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 3c8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQSWSAPAIP VVPGRGPALR LFDSADRQVR PVTPGPTATM YVCGITPYDA DATA SEQUENCE THLGHAATYL TFDLVHRLWL DAGHTVQYVQ NVTDVDDPLF ERAERDGIDW DATA SEQUENCE RTLGDRETQL FREDMAALRV LPPHDYVAAT DAIAEVVEMV EKLLASGAAY DATA SEQUENCE IVEDAEYPDV YFRADATAQF GYESGYDRDT MLTLFAERGG DPDRPGKSDQ DATA SEQUENCE LDALLWRAER PGEPSWPSPF GRGRPGWHVE CSAIALTRIG TGLDIQGGGS DATA SEQUENCE DLIFPHHEYS AAHAESVTGE RRFARHYVHT GMIGXXXXXX XXXXXXXVLV DATA SEQUENCE SQLRAQGVDP SAIRLGLFSG HYREDRFWSN EVLDEANARL ARWRSATALP DATA SEQUENCE EAPDATDVIA RVRQYLADDL DTPKALAALD GWCTDALSYG GHDTESPRLV DATA SEQUENCE ATTVDALLGV DL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 Q N 1.379 121.253 119.800 0.123 0.000 2.330 2 Q HA 0.230 4.569 4.340 -0.002 0.000 0.279 2 Q C 0.402 176.503 176.000 0.168 0.000 1.024 2 Q CA 0.298 56.163 55.803 0.103 0.000 0.900 2 Q CB 0.980 29.769 28.738 0.085 0.000 1.221 2 Q HN 0.869 nan 8.270 nan 0.000 0.396 3 S N 1.985 117.678 115.700 -0.011 0.000 2.389 3 S HA 0.571 5.040 4.470 -0.002 0.000 0.230 3 S C -0.094 174.474 174.600 -0.053 0.000 1.197 3 S CA -0.506 57.536 58.200 -0.263 0.000 1.092 3 S CB 0.097 62.869 63.200 -0.714 0.000 1.050 3 S HN 0.723 nan 8.310 nan 0.000 0.466 4 W N 0.284 121.448 121.300 -0.227 0.000 3.055 4 W HA 0.783 5.441 4.660 -0.002 0.000 0.340 4 W C -0.763 175.675 176.519 -0.135 0.000 1.180 4 W CA -0.746 56.497 57.345 -0.170 0.000 1.077 4 W CB 0.229 29.554 29.460 -0.224 0.000 1.479 4 W HN 0.680 nan 8.180 nan 0.000 0.593 5 S N 1.111 116.904 115.700 0.155 0.000 2.565 5 S HA 0.692 5.161 4.470 -0.002 0.000 0.274 5 S C -0.095 174.545 174.600 0.067 0.000 1.309 5 S CA -0.505 57.723 58.200 0.047 0.000 1.043 5 S CB 0.941 64.169 63.200 0.046 0.000 0.939 5 S HN 0.974 nan 8.310 nan 0.000 0.504 6 A N 3.524 126.332 122.820 -0.019 0.000 2.302 6 A HA 0.749 5.068 4.320 -0.002 0.000 0.285 6 A C -1.705 175.885 177.584 0.009 0.000 1.105 6 A CA -1.570 50.457 52.037 -0.018 0.000 0.816 6 A CB -0.497 18.460 19.000 -0.071 0.000 1.067 6 A HN 0.793 nan 8.150 nan 0.000 0.489 7 P HA 0.468 nan 4.420 nan 0.000 0.276 7 P C -0.210 177.093 177.300 0.004 0.000 1.261 7 P CA -0.231 62.878 63.100 0.014 0.000 0.800 7 P CB 0.806 32.518 31.700 0.020 0.000 1.066 8 A N 1.179 124.003 122.820 0.008 0.000 2.445 8 A HA 0.423 4.742 4.320 -0.002 0.000 0.242 8 A C 0.216 177.804 177.584 0.007 0.000 1.075 8 A CA -0.151 51.890 52.037 0.007 0.000 0.777 8 A CB -0.579 18.426 19.000 0.009 0.000 1.013 8 A HN 0.483 nan 8.150 nan 0.000 0.493 9 I N 3.553 124.126 120.570 0.006 0.000 2.468 9 I HA 0.307 4.476 4.170 -0.002 0.000 0.284 9 I C -2.031 174.091 176.117 0.008 0.000 1.038 9 I CA -1.652 59.651 61.300 0.005 0.000 1.083 9 I CB 1.872 39.873 38.000 0.000 0.000 1.223 9 I HN 0.569 nan 8.210 nan 0.000 0.443 10 P HA 0.158 nan 4.420 nan 0.000 0.274 10 P C -0.620 176.681 177.300 0.002 0.000 1.246 10 P CA -0.347 62.755 63.100 0.003 0.000 0.795 10 P CB 1.634 33.334 31.700 -0.001 0.000 1.006 11 V N 1.601 121.515 119.914 -0.001 0.000 2.432 11 V HA 0.212 4.331 4.120 -0.002 0.000 0.275 11 V C -0.374 175.713 176.094 -0.012 0.000 1.043 11 V CA -0.566 61.733 62.300 -0.002 0.000 0.925 11 V CB 1.149 32.971 31.823 -0.001 0.000 0.985 11 V HN 0.262 nan 8.190 nan 0.000 0.466 12 V N 9.660 129.565 119.914 -0.016 0.000 2.439 12 V HA 0.460 4.579 4.120 -0.002 0.000 0.282 12 V C -1.813 174.263 176.094 -0.030 0.000 1.039 12 V CA -1.321 60.961 62.300 -0.030 0.000 0.913 12 V CB 1.411 33.211 31.823 -0.037 0.000 0.983 12 V HN 0.925 nan 8.190 nan 0.000 0.460 13 P HA 0.485 nan 4.420 nan 0.000 0.274 13 P C 0.207 177.485 177.300 -0.037 0.000 1.231 13 P CA 0.674 63.754 63.100 -0.033 0.000 0.790 13 P CB 1.002 32.682 31.700 -0.033 0.000 0.951 14 G N 1.287 110.068 108.800 -0.031 0.000 2.685 14 G HA2 0.007 3.966 3.960 -0.002 0.000 0.387 14 G HA3 0.007 3.966 3.960 -0.002 0.000 0.387 14 G C -1.110 173.773 174.900 -0.029 0.000 1.324 14 G CA -0.552 44.529 45.100 -0.032 0.000 0.878 14 G HN 0.948 nan 8.290 nan 0.000 0.527 15 R N -0.530 119.953 120.500 -0.029 0.000 2.707 15 R HA 0.821 5.160 4.340 -0.002 0.000 0.272 15 R C 0.135 176.419 176.300 -0.026 0.000 1.011 15 R CA -0.556 55.531 56.100 -0.022 0.000 0.893 15 R CB 1.561 31.849 30.300 -0.019 0.000 1.233 15 R HN 1.837 nan 8.270 nan 0.000 0.464 16 G N 1.038 109.827 108.800 -0.018 0.000 3.105 16 G HA2 0.687 4.646 3.960 -0.002 0.000 0.277 16 G HA3 0.687 4.646 3.960 -0.002 0.000 0.277 16 G C -2.627 172.269 174.900 -0.007 0.000 1.375 16 G CA -1.352 43.733 45.100 -0.024 0.000 0.962 16 G HN 0.430 nan 8.290 nan 0.000 0.541 17 P HA 0.484 nan 4.420 nan 0.000 0.274 17 P C 0.022 177.341 177.300 0.032 0.000 1.231 17 P CA -0.189 62.916 63.100 0.009 0.000 0.790 17 P CB 0.888 32.589 31.700 0.001 0.000 0.951 18 A N 2.173 125.023 122.820 0.050 0.000 2.483 18 A HA 0.196 4.515 4.320 -0.002 0.000 0.238 18 A C 0.086 177.713 177.584 0.071 0.000 1.070 18 A CA -0.322 51.766 52.037 0.084 0.000 0.770 18 A CB -0.388 18.667 19.000 0.092 0.000 1.008 18 A HN 0.639 nan 8.150 nan 0.000 0.497 19 L N 1.643 122.917 121.223 0.085 0.000 2.490 19 L HA 0.273 4.612 4.340 -0.002 0.000 0.274 19 L C 0.498 177.386 176.870 0.029 0.000 1.201 19 L CA 1.130 55.989 54.840 0.032 0.000 0.869 19 L CB 0.061 42.111 42.059 -0.017 0.000 1.123 19 L HN 0.730 nan 8.230 nan 0.000 0.484 20 R N 5.312 125.829 120.500 0.030 0.000 2.670 20 R HA 0.780 5.119 4.340 -0.002 0.000 0.289 20 R C -1.371 174.975 176.300 0.077 0.000 0.965 20 R CA -0.748 55.389 56.100 0.062 0.000 0.899 20 R CB 1.567 31.926 30.300 0.098 0.000 1.173 20 R HN 0.615 nan 8.270 nan 0.000 0.456 21 L N 2.196 123.493 121.223 0.122 0.000 2.409 21 L HA 0.455 4.794 4.340 -0.002 0.000 0.262 21 L C -0.727 176.393 176.870 0.417 0.000 0.992 21 L CA -1.045 53.924 54.840 0.215 0.000 0.817 21 L CB 1.926 44.005 42.059 0.032 0.000 1.350 21 L HN 0.492 nan 8.230 nan 0.000 0.411 22 F N 2.096 122.231 119.950 0.307 0.000 2.578 22 F HA 0.049 4.576 4.527 -0.001 0.000 0.381 22 F C 0.351 176.339 175.800 0.313 0.000 1.069 22 F CA 0.083 58.245 58.000 0.271 0.000 1.231 22 F CB 0.405 39.543 39.000 0.231 0.000 1.086 22 F HN 0.410 nan 8.300 nan 0.000 0.564 23 D N 3.785 124.003 120.400 -0.304 0.000 2.303 23 D HA 0.219 4.858 4.640 -0.002 0.000 0.236 23 D C 0.459 176.533 176.300 -0.376 0.000 1.068 23 D CA -0.326 53.539 54.000 -0.225 0.000 0.830 23 D CB 1.780 42.314 40.800 -0.442 0.000 1.109 23 D HN 0.484 nan 8.370 nan 0.000 0.496 24 S N 2.305 118.051 115.700 0.077 0.000 2.419 24 S HA -0.101 4.368 4.470 -0.002 0.000 0.233 24 S C 1.817 176.407 174.600 -0.016 0.000 1.016 24 S CA 0.993 59.294 58.200 0.168 0.000 0.974 24 S CB -0.081 63.390 63.200 0.453 0.000 0.786 24 S HN 0.659 nan 8.310 nan 0.000 0.492 25 A N 2.310 125.126 122.820 -0.007 0.000 1.841 25 A HA -0.106 4.214 4.320 -0.002 0.000 0.214 25 A C 1.732 179.292 177.584 -0.040 0.000 1.195 25 A CA 1.548 53.563 52.037 -0.037 0.000 0.611 25 A CB -0.743 18.340 19.000 0.138 0.000 0.835 25 A HN 0.327 nan 8.150 nan 0.000 0.443 26 D N -0.906 119.443 120.400 -0.085 0.000 2.312 26 D HA -0.006 4.633 4.640 -0.002 0.000 0.211 26 D C 0.282 176.478 176.300 -0.173 0.000 0.964 26 D CA 0.481 54.411 54.000 -0.115 0.000 0.877 26 D CB -0.248 40.467 40.800 -0.140 0.000 0.924 26 D HN 0.420 nan 8.370 nan 0.000 0.515 27 R N 0.056 120.373 120.500 -0.304 0.000 3.422 27 R HA -0.220 4.119 4.340 -0.002 0.000 0.267 27 R C -0.232 175.873 176.300 -0.326 0.000 1.074 27 R CA 0.580 56.495 56.100 -0.308 0.000 0.718 27 R CB -2.211 28.100 30.300 0.018 0.000 1.157 27 R HN 0.483 nan 8.270 nan 0.000 0.440 28 Q N -2.523 116.890 119.800 -0.645 0.000 2.633 28 Q HA 0.533 4.872 4.340 -0.002 0.000 0.289 28 Q C -0.975 174.902 176.000 -0.204 0.000 0.940 28 Q CA -1.218 54.451 55.803 -0.224 0.000 0.785 28 Q CB 1.451 30.158 28.738 -0.052 0.000 1.467 28 Q HN -0.027 nan 8.270 nan 0.000 0.401 29 V N 1.386 121.370 119.914 0.117 0.000 2.555 29 V HA 0.449 4.568 4.120 -0.002 0.000 0.286 29 V C -0.019 176.150 176.094 0.125 0.000 1.044 29 V CA 0.119 62.531 62.300 0.188 0.000 1.026 29 V CB 0.716 32.683 31.823 0.240 0.000 0.981 29 V HN 0.678 nan 8.190 nan 0.000 0.480 30 R N 4.599 125.213 120.500 0.191 0.000 2.698 30 R HA 0.456 4.795 4.340 -0.002 0.000 0.275 30 R C -2.934 173.523 176.300 0.260 0.000 1.001 30 R CA -2.068 54.139 56.100 0.178 0.000 0.896 30 R CB 2.728 33.071 30.300 0.071 0.000 1.218 30 R HN 0.382 nan 8.270 nan 0.000 0.462 31 P HA -0.044 nan 4.420 nan 0.000 0.262 31 P C -0.941 176.453 177.300 0.157 0.000 1.182 31 P CA -0.019 63.161 63.100 0.134 0.000 0.761 31 P CB 0.524 32.282 31.700 0.097 0.000 0.795 32 V N 4.696 124.630 119.914 0.034 0.000 2.364 32 V HA 0.211 4.330 4.120 -0.002 0.000 0.272 32 V C 0.538 176.664 176.094 0.054 0.000 1.036 32 V CA 0.290 62.578 62.300 -0.020 0.000 0.880 32 V CB 0.879 32.653 31.823 -0.083 0.000 0.991 32 V HN 0.488 nan 8.190 nan 0.000 0.460 33 T N 6.833 121.406 114.554 0.032 0.000 3.331 33 T HA 0.369 4.718 4.350 -0.002 0.000 0.381 33 T C -2.361 172.298 174.700 -0.068 0.000 1.656 33 T CA -0.822 61.282 62.100 0.006 0.000 1.453 33 T CB 0.778 69.662 68.868 0.027 0.000 1.066 33 T HN 0.481 nan 8.240 nan 0.000 0.655 34 P HA 0.489 nan 4.420 nan 0.000 0.276 34 P C 0.754 177.959 177.300 -0.158 0.000 1.261 34 P CA -0.353 62.549 63.100 -0.331 0.000 0.800 34 P CB 0.577 31.759 31.700 -0.863 0.000 1.066 35 G N 0.427 109.133 108.800 -0.157 0.000 2.553 35 G HA2 0.213 4.172 3.960 -0.002 0.000 0.278 35 G HA3 0.213 4.172 3.960 -0.002 0.000 0.278 35 G C -1.640 173.257 174.900 -0.005 0.000 1.349 35 G CA -0.919 44.139 45.100 -0.069 0.000 1.037 35 G HN 0.272 nan 8.290 nan 0.000 0.508 36 P HA -0.030 nan 4.420 nan 0.000 0.216 36 P C 0.841 178.143 177.300 0.004 0.000 1.153 36 P CA 1.181 64.275 63.100 -0.011 0.000 0.858 36 P CB 0.032 31.701 31.700 -0.052 0.000 0.789 37 T N 0.598 115.103 114.554 -0.082 0.000 2.753 37 T HA 0.558 4.907 4.350 -0.002 0.000 0.297 37 T C 0.043 174.566 174.700 -0.294 0.000 0.981 37 T CA -0.529 61.479 62.100 -0.154 0.000 0.956 37 T CB 0.702 69.486 68.868 -0.140 0.000 0.936 37 T HN -0.018 nan 8.240 nan 0.000 0.463 38 A N 3.637 126.146 122.820 -0.519 0.000 2.354 38 A HA 0.642 4.961 4.320 -0.002 0.000 0.269 38 A C 0.768 177.970 177.584 -0.637 0.000 1.109 38 A CA -0.643 50.814 52.037 -0.967 0.000 0.800 38 A CB 0.144 17.844 19.000 -2.168 0.000 1.045 38 A HN 0.782 nan 8.150 nan 0.000 0.489 39 T N 0.355 114.636 114.554 -0.456 0.000 2.841 39 T HA 0.664 5.013 4.350 -0.002 0.000 0.283 39 T C -0.532 174.198 174.700 0.050 0.000 1.000 39 T CA -0.526 61.491 62.100 -0.138 0.000 0.977 39 T CB 1.128 69.927 68.868 -0.115 0.000 0.979 39 T HN 0.899 nan 8.240 nan 0.000 0.446 40 M N 3.844 123.539 119.600 0.158 0.000 2.322 40 M HA 0.561 5.040 4.480 -0.002 0.000 0.286 40 M C -2.397 174.045 176.300 0.236 0.000 1.111 40 M CA -0.957 54.450 55.300 0.178 0.000 0.941 40 M CB 2.357 35.057 32.600 0.167 0.000 1.671 40 M HN 0.905 nan 8.290 nan 0.000 0.470 41 Y N 4.530 124.848 120.300 0.030 0.000 2.341 41 Y HA 0.724 5.274 4.550 -0.001 0.000 0.338 41 Y C -1.795 174.118 175.900 0.020 0.000 0.965 41 Y CA -0.548 57.600 58.100 0.080 0.000 1.108 41 Y CB 1.526 40.006 38.460 0.033 0.000 1.180 41 Y HN 0.473 nan 8.280 nan 0.000 0.458 42 V N 5.668 125.468 119.914 -0.188 0.000 2.487 42 V HA 0.224 4.343 4.120 -0.002 0.000 0.298 42 V C -0.482 175.578 176.094 -0.056 0.000 1.028 42 V CA -1.173 61.051 62.300 -0.126 0.000 0.860 42 V CB 1.298 33.077 31.823 -0.074 0.000 0.991 42 V HN 0.938 nan 8.190 nan 0.000 0.427 43 C N 4.951 124.373 119.300 0.204 0.000 2.638 43 C HA 0.467 4.926 4.460 -0.002 0.000 0.410 43 C C 1.450 176.660 174.990 0.366 0.000 1.404 43 C CA 0.195 59.425 59.018 0.353 0.000 1.651 43 C CB -0.764 27.324 27.740 0.579 0.000 2.495 43 C HN 1.081 nan 8.230 nan 0.000 0.606 44 G N 3.157 112.110 108.800 0.253 0.000 2.508 44 G HA2 0.562 4.521 3.960 -0.002 0.000 0.278 44 G HA3 0.562 4.521 3.960 -0.002 0.000 0.278 44 G C -0.091 174.853 174.900 0.074 0.000 1.389 44 G CA -0.716 44.488 45.100 0.172 0.000 1.050 44 G HN 0.933 nan 8.290 nan 0.000 0.522 45 I N -2.830 117.602 120.570 -0.230 0.000 2.713 45 I HA 0.496 4.665 4.170 -0.002 0.000 0.300 45 I C -0.307 175.673 176.117 -0.229 0.000 1.009 45 I CA -0.506 60.581 61.300 -0.354 0.000 1.305 45 I CB 1.505 39.038 38.000 -0.779 0.000 1.430 45 I HN 0.156 nan 8.210 nan 0.000 0.546 46 T N 5.631 120.063 114.554 -0.202 0.000 2.762 46 T HA 0.324 4.673 4.350 -0.002 0.000 0.303 46 T C -2.172 172.445 174.700 -0.139 0.000 0.977 46 T CA -0.925 61.105 62.100 -0.117 0.000 0.961 46 T CB 0.564 69.407 68.868 -0.043 0.000 0.944 46 T HN 0.543 nan 8.240 nan 0.000 0.481 47 P HA 0.144 nan 4.420 nan 0.000 0.220 47 P C -0.142 177.131 177.300 -0.046 0.000 1.806 47 P CA -0.357 62.652 63.100 -0.151 0.000 0.976 47 P CB -0.488 31.146 31.700 -0.110 0.000 1.952 48 Y N 0.082 120.322 120.300 -0.100 0.000 2.481 48 Y HA 0.280 4.829 4.550 -0.002 0.000 0.258 48 Y C 0.055 175.936 175.900 -0.032 0.000 1.103 48 Y CA -0.534 57.531 58.100 -0.058 0.000 1.287 48 Y CB 0.008 38.427 38.460 -0.068 0.000 1.108 48 Y HN 0.048 nan 8.280 nan 0.000 0.529 49 D N 0.720 120.811 120.400 -0.515 0.000 2.798 49 D HA 0.568 5.207 4.640 -0.002 0.000 0.308 49 D C -0.882 175.277 176.300 -0.235 0.000 1.187 49 D CA -0.757 53.056 54.000 -0.311 0.000 1.033 49 D CB 0.947 41.536 40.800 -0.351 0.000 1.445 49 D HN 0.190 nan 8.370 nan 0.000 0.550 50 A N -0.573 122.176 122.820 -0.118 0.000 2.322 50 A HA 0.546 4.865 4.320 -0.002 0.000 0.269 50 A C 0.162 177.731 177.584 -0.026 0.000 1.094 50 A CA -0.443 51.560 52.037 -0.057 0.000 0.807 50 A CB -0.218 18.775 19.000 -0.013 0.000 1.047 50 A HN 0.477 nan 8.150 nan 0.000 0.487 51 T N 2.920 117.486 114.554 0.019 0.000 2.758 51 T HA 0.287 4.636 4.350 -0.002 0.000 0.281 51 T C 0.297 175.085 174.700 0.146 0.000 0.963 51 T CA 0.791 62.968 62.100 0.130 0.000 1.201 51 T CB -0.757 68.209 68.868 0.164 0.000 0.906 51 T HN 0.849 nan 8.240 nan 0.000 0.528 52 H N 1.549 120.782 119.070 0.271 0.000 2.500 52 H HA 0.457 5.012 4.556 -0.002 0.000 0.351 52 H C 1.022 176.283 175.328 -0.111 0.000 1.281 52 H CA -1.603 54.427 56.048 -0.029 0.000 1.368 52 H CB 0.314 30.000 29.762 -0.128 0.000 1.616 52 H HN 0.381 nan 8.280 nan 0.000 0.591 53 L N 0.315 121.564 121.223 0.043 0.000 2.191 53 L HA -0.065 4.274 4.340 -0.002 0.000 0.212 53 L C 2.512 179.375 176.870 -0.012 0.000 1.103 53 L CA 1.302 56.061 54.840 -0.134 0.000 0.769 53 L CB -0.793 41.002 42.059 -0.441 0.000 0.908 53 L HN 0.986 nan 8.230 nan 0.000 0.438 54 G N -0.498 108.391 108.800 0.149 0.000 2.514 54 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 54 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 54 G C 1.318 176.244 174.900 0.044 0.000 1.198 54 G CA 0.739 45.901 45.100 0.103 0.000 0.780 54 G HN 0.370 nan 8.290 nan 0.000 0.565 55 H N 1.072 120.195 119.070 0.088 0.000 2.319 55 H HA -0.057 4.498 4.556 -0.002 0.000 0.299 55 H C 2.977 178.399 175.328 0.156 0.000 1.092 55 H CA 1.371 57.452 56.048 0.055 0.000 1.302 55 H CB -0.951 28.842 29.762 0.052 0.000 1.373 55 H HN 0.392 nan 8.280 nan 0.000 0.497 56 A N 1.537 124.510 122.820 0.255 0.000 1.883 56 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 56 A C 2.782 180.424 177.584 0.096 0.000 1.186 56 A CA 2.265 54.403 52.037 0.169 0.000 0.624 56 A CB -1.048 17.953 19.000 0.002 0.000 0.822 56 A HN 0.466 nan 8.150 nan 0.000 0.444 57 A N -1.263 121.575 122.820 0.029 0.000 1.908 57 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 57 A C 2.318 179.931 177.584 0.049 0.000 1.181 57 A CA 2.445 54.495 52.037 0.021 0.000 0.627 57 A CB -1.331 17.684 19.000 0.025 0.000 0.818 57 A HN 0.455 nan 8.150 nan 0.000 0.445 58 T N -1.145 113.418 114.554 0.015 0.000 2.708 58 T HA -0.142 4.207 4.350 -0.002 0.000 0.266 58 T C 1.710 176.430 174.700 0.032 0.000 1.037 58 T CA 1.882 63.967 62.100 -0.025 0.000 1.146 58 T CB -0.446 68.349 68.868 -0.123 0.000 0.865 58 T HN 0.581 nan 8.240 nan 0.000 0.435 59 Y N 1.081 121.591 120.300 0.350 0.000 2.373 59 Y HA 0.153 4.702 4.550 -0.002 0.000 0.293 59 Y C 2.134 178.206 175.900 0.287 0.000 1.129 59 Y CA 0.060 58.398 58.100 0.397 0.000 1.226 59 Y CB -0.750 37.940 38.460 0.382 0.000 1.000 59 Y HN 0.148 nan 8.280 nan 0.000 0.549 60 L N -0.982 120.409 121.223 0.280 0.000 2.046 60 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 60 L C 2.314 179.336 176.870 0.253 0.000 1.077 60 L CA 1.680 56.661 54.840 0.234 0.000 0.747 60 L CB -0.909 41.184 42.059 0.057 0.000 0.896 60 L HN 0.173 nan 8.230 nan 0.000 0.432 61 T N -0.248 114.356 114.554 0.084 0.000 2.684 61 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 61 T C 1.531 175.965 174.700 -0.444 0.000 1.036 61 T CA 1.603 63.554 62.100 -0.248 0.000 1.148 61 T CB -0.316 68.251 68.868 -0.501 0.000 0.863 61 T HN 0.124 nan 8.240 nan 0.000 0.436 62 F N 1.171 121.094 119.950 -0.044 0.000 2.407 62 F HA 0.086 4.612 4.527 -0.002 0.000 0.299 62 F C 2.158 177.884 175.800 -0.123 0.000 1.097 62 F CA 0.248 58.163 58.000 -0.141 0.000 1.422 62 F CB -0.519 38.430 39.000 -0.085 0.000 1.067 62 F HN 0.116 nan 8.300 nan 0.000 0.539 63 D N 0.436 120.934 120.400 0.163 0.000 2.144 63 D HA -0.156 4.483 4.640 -0.002 0.000 0.199 63 D C 2.217 178.536 176.300 0.032 0.000 0.984 63 D CA 1.160 55.249 54.000 0.148 0.000 0.834 63 D CB -0.073 40.853 40.800 0.210 0.000 0.955 63 D HN 0.206 nan 8.370 nan 0.000 0.465 64 L N -0.441 120.747 121.223 -0.057 0.000 2.017 64 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 64 L C 2.541 179.264 176.870 -0.246 0.000 1.073 64 L CA 0.621 55.352 54.840 -0.182 0.000 0.745 64 L CB -0.518 41.338 42.059 -0.339 0.000 0.894 64 L HN 0.043 nan 8.230 nan 0.000 0.432 65 V N -0.495 119.205 119.914 -0.356 0.000 2.255 65 V HA -0.388 3.731 4.120 -0.002 0.000 0.247 65 V C 2.403 178.189 176.094 -0.512 0.000 1.051 65 V CA 2.256 64.209 62.300 -0.578 0.000 1.018 65 V CB -0.846 30.557 31.823 -0.700 0.000 0.641 65 V HN 0.530 nan 8.190 nan 0.000 0.445 66 H N 0.023 118.873 119.070 -0.365 0.000 2.289 66 H HA -0.213 4.343 4.556 -0.001 0.000 0.296 66 H C 2.683 178.020 175.328 0.014 0.000 1.091 66 H CA 2.062 58.048 56.048 -0.102 0.000 1.274 66 H CB 0.130 29.850 29.762 -0.071 0.000 1.364 66 H HN 0.279 nan 8.280 nan 0.000 0.490 67 R N -0.007 120.544 120.500 0.086 0.000 2.081 67 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 67 R C 2.607 178.941 176.300 0.057 0.000 1.131 67 R CA 1.395 57.518 56.100 0.039 0.000 0.960 67 R CB -0.150 30.143 30.300 -0.012 0.000 0.856 67 R HN 0.359 nan 8.270 nan 0.000 0.436 68 L N -1.042 120.174 121.223 -0.012 0.000 2.093 68 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 68 L C 2.197 179.171 176.870 0.174 0.000 1.085 68 L CA 0.824 55.669 54.840 0.008 0.000 0.755 68 L CB -0.398 41.598 42.059 -0.105 0.000 0.904 68 L HN 0.307 nan 8.230 nan 0.000 0.435 69 W N 0.407 121.736 121.300 0.048 0.000 2.358 69 W HA -0.111 4.548 4.660 -0.002 0.000 0.303 69 W C 2.380 179.001 176.519 0.170 0.000 1.208 69 W CA 0.761 58.158 57.345 0.087 0.000 1.274 69 W CB -0.833 28.617 29.460 -0.017 0.000 1.138 69 W HN 0.107 nan 8.180 nan 0.000 0.515 70 L N -0.303 121.145 121.223 0.375 0.000 2.046 70 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 70 L C 2.145 179.110 176.870 0.158 0.000 1.077 70 L CA 1.913 56.899 54.840 0.244 0.000 0.747 70 L CB -1.086 41.089 42.059 0.193 0.000 0.896 70 L HN -0.090 nan 8.230 nan 0.000 0.432 71 D N 0.365 120.846 120.400 0.136 0.000 2.149 71 D HA -0.199 4.440 4.640 -0.002 0.000 0.198 71 D C 2.020 178.366 176.300 0.077 0.000 0.990 71 D CA 1.306 55.354 54.000 0.080 0.000 0.839 71 D CB 0.129 40.961 40.800 0.054 0.000 0.948 71 D HN 0.267 nan 8.370 nan 0.000 0.460 72 A N -1.129 121.772 122.820 0.136 0.000 2.206 72 A HA 0.391 4.710 4.320 -0.002 0.000 0.211 72 A C 1.880 179.447 177.584 -0.029 0.000 1.158 72 A CA 1.162 53.260 52.037 0.102 0.000 0.761 72 A CB -0.517 18.631 19.000 0.246 0.000 0.801 72 A HN 0.530 nan 8.150 nan 0.000 0.473 73 G N -1.757 107.042 108.800 -0.002 0.000 2.159 73 G HA2 -0.196 3.764 3.960 -0.002 0.000 0.227 73 G HA3 -0.196 3.764 3.960 -0.002 0.000 0.227 73 G C 0.092 174.916 174.900 -0.126 0.000 0.986 73 G CA 0.153 45.208 45.100 -0.076 0.000 0.651 73 G HN 0.673 nan 8.290 nan 0.000 0.523 74 H N 1.384 120.451 119.070 -0.006 0.000 2.615 74 H HA 0.415 4.970 4.556 -0.002 0.000 0.363 74 H C 1.148 176.460 175.328 -0.028 0.000 1.148 74 H CA 1.084 57.092 56.048 -0.067 0.000 1.401 74 H CB 0.911 30.573 29.762 -0.167 0.000 1.461 74 H HN 0.448 nan 8.280 nan 0.000 0.588 75 T N -0.818 113.771 114.554 0.058 0.000 2.902 75 T HA 0.487 4.836 4.350 -0.002 0.000 0.280 75 T C 0.205 174.888 174.700 -0.029 0.000 0.992 75 T CA -0.884 61.230 62.100 0.023 0.000 1.015 75 T CB 1.138 69.985 68.868 -0.035 0.000 1.044 75 T HN 0.219 nan 8.240 nan 0.000 0.520 76 V N 1.669 121.557 119.914 -0.042 0.000 2.604 76 V HA 0.474 4.593 4.120 -0.002 0.000 0.305 76 V C -0.356 175.525 176.094 -0.356 0.000 1.043 76 V CA -0.888 61.357 62.300 -0.091 0.000 0.888 76 V CB 1.749 33.639 31.823 0.112 0.000 0.995 76 V HN 1.002 nan 8.190 nan 0.000 0.429 77 Q N 3.393 123.060 119.800 -0.223 0.000 2.413 77 Q HA 0.354 4.693 4.340 -0.002 0.000 0.258 77 Q C -2.008 174.091 176.000 0.165 0.000 1.037 77 Q CA -0.617 55.092 55.803 -0.157 0.000 0.764 77 Q CB 1.156 29.823 28.738 -0.119 0.000 1.217 77 Q HN 0.737 nan 8.270 nan 0.000 0.490 78 Y N 4.311 124.774 120.300 0.273 0.000 2.342 78 Y HA 0.452 5.001 4.550 -0.002 0.000 0.338 78 Y C -1.451 174.517 175.900 0.115 0.000 0.965 78 Y CA -1.062 57.122 58.100 0.140 0.000 1.159 78 Y CB 0.943 39.419 38.460 0.026 0.000 1.157 78 Y HN 0.317 nan 8.280 nan 0.000 0.486 79 V N 6.919 126.945 119.914 0.188 0.000 2.513 79 V HA 0.498 4.617 4.120 -0.002 0.000 0.299 79 V C -0.673 175.249 176.094 -0.286 0.000 1.035 79 V CA -0.799 61.494 62.300 -0.011 0.000 0.889 79 V CB 1.724 33.667 31.823 0.201 0.000 0.988 79 V HN 0.754 nan 8.190 nan 0.000 0.440 80 Q N 3.673 123.302 119.800 -0.286 0.000 2.315 80 Q HA 0.399 4.738 4.340 -0.002 0.000 0.273 80 Q C -1.154 174.798 176.000 -0.080 0.000 1.053 80 Q CA -0.706 54.932 55.803 -0.276 0.000 0.817 80 Q CB 2.328 30.968 28.738 -0.163 0.000 1.326 80 Q HN 0.941 nan 8.270 nan 0.000 0.423 81 N N 1.114 119.744 118.700 -0.116 0.000 2.447 81 N HA 0.450 5.189 4.740 -0.002 0.000 0.271 81 N C -0.968 174.454 175.510 -0.146 0.000 1.226 81 N CA -0.354 52.667 53.050 -0.049 0.000 0.980 81 N CB 1.251 39.827 38.487 0.149 0.000 1.206 81 N HN 0.256 nan 8.380 nan 0.000 0.558 82 V N 0.093 119.887 119.914 -0.201 0.000 2.483 82 V HA 0.248 4.367 4.120 -0.002 0.000 0.297 82 V C -0.189 175.862 176.094 -0.072 0.000 1.027 82 V CA -0.791 61.395 62.300 -0.190 0.000 0.855 82 V CB 1.435 33.075 31.823 -0.305 0.000 0.995 82 V HN 0.746 nan 8.190 nan 0.000 0.424 83 T N 3.393 117.925 114.554 -0.036 0.000 3.781 83 T HA 0.074 4.423 4.350 -0.002 0.000 0.286 83 T C 0.863 175.532 174.700 -0.051 0.000 1.277 83 T CA -0.164 61.926 62.100 -0.016 0.000 1.136 83 T CB -0.439 68.415 68.868 -0.024 0.000 1.202 83 T HN 0.884 nan 8.240 nan 0.000 0.884 84 D N 0.758 121.155 120.400 -0.004 0.000 2.340 84 D HA -0.006 4.633 4.640 -0.002 0.000 0.220 84 D C 0.576 176.981 176.300 0.175 0.000 1.039 84 D CA -0.091 53.946 54.000 0.060 0.000 0.866 84 D CB 0.265 41.107 40.800 0.069 0.000 0.913 84 D HN 0.379 nan 8.370 nan 0.000 0.523 85 V N 0.323 120.269 119.914 0.053 0.000 2.407 85 V HA 0.572 4.691 4.120 -0.002 0.000 0.291 85 V C -1.849 174.030 176.094 -0.358 0.000 1.018 85 V CA -0.446 61.781 62.300 -0.123 0.000 0.842 85 V CB 1.532 33.412 31.823 0.096 0.000 0.996 85 V HN 0.029 nan 8.190 nan 0.000 0.426 86 D N 3.278 123.232 120.400 -0.742 0.000 2.685 86 D HA 0.295 4.934 4.640 -0.002 0.000 0.236 86 D C 0.301 176.111 176.300 -0.816 0.000 1.233 86 D CA -0.368 53.258 54.000 -0.623 0.000 0.760 86 D CB 2.149 42.676 40.800 -0.455 0.000 1.410 86 D HN 0.453 nan 8.370 nan 0.000 0.439 87 D N 1.073 121.199 120.400 -0.457 0.000 2.116 87 D HA -0.098 4.541 4.640 -0.002 0.000 0.193 87 D C -0.934 175.173 176.300 -0.322 0.000 0.998 87 D CA 1.330 55.176 54.000 -0.257 0.000 0.836 87 D CB -0.909 39.788 40.800 -0.170 0.000 0.951 87 D HN 0.397 nan 8.370 nan 0.000 0.449 88 P HA -0.091 nan 4.420 nan 0.000 0.218 88 P C 1.831 178.807 177.300 -0.540 0.000 1.149 88 P CA 0.754 63.496 63.100 -0.597 0.000 0.817 88 P CB 0.056 31.180 31.700 -0.961 0.000 0.785 89 L N -1.757 119.206 121.223 -0.433 0.000 2.027 89 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 89 L C 2.571 179.379 176.870 -0.103 0.000 1.074 89 L CA 1.630 56.344 54.840 -0.211 0.000 0.745 89 L CB -1.214 40.721 42.059 -0.206 0.000 0.898 89 L HN -0.181 nan 8.230 nan 0.000 0.433 90 F N -0.108 119.776 119.950 -0.111 0.000 2.126 90 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 90 F C 2.607 178.355 175.800 -0.087 0.000 1.096 90 F CA 1.447 59.375 58.000 -0.120 0.000 1.255 90 F CB -0.948 37.917 39.000 -0.225 0.000 0.997 90 F HN 0.213 nan 8.300 nan 0.000 0.479 91 E N 0.121 120.348 120.200 0.046 0.000 2.051 91 E HA -0.275 4.074 4.350 -0.002 0.000 0.192 91 E C 2.435 179.035 176.600 0.000 0.000 0.991 91 E CA 1.219 57.611 56.400 -0.013 0.000 0.799 91 E CB -0.010 29.633 29.700 -0.096 0.000 0.748 91 E HN 0.062 nan 8.360 nan 0.000 0.449 92 R N 0.507 120.999 120.500 -0.012 0.000 2.092 92 R HA -0.013 4.326 4.340 -0.002 0.000 0.231 92 R C 1.974 178.323 176.300 0.082 0.000 1.119 92 R CA 1.560 57.687 56.100 0.044 0.000 0.970 92 R CB -0.753 29.606 30.300 0.097 0.000 0.864 92 R HN 0.223 nan 8.270 nan 0.000 0.440 93 A N 0.555 123.447 122.820 0.119 0.000 1.908 93 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 93 A C 1.998 179.649 177.584 0.111 0.000 1.181 93 A CA 1.864 53.992 52.037 0.153 0.000 0.627 93 A CB -0.522 18.641 19.000 0.272 0.000 0.818 93 A HN 0.532 nan 8.150 nan 0.000 0.445 94 E N -0.972 119.284 120.200 0.092 0.000 2.047 94 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 94 E C 2.342 178.966 176.600 0.039 0.000 0.987 94 E CA 1.061 57.494 56.400 0.055 0.000 0.799 94 E CB -0.192 29.528 29.700 0.032 0.000 0.752 94 E HN 0.574 nan 8.360 nan 0.000 0.449 95 R N 0.810 121.332 120.500 0.036 0.000 2.091 95 R HA -0.173 4.166 4.340 -0.002 0.000 0.238 95 R C 0.890 177.210 176.300 0.033 0.000 1.136 95 R CA 1.842 57.959 56.100 0.029 0.000 0.959 95 R CB 0.069 30.385 30.300 0.027 0.000 0.856 95 R HN 0.094 nan 8.270 nan 0.000 0.437 96 D N -1.547 118.879 120.400 0.043 0.000 2.354 96 D HA 0.124 4.763 4.640 -0.002 0.000 0.209 96 D C 0.647 176.970 176.300 0.038 0.000 1.015 96 D CA 0.957 54.981 54.000 0.041 0.000 0.867 96 D CB 0.711 41.539 40.800 0.048 0.000 0.933 96 D HN 0.492 nan 8.370 nan 0.000 0.520 97 G N 1.731 110.557 108.800 0.043 0.000 2.225 97 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.264 97 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.264 97 G C 0.096 175.020 174.900 0.041 0.000 1.060 97 G CA 0.255 45.378 45.100 0.038 0.000 0.833 97 G HN 0.422 nan 8.290 nan 0.000 0.498 98 I N 0.038 120.641 120.570 0.056 0.000 2.474 98 I HA 0.398 4.567 4.170 -0.002 0.000 0.294 98 I C 0.118 176.281 176.117 0.076 0.000 1.005 98 I CA -1.128 60.202 61.300 0.051 0.000 1.113 98 I CB 1.162 39.191 38.000 0.047 0.000 1.289 98 I HN 0.150 nan 8.210 nan 0.000 0.436 99 D N 7.653 128.080 120.400 0.044 0.000 2.488 99 D HA -0.129 4.511 4.640 -0.002 0.000 0.238 99 D C 1.081 177.416 176.300 0.059 0.000 1.138 99 D CA 0.056 54.082 54.000 0.044 0.000 0.873 99 D CB 0.734 41.499 40.800 -0.059 0.000 1.183 99 D HN 0.705 nan 8.370 nan 0.000 0.458 100 W N 5.567 126.915 121.300 0.081 0.000 2.350 100 W HA -0.179 4.480 4.660 -0.001 0.000 0.289 100 W C 1.303 177.862 176.519 0.067 0.000 1.215 100 W CA 0.147 57.554 57.345 0.103 0.000 1.236 100 W CB -0.731 28.872 29.460 0.240 0.000 1.130 100 W HN 0.432 nan 8.180 nan 0.000 0.541 101 R N 0.512 120.510 120.500 -0.837 0.000 2.073 101 R HA -0.057 4.282 4.340 -0.002 0.000 0.229 101 R C 2.573 178.693 176.300 -0.299 0.000 1.120 101 R CA 2.322 57.968 56.100 -0.756 0.000 0.967 101 R CB -0.819 28.954 30.300 -0.879 0.000 0.862 101 R HN 0.050 nan 8.270 nan 0.000 0.436 102 T N 1.817 116.245 114.554 -0.212 0.000 2.746 102 T HA -0.124 4.226 4.350 -0.002 0.000 0.267 102 T C 1.711 176.382 174.700 -0.048 0.000 1.039 102 T CA 1.089 63.127 62.100 -0.103 0.000 1.142 102 T CB -0.226 68.598 68.868 -0.073 0.000 0.866 102 T HN 0.069 nan 8.240 nan 0.000 0.444 103 L N 1.574 122.789 121.223 -0.013 0.000 1.989 103 L HA 0.017 4.356 4.340 -0.002 0.000 0.211 103 L C 2.591 179.473 176.870 0.020 0.000 1.071 103 L CA 2.274 57.132 54.840 0.030 0.000 0.749 103 L CB -1.247 40.864 42.059 0.087 0.000 0.890 103 L HN 0.289 nan 8.230 nan 0.000 0.431 104 G N -1.324 107.488 108.800 0.020 0.000 2.440 104 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.218 104 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.218 104 G C 1.263 176.155 174.900 -0.013 0.000 1.154 104 G CA 0.908 46.015 45.100 0.012 0.000 0.767 104 G HN 0.449 nan 8.290 nan 0.000 0.552 105 D N -0.114 120.267 120.400 -0.031 0.000 2.104 105 D HA -0.084 4.555 4.640 -0.002 0.000 0.194 105 D C 2.397 178.697 176.300 0.000 0.000 0.994 105 D CA 0.772 54.760 54.000 -0.019 0.000 0.830 105 D CB -0.265 40.512 40.800 -0.039 0.000 0.959 105 D HN 0.293 nan 8.370 nan 0.000 0.452 106 R N 0.569 121.066 120.500 -0.005 0.000 2.073 106 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 106 R C 1.763 178.066 176.300 0.005 0.000 1.134 106 R CA 1.176 57.277 56.100 0.001 0.000 0.952 106 R CB 0.139 30.438 30.300 -0.001 0.000 0.850 106 R HN 0.074 nan 8.270 nan 0.000 0.433 107 E N -0.334 119.865 120.200 -0.002 0.000 2.152 107 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 107 E C 1.930 178.537 176.600 0.011 0.000 0.983 107 E CA 1.321 57.712 56.400 -0.015 0.000 0.818 107 E CB -0.208 29.460 29.700 -0.053 0.000 0.758 107 E HN 0.374 nan 8.360 nan 0.000 0.467 108 T N 1.531 116.101 114.554 0.027 0.000 2.746 108 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 108 T C 1.902 176.696 174.700 0.156 0.000 1.039 108 T CA 1.611 63.773 62.100 0.104 0.000 1.142 108 T CB -0.117 68.807 68.868 0.094 0.000 0.866 108 T HN 0.051 nan 8.240 nan 0.000 0.444 109 Q N 0.813 120.665 119.800 0.088 0.000 2.084 109 Q HA -0.044 4.295 4.340 -0.002 0.000 0.202 109 Q C 2.113 178.126 176.000 0.022 0.000 0.978 109 Q CA 1.200 57.041 55.803 0.063 0.000 0.844 109 Q CB -0.763 27.997 28.738 0.037 0.000 0.898 109 Q HN 0.422 nan 8.270 nan 0.000 0.426 110 L N -0.211 121.022 121.223 0.016 0.000 2.046 110 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 110 L C 2.033 178.879 176.870 -0.039 0.000 1.077 110 L CA 1.753 56.583 54.840 -0.018 0.000 0.747 110 L CB -0.982 41.069 42.059 -0.012 0.000 0.896 110 L HN 0.390 nan 8.230 nan 0.000 0.432 111 F N 0.537 120.388 119.950 -0.165 0.000 2.095 111 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 111 F C 2.575 178.124 175.800 -0.418 0.000 1.104 111 F CA 1.815 59.658 58.000 -0.261 0.000 1.232 111 F CB -0.352 38.513 39.000 -0.225 0.000 0.987 111 F HN 0.037 nan 8.300 nan 0.000 0.475 112 R N 0.223 120.518 120.500 -0.343 0.000 2.096 112 R HA -0.203 4.136 4.340 -0.002 0.000 0.240 112 R C 2.158 178.137 176.300 -0.534 0.000 1.139 112 R CA 2.118 57.923 56.100 -0.492 0.000 0.952 112 R CB -0.576 29.709 30.300 -0.025 0.000 0.854 112 R HN 0.441 nan 8.270 nan 0.000 0.436 113 E N 0.092 120.108 120.200 -0.306 0.000 2.106 113 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 113 E C 1.566 177.979 176.600 -0.311 0.000 0.984 113 E CA 1.009 57.267 56.400 -0.235 0.000 0.806 113 E CB 0.022 29.644 29.700 -0.130 0.000 0.750 113 E HN 0.295 nan 8.360 nan 0.000 0.458 114 D N 0.311 120.486 120.400 -0.375 0.000 2.117 114 D HA -0.131 4.508 4.640 -0.002 0.000 0.197 114 D C 1.926 177.917 176.300 -0.515 0.000 0.987 114 D CA 0.994 54.773 54.000 -0.370 0.000 0.829 114 D CB -0.035 40.581 40.800 -0.306 0.000 0.961 114 D HN 0.122 nan 8.370 nan 0.000 0.460 115 M N 0.569 119.621 119.600 -0.913 0.000 2.132 115 M HA -0.042 4.437 4.480 -0.002 0.000 0.263 115 M C 2.331 178.227 176.300 -0.674 0.000 1.065 115 M CA 0.746 55.411 55.300 -1.059 0.000 1.122 115 M CB -1.052 30.219 32.600 -2.214 0.000 1.365 115 M HN -0.056 nan 8.290 nan 0.000 0.411 116 A N 0.213 122.655 122.820 -0.631 0.000 1.898 116 A HA 0.038 4.357 4.320 -0.002 0.000 0.216 116 A C 2.430 179.932 177.584 -0.136 0.000 1.181 116 A CA 1.948 53.865 52.037 -0.199 0.000 0.620 116 A CB -0.868 18.079 19.000 -0.088 0.000 0.819 116 A HN 0.470 nan 8.150 nan 0.000 0.442 117 A N -0.352 122.360 122.820 -0.180 0.000 1.933 117 A HA -0.023 4.296 4.320 -0.002 0.000 0.218 117 A C 1.976 179.497 177.584 -0.105 0.000 1.175 117 A CA 1.435 53.400 52.037 -0.121 0.000 0.628 117 A CB -0.534 18.390 19.000 -0.127 0.000 0.814 117 A HN 0.465 nan 8.150 nan 0.000 0.444 118 L N -1.619 119.518 121.223 -0.143 0.000 2.610 118 L HA 0.049 4.388 4.340 -0.002 0.000 0.232 118 L C 0.666 177.507 176.870 -0.048 0.000 1.149 118 L CA 0.180 54.956 54.840 -0.106 0.000 0.872 118 L CB -0.174 41.801 42.059 -0.139 0.000 0.992 118 L HN 0.412 nan 8.230 nan 0.000 0.447 119 R N -1.424 119.058 120.500 -0.030 0.000 3.758 119 R HA -0.143 4.196 4.340 -0.002 0.000 0.299 119 R C -0.156 176.187 176.300 0.070 0.000 1.182 119 R CA 0.030 56.147 56.100 0.027 0.000 0.809 119 R CB -2.549 27.768 30.300 0.028 0.000 1.249 119 R HN 0.078 nan 8.270 nan 0.000 0.497 120 V N 2.334 122.302 119.914 0.091 0.000 2.572 120 V HA 0.058 4.177 4.120 -0.002 0.000 0.291 120 V C 1.359 177.640 176.094 0.312 0.000 1.039 120 V CA 0.044 62.461 62.300 0.195 0.000 1.055 120 V CB 0.930 32.865 31.823 0.187 0.000 0.969 120 V HN 0.169 nan 8.190 nan 0.000 0.482 121 L N 8.619 129.940 121.223 0.163 0.000 2.513 121 L HA 0.219 4.558 4.340 -0.002 0.000 0.272 121 L C -1.808 175.094 176.870 0.055 0.000 1.187 121 L CA -1.270 53.573 54.840 0.006 0.000 0.895 121 L CB 0.298 42.139 42.059 -0.363 0.000 1.147 121 L HN 0.454 nan 8.230 nan 0.000 0.483 122 P HA 0.223 nan 4.420 nan 0.000 0.274 122 P C -2.591 174.294 177.300 -0.691 0.000 1.237 122 P CA -1.681 60.755 63.100 -1.106 0.000 0.793 122 P CB 0.080 30.824 31.700 -1.593 0.000 0.977 123 P HA 0.069 nan 4.420 nan 0.000 0.272 123 P C 0.769 177.724 177.300 -0.575 0.000 1.223 123 P CA 0.146 62.764 63.100 -0.804 0.000 0.784 123 P CB 0.563 31.691 31.700 -0.955 0.000 0.923 124 H N -0.391 118.593 119.070 -0.143 0.000 2.436 124 H HA 0.082 4.637 4.556 -0.002 0.000 0.294 124 H C -0.035 175.254 175.328 -0.065 0.000 1.048 124 H CA 1.022 57.027 56.048 -0.072 0.000 1.353 124 H CB 0.360 30.122 29.762 -0.001 0.000 1.414 124 H HN 0.462 nan 8.280 nan 0.000 0.536 125 D N 0.341 120.769 120.400 0.048 0.000 2.481 125 D HA 0.082 4.721 4.640 -0.002 0.000 0.246 125 D C -1.159 175.176 176.300 0.057 0.000 1.109 125 D CA -0.355 53.677 54.000 0.052 0.000 0.845 125 D CB 1.806 42.654 40.800 0.080 0.000 1.160 125 D HN 0.112 nan 8.370 nan 0.000 0.534 126 Y N 2.280 122.516 120.300 -0.106 0.000 2.334 126 Y HA 0.374 4.923 4.550 -0.002 0.000 0.336 126 Y C -1.004 174.880 175.900 -0.027 0.000 0.960 126 Y CA -0.828 57.212 58.100 -0.101 0.000 1.164 126 Y CB 1.039 39.431 38.460 -0.114 0.000 1.155 126 Y HN 0.060 nan 8.280 nan 0.000 0.478 127 V N 5.789 125.609 119.914 -0.155 0.000 2.483 127 V HA 0.687 4.806 4.120 -0.002 0.000 0.297 127 V C -0.087 175.908 176.094 -0.164 0.000 1.027 127 V CA -1.080 61.160 62.300 -0.100 0.000 0.855 127 V CB 1.206 33.040 31.823 0.019 0.000 0.995 127 V HN 0.938 nan 8.190 nan 0.000 0.424 128 A N 3.483 126.216 122.820 -0.145 0.000 2.388 128 A HA 0.715 5.034 4.320 -0.002 0.000 0.257 128 A C 1.490 179.052 177.584 -0.036 0.000 1.095 128 A CA 0.330 52.302 52.037 -0.109 0.000 0.791 128 A CB 0.910 19.865 19.000 -0.076 0.000 1.029 128 A HN 1.382 nan 8.150 nan 0.000 0.489 129 A N 1.827 124.637 122.820 -0.015 0.000 1.917 129 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 129 A C 2.191 179.736 177.584 -0.065 0.000 1.182 129 A CA 2.618 54.648 52.037 -0.011 0.000 0.633 129 A CB -1.411 17.593 19.000 0.007 0.000 0.819 129 A HN 1.459 nan 8.150 nan 0.000 0.448 130 T N -2.755 111.796 114.554 -0.006 0.000 2.977 130 T HA -0.098 4.251 4.350 -0.002 0.000 0.271 130 T C 0.872 175.579 174.700 0.011 0.000 1.105 130 T CA 1.461 63.574 62.100 0.023 0.000 1.116 130 T CB -0.292 68.751 68.868 0.293 0.000 0.878 130 T HN 0.383 nan 8.240 nan 0.000 0.509 131 D N 1.166 121.569 120.400 0.006 0.000 2.339 131 D HA 0.361 5.000 4.640 -0.002 0.000 0.217 131 D C 1.320 177.616 176.300 -0.007 0.000 1.050 131 D CA 0.372 54.382 54.000 0.016 0.000 0.856 131 D CB 0.283 41.094 40.800 0.018 0.000 0.922 131 D HN 0.610 nan 8.370 nan 0.000 0.518 132 A N 0.371 123.166 122.820 -0.041 0.000 2.606 132 A HA 0.169 4.488 4.320 -0.002 0.000 0.290 132 A C 1.561 179.111 177.584 -0.057 0.000 1.174 132 A CA -0.255 51.767 52.037 -0.026 0.000 0.958 132 A CB 0.035 19.038 19.000 0.006 0.000 1.194 132 A HN -0.033 nan 8.150 nan 0.000 0.526 133 I N 0.138 120.629 120.570 -0.132 0.000 2.226 133 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 133 I C 2.829 178.927 176.117 -0.033 0.000 1.100 133 I CA 1.786 62.993 61.300 -0.154 0.000 1.374 133 I CB -1.621 36.137 38.000 -0.403 0.000 1.057 133 I HN 0.399 nan 8.210 nan 0.000 0.413 134 A N 0.666 123.474 122.820 -0.021 0.000 1.940 134 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 134 A C 2.213 179.795 177.584 -0.003 0.000 1.176 134 A CA 1.778 53.811 52.037 -0.007 0.000 0.631 134 A CB -0.564 18.440 19.000 0.006 0.000 0.814 134 A HN 0.400 nan 8.150 nan 0.000 0.446 135 E N -0.504 119.698 120.200 0.004 0.000 2.072 135 E HA -0.075 4.274 4.350 -0.002 0.000 0.191 135 E C 1.977 178.585 176.600 0.014 0.000 0.985 135 E CA 1.128 57.534 56.400 0.011 0.000 0.801 135 E CB -0.359 29.351 29.700 0.017 0.000 0.750 135 E HN 0.340 nan 8.360 nan 0.000 0.452 136 V N 0.213 120.142 119.914 0.026 0.000 2.295 136 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 136 V C 2.218 178.344 176.094 0.053 0.000 1.049 136 V CA 1.404 63.736 62.300 0.053 0.000 1.024 136 V CB -0.449 31.445 31.823 0.119 0.000 0.648 136 V HN 0.144 nan 8.190 nan 0.000 0.447 137 V N -0.131 119.799 119.914 0.028 0.000 2.332 137 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 137 V C 2.462 178.580 176.094 0.039 0.000 1.055 137 V CA 2.174 64.464 62.300 -0.016 0.000 1.038 137 V CB -0.669 31.034 31.823 -0.201 0.000 0.651 137 V HN 0.628 nan 8.190 nan 0.000 0.450 138 E N -0.745 119.460 120.200 0.008 0.000 2.077 138 E HA -0.272 4.077 4.350 -0.002 0.000 0.193 138 E C 2.164 178.769 176.600 0.010 0.000 0.989 138 E CA 1.609 58.016 56.400 0.011 0.000 0.800 138 E CB -0.181 29.521 29.700 0.005 0.000 0.746 138 E HN 0.544 nan 8.360 nan 0.000 0.452 139 M N 0.433 120.032 119.600 -0.002 0.000 2.132 139 M HA -0.145 4.334 4.480 -0.002 0.000 0.263 139 M C 2.234 178.501 176.300 -0.056 0.000 1.065 139 M CA 1.084 56.369 55.300 -0.024 0.000 1.122 139 M CB 0.186 32.764 32.600 -0.037 0.000 1.365 139 M HN -0.029 nan 8.290 nan 0.000 0.411 140 V N 0.444 120.309 119.914 -0.082 0.000 2.407 140 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 140 V C 2.008 177.979 176.094 -0.205 0.000 1.055 140 V CA 1.859 64.028 62.300 -0.220 0.000 1.049 140 V CB -0.861 30.718 31.823 -0.407 0.000 0.662 140 V HN 0.505 nan 8.190 nan 0.000 0.455 141 E N 0.229 120.415 120.200 -0.024 0.000 2.070 141 E HA -0.278 4.071 4.350 -0.002 0.000 0.197 141 E C 2.319 178.914 176.600 -0.009 0.000 1.004 141 E CA 1.527 57.946 56.400 0.032 0.000 0.805 141 E CB -0.176 29.574 29.700 0.083 0.000 0.744 141 E HN 0.599 nan 8.360 nan 0.000 0.451 142 K N 0.421 120.817 120.400 -0.007 0.000 2.057 142 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 142 K C 2.261 178.864 176.600 0.004 0.000 1.049 142 K CA 0.888 57.177 56.287 0.004 0.000 0.931 142 K CB -0.121 32.385 32.500 0.011 0.000 0.714 142 K HN 0.104 nan 8.250 nan 0.000 0.440 143 L N 0.832 122.049 121.223 -0.010 0.000 2.093 143 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 143 L C 2.290 179.156 176.870 -0.006 0.000 1.085 143 L CA 0.906 55.758 54.840 0.020 0.000 0.755 143 L CB -0.347 41.733 42.059 0.035 0.000 0.904 143 L HN 0.154 nan 8.230 nan 0.000 0.435 144 L N -0.470 120.716 121.223 -0.062 0.000 2.046 144 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 144 L C 2.854 179.720 176.870 -0.007 0.000 1.077 144 L CA 1.202 56.010 54.840 -0.053 0.000 0.747 144 L CB -0.668 41.328 42.059 -0.105 0.000 0.896 144 L HN 0.235 nan 8.230 nan 0.000 0.432 145 A N -0.178 122.641 122.820 -0.001 0.000 1.972 145 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 145 A C 2.464 180.057 177.584 0.015 0.000 1.169 145 A CA 1.934 53.978 52.037 0.011 0.000 0.635 145 A CB -0.596 18.412 19.000 0.013 0.000 0.810 145 A HN 0.527 nan 8.150 nan 0.000 0.446 146 S N -2.200 113.511 115.700 0.018 0.000 2.496 146 S HA 0.347 4.816 4.470 -0.002 0.000 0.224 146 S C 1.516 176.126 174.600 0.017 0.000 0.996 146 S CA 1.181 59.395 58.200 0.022 0.000 0.927 146 S CB -0.216 63.004 63.200 0.033 0.000 0.774 146 S HN 1.924 nan 8.310 nan 0.000 0.524 147 G N 0.599 109.410 108.800 0.019 0.000 2.176 147 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.253 147 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.253 147 G C 0.957 175.864 174.900 0.012 0.000 0.979 147 G CA 0.159 45.271 45.100 0.020 0.000 0.641 147 G HN 1.203 nan 8.290 nan 0.000 0.530 148 A N -0.483 122.339 122.820 0.003 0.000 2.015 148 A HA 0.653 4.972 4.320 -0.002 0.000 0.219 148 A C 1.617 179.159 177.584 -0.070 0.000 1.163 148 A CA 2.210 54.212 52.037 -0.058 0.000 0.646 148 A CB -0.157 18.868 19.000 0.041 0.000 0.806 148 A HN 2.140 nan 8.150 nan 0.000 0.448 149 A N -1.392 121.440 122.820 0.021 0.000 2.386 149 A HA 0.765 5.084 4.320 -0.002 0.000 0.308 149 A C -0.602 177.030 177.584 0.081 0.000 1.128 149 A CA -0.487 51.550 52.037 -0.001 0.000 0.789 149 A CB 0.802 19.762 19.000 -0.066 0.000 1.325 149 A HN 1.057 nan 8.150 nan 0.000 0.437 150 Y N -1.675 118.631 120.300 0.010 0.000 2.625 150 Y HA 0.770 5.319 4.550 -0.001 0.000 0.338 150 Y C -1.209 174.727 175.900 0.061 0.000 1.123 150 Y CA -1.493 56.621 58.100 0.023 0.000 1.046 150 Y CB 0.937 39.415 38.460 0.030 0.000 1.299 150 Y HN 0.493 nan 8.280 nan 0.000 0.464 151 I N 2.968 123.675 120.570 0.229 0.000 2.336 151 I HA 0.343 4.512 4.170 -0.002 0.000 0.292 151 I C -0.112 176.218 176.117 0.355 0.000 0.991 151 I CA -1.257 60.154 61.300 0.186 0.000 1.227 151 I CB 1.619 39.700 38.000 0.136 0.000 1.366 151 I HN 0.603 nan 8.210 nan 0.000 0.466 152 V N 6.863 127.002 119.914 0.376 0.000 2.872 152 V HA -0.020 4.099 4.120 -0.002 0.000 0.307 152 V C 0.757 176.998 176.094 0.245 0.000 1.072 152 V CA 0.088 62.627 62.300 0.398 0.000 1.148 152 V CB 0.785 32.870 31.823 0.437 0.000 0.954 152 V HN 0.735 nan 8.190 nan 0.000 0.490 153 E N 4.757 125.066 120.200 0.182 0.000 1.852 153 E HA 0.156 4.505 4.350 -0.002 0.000 0.276 153 E C -0.795 175.872 176.600 0.112 0.000 1.163 153 E CA 0.058 56.531 56.400 0.120 0.000 1.117 153 E CB 0.008 29.755 29.700 0.077 0.000 1.124 153 E HN 0.514 nan 8.360 nan 0.000 0.458 154 D N 0.973 121.448 120.400 0.126 0.000 2.386 154 D HA 0.191 4.831 4.640 -0.002 0.000 0.247 154 D C 0.470 176.822 176.300 0.086 0.000 1.336 154 D CA -0.410 53.660 54.000 0.118 0.000 0.976 154 D CB 1.175 42.081 40.800 0.177 0.000 1.257 154 D HN 0.231 nan 8.370 nan 0.000 0.570 155 A N 3.372 126.217 122.820 0.042 0.000 1.933 155 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 155 A C 1.817 179.374 177.584 -0.046 0.000 1.175 155 A CA 1.531 53.575 52.037 0.011 0.000 0.628 155 A CB -0.223 18.776 19.000 -0.001 0.000 0.814 155 A HN 0.641 nan 8.150 nan 0.000 0.444 156 E N -1.975 118.156 120.200 -0.115 0.000 2.072 156 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 156 E C -0.562 175.727 176.600 -0.518 0.000 0.985 156 E CA 0.780 56.962 56.400 -0.363 0.000 0.801 156 E CB 0.016 29.445 29.700 -0.451 0.000 0.750 156 E HN 0.630 nan 8.360 nan 0.000 0.452 157 Y N -0.106 120.231 120.300 0.061 0.000 2.592 157 Y HA 0.265 4.814 4.550 -0.002 0.000 0.354 157 Y C -2.338 173.622 175.900 0.099 0.000 1.063 157 Y CA -2.837 55.304 58.100 0.069 0.000 1.205 157 Y CB 1.562 40.055 38.460 0.056 0.000 1.106 157 Y HN 0.027 nan 8.280 nan 0.000 0.649 158 P HA 0.063 nan 4.420 nan 0.000 0.230 158 P C -0.448 176.980 177.300 0.213 0.000 1.791 158 P CA 0.029 63.252 63.100 0.205 0.000 1.020 158 P CB 0.191 31.994 31.700 0.172 0.000 1.977 159 D N 0.741 121.257 120.400 0.193 0.000 2.423 159 D HA 0.069 4.708 4.640 -0.002 0.000 0.238 159 D C 0.513 176.779 176.300 -0.057 0.000 1.142 159 D CA 0.257 54.284 54.000 0.046 0.000 0.884 159 D CB 1.270 42.042 40.800 -0.046 0.000 1.199 159 D HN 0.038 nan 8.370 nan 0.000 0.438 160 V N 2.398 122.184 119.914 -0.213 0.000 2.435 160 V HA 0.276 4.395 4.120 -0.002 0.000 0.290 160 V C -0.633 175.113 176.094 -0.580 0.000 1.030 160 V CA -0.634 61.490 62.300 -0.293 0.000 0.881 160 V CB 0.679 32.341 31.823 -0.268 0.000 0.983 160 V HN 0.364 nan 8.190 nan 0.000 0.445 161 Y N 3.203 123.232 120.300 -0.452 0.000 2.485 161 Y HA 0.563 5.112 4.550 -0.002 0.000 0.345 161 Y C -0.370 175.324 175.900 -0.344 0.000 0.998 161 Y CA -0.873 56.965 58.100 -0.438 0.000 1.059 161 Y CB 1.994 40.078 38.460 -0.626 0.000 1.234 161 Y HN 0.623 nan 8.280 nan 0.000 0.461 162 F N 3.577 123.490 119.950 -0.062 0.000 2.411 162 F HA 0.509 5.036 4.527 -0.000 0.000 0.350 162 F C 0.084 175.957 175.800 0.121 0.000 1.114 162 F CA -0.927 57.084 58.000 0.018 0.000 1.135 162 F CB 0.540 39.607 39.000 0.111 0.000 1.120 162 F HN 0.418 nan 8.300 nan 0.000 0.495 163 R N 4.825 125.057 120.500 -0.447 0.000 2.401 163 R HA 0.292 4.631 4.340 -0.002 0.000 0.299 163 R C 1.101 177.058 176.300 -0.573 0.000 1.064 163 R CA 0.373 56.280 56.100 -0.321 0.000 1.000 163 R CB 0.776 30.941 30.300 -0.226 0.000 0.973 163 R HN 0.908 nan 8.270 nan 0.000 0.438 164 A N 3.129 125.766 122.820 -0.305 0.000 2.024 164 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 164 A C 1.245 178.465 177.584 -0.607 0.000 1.164 164 A CA 1.820 53.518 52.037 -0.566 0.000 0.643 164 A CB -0.267 18.441 19.000 -0.486 0.000 0.806 164 A HN 0.856 nan 8.150 nan 0.000 0.451 165 D N -0.822 119.376 120.400 -0.337 0.000 2.325 165 D HA 0.373 5.012 4.640 -0.002 0.000 0.225 165 D C 1.288 177.487 176.300 -0.168 0.000 1.096 165 D CA 0.634 54.519 54.000 -0.192 0.000 0.844 165 D CB -0.346 40.386 40.800 -0.114 0.000 0.925 165 D HN 0.280 nan 8.370 nan 0.000 0.513 166 A N 0.585 123.224 122.820 -0.301 0.000 1.940 166 A HA -0.013 4.306 4.320 -0.002 0.000 0.219 166 A C 1.467 179.038 177.584 -0.021 0.000 1.176 166 A CA 1.508 53.403 52.037 -0.236 0.000 0.631 166 A CB -0.828 17.842 19.000 -0.551 0.000 0.814 166 A HN 0.432 nan 8.150 nan 0.000 0.446 167 T N -4.518 110.083 114.554 0.079 0.000 2.797 167 T HA 0.665 5.014 4.350 -0.002 0.000 0.279 167 T C 0.777 175.562 174.700 0.142 0.000 0.991 167 T CA -0.123 62.070 62.100 0.155 0.000 0.979 167 T CB 1.782 70.808 68.868 0.262 0.000 0.943 167 T HN 0.531 nan 8.240 nan 0.000 0.444 168 A N 2.535 125.411 122.820 0.094 0.000 2.019 168 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 168 A C 2.273 179.920 177.584 0.105 0.000 1.164 168 A CA 1.352 53.435 52.037 0.077 0.000 0.644 168 A CB -0.572 18.451 19.000 0.039 0.000 0.805 168 A HN 0.921 nan 8.150 nan 0.000 0.449 169 Q N -1.265 118.606 119.800 0.118 0.000 2.403 169 Q HA 0.060 4.399 4.340 -0.002 0.000 0.203 169 Q C 0.272 176.426 176.000 0.257 0.000 0.932 169 Q CA -0.421 55.451 55.803 0.115 0.000 0.945 169 Q CB -0.761 27.947 28.738 -0.050 0.000 1.045 169 Q HN 0.448 nan 8.270 nan 0.000 0.511 170 F N 2.334 122.357 119.950 0.121 0.000 2.604 170 F HA 0.210 4.736 4.527 -0.003 0.000 0.393 170 F C 1.382 177.200 175.800 0.031 0.000 1.043 170 F CA 2.311 60.361 58.000 0.084 0.000 1.227 170 F CB 0.237 39.268 39.000 0.052 0.000 1.016 170 F HN 0.394 nan 8.300 nan 0.000 0.556 171 G N 4.420 112.747 108.800 -0.788 0.000 2.218 171 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.216 171 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.216 171 G C 0.679 175.351 174.900 -0.381 0.000 0.994 171 G CA 0.281 45.008 45.100 -0.622 0.000 0.637 171 G HN 1.053 nan 8.290 nan 0.000 0.505 172 Y N 0.513 120.634 120.300 -0.298 0.000 2.352 172 Y HA 0.253 4.803 4.550 -0.001 0.000 0.292 172 Y C 2.098 177.837 175.900 -0.269 0.000 1.136 172 Y CA 1.576 59.547 58.100 -0.215 0.000 1.227 172 Y CB -0.069 38.312 38.460 -0.132 0.000 0.991 172 Y HN 0.274 nan 8.280 nan 0.000 0.545 173 E N 1.226 120.651 120.200 -1.291 0.000 2.107 173 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 173 E C 1.984 178.175 176.600 -0.682 0.000 0.982 173 E CA 1.515 57.201 56.400 -1.190 0.000 0.809 173 E CB -0.062 28.779 29.700 -1.432 0.000 0.756 173 E HN 0.642 nan 8.360 nan 0.000 0.459 174 S N -1.538 113.765 115.700 -0.662 0.000 2.475 174 S HA 0.204 4.673 4.470 -0.002 0.000 0.224 174 S C 1.716 175.915 174.600 -0.668 0.000 1.042 174 S CA 0.879 58.607 58.200 -0.786 0.000 0.935 174 S CB 0.311 62.870 63.200 -1.067 0.000 0.801 174 S HN 0.373 nan 8.310 nan 0.000 0.509 175 G N 0.398 108.942 108.800 -0.427 0.000 2.189 175 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.267 175 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.267 175 G C -0.188 174.671 174.900 -0.067 0.000 0.975 175 G CA 0.498 45.480 45.100 -0.196 0.000 0.644 175 G HN 0.519 nan 8.290 nan 0.000 0.537 176 Y N 2.593 122.759 120.300 -0.223 0.000 2.346 176 Y HA 0.351 4.900 4.550 -0.002 0.000 0.330 176 Y C 1.278 177.034 175.900 -0.240 0.000 1.178 176 Y CA -1.618 56.338 58.100 -0.241 0.000 1.331 176 Y CB 0.399 38.644 38.460 -0.358 0.000 1.253 176 Y HN 0.421 nan 8.280 nan 0.000 0.529 177 D N 2.165 122.561 120.400 -0.006 0.000 2.363 177 D HA 0.030 4.669 4.640 -0.002 0.000 0.240 177 D C 1.021 177.269 176.300 -0.087 0.000 1.236 177 D CA -0.492 53.480 54.000 -0.048 0.000 0.927 177 D CB 1.045 41.824 40.800 -0.035 0.000 1.150 177 D HN 0.636 nan 8.370 nan 0.000 0.458 178 R N 0.054 120.521 120.500 -0.055 0.000 2.096 178 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 178 R C 1.737 178.013 176.300 -0.040 0.000 1.127 178 R CA 1.458 57.532 56.100 -0.043 0.000 0.968 178 R CB -0.172 30.127 30.300 -0.001 0.000 0.861 178 R HN 0.579 nan 8.270 nan 0.000 0.440 179 D N -0.775 119.604 120.400 -0.034 0.000 2.097 179 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 179 D C 1.199 177.476 176.300 -0.039 0.000 0.984 179 D CA 1.661 55.649 54.000 -0.020 0.000 0.826 179 D CB 0.074 40.862 40.800 -0.019 0.000 0.973 179 D HN 0.194 nan 8.370 nan 0.000 0.460 180 T N 0.823 115.321 114.554 -0.092 0.000 2.684 180 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 180 T C 2.180 176.788 174.700 -0.154 0.000 1.036 180 T CA 1.258 63.262 62.100 -0.159 0.000 1.148 180 T CB -0.176 68.531 68.868 -0.269 0.000 0.863 180 T HN 0.207 nan 8.240 nan 0.000 0.436 181 M N 0.306 119.771 119.600 -0.224 0.000 2.080 181 M HA -0.052 4.427 4.480 -0.002 0.000 0.260 181 M C 2.280 178.652 176.300 0.120 0.000 1.068 181 M CA 1.650 56.738 55.300 -0.353 0.000 1.109 181 M CB -0.606 31.639 32.600 -0.592 0.000 1.342 181 M HN 0.200 nan 8.290 nan 0.000 0.405 182 L N -0.729 120.561 121.223 0.111 0.000 2.046 182 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 182 L C 2.496 179.525 176.870 0.265 0.000 1.077 182 L CA 1.336 56.314 54.840 0.231 0.000 0.747 182 L CB -0.903 41.242 42.059 0.143 0.000 0.896 182 L HN 0.336 nan 8.230 nan 0.000 0.432 183 T N 0.126 114.774 114.554 0.157 0.000 2.708 183 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 183 T C 1.936 176.748 174.700 0.187 0.000 1.037 183 T CA 1.246 63.426 62.100 0.133 0.000 1.146 183 T CB -0.235 68.666 68.868 0.056 0.000 0.865 183 T HN 0.194 nan 8.240 nan 0.000 0.435 184 L N -0.316 121.046 121.223 0.233 0.000 2.093 184 L HA 0.009 4.348 4.340 -0.002 0.000 0.208 184 L C 2.301 179.432 176.870 0.436 0.000 1.085 184 L CA 1.083 56.111 54.840 0.314 0.000 0.755 184 L CB -0.572 41.722 42.059 0.392 0.000 0.904 184 L HN 0.168 nan 8.230 nan 0.000 0.435 185 F N 1.208 121.394 119.950 0.394 0.000 2.095 185 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 185 F C 2.480 178.426 175.800 0.244 0.000 1.104 185 F CA 1.241 59.469 58.000 0.380 0.000 1.232 185 F CB -0.347 38.934 39.000 0.468 0.000 0.987 185 F HN 0.000 nan 8.300 nan 0.000 0.475 186 A N -0.587 122.388 122.820 0.257 0.000 1.972 186 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 186 A C 2.045 179.653 177.584 0.040 0.000 1.169 186 A CA 1.946 54.040 52.037 0.096 0.000 0.635 186 A CB -0.751 18.328 19.000 0.133 0.000 0.810 186 A HN 0.480 nan 8.150 nan 0.000 0.446 187 E N -0.085 120.168 120.200 0.089 0.000 2.190 187 E HA 0.019 4.368 4.350 -0.002 0.000 0.191 187 E C 1.321 177.955 176.600 0.057 0.000 0.978 187 E CA 0.629 57.069 56.400 0.067 0.000 0.839 187 E CB -0.048 29.706 29.700 0.090 0.000 0.787 187 E HN 0.491 nan 8.360 nan 0.000 0.473 188 R N -0.678 119.881 120.500 0.098 0.000 3.311 188 R HA 0.346 4.685 4.340 -0.002 0.000 0.332 188 R C 0.253 176.619 176.300 0.110 0.000 1.317 188 R CA 0.450 56.636 56.100 0.143 0.000 1.192 188 R CB 0.462 30.921 30.300 0.265 0.000 1.454 188 R HN 0.304 nan 8.270 nan 0.000 0.605 189 G N -0.554 108.226 108.800 -0.033 0.000 2.175 189 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.244 189 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.244 189 G C 0.492 175.254 174.900 -0.229 0.000 0.982 189 G CA -0.304 44.741 45.100 -0.092 0.000 0.641 189 G HN 0.588 nan 8.290 nan 0.000 0.527 190 G N 0.195 108.681 108.800 -0.524 0.000 2.599 190 G HA2 0.512 4.471 3.960 -0.002 0.000 0.264 190 G HA3 0.512 4.471 3.960 -0.002 0.000 0.264 190 G C 0.051 174.605 174.900 -0.577 0.000 1.200 190 G CA 0.524 44.882 45.100 -1.238 0.000 0.896 190 G HN 0.767 nan 8.290 nan 0.000 0.536 191 D N -0.255 119.948 120.400 -0.329 0.000 2.739 191 D HA 0.188 4.827 4.640 -0.002 0.000 0.335 191 D C -1.838 174.564 176.300 0.170 0.000 1.216 191 D CA -1.407 52.595 54.000 0.002 0.000 0.808 191 D CB 1.267 42.112 40.800 0.076 0.000 1.121 191 D HN 0.167 nan 8.370 nan 0.000 0.499 192 P HA -0.102 nan 4.420 nan 0.000 0.219 192 P C 0.202 177.596 177.300 0.157 0.000 1.146 192 P CA 0.942 64.228 63.100 0.309 0.000 0.808 192 P CB 0.399 32.301 31.700 0.337 0.000 0.779 193 D N -1.178 119.286 120.400 0.108 0.000 2.340 193 D HA 0.020 4.659 4.640 -0.002 0.000 0.217 193 D C 0.884 177.217 176.300 0.055 0.000 1.081 193 D CA 0.008 54.050 54.000 0.070 0.000 0.842 193 D CB -0.171 40.663 40.800 0.057 0.000 0.934 193 D HN 0.043 nan 8.370 nan 0.000 0.511 194 R N 2.312 122.847 120.500 0.058 0.000 2.421 194 R HA 0.127 4.466 4.340 -0.002 0.000 0.305 194 R C -2.546 173.772 176.300 0.029 0.000 1.039 194 R CA -1.113 55.019 56.100 0.053 0.000 1.003 194 R CB 0.303 30.651 30.300 0.080 0.000 0.959 194 R HN -0.121 nan 8.270 nan 0.000 0.427 195 P HA 0.126 nan 4.420 nan 0.000 0.271 195 P C 0.311 177.636 177.300 0.043 0.000 1.216 195 P CA 0.387 63.511 63.100 0.041 0.000 0.771 195 P CB 0.789 32.522 31.700 0.055 0.000 0.864 196 G N 1.334 110.148 108.800 0.023 0.000 2.176 196 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.232 196 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.232 196 G C 0.114 175.021 174.900 0.012 0.000 0.986 196 G CA -0.372 44.746 45.100 0.030 0.000 0.643 196 G HN 0.536 nan 8.290 nan 0.000 0.522 197 K N 1.011 121.385 120.400 -0.042 0.000 2.295 197 K HA 0.404 4.723 4.320 -0.002 0.000 0.270 197 K C 1.888 178.446 176.600 -0.069 0.000 1.011 197 K CA 0.369 56.618 56.287 -0.063 0.000 0.953 197 K CB 1.141 33.520 32.500 -0.202 0.000 0.956 197 K HN 0.370 nan 8.250 nan 0.000 0.477 198 S N 0.694 116.329 115.700 -0.108 0.000 2.383 198 S HA -0.119 4.350 4.470 -0.002 0.000 0.227 198 S C 0.476 175.028 174.600 -0.081 0.000 1.026 198 S CA 0.924 59.021 58.200 -0.172 0.000 0.981 198 S CB 0.148 63.166 63.200 -0.304 0.000 0.818 198 S HN 0.687 nan 8.310 nan 0.000 0.472 199 D N -0.688 119.690 120.400 -0.036 0.000 2.857 199 D HA 0.249 4.888 4.640 -0.002 0.000 0.227 199 D C 0.257 176.554 176.300 -0.004 0.000 1.192 199 D CA -0.449 53.536 54.000 -0.025 0.000 0.857 199 D CB 1.846 42.623 40.800 -0.038 0.000 1.645 199 D HN 0.105 nan 8.370 nan 0.000 0.482 200 Q N 1.488 121.299 119.800 0.017 0.000 2.234 200 Q HA -0.073 4.266 4.340 -0.002 0.000 0.206 200 Q C 1.579 177.619 176.000 0.068 0.000 0.980 200 Q CA 1.138 56.982 55.803 0.068 0.000 0.869 200 Q CB 0.315 29.108 28.738 0.092 0.000 0.912 200 Q HN 0.504 nan 8.270 nan 0.000 0.436 201 L N 0.802 122.002 121.223 -0.039 0.000 2.591 201 L HA 0.026 4.365 4.340 -0.002 0.000 0.228 201 L C -0.135 176.661 176.870 -0.122 0.000 1.133 201 L CA -0.406 54.300 54.840 -0.224 0.000 0.880 201 L CB 0.063 42.081 42.059 -0.067 0.000 1.033 201 L HN 0.039 nan 8.230 nan 0.000 0.450 202 D N 1.556 121.963 120.400 0.011 0.000 2.488 202 D HA 0.217 4.856 4.640 -0.002 0.000 0.238 202 D C 0.261 176.724 176.300 0.270 0.000 1.138 202 D CA 0.388 54.465 54.000 0.127 0.000 0.873 202 D CB 1.191 42.068 40.800 0.127 0.000 1.183 202 D HN 0.086 nan 8.370 nan 0.000 0.458 203 A N 2.256 125.257 122.820 0.300 0.000 2.317 203 A HA 0.418 4.737 4.320 -0.002 0.000 0.327 203 A C -0.365 177.409 177.584 0.317 0.000 1.178 203 A CA -0.766 51.416 52.037 0.241 0.000 0.817 203 A CB 0.794 19.618 19.000 -0.294 0.000 1.189 203 A HN 0.493 nan 8.150 nan 0.000 0.489 204 L N 2.721 124.062 121.223 0.196 0.000 2.513 204 L HA 0.146 4.485 4.340 -0.002 0.000 0.272 204 L C 0.583 177.366 176.870 -0.145 0.000 1.187 204 L CA 0.599 55.312 54.840 -0.212 0.000 0.895 204 L CB 0.077 42.028 42.059 -0.180 0.000 1.147 204 L HN 0.788 nan 8.230 nan 0.000 0.483 205 L N 5.011 126.102 121.223 -0.219 0.000 2.316 205 L HA 0.172 4.511 4.340 -0.002 0.000 0.207 205 L C 0.012 176.911 176.870 0.047 0.000 1.070 205 L CA 0.032 54.792 54.840 -0.133 0.000 0.820 205 L CB 0.101 42.036 42.059 -0.207 0.000 0.992 205 L HN 0.599 nan 8.230 nan 0.000 0.466 206 W N 0.976 122.128 121.300 -0.245 0.000 3.036 206 W HA 0.310 4.969 4.660 -0.002 0.000 0.337 206 W C -1.034 175.416 176.519 -0.116 0.000 1.055 206 W CA -0.814 56.472 57.345 -0.098 0.000 1.248 206 W CB 1.572 31.049 29.460 0.028 0.000 1.335 206 W HN -0.163 nan 8.180 nan 0.000 0.446 207 R N 4.214 124.498 120.500 -0.359 0.000 2.216 207 R HA 0.515 4.854 4.340 -0.002 0.000 0.332 207 R C 0.289 176.430 176.300 -0.265 0.000 1.056 207 R CA -0.020 55.915 56.100 -0.276 0.000 0.901 207 R CB 0.934 31.075 30.300 -0.267 0.000 1.039 207 R HN 0.456 nan 8.270 nan 0.000 0.456 208 A N 3.809 126.619 122.820 -0.017 0.000 2.520 208 A HA -0.032 4.287 4.320 -0.002 0.000 0.235 208 A C 0.043 177.666 177.584 0.065 0.000 1.065 208 A CA -0.090 52.020 52.037 0.122 0.000 0.764 208 A CB 0.128 19.277 19.000 0.249 0.000 1.002 208 A HN 0.891 nan 8.150 nan 0.000 0.502 209 E N 0.324 120.583 120.200 0.099 0.000 2.558 209 E HA 0.063 4.412 4.350 -0.002 0.000 0.255 209 E C -0.253 176.422 176.600 0.124 0.000 0.968 209 E CA 0.368 56.801 56.400 0.056 0.000 0.939 209 E CB 0.263 30.002 29.700 0.065 0.000 0.921 209 E HN 0.473 nan 8.360 nan 0.000 0.477 210 R N 4.150 124.662 120.500 0.019 0.000 2.664 210 R HA 0.388 4.727 4.340 -0.002 0.000 0.286 210 R C -2.435 173.855 176.300 -0.017 0.000 0.967 210 R CA -2.029 54.098 56.100 0.045 0.000 0.933 210 R CB 1.190 31.418 30.300 -0.121 0.000 1.146 210 R HN 0.410 nan 8.270 nan 0.000 0.468 211 P HA 0.113 nan 4.420 nan 0.000 0.264 211 P C 0.273 177.515 177.300 -0.098 0.000 1.193 211 P CA 0.801 63.880 63.100 -0.035 0.000 0.763 211 P CB 0.735 32.432 31.700 -0.005 0.000 0.810 212 G N 1.752 110.474 108.800 -0.130 0.000 2.195 212 G HA2 -0.210 3.750 3.960 -0.002 0.000 0.246 212 G HA3 -0.210 3.750 3.960 -0.002 0.000 0.246 212 G C -0.039 174.669 174.900 -0.320 0.000 0.984 212 G CA -0.318 44.671 45.100 -0.185 0.000 0.633 212 G HN 0.556 nan 8.290 nan 0.000 0.525 213 E N 1.516 121.510 120.200 -0.343 0.000 2.202 213 E HA 0.490 4.839 4.350 -0.002 0.000 0.272 213 E C -2.156 174.188 176.600 -0.428 0.000 0.951 213 E CA -1.861 54.220 56.400 -0.531 0.000 0.813 213 E CB 1.906 31.338 29.700 -0.447 0.000 1.151 213 E HN 0.207 nan 8.360 nan 0.000 0.398 214 P HA 0.026 nan 4.420 nan 0.000 0.272 214 P C -0.808 176.265 177.300 -0.379 0.000 1.230 214 P CA -0.217 62.644 63.100 -0.399 0.000 0.788 214 P CB 0.963 32.436 31.700 -0.377 0.000 0.949 215 S N -0.126 115.286 115.700 -0.480 0.000 2.596 215 S HA 0.683 5.152 4.470 -0.002 0.000 0.270 215 S C -1.706 172.676 174.600 -0.363 0.000 1.155 215 S CA -0.851 57.198 58.200 -0.251 0.000 0.827 215 S CB 1.476 64.622 63.200 -0.089 0.000 1.130 215 S HN 0.547 nan 8.310 nan 0.000 0.467 216 W N 0.988 122.345 121.300 0.095 0.000 2.950 216 W HA 0.490 5.149 4.660 -0.001 0.000 0.340 216 W C -2.796 173.869 176.519 0.244 0.000 1.139 216 W CA -1.977 55.477 57.345 0.181 0.000 1.188 216 W CB 2.090 31.703 29.460 0.256 0.000 1.426 216 W HN 0.544 nan 8.180 nan 0.000 0.531 217 P HA 0.190 nan 4.420 nan 0.000 0.276 217 P C -0.494 176.842 177.300 0.060 0.000 1.244 217 P CA 0.144 63.351 63.100 0.178 0.000 0.801 217 P CB 1.977 33.730 31.700 0.087 0.000 1.006 218 S N 0.166 115.759 115.700 -0.179 0.000 2.615 218 S HA 0.505 4.974 4.470 -0.002 0.000 0.269 218 S C -2.478 171.760 174.600 -0.604 0.000 1.161 218 S CA -1.073 56.754 58.200 -0.622 0.000 0.817 218 S CB 0.966 63.288 63.200 -1.463 0.000 1.131 218 S HN 0.132 nan 8.310 nan 0.000 0.467 219 P HA 0.140 nan 4.420 nan 0.000 0.230 219 P C 0.431 177.567 177.300 -0.274 0.000 1.158 219 P CA 0.726 63.605 63.100 -0.368 0.000 0.769 219 P CB -0.353 31.215 31.700 -0.220 0.000 0.807 220 F N -2.615 117.232 119.950 -0.172 0.000 2.708 220 F HA 0.712 5.239 4.527 -0.001 0.000 0.300 220 F C 0.762 176.536 175.800 -0.044 0.000 1.118 220 F CA -0.732 57.194 58.000 -0.124 0.000 1.307 220 F CB -0.190 38.704 39.000 -0.177 0.000 0.986 220 F HN -0.055 nan 8.300 nan 0.000 0.522 221 G N 0.972 109.723 108.800 -0.083 0.000 2.587 221 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.686 221 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.686 221 G C -0.855 174.198 174.900 0.256 0.000 1.236 221 G CA -1.429 43.736 45.100 0.107 0.000 0.820 221 G HN 0.394 nan 8.290 nan 0.000 0.645 222 R N 0.277 120.927 120.500 0.249 0.000 2.590 222 R HA 0.533 4.872 4.340 -0.002 0.000 0.274 222 R C 1.031 177.579 176.300 0.414 0.000 1.061 222 R CA 1.124 57.415 56.100 0.319 0.000 1.081 222 R CB 0.863 31.261 30.300 0.162 0.000 0.984 222 R HN 1.690 nan 8.270 nan 0.000 0.448 223 G N 1.180 110.214 108.800 0.390 0.000 2.392 223 G HA2 0.259 4.218 3.960 -0.002 0.000 0.260 223 G HA3 0.259 4.218 3.960 -0.002 0.000 0.260 223 G C -1.653 172.911 174.900 -0.561 0.000 1.226 223 G CA -0.894 44.114 45.100 -0.154 0.000 0.913 223 G HN 0.624 nan 8.290 nan 0.000 0.483 224 R N -0.793 119.016 120.500 -1.152 0.000 2.739 224 R HA 0.678 5.017 4.340 -0.002 0.000 0.271 224 R C -3.302 172.376 176.300 -1.036 0.000 1.010 224 R CA -1.717 53.850 56.100 -0.888 0.000 0.897 224 R CB 1.892 32.113 30.300 -0.133 0.000 1.236 224 R HN 0.363 nan 8.270 nan 0.000 0.466 225 P HA 0.105 nan 4.420 nan 0.000 0.272 225 P C -0.078 177.141 177.300 -0.135 0.000 1.223 225 P CA 0.042 63.038 63.100 -0.172 0.000 0.784 225 P CB 0.708 32.384 31.700 -0.040 0.000 0.923 226 G N 0.604 109.372 108.800 -0.052 0.000 2.606 226 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.252 226 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.252 226 G C 0.128 175.038 174.900 0.016 0.000 1.206 226 G CA -0.378 44.685 45.100 -0.061 0.000 0.861 226 G HN 0.533 nan 8.290 nan 0.000 0.561 227 W N 0.272 121.402 121.300 -0.284 0.000 2.379 227 W HA -0.061 4.599 4.660 -0.001 0.000 0.307 227 W C 2.344 178.857 176.519 -0.010 0.000 1.200 227 W CA 1.747 58.962 57.345 -0.217 0.000 1.297 227 W CB -0.428 28.830 29.460 -0.336 0.000 1.140 227 W HN 0.649 nan 8.180 nan 0.000 0.507 228 H N -0.911 118.227 119.070 0.114 0.000 2.389 228 H HA -0.083 4.472 4.556 -0.002 0.000 0.299 228 H C 2.417 177.758 175.328 0.022 0.000 1.081 228 H CA 1.669 57.671 56.048 -0.077 0.000 1.345 228 H CB -1.425 28.270 29.762 -0.111 0.000 1.393 228 H HN 0.165 nan 8.280 nan 0.000 0.520 229 V N 1.521 121.551 119.914 0.193 0.000 2.626 229 V HA -0.183 3.936 4.120 -0.002 0.000 0.252 229 V C 1.801 177.927 176.094 0.054 0.000 1.067 229 V CA 1.429 63.781 62.300 0.087 0.000 1.081 229 V CB -0.193 31.569 31.823 -0.101 0.000 0.686 229 V HN 0.357 nan 8.190 nan 0.000 0.468 230 E N -0.703 119.555 120.200 0.097 0.000 2.023 230 E HA -0.257 4.092 4.350 -0.002 0.000 0.196 230 E C 2.281 178.951 176.600 0.117 0.000 1.003 230 E CA 1.965 58.433 56.400 0.113 0.000 0.809 230 E CB -0.370 29.433 29.700 0.171 0.000 0.755 230 E HN 0.670 nan 8.360 nan 0.000 0.449 231 C N 0.231 119.620 119.300 0.149 0.000 2.440 231 C HA -0.073 4.386 4.460 -0.002 0.000 0.278 231 C C 3.046 177.933 174.990 -0.171 0.000 1.295 231 C CA 0.680 59.755 59.018 0.095 0.000 1.738 231 C CB -0.743 27.143 27.740 0.244 0.000 1.987 231 C HN 0.441 nan 8.230 nan 0.000 0.492 232 S N 0.551 116.150 115.700 -0.168 0.000 2.356 232 S HA -0.135 4.334 4.470 -0.002 0.000 0.223 232 S C 2.075 176.597 174.600 -0.130 0.000 1.032 232 S CA 1.649 59.688 58.200 -0.268 0.000 1.005 232 S CB -0.293 62.758 63.200 -0.247 0.000 0.867 232 S HN 0.631 nan 8.310 nan 0.000 0.449 233 A N 1.005 123.791 122.820 -0.056 0.000 1.898 233 A HA 0.065 4.384 4.320 -0.002 0.000 0.216 233 A C 2.083 179.676 177.584 0.016 0.000 1.181 233 A CA 1.260 53.289 52.037 -0.012 0.000 0.620 233 A CB -0.663 18.339 19.000 0.004 0.000 0.819 233 A HN 0.603 nan 8.150 nan 0.000 0.442 234 I N -0.215 120.374 120.570 0.033 0.000 2.226 234 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 234 I C 2.965 179.135 176.117 0.088 0.000 1.100 234 I CA 1.046 62.405 61.300 0.099 0.000 1.374 234 I CB -0.330 37.799 38.000 0.215 0.000 1.057 234 I HN 0.348 nan 8.210 nan 0.000 0.413 235 A N 0.831 123.606 122.820 -0.075 0.000 1.902 235 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 235 A C 2.316 179.940 177.584 0.067 0.000 1.181 235 A CA 1.371 53.365 52.037 -0.073 0.000 0.623 235 A CB -0.810 18.034 19.000 -0.259 0.000 0.818 235 A HN 0.375 nan 8.150 nan 0.000 0.443 236 L N -0.175 121.102 121.223 0.090 0.000 2.093 236 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 236 L C 2.894 179.801 176.870 0.061 0.000 1.085 236 L CA 1.816 56.715 54.840 0.098 0.000 0.755 236 L CB -0.559 41.547 42.059 0.079 0.000 0.904 236 L HN 0.686 nan 8.230 nan 0.000 0.435 237 T N -4.254 110.332 114.554 0.054 0.000 3.054 237 T HA -0.022 4.328 4.350 -0.002 0.000 0.259 237 T C 1.932 176.663 174.700 0.052 0.000 1.092 237 T CA 0.197 62.325 62.100 0.046 0.000 1.121 237 T CB 0.104 68.997 68.868 0.041 0.000 0.912 237 T HN 0.052 nan 8.240 nan 0.000 0.489 238 R N 0.347 120.889 120.500 0.071 0.000 2.128 238 R HA 0.527 4.866 4.340 -0.002 0.000 0.211 238 R C 2.041 178.375 176.300 0.058 0.000 1.067 238 R CA 0.629 56.775 56.100 0.076 0.000 1.010 238 R CB -0.320 30.051 30.300 0.119 0.000 0.922 238 R HN 0.453 nan 8.270 nan 0.000 0.457 239 I N -1.750 118.853 120.570 0.056 0.000 3.565 239 I HA 0.295 4.464 4.170 -0.002 0.000 0.287 239 I C 0.928 177.046 176.117 0.002 0.000 1.193 239 I CA 0.488 61.802 61.300 0.023 0.000 1.402 239 I CB 0.270 38.283 38.000 0.021 0.000 1.284 239 I HN 0.307 nan 8.210 nan 0.000 0.454 240 G N 1.493 110.305 108.800 0.019 0.000 2.545 240 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.216 240 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.216 240 G C 0.686 175.593 174.900 0.012 0.000 1.314 240 G CA 0.192 45.304 45.100 0.021 0.000 0.906 240 G HN 0.265 nan 8.290 nan 0.000 0.563 241 T N -1.589 112.971 114.554 0.010 0.000 2.995 241 T HA 0.322 4.671 4.350 -0.002 0.000 0.269 241 T C 1.774 176.447 174.700 -0.045 0.000 1.091 241 T CA 1.731 63.836 62.100 0.008 0.000 1.128 241 T CB -0.061 68.820 68.868 0.021 0.000 0.891 241 T HN 1.998 nan 8.240 nan 0.000 0.492 242 G N 2.063 110.828 108.800 -0.059 0.000 3.209 242 G HA2 0.488 4.447 3.960 -0.002 0.000 0.274 242 G HA3 0.488 4.447 3.960 -0.002 0.000 0.274 242 G C -0.557 174.268 174.900 -0.124 0.000 0.850 242 G CA -0.582 44.467 45.100 -0.085 0.000 1.907 242 G HN 0.472 nan 8.290 nan 0.000 0.591 243 L N 0.808 121.924 121.223 -0.178 0.000 2.265 243 L HA 0.455 4.794 4.340 -0.002 0.000 0.289 243 L C 0.495 177.235 176.870 -0.217 0.000 1.033 243 L CA -0.537 54.161 54.840 -0.236 0.000 0.814 243 L CB 1.135 42.930 42.059 -0.439 0.000 1.203 243 L HN 0.220 nan 8.230 nan 0.000 0.423 244 D N 4.719 125.033 120.400 -0.143 0.000 2.120 244 D HA 0.093 4.732 4.640 -0.002 0.000 0.202 244 D C 0.242 176.521 176.300 -0.034 0.000 0.972 244 D CA 1.633 55.590 54.000 -0.072 0.000 0.837 244 D CB 0.519 41.279 40.800 -0.067 0.000 0.989 244 D HN 0.400 nan 8.370 nan 0.000 0.469 245 I N 0.754 121.310 120.570 -0.023 0.000 2.499 245 I HA 0.124 4.293 4.170 -0.002 0.000 0.288 245 I C -0.734 175.293 176.117 -0.151 0.000 1.048 245 I CA -0.817 60.453 61.300 -0.050 0.000 1.062 245 I CB 2.419 40.454 38.000 0.057 0.000 1.238 245 I HN -0.269 nan 8.210 nan 0.000 0.426 246 Q N 4.858 124.492 119.800 -0.276 0.000 2.314 246 Q HA 0.711 5.050 4.340 -0.002 0.000 0.259 246 Q C -0.685 175.198 176.000 -0.194 0.000 0.951 246 Q CA -0.336 55.331 55.803 -0.228 0.000 0.909 246 Q CB 1.908 30.468 28.738 -0.298 0.000 1.236 246 Q HN 0.779 nan 8.270 nan 0.000 0.444 247 G N 1.100 109.772 108.800 -0.213 0.000 2.569 247 G HA2 0.874 4.833 3.960 -0.002 0.000 0.300 247 G HA3 0.874 4.833 3.960 -0.002 0.000 0.300 247 G C -0.798 174.114 174.900 0.019 0.000 1.269 247 G CA -0.419 44.505 45.100 -0.293 0.000 0.959 247 G HN 0.976 nan 8.290 nan 0.000 0.478 248 G N -1.483 107.519 108.800 0.337 0.000 2.323 248 G HA2 0.589 4.548 3.960 -0.002 0.000 0.291 248 G HA3 0.589 4.548 3.960 -0.002 0.000 0.291 248 G C -0.064 175.155 174.900 0.532 0.000 1.278 248 G CA 0.154 45.523 45.100 0.449 0.000 0.860 248 G HN 1.325 nan 8.290 nan 0.000 0.504 249 G N -0.587 108.446 108.800 0.388 0.000 2.569 249 G HA2 0.445 4.404 3.960 -0.002 0.000 0.249 249 G HA3 0.445 4.404 3.960 -0.002 0.000 0.249 249 G C 1.183 176.283 174.900 0.334 0.000 1.216 249 G CA 0.864 46.157 45.100 0.321 0.000 0.845 249 G HN 1.035 nan 8.290 nan 0.000 0.568 250 S N 0.262 116.113 115.700 0.251 0.000 2.442 250 S HA -0.139 4.330 4.470 -0.002 0.000 0.236 250 S C 2.115 176.764 174.600 0.080 0.000 1.007 250 S CA 1.410 59.693 58.200 0.138 0.000 0.965 250 S CB -0.163 63.109 63.200 0.119 0.000 0.773 250 S HN 0.847 nan 8.310 nan 0.000 0.504 251 D N 1.536 122.013 120.400 0.128 0.000 2.309 251 D HA -0.124 4.515 4.640 -0.002 0.000 0.212 251 D C 1.428 177.804 176.300 0.125 0.000 0.968 251 D CA 0.698 54.782 54.000 0.141 0.000 0.882 251 D CB -0.365 40.531 40.800 0.161 0.000 0.918 251 D HN 0.400 nan 8.370 nan 0.000 0.503 252 L N 0.037 121.291 121.223 0.051 0.000 2.558 252 L HA 0.150 4.489 4.340 -0.002 0.000 0.225 252 L C 2.451 179.142 176.870 -0.298 0.000 1.128 252 L CA -0.144 54.616 54.840 -0.133 0.000 0.868 252 L CB -0.150 41.724 42.059 -0.308 0.000 1.006 252 L HN -0.096 nan 8.230 nan 0.000 0.454 253 I N -0.522 119.902 120.570 -0.243 0.000 2.151 253 I HA -0.256 3.913 4.170 -0.002 0.000 0.243 253 I C 0.606 176.647 176.117 -0.127 0.000 1.080 253 I CA 1.711 62.823 61.300 -0.314 0.000 1.339 253 I CB 0.072 37.830 38.000 -0.402 0.000 1.039 253 I HN 0.105 nan 8.210 nan 0.000 0.409 254 F N 0.754 120.662 119.950 -0.071 0.000 2.588 254 F HA 0.342 4.868 4.527 -0.002 0.000 0.314 254 F C -2.203 173.712 175.800 0.191 0.000 1.134 254 F CA -1.865 56.144 58.000 0.016 0.000 0.961 254 F CB 1.746 40.801 39.000 0.092 0.000 1.239 254 F HN -0.302 nan 8.300 nan 0.000 0.448 255 P HA -0.069 nan 4.420 nan 0.000 0.226 255 P C 1.197 178.092 177.300 -0.675 0.000 1.161 255 P CA 1.255 63.702 63.100 -1.089 0.000 0.804 255 P CB 0.136 31.706 31.700 -0.216 0.000 0.829 256 H N 0.678 119.409 119.070 -0.564 0.000 2.267 256 H HA -0.148 4.407 4.556 -0.001 0.000 0.297 256 H C 2.046 177.130 175.328 -0.406 0.000 1.080 256 H CA 2.080 57.711 56.048 -0.695 0.000 1.278 256 H CB -0.990 28.308 29.762 -0.773 0.000 1.365 256 H HN 0.251 nan 8.280 nan 0.000 0.489 257 H N -1.241 117.605 119.070 -0.374 0.000 2.428 257 H HA -0.066 4.489 4.556 -0.002 0.000 0.296 257 H C 2.139 177.209 175.328 -0.430 0.000 1.062 257 H CA 0.610 56.472 56.048 -0.310 0.000 1.350 257 H CB 0.379 30.142 29.762 0.001 0.000 1.403 257 H HN 0.394 nan 8.280 nan 0.000 0.533 258 E N 0.741 120.698 120.200 -0.405 0.000 2.038 258 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 258 E C 1.482 177.738 176.600 -0.574 0.000 1.000 258 E CA 1.426 57.479 56.400 -0.578 0.000 0.803 258 E CB -0.168 29.167 29.700 -0.607 0.000 0.750 258 E HN 0.457 nan 8.360 nan 0.000 0.448 259 Y N 0.004 119.979 120.300 -0.542 0.000 2.263 259 Y HA -0.053 4.496 4.550 -0.002 0.000 0.292 259 Y C 2.646 177.923 175.900 -1.039 0.000 1.130 259 Y CA 1.247 58.929 58.100 -0.697 0.000 1.179 259 Y CB -0.381 37.630 38.460 -0.749 0.000 0.998 259 Y HN 0.003 nan 8.280 nan 0.000 0.532 260 S N -0.003 115.306 115.700 -0.652 0.000 2.359 260 S HA -0.264 4.205 4.470 -0.002 0.000 0.224 260 S C 2.366 176.490 174.600 -0.793 0.000 1.035 260 S CA 1.168 58.976 58.200 -0.652 0.000 1.018 260 S CB -0.723 62.140 63.200 -0.562 0.000 0.876 260 S HN 0.526 nan 8.310 nan 0.000 0.448 261 A N 1.590 124.072 122.820 -0.563 0.000 1.877 261 A HA 0.089 4.408 4.320 -0.002 0.000 0.216 261 A C 2.373 179.818 177.584 -0.231 0.000 1.186 261 A CA 1.772 53.594 52.037 -0.357 0.000 0.620 261 A CB -1.134 17.893 19.000 0.045 0.000 0.822 261 A HN 0.525 nan 8.150 nan 0.000 0.443 262 A N -0.664 122.033 122.820 -0.205 0.000 1.902 262 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 262 A C 1.878 179.415 177.584 -0.078 0.000 1.181 262 A CA 1.654 53.706 52.037 0.025 0.000 0.623 262 A CB -1.039 18.138 19.000 0.296 0.000 0.818 262 A HN 0.772 nan 8.150 nan 0.000 0.443 263 H N -0.636 118.140 119.070 -0.491 0.000 2.319 263 H HA -0.057 4.498 4.556 -0.002 0.000 0.299 263 H C 2.519 177.701 175.328 -0.243 0.000 1.092 263 H CA 0.903 56.623 56.048 -0.547 0.000 1.302 263 H CB -0.005 29.425 29.762 -0.554 0.000 1.373 263 H HN 0.567 nan 8.280 nan 0.000 0.497 264 A N 1.176 123.876 122.820 -0.201 0.000 1.898 264 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 264 A C 2.086 179.682 177.584 0.019 0.000 1.181 264 A CA 1.592 53.540 52.037 -0.149 0.000 0.620 264 A CB -0.273 18.479 19.000 -0.414 0.000 0.819 264 A HN 0.430 nan 8.150 nan 0.000 0.442 265 E N -0.508 119.726 120.200 0.057 0.000 2.150 265 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 265 E C 2.223 178.900 176.600 0.129 0.000 0.985 265 E CA 1.095 57.569 56.400 0.123 0.000 0.814 265 E CB -0.134 29.661 29.700 0.158 0.000 0.752 265 E HN 0.579 nan 8.360 nan 0.000 0.466 266 S N 0.077 115.879 115.700 0.171 0.000 2.355 266 S HA -0.123 4.346 4.470 -0.002 0.000 0.222 266 S C 2.098 176.779 174.600 0.135 0.000 1.031 266 S CA 0.915 59.236 58.200 0.202 0.000 0.993 266 S CB -0.106 63.325 63.200 0.384 0.000 0.859 266 S HN 0.084 nan 8.310 nan 0.000 0.453 267 V N 1.733 121.711 119.914 0.108 0.000 2.427 267 V HA -0.102 4.017 4.120 -0.002 0.000 0.248 267 V C 2.796 178.926 176.094 0.060 0.000 1.051 267 V CA 2.114 64.456 62.300 0.069 0.000 1.048 267 V CB -1.038 30.809 31.823 0.041 0.000 0.666 267 V HN 0.873 nan 8.190 nan 0.000 0.456 268 T N -3.617 110.977 114.554 0.066 0.000 3.037 268 T HA 0.272 4.622 4.350 -0.002 0.000 0.252 268 T C 1.661 176.395 174.700 0.056 0.000 1.073 268 T CA 1.046 63.182 62.100 0.061 0.000 1.091 268 T CB 0.659 69.572 68.868 0.074 0.000 0.935 268 T HN 0.913 nan 8.240 nan 0.000 0.488 269 G N 1.419 110.257 108.800 0.064 0.000 2.184 269 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.264 269 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.264 269 G C -0.075 174.853 174.900 0.047 0.000 0.975 269 G CA 0.161 45.293 45.100 0.053 0.000 0.642 269 G HN 0.611 nan 8.290 nan 0.000 0.536 270 E N -0.068 120.167 120.200 0.059 0.000 2.398 270 E HA 0.265 4.614 4.350 -0.002 0.000 0.263 270 E C 1.568 178.197 176.600 0.048 0.000 1.046 270 E CA -0.303 56.129 56.400 0.053 0.000 0.908 270 E CB 0.456 30.201 29.700 0.074 0.000 0.963 270 E HN 0.498 nan 8.360 nan 0.000 0.431 271 R N 1.327 121.835 120.500 0.013 0.000 2.090 271 R HA -0.001 4.338 4.340 -0.002 0.000 0.228 271 R C 0.743 177.013 176.300 -0.051 0.000 1.110 271 R CA 0.973 57.051 56.100 -0.037 0.000 0.973 271 R CB 0.202 30.462 30.300 -0.067 0.000 0.869 271 R HN 0.216 nan 8.270 nan 0.000 0.440 272 R N -0.177 120.343 120.500 0.034 0.000 2.538 272 R HA 0.102 4.441 4.340 -0.002 0.000 0.292 272 R C -0.246 176.192 176.300 0.229 0.000 1.008 272 R CA -0.417 55.770 56.100 0.145 0.000 0.896 272 R CB 1.310 31.670 30.300 0.100 0.000 1.187 272 R HN -0.039 nan 8.270 nan 0.000 0.440 273 F N 2.609 122.670 119.950 0.186 0.000 2.075 273 F HA 0.080 4.605 4.527 -0.002 0.000 0.297 273 F C 0.439 176.236 175.800 -0.005 0.000 1.113 273 F CA 1.354 59.415 58.000 0.101 0.000 1.218 273 F CB 0.201 39.287 39.000 0.144 0.000 0.984 273 F HN 0.491 nan 8.300 nan 0.000 0.472 274 A N -0.229 122.415 122.820 -0.293 0.000 2.350 274 A HA 0.537 4.856 4.320 -0.002 0.000 0.324 274 A C 0.938 178.273 177.584 -0.416 0.000 1.118 274 A CA -0.698 50.954 52.037 -0.641 0.000 0.783 274 A CB 1.052 19.411 19.000 -1.069 0.000 1.236 274 A HN 0.361 nan 8.150 nan 0.000 0.457 275 R N -0.220 120.124 120.500 -0.259 0.000 2.115 275 R HA -0.018 4.321 4.340 -0.002 0.000 0.230 275 R C -0.315 175.927 176.300 -0.096 0.000 1.111 275 R CA 1.209 57.250 56.100 -0.099 0.000 0.976 275 R CB -0.090 30.206 30.300 -0.007 0.000 0.870 275 R HN 0.788 nan 8.270 nan 0.000 0.445 276 H N -1.581 117.333 119.070 -0.261 0.000 2.679 276 H HA 0.277 4.833 4.556 -0.001 0.000 0.360 276 H C -1.506 173.600 175.328 -0.371 0.000 1.105 276 H CA -0.625 55.317 56.048 -0.176 0.000 1.196 276 H CB 1.114 30.844 29.762 -0.054 0.000 1.636 276 H HN -0.077 nan 8.280 nan 0.000 0.531 277 Y N 2.275 122.614 120.300 0.065 0.000 2.342 277 Y HA 0.455 5.003 4.550 -0.002 0.000 0.338 277 Y C -0.453 175.450 175.900 0.005 0.000 0.965 277 Y CA -0.771 57.331 58.100 0.002 0.000 1.159 277 Y CB 1.108 39.614 38.460 0.077 0.000 1.157 277 Y HN 0.267 nan 8.280 nan 0.000 0.486 278 V N 4.682 124.599 119.914 0.005 0.000 2.409 278 V HA 0.373 4.492 4.120 -0.002 0.000 0.291 278 V C -0.508 175.645 176.094 0.098 0.000 1.020 278 V CA -0.823 61.589 62.300 0.187 0.000 0.848 278 V CB 0.886 32.904 31.823 0.324 0.000 0.990 278 V HN 0.711 nan 8.190 nan 0.000 0.430 279 H N 2.154 121.541 119.070 0.529 0.000 2.589 279 H HA 0.495 5.049 4.556 -0.002 0.000 0.351 279 H C -0.008 175.537 175.328 0.363 0.000 1.074 279 H CA -0.492 55.825 56.048 0.449 0.000 1.203 279 H CB 2.385 32.358 29.762 0.351 0.000 1.558 279 H HN 0.699 nan 8.280 nan 0.000 0.522 280 T N 0.099 114.910 114.554 0.428 0.000 2.918 280 T HA 0.457 4.806 4.350 -0.002 0.000 0.283 280 T C 1.043 175.841 174.700 0.163 0.000 1.001 280 T CA -0.817 61.450 62.100 0.279 0.000 1.041 280 T CB 1.497 70.495 68.868 0.217 0.000 1.028 280 T HN 0.602 nan 8.240 nan 0.000 0.511 281 G N 1.913 110.748 108.800 0.058 0.000 2.636 281 G HA2 0.468 4.427 3.960 -0.002 0.000 0.246 281 G HA3 0.468 4.427 3.960 -0.002 0.000 0.246 281 G C -0.018 174.901 174.900 0.031 0.000 1.216 281 G CA -0.876 44.231 45.100 0.013 0.000 0.854 281 G HN 0.663 nan 8.290 nan 0.000 0.572 282 M N 1.093 120.695 119.600 0.003 0.000 2.188 282 M HA 0.301 4.780 4.480 -0.002 0.000 0.357 282 M C -0.168 176.109 176.300 -0.039 0.000 1.204 282 M CA -0.780 54.523 55.300 0.005 0.000 1.095 282 M CB 1.189 33.796 32.600 0.010 0.000 1.604 282 M HN 0.150 nan 8.290 nan 0.000 0.464 283 I N 2.200 122.762 120.570 -0.014 0.000 2.396 283 I HA 0.593 4.762 4.170 -0.002 0.000 0.292 283 I C 0.838 176.956 176.117 0.000 0.000 0.999 283 I CA -0.104 61.191 61.300 -0.008 0.000 1.310 283 I CB 0.677 38.688 38.000 0.018 0.000 1.404 283 I HN 0.732 nan 8.210 nan 0.000 0.496 299 L N 4.777 125.983 121.223 -0.028 0.000 2.349 299 L HA 0.342 4.681 4.340 -0.002 0.000 0.275 299 L C 1.410 178.242 176.870 -0.062 0.000 1.115 299 L CA -0.284 54.549 54.840 -0.012 0.000 0.820 299 L CB 1.364 43.426 42.059 0.005 0.000 1.135 299 L HN 0.638 nan 8.230 nan 0.000 0.445 300 V N 1.668 121.540 119.914 -0.069 0.000 2.282 300 V HA -0.319 3.800 4.120 -0.002 0.000 0.249 300 V C 2.393 178.437 176.094 -0.083 0.000 1.057 300 V CA 2.448 64.685 62.300 -0.105 0.000 1.032 300 V CB -0.650 31.110 31.823 -0.105 0.000 0.645 300 V HN 1.071 nan 8.190 nan 0.000 0.447 301 S N -0.552 115.111 115.700 -0.061 0.000 2.399 301 S HA -0.306 4.163 4.470 -0.002 0.000 0.231 301 S C 1.886 176.464 174.600 -0.037 0.000 1.022 301 S CA 1.674 59.843 58.200 -0.052 0.000 0.983 301 S CB -0.485 62.689 63.200 -0.043 0.000 0.803 301 S HN 0.696 nan 8.310 nan 0.000 0.480 302 Q N 0.956 120.738 119.800 -0.030 0.000 2.020 302 Q HA 0.060 4.399 4.340 -0.002 0.000 0.202 302 Q C 2.328 178.319 176.000 -0.015 0.000 0.982 302 Q CA 1.598 57.390 55.803 -0.017 0.000 0.838 302 Q CB -0.454 28.279 28.738 -0.009 0.000 0.899 302 Q HN 0.538 nan 8.270 nan 0.000 0.423 303 L N 0.232 121.439 121.223 -0.026 0.000 2.042 303 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 303 L C 2.531 179.393 176.870 -0.015 0.000 1.076 303 L CA 1.309 56.142 54.840 -0.012 0.000 0.749 303 L CB -0.427 41.612 42.059 -0.034 0.000 0.893 303 L HN 0.206 nan 8.230 nan 0.000 0.432 304 R N -0.041 120.439 120.500 -0.034 0.000 2.073 304 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 304 R C 2.412 178.699 176.300 -0.022 0.000 1.134 304 R CA 1.365 57.445 56.100 -0.034 0.000 0.952 304 R CB -0.567 29.702 30.300 -0.052 0.000 0.850 304 R HN 0.348 nan 8.270 nan 0.000 0.433 305 A N 1.251 124.059 122.820 -0.020 0.000 1.972 305 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 305 A C 1.859 179.439 177.584 -0.006 0.000 1.169 305 A CA 1.204 53.233 52.037 -0.013 0.000 0.635 305 A CB -0.301 18.692 19.000 -0.012 0.000 0.810 305 A HN 0.359 nan 8.150 nan 0.000 0.446 306 Q N -1.621 118.178 119.800 -0.001 0.000 2.482 306 Q HA 0.211 4.550 4.340 -0.002 0.000 0.209 306 Q C 1.119 177.123 176.000 0.006 0.000 0.961 306 Q CA 0.371 56.178 55.803 0.006 0.000 0.945 306 Q CB -0.042 28.705 28.738 0.016 0.000 1.012 306 Q HN 0.892 nan 8.270 nan 0.000 0.515 307 G N 0.411 109.212 108.800 0.001 0.000 2.143 307 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.249 307 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.249 307 G C 0.176 175.079 174.900 0.004 0.000 0.981 307 G CA 0.031 45.131 45.100 0.001 0.000 0.665 307 G HN 0.221 nan 8.290 nan 0.000 0.528 308 V N 1.444 121.363 119.914 0.009 0.000 2.585 308 V HA 0.236 4.355 4.120 -0.002 0.000 0.296 308 V C 0.881 176.977 176.094 0.004 0.000 1.035 308 V CA -0.267 62.044 62.300 0.018 0.000 1.084 308 V CB 1.435 33.283 31.823 0.041 0.000 0.953 308 V HN 0.395 nan 8.190 nan 0.000 0.483 309 D N 6.783 127.186 120.400 0.005 0.000 2.371 309 D HA 0.119 4.758 4.640 -0.002 0.000 0.256 309 D C -1.519 174.774 176.300 -0.012 0.000 1.193 309 D CA -1.673 52.325 54.000 -0.004 0.000 0.881 309 D CB 1.921 42.720 40.800 -0.002 0.000 1.143 309 D HN 0.254 nan 8.370 nan 0.000 0.473 310 P HA -0.105 nan 4.420 nan 0.000 0.218 310 P C 1.250 178.524 177.300 -0.045 0.000 1.146 310 P CA 0.829 63.901 63.100 -0.046 0.000 0.813 310 P CB 0.329 31.996 31.700 -0.055 0.000 0.778 311 S N -0.752 114.934 115.700 -0.023 0.000 2.402 311 S HA -0.099 4.370 4.470 -0.002 0.000 0.229 311 S C 1.994 176.570 174.600 -0.039 0.000 1.021 311 S CA 1.194 59.384 58.200 -0.017 0.000 0.974 311 S CB -0.832 62.376 63.200 0.013 0.000 0.800 311 S HN 0.167 nan 8.310 nan 0.000 0.484 312 A N 1.468 124.271 122.820 -0.028 0.000 1.930 312 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 312 A C 1.995 179.602 177.584 0.038 0.000 1.175 312 A CA 0.943 52.971 52.037 -0.016 0.000 0.627 312 A CB -0.603 18.401 19.000 0.006 0.000 0.815 312 A HN 0.489 nan 8.150 nan 0.000 0.443 313 I N -0.847 119.738 120.570 0.025 0.000 2.179 313 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 313 I C 2.782 178.837 176.117 -0.103 0.000 1.088 313 I CA 1.430 62.733 61.300 0.005 0.000 1.357 313 I CB -0.461 37.467 38.000 -0.121 0.000 1.051 313 I HN 0.307 nan 8.210 nan 0.000 0.409 314 R N 0.785 121.166 120.500 -0.199 0.000 2.097 314 R HA -0.199 4.140 4.340 -0.002 0.000 0.236 314 R C 2.371 178.403 176.300 -0.446 0.000 1.135 314 R CA 1.626 57.458 56.100 -0.447 0.000 0.934 314 R CB -0.696 29.437 30.300 -0.279 0.000 0.846 314 R HN 0.335 nan 8.270 nan 0.000 0.431 315 L N -0.373 120.759 121.223 -0.151 0.000 2.079 315 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 315 L C 2.587 179.455 176.870 -0.004 0.000 1.081 315 L CA 1.380 56.191 54.840 -0.049 0.000 0.752 315 L CB -0.777 41.188 42.059 -0.157 0.000 0.896 315 L HN 0.444 nan 8.230 nan 0.000 0.433 316 G N 0.056 108.877 108.800 0.036 0.000 2.421 316 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.216 316 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.216 316 G C 1.585 176.605 174.900 0.199 0.000 1.171 316 G CA 0.502 45.680 45.100 0.131 0.000 0.775 316 G HN 0.257 nan 8.290 nan 0.000 0.543 317 L N -0.574 120.734 121.223 0.143 0.000 2.217 317 L HA 0.127 4.466 4.340 -0.002 0.000 0.211 317 L C 2.236 179.179 176.870 0.122 0.000 1.107 317 L CA 0.237 55.123 54.840 0.077 0.000 0.783 317 L CB -0.224 41.781 42.059 -0.091 0.000 0.919 317 L HN 0.066 nan 8.230 nan 0.000 0.442 318 F N -0.200 119.797 119.950 0.079 0.000 2.780 318 F HA -0.038 4.488 4.527 -0.002 0.000 0.299 318 F C 2.714 178.550 175.800 0.060 0.000 1.146 318 F CA 0.444 58.480 58.000 0.059 0.000 1.428 318 F CB -1.036 38.000 39.000 0.059 0.000 1.115 318 F HN 0.124 nan 8.300 nan 0.000 0.583 319 S N -1.036 114.792 115.700 0.214 0.000 2.447 319 S HA 0.098 4.567 4.470 -0.002 0.000 0.233 319 S C 1.348 176.014 174.600 0.111 0.000 1.006 319 S CA 0.517 58.793 58.200 0.128 0.000 0.957 319 S CB -0.672 62.562 63.200 0.057 0.000 0.773 319 S HN 0.190 nan 8.310 nan 0.000 0.507 320 G N -0.143 108.733 108.800 0.126 0.000 2.441 320 G HA2 0.523 4.482 3.960 -0.002 0.000 0.334 320 G HA3 0.523 4.482 3.960 -0.002 0.000 0.334 320 G C -1.121 173.866 174.900 0.146 0.000 1.161 320 G CA -0.888 44.277 45.100 0.109 0.000 0.935 320 G HN 0.439 nan 8.290 nan 0.000 0.488 321 H N -0.354 118.732 119.070 0.027 0.000 2.732 321 H HA 0.136 4.691 4.556 -0.002 0.000 0.351 321 H C 1.396 176.727 175.328 0.006 0.000 1.090 321 H CA 0.046 56.105 56.048 0.018 0.000 1.431 321 H CB 0.666 30.391 29.762 -0.063 0.000 1.447 321 H HN 0.530 nan 8.280 nan 0.000 0.582 322 Y N 2.720 122.670 120.300 -0.583 0.000 2.333 322 Y HA -0.093 4.455 4.550 -0.002 0.000 0.290 322 Y C 1.652 177.426 175.900 -0.210 0.000 1.144 322 Y CA 1.072 58.974 58.100 -0.330 0.000 1.228 322 Y CB -0.207 38.030 38.460 -0.370 0.000 0.985 322 Y HN 0.489 nan 8.280 nan 0.000 0.542 323 R N 0.586 120.549 120.500 -0.895 0.000 2.276 323 R HA 0.057 4.396 4.340 -0.002 0.000 0.196 323 R C 0.036 176.210 176.300 -0.210 0.000 0.961 323 R CA 0.137 55.903 56.100 -0.557 0.000 1.024 323 R CB 0.061 29.986 30.300 -0.625 0.000 0.940 323 R HN 0.273 nan 8.270 nan 0.000 0.480 324 E N 1.655 121.783 120.200 -0.120 0.000 2.313 324 E HA 0.039 4.388 4.350 -0.002 0.000 0.276 324 E C -0.656 175.892 176.600 -0.087 0.000 1.031 324 E CA 0.020 56.373 56.400 -0.079 0.000 0.857 324 E CB 0.750 30.429 29.700 -0.035 0.000 1.040 324 E HN 0.048 nan 8.360 nan 0.000 0.408 325 D N 2.870 123.202 120.400 -0.112 0.000 2.350 325 D HA 0.169 4.808 4.640 -0.002 0.000 0.249 325 D C 0.615 176.773 176.300 -0.236 0.000 1.119 325 D CA 0.185 54.089 54.000 -0.160 0.000 0.886 325 D CB 1.011 41.699 40.800 -0.186 0.000 1.195 325 D HN 0.350 nan 8.370 nan 0.000 0.437 326 R N 0.318 120.660 120.500 -0.263 0.000 2.710 326 R HA 0.497 4.836 4.340 -0.002 0.000 0.270 326 R C -1.438 174.700 176.300 -0.271 0.000 1.021 326 R CA -0.823 55.108 56.100 -0.281 0.000 0.889 326 R CB 0.596 30.849 30.300 -0.078 0.000 1.243 326 R HN 0.050 nan 8.270 nan 0.000 0.464 327 F N 1.051 121.034 119.950 0.055 0.000 2.421 327 F HA 0.380 4.906 4.527 -0.001 0.000 0.337 327 F C 0.358 176.225 175.800 0.113 0.000 1.105 327 F CA -0.746 57.297 58.000 0.071 0.000 1.049 327 F CB 1.137 40.154 39.000 0.029 0.000 1.139 327 F HN 0.353 nan 8.300 nan 0.000 0.479 328 W N 4.038 125.441 121.300 0.171 0.000 2.261 328 W HA 0.513 5.172 4.660 -0.002 0.000 0.323 328 W C -0.689 175.869 176.519 0.064 0.000 1.243 328 W CA -0.288 57.104 57.345 0.077 0.000 1.210 328 W CB 1.589 31.071 29.460 0.036 0.000 1.149 328 W HN 0.631 nan 8.180 nan 0.000 0.562 329 S N 3.297 118.643 115.700 -0.591 0.000 2.615 329 S HA 0.234 4.703 4.470 -0.002 0.000 0.269 329 S C 0.275 174.527 174.600 -0.579 0.000 1.161 329 S CA -0.885 57.086 58.200 -0.382 0.000 0.817 329 S CB 1.483 64.563 63.200 -0.200 0.000 1.131 329 S HN 0.584 nan 8.310 nan 0.000 0.467 330 N N 1.115 119.646 118.700 -0.283 0.000 2.205 330 N HA -0.097 4.642 4.740 -0.002 0.000 0.186 330 N C 1.339 176.701 175.510 -0.245 0.000 1.015 330 N CA 1.496 54.413 53.050 -0.223 0.000 0.862 330 N CB -0.354 38.072 38.487 -0.101 0.000 0.986 330 N HN 0.731 nan 8.380 nan 0.000 0.429 331 E N 0.390 120.453 120.200 -0.229 0.000 2.077 331 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 331 E C 1.977 178.424 176.600 -0.255 0.000 0.989 331 E CA 0.810 57.095 56.400 -0.193 0.000 0.800 331 E CB 0.072 29.686 29.700 -0.142 0.000 0.746 331 E HN 0.080 nan 8.360 nan 0.000 0.452 332 V N 1.380 121.060 119.914 -0.389 0.000 2.343 332 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 332 V C 2.287 178.072 176.094 -0.516 0.000 1.051 332 V CA 1.305 63.324 62.300 -0.469 0.000 1.036 332 V CB -0.379 31.054 31.823 -0.649 0.000 0.654 332 V HN 0.222 nan 8.190 nan 0.000 0.451 333 L N 0.433 121.268 121.223 -0.647 0.000 2.017 333 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 333 L C 2.154 178.915 176.870 -0.182 0.000 1.073 333 L CA 2.066 56.688 54.840 -0.364 0.000 0.745 333 L CB -1.012 40.926 42.059 -0.202 0.000 0.894 333 L HN 0.312 nan 8.230 nan 0.000 0.432 334 D N -0.487 119.811 120.400 -0.171 0.000 2.123 334 D HA -0.255 4.384 4.640 -0.002 0.000 0.196 334 D C 2.080 178.314 176.300 -0.109 0.000 0.992 334 D CA 1.539 55.472 54.000 -0.112 0.000 0.833 334 D CB -0.027 40.713 40.800 -0.100 0.000 0.954 334 D HN 0.545 nan 8.370 nan 0.000 0.455 335 E N 0.228 120.350 120.200 -0.130 0.000 2.110 335 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 335 E C 1.954 178.477 176.600 -0.127 0.000 0.988 335 E CA 1.010 57.342 56.400 -0.114 0.000 0.804 335 E CB 0.053 29.683 29.700 -0.116 0.000 0.745 335 E HN 0.198 nan 8.360 nan 0.000 0.458 336 A N 1.045 123.782 122.820 -0.139 0.000 1.897 336 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 336 A C 1.926 179.426 177.584 -0.140 0.000 1.181 336 A CA 1.346 53.298 52.037 -0.141 0.000 0.620 336 A CB -0.500 18.447 19.000 -0.088 0.000 0.821 336 A HN 0.227 nan 8.150 nan 0.000 0.443 337 N N 0.674 119.315 118.700 -0.098 0.000 2.120 337 N HA -0.129 4.610 4.740 -0.002 0.000 0.188 337 N C 1.876 177.335 175.510 -0.085 0.000 1.024 337 N CA 1.612 54.616 53.050 -0.076 0.000 0.852 337 N CB -0.566 37.892 38.487 -0.048 0.000 1.003 337 N HN 0.469 nan 8.380 nan 0.000 0.424 338 A N 1.189 123.956 122.820 -0.088 0.000 1.898 338 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 338 A C 2.286 179.811 177.584 -0.099 0.000 1.181 338 A CA 1.401 53.395 52.037 -0.072 0.000 0.620 338 A CB -0.482 18.483 19.000 -0.058 0.000 0.819 338 A HN 0.275 nan 8.150 nan 0.000 0.442 339 R N -0.861 119.530 120.500 -0.181 0.000 2.073 339 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 339 R C 2.039 178.051 176.300 -0.480 0.000 1.134 339 R CA 1.666 57.558 56.100 -0.347 0.000 0.952 339 R CB -0.442 29.568 30.300 -0.482 0.000 0.850 339 R HN 0.401 nan 8.270 nan 0.000 0.433 340 L N 0.814 121.822 121.223 -0.359 0.000 2.042 340 L HA -0.094 4.245 4.340 -0.002 0.000 0.210 340 L C 2.284 179.127 176.870 -0.044 0.000 1.076 340 L CA 2.212 56.919 54.840 -0.222 0.000 0.749 340 L CB -0.774 41.204 42.059 -0.135 0.000 0.893 340 L HN 0.301 nan 8.230 nan 0.000 0.432 341 A N -0.689 122.111 122.820 -0.033 0.000 1.902 341 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 341 A C 2.465 180.096 177.584 0.078 0.000 1.181 341 A CA 1.799 53.851 52.037 0.024 0.000 0.623 341 A CB -0.545 18.459 19.000 0.006 0.000 0.818 341 A HN 0.484 nan 8.150 nan 0.000 0.443 342 R N -1.793 118.759 120.500 0.088 0.000 2.075 342 R HA -0.172 4.167 4.340 -0.002 0.000 0.232 342 R C 1.991 178.497 176.300 0.343 0.000 1.126 342 R CA 1.542 57.751 56.100 0.182 0.000 0.963 342 R CB -0.307 30.105 30.300 0.186 0.000 0.858 342 R HN 0.729 nan 8.270 nan 0.000 0.435 343 W N 0.956 122.306 121.300 0.085 0.000 2.363 343 W HA -0.037 4.622 4.660 -0.002 0.000 0.296 343 W C 2.161 178.744 176.519 0.106 0.000 1.212 343 W CA 0.584 57.998 57.345 0.115 0.000 1.260 343 W CB -0.607 28.912 29.460 0.098 0.000 1.131 343 W HN 0.060 nan 8.180 nan 0.000 0.530 344 R N -0.187 120.494 120.500 0.302 0.000 2.075 344 R HA -0.104 4.235 4.340 -0.002 0.000 0.232 344 R C 2.329 178.720 176.300 0.152 0.000 1.126 344 R CA 1.794 58.008 56.100 0.189 0.000 0.963 344 R CB -0.682 29.695 30.300 0.129 0.000 0.858 344 R HN 0.013 nan 8.270 nan 0.000 0.435 345 S N 0.795 116.581 115.700 0.142 0.000 2.348 345 S HA -0.159 4.310 4.470 -0.002 0.000 0.221 345 S C 2.110 176.774 174.600 0.107 0.000 1.033 345 S CA 1.349 59.609 58.200 0.102 0.000 1.010 345 S CB -0.258 62.988 63.200 0.077 0.000 0.891 345 S HN 0.483 nan 8.310 nan 0.000 0.442 346 A N 1.482 124.390 122.820 0.147 0.000 1.933 346 A HA -0.116 4.204 4.320 -0.002 0.000 0.218 346 A C 2.351 180.075 177.584 0.233 0.000 1.175 346 A CA 2.059 54.183 52.037 0.145 0.000 0.628 346 A CB -1.225 17.887 19.000 0.186 0.000 0.814 346 A HN 0.638 nan 8.150 nan 0.000 0.444 347 T N -3.314 111.388 114.554 0.246 0.000 3.113 347 T HA 0.389 4.738 4.350 -0.002 0.000 0.256 347 T C 1.409 176.193 174.700 0.139 0.000 1.131 347 T CA 0.952 63.177 62.100 0.208 0.000 1.074 347 T CB 0.006 68.960 68.868 0.144 0.000 0.944 347 T HN 0.481 nan 8.240 nan 0.000 0.516 348 A N 0.747 123.638 122.820 0.117 0.000 2.275 348 A HA 0.512 4.831 4.320 -0.002 0.000 0.212 348 A C 0.896 178.521 177.584 0.069 0.000 1.201 348 A CA -0.358 51.728 52.037 0.082 0.000 0.843 348 A CB -0.386 18.656 19.000 0.070 0.000 0.873 348 A HN 0.552 nan 8.150 nan 0.000 0.492 349 L N 0.687 121.956 121.223 0.077 0.000 2.456 349 L HA 0.130 4.469 4.340 -0.002 0.000 0.272 349 L C -0.896 176.008 176.870 0.058 0.000 1.189 349 L CA -1.359 53.512 54.840 0.051 0.000 0.846 349 L CB 0.720 42.796 42.059 0.029 0.000 1.111 349 L HN 0.157 nan 8.230 nan 0.000 0.475 350 P HA -0.075 nan 4.420 nan 0.000 0.225 350 P C -0.424 176.907 177.300 0.053 0.000 1.156 350 P CA 0.958 64.085 63.100 0.044 0.000 0.787 350 P CB 0.285 32.006 31.700 0.034 0.000 0.802 351 E N -1.323 118.905 120.200 0.045 0.000 2.392 351 E HA 0.744 5.093 4.350 -0.002 0.000 0.279 351 E C -1.604 175.006 176.600 0.016 0.000 0.964 351 E CA -1.260 55.169 56.400 0.049 0.000 0.777 351 E CB 1.868 31.596 29.700 0.047 0.000 1.249 351 E HN -0.019 nan 8.360 nan 0.000 0.449 352 A N 1.242 124.080 122.820 0.031 0.000 2.586 352 A HA 0.705 5.024 4.320 -0.002 0.000 0.290 352 A C -2.996 174.598 177.584 0.016 0.000 1.086 352 A CA -1.432 50.581 52.037 -0.040 0.000 0.665 352 A CB 1.070 20.068 19.000 -0.004 0.000 1.279 352 A HN 0.458 nan 8.150 nan 0.000 0.423 353 P HA 0.201 nan 4.420 nan 0.000 0.268 353 P C -0.578 176.895 177.300 0.289 0.000 1.208 353 P CA 0.249 63.377 63.100 0.045 0.000 0.777 353 P CB 0.260 31.920 31.700 -0.067 0.000 0.875 354 D N 0.925 121.446 120.400 0.202 0.000 2.525 354 D HA 0.084 4.723 4.640 -0.002 0.000 0.235 354 D C 0.699 177.139 176.300 0.234 0.000 1.137 354 D CA 0.382 54.491 54.000 0.182 0.000 0.868 354 D CB 0.363 41.227 40.800 0.107 0.000 1.180 354 D HN 0.304 nan 8.370 nan 0.000 0.465 355 A N 2.684 125.564 122.820 0.100 0.000 2.348 355 A HA 0.069 4.388 4.320 -0.002 0.000 0.224 355 A C 1.952 179.469 177.584 -0.112 0.000 1.227 355 A CA 0.061 52.038 52.037 -0.100 0.000 0.885 355 A CB -0.028 18.774 19.000 -0.329 0.000 0.933 355 A HN 0.655 nan 8.150 nan 0.000 0.506 356 T N 0.418 114.949 114.554 -0.039 0.000 2.665 356 T HA -0.202 4.148 4.350 -0.002 0.000 0.268 356 T C 1.634 176.304 174.700 -0.050 0.000 1.035 356 T CA 2.046 64.119 62.100 -0.045 0.000 1.151 356 T CB -0.287 68.571 68.868 -0.017 0.000 0.862 356 T HN 0.662 nan 8.240 nan 0.000 0.438 357 D N 0.375 120.763 120.400 -0.021 0.000 2.097 357 D HA -0.067 4.572 4.640 -0.002 0.000 0.197 357 D C 2.117 178.391 176.300 -0.044 0.000 0.984 357 D CA 0.690 54.679 54.000 -0.020 0.000 0.826 357 D CB -0.421 40.390 40.800 0.018 0.000 0.973 357 D HN 0.154 nan 8.370 nan 0.000 0.460 358 V N 0.084 119.968 119.914 -0.050 0.000 2.427 358 V HA -0.138 3.981 4.120 -0.002 0.000 0.248 358 V C 2.270 178.275 176.094 -0.148 0.000 1.051 358 V CA 1.279 63.527 62.300 -0.086 0.000 1.048 358 V CB -0.343 31.403 31.823 -0.129 0.000 0.666 358 V HN 0.295 nan 8.190 nan 0.000 0.456 359 I N 0.299 120.760 120.570 -0.182 0.000 2.226 359 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 359 I C 2.667 178.709 176.117 -0.125 0.000 1.100 359 I CA 1.484 62.684 61.300 -0.167 0.000 1.374 359 I CB -0.603 37.299 38.000 -0.163 0.000 1.057 359 I HN 0.363 nan 8.210 nan 0.000 0.413 360 A N 0.778 123.530 122.820 -0.112 0.000 1.902 360 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 360 A C 2.390 179.875 177.584 -0.166 0.000 1.181 360 A CA 1.428 53.397 52.037 -0.113 0.000 0.623 360 A CB -0.510 18.435 19.000 -0.091 0.000 0.818 360 A HN 0.306 nan 8.150 nan 0.000 0.443 361 R N -0.772 119.618 120.500 -0.184 0.000 2.075 361 R HA -0.054 4.285 4.340 -0.002 0.000 0.232 361 R C 2.041 178.143 176.300 -0.330 0.000 1.126 361 R CA 1.338 57.231 56.100 -0.345 0.000 0.963 361 R CB -0.551 29.634 30.300 -0.191 0.000 0.858 361 R HN 0.375 nan 8.270 nan 0.000 0.435 362 V N 1.147 121.000 119.914 -0.101 0.000 2.287 362 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 362 V C 2.338 178.408 176.094 -0.040 0.000 1.053 362 V CA 1.796 64.094 62.300 -0.003 0.000 1.027 362 V CB -0.480 31.314 31.823 -0.048 0.000 0.646 362 V HN 0.312 nan 8.190 nan 0.000 0.447 363 R N -0.579 119.867 120.500 -0.089 0.000 2.081 363 R HA -0.184 4.155 4.340 -0.002 0.000 0.235 363 R C 2.440 178.689 176.300 -0.084 0.000 1.131 363 R CA 1.621 57.677 56.100 -0.074 0.000 0.960 363 R CB -0.321 29.938 30.300 -0.070 0.000 0.856 363 R HN 0.614 nan 8.270 nan 0.000 0.436 364 Q N -0.655 119.043 119.800 -0.171 0.000 2.050 364 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 364 Q C 1.745 177.680 176.000 -0.108 0.000 0.980 364 Q CA 1.615 57.300 55.803 -0.197 0.000 0.840 364 Q CB -0.099 28.423 28.738 -0.359 0.000 0.898 364 Q HN 0.373 nan 8.270 nan 0.000 0.424 365 Y N 0.355 120.654 120.300 -0.001 0.000 2.200 365 Y HA -0.139 4.410 4.550 -0.002 0.000 0.290 365 Y C 2.031 177.933 175.900 0.005 0.000 1.137 365 Y CA 0.705 58.810 58.100 0.010 0.000 1.163 365 Y CB -0.459 38.008 38.460 0.013 0.000 0.988 365 Y HN 0.067 nan 8.280 nan 0.000 0.518 366 L N -0.903 120.392 121.223 0.120 0.000 2.093 366 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 366 L C 2.547 179.419 176.870 0.004 0.000 1.085 366 L CA 1.079 55.934 54.840 0.024 0.000 0.755 366 L CB -0.787 41.247 42.059 -0.041 0.000 0.904 366 L HN 0.177 nan 8.230 nan 0.000 0.435 367 A N -0.844 121.982 122.820 0.011 0.000 2.067 367 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 367 A C 1.075 178.687 177.584 0.046 0.000 1.158 367 A CA 1.020 53.063 52.037 0.011 0.000 0.661 367 A CB -0.443 18.562 19.000 0.009 0.000 0.801 367 A HN 0.341 nan 8.150 nan 0.000 0.452 368 D N 0.338 120.790 120.400 0.085 0.000 2.563 368 D HA 0.280 4.919 4.640 -0.002 0.000 0.222 368 D C -0.193 176.205 176.300 0.164 0.000 1.145 368 D CA -0.046 54.026 54.000 0.120 0.000 1.001 368 D CB -0.590 40.294 40.800 0.139 0.000 1.049 368 D HN 0.242 nan 8.370 nan 0.000 0.515 369 D N 3.268 123.768 120.400 0.167 0.000 2.708 369 D HA -0.253 4.386 4.640 -0.002 0.000 0.236 369 D C -0.064 176.448 176.300 0.354 0.000 1.146 369 D CA 0.618 54.784 54.000 0.276 0.000 0.662 369 D CB -1.135 39.882 40.800 0.362 0.000 1.059 369 D HN 0.648 nan 8.370 nan 0.000 0.428 370 L N -1.423 119.878 121.223 0.130 0.000 3.632 370 L HA -0.250 4.089 4.340 -0.002 0.000 0.510 370 L C 0.114 177.093 176.870 0.182 0.000 1.299 370 L CA 0.818 55.674 54.840 0.027 0.000 0.829 370 L CB -1.102 40.817 42.059 -0.234 0.000 1.559 370 L HN 0.317 nan 8.230 nan 0.000 0.857 371 D N 0.937 121.462 120.400 0.208 0.000 2.600 371 D HA 0.116 4.755 4.640 -0.002 0.000 0.226 371 D C 1.662 178.031 176.300 0.114 0.000 1.119 371 D CA 0.656 54.786 54.000 0.216 0.000 1.051 371 D CB 0.565 41.449 40.800 0.140 0.000 1.106 371 D HN 0.511 nan 8.370 nan 0.000 0.491 372 T N -0.384 114.225 114.554 0.093 0.000 2.788 372 T HA -0.060 4.289 4.350 -0.002 0.000 0.268 372 T C -0.904 173.841 174.700 0.076 0.000 1.044 372 T CA 0.445 62.564 62.100 0.032 0.000 1.139 372 T CB -0.927 67.911 68.868 -0.049 0.000 0.867 372 T HN 0.196 nan 8.240 nan 0.000 0.454 373 P HA -0.019 nan 4.420 nan 0.000 0.215 373 P C 1.579 178.865 177.300 -0.024 0.000 1.153 373 P CA 1.193 64.322 63.100 0.049 0.000 0.853 373 P CB -0.051 31.671 31.700 0.037 0.000 0.788 374 K N -0.566 119.750 120.400 -0.141 0.000 2.057 374 K HA -0.023 4.296 4.320 -0.002 0.000 0.206 374 K C 2.151 178.583 176.600 -0.280 0.000 1.050 374 K CA 1.376 57.418 56.287 -0.409 0.000 0.935 374 K CB -0.641 31.301 32.500 -0.930 0.000 0.715 374 K HN 0.029 nan 8.250 nan 0.000 0.439 375 A N 1.412 124.211 122.820 -0.036 0.000 1.877 375 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 375 A C 2.059 179.737 177.584 0.157 0.000 1.186 375 A CA 1.342 53.474 52.037 0.159 0.000 0.620 375 A CB -0.523 18.561 19.000 0.140 0.000 0.822 375 A HN 0.097 nan 8.150 nan 0.000 0.443 376 L N -0.393 120.950 121.223 0.200 0.000 2.083 376 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 376 L C 2.959 180.015 176.870 0.310 0.000 1.083 376 L CA 1.901 56.966 54.840 0.374 0.000 0.752 376 L CB -0.941 41.311 42.059 0.322 0.000 0.899 376 L HN 0.410 nan 8.230 nan 0.000 0.433 377 A N -0.924 121.989 122.820 0.155 0.000 1.898 377 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 377 A C 2.502 180.164 177.584 0.130 0.000 1.181 377 A CA 1.544 53.653 52.037 0.119 0.000 0.620 377 A CB -0.848 18.169 19.000 0.029 0.000 0.819 377 A HN 0.375 nan 8.150 nan 0.000 0.442 378 A N -0.115 122.779 122.820 0.124 0.000 1.883 378 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 378 A C 2.164 179.818 177.584 0.117 0.000 1.186 378 A CA 1.610 53.742 52.037 0.158 0.000 0.624 378 A CB -0.652 18.498 19.000 0.250 0.000 0.822 378 A HN 0.468 nan 8.150 nan 0.000 0.444 379 L N -0.560 120.686 121.223 0.039 0.000 2.093 379 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 379 L C 2.094 178.971 176.870 0.011 0.000 1.085 379 L CA 1.302 56.046 54.840 -0.160 0.000 0.755 379 L CB -0.625 41.026 42.059 -0.681 0.000 0.904 379 L HN 0.285 nan 8.230 nan 0.000 0.435 380 D N 0.168 120.721 120.400 0.255 0.000 2.123 380 D HA -0.160 4.479 4.640 -0.002 0.000 0.196 380 D C 2.121 178.548 176.300 0.212 0.000 0.992 380 D CA 1.575 55.779 54.000 0.340 0.000 0.833 380 D CB -0.389 40.593 40.800 0.302 0.000 0.954 380 D HN 0.359 nan 8.370 nan 0.000 0.455 381 G N -0.249 108.658 108.800 0.178 0.000 2.433 381 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.216 381 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.216 381 G C 1.576 176.566 174.900 0.150 0.000 1.186 381 G CA 0.670 45.858 45.100 0.146 0.000 0.779 381 G HN 0.339 nan 8.290 nan 0.000 0.543 382 W N 0.687 121.986 121.300 -0.001 0.000 2.338 382 W HA -0.164 4.495 4.660 -0.001 0.000 0.304 382 W C 2.555 179.064 176.519 -0.017 0.000 1.212 382 W CA 1.616 58.949 57.345 -0.021 0.000 1.264 382 W CB -0.453 28.965 29.460 -0.069 0.000 1.142 382 W HN 0.223 nan 8.180 nan 0.000 0.512 383 C N -0.294 119.128 119.300 0.202 0.000 2.429 383 C HA -0.177 4.282 4.460 -0.002 0.000 0.277 383 C C 2.626 177.570 174.990 -0.076 0.000 1.262 383 C CA 1.808 60.863 59.018 0.062 0.000 1.733 383 C CB -1.430 26.453 27.740 0.237 0.000 2.010 383 C HN 0.389 nan 8.230 nan 0.000 0.483 384 T N 0.184 114.734 114.554 -0.006 0.000 2.777 384 T HA -0.177 4.172 4.350 -0.002 0.000 0.266 384 T C 1.419 176.064 174.700 -0.091 0.000 1.040 384 T CA 2.009 64.092 62.100 -0.028 0.000 1.141 384 T CB -0.423 68.461 68.868 0.027 0.000 0.868 384 T HN 0.573 nan 8.240 nan 0.000 0.444 385 D N 1.012 121.356 120.400 -0.094 0.000 2.097 385 D HA -0.023 4.616 4.640 -0.002 0.000 0.195 385 D C 2.234 178.415 176.300 -0.198 0.000 0.989 385 D CA 1.217 55.183 54.000 -0.056 0.000 0.827 385 D CB -0.295 40.456 40.800 -0.081 0.000 0.966 385 D HN 0.326 nan 8.370 nan 0.000 0.456 386 A N -0.122 122.407 122.820 -0.484 0.000 1.902 386 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 386 A C 2.350 179.752 177.584 -0.304 0.000 1.181 386 A CA 1.135 52.844 52.037 -0.547 0.000 0.623 386 A CB -0.756 17.636 19.000 -1.015 0.000 0.818 386 A HN 0.368 nan 8.150 nan 0.000 0.443 387 L N -1.012 120.066 121.223 -0.243 0.000 2.240 387 L HA -0.041 4.299 4.340 -0.002 0.000 0.211 387 L C 2.637 179.389 176.870 -0.198 0.000 1.106 387 L CA 1.078 55.818 54.840 -0.167 0.000 0.793 387 L CB -0.104 41.892 42.059 -0.106 0.000 0.927 387 L HN 0.296 nan 8.230 nan 0.000 0.446 388 S N -1.482 114.051 115.700 -0.279 0.000 2.404 388 S HA -0.005 4.464 4.470 -0.002 0.000 0.223 388 S C 1.358 175.593 174.600 -0.609 0.000 1.040 388 S CA 0.772 58.673 58.200 -0.499 0.000 0.957 388 S CB 0.015 62.782 63.200 -0.722 0.000 0.826 388 S HN 0.340 nan 8.310 nan 0.000 0.491 389 Y N 0.952 121.178 120.300 -0.123 0.000 2.430 389 Y HA 0.417 4.966 4.550 -0.002 0.000 0.248 389 Y C 1.544 177.353 175.900 -0.152 0.000 1.108 389 Y CA -0.142 57.887 58.100 -0.119 0.000 1.264 389 Y CB -0.229 38.164 38.460 -0.112 0.000 1.172 389 Y HN 0.328 nan 8.280 nan 0.000 0.520 390 G N 0.417 109.169 108.800 -0.079 0.000 2.645 390 G HA2 0.159 4.118 3.960 -0.002 0.000 0.246 390 G HA3 0.159 4.118 3.960 -0.002 0.000 0.246 390 G C 0.174 174.958 174.900 -0.194 0.000 1.322 390 G CA -0.114 44.901 45.100 -0.141 0.000 0.898 390 G HN 0.991 nan 8.290 nan 0.000 0.573 391 G N -3.843 104.794 108.800 -0.270 0.000 2.342 391 G HA2 0.650 4.609 3.960 -0.002 0.000 0.297 391 G HA3 0.650 4.609 3.960 -0.002 0.000 0.297 391 G C -0.468 174.186 174.900 -0.411 0.000 1.313 391 G CA 0.468 45.341 45.100 -0.378 0.000 0.830 391 G HN 1.312 nan 8.290 nan 0.000 0.506 392 H N -0.918 118.168 119.070 0.026 0.000 2.784 392 H HA 0.300 4.855 4.556 -0.002 0.000 0.273 392 H C -0.459 174.893 175.328 0.039 0.000 1.112 392 H CA -0.311 55.754 56.048 0.028 0.000 1.162 392 H CB 1.209 30.983 29.762 0.021 0.000 1.586 392 H HN 0.270 nan 8.280 nan 0.000 0.548 393 D N 0.903 121.378 120.400 0.126 0.000 2.313 393 D HA -0.004 4.635 4.640 -0.002 0.000 0.239 393 D C 1.103 177.464 176.300 0.102 0.000 1.142 393 D CA 0.173 54.241 54.000 0.113 0.000 0.847 393 D CB 1.565 42.438 40.800 0.121 0.000 1.082 393 D HN 0.138 nan 8.370 nan 0.000 0.480 394 T N 2.567 117.172 114.554 0.085 0.000 3.055 394 T HA -0.040 4.309 4.350 -0.002 0.000 0.265 394 T C 1.122 175.862 174.700 0.067 0.000 1.111 394 T CA 0.896 63.039 62.100 0.072 0.000 1.118 394 T CB 0.263 69.166 68.868 0.058 0.000 0.909 394 T HN 0.286 nan 8.240 nan 0.000 0.501 395 E N 0.686 120.924 120.200 0.064 0.000 2.307 395 E HA 0.067 4.417 4.350 -0.002 0.000 0.195 395 E C 2.500 179.128 176.600 0.047 0.000 0.975 395 E CA 0.796 57.224 56.400 0.046 0.000 0.878 395 E CB -0.206 29.512 29.700 0.029 0.000 0.845 395 E HN 0.655 nan 8.360 nan 0.000 0.488 396 S N 1.600 117.350 115.700 0.083 0.000 2.374 396 S HA -0.112 4.357 4.470 -0.002 0.000 0.227 396 S C -0.828 173.810 174.600 0.064 0.000 1.037 396 S CA 1.140 59.392 58.200 0.086 0.000 1.024 396 S CB -1.454 61.886 63.200 0.234 0.000 0.861 396 S HN 0.064 nan 8.310 nan 0.000 0.456 397 P HA -0.069 nan 4.420 nan 0.000 0.216 397 P C 1.704 179.031 177.300 0.045 0.000 1.153 397 P CA 1.241 64.460 63.100 0.197 0.000 0.848 397 P CB -0.146 31.680 31.700 0.209 0.000 0.787 398 R N -0.371 120.148 120.500 0.031 0.000 2.075 398 R HA -0.104 4.235 4.340 -0.002 0.000 0.232 398 R C 1.911 178.186 176.300 -0.041 0.000 1.126 398 R CA 1.269 57.372 56.100 0.004 0.000 0.963 398 R CB -0.882 29.426 30.300 0.014 0.000 0.858 398 R HN 0.044 nan 8.270 nan 0.000 0.435 399 L N 0.457 121.640 121.223 -0.066 0.000 2.083 399 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 399 L C 2.324 179.080 176.870 -0.189 0.000 1.083 399 L CA 1.177 55.952 54.840 -0.108 0.000 0.752 399 L CB -0.630 41.366 42.059 -0.105 0.000 0.899 399 L HN 0.048 nan 8.230 nan 0.000 0.433 400 V N -0.530 119.207 119.914 -0.296 0.000 2.307 400 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 400 V C 2.687 178.629 176.094 -0.253 0.000 1.045 400 V CA 1.462 63.502 62.300 -0.434 0.000 1.024 400 V CB -1.021 30.288 31.823 -0.856 0.000 0.651 400 V HN 0.480 nan 8.190 nan 0.000 0.449 401 A N 0.803 123.539 122.820 -0.140 0.000 1.908 401 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 401 A C 2.516 180.079 177.584 -0.034 0.000 1.181 401 A CA 2.691 54.701 52.037 -0.044 0.000 0.627 401 A CB -1.060 17.947 19.000 0.011 0.000 0.818 401 A HN 0.650 nan 8.150 nan 0.000 0.445 402 T N -3.421 111.103 114.554 -0.049 0.000 2.821 402 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 402 T C 1.795 176.468 174.700 -0.045 0.000 1.046 402 T CA 2.107 64.186 62.100 -0.035 0.000 1.139 402 T CB -0.971 67.876 68.868 -0.034 0.000 0.871 402 T HN 0.313 nan 8.240 nan 0.000 0.454 403 T N 1.672 116.174 114.554 -0.087 0.000 2.777 403 T HA -0.005 4.344 4.350 -0.002 0.000 0.266 403 T C 2.107 176.768 174.700 -0.066 0.000 1.040 403 T CA 1.226 63.269 62.100 -0.094 0.000 1.141 403 T CB -0.561 68.214 68.868 -0.155 0.000 0.868 403 T HN 0.251 nan 8.240 nan 0.000 0.444 404 V N 1.882 121.756 119.914 -0.067 0.000 2.427 404 V HA -0.152 3.967 4.120 -0.002 0.000 0.248 404 V C 2.438 178.577 176.094 0.075 0.000 1.051 404 V CA 1.722 64.031 62.300 0.015 0.000 1.048 404 V CB -0.529 31.319 31.823 0.042 0.000 0.666 404 V HN 0.456 nan 8.190 nan 0.000 0.456 405 D N 0.569 120.999 120.400 0.050 0.000 2.078 405 D HA -0.142 4.497 4.640 -0.002 0.000 0.193 405 D C 2.188 178.512 176.300 0.039 0.000 0.990 405 D CA 1.874 55.906 54.000 0.054 0.000 0.827 405 D CB -0.166 40.656 40.800 0.036 0.000 0.975 405 D HN 0.336 nan 8.370 nan 0.000 0.451 406 A N 0.142 122.971 122.820 0.015 0.000 1.877 406 A HA -0.069 4.250 4.320 -0.002 0.000 0.216 406 A C 2.578 180.167 177.584 0.008 0.000 1.186 406 A CA 1.343 53.385 52.037 0.008 0.000 0.620 406 A CB -0.638 18.360 19.000 -0.002 0.000 0.822 406 A HN 0.377 nan 8.150 nan 0.000 0.443 407 L N -1.642 119.582 121.223 0.001 0.000 2.253 407 L HA 0.141 4.480 4.340 -0.002 0.000 0.205 407 L C 2.001 178.865 176.870 -0.011 0.000 1.078 407 L CA 0.493 55.323 54.840 -0.016 0.000 0.805 407 L CB -0.208 41.830 42.059 -0.036 0.000 0.963 407 L HN 0.279 nan 8.230 nan 0.000 0.459 408 L N -0.701 120.549 121.223 0.045 0.000 2.590 408 L HA 0.290 4.629 4.340 -0.002 0.000 0.227 408 L C 1.354 178.364 176.870 0.234 0.000 1.099 408 L CA 0.466 55.378 54.840 0.120 0.000 0.872 408 L CB 0.107 42.289 42.059 0.205 0.000 1.088 408 L HN 0.421 nan 8.230 nan 0.000 0.479 409 G N 0.958 109.847 108.800 0.149 0.000 2.153 409 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.252 409 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.252 409 G C 0.156 175.138 174.900 0.137 0.000 0.994 409 G CA 0.200 45.380 45.100 0.133 0.000 0.698 409 G HN 0.133 nan 8.290 nan 0.000 0.521 410 V N 0.777 120.793 119.914 0.170 0.000 2.407 410 V HA 0.466 4.585 4.120 -0.002 0.000 0.278 410 V C -0.012 176.164 176.094 0.137 0.000 1.037 410 V CA -0.513 61.888 62.300 0.168 0.000 0.900 410 V CB 1.809 33.789 31.823 0.262 0.000 0.983 410 V HN 0.289 nan 8.190 nan 0.000 0.459 411 D N 5.108 125.568 120.400 0.100 0.000 2.467 411 D HA 0.396 5.035 4.640 -0.002 0.000 0.220 411 D C -0.046 176.309 176.300 0.090 0.000 1.103 411 D CA -0.076 53.972 54.000 0.080 0.000 0.886 411 D CB 0.509 41.340 40.800 0.052 0.000 1.025 411 D HN 0.354 nan 8.370 nan 0.000 0.514 412 L N 0.000 121.290 121.223 0.111 0.000 2.949 412 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 412 L CA 0.000 54.915 54.840 0.125 0.000 0.813 412 L CB 0.000 42.159 42.059 0.167 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502