.064 0.000 0.743 133 E HN 0.565 nan 8.360 nan 0.000 0.453 134 A N 0.276 123.108 122.820 0.020 0.000 2.209 134 A HA 0.146 4.466 4.320 0.000 0.000 0.212 134 A C 1.697 179.305 177.584 0.039 0.000 1.158 134 A CA 0.881 52.933 52.037 0.024 0.000 0.742 134 A CB -0.457 18.559 19.000 0.026 0.000 0.790 134 A HN 0.348 nan 8.150 nan 0.000 0.472 135 G N -0.655 108.189 108.800 0.073 0.000 2.198 135 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 135 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 135 G C 0.177 175.117 174.900 0.066 0.000 1.025 135 G CA 0.521 45.673 45.100 0.086 0.000 0.769 135 G HN 0.474 nan 8.290 nan 0.000 0.507 136 D N -0.904 119.536 120.400 0.067 0.000 2.398 136 D HA 0.144 4.784 4.640 0.000 0.000 0.210 136 D C 1.127 177.458 176.300 0.051 0.000 1.094 136 D CA -0.338 53.691 54.000 0.049 0.000 0.839 136 D CB 0.485 41.309 40.800 0.041 0.000 0.963 136 D HN 0.395 nan 8.370 nan 0.000 0.506 137 L N 1.290 122.546 121.223 0.055 0.000 2.462 137 L HA 0.309 4.649 4.340 0.000 0.000 0.272 137 L C 1.279 178.159 176.870 0.017 0.000 1.166 137 L CA 0.298 55.154 54.840 0.026 0.000 0.880 137 L CB 1.046 43.085 42.059 -0.033 0.000 1.142 137 L HN -0.036 nan 8.230 nan 0.000 0.473 138 G N 3.704 112.535 108.800 0.052 0.000 2.620 138 G HA2 0.103 4.063 3.960 0.000 0.000 0.200 138 G HA3 0.103 4.063 3.960 0.000 0.000 0.200 138 G C -0.234 174.678 174.900 0.020 0.000 1.710 138 G CA 0.599 45.732 45.100 0.055 0.000 0.919 138 G HN 0.726 nan 8.290 nan 0.000 0.455 139 D N -1.003 119.424 120.400 0.045 0.000 2.553 139 D HA 0.548 5.188 4.640 0.000 0.000 0.249 139 D C -0.852 175.475 176.300 0.045 0.000 1.062 139 D CA -0.764 53.228 54.000 -0.014 0.000 1.085 139 D CB 1.202 41.948 40.800 -0.090 0.000 1.350 139 D HN 0.230 nan 8.370 nan 0.000 0.575 140 L N -0.393 120.811 121.223 -0.033 0.000 2.381 140 L HA 0.615 4.955 4.340 0.000 0.000 0.274 140 L C -0.005 176.806 176.870 -0.098 0.000 0.988 140 L CA -0.762 54.060 54.840 -0.029 0.000 0.824 140 L CB 1.875 43.892 42.059 -0.071 0.000 1.263 140 L HN 0.229 nan 8.230 nan 0.000 0.410 141 R N 3.490 123.959 120.500 -0.051 0.000 2.795 141 R HA 0.745 5.085 4.340 0.000 0.000 0.275 141 R C -1.434 174.794 176.300 -0.120 0.000 0.981 141 R CA -0.974 55.048 56.100 -0.130 0.000 0.917 141 R CB 2.607 32.864 30.300 -0.071 0.000 1.202 141 R HN 0.449 nan 8.270 nan 0.000 0.469 142 L N 2.902 124.026 121.223 -0.164 0.000 2.296 142 L HA 0.433 4.773 4.340 0.000 0.000 0.286 142 L C -0.072 176.725 176.870 -0.122 0.000 1.023 142 L CA -1.010 53.727 54.840 -0.171 0.000 0.812 142 L CB 1.334 43.266 42.059 -0.212 0.000 1.223 142 L HN 0.373 nan 8.230 nan 0.000 0.421 143 I N 2.830 123.302 120.570 -0.162 0.000 2.505 143 I HA 0.116 4.286 4.170 0.000 0.000 0.287 143 I C 0.365 176.450 176.117 -0.053 0.000 1.104 143 I CA 0.521 61.758 61.300 -0.105 0.000 1.387 143 I CB 0.250 38.110 38.000 -0.232 0.000 1.404 143 I HN 0.603 nan 8.210 nan 0.000 0.528 144 T N 6.441 121.018 114.554 0.039 0.000 2.912 144 T HA 0.538 4.888 4.350 0.000 0.000 0.288 144 T C -0.232 174.554 174.700 0.143 0.000 1.030 144 T CA -0.571 61.575 62.100 0.077 0.000 1.020 144 T CB 2.171 71.084 68.868 0.075 0.000 1.056 144 T HN 0.659 nan 8.240 nan 0.000 0.480 145 H N -0.406 118.700 119.070 0.060 0.000 2.895 145 H HA 0.648 5.204 4.556 0.000 0.000 0.373 145 H C -0.762 174.570 175.328 0.007 0.000 1.174 145 H CA -0.876 55.207 56.048 0.058 0.000 1.144 145 H CB 1.475 31.304 29.762 0.111 0.000 1.793 145 H HN 0.705 nan 8.280 nan 0.000 0.551 146 T N -0.752 113.860 114.554 0.098 0.000 2.862 146 T HA 0.444 4.794 4.350 0.000 0.000 0.276 146 T C 0.110 174.905 174.700 0.158 0.000 0.974 146 T CA -0.811 61.305 62.100 0.025 0.000 0.966 146 T CB 1.259 70.202 68.868 0.125 0.000 1.072 146 T HN 0.351 nan 8.240 nan 0.000 0.538 147 V N 2.824 122.788 119.914 0.083 0.000 2.260 147 V HA 0.275 4.395 4.120 0.000 0.000 0.263 147 V C -1.841 174.314 176.094 0.102 0.000 1.036 147 V CA -1.504 60.830 62.300 0.057 0.000 0.874 147 V CB 0.486 32.238 31.823 -0.118 0.000 1.116 147 V HN 0.739 nan 8.190 nan 0.000 0.454 148 P HA -0.130 nan 4.420 nan 0.000 0.223 148 P C 1.191 178.464 177.300 -0.045 0.000 1.144 148 P CA 1.081 64.141 63.100 -0.066 0.000 0.783 148 P CB 0.387 32.055 31.700 -0.054 0.000 0.771 149 D N -0.882 119.554 120.400 0.060 0.000 2.178 149 D HA -0.082 4.558 4.640 0.000 0.000 0.202 149 D C 1.970 178.299 176.300 0.047 0.000 0.974 149 D CA 1.118 55.161 54.000 0.071 0.000 0.841 149 D CB -0.505 40.398 40.800 0.172 0.000 0.953 149 D HN -0.015 nan 8.370 nan 0.000 0.478 150 A N -0.177 122.673 122.820 0.050 0.000 1.972 150 A HA -0.030 4.290 4.320 0.000 0.000 0.219 150 A C 1.021 178.625 177.584 0.033 0.000 1.169 150 A CA 0.604 52.669 52.037 0.047 0.000 0.635 150 A CB -0.121 18.910 19.000 0.052 0.000 0.810 150 A HN 0.094 nan 8.150 nan 0.000 0.446 151 V N 0.747 120.662 119.914 0.002 0.000 2.368 151 V HA 0.168 4.288 4.120 0.000 0.000 0.266 151 V C -1.740 174.308 176.094 -0.076 0.000 1.045 151 V CA -0.965 61.321 62.300 -0.023 0.000 0.899 151 V CB 0.991 32.774 31.823 -0.067 0.000 1.006 151 V HN 0.218 nan 8.190 nan 0.000 0.470 152 P HA -0.045 nan 4.420 nan 0.000 0.217 152 P C 1.735 178.939 177.300 -0.161 0.000 1.151 152 P CA 0.970 64.021 63.100 -0.083 0.000 0.828 152 P CB 0.270 31.941 31.700 -0.048 0.000 0.788 153 S N -0.847 114.693 115.700 -0.268 0.000 2.419 153 S HA -0.038 4.432 4.470 0.000 0.000 0.233 153 S C 0.958 175.313 174.600 -0.409 0.000 1.016 153 S CA 0.667 58.564 58.200 -0.505 0.000 0.974 153 S CB -0.702 61.752 63.200 -1.243 0.000 0.786 153 S HN -0.050 nan 8.310 nan 0.000 0.492 154 V N 3.381 123.115 119.914 -0.301 0.000 2.432 154 V HA 0.164 4.284 4.120 0.000 0.000 0.271 154 V C -1.552 174.439 176.094 -0.172 0.000 1.046 154 V CA -1.446 60.711 62.300 -0.238 0.000 0.945 154 V CB 0.937 32.527 31.823 -0.390 0.000 0.992 154 V HN 0.147 nan 8.190 nan 0.000 0.471 155 P HA -0.075 nan 4.420 nan 0.000 0.216 155 P C 0.398 177.663 177.300 -0.058 0.000 1.153 155 P CA 0.622 63.678 63.100 -0.074 0.000 0.844 155 P CB 0.092 31.762 31.700 -0.050 0.000 0.787 156 K N 0.735 121.101 120.400 -0.057 0.000 2.436 156 K HA 0.032 4.352 4.320 0.000 0.000 0.275 156 K C 0.287 176.873 176.600 -0.024 0.000 0.999 156 K CA 0.455 56.727 56.287 -0.026 0.000 0.980 156 K CB 0.663 33.164 32.500 0.002 0.000 0.919 156 K HN 0.019 nan 8.250 nan 0.000 0.484 157 K N 1.570 121.976 120.400 0.010 0.000 2.399 157 K HA 0.006 4.326 4.320 0.000 0.000 0.196 157 K C 0.139 176.782 176.600 0.072 0.000 1.117 157 K CA -0.096 56.214 56.287 0.038 0.000 0.965 157 K CB 0.401 32.916 32.500 0.025 0.000 0.983 157 K HN 0.564 nan 8.250 nan 0.000 0.531 158 K N 3.616 124.049 120.400 0.055 0.000 2.361 158 K HA 0.061 4.381 4.320 0.000 0.000 0.283 158 K C -2.581 174.083 176.600 0.106 0.000 1.078 158 K CA -1.431 54.894 56.287 0.064 0.000 1.041 158 K CB 0.228 32.755 32.500 0.045 0.000 0.932 158 K HN -0.225 nan 8.250 nan 0.000 0.462 159 P HA -0.065 nan 4.420 nan 0.000 0.267 159 P C -1.194 176.214 177.300 0.180 0.000 1.201 159 P CA 0.187 63.410 63.100 0.205 0.000 0.775 159 P CB 0.461 32.280 31.700 0.198 0.000 0.854 160 D N 1.605 122.134 120.400 0.214 0.000 2.443 160 D HA 0.168 4.808 4.640 0.000 0.000 0.221 160 D C -0.364 176.028 176.300 0.153 0.000 1.097 160 D CA -0.135 53.960 54.000 0.158 0.000 0.865 160 D CB 0.635 41.518 40.800 0.138 0.000 1.034 160 D HN -0.028 nan 8.370 nan 0.000 0.511 161 V N 4.493 124.496 119.914 0.149 0.000 2.488 161 V HA 0.358 4.478 4.120 0.000 0.000 0.277 161 V C 0.598 176.769 176.094 0.127 0.000 1.046 161 V CA -0.121 62.276 62.300 0.162 0.000 0.986 161 V CB 0.688 32.607 31.823 0.161 0.000 0.989 161 V HN 0.462 nan 8.190 nan 0.000 0.475 162 M N 3.054 122.730 119.600 0.128 0.000 2.421 162 M HA 0.623 5.103 4.480 0.000 0.000 0.287 162 M C -0.994 175.395 176.300 0.149 0.000 1.183 162 M CA -0.640 54.740 55.300 0.135 0.000 0.916 162 M CB 2.068 34.746 32.600 0.129 0.000 1.701 162 M HN 0.639 nan 8.290 nan 0.000 0.470 163 E N 1.678 121.985 120.200 0.177 0.000 2.313 163 E HA 0.533 4.883 4.350 0.000 0.000 0.276 163 E C -1.165 175.561 176.600 0.210 0.000 1.031 163 E CA 0.027 56.522 56.400 0.158 0.000 0.857 163 E CB 1.133 30.942 29.700 0.182 0.000 1.040 163 E HN 0.756 nan 8.360 nan 0.000 0.408 164 T N 4.422 118.986 114.554 0.016 0.000 2.879 164 T HA 0.256 4.606 4.350 0.000 0.000 0.290 164 T C -0.404 173.934 174.700 -0.603 0.000 0.993 164 T CA -0.678 61.284 62.100 -0.231 0.000 0.975 164 T CB 1.205 70.050 68.868 -0.037 0.000 0.981 164 T HN 0.475 nan 8.240 nan 0.000 0.439 165 R N 2.205 121.883 120.500 -1.371 0.000 2.590 165 R HA 0.428 4.768 4.340 0.000 0.000 0.274 165 R C -0.885 175.036 176.300 -0.632 0.000 1.061 165 R CA -0.173 55.301 56.100 -1.043 0.000 1.081 165 R CB 0.322 29.699 30.300 -1.538 0.000 0.984 165 R HN 0.402 nan 8.270 nan 0.000 0.448 166 V N 4.015 123.698 119.914 -0.384 0.000 2.347 166 V HA 0.530 4.650 4.120 0.000 0.000 0.280 166 V C 0.558 176.541 176.094 -0.185 0.000 1.021 166 V CA -0.306 61.848 62.300 -0.243 0.000 0.847 166 V CB 1.336 33.048 31.823 -0.186 0.000 0.990 166 V HN 0.974 nan 8.190 nan 0.000 0.444 167 G N 2.138 110.852 108.800 -0.143 0.000 2.569 167 G HA2 0.869 4.829 3.960 0.000 0.000 0.300 167 G HA3 0.869 4.829 3.960 0.000 0.000 0.300 167 G C -0.099 174.763 174.900 -0.063 0.000 1.269 167 G CA -0.002 45.039 45.100 -0.098 0.000 0.959 167 G HN 1.153 nan 8.290 nan 0.000 0.478 168 G N -0.844 107.924 108.800 -0.054 0.000 2.601 168 G HA2 0.553 4.513 3.960 0.000 0.000 0.080 168 G HA3 0.553 4.513 3.960 0.000 0.000 0.080 168 G C 0.652 175.523 174.900 -0.049 0.000 1.046 168 G CA 0.660 45.728 45.100 -0.053 0.000 1.143 168 G HN 1.358 nan 8.290 nan 0.000 0.507 169 G N 0.372 109.140 108.800 -0.052 0.000 2.913 169 G HA2 0.440 4.400 3.960 0.000 0.000 0.145 169 G HA3 0.440 4.400 3.960 0.000 0.000 0.145 169 G C 1.052 175.934 174.900 -0.029 0.000 1.801 169 G CA 1.527 46.602 45.100 -0.041 0.000 1.033 169 G HN 1.811 nan 8.290 nan 0.000 0.495 170 S N -0.535 115.154 115.700 -0.018 0.000 2.617 170 S HA 0.248 4.718 4.470 0.000 0.000 0.269 170 S C 1.592 176.181 174.600 -0.019 0.000 1.292 170 S CA 0.016 58.213 58.200 -0.004 0.000 1.010 170 S CB 1.572 64.786 63.200 0.023 0.000 0.944 170 S HN 1.121 nan 8.310 nan 0.000 0.536 171 V N 0.062 119.949 119.914 -0.045 0.000 2.469 171 V HA -0.141 3.979 4.120 0.000 0.000 0.251 171 V C 2.181 178.210 176.094 -0.109 0.000 1.064 171 V CA 2.019 64.233 62.300 -0.142 0.000 1.066 171 V CB -1.915 29.715 31.823 -0.321 0.000 0.667 171 V HN 0.828 nan 8.190 nan 0.000 0.461 172 S N 0.591 116.324 115.700 0.055 0.000 2.355 172 S HA -0.179 4.291 4.470 0.000 0.000 0.222 172 S C 1.784 176.422 174.600 0.063 0.000 1.031 172 S CA 1.664 59.956 58.200 0.154 0.000 0.993 172 S CB -0.533 62.792 63.200 0.208 0.000 0.859 172 S HN 0.666 nan 8.310 nan 0.000 0.453 173 D N 1.348 121.769 120.400 0.036 0.000 2.144 173 D HA -0.094 4.546 4.640 0.000 0.000 0.200 173 D C 2.162 178.477 176.300 0.025 0.000 0.978 173 D CA 0.914 54.924 54.000 0.017 0.000 0.833 173 D CB -0.215 40.581 40.800 -0.007 0.000 0.961 173 D HN 0.546 nan 8.370 nan 0.000 0.470 174 R N 0.624 121.132 120.500 0.013 0.000 2.193 174 R HA 0.092 4.432 4.340 0.000 0.000 0.213 174 R C 2.359 178.671 176.300 0.019 0.000 1.055 174 R CA 0.320 56.444 56.100 0.040 0.000 0.995 174 R CB -0.640 29.662 30.300 0.003 0.000 0.893 174 R HN 0.147 nan 8.270 nan 0.000 0.459 175 L N 1.188 122.406 121.223 -0.008 0.000 2.046 175 L HA -0.160 4.180 4.340 0.000 0.000 0.208 175 L C 1.398 178.266 176.870 -0.004 0.000 1.077 175 L CA 1.752 56.580 54.840 -0.020 0.000 0.747 175 L CB -0.289 41.766 42.059 -0.007 0.000 0.896 175 L HN 0.298 nan 8.230 nan 0.000 0.432 176 D N -1.345 119.069 120.400 0.024 0.000 2.117 176 D HA -0.241 4.399 4.640 0.000 0.000 0.198 176 D C 1.905 178.232 176.300 0.045 0.000 0.982 176 D CA 1.299 55.316 54.000 0.029 0.000 0.828 176 D CB -0.123 40.699 40.800 0.036 0.000 0.967 176 D HN 0.453 nan 8.370 nan 0.000 0.464 177 H N 1.295 120.335 119.070 -0.050 0.000 2.387 177 H HA -0.027 4.529 4.556 0.000 0.000 0.299 177 H C 1.832 177.113 175.328 -0.079 0.000 1.090 177 H CA 1.885 57.896 56.048 -0.063 0.000 1.332 177 H CB -0.222 29.497 29.762 -0.071 0.000 1.386 177 H HN 0.057 nan 8.280 nan 0.000 0.516 178 A N 0.615 123.335 122.820 -0.167 0.000 1.858 178 A HA -0.091 4.229 4.320 0.000 0.000 0.216 178 A C 2.675 180.144 177.584 -0.191 0.000 1.190 178 A CA 1.519 53.412 52.037 -0.240 0.000 0.617 178 A CB -1.015 17.891 19.000 -0.157 0.000 0.827 178 A HN 0.454 nan 8.150 nan 0.000 0.443 179 L N -0.402 120.756 121.223 -0.109 0.000 2.079 179 L HA -0.232 4.108 4.340 0.000 0.000 0.210 179 L C 2.164 178.988 176.870 -0.077 0.000 1.081 179 L CA 1.510 56.303 54.840 -0.078 0.000 0.752 179 L CB -0.721 41.317 42.059 -0.036 0.000 0.896 179 L HN 0.340 nan 8.230 nan 0.000 0.433 180 D N 0.249 120.606 120.400 -0.073 0.000 2.097 180 D HA -0.170 4.470 4.640 0.000 0.000 0.195 180 D C 2.264 178.512 176.300 -0.086 0.000 0.989 180 D CA 1.300 55.268 54.000 -0.054 0.000 0.827 180 D CB -0.162 40.633 40.800 -0.010 0.000 0.966 180 D HN 0.295 nan 8.370 nan 0.000 0.456 181 I N 0.556 121.028 120.570 -0.162 0.000 2.118 181 I HA -0.273 3.897 4.170 0.000 0.000 0.241 181 I C 2.471 178.511 176.117 -0.128 0.000 1.070 181 I CA 0.857 62.050 61.300 -0.177 0.000 1.327 181 I CB -0.473 37.341 38.000 -0.309 0.000 1.034 181 I HN -0.087 nan 8.210 nan 0.000 0.405 182 V N 0.669 120.498 119.914 -0.141 0.000 2.261 182 V HA -0.244 3.876 4.120 0.000 0.000 0.246 182 V C 2.486 178.537 176.094 -0.072 0.000 1.047 182 V CA 1.802 64.034 62.300 -0.113 0.000 1.015 182 V CB -0.772 30.973 31.823 -0.129 0.000 0.642 182 V HN 0.406 nan 8.190 nan 0.000 0.446 183 E N 0.370 120.536 120.200 -0.056 0.000 2.233 183 E HA -0.220 4.130 4.350 0.000 0.000 0.199 183 E C 1.718 178.300 176.600 -0.030 0.000 1.004 183 E CA 1.482 57.863 56.400 -0.032 0.000 0.819 183 E CB -0.400 29.287 29.700 -0.022 0.000 0.738 183 E HN 0.693 nan 8.360 nan 0.000 0.478 184 D N -0.665 119.714 120.400 -0.034 0.000 2.083 184 D HA -0.042 4.598 4.640 0.000 0.000 0.225 184 D C 1.634 177.919 176.300 -0.026 0.000 0.974 184 D CA 1.712 55.699 54.000 -0.023 0.000 0.906 184 D CB -0.237 40.552 40.800 -0.017 0.000 1.028 184 D HN 0.356 nan 8.370 nan 0.000 0.446 185 G N -2.510 106.276 108.800 -0.022 0.000 3.934 185 G HA2 0.352 4.312 3.960 0.000 0.000 0.212 185 G HA3 0.352 4.312 3.960 0.000 0.000 0.212 185 G C 0.979 175.877 174.900 -0.003 0.000 1.126 185 G CA 0.665 45.754 45.100 -0.019 0.000 0.877 185 G HN 0.577 nan 8.290 nan 0.000 0.556 186 G N 0.378 109.173 108.800 -0.009 0.000 2.184 186 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 186 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 186 G C 0.227 175.202 174.900 0.126 0.000 0.975 186 G CA 0.736 45.840 45.100 0.007 0.000 0.642 186 G HN 0.800 nan 8.290 nan 0.000 0.536 187 E N 1.657 121.918 120.200 0.102 0.000 2.376 187 E HA 0.411 4.761 4.350 0.000 0.000 0.266 187 E C 0.606 177.340 176.600 0.224 0.000 1.009 187 E CA -0.181 56.297 56.400 0.131 0.000 0.902 187 E CB 0.210 29.939 29.700 0.050 0.000 0.972 187 E HN 0.674 nan 8.360 nan 0.000 0.439 188 H N 0.981 120.079 119.070 0.046 0.000 2.990 188 H HA 0.766 5.322 4.556 0.000 0.000 0.336 188 H C -1.661 173.750 175.328 0.138 0.000 1.306 188 H CA -0.923 55.165 56.048 0.067 0.000 1.118 188 H CB 0.903 30.709 29.762 0.073 0.000 1.856 188 H HN 0.471 nan 8.280 nan 0.000 0.538 189 A N 0.889 123.686 122.820 -0.038 0.000 2.530 189 A HA 0.459 4.779 4.320 0.000 0.000 0.288 189 A C 1.044 178.145 177.584 -0.805 0.000 1.172 189 A CA -0.445 51.390 52.037 -0.337 0.000 0.733 189 A CB 1.700 20.590 19.000 -0.183 0.000 1.320 189 A HN 0.812 nan 8.150 nan 0.000 0.419 190 M N 0.610 119.513 119.600 -1.162 0.000 2.267 190 M HA -0.168 4.312 4.480 0.000 0.000 0.263 190 M C 1.204 177.279 176.300 -0.375 0.000 1.063 190 M CA 1.908 56.660 55.300 -0.912 0.000 1.090 190 M CB -0.311 31.907 32.600 -0.636 0.000 1.392 190 M HN 0.786 nan 8.290 nan 0.000 0.422 191 N N 0.896 119.419 118.700 -0.295 0.000 2.069 191 N HA -0.172 4.568 4.740 0.000 0.000 0.191 191 N C 1.078 176.500 175.510 -0.147 0.000 1.031 191 N CA 2.020 54.964 53.050 -0.175 0.000 0.852 191 N CB -0.704 37.698 38.487 -0.142 0.000 1.018 191 N HN 0.499 nan 8.380 nan 0.000 0.423 192 D N 0.180 120.490 120.400 -0.151 0.000 2.221 192 D HA -0.050 4.590 4.640 0.000 0.000 0.204 192 D C 1.802 178.020 176.300 -0.136 0.000 0.982 192 D CA 0.764 54.704 54.000 -0.100 0.000 0.857 192 D CB 0.043 40.822 40.800 -0.036 0.000 0.934 192 D HN 0.395 nan 8.370 nan 0.000 0.475 193 I N -1.723 118.720 120.570 -0.211 0.000 2.947 193 I HA 0.080 4.250 4.170 0.000 0.000 0.263 193 I C 0.173 175.953 176.117 -0.562 0.000 1.130 193 I CA 0.161 61.233 61.300 -0.380 0.000 1.448 193 I CB 0.228 37.973 38.000 -0.424 0.000 1.222 193 I HN -0.178 nan 8.210 nan 0.000 0.453 194 F N 0.566 120.427 119.950 -0.148 0.000 2.523 194 F HA 0.604 5.131 4.527 0.000 0.000 0.329 194 F C 0.224 175.942 175.800 -0.137 0.000 1.061 194 F CA -0.810 57.112 58.000 -0.130 0.000 0.967 194 F CB 1.240 40.143 39.000 -0.161 0.000 1.218 194 F HN -0.204 nan 8.300 nan 0.000 0.480 195 R N 1.221 121.779 120.500 0.096 0.000 2.621 195 R HA 0.769 5.109 4.340 0.000 0.000 0.292 195 R C -1.168 175.129 176.300 -0.005 0.000 0.969 195 R CA -0.662 55.441 56.100 0.006 0.000 0.887 195 R CB 1.513 31.800 30.300 -0.022 0.000 1.180 195 R HN 0.804 nan 8.270 nan 0.000 0.450 196 A N 2.344 125.141 122.820 -0.037 0.000 2.567 196 A HA 0.401 4.721 4.320 0.000 0.000 0.240 196 A C 1.244 178.792 177.584 -0.061 0.000 1.053 196 A CA 1.081 53.088 52.037 -0.050 0.000 0.755 196 A CB -0.608 18.364 19.000 -0.048 0.000 0.978 196 A HN 1.459 nan 8.150 nan 0.000 0.507 197 G N 1.755 110.504 108.800 -0.086 0.000 2.195 197 G HA2 -0.171 3.789 3.960 0.000 0.000 0.224 197 G HA3 -0.171 3.789 3.960 0.000 0.000 0.224 197 G C 0.036 174.780 174.900 -0.259 0.000 0.990 197 G CA 0.321 45.334 45.100 -0.144 0.000 0.639 197 G HN 0.848 nan 8.290 nan 0.000 0.514 198 E N -0.540 119.556 120.200 -0.173 0.000 2.314 198 E HA 0.542 4.892 4.350 0.000 0.000 0.262 198 E C -0.638 175.842 176.600 -0.201 0.000 1.093 198 E CA -0.709 55.584 56.400 -0.178 0.000 0.908 198 E CB 0.796 30.516 29.700 0.033 0.000 1.091 198 E HN 0.367 nan 8.360 nan 0.000 0.425 199 Y N 0.270 120.630 120.300 0.101 0.000 2.327 199 Y HA 0.447 4.997 4.550 0.000 0.000 0.336 199 Y C 0.253 176.237 175.900 0.139 0.000 1.035 199 Y CA -0.852 57.304 58.100 0.094 0.000 1.165 199 Y CB 1.388 39.892 38.460 0.073 0.000 1.181 199 Y HN 0.446 nan 8.280 nan 0.000 0.494 200 A N 2.551 125.545 122.820 0.289 0.000 2.354 200 A HA 0.601 4.921 4.320 0.000 0.000 0.321 200 A C -1.316 176.391 177.584 0.206 0.000 1.125 200 A CA -0.915 51.272 52.037 0.249 0.000 0.799 200 A CB 0.975 20.039 19.000 0.107 0.000 1.293 200 A HN 0.636 nan 8.150 nan 0.000 0.452 201 D N 1.148 121.668 120.400 0.199 0.000 2.349 201 D HA 0.455 5.095 4.640 0.000 0.000 0.232 201 D C -0.709 175.704 176.300 0.189 0.000 1.071 201 D CA 0.095 54.195 54.000 0.166 0.000 0.832 201 D CB 1.623 42.517 40.800 0.157 0.000 1.086 201 D HN 0.149 nan 8.370 nan 0.000 0.504 202 V N 1.814 121.764 119.914 0.060 0.000 2.370 202 V HA 0.661 4.781 4.120 0.000 0.000 0.279 202 V C 0.444 176.467 176.094 -0.118 0.000 1.029 202 V CA -0.800 61.435 62.300 -0.108 0.000 0.870 202 V CB 1.115 32.798 31.823 -0.232 0.000 0.984 202 V HN 0.626 nan 8.190 nan 0.000 0.451 203 A N 3.781 126.466 122.820 -0.225 0.000 2.325 203 A HA 1.018 5.338 4.320 0.000 0.000 0.333 203 A C 0.270 177.638 177.584 -0.360 0.000 1.155 203 A CA 0.011 51.822 52.037 -0.378 0.000 0.814 203 A CB 1.641 20.125 19.000 -0.860 0.000 1.206 203 A HN 1.300 nan 8.150 nan 0.000 0.482 204 G N -0.915 107.710 108.800 -0.292 0.000 2.547 204 G HA2 0.512 4.472 3.960 0.000 0.000 0.291 204 G HA3 0.512 4.472 3.960 0.000 0.000 0.291 204 G C -1.759 173.006 174.900 -0.224 0.000 1.471 204 G CA -0.435 44.512 45.100 -0.255 0.000 0.798 204 G HN 0.946 nan 8.290 nan 0.000 0.504 205 V N 2.202 121.976 119.914 -0.234 0.000 2.348 205 V HA 0.419 4.539 4.120 0.000 0.000 0.270 205 V C 1.230 177.190 176.094 -0.223 0.000 1.037 205 V CA -0.029 62.099 62.300 -0.287 0.000 0.872 205 V CB 0.614 32.165 31.823 -0.454 0.000 1.002 205 V HN 1.128 nan 8.190 nan 0.000 0.464 206 T N 3.455 117.905 114.554 -0.175 0.000 2.788 206 T HA 0.066 4.416 4.350 0.000 0.000 0.333 206 T C 0.194 174.853 174.700 -0.069 0.000 1.090 206 T CA -0.367 61.664 62.100 -0.115 0.000 1.094 206 T CB 0.183 68.993 68.868 -0.097 0.000 0.999 206 T HN 0.597 nan 8.240 nan 0.000 0.549 207 K N 0.969 121.343 120.400 -0.043 0.000 2.448 207 K HA 0.365 4.685 4.320 0.000 0.000 0.278 207 K C 0.860 177.457 176.600 -0.005 0.000 1.009 207 K CA -0.127 56.157 56.287 -0.005 0.000 0.995 207 K CB 0.301 32.789 32.500 -0.020 0.000 0.917 207 K HN 0.803 nan 8.250 nan 0.000 0.481 208 G N 1.971 110.794 108.800 0.037 0.000 2.370 208 G HA2 0.117 4.077 3.960 0.000 0.000 0.272 208 G HA3 0.117 4.077 3.960 0.000 0.000 0.272 208 G C -0.059 174.809 174.900 -0.052 0.000 1.208 208 G CA -0.529 44.564 45.100 -0.011 0.000 0.856 208 G HN 0.597 nan 8.290 nan 0.000 0.500 209 K N 2.010 122.367 120.400 -0.072 0.000 2.506 209 K HA 0.308 4.628 4.320 0.000 0.000 0.204 209 K C 1.367 177.934 176.600 -0.054 0.000 1.045 209 K CA 0.074 56.326 56.287 -0.058 0.000 1.074 209 K CB 0.970 33.437 32.500 -0.055 0.000 0.842 209 K HN 0.908 nan 8.250 nan 0.000 0.514 210 G N 2.094 110.854 108.800 -0.066 0.000 2.574 210 G HA2 -0.360 3.600 3.960 0.000 0.000 0.282 210 G HA3 -0.360 3.600 3.960 0.000 0.000 0.282 210 G C 0.054 174.936 174.900 -0.030 0.000 1.257 210 G CA 0.212 45.280 45.100 -0.053 0.000 0.956 210 G HN 0.305 nan 8.290 nan 0.000 0.560 211 T N -0.782 113.763 114.554 -0.015 0.000 2.897 211 T HA 0.676 5.026 4.350 0.000 0.000 0.294 211 T C -0.230 174.473 174.700 0.004 0.000 1.004 211 T CA -0.109 61.994 62.100 0.005 0.000 1.106 211 T CB 1.942 70.817 68.868 0.011 0.000 0.949 211 T HN 0.775 nan 8.240 nan 0.000 0.520 212 Q N 0.572 120.381 119.800 0.016 0.000 2.462 212 Q HA 0.552 4.892 4.340 0.000 0.000 0.285 212 Q C 0.138 176.164 176.000 0.044 0.000 1.035 212 Q CA -0.788 55.024 55.803 0.016 0.000 0.799 212 Q CB 2.259 30.992 28.738 -0.008 0.000 1.452 212 Q HN 0.984 nan 8.270 nan 0.000 0.404 213 G N 0.652 109.481 108.800 0.049 0.000 2.616 213 G HA2 0.337 4.297 3.960 0.000 0.000 0.268 213 G HA3 0.337 4.297 3.960 0.000 0.000 0.268 213 G C -1.845 173.128 174.900 0.122 0.000 1.213 213 G CA -0.953 44.195 45.100 0.081 0.000 0.926 213 G HN 0.312 nan 8.290 nan 0.000 0.523 214 P HA -0.078 nan 4.420 nan 0.000 0.218 214 P C 2.047 179.475 177.300 0.212 0.000 1.149 214 P CA 0.419 63.685 63.100 0.278 0.000 0.817 214 P CB 0.131 31.952 31.700 0.201 0.000 0.785 215 V N 0.543 120.534 119.914 0.129 0.000 2.261 215 V HA -0.264 3.856 4.120 0.000 0.000 0.246 215 V C 2.503 178.637 176.094 0.067 0.000 1.047 215 V CA 2.066 64.423 62.300 0.094 0.000 1.015 215 V CB -0.999 30.866 31.823 0.069 0.000 0.642 215 V HN 0.147 nan 8.190 nan 0.000 0.446 216 K N -0.099 120.326 120.400 0.041 0.000 2.076 216 K HA -0.140 4.181 4.320 0.000 0.000 0.204 216 K C 2.418 178.991 176.600 -0.046 0.000 1.051 216 K CA 1.215 57.502 56.287 -0.000 0.000 0.949 216 K CB -0.087 32.409 32.500 -0.007 0.000 0.726 216 K HN 0.255 nan 8.250 nan 0.000 0.443 217 R N -0.932 119.531 120.500 -0.061 0.000 2.073 217 R HA -0.098 4.242 4.340 0.000 0.000 0.229 217 R C 0.930 176.952 176.300 -0.464 0.000 1.120 217 R CA 1.765 57.712 56.100 -0.255 0.000 0.967 217 R CB -0.031 30.131 30.300 -0.229 0.000 0.862 217 R HN 0.300 nan 8.270 nan 0.000 0.436 218 W N -1.106 120.203 121.300 0.014 0.000 3.008 218 W HA 0.365 5.025 4.660 0.000 0.000 0.355 218 W C 0.653 177.177 176.519 0.008 0.000 1.095 218 W CA 0.221 57.573 57.345 0.011 0.000 1.738 218 W CB 0.929 30.398 29.460 0.015 0.000 1.091 218 W HN 0.291 nan 8.180 nan 0.000 0.574 219 G N 1.868 110.761 108.800 0.155 0.000 2.246 219 G HA2 -0.217 3.743 3.960 0.000 0.000 0.273 219 G HA3 -0.217 3.743 3.960 0.000 0.000 0.273 219 G C 0.053 175.023 174.900 0.117 0.000 1.055 219 G CA 0.149 45.312 45.100 0.105 0.000 0.851 219 G HN 0.397 nan 8.290 nan 0.000 0.500 220 V N -3.211 116.784 119.914 0.136 0.000 3.083 220 V HA 0.694 4.814 4.120 0.000 0.000 0.306 220 V C 0.841 176.979 176.094 0.073 0.000 1.077 220 V CA -0.834 61.526 62.300 0.100 0.000 1.073 220 V CB 1.179 33.062 31.823 0.100 0.000 1.081 220 V HN 0.452 nan 8.190 nan 0.000 0.474 221 Q N 0.933 120.767 119.800 0.056 0.000 2.584 221 Q HA 0.322 4.662 4.340 0.000 0.000 0.218 221 Q C -0.350 175.683 176.000 0.056 0.000 1.079 221 Q CA -0.193 55.640 55.803 0.050 0.000 1.008 221 Q CB 0.606 29.368 28.738 0.040 0.000 1.267 221 Q HN 0.704 nan 8.270 nan 0.000 0.586 222 K N 0.982 121.416 120.400 0.056 0.000 2.139 222 K HA 0.353 4.673 4.320 0.000 0.000 0.243 222 K C -0.346 176.298 176.600 0.074 0.000 0.983 222 K CA -0.913 55.413 56.287 0.065 0.000 0.890 222 K CB 0.941 33.476 32.500 0.059 0.000 1.090 222 K HN 0.336 nan 8.250 nan 0.000 0.445 223 R N 1.915 122.472 120.500 0.095 0.000 2.570 223 R HA 0.077 4.417 4.340 0.000 0.000 0.277 223 R C 0.074 176.446 176.300 0.121 0.000 1.039 223 R CA 0.221 56.392 56.100 0.119 0.000 1.065 223 R CB 0.212 30.613 30.300 0.168 0.000 0.964 223 R HN 0.357 nan 8.270 nan 0.000 0.428 224 K N 0.909 121.397 120.400 0.147 0.000 2.156 224 K HA 0.391 4.711 4.320 0.000 0.000 0.250 224 K C 0.942 177.600 176.600 0.096 0.000 0.955 224 K CA -0.054 56.302 56.287 0.115 0.000 0.855 224 K CB 1.600 34.160 32.500 0.101 0.000 1.101 224 K HN 0.728 nan 8.250 nan 0.000 0.434 225 G N 2.243 111.062 108.800 0.032 0.000 2.660 225 G HA2 -0.438 3.522 3.960 0.000 0.000 0.321 225 G HA3 -0.438 3.522 3.960 0.000 0.000 0.321 225 G C 1.082 175.936 174.900 -0.076 0.000 1.246 225 G CA 1.075 46.157 45.100 -0.030 0.000 1.000 225 G HN 0.650 nan 8.290 nan 0.000 0.550 226 K N -0.282 119.992 120.400 -0.210 0.000 2.147 226 K HA -0.096 4.224 4.320 0.000 0.000 0.205 226 K C 2.364 178.864 176.600 -0.167 0.000 1.049 226 K CA 1.654 57.811 56.287 -0.217 0.000 0.936 226 K CB -0.228 32.095 32.500 -0.295 0.000 0.722 226 K HN 0.653 nan 8.250 nan 0.000 0.446 227 H N -0.460 118.632 119.070 0.037 0.000 2.421 227 H HA -0.058 4.498 4.556 0.000 0.000 0.298 227 H C 1.871 177.257 175.328 0.096 0.000 1.087 227 H CA 1.279 57.357 56.048 0.050 0.000 1.330 227 H CB -0.233 29.541 29.762 0.020 0.000 1.388 227 H HN 0.296 nan 8.280 nan 0.000 0.526 228 A N 1.120 124.037 122.820 0.161 0.000 2.121 228 A HA -0.121 4.199 4.320 0.000 0.000 0.218 228 A C 2.337 179.988 177.584 0.112 0.000 1.154 228 A CA 0.993 53.109 52.037 0.132 0.000 0.679 228 A CB -0.237 18.815 19.000 0.086 0.000 0.795 228 A HN 0.301 nan 8.150 nan 0.000 0.458 229 R N -1.254 119.304 120.500 0.097 0.000 2.282 229 R HA 0.052 4.392 4.340 0.000 0.000 0.195 229 R C 1.374 177.741 176.300 0.111 0.000 0.909 229 R CA 0.172 56.319 56.100 0.078 0.000 1.039 229 R CB 0.069 30.394 30.300 0.042 0.000 1.015 229 R HN 0.398 nan 8.270 nan 0.000 0.513 230 Q N -0.247 119.667 119.800 0.189 0.000 2.437 230 Q HA 0.012 4.352 4.340 0.000 0.000 0.210 230 Q C 1.159 177.350 176.000 0.318 0.000 0.972 230 Q CA 1.372 57.340 55.803 0.276 0.000 0.903 230 Q CB 0.433 29.377 28.738 0.344 0.000 0.967 230 Q HN 0.565 nan 8.270 nan 0.000 0.486 231 G N -2.002 106.915 108.800 0.194 0.000 2.273 231 G HA2 -0.113 3.847 3.960 0.000 0.000 0.162 231 G HA3 -0.113 3.847 3.960 0.000 0.000 0.162 231 G C -0.645 174.027 174.900 -0.381 0.000 1.006 231 G CA -0.671 44.313 45.100 -0.193 0.000 0.704 231 G HN 0.130 nan 8.290 nan 0.000 0.487 232 W N 0.455 121.771 121.300 0.027 0.000 2.619 232 W HA 0.620 5.280 4.660 0.000 0.000 0.327 232 W C 0.517 177.056 176.519 0.033 0.000 1.027 232 W CA -0.738 56.623 57.345 0.026 0.000 1.233 232 W CB 1.280 30.755 29.460 0.024 0.000 1.370 232 W HN 0.050 nan 8.180 nan 0.000 0.453 233 R N 0.884 121.491 120.500 0.178 0.000 2.215 233 R HA 0.149 4.489 4.340 0.000 0.000 0.190 233 R C 0.901 177.270 176.300 0.114 0.000 0.968 233 R CA 0.327 56.503 56.100 0.127 0.000 1.122 233 R CB 0.618 30.959 30.300 0.069 0.000 1.151 233 R HN 0.251 nan 8.270 nan 0.000 0.582 234 R N 1.310 121.871 120.500 0.103 0.000 2.776 234 R HA 0.346 4.686 4.340 0.000 0.000 0.391 234 R C -0.621 175.743 176.300 0.106 0.000 1.116 234 R CA -0.197 55.957 56.100 0.091 0.000 1.056 234 R CB 0.932 31.271 30.300 0.065 0.000 1.369 234 R HN -0.135 nan 8.270 nan 0.000 0.590 235 R N 1.383 121.969 120.500 0.143 0.000 2.599 235 R HA 0.417 4.757 4.340 0.000 0.000 0.295 235 R C 0.407 176.773 176.300 0.110 0.000 0.963 235 R CA -0.866 55.325 56.100 0.151 0.000 0.883 235 R CB 2.100 32.551 30.300 0.251 0.000 1.171 235 R HN 0.186 nan 8.270 nan 0.000 0.450 236 I N -0.760 119.851 120.570 0.070 0.000 3.060 236 I HA 0.165 4.335 4.170 0.000 0.000 0.285 236 I C 1.322 177.430 176.117 -0.015 0.000 1.190 236 I CA 0.070 61.384 61.300 0.023 0.000 1.363 236 I CB 0.614 38.617 38.000 0.005 0.000 1.396 236 I HN 0.700 nan 8.210 nan 0.000 0.607 237 G N 3.780 112.549 108.800 -0.052 0.000 2.545 237 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 237 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 237 G C 0.480 175.321 174.900 -0.099 0.000 1.218 237 G CA 1.139 46.178 45.100 -0.101 0.000 0.787 237 G HN 1.007 nan 8.290 nan 0.000 0.571 238 N N -1.512 117.146 118.700 -0.071 0.000 2.610 238 N HA 0.267 5.007 4.740 0.000 0.000 0.264 238 N C -0.142 175.339 175.510 -0.049 0.000 1.348 238 N CA -0.753 52.259 53.050 -0.063 0.000 0.819 238 N CB 1.272 39.718 38.487 -0.067 0.000 1.521 238 N HN 0.011 nan 8.380 nan 0.000 0.497 239 L N -0.005 121.192 121.223 -0.044 0.000 2.612 239 L HA 0.358 4.698 4.340 0.000 0.000 0.230 239 L C 0.991 177.837 176.870 -0.041 0.000 1.140 239 L CA 0.404 55.219 54.840 -0.042 0.000 0.896 239 L CB -0.727 41.312 42.059 -0.033 0.000 1.065 239 L HN 0.946 nan 8.230 nan 0.000 0.447 240 G N -0.333 108.445 108.800 -0.036 0.000 2.351 240 G HA2 0.034 3.994 3.960 0.000 0.000 0.353 240 G HA3 0.034 3.994 3.960 0.000 0.000 0.353 240 G C -3.020 171.879 174.900 -0.001 0.000 1.358 240 G CA -1.014 44.073 45.100 -0.022 0.000 0.995 240 G HN -0.154 nan 8.290 nan 0.000 0.611 241 P HA 0.134 nan 4.420 nan 0.000 0.275 241 P C 0.529 177.912 177.300 0.138 0.000 1.266 241 P CA -0.428 62.716 63.100 0.074 0.000 0.793 241 P CB 0.780 32.520 31.700 0.066 0.000 1.074 242 W N 0.902 122.186 121.300 -0.026 0.000 2.338 242 W HA -0.045 4.615 4.660 0.000 0.000 0.304 242 W C -0.135 176.372 176.519 -0.019 0.000 1.212 242 W CA 1.315 58.647 57.345 -0.021 0.000 1.264 242 W CB -0.441 29.007 29.460 -0.020 0.000 1.142 242 W HN 0.301 nan 8.180 nan 0.000 0.512 243 N N 0.729 119.592 118.700 0.272 0.000 2.295 243 N HA 0.185 4.925 4.740 0.000 0.000 0.293 243 N C -2.566 172.987 175.510 0.071 0.000 1.040 243 N CA -1.087 52.047 53.050 0.140 0.000 0.840 243 N CB 2.125 40.645 38.487 0.056 0.000 1.468 243 N HN -0.209 nan 8.380 nan 0.000 0.478 244 P HA 0.087 nan 4.420 nan 0.000 0.267 244 P C -0.295 177.046 177.300 0.068 0.000 1.205 244 P CA -0.084 63.047 63.100 0.051 0.000 0.765 244 P CB 0.528 32.243 31.700 0.025 0.000 0.828 245 S N 4.184 119.936 115.700 0.086 0.000 3.988 245 S HA 0.066 4.536 4.470 0.000 0.000 0.180 245 S C 0.712 175.334 174.600 0.036 0.000 1.242 245 S CA -0.255 57.994 58.200 0.081 0.000 0.947 245 S CB -1.014 62.248 63.200 0.104 0.000 1.519 245 S HN 0.546 nan 8.310 nan 0.000 0.439 246 R N -1.907 118.606 120.500 0.022 0.000 2.728 246 R HA 0.449 4.789 4.340 0.000 0.000 0.274 246 R C -2.046 174.252 176.300 -0.004 0.000 1.032 246 R CA -1.003 55.100 56.100 0.006 0.000 0.866 246 R CB 0.581 30.885 30.300 0.007 0.000 1.263 246 R HN -0.010 nan 8.270 nan 0.000 0.475 247 V N 2.471 122.378 119.914 -0.012 0.000 2.364 247 V HA 0.363 4.483 4.120 0.000 0.000 0.272 247 V C 0.468 176.547 176.094 -0.026 0.000 1.036 247 V CA -0.639 61.648 62.300 -0.022 0.000 0.880 247 V CB 1.066 32.874 31.823 -0.024 0.000 0.991 247 V HN 0.546 nan 8.190 nan 0.000 0.460 248 R N 2.755 123.234 120.500 -0.035 0.000 2.543 248 R HA 0.122 4.462 4.340 0.000 0.000 0.277 248 R C 1.486 177.749 176.300 -0.061 0.000 1.074 248 R CA 0.357 56.432 56.100 -0.042 0.000 1.076 248 R CB 0.631 30.903 30.300 -0.047 0.000 0.993 248 R HN 0.871 nan 8.270 nan 0.000 0.459 249 S N -0.039 115.629 115.700 -0.053 0.000 2.547 249 S HA -0.136 4.334 4.470 0.000 0.000 0.235 249 S C 1.655 176.183 174.600 -0.121 0.000 0.980 249 S CA 1.282 59.445 58.200 -0.061 0.000 0.941 249 S CB -0.337 62.847 63.200 -0.027 0.000 0.763 249 S HN 0.818 nan 8.310 nan 0.000 0.532 250 T N 0.012 114.486 114.554 -0.135 0.000 3.067 250 T HA 0.150 4.500 4.350 0.000 0.000 0.261 250 T C 0.745 175.267 174.700 -0.297 0.000 1.110 250 T CA 0.282 62.264 62.100 -0.196 0.000 1.113 250 T CB -0.897 67.895 68.868 -0.127 0.000 0.917 250 T HN 0.568 nan 8.240 nan 0.000 0.499 251 V N 1.319 121.085 119.914 -0.247 0.000 2.555 251 V HA 0.432 4.552 4.120 0.000 0.000 0.286 251 V C -2.463 173.378 176.094 -0.422 0.000 1.044 251 V CA -2.532 59.608 62.300 -0.266 0.000 1.026 251 V CB 0.381 32.112 31.823 -0.153 0.000 0.981 251 V HN 0.120 nan 8.190 nan 0.000 0.480 252 P HA 0.126 nan 4.420 nan 0.000 0.258 252 P C -0.524 176.607 177.300 -0.281 0.000 1.214 252 P CA 0.549 63.180 63.100 -0.782 0.000 0.872 252 P CB 0.242 31.713 31.700 -0.381 0.000 0.890 253 Q N 0.922 120.633 119.800 -0.149 0.000 2.445 253 Q HA 0.269 4.609 4.340 0.000 0.000 0.281 253 Q C 0.155 176.325 176.000 0.282 0.000 1.101 253 Q CA -0.990 54.867 55.803 0.091 0.000 0.833 253 Q CB 1.680 30.444 28.738 0.044 0.000 1.416 253 Q HN 0.444 nan 8.270 nan 0.000 0.451 254 Q N 0.226 120.138 119.800 0.186 0.000 2.492 254 Q HA 0.426 4.766 4.340 0.000 0.000 0.238 254 Q C -0.397 175.698 176.000 0.159 0.000 1.045 254 Q CA 0.807 56.709 55.803 0.164 0.000 0.934 254 Q CB 0.696 29.495 28.738 0.102 0.000 1.276 254 Q HN 0.795 nan 8.270 nan 0.000 0.521 255 G N 1.353 110.224 108.800 0.119 0.000 2.352 255 G HA2 -0.061 3.899 3.960 0.000 0.000 0.283 255 G HA3 -0.061 3.899 3.960 0.000 0.000 0.283 255 G C -1.516 173.429 174.900 0.077 0.000 1.308 255 G CA -0.823 44.339 45.100 0.103 0.000 0.892 255 G HN 0.531 nan 8.290 nan 0.000 0.504 256 Q N 1.215 121.068 119.800 0.087 0.000 2.244 256 Q HA 0.418 4.758 4.340 0.000 0.000 0.278 256 Q C 0.244 176.311 176.000 0.112 0.000 1.093 256 Q CA 0.830 56.681 55.803 0.080 0.000 0.916 256 Q CB 0.437 29.241 28.738 0.109 0.000 1.159 256 Q HN 0.927 nan 8.270 nan 0.000 0.384 257 T N 0.231 114.800 114.554 0.024 0.000 2.848 257 T HA 0.752 5.102 4.350 0.000 0.000 0.285 257 T C 0.103 174.716 174.700 -0.144 0.000 0.995 257 T CA 0.113 62.226 62.100 0.021 0.000 0.970 257 T CB 1.685 70.529 68.868 -0.039 0.000 0.976 257 T HN 0.790 nan 8.240 nan 0.000 0.441 258 G N 1.961 110.545 108.800 -0.361 0.000 2.661 258 G HA2 0.204 4.164 3.960 0.000 0.000 0.685 258 G HA3 0.204 4.164 3.960 0.000 0.000 0.685 258 G C -0.359 174.149 174.900 -0.653 0.000 1.298 258 G CA -0.080 44.768 45.100 -0.419 0.000 0.855 258 G HN 2.079 nan 8.290 nan 0.000 0.560 259 Y N -0.099 119.928 120.300 -0.456 0.000 3.234 259 Y HA -0.225 4.325 4.550 0.000 0.000 0.207 259 Y C 0.580 176.291 175.900 -0.315 0.000 1.316 259 Y CA 1.903 59.816 58.100 -0.311 0.000 1.309 259 Y CB -1.741 36.587 38.460 -0.220 0.000 1.408 259 Y HN 0.924 nan 8.280 nan 0.000 0.544 260 H N -0.599 118.399 119.070 -0.120 0.000 2.710 260 H HA 0.505 5.061 4.556 0.000 0.000 0.361 260 H C -0.261 174.958 175.328 -0.181 0.000 1.175 260 H CA -0.821 55.152 56.048 -0.125 0.000 1.206 260 H CB 1.148 30.867 29.762 -0.072 0.000 1.750 260 H HN 0.327 nan 8.280 nan 0.000 0.553 261 Q N 1.989 121.784 119.800 -0.007 0.000 2.278 261 Q HA 0.302 4.642 4.340 0.000 0.000 0.257 261 Q C -0.831 175.143 176.000 -0.043 0.000 0.928 261 Q CA -0.895 54.852 55.803 -0.093 0.000 0.932 261 Q CB 0.625 29.288 28.738 -0.125 0.000 1.221 261 Q HN 0.456 nan 8.270 nan 0.000 0.434 262 R N 2.069 122.520 120.500 -0.080 0.000 2.807 262 R HA 0.527 4.867 4.340 0.000 0.000 0.276 262 R C -1.137 175.112 176.300 -0.085 0.000 0.979 262 R CA -0.697 55.380 56.100 -0.038 0.000 0.928 262 R CB 2.299 32.565 30.300 -0.056 0.000 1.191 262 R HN 0.598 nan 8.270 nan 0.000 0.471 263 T N 1.705 116.240 114.554 -0.031 0.000 2.934 263 T HA 0.255 4.605 4.350 0.000 0.000 0.328 263 T C -0.499 174.207 174.700 0.010 0.000 1.068 263 T CA -0.601 61.475 62.100 -0.040 0.000 1.018 263 T CB 0.983 69.841 68.868 -0.017 0.000 1.009 263 T HN 0.267 nan 8.240 nan 0.000 0.471 264 E N 2.954 123.148 120.200 -0.009 0.000 2.152 264 E HA 0.260 4.610 4.350 0.000 0.000 0.285 264 E C -0.324 176.292 176.600 0.027 0.000 1.043 264 E CA -0.721 55.682 56.400 0.004 0.000 0.839 264 E CB 0.879 30.566 29.700 -0.021 0.000 1.069 264 E HN 0.273 nan 8.360 nan 0.000 0.399 265 L N 3.210 124.450 121.223 0.028 0.000 2.453 265 L HA 0.040 4.380 4.340 0.000 0.000 0.261 265 L C 0.545 177.420 176.870 0.008 0.000 1.179 265 L CA -0.022 54.834 54.840 0.028 0.000 0.813 265 L CB -0.001 42.066 42.059 0.013 0.000 1.110 265 L HN 0.492 nan 8.230 nan 0.000 0.466 266 N N 0.844 119.549 118.700 0.009 0.000 2.686 266 N HA -0.202 4.538 4.740 0.000 0.000 0.261 266 N C -0.750 174.771 175.510 0.017 0.000 1.001 266 N CA 0.690 53.708 53.050 -0.053 0.000 0.764 266 N CB -0.923 37.411 38.487 -0.253 0.000 0.898 266 N HN 0.429 nan 8.380 nan 0.000 0.544 267 K N 1.161 121.643 120.400 0.136 0.000 2.264 267 K HA 0.182 4.502 4.320 0.000 0.000 0.277 267 K C 0.756 177.522 176.600 0.276 0.000 1.067 267 K CA -0.433 55.950 56.287 0.159 0.000 0.900 267 K CB 1.517 34.082 32.500 0.108 0.000 1.124 267 K HN 0.270 nan 8.250 nan 0.000 0.469 268 R N 3.580 124.282 120.500 0.337 0.000 2.442 268 R HA 0.109 4.449 4.340 0.000 0.000 0.291 268 R C -0.249 176.113 176.300 0.102 0.000 1.069 268 R CA -0.221 56.045 56.100 0.278 0.000 1.022 268 R CB 0.335 30.812 30.300 0.294 0.000 0.976 268 R HN 0.483 nan 8.270 nan 0.000 0.443 269 L N 7.034 128.265 121.223 0.014 0.000 2.312 269 L HA 0.103 4.443 4.340 0.000 0.000 0.287 269 L C 1.207 178.063 176.870 -0.023 0.000 1.091 269 L CA -0.566 54.261 54.840 -0.021 0.000 0.846 269 L CB 0.836 42.842 42.059 -0.088 0.000 1.219 269 L HN 0.724 nan 8.230 nan 0.000 0.439 270 I N 1.271 121.847 120.570 0.010 0.000 2.394 270 I HA -0.069 4.101 4.170 0.000 0.000 0.251 270 I C 0.558 176.681 176.117 0.010 0.000 1.136 270 I CA 1.209 62.518 61.300 0.014 0.000 1.425 270 I CB -0.758 37.263 38.000 0.036 0.000 1.079 270 I HN 0.694 nan 8.210 nan 0.000 0.425 271 D N -0.667 119.741 120.400 0.014 0.000 2.687 271 D HA 0.281 4.921 4.640 0.000 0.000 0.213 271 D C -1.122 175.174 176.300 -0.006 0.000 1.218 271 D CA -0.352 53.655 54.000 0.013 0.000 0.768 271 D CB 0.930 41.765 40.800 0.058 0.000 1.855 271 D HN -0.057 nan 8.370 nan 0.000 0.508 272 I N 3.199 123.715 120.570 -0.090 0.000 2.339 272 I HA 0.786 4.956 4.170 0.000 0.000 0.290 272 I C 1.038 176.974 176.117 -0.302 0.000 0.994 272 I CA -0.337 60.849 61.300 -0.190 0.000 1.191 272 I CB 1.588 39.478 38.000 -0.183 0.000 1.343 272 I HN 0.467 nan 8.210 nan 0.000 0.458 273 G N 4.687 113.100 108.800 -0.646 0.000 2.911 273 G HA2 0.651 4.611 3.960 0.000 0.000 0.299 273 G HA3 0.651 4.611 3.960 0.000 0.000 0.299 273 G C -1.766 172.580 174.900 -0.923 0.000 1.283 273 G CA -0.324 44.331 45.100 -0.741 0.000 0.805 273 G HN 0.544 nan 8.290 nan 0.000 0.548 274 E N -1.543 118.295 120.200 -0.602 0.000 2.363 274 E HA 0.518 4.868 4.350 0.000 0.000 0.281 274 E C -0.067 176.560 176.600 0.045 0.000 0.953 274 E CA 0.164 56.417 56.400 -0.246 0.000 0.778 274 E CB 1.706 31.325 29.700 -0.134 0.000 1.220 274 E HN 1.827 nan 8.360 nan 0.000 0.431 275 G N 3.166 112.083 108.800 0.196 0.000 2.301 275 G HA2 -0.107 3.853 3.960 0.000 0.000 0.194 275 G HA3 -0.107 3.853 3.960 0.000 0.000 0.194 275 G C -0.677 174.365 174.900 0.236 0.000 1.266 275 G CA 0.145 45.360 45.100 0.192 0.000 1.210 275 G HN 0.679 nan 8.290 nan 0.000 0.524 276 D N -0.347 120.147 120.400 0.156 0.000 2.535 276 D HA 0.314 4.954 4.640 0.000 0.000 0.229 276 D C 1.175 177.491 176.300 0.026 0.000 1.238 276 D CA 0.469 54.521 54.000 0.086 0.000 0.824 276 D CB 0.483 41.319 40.800 0.060 0.000 1.045 276 D HN 0.372 nan 8.370 nan 0.000 0.500 277 E N 1.335 121.573 120.200 0.063 0.000 2.114 277 E HA -0.114 4.237 4.350 0.000 0.000 0.199 277 E C -0.712 175.819 176.600 -0.115 0.000 1.008 277 E CA 1.823 58.225 56.400 0.003 0.000 0.810 277 E CB -0.842 28.916 29.700 0.096 0.000 0.739 277 E HN 0.412 nan 8.360 nan 0.000 0.456 278 P HA 0.075 nan 4.420 nan 0.000 0.261 278 P C -0.478 176.754 177.300 -0.115 0.000 1.268 278 P CA 0.302 63.262 63.100 -0.233 0.000 0.833 278 P CB 0.443 31.896 31.700 -0.411 0.000 1.231 279 T N 1.088 115.591 114.554 -0.086 0.000 2.940 279 T HA 0.145 4.495 4.350 0.000 0.000 0.309 279 T C 0.529 175.035 174.700 -0.323 0.000 1.056 279 T CA 0.297 62.327 62.100 -0.115 0.000 1.137 279 T CB 0.736 69.592 68.868 -0.019 0.000 0.976 279 T HN -0.210 nan 8.240 nan 0.000 0.547 280 V N 3.662 123.173 119.914 -0.671 0.000 2.785 280 V HA 0.168 4.288 4.120 0.000 0.000 0.300 280 V C 0.508 176.416 176.094 -0.311 0.000 1.062 280 V CA -0.852 61.123 62.300 -0.541 0.000 1.029 280 V CB 1.311 32.652 31.823 -0.802 0.000 1.024 280 V HN 0.803 nan 8.190 nan 0.000 0.477 281 D N 2.421 122.705 120.400 -0.194 0.000 2.424 281 D HA 0.369 5.009 4.640 0.000 0.000 0.244 281 D C 1.151 177.391 176.300 -0.101 0.000 1.134 281 D CA 1.517 55.448 54.000 -0.115 0.000 0.881 281 D CB 1.187 41.943 40.800 -0.072 0.000 1.191 281 D HN 0.926 nan 8.370 nan 0.000 0.445 282 G N 1.300 110.060 108.800 -0.067 0.000 2.284 282 G HA2 -0.079 3.881 3.960 0.000 0.000 0.247 282 G HA3 -0.079 3.881 3.960 0.000 0.000 0.247 282 G C 0.675 175.552 174.900 -0.038 0.000 1.012 282 G CA 0.279 45.353 45.100 -0.043 0.000 0.618 282 G HN 1.409 nan 8.290 nan 0.000 0.521 283 G N -1.406 107.345 108.800 -0.081 0.000 2.650 283 G HA2 0.278 4.238 3.960 0.000 0.000 0.686 283 G HA3 0.278 4.238 3.960 0.000 0.000 0.686 283 G C -0.292 174.586 174.900 -0.037 0.000 1.205 283 G CA -0.163 44.911 45.100 -0.043 0.000 0.781 283 G HN 1.193 nan 8.290 nan 0.000 0.648 284 F N 0.344 120.348 119.950 0.090 0.000 2.578 284 F HA 0.301 4.828 4.527 0.000 0.000 0.381 284 F C 1.684 177.551 175.800 0.112 0.000 1.069 284 F CA 0.019 58.080 58.000 0.102 0.000 1.231 284 F CB 0.894 39.990 39.000 0.160 0.000 1.086 284 F HN 0.364 nan 8.300 nan 0.000 0.564 285 V N 5.811 125.871 119.914 0.243 0.000 2.557 285 V HA -0.120 4.000 4.120 0.000 0.000 0.301 285 V C 0.809 177.014 176.094 0.185 0.000 1.026 285 V CA -0.051 62.345 62.300 0.161 0.000 1.137 285 V CB -0.100 31.788 31.823 0.109 0.000 0.917 285 V HN 0.962 nan 8.190 nan 0.000 0.484 286 N N 2.321 121.106 118.700 0.141 0.000 2.753 286 N HA -0.256 4.484 4.740 0.000 0.000 0.251 286 N C -0.036 175.588 175.510 0.190 0.000 1.097 286 N CA 1.823 54.949 53.050 0.126 0.000 0.786 286 N CB -0.855 37.692 38.487 0.101 0.000 1.137 286 N HN 0.925 nan 8.380 nan 0.000 0.566 287 Y N -0.978 119.371 120.300 0.081 0.000 3.224 287 Y HA 0.520 5.070 4.550 0.000 0.000 0.184 287 Y C 1.418 177.366 175.900 0.079 0.000 0.891 287 Y CA 1.689 59.830 58.100 0.069 0.000 1.736 287 Y CB 0.339 38.839 38.460 0.065 0.000 1.411 287 Y HN 0.111 nan 8.280 nan 0.000 0.402 288 G N 0.329 109.226 108.800 0.162 0.000 2.403 288 G HA2 0.158 4.118 3.960 0.000 0.000 0.223 288 G HA3 0.158 4.118 3.960 0.000 0.000 0.223 288 G C -1.665 173.389 174.900 0.257 0.000 1.287 288 G CA -0.800 44.327 45.100 0.045 0.000 0.982 288 G HN 0.138 nan 8.290 nan 0.000 0.471 289 E N -0.552 119.744 120.200 0.159 0.000 2.171 289 E HA 0.555 4.905 4.350 0.000 0.000 0.271 289 E C -0.843 175.901 176.600 0.240 0.000 0.916 289 E CA -0.744 55.778 56.400 0.203 0.000 0.774 289 E CB 2.892 32.646 29.700 0.091 0.000 1.128 289 E HN 0.296 nan 8.360 nan 0.000 0.403 290 V N 2.733 122.830 119.914 0.305 0.000 2.407 290 V HA 0.206 4.326 4.120 0.000 0.000 0.278 290 V C -0.474 175.721 176.094 0.168 0.000 1.037 290 V CA -0.149 62.303 62.300 0.253 0.000 0.900 290 V CB 1.270 33.244 31.823 0.251 0.000 0.983 290 V HN 0.679 nan 8.190 nan 0.000 0.459 291 D N 3.377 123.873 120.400 0.160 0.000 2.527 291 D HA 0.571 5.211 4.640 0.000 0.000 0.242 291 D C -0.085 176.300 176.300 0.142 0.000 1.285 291 D CA 0.685 54.768 54.000 0.138 0.000 0.886 291 D CB 0.721 41.578 40.800 0.094 0.000 1.402 291 D HN 0.825 nan 8.370 nan 0.000 0.528 292 G N 1.682 110.598 108.800 0.192 0.000 2.336 292 G HA2 0.261 4.221 3.960 0.000 0.000 0.286 292 G HA3 0.261 4.221 3.960 0.000 0.000 0.286 292 G C -2.970 172.030 174.900 0.167 0.000 1.269 292 G CA -0.797 44.392 45.100 0.148 0.000 0.873 292 G HN 0.100 nan 8.290 nan 0.000 0.494 293 P HA 0.408 nan 4.420 nan 0.000 0.263 293 P C -1.122 176.239 177.300 0.101 0.000 1.195 293 P CA 0.550 63.653 63.100 0.004 0.000 0.762 293 P CB -0.012 31.702 31.700 0.023 0.000 0.799 294 Y N 0.147 120.456 120.300 0.015 0.000 2.689 294 Y HA 0.842 5.392 4.550 0.000 0.000 0.333 294 Y C -1.066 174.811 175.900 -0.039 0.000 1.190 294 Y CA -1.197 56.909 58.100 0.010 0.000 1.063 294 Y CB 0.630 39.104 38.460 0.024 0.000 1.294 294 Y HN 0.137 nan 8.280 nan 0.000 0.466 295 T N 2.540 117.272 114.554 0.297 0.000 2.933 295 T HA 0.557 4.907 4.350 0.000 0.000 0.305 295 T C -1.282 173.529 174.700 0.185 0.000 1.092 295 T CA -0.674 61.503 62.100 0.128 0.000 1.008 295 T CB 1.393 70.188 68.868 -0.123 0.000 1.102 295 T HN 0.666 nan 8.240 nan 0.000 0.469 296 L N 2.797 124.105 121.223 0.140 0.000 2.295 296 L HA 0.568 4.908 4.340 0.000 0.000 0.281 296 L C -0.514 176.397 176.870 0.068 0.000 1.018 296 L CA -0.986 53.910 54.840 0.093 0.000 0.841 296 L CB 1.305 43.418 42.059 0.091 0.000 1.218 296 L HN 0.336 nan 8.230 nan 0.000 0.424 297 V N 3.624 123.586 119.914 0.079 0.000 2.439 297 V HA 0.171 4.291 4.120 0.000 0.000 0.282 297 V C 0.514 176.649 176.094 0.069 0.000 1.039 297 V CA -0.756 61.599 62.300 0.091 0.000 0.913 297 V CB 1.735 33.637 31.823 0.131 0.000 0.983 297 V HN 0.633 nan 8.190 nan 0.000 0.460 298 K N 4.035 124.481 120.400 0.077 0.000 2.436 298 K HA 0.407 4.727 4.320 0.000 0.000 0.282 298 K C 0.788 177.423 176.600 0.059 0.000 1.044 298 K CA 1.121 57.452 56.287 0.073 0.000 1.028 298 K CB -0.209 32.349 32.500 0.096 0.000 0.919 298 K HN 1.099 nan 8.250 nan 0.000 0.474 299 G N 2.677 111.505 108.800 0.047 0.000 2.542 299 G HA2 -0.281 3.679 3.960 0.000 0.000 0.235 299 G HA3 -0.281 3.679 3.960 0.000 0.000 0.235 299 G C -0.514 174.395 174.900 0.015 0.000 1.286 299 G CA -0.166 44.953 45.100 0.031 0.000 0.904 299 G HN 0.882 nan 8.290 nan 0.000 0.577 300 S N -1.340 114.361 115.700 0.001 0.000 2.617 300 S HA 0.718 5.188 4.470 0.000 0.000 0.269 300 S C -0.233 174.348 174.600 -0.031 0.000 1.292 300 S CA -0.038 58.151 58.200 -0.017 0.000 1.010 300 S CB 2.116 65.302 63.200 -0.024 0.000 0.944 300 S HN 1.689 nan 8.310 nan 0.000 0.536 301 V N 2.893 122.776 119.914 -0.052 0.000 2.623 301 V HA 0.452 4.572 4.120 0.000 0.000 0.304 301 V C -2.326 173.712 176.094 -0.093 0.000 1.054 301 V CA -1.878 60.373 62.300 -0.082 0.000 0.882 301 V CB 1.965 33.730 31.823 -0.098 0.000 1.002 301 V HN 0.913 nan 8.190 nan 0.000 0.424 302 P HA 0.290 nan 4.420 nan 0.000 0.265 302 P C 0.245 177.479 177.300 -0.110 0.000 1.187 302 P CA 1.153 64.189 63.100 -0.108 0.000 0.766 302 P CB 0.642 32.269 31.700 -0.123 0.000 0.820 303 G N 2.783 111.529 108.800 -0.089 0.000 2.699 303 G HA2 -0.058 3.902 3.960 0.000 0.000 0.686 303 G HA3 -0.058 3.902 3.960 0.000 0.000 0.686 303 G C -3.189 171.684 174.900 -0.045 0.000 1.301 303 G CA -0.726 44.332 45.100 -0.070 0.000 0.816 303 G HN 0.602 nan 8.290 nan 0.000 0.595 304 P HA 0.375 nan 4.420 nan 0.000 0.280 304 P C -0.704 176.601 177.300 0.009 0.000 1.272 304 P CA -0.521 62.581 63.100 0.003 0.000 0.819 304 P CB 0.828 32.546 31.700 0.030 0.000 1.122 305 D N 1.120 121.530 120.400 0.016 0.000 2.455 305 D HA 0.032 4.672 4.640 0.000 0.000 0.241 305 D C 0.837 177.229 176.300 0.154 0.000 1.138 305 D CA 0.605 54.618 54.000 0.021 0.000 0.877 305 D CB 0.204 41.034 40.800 0.050 0.000 1.187 305 D HN 0.437 nan 8.370 nan 0.000 0.451 306 K N -0.426 120.112 120.400 0.230 0.000 3.556 306 K HA -0.164 4.156 4.320 0.000 0.000 0.272 306 K C 0.572 177.355 176.600 0.306 0.000 1.243 306 K CA 0.493 56.975 56.287 0.324 0.000 0.981 306 K CB -0.606 32.024 32.500 0.217 0.000 1.319 306 K HN 0.354 nan 8.250 nan 0.000 0.505 307 R N 1.555 122.169 120.500 0.191 0.000 2.490 307 R HA 0.262 4.602 4.340 0.000 0.000 0.278 307 R C -0.385 175.964 176.300 0.082 0.000 1.069 307 R CA -0.470 55.716 56.100 0.144 0.000 1.080 307 R CB 0.514 30.838 30.300 0.040 0.000 1.030 307 R HN 0.081 nan 8.270 nan 0.000 0.491 308 L N 5.488 126.698 121.223 -0.021 0.000 2.369 308 L HA 0.156 4.496 4.340 0.000 0.000 0.279 308 L C -0.663 176.041 176.870 -0.277 0.000 1.108 308 L CA 0.021 54.653 54.840 -0.346 0.000 0.852 308 L CB 0.880 42.752 42.059 -0.313 0.000 1.169 308 L HN 0.343 nan 8.230 nan 0.000 0.452 309 V N 3.534 123.260 119.914 -0.313 0.000 2.581 309 V HA 0.691 4.811 4.120 0.000 0.000 0.303 309 V C 0.009 175.888 176.094 -0.358 0.000 1.041 309 V CA -0.908 61.193 62.300 -0.333 0.000 0.907 309 V CB 1.584 33.188 31.823 -0.365 0.000 0.994 309 V HN 0.754 nan 8.190 nan 0.000 0.442 310 R N 2.691 122.983 120.500 -0.346 0.000 2.604 310 R HA 0.657 4.997 4.340 0.000 0.000 0.287 310 R C -1.507 174.754 176.300 -0.064 0.000 0.970 310 R CA -0.379 55.660 56.100 -0.102 0.000 0.946 310 R CB 2.075 32.384 30.300 0.015 0.000 1.127 310 R HN 0.749 nan 8.270 nan 0.000 0.473 311 F N 1.148 121.316 119.950 0.364 0.000 2.507 311 F HA 0.563 5.090 4.527 0.000 0.000 0.327 311 F C 0.657 176.689 175.800 0.388 0.000 1.068 311 F CA -0.665 57.509 58.000 0.290 0.000 0.965 311 F CB 1.500 40.511 39.000 0.017 0.000 1.192 311 F HN 0.153 nan 8.300 nan 0.000 0.476 312 R N 2.412 123.203 120.500 0.486 0.000 2.579 312 R HA 0.346 4.686 4.340 0.000 0.000 0.260 312 R C -3.469 173.063 176.300 0.386 0.000 1.103 312 R CA -1.893 54.360 56.100 0.254 0.000 0.942 312 R CB 2.330 32.250 30.300 -0.633 0.000 1.251 312 R HN 0.240 nan 8.270 nan 0.000 0.450 313 P HA 0.015 nan 4.420 nan 0.000 0.262 313 P C -0.536 176.880 177.300 0.194 0.000 1.199 313 P CA 0.316 63.605 63.100 0.315 0.000 0.763 313 P CB 0.632 32.391 31.700 0.098 0.000 0.790 314 A N 4.019 126.969 122.820 0.217 0.000 2.592 314 A HA -0.035 4.285 4.320 0.000 0.000 0.250 314 A C 1.553 179.196 177.584 0.098 0.000 1.017 314 A CA 0.512 52.640 52.037 0.152 0.000 0.794 314 A CB -0.485 18.629 19.000 0.190 0.000 0.917 314 A HN 0.578 nan 8.150 nan 0.000 0.515 315 V N 1.295 121.244 119.914 0.058 0.000 2.951 315 V HA 0.112 4.232 4.120 0.000 0.000 0.255 315 V C 0.938 177.052 176.094 0.034 0.000 1.088 315 V CA 1.406 63.729 62.300 0.038 0.000 1.109 315 V CB -0.784 31.047 31.823 0.014 0.000 0.724 315 V HN 0.926 nan 8.190 nan 0.000 0.471 316 R N 0.405 120.923 120.500 0.030 0.000 2.687 316 R HA 0.570 4.910 4.340 0.000 0.000 0.264 316 R C -3.249 173.055 176.300 0.005 0.000 1.715 316 R CA -1.483 54.627 56.100 0.017 0.000 1.633 316 R CB 0.284 30.587 30.300 0.005 0.000 1.353 316 R HN 0.275 nan 8.270 nan 0.000 0.653 317 P HA 0.267 nan 4.420 nan 0.000 0.282 317 P C -0.329 176.957 177.300 -0.023 0.000 1.249 317 P CA -0.617 62.481 63.100 -0.002 0.000 0.806 317 P CB 1.006 32.778 31.700 0.120 0.000 0.984 318 N N 0.203 118.848 118.700 -0.092 0.000 2.387 318 N HA 0.028 4.768 4.740 0.000 0.000 0.176 318 N C 0.037 175.541 175.510 -0.010 0.000 1.022 318 N CA 0.983 54.001 53.050 -0.054 0.000 0.883 318 N CB 0.065 38.504 38.487 -0.080 0.000 1.019 318 N HN 0.475 nan 8.380 nan 0.000 0.435 319 D N 0.523 120.924 120.400 0.000 0.000 2.326 319 D HA 0.167 4.807 4.640 0.000 0.000 0.251 319 D C -0.046 176.387 176.300 0.221 0.000 1.023 319 D CA -0.330 53.744 54.000 0.123 0.000 0.966 319 D CB 1.332 42.239 40.800 0.179 0.000 1.156 319 D HN -0.134 nan 8.370 nan 0.000 0.494 320 Q N 0.624 120.523 119.800 0.166 0.000 2.293 320 Q HA 0.326 4.666 4.340 0.000 0.000 0.251 320 Q C -2.501 173.569 176.000 0.117 0.000 0.930 320 Q CA -1.352 54.525 55.803 0.123 0.000 0.893 320 Q CB 0.933 29.713 28.738 0.070 0.000 1.215 320 Q HN 0.006 nan 8.270 nan 0.000 0.425 321 P HA 0.176 nan 4.420 nan 0.000 0.271 321 P C -1.257 176.010 177.300 -0.055 0.000 1.220 321 P CA 0.015 63.074 63.100 -0.070 0.000 0.768 321 P CB 0.646 32.307 31.700 -0.066 0.000 0.848 322 R N 2.937 123.383 120.500 -0.091 0.000 2.396 322 R HA 0.331 4.671 4.340 0.000 0.000 0.292 322 R C -0.131 176.126 176.300 -0.072 0.000 1.240 322 R CA -0.391 55.679 56.100 -0.051 0.000 1.270 322 R CB 0.123 30.409 30.300 -0.022 0.000 1.108 322 R HN 0.440 nan 8.270 nan 0.000 0.573 323 L N 1.735 122.922 121.223 -0.060 0.000 2.492 323 L HA 0.032 4.372 4.340 0.000 0.000 0.280 323 L C 0.127 176.972 176.870 -0.042 0.000 1.240 323 L CA 0.042 54.848 54.840 -0.057 0.000 0.831 323 L CB 0.188 42.220 42.059 -0.045 0.000 1.100 323 L HN 0.660 nan 8.230 nan 0.000 0.505 324 D N 0.201 120.576 120.400 -0.041 0.000 2.971 324 D HA -0.141 4.499 4.640 0.000 0.000 0.212 324 D C -2.343 173.945 176.300 -0.019 0.000 1.243 324 D CA 0.051 54.033 54.000 -0.030 0.000 0.781 324 D CB -1.027 39.757 40.800 -0.026 0.000 0.894 324 D HN 0.327 nan 8.370 nan 0.000 0.392 325 P HA -0.000 nan 4.420 nan 0.000 0.268 325 P C -0.099 177.205 177.300 0.006 0.000 1.205 325 P CA -0.062 63.036 63.100 -0.004 0.000 0.771 325 P CB 0.636 32.336 31.700 -0.001 0.000 0.858 326 E N 2.536 122.743 120.200 0.012 0.000 2.104 326 E HA 0.135 4.485 4.350 0.000 0.000 0.278 326 E C -0.859 175.758 176.600 0.029 0.000 1.127 326 E CA -0.377 56.034 56.400 0.018 0.000 0.897 326 E CB 0.269 29.981 29.700 0.019 0.000 1.043 326 E HN 0.129 nan 8.360 nan 0.000 0.410 327 V N 7.145 127.077 119.914 0.030 0.000 2.353 327 V HA 0.131 4.251 4.120 0.000 0.000 0.264 327 V C 1.349 177.475 176.094 0.054 0.000 1.049 327 V CA -0.136 62.188 62.300 0.039 0.000 0.896 327 V CB 0.832 32.672 31.823 0.029 0.000 1.025 327 V HN 0.716 nan 8.190 nan 0.000 0.475 328 R N 3.094 123.639 120.500 0.076 0.000 2.161 328 R HA 0.101 4.441 4.340 0.000 0.000 0.213 328 R C -0.214 176.197 176.300 0.184 0.000 1.055 328 R CA 0.760 56.920 56.100 0.101 0.000 0.996 328 R CB 0.353 30.705 30.300 0.087 0.000 0.901 328 R HN 0.638 nan 8.270 nan 0.000 0.456 329 Y N -0.802 119.499 120.300 0.001 0.000 2.521 329 Y HA 0.294 4.844 4.550 0.000 0.000 0.332 329 Y C -1.700 174.174 175.900 -0.043 0.000 1.121 329 Y CA -1.151 56.939 58.100 -0.017 0.000 1.037 329 Y CB 1.708 40.160 38.460 -0.015 0.000 1.330 329 Y HN -0.370 nan 8.280 nan 0.000 0.452 330 V N 4.894 124.309 119.914 -0.833 0.000 2.443 330 V HA 0.354 4.474 4.120 0.000 0.000 0.293 330 V C -0.222 175.223 176.094 -1.082 0.000 1.021 330 V CA -0.790 61.088 62.300 -0.703 0.000 0.848 330 V CB 1.635 33.248 31.823 -0.350 0.000 0.998 330 V HN 0.823 nan 8.190 nan 0.000 0.424 331 S N 3.962 119.095 115.700 -0.945 0.000 2.549 331 S HA 0.210 4.680 4.470 0.000 0.000 0.283 331 S C 0.806 175.176 174.600 -0.384 0.000 1.320 331 S CA -0.145 57.647 58.200 -0.681 0.000 1.058 331 S CB 0.209 62.967 63.200 -0.737 0.000 0.882 331 S HN 0.758 nan 8.310 nan 0.000 0.498 332 N N 2.417 120.977 118.700 -0.234 0.000 2.170 332 N HA 0.105 4.845 4.740 0.000 0.000 0.222 332 N C -0.250 175.188 175.510 -0.121 0.000 1.218 332 N CA -0.185 52.757 53.050 -0.180 0.000 0.889 332 N CB 0.444 38.849 38.487 -0.136 0.000 1.083 332 N HN 0.779 nan 8.380 nan 0.000 0.520 333 E N 1.234 121.394 120.200 -0.066 0.000 2.414 333 E HA 0.011 4.361 4.350 0.000 0.000 0.263 333 E C -0.066 176.501 176.600 -0.056 0.000 1.000 333 E CA 0.048 56.435 56.400 -0.021 0.000 0.914 333 E CB 0.670 30.399 29.700 0.048 0.000 0.948 333 E HN 0.007 nan 8.360 nan 0.000 0.444 334 S N 3.487 119.156 115.700 -0.051 0.000 2.558 334 S HA -0.051 4.419 4.470 0.000 0.000 0.293 334 S C 0.617 175.194 174.600 -0.039 0.000 1.292 334 S CA -0.288 57.874 58.200 -0.063 0.000 1.063 334 S CB 0.264 63.441 63.200 -0.039 0.000 0.831 334 S HN 0.554 nan 8.310 nan 0.000 0.499 335 N N 3.198 121.868 118.700 -0.050 0.000 2.370 335 N HA 0.092 4.832 4.740 0.000 0.000 0.198 335 N C -0.528 174.985 175.510 0.006 0.000 1.156 335 N CA 0.317 53.362 53.050 -0.009 0.000 0.839 335 N CB 0.211 38.701 38.487 0.005 0.000 0.989 335 N HN 0.643 nan 8.380 nan 0.000 0.468 336 Q N 0.025 119.824 119.800 -0.002 0.000 2.425 336 Q HA 0.612 4.952 4.340 0.000 0.000 0.254 336 Q C 0.071 176.073 176.000 0.004 0.000 1.032 336 Q CA -0.645 55.161 55.803 0.004 0.000 0.798 336 Q CB 1.625 30.364 28.738 0.001 0.000 1.210 336 Q HN 0.228 nan 8.270 nan 0.000 0.491 337 G N 0.000 108.805 108.800 0.008 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 45.104 45.100 0.007 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925