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 3n6h_1_D DATA FIRST_RESID 7 DATA SEQUENCE SVPVITDXKV IPVAGHDSXL XNVGGAHSPY FTRNIVILTD NSGHTGVGEA DATA SEQUENCE PGGATIENAL TEAIPHVVGR PISILNKIVN DXHXXXXXXX XXXXXXXXXX DATA SEQUENCE XELRVNAVAA LEAALLDLXG QFLGVPVAEL LGPGKQRDEV TVLGYLFYVG DATA SEQUENCE DDKITDLPYQ QPVTGKHEWY DIRRKKAXDT QAVIELAAAS KDRYGFKDFK DATA SEQUENCE LKGGVFEGSK EIDTVIELKK HFPDARITLD PNGCWSLDEA IQLCKGLNDV DATA SEQUENCE LTYAEDPCIG ENGYSGREIX AEFRRRTGIP TATNXIATNW REXCHAIXLQ DATA SEQUENCE SVDIPLADPH FWTLTGASRV AQLCNEWGLT WGCHSNNHFD ISLAXFSHVG DATA SEQUENCE AAAPGNPTAL DTHWIWQEGD FYLTKNPLEI KDGKIKLNDK PGLGIELNXD DATA SEQUENCE NVLKAHELHK KLPNGARNDA IPXQFYYPGW KFDRKRPAXV RE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.599 174.600 -0.001 0.000 1.055 7 S CA 0.000 58.262 58.200 0.103 0.000 1.107 7 S CB 0.000 63.219 63.200 0.032 0.000 0.593 8 V N 3.938 123.789 119.914 -0.106 0.000 2.450 8 V HA 0.276 4.395 4.120 -0.002 0.000 0.281 8 V C -2.047 173.832 176.094 -0.357 0.000 1.019 8 V CA -0.810 61.285 62.300 -0.342 0.000 1.062 8 V CB -0.151 31.568 31.823 -0.173 0.000 0.979 8 V HN 0.680 nan 8.190 nan 0.000 0.477 9 P HA 0.239 nan 4.420 nan 0.000 0.271 9 P C -0.648 176.529 177.300 -0.204 0.000 1.216 9 P CA -0.100 62.810 63.100 -0.318 0.000 0.776 9 P CB 0.699 32.199 31.700 -0.334 0.000 0.881 10 V N 4.757 124.595 119.914 -0.128 0.000 2.448 10 V HA 0.257 4.376 4.120 -0.002 0.000 0.295 10 V C 0.449 176.505 176.094 -0.063 0.000 1.025 10 V CA -0.758 61.489 62.300 -0.087 0.000 0.859 10 V CB 1.273 33.055 31.823 -0.069 0.000 0.988 10 V HN 0.404 nan 8.190 nan 0.000 0.431 11 I N 4.831 125.372 120.570 -0.049 0.000 2.769 11 I HA -0.017 4.152 4.170 -0.002 0.000 0.285 11 I C 1.712 177.812 176.117 -0.028 0.000 1.173 11 I CA 0.567 61.848 61.300 -0.031 0.000 1.389 11 I CB 0.452 38.440 38.000 -0.019 0.000 1.404 11 I HN 0.869 nan 8.210 nan 0.000 0.544 12 T N 0.095 114.633 114.554 -0.026 0.000 3.044 12 T HA 0.103 4.452 4.350 -0.002 0.000 0.255 12 T C 0.405 175.094 174.700 -0.019 0.000 1.073 12 T CA 0.196 62.281 62.100 -0.025 0.000 1.125 12 T CB 0.202 69.053 68.868 -0.027 0.000 0.908 12 T HN 0.574 nan 8.240 nan 0.000 0.480 16 V N 5.511 125.404 119.914 -0.035 0.000 2.376 16 V HA 0.598 4.717 4.120 -0.002 0.000 0.287 16 V C -1.357 174.710 176.094 -0.044 0.000 1.015 16 V CA -0.421 61.863 62.300 -0.027 0.000 0.834 16 V CB 0.765 32.580 31.823 -0.014 0.000 1.001 16 V HN 0.655 nan 8.190 nan 0.000 0.428 17 I N 9.724 130.269 120.570 -0.041 0.000 2.437 17 I HA 0.422 4.591 4.170 -0.002 0.000 0.279 17 I C -2.355 173.769 176.117 0.011 0.000 1.028 17 I CA -1.979 59.298 61.300 -0.038 0.000 1.142 17 I CB 2.451 40.388 38.000 -0.105 0.000 1.266 17 I HN 0.448 nan 8.210 nan 0.000 0.461 18 P HA 0.086 nan 4.420 nan 0.000 0.271 18 P C -0.489 176.618 177.300 -0.322 0.000 1.233 18 P CA 0.074 62.972 63.100 -0.337 0.000 0.764 18 P CB 0.900 32.140 31.700 -0.767 0.000 0.825 19 V N 0.958 120.783 119.914 -0.148 0.000 2.960 19 V HA 0.968 5.087 4.120 -0.002 0.000 0.315 19 V C -0.407 175.732 176.094 0.076 0.000 1.087 19 V CA -1.381 60.910 62.300 -0.015 0.000 0.982 19 V CB 1.774 33.589 31.823 -0.013 0.000 1.039 19 V HN 0.623 nan 8.190 nan 0.000 0.437 20 A N 1.109 123.926 122.820 -0.004 0.000 2.386 20 A HA 1.081 5.400 4.320 -0.002 0.000 0.308 20 A C 0.068 177.466 177.584 -0.311 0.000 1.128 20 A CA -0.164 51.768 52.037 -0.176 0.000 0.789 20 A CB 1.678 20.556 19.000 -0.204 0.000 1.325 20 A HN 2.055 nan 8.150 nan 0.000 0.437 21 G N -1.106 107.273 108.800 -0.701 0.000 2.827 21 G HA2 0.580 4.539 3.960 -0.002 0.000 0.296 21 G HA3 0.580 4.539 3.960 -0.002 0.000 0.296 21 G C -1.657 173.004 174.900 -0.399 0.000 1.362 21 G CA -0.623 44.077 45.100 -0.666 0.000 0.809 21 G HN 0.825 nan 8.290 nan 0.000 0.522 22 H N -0.342 118.822 119.070 0.158 0.000 2.467 22 H HA 0.584 5.138 4.556 -0.002 0.000 0.326 22 H C -1.051 174.418 175.328 0.235 0.000 1.094 22 H CA -0.150 55.990 56.048 0.154 0.000 1.253 22 H CB 2.099 31.901 29.762 0.067 0.000 1.439 22 H HN 0.440 nan 8.280 nan 0.000 0.479 23 D N 0.943 121.474 120.400 0.218 0.000 2.645 23 D HA 0.319 4.957 4.640 -0.002 0.000 0.228 23 D C -0.411 175.896 176.300 0.011 0.000 1.148 23 D CA -0.511 53.482 54.000 -0.011 0.000 0.860 23 D CB 1.754 42.433 40.800 -0.201 0.000 1.548 23 D HN 0.438 nan 8.370 nan 0.000 0.460 29 V N -0.405 119.578 119.914 0.115 0.000 2.568 29 V HA -0.031 4.087 4.120 -0.002 0.000 0.253 29 V C 2.156 178.526 176.094 0.460 0.000 1.072 29 V CA 2.178 64.604 62.300 0.211 0.000 1.084 29 V CB -1.168 30.766 31.823 0.185 0.000 0.676 29 V HN 0.884 nan 8.190 nan 0.000 0.469 30 G N -1.264 107.758 108.800 0.370 0.000 2.813 30 G HA2 0.429 4.388 3.960 -0.002 0.000 0.209 30 G HA3 0.429 4.388 3.960 -0.002 0.000 0.209 30 G C 0.758 175.872 174.900 0.357 0.000 1.150 30 G CA 0.889 46.236 45.100 0.411 0.000 0.785 30 G HN 0.947 nan 8.290 nan 0.000 0.535 31 G N -0.931 107.902 108.800 0.055 0.000 2.250 31 G HA2 0.454 4.413 3.960 -0.002 0.000 0.189 31 G HA3 0.454 4.413 3.960 -0.002 0.000 0.189 31 G C -0.560 174.156 174.900 -0.306 0.000 1.298 31 G CA -0.158 44.684 45.100 -0.428 0.000 1.246 31 G HN 1.216 nan 8.290 nan 0.000 0.513 32 A N -0.560 122.098 122.820 -0.270 0.000 2.337 32 A HA 0.746 5.065 4.320 -0.002 0.000 0.329 32 A C -0.273 177.276 177.584 -0.058 0.000 1.146 32 A CA -0.399 51.534 52.037 -0.173 0.000 0.800 32 A CB 0.789 19.740 19.000 -0.082 0.000 1.220 32 A HN 0.888 nan 8.150 nan 0.000 0.472 33 H N 0.975 120.003 119.070 -0.069 0.000 2.848 33 H HA 0.195 4.750 4.556 -0.001 0.000 0.341 33 H C 1.006 176.360 175.328 0.043 0.000 1.060 33 H CA 0.607 56.621 56.048 -0.056 0.000 1.444 33 H CB 1.197 30.857 29.762 -0.171 0.000 1.446 33 H HN 0.669 nan 8.280 nan 0.000 0.583 34 S N 3.866 119.657 115.700 0.151 0.000 2.579 34 S HA 0.048 4.516 4.470 -0.002 0.000 0.275 34 S C -1.154 173.354 174.600 -0.152 0.000 1.345 34 S CA -1.222 56.984 58.200 0.010 0.000 1.031 34 S CB 0.554 63.765 63.200 0.017 0.000 0.892 34 S HN 0.507 nan 8.310 nan 0.000 0.529 35 P HA -0.036 nan 4.420 nan 0.000 0.222 35 P C -0.668 176.246 177.300 -0.644 0.000 1.147 35 P CA 1.240 63.790 63.100 -0.918 0.000 0.790 35 P CB -0.114 30.664 31.700 -1.537 0.000 0.780 36 Y N 0.389 120.602 120.300 -0.144 0.000 2.364 36 Y HA 0.486 5.034 4.550 -0.002 0.000 0.340 36 Y C 0.318 176.184 175.900 -0.058 0.000 0.975 36 Y CA -1.652 56.365 58.100 -0.137 0.000 1.089 36 Y CB 1.011 39.340 38.460 -0.218 0.000 1.192 36 Y HN -0.195 nan 8.280 nan 0.000 0.454 37 F N 0.013 119.929 119.950 -0.058 0.000 2.520 37 F HA 0.851 5.376 4.527 -0.002 0.000 0.322 37 F C -0.466 175.312 175.800 -0.038 0.000 1.103 37 F CA -1.172 56.764 58.000 -0.107 0.000 0.926 37 F CB 1.359 40.225 39.000 -0.224 0.000 1.154 37 F HN 0.426 nan 8.300 nan 0.000 0.453 38 T N 1.931 116.493 114.554 0.014 0.000 2.867 38 T HA 0.763 5.111 4.350 -0.002 0.000 0.282 38 T C -0.478 174.286 174.700 0.108 0.000 1.000 38 T CA -0.952 61.171 62.100 0.038 0.000 1.042 38 T CB 1.675 70.624 68.868 0.135 0.000 0.973 38 T HN 0.813 nan 8.240 nan 0.000 0.465 39 R N 2.089 122.660 120.500 0.119 0.000 2.740 39 R HA 0.477 4.816 4.340 -0.002 0.000 0.273 39 R C -1.118 175.243 176.300 0.103 0.000 0.998 39 R CA -0.924 55.279 56.100 0.171 0.000 0.900 39 R CB 1.973 32.464 30.300 0.319 0.000 1.223 39 R HN 0.631 nan 8.270 nan 0.000 0.466 40 N N 1.572 120.331 118.700 0.099 0.000 2.362 40 N HA 0.428 5.166 4.740 -0.002 0.000 0.298 40 N C -0.556 174.999 175.510 0.076 0.000 1.048 40 N CA -0.479 52.600 53.050 0.049 0.000 0.858 40 N CB 1.562 40.068 38.487 0.032 0.000 1.218 40 N HN 0.359 nan 8.380 nan 0.000 0.488 41 I N 2.074 122.669 120.570 0.041 0.000 2.377 41 I HA 0.325 4.493 4.170 -0.002 0.000 0.293 41 I C 0.015 176.147 176.117 0.024 0.000 0.987 41 I CA -0.783 60.543 61.300 0.042 0.000 1.185 41 I CB 1.473 39.483 38.000 0.015 0.000 1.341 41 I HN 0.037 nan 8.210 nan 0.000 0.455 42 V N 7.701 127.636 119.914 0.034 0.000 2.407 42 V HA 0.457 4.576 4.120 -0.002 0.000 0.278 42 V C 0.115 176.217 176.094 0.014 0.000 1.037 42 V CA -0.413 61.900 62.300 0.021 0.000 0.900 42 V CB 1.782 33.623 31.823 0.029 0.000 0.983 42 V HN 0.453 nan 8.190 nan 0.000 0.459 43 I N 6.210 126.782 120.570 0.002 0.000 2.476 43 I HA 0.410 4.579 4.170 -0.002 0.000 0.281 43 I C -0.757 175.360 176.117 -0.000 0.000 1.040 43 I CA -0.160 61.141 61.300 0.001 0.000 1.094 43 I CB 1.527 39.522 38.000 -0.008 0.000 1.219 43 I HN 0.360 nan 8.210 nan 0.000 0.450 44 L N 5.832 127.059 121.223 0.006 0.000 2.296 44 L HA 0.586 4.924 4.340 -0.002 0.000 0.286 44 L C -0.201 176.675 176.870 0.009 0.000 1.023 44 L CA -0.477 54.366 54.840 0.005 0.000 0.812 44 L CB 1.651 43.714 42.059 0.007 0.000 1.223 44 L HN 0.469 nan 8.230 nan 0.000 0.421 45 T N 0.850 115.406 114.554 0.003 0.000 2.824 45 T HA 0.417 4.765 4.350 -0.002 0.000 0.280 45 T C -0.473 174.224 174.700 -0.005 0.000 0.995 45 T CA -0.760 61.343 62.100 0.005 0.000 1.009 45 T CB 1.601 70.467 68.868 -0.003 0.000 0.955 45 T HN 0.627 nan 8.240 nan 0.000 0.452 46 D N 0.983 121.380 120.400 -0.005 0.000 2.494 46 D HA 0.213 4.852 4.640 -0.002 0.000 0.259 46 D C 1.008 177.282 176.300 -0.044 0.000 1.109 46 D CA -0.977 53.007 54.000 -0.027 0.000 1.040 46 D CB 0.489 41.270 40.800 -0.032 0.000 1.175 46 D HN 0.362 nan 8.370 nan 0.000 0.584 47 N N -0.444 118.221 118.700 -0.059 0.000 2.396 47 N HA -0.177 4.561 4.740 -0.002 0.000 0.180 47 N C 1.186 176.646 175.510 -0.084 0.000 1.028 47 N CA 1.123 54.135 53.050 -0.063 0.000 0.893 47 N CB -0.648 37.805 38.487 -0.058 0.000 0.967 47 N HN 0.410 nan 8.380 nan 0.000 0.440 48 S N -1.496 114.137 115.700 -0.111 0.000 2.603 48 S HA 0.250 4.719 4.470 -0.002 0.000 0.229 48 S C 1.544 175.974 174.600 -0.283 0.000 0.972 48 S CA 0.684 58.779 58.200 -0.174 0.000 0.935 48 S CB -0.602 62.499 63.200 -0.165 0.000 0.769 48 S HN 0.641 nan 8.310 nan 0.000 0.536 49 G N 0.471 109.164 108.800 -0.177 0.000 2.317 49 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.227 49 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.227 49 G C 0.048 174.913 174.900 -0.059 0.000 1.042 49 G CA 0.048 45.067 45.100 -0.134 0.000 0.623 49 G HN 0.715 nan 8.290 nan 0.000 0.509 50 H N 1.546 120.623 119.070 0.012 0.000 2.852 50 H HA 0.445 4.999 4.556 -0.002 0.000 0.362 50 H C 0.281 175.611 175.328 0.004 0.000 1.122 50 H CA 0.908 56.965 56.048 0.014 0.000 1.419 50 H CB 0.634 30.413 29.762 0.028 0.000 1.401 50 H HN 0.227 nan 8.280 nan 0.000 0.609 51 T N 1.650 116.292 114.554 0.148 0.000 2.797 51 T HA 0.430 4.779 4.350 -0.002 0.000 0.279 51 T C 0.404 175.130 174.700 0.043 0.000 0.991 51 T CA -0.880 61.261 62.100 0.069 0.000 0.979 51 T CB 1.462 70.358 68.868 0.046 0.000 0.943 51 T HN 0.735 nan 8.240 nan 0.000 0.444 52 G N 1.677 110.494 108.800 0.029 0.000 2.487 52 G HA2 0.600 4.559 3.960 -0.002 0.000 0.314 52 G HA3 0.600 4.559 3.960 -0.002 0.000 0.314 52 G C -0.333 174.572 174.900 0.009 0.000 1.267 52 G CA -0.750 44.357 45.100 0.012 0.000 0.937 52 G HN 0.829 nan 8.290 nan 0.000 0.481 53 V N 0.749 120.666 119.914 0.005 0.000 2.732 53 V HA 1.023 5.142 4.120 -0.002 0.000 0.310 53 V C 0.448 176.555 176.094 0.023 0.000 1.053 53 V CA -0.604 61.705 62.300 0.016 0.000 0.957 53 V CB 1.530 33.365 31.823 0.021 0.000 1.018 53 V HN 1.024 nan 8.190 nan 0.000 0.452 54 G N 1.285 110.110 108.800 0.041 0.000 2.667 54 G HA2 0.637 4.596 3.960 -0.002 0.000 0.298 54 G HA3 0.637 4.596 3.960 -0.002 0.000 0.298 54 G C -1.674 173.288 174.900 0.103 0.000 1.377 54 G CA -0.530 44.608 45.100 0.063 0.000 0.964 54 G HN 0.907 nan 8.290 nan 0.000 0.493 55 E N 0.322 120.617 120.200 0.157 0.000 2.241 55 E HA 0.627 4.976 4.350 -0.002 0.000 0.263 55 E C -0.539 176.239 176.600 0.297 0.000 0.882 55 E CA -0.723 55.812 56.400 0.226 0.000 0.769 55 E CB 1.774 31.645 29.700 0.285 0.000 1.185 55 E HN 0.752 nan 8.360 nan 0.000 0.415 56 A N 4.666 127.627 122.820 0.235 0.000 2.430 56 A HA 0.774 5.093 4.320 -0.002 0.000 0.300 56 A C -2.710 174.978 177.584 0.173 0.000 1.124 56 A CA -1.775 50.399 52.037 0.228 0.000 0.766 56 A CB 1.255 20.348 19.000 0.154 0.000 1.328 56 A HN 0.435 nan 8.150 nan 0.000 0.424 57 P HA 0.222 nan 4.420 nan 0.000 0.267 57 P C 0.601 177.959 177.300 0.097 0.000 1.200 57 P CA 0.554 63.721 63.100 0.112 0.000 0.772 57 P CB 0.553 32.310 31.700 0.096 0.000 0.855 58 G N 0.773 109.634 108.800 0.102 0.000 2.525 58 G HA2 0.504 4.463 3.960 -0.002 0.000 0.276 58 G HA3 0.504 4.463 3.960 -0.002 0.000 0.276 58 G C 0.046 174.993 174.900 0.079 0.000 1.388 58 G CA -0.014 45.144 45.100 0.097 0.000 1.050 58 G HN 0.841 nan 8.290 nan 0.000 0.520 59 G N -3.300 105.560 108.800 0.100 0.000 2.650 59 G HA2 0.391 4.349 3.960 -0.002 0.000 0.686 59 G HA3 0.391 4.349 3.960 -0.002 0.000 0.686 59 G C 0.742 175.671 174.900 0.048 0.000 1.205 59 G CA 0.337 45.479 45.100 0.070 0.000 0.781 59 G HN 1.670 nan 8.290 nan 0.000 0.648 60 A N 0.509 123.353 122.820 0.040 0.000 1.908 60 A HA 0.059 4.377 4.320 -0.002 0.000 0.218 60 A C 2.665 180.254 177.584 0.008 0.000 1.181 60 A CA 3.161 55.214 52.037 0.026 0.000 0.627 60 A CB -1.013 18.000 19.000 0.020 0.000 0.818 60 A HN 1.786 nan 8.150 nan 0.000 0.445 61 T N 0.253 114.808 114.554 0.000 0.000 2.759 61 T HA -0.106 4.243 4.350 -0.002 0.000 0.269 61 T C 1.781 176.470 174.700 -0.018 0.000 1.042 61 T CA 1.557 63.650 62.100 -0.013 0.000 1.140 61 T CB -0.411 68.444 68.868 -0.021 0.000 0.864 61 T HN 0.450 nan 8.240 nan 0.000 0.455 62 I N 0.696 121.259 120.570 -0.011 0.000 2.277 62 I HA -0.071 4.098 4.170 -0.002 0.000 0.243 62 I C 2.848 178.960 176.117 -0.008 0.000 1.094 62 I CA 1.155 62.448 61.300 -0.012 0.000 1.393 62 I CB -0.337 37.664 38.000 0.002 0.000 1.078 62 I HN 0.266 nan 8.210 nan 0.000 0.417 63 E N 1.327 121.526 120.200 -0.002 0.000 2.051 63 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 63 E C 1.891 178.487 176.600 -0.006 0.000 0.991 63 E CA 1.464 57.861 56.400 -0.005 0.000 0.799 63 E CB 0.053 29.748 29.700 -0.008 0.000 0.748 63 E HN 0.385 nan 8.360 nan 0.000 0.449 64 N N 0.345 119.041 118.700 -0.005 0.000 2.149 64 N HA -0.151 4.587 4.740 -0.002 0.000 0.188 64 N C 1.466 176.967 175.510 -0.015 0.000 1.019 64 N CA 1.387 54.433 53.050 -0.007 0.000 0.857 64 N CB -0.366 38.117 38.487 -0.007 0.000 0.997 64 N HN 0.250 nan 8.380 nan 0.000 0.426 65 A N 0.132 122.938 122.820 -0.023 0.000 2.016 65 A HA 0.094 4.413 4.320 -0.002 0.000 0.217 65 A C 2.283 179.846 177.584 -0.035 0.000 1.162 65 A CA 0.435 52.450 52.037 -0.037 0.000 0.662 65 A CB -0.398 18.572 19.000 -0.050 0.000 0.812 65 A HN 0.188 nan 8.150 nan 0.000 0.450 66 L N 0.040 121.250 121.223 -0.022 0.000 2.056 66 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 66 L C 3.007 179.873 176.870 -0.006 0.000 1.078 66 L CA 1.828 56.660 54.840 -0.013 0.000 0.749 66 L CB -0.578 41.478 42.059 -0.005 0.000 0.901 66 L HN 0.629 nan 8.230 nan 0.000 0.433 67 T N -4.166 110.385 114.554 -0.004 0.000 2.904 67 T HA -0.141 4.207 4.350 -0.002 0.000 0.267 67 T C 1.716 176.424 174.700 0.012 0.000 1.059 67 T CA 0.664 62.766 62.100 0.003 0.000 1.137 67 T CB -0.215 68.654 68.868 0.002 0.000 0.879 67 T HN 0.207 nan 8.240 nan 0.000 0.467 68 E N 1.687 121.889 120.200 0.002 0.000 2.160 68 E HA -0.021 4.328 4.350 -0.002 0.000 0.195 68 E C 2.131 178.751 176.600 0.034 0.000 0.991 68 E CA 1.288 57.692 56.400 0.007 0.000 0.810 68 E CB -0.264 29.419 29.700 -0.027 0.000 0.742 68 E HN 0.724 nan 8.360 nan 0.000 0.466 69 A N 0.142 122.971 122.820 0.014 0.000 2.308 69 A HA 0.161 4.479 4.320 -0.002 0.000 0.217 69 A C 1.905 179.559 177.584 0.117 0.000 1.216 69 A CA -0.250 51.811 52.037 0.040 0.000 0.864 69 A CB -0.191 18.779 19.000 -0.050 0.000 0.902 69 A HN 0.089 nan 8.150 nan 0.000 0.499 70 I N 0.648 121.266 120.570 0.080 0.000 2.194 70 I HA -0.183 3.986 4.170 -0.002 0.000 0.246 70 I C -0.654 175.497 176.117 0.058 0.000 1.093 70 I CA 1.437 62.770 61.300 0.055 0.000 1.355 70 I CB -0.958 37.058 38.000 0.027 0.000 1.046 70 I HN 0.199 nan 8.210 nan 0.000 0.413 71 P HA -0.091 nan 4.420 nan 0.000 0.229 71 P C 0.890 178.132 177.300 -0.096 0.000 1.160 71 P CA 1.392 64.479 63.100 -0.023 0.000 0.777 71 P CB -0.130 31.535 31.700 -0.060 0.000 0.814 72 H N -2.254 116.811 119.070 -0.009 0.000 2.539 72 H HA 0.134 4.688 4.556 -0.002 0.000 0.269 72 H C 1.454 176.778 175.328 -0.007 0.000 0.980 72 H CA 0.363 56.407 56.048 -0.007 0.000 1.152 72 H CB 0.028 29.787 29.762 -0.005 0.000 1.407 72 H HN -0.056 nan 8.280 nan 0.000 0.564 73 V N -0.904 119.063 119.914 0.087 0.000 2.854 73 V HA 0.043 4.162 4.120 -0.002 0.000 0.236 73 V C 0.661 176.763 176.094 0.014 0.000 1.157 73 V CA 0.060 62.387 62.300 0.046 0.000 1.187 73 V CB 0.408 32.255 31.823 0.039 0.000 0.949 73 V HN -0.029 nan 8.190 nan 0.000 0.488 74 V N 2.202 122.119 119.914 0.005 0.000 2.617 74 V HA 0.400 4.518 4.120 -0.002 0.000 0.304 74 V C 1.489 177.570 176.094 -0.022 0.000 1.040 74 V CA 1.700 63.993 62.300 -0.011 0.000 1.149 74 V CB -0.145 31.670 31.823 -0.013 0.000 0.914 74 V HN 0.788 nan 8.190 nan 0.000 0.487 75 G N 4.633 113.418 108.800 -0.025 0.000 2.234 75 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.235 75 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.235 75 G C 0.286 175.167 174.900 -0.031 0.000 0.997 75 G CA 0.017 45.099 45.100 -0.031 0.000 0.623 75 G HN 0.622 nan 8.290 nan 0.000 0.514 76 R N 1.829 122.314 120.500 -0.025 0.000 2.404 76 R HA 0.518 4.856 4.340 -0.002 0.000 0.291 76 R C -2.173 174.107 176.300 -0.034 0.000 1.025 76 R CA -1.529 54.557 56.100 -0.023 0.000 0.991 76 R CB 1.237 31.532 30.300 -0.009 0.000 1.053 76 R HN 0.186 nan 8.270 nan 0.000 0.479 77 P HA 0.063 nan 4.420 nan 0.000 0.274 77 P C 0.440 177.703 177.300 -0.062 0.000 1.237 77 P CA -0.127 62.933 63.100 -0.066 0.000 0.793 77 P CB 0.743 32.403 31.700 -0.067 0.000 0.977 78 I N 0.663 121.175 120.570 -0.096 0.000 2.315 78 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 78 I C 2.471 178.567 176.117 -0.036 0.000 1.117 78 I CA 1.942 63.200 61.300 -0.071 0.000 1.404 78 I CB -0.761 37.174 38.000 -0.109 0.000 1.071 78 I HN 0.405 nan 8.210 nan 0.000 0.419 79 S N 1.768 117.444 115.700 -0.041 0.000 2.402 79 S HA -0.151 4.318 4.470 -0.002 0.000 0.233 79 S C 1.470 176.074 174.600 0.007 0.000 1.030 79 S CA 1.004 59.204 58.200 -0.001 0.000 1.003 79 S CB -0.881 62.321 63.200 0.004 0.000 0.813 79 S HN 0.525 nan 8.310 nan 0.000 0.477 80 I N 3.410 123.979 120.570 -0.000 0.000 3.832 80 I HA 0.200 4.369 4.170 -0.002 0.000 0.324 80 I C 1.655 177.781 176.117 0.014 0.000 1.447 80 I CA -0.207 61.097 61.300 0.008 0.000 1.242 80 I CB -0.407 37.597 38.000 0.005 0.000 1.212 80 I HN 0.337 nan 8.210 nan 0.000 0.415 81 L N -1.211 120.022 121.223 0.016 0.000 2.093 81 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 81 L C 1.972 178.861 176.870 0.031 0.000 1.085 81 L CA 1.509 56.362 54.840 0.022 0.000 0.755 81 L CB -0.666 41.406 42.059 0.021 0.000 0.904 81 L HN 0.258 nan 8.230 nan 0.000 0.435 82 N N 1.126 119.843 118.700 0.028 0.000 2.223 82 N HA -0.181 4.557 4.740 -0.002 0.000 0.185 82 N C 1.786 177.317 175.510 0.034 0.000 1.016 82 N CA 1.558 54.626 53.050 0.031 0.000 0.863 82 N CB -0.171 38.328 38.487 0.020 0.000 0.983 82 N HN 0.533 nan 8.380 nan 0.000 0.429 83 K N 0.723 121.142 120.400 0.031 0.000 2.098 83 K HA 0.125 4.443 4.320 -0.002 0.000 0.203 83 K C 1.960 178.588 176.600 0.048 0.000 1.051 83 K CA 0.391 56.699 56.287 0.034 0.000 0.957 83 K CB 0.085 32.601 32.500 0.026 0.000 0.738 83 K HN 0.012 nan 8.250 nan 0.000 0.447 84 I N 0.727 121.325 120.570 0.046 0.000 2.226 84 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 84 I C 2.135 178.288 176.117 0.060 0.000 1.100 84 I CA 0.718 62.050 61.300 0.053 0.000 1.374 84 I CB -0.223 37.804 38.000 0.045 0.000 1.057 84 I HN -0.059 nan 8.210 nan 0.000 0.413 85 V N 1.176 121.131 119.914 0.069 0.000 2.287 85 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 85 V C 2.351 178.551 176.094 0.177 0.000 1.053 85 V CA 2.372 64.734 62.300 0.103 0.000 1.027 85 V CB -0.918 30.969 31.823 0.106 0.000 0.646 85 V HN 0.560 nan 8.190 nan 0.000 0.447 86 N N -0.360 118.425 118.700 0.142 0.000 2.084 86 N HA -0.125 4.614 4.740 -0.002 0.000 0.190 86 N C 0.690 176.306 175.510 0.177 0.000 1.030 86 N CA 1.062 54.201 53.050 0.149 0.000 0.849 86 N CB -0.083 38.434 38.487 0.051 0.000 1.012 86 N HN 0.471 nan 8.380 nan 0.000 0.423 109 L N 1.629 122.714 121.223 -0.229 0.000 2.044 109 L HA 0.049 4.388 4.340 -0.002 0.000 0.205 109 L C 2.822 179.618 176.870 -0.123 0.000 1.075 109 L CA 1.119 55.863 54.840 -0.159 0.000 0.747 109 L CB -0.565 41.431 42.059 -0.106 0.000 0.903 109 L HN 0.131 nan 8.230 nan 0.000 0.435 110 R N 0.277 120.706 120.500 -0.118 0.000 2.105 110 R HA -0.159 4.180 4.340 -0.002 0.000 0.239 110 R C 2.184 178.407 176.300 -0.129 0.000 1.135 110 R CA 1.559 57.592 56.100 -0.111 0.000 0.967 110 R CB -0.502 29.734 30.300 -0.107 0.000 0.861 110 R HN 0.266 nan 8.270 nan 0.000 0.442 111 V N 1.306 121.139 119.914 -0.135 0.000 2.667 111 V HA -0.180 3.939 4.120 -0.002 0.000 0.252 111 V C 1.412 177.476 176.094 -0.051 0.000 1.065 111 V CA 1.798 64.032 62.300 -0.110 0.000 1.083 111 V CB -0.421 31.355 31.823 -0.078 0.000 0.692 111 V HN 0.440 nan 8.190 nan 0.000 0.468 112 N N 0.527 119.191 118.700 -0.059 0.000 2.104 112 N HA -0.174 4.565 4.740 -0.002 0.000 0.190 112 N C 1.896 177.432 175.510 0.044 0.000 1.024 112 N CA 1.461 54.526 53.050 0.026 0.000 0.853 112 N CB -0.356 38.133 38.487 0.003 0.000 1.008 112 N HN 0.561 nan 8.380 nan 0.000 0.424 113 A N 0.338 123.154 122.820 -0.006 0.000 2.019 113 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 113 A C 2.208 179.786 177.584 -0.011 0.000 1.164 113 A CA 1.018 53.051 52.037 -0.007 0.000 0.644 113 A CB -0.373 18.605 19.000 -0.036 0.000 0.805 113 A HN 0.131 nan 8.150 nan 0.000 0.449 114 V N -0.597 119.297 119.914 -0.033 0.000 2.488 114 V HA -0.098 4.021 4.120 -0.002 0.000 0.246 114 V C 2.928 179.049 176.094 0.045 0.000 1.046 114 V CA 1.453 63.736 62.300 -0.027 0.000 1.053 114 V CB -1.218 30.540 31.823 -0.108 0.000 0.679 114 V HN 0.552 nan 8.190 nan 0.000 0.458 115 A N 0.594 123.458 122.820 0.073 0.000 1.877 115 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 115 A C 2.431 180.058 177.584 0.071 0.000 1.186 115 A CA 2.143 54.237 52.037 0.096 0.000 0.620 115 A CB -0.828 18.251 19.000 0.131 0.000 0.822 115 A HN 0.551 nan 8.150 nan 0.000 0.443 116 A N -0.593 122.276 122.820 0.081 0.000 1.898 116 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 116 A C 2.149 179.763 177.584 0.050 0.000 1.181 116 A CA 1.639 53.722 52.037 0.078 0.000 0.620 116 A CB -0.647 18.413 19.000 0.100 0.000 0.819 116 A HN 0.689 nan 8.150 nan 0.000 0.442 117 L N 0.073 121.320 121.223 0.040 0.000 2.012 117 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 117 L C 2.330 179.218 176.870 0.030 0.000 1.073 117 L CA 2.714 57.571 54.840 0.029 0.000 0.748 117 L CB -0.459 41.612 42.059 0.020 0.000 0.891 117 L HN 0.593 nan 8.230 nan 0.000 0.431 118 E N -0.823 119.400 120.200 0.039 0.000 2.150 118 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 118 E C 2.042 178.655 176.600 0.021 0.000 0.985 118 E CA 0.853 57.276 56.400 0.038 0.000 0.814 118 E CB -0.088 29.648 29.700 0.061 0.000 0.752 118 E HN 0.646 nan 8.360 nan 0.000 0.466 119 A N 1.157 123.988 122.820 0.018 0.000 1.933 119 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 119 A C 2.340 179.916 177.584 -0.013 0.000 1.175 119 A CA 1.703 53.738 52.037 -0.004 0.000 0.628 119 A CB -0.569 18.436 19.000 0.007 0.000 0.814 119 A HN 0.386 nan 8.150 nan 0.000 0.444 120 A N -0.377 122.446 122.820 0.004 0.000 1.897 120 A HA 0.078 4.396 4.320 -0.002 0.000 0.215 120 A C 2.083 179.666 177.584 -0.001 0.000 1.181 120 A CA 1.274 53.312 52.037 0.002 0.000 0.620 120 A CB -0.548 18.459 19.000 0.012 0.000 0.821 120 A HN 0.444 nan 8.150 nan 0.000 0.443 121 L N -0.750 120.477 121.223 0.005 0.000 2.275 121 L HA -0.085 4.254 4.340 -0.002 0.000 0.215 121 L C 2.210 179.081 176.870 0.002 0.000 1.119 121 L CA 0.646 55.491 54.840 0.007 0.000 0.790 121 L CB -0.287 41.781 42.059 0.016 0.000 0.919 121 L HN 0.351 nan 8.230 nan 0.000 0.443 122 L N -1.237 119.978 121.223 -0.013 0.000 2.354 122 L HA -0.054 4.284 4.340 -0.002 0.000 0.212 122 L C 2.084 178.915 176.870 -0.064 0.000 1.091 122 L CA 0.184 55.005 54.840 -0.032 0.000 0.828 122 L CB -0.260 41.774 42.059 -0.042 0.000 0.973 122 L HN 0.154 nan 8.230 nan 0.000 0.461 123 D N 0.643 121.002 120.400 -0.069 0.000 2.104 123 D HA -0.124 4.514 4.640 -0.002 0.000 0.194 123 D C 1.222 177.489 176.300 -0.055 0.000 0.994 123 D CA 1.137 55.087 54.000 -0.084 0.000 0.830 123 D CB 0.042 40.808 40.800 -0.057 0.000 0.959 123 D HN 0.045 nan 8.370 nan 0.000 0.452 127 Q N -0.499 119.269 119.800 -0.053 0.000 2.123 127 Q HA 0.133 4.471 4.340 -0.002 0.000 0.199 127 Q C 2.007 178.002 176.000 -0.009 0.000 0.966 127 Q CA 1.193 56.906 55.803 -0.150 0.000 0.845 127 Q CB -0.055 28.441 28.738 -0.404 0.000 0.907 127 Q HN 0.428 nan 8.270 nan 0.000 0.439 128 F N 0.306 120.245 119.950 -0.018 0.000 2.558 128 F HA 0.019 4.545 4.527 -0.002 0.000 0.298 128 F C 1.330 177.145 175.800 0.024 0.000 1.119 128 F CA 0.788 58.820 58.000 0.054 0.000 1.451 128 F CB 0.296 39.337 39.000 0.068 0.000 1.091 128 F HN -0.063 nan 8.300 nan 0.000 0.563 129 L N -0.825 120.337 121.223 -0.101 0.000 2.556 129 L HA 0.324 4.663 4.340 -0.002 0.000 0.226 129 L C 1.555 178.348 176.870 -0.127 0.000 1.089 129 L CA 0.592 55.328 54.840 -0.174 0.000 0.864 129 L CB -0.229 41.792 42.059 -0.062 0.000 1.067 129 L HN 0.197 nan 8.230 nan 0.000 0.477 130 G N 1.410 110.158 108.800 -0.086 0.000 2.182 130 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.248 130 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.248 130 G C -0.054 174.820 174.900 -0.044 0.000 1.042 130 G CA 0.223 45.284 45.100 -0.065 0.000 0.775 130 G HN 0.220 nan 8.290 nan 0.000 0.501 131 V N -3.025 116.869 119.914 -0.034 0.000 2.789 131 V HA 0.892 5.011 4.120 -0.002 0.000 0.311 131 V C -2.178 173.917 176.094 0.002 0.000 1.073 131 V CA -2.855 59.437 62.300 -0.013 0.000 0.921 131 V CB 2.356 34.172 31.823 -0.011 0.000 1.009 131 V HN 0.100 nan 8.190 nan 0.000 0.426 132 P HA 0.162 nan 4.420 nan 0.000 0.271 132 P C 1.140 178.502 177.300 0.104 0.000 1.216 132 P CA 0.110 63.279 63.100 0.116 0.000 0.776 132 P CB 1.481 33.283 31.700 0.169 0.000 0.881 133 V N 3.220 123.129 119.914 -0.009 0.000 2.370 133 V HA -0.345 3.774 4.120 -0.002 0.000 0.252 133 V C 2.660 178.810 176.094 0.093 0.000 1.068 133 V CA 2.718 64.981 62.300 -0.061 0.000 1.061 133 V CB -1.890 29.737 31.823 -0.326 0.000 0.656 133 V HN 0.678 nan 8.190 nan 0.000 0.455 134 A N -0.540 122.461 122.820 0.301 0.000 2.009 134 A HA -0.332 3.987 4.320 -0.002 0.000 0.222 134 A C 2.194 179.807 177.584 0.048 0.000 1.175 134 A CA 2.395 54.519 52.037 0.145 0.000 0.651 134 A CB -0.475 18.570 19.000 0.076 0.000 0.815 134 A HN 0.654 nan 8.150 nan 0.000 0.459 135 E N -1.019 119.206 120.200 0.041 0.000 2.385 135 E HA 0.152 4.501 4.350 -0.002 0.000 0.194 135 E C 1.756 178.357 176.600 0.002 0.000 1.013 135 E CA 0.034 56.440 56.400 0.010 0.000 0.866 135 E CB -0.045 29.659 29.700 0.006 0.000 0.832 135 E HN 0.644 nan 8.360 nan 0.000 0.500 136 L N 0.519 121.746 121.223 0.006 0.000 2.156 136 L HA -0.028 4.310 4.340 -0.002 0.000 0.208 136 L C 0.655 177.522 176.870 -0.005 0.000 1.095 136 L CA 0.470 55.310 54.840 -0.000 0.000 0.770 136 L CB -0.054 42.004 42.059 -0.002 0.000 0.914 136 L HN 0.076 nan 8.230 nan 0.000 0.439 137 L N -0.767 120.451 121.223 -0.007 0.000 2.395 137 L HA 0.327 4.665 4.340 -0.002 0.000 0.269 137 L C 1.456 178.303 176.870 -0.039 0.000 1.133 137 L CA 0.076 54.904 54.840 -0.020 0.000 0.812 137 L CB 0.584 42.631 42.059 -0.021 0.000 1.125 137 L HN 0.252 nan 8.230 nan 0.000 0.452 138 G N 3.376 112.147 108.800 -0.049 0.000 2.702 138 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.342 138 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.342 138 G C -1.522 173.346 174.900 -0.054 0.000 1.258 138 G CA 0.434 45.495 45.100 -0.065 0.000 0.990 138 G HN 0.668 nan 8.290 nan 0.000 0.548 139 P HA 0.429 nan 4.420 nan 0.000 0.254 139 P C 0.783 178.060 177.300 -0.039 0.000 1.620 139 P CA 1.376 64.448 63.100 -0.047 0.000 1.050 139 P CB 0.141 31.809 31.700 -0.053 0.000 1.539 140 G N 0.983 109.762 108.800 -0.035 0.000 2.782 140 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.228 140 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.228 140 G C -0.784 174.099 174.900 -0.029 0.000 1.372 140 G CA -0.694 44.391 45.100 -0.025 0.000 0.862 140 G HN 0.546 nan 8.290 nan 0.000 0.547 141 K N 0.420 120.809 120.400 -0.020 0.000 2.412 141 K HA 0.327 4.645 4.320 -0.002 0.000 0.281 141 K C 1.099 177.684 176.600 -0.026 0.000 1.027 141 K CA 0.292 56.566 56.287 -0.023 0.000 0.989 141 K CB 0.346 32.836 32.500 -0.017 0.000 0.935 141 K HN 0.440 nan 8.250 nan 0.000 0.475 142 Q N 3.494 123.276 119.800 -0.029 0.000 2.280 142 Q HA 0.092 4.430 4.340 -0.002 0.000 0.228 142 Q C -0.334 175.656 176.000 -0.016 0.000 0.857 142 Q CA 0.413 56.201 55.803 -0.024 0.000 0.939 142 Q CB 0.768 29.487 28.738 -0.031 0.000 1.114 142 Q HN 0.721 nan 8.270 nan 0.000 0.514 143 R N -0.457 120.032 120.500 -0.018 0.000 2.687 143 R HA 0.226 4.565 4.340 -0.002 0.000 0.265 143 R C -1.199 175.087 176.300 -0.024 0.000 1.048 143 R CA -0.341 55.751 56.100 -0.014 0.000 0.884 143 R CB 0.170 30.469 30.300 -0.002 0.000 1.258 143 R HN -0.240 nan 8.270 nan 0.000 0.469 144 D N 0.018 120.403 120.400 -0.024 0.000 2.407 144 D HA -0.004 4.634 4.640 -0.002 0.000 0.208 144 D C -0.513 175.766 176.300 -0.036 0.000 1.083 144 D CA 0.142 54.119 54.000 -0.039 0.000 0.844 144 D CB 0.419 41.199 40.800 -0.034 0.000 0.967 144 D HN 0.645 nan 8.370 nan 0.000 0.506 145 E N 0.840 121.031 120.200 -0.016 0.000 2.165 145 E HA 0.485 4.834 4.350 -0.002 0.000 0.266 145 E C -0.930 175.680 176.600 0.017 0.000 0.889 145 E CA -1.034 55.364 56.400 -0.003 0.000 0.756 145 E CB 2.655 32.357 29.700 0.002 0.000 1.131 145 E HN -0.209 nan 8.360 nan 0.000 0.411 146 V N 3.027 122.960 119.914 0.032 0.000 2.350 146 V HA 0.169 4.288 4.120 -0.002 0.000 0.276 146 V C 0.152 176.304 176.094 0.097 0.000 1.028 146 V CA -0.643 61.702 62.300 0.075 0.000 0.860 146 V CB 1.323 33.206 31.823 0.099 0.000 0.990 146 V HN 0.729 nan 8.190 nan 0.000 0.453 147 T N 5.718 120.326 114.554 0.091 0.000 2.799 147 T HA 0.382 4.730 4.350 -0.002 0.000 0.296 147 T C 0.111 174.873 174.700 0.104 0.000 0.947 147 T CA -0.042 62.108 62.100 0.084 0.000 1.141 147 T CB 0.728 69.633 68.868 0.061 0.000 0.891 147 T HN 0.684 nan 8.240 nan 0.000 0.533 148 V N 2.266 122.256 119.914 0.127 0.000 3.103 148 V HA 0.905 5.023 4.120 -0.002 0.000 0.318 148 V C -0.488 175.667 176.094 0.103 0.000 1.114 148 V CA -1.442 60.938 62.300 0.134 0.000 1.020 148 V CB 1.361 33.315 31.823 0.219 0.000 1.085 148 V HN 0.677 nan 8.190 nan 0.000 0.446 149 L N 0.341 121.539 121.223 -0.042 0.000 2.313 149 L HA 1.020 5.359 4.340 -0.002 0.000 0.268 149 L C 0.399 176.817 176.870 -0.754 0.000 1.010 149 L CA -0.573 54.078 54.840 -0.316 0.000 0.814 149 L CB 1.020 42.897 42.059 -0.303 0.000 1.304 149 L HN 0.926 nan 8.230 nan 0.000 0.441 150 G N 0.143 108.050 108.800 -1.488 0.000 2.391 150 G HA2 0.299 4.258 3.960 -0.002 0.000 0.305 150 G HA3 0.299 4.258 3.960 -0.002 0.000 0.305 150 G C -1.187 173.449 174.900 -0.440 0.000 1.072 150 G CA -0.169 43.982 45.100 -1.581 0.000 1.016 150 G HN 0.558 nan 8.290 nan 0.000 0.418 151 Y N 3.726 123.849 120.300 -0.294 0.000 2.624 151 Y HA 0.284 4.833 4.550 -0.003 0.000 0.354 151 Y C 0.657 176.646 175.900 0.148 0.000 1.051 151 Y CA -0.516 57.539 58.100 -0.076 0.000 1.377 151 Y CB 0.248 38.694 38.460 -0.025 0.000 1.168 151 Y HN 0.305 nan 8.280 nan 0.000 0.525 152 L N 5.690 127.026 121.223 0.189 0.000 2.350 152 L HA 0.381 4.719 4.340 -0.002 0.000 0.275 152 L C -0.688 176.250 176.870 0.113 0.000 1.099 152 L CA -0.227 54.744 54.840 0.219 0.000 0.808 152 L CB 0.703 42.718 42.059 -0.073 0.000 1.149 152 L HN 0.434 nan 8.230 nan 0.000 0.442 153 F N 0.020 120.120 119.950 0.250 0.000 2.603 153 F HA 0.445 4.970 4.527 -0.003 0.000 0.317 153 F C -0.400 175.380 175.800 -0.033 0.000 1.066 153 F CA -0.629 57.412 58.000 0.069 0.000 0.941 153 F CB 1.510 40.449 39.000 -0.101 0.000 1.291 153 F HN 0.142 nan 8.300 nan 0.000 0.472 154 Y N 0.999 121.465 120.300 0.277 0.000 2.304 154 Y HA 0.530 5.079 4.550 -0.001 0.000 0.327 154 Y C -0.135 175.840 175.900 0.125 0.000 1.209 154 Y CA -0.645 57.581 58.100 0.210 0.000 1.299 154 Y CB 0.848 39.465 38.460 0.260 0.000 1.249 154 Y HN 0.099 nan 8.280 nan 0.000 0.519 155 V N 2.603 122.655 119.914 0.230 0.000 2.444 155 V HA 0.533 4.652 4.120 -0.002 0.000 0.294 155 V C 0.453 176.583 176.094 0.060 0.000 1.022 155 V CA -1.123 61.211 62.300 0.058 0.000 0.850 155 V CB 1.287 33.117 31.823 0.012 0.000 0.992 155 V HN 0.980 nan 8.190 nan 0.000 0.426 156 G N 1.657 110.459 108.800 0.004 0.000 2.569 156 G HA2 0.257 4.216 3.960 -0.002 0.000 0.249 156 G HA3 0.257 4.216 3.960 -0.002 0.000 0.249 156 G C -0.295 174.580 174.900 -0.042 0.000 1.216 156 G CA -0.194 44.954 45.100 0.080 0.000 0.845 156 G HN 0.721 nan 8.290 nan 0.000 0.568 157 D N 0.777 121.182 120.400 0.008 0.000 2.348 157 D HA 0.002 4.640 4.640 -0.002 0.000 0.259 157 D C 1.655 177.792 176.300 -0.272 0.000 1.296 157 D CA -0.449 53.483 54.000 -0.114 0.000 0.931 157 D CB 0.505 41.267 40.800 -0.062 0.000 1.067 157 D HN 0.462 nan 8.370 nan 0.000 0.503 158 D N 3.243 123.423 120.400 -0.366 0.000 2.265 158 D HA -0.232 4.406 4.640 -0.002 0.000 0.208 158 D C 0.951 177.076 176.300 -0.292 0.000 0.977 158 D CA 0.842 54.544 54.000 -0.498 0.000 0.871 158 D CB 0.158 40.626 40.800 -0.554 0.000 0.925 158 D HN 0.423 nan 8.370 nan 0.000 0.485 159 K N 0.257 120.530 120.400 -0.211 0.000 2.148 159 K HA 0.034 4.353 4.320 -0.002 0.000 0.204 159 K C 2.328 178.819 176.600 -0.182 0.000 1.050 159 K CA 0.511 56.706 56.287 -0.154 0.000 0.942 159 K CB 0.032 32.470 32.500 -0.104 0.000 0.724 159 K HN 0.190 nan 8.250 nan 0.000 0.446 160 I N 1.532 121.959 120.570 -0.239 0.000 2.916 160 I HA -0.140 4.028 4.170 -0.002 0.000 0.267 160 I C 1.113 177.009 176.117 -0.368 0.000 1.263 160 I CA 0.554 61.697 61.300 -0.262 0.000 1.471 160 I CB -0.311 37.483 38.000 -0.344 0.000 1.089 160 I HN 0.249 nan 8.210 nan 0.000 0.468 161 T N -3.235 110.985 114.554 -0.558 0.000 2.952 161 T HA 0.238 4.586 4.350 -0.002 0.000 0.286 161 T C 0.460 174.846 174.700 -0.523 0.000 1.024 161 T CA -0.589 60.867 62.100 -1.072 0.000 1.029 161 T CB 1.855 70.079 68.868 -1.072 0.000 1.094 161 T HN 0.140 nan 8.240 nan 0.000 0.515 162 D N 0.105 120.236 120.400 -0.450 0.000 2.379 162 D HA 0.113 4.752 4.640 -0.002 0.000 0.208 162 D C 0.567 176.828 176.300 -0.064 0.000 1.065 162 D CA -0.336 53.600 54.000 -0.106 0.000 0.848 162 D CB -0.481 40.351 40.800 0.054 0.000 0.949 162 D HN 0.491 nan 8.370 nan 0.000 0.509 163 L N 1.283 122.436 121.223 -0.116 0.000 2.514 163 L HA 0.171 4.510 4.340 -0.002 0.000 0.280 163 L C -1.895 174.906 176.870 -0.115 0.000 1.223 163 L CA -1.235 53.548 54.840 -0.095 0.000 0.864 163 L CB 0.302 42.269 42.059 -0.153 0.000 1.118 163 L HN -0.081 nan 8.230 nan 0.000 0.494 164 P HA 0.134 nan 4.420 nan 0.000 0.260 164 P C -1.264 175.850 177.300 -0.311 0.000 1.651 164 P CA -0.118 62.904 63.100 -0.131 0.000 1.139 164 P CB -0.206 31.488 31.700 -0.009 0.000 1.756 165 Y N 0.428 120.619 120.300 -0.182 0.000 2.309 165 Y HA 0.179 4.727 4.550 -0.003 0.000 0.327 165 Y C 1.552 177.353 175.900 -0.164 0.000 1.172 165 Y CA -0.196 57.787 58.100 -0.195 0.000 1.280 165 Y CB 0.923 39.279 38.460 -0.174 0.000 1.234 165 Y HN 0.291 nan 8.280 nan 0.000 0.512 166 Q N 3.256 123.032 119.800 -0.040 0.000 2.289 166 Q HA 0.019 4.358 4.340 -0.002 0.000 0.273 166 Q C -0.696 175.267 176.000 -0.062 0.000 1.029 166 Q CA -0.672 55.046 55.803 -0.142 0.000 0.896 166 Q CB 0.626 29.177 28.738 -0.311 0.000 1.182 166 Q HN 0.550 nan 8.270 nan 0.000 0.385 167 Q N 3.852 123.612 119.800 -0.067 0.000 2.354 167 Q HA 0.341 4.680 4.340 -0.002 0.000 0.244 167 Q C -2.176 173.797 176.000 -0.045 0.000 0.969 167 Q CA -1.899 53.877 55.803 -0.045 0.000 0.885 167 Q CB 0.372 29.087 28.738 -0.037 0.000 1.241 167 Q HN 0.578 nan 8.270 nan 0.000 0.461 168 P HA 0.003 nan 4.420 nan 0.000 0.267 168 P C -0.796 176.497 177.300 -0.012 0.000 1.200 168 P CA -0.001 63.082 63.100 -0.028 0.000 0.772 168 P CB 0.440 32.123 31.700 -0.029 0.000 0.855 169 V N 2.995 122.915 119.914 0.010 0.000 2.318 169 V HA 0.243 4.361 4.120 -0.002 0.000 0.271 169 V C 0.819 176.947 176.094 0.056 0.000 1.030 169 V CA -0.374 61.940 62.300 0.023 0.000 0.844 169 V CB 0.425 32.250 31.823 0.004 0.000 1.015 169 V HN 0.669 nan 8.190 nan 0.000 0.460 170 T N 1.316 115.891 114.554 0.035 0.000 2.847 170 T HA 0.639 4.987 4.350 -0.002 0.000 0.279 170 T C 1.295 176.023 174.700 0.047 0.000 0.984 170 T CA 0.347 62.469 62.100 0.037 0.000 0.988 170 T CB 1.564 70.441 68.868 0.016 0.000 1.040 170 T HN 1.458 nan 8.240 nan 0.000 0.528 171 G N 0.789 109.613 108.800 0.041 0.000 2.396 171 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.242 171 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.242 171 G C 0.467 175.406 174.900 0.065 0.000 1.069 171 G CA 0.762 45.887 45.100 0.041 0.000 0.633 171 G HN 0.949 nan 8.290 nan 0.000 0.517 172 K N 0.359 120.826 120.400 0.112 0.000 2.991 172 K HA 0.348 4.667 4.320 -0.002 0.000 0.338 172 K C 1.019 177.729 176.600 0.184 0.000 1.038 172 K CA -0.057 56.345 56.287 0.192 0.000 1.099 172 K CB -0.208 32.487 32.500 0.325 0.000 1.090 172 K HN 0.362 nan 8.250 nan 0.000 0.449 173 H N 0.937 120.100 119.070 0.156 0.000 2.732 173 H HA -0.027 4.528 4.556 -0.002 0.000 0.351 173 H C 0.343 175.676 175.328 0.009 0.000 1.090 173 H CA 0.547 56.604 56.048 0.015 0.000 1.431 173 H CB 1.169 30.851 29.762 -0.133 0.000 1.447 173 H HN 0.616 nan 8.280 nan 0.000 0.582 174 E N 4.750 124.746 120.200 -0.339 0.000 2.331 174 E HA -0.172 4.176 4.350 -0.002 0.000 0.199 174 E C 1.764 178.402 176.600 0.064 0.000 1.008 174 E CA 0.742 57.071 56.400 -0.120 0.000 0.843 174 E CB -0.017 29.581 29.700 -0.169 0.000 0.761 174 E HN 0.718 nan 8.360 nan 0.000 0.507 175 W N 0.089 121.408 121.300 0.033 0.000 2.378 175 W HA -0.230 4.429 4.660 -0.003 0.000 0.313 175 W C 0.883 177.376 176.519 -0.044 0.000 1.197 175 W CA 1.069 58.401 57.345 -0.022 0.000 1.304 175 W CB -0.474 28.924 29.460 -0.103 0.000 1.148 175 W HN 0.128 nan 8.180 nan 0.000 0.494 176 Y N 0.841 121.128 120.300 -0.022 0.000 2.569 176 Y HA -0.228 4.321 4.550 -0.002 0.000 0.293 176 Y C 2.195 177.996 175.900 -0.165 0.000 1.144 176 Y CA 1.182 59.185 58.100 -0.162 0.000 1.321 176 Y CB -0.501 37.965 38.460 0.009 0.000 0.982 176 Y HN -0.001 nan 8.280 nan 0.000 0.558 177 D N -0.191 120.205 120.400 -0.008 0.000 2.490 177 D HA -0.064 4.574 4.640 -0.002 0.000 0.244 177 D C 1.755 178.007 176.300 -0.080 0.000 0.979 177 D CA 0.453 54.441 54.000 -0.021 0.000 0.924 177 D CB -0.060 40.746 40.800 0.010 0.000 1.075 177 D HN 0.212 nan 8.370 nan 0.000 0.488 178 I N 1.081 121.585 120.570 -0.111 0.000 2.617 178 I HA -0.032 4.137 4.170 -0.002 0.000 0.256 178 I C 2.202 178.214 176.117 -0.174 0.000 1.167 178 I CA 0.702 61.946 61.300 -0.094 0.000 1.469 178 I CB -0.166 37.831 38.000 -0.005 0.000 1.098 178 I HN 0.024 nan 8.210 nan 0.000 0.436 179 R N -0.221 120.018 120.500 -0.435 0.000 2.235 179 R HA 0.019 4.357 4.340 -0.002 0.000 0.213 179 R C 1.549 177.815 176.300 -0.056 0.000 1.059 179 R CA 0.700 56.527 56.100 -0.456 0.000 0.997 179 R CB -0.343 29.189 30.300 -1.279 0.000 0.884 179 R HN 0.148 nan 8.270 nan 0.000 0.462 180 R N 0.961 121.402 120.500 -0.099 0.000 2.312 180 R HA 0.218 4.557 4.340 -0.002 0.000 0.205 180 R C 0.099 176.362 176.300 -0.063 0.000 0.904 180 R CA 0.233 56.302 56.100 -0.053 0.000 1.052 180 R CB 0.314 30.582 30.300 -0.054 0.000 1.014 180 R HN 0.234 nan 8.270 nan 0.000 0.503 181 K N 1.169 121.539 120.400 -0.050 0.000 2.109 181 K HA 0.190 4.508 4.320 -0.002 0.000 0.243 181 K C 0.337 176.924 176.600 -0.022 0.000 1.006 181 K CA -0.575 55.688 56.287 -0.040 0.000 0.917 181 K CB 1.166 33.651 32.500 -0.026 0.000 1.081 181 K HN -0.215 nan 8.250 nan 0.000 0.468 182 K N 0.596 120.986 120.400 -0.016 0.000 2.414 182 K HA 0.173 4.492 4.320 -0.002 0.000 0.272 182 K C -0.793 175.845 176.600 0.063 0.000 0.993 182 K CA 0.091 56.388 56.287 0.018 0.000 0.964 182 K CB 0.618 33.131 32.500 0.023 0.000 0.925 182 K HN 0.683 nan 8.250 nan 0.000 0.487 186 T N 0.297 114.860 114.554 0.015 0.000 2.635 186 T HA -0.259 4.089 4.350 -0.002 0.000 0.267 186 T C 1.626 176.316 174.700 -0.017 0.000 1.040 186 T CA 2.534 64.638 62.100 0.007 0.000 1.156 186 T CB -0.334 68.537 68.868 0.005 0.000 0.863 186 T HN 0.494 nan 8.240 nan 0.000 0.430 187 Q N 1.275 121.068 119.800 -0.011 0.000 2.096 187 Q HA -0.021 4.318 4.340 -0.002 0.000 0.204 187 Q C 2.288 178.271 176.000 -0.028 0.000 0.982 187 Q CA 1.917 57.705 55.803 -0.025 0.000 0.850 187 Q CB -0.754 27.977 28.738 -0.011 0.000 0.901 187 Q HN 0.551 nan 8.270 nan 0.000 0.422 188 A N -0.918 121.901 122.820 -0.002 0.000 2.015 188 A HA -0.066 4.253 4.320 -0.002 0.000 0.219 188 A C 2.174 179.761 177.584 0.005 0.000 1.163 188 A CA 1.383 53.429 52.037 0.016 0.000 0.646 188 A CB -0.428 18.600 19.000 0.048 0.000 0.806 188 A HN 0.272 nan 8.150 nan 0.000 0.448 189 V N -0.476 119.413 119.914 -0.041 0.000 2.407 189 V HA -0.185 3.934 4.120 -0.002 0.000 0.245 189 V C 2.315 178.337 176.094 -0.119 0.000 1.041 189 V CA 1.676 63.912 62.300 -0.107 0.000 1.040 189 V CB -0.634 31.037 31.823 -0.254 0.000 0.671 189 V HN 0.488 nan 8.190 nan 0.000 0.455 190 I N 0.417 120.920 120.570 -0.111 0.000 2.163 190 I HA -0.252 3.917 4.170 -0.002 0.000 0.243 190 I C 2.463 178.540 176.117 -0.066 0.000 1.085 190 I CA 1.719 62.949 61.300 -0.117 0.000 1.347 190 I CB -0.442 37.451 38.000 -0.179 0.000 1.044 190 I HN 0.348 nan 8.210 nan 0.000 0.408 191 E N -0.169 120.007 120.200 -0.041 0.000 2.265 191 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 191 E C 2.239 178.886 176.600 0.080 0.000 0.996 191 E CA 0.826 57.234 56.400 0.012 0.000 0.832 191 E CB -0.136 29.570 29.700 0.009 0.000 0.756 191 E HN 0.482 nan 8.360 nan 0.000 0.491 192 L N 0.124 121.395 121.223 0.080 0.000 2.131 192 L HA -0.058 4.281 4.340 -0.002 0.000 0.206 192 L C 2.476 179.426 176.870 0.134 0.000 1.087 192 L CA 0.739 55.707 54.840 0.214 0.000 0.767 192 L CB -0.224 41.970 42.059 0.225 0.000 0.917 192 L HN 0.116 nan 8.230 nan 0.000 0.441 193 A N -0.020 122.723 122.820 -0.129 0.000 1.898 193 A HA -0.114 4.204 4.320 -0.002 0.000 0.216 193 A C 2.504 180.031 177.584 -0.095 0.000 1.181 193 A CA 1.544 53.292 52.037 -0.483 0.000 0.620 193 A CB -0.651 17.654 19.000 -1.158 0.000 0.819 193 A HN 0.367 nan 8.150 nan 0.000 0.442 194 A N 0.024 122.924 122.820 0.134 0.000 1.877 194 A HA 0.145 4.463 4.320 -0.002 0.000 0.216 194 A C 2.522 180.234 177.584 0.214 0.000 1.186 194 A CA 2.184 54.406 52.037 0.309 0.000 0.620 194 A CB -1.097 18.047 19.000 0.240 0.000 0.822 194 A HN 1.067 nan 8.150 nan 0.000 0.443 195 A N 0.240 123.180 122.820 0.199 0.000 1.933 195 A HA -0.089 4.229 4.320 -0.002 0.000 0.218 195 A C 2.462 180.106 177.584 0.100 0.000 1.175 195 A CA 2.352 54.551 52.037 0.271 0.000 0.628 195 A CB -0.894 18.356 19.000 0.417 0.000 0.814 195 A HN 0.921 nan 8.150 nan 0.000 0.444 196 S N -0.815 114.813 115.700 -0.120 0.000 2.436 196 S HA -0.037 4.431 4.470 -0.002 0.000 0.228 196 S C 1.899 176.548 174.600 0.081 0.000 1.014 196 S CA 1.075 59.066 58.200 -0.348 0.000 0.950 196 S CB -0.109 62.794 63.200 -0.495 0.000 0.784 196 S HN 0.417 nan 8.310 nan 0.000 0.504 197 K N 1.662 122.190 120.400 0.215 0.000 2.062 197 K HA -0.059 4.260 4.320 -0.002 0.000 0.205 197 K C 1.820 178.434 176.600 0.024 0.000 1.051 197 K CA 1.694 58.107 56.287 0.210 0.000 0.941 197 K CB -0.675 32.060 32.500 0.393 0.000 0.719 197 K HN 0.475 nan 8.250 nan 0.000 0.440 198 D N 0.134 120.566 120.400 0.052 0.000 2.144 198 D HA -0.140 4.499 4.640 -0.002 0.000 0.200 198 D C 2.041 178.240 176.300 -0.168 0.000 0.978 198 D CA 0.950 54.960 54.000 0.018 0.000 0.833 198 D CB 0.204 41.088 40.800 0.140 0.000 0.961 198 D HN -0.043 nan 8.370 nan 0.000 0.470 199 R N -0.995 119.259 120.500 -0.409 0.000 2.075 199 R HA -0.059 4.280 4.340 -0.002 0.000 0.226 199 R C 1.275 177.044 176.300 -0.884 0.000 1.114 199 R CA 1.226 56.782 56.100 -0.907 0.000 0.972 199 R CB -0.188 29.226 30.300 -1.478 0.000 0.869 199 R HN 0.400 nan 8.270 nan 0.000 0.437 200 Y N -2.007 117.967 120.300 -0.545 0.000 2.535 200 Y HA 0.289 4.838 4.550 -0.002 0.000 0.264 200 Y C 1.083 176.553 175.900 -0.716 0.000 1.087 200 Y CA 0.277 57.967 58.100 -0.685 0.000 1.285 200 Y CB 0.670 38.504 38.460 -1.044 0.000 1.200 200 Y HN 0.245 nan 8.280 nan 0.000 0.514 201 G N 1.037 109.542 108.800 -0.491 0.000 2.370 201 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.268 201 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.268 201 G C -0.572 174.129 174.900 -0.331 0.000 1.122 201 G CA -0.633 44.283 45.100 -0.306 0.000 0.963 201 G HN 0.090 nan 8.290 nan 0.000 0.500 202 F N -0.495 119.356 119.950 -0.165 0.000 2.418 202 F HA 0.615 5.142 4.527 -0.001 0.000 0.341 202 F C 1.330 176.921 175.800 -0.348 0.000 1.120 202 F CA -0.602 57.181 58.000 -0.362 0.000 1.232 202 F CB 1.400 39.941 39.000 -0.765 0.000 1.175 202 F HN -0.002 nan 8.300 nan 0.000 0.569 203 K N 0.713 121.053 120.400 -0.101 0.000 2.413 203 K HA 0.204 4.522 4.320 -0.002 0.000 0.204 203 K C -1.249 175.230 176.600 -0.200 0.000 1.041 203 K CA 0.120 56.344 56.287 -0.106 0.000 1.082 203 K CB 0.272 32.757 32.500 -0.026 0.000 0.871 203 K HN 0.462 nan 8.250 nan 0.000 0.535 204 D N -0.037 120.123 120.400 -0.400 0.000 2.936 204 D HA 0.219 4.858 4.640 -0.002 0.000 0.238 204 D C -0.913 174.945 176.300 -0.738 0.000 1.248 204 D CA -0.418 53.340 54.000 -0.403 0.000 0.903 204 D CB 1.475 42.138 40.800 -0.228 0.000 1.544 204 D HN -0.190 nan 8.370 nan 0.000 0.543 205 F N 1.077 120.849 119.950 -0.297 0.000 2.520 205 F HA 0.369 4.895 4.527 -0.002 0.000 0.322 205 F C 0.445 176.012 175.800 -0.387 0.000 1.103 205 F CA -0.839 56.930 58.000 -0.385 0.000 0.926 205 F CB 2.417 41.197 39.000 -0.367 0.000 1.154 205 F HN 0.032 nan 8.300 nan 0.000 0.453 206 K N 3.314 123.563 120.400 -0.252 0.000 2.292 206 K HA 0.706 5.025 4.320 -0.002 0.000 0.257 206 K C -1.918 174.455 176.600 -0.377 0.000 0.940 206 K CA -0.806 55.230 56.287 -0.418 0.000 0.811 206 K CB 1.596 33.652 32.500 -0.741 0.000 1.120 206 K HN 0.613 nan 8.250 nan 0.000 0.428 207 L N 3.813 124.856 121.223 -0.300 0.000 2.313 207 L HA 0.440 4.779 4.340 -0.002 0.000 0.283 207 L C -0.921 175.807 176.870 -0.236 0.000 1.013 207 L CA -0.508 54.179 54.840 -0.254 0.000 0.816 207 L CB 1.248 43.194 42.059 -0.189 0.000 1.236 207 L HN 0.527 nan 8.230 nan 0.000 0.419 208 K N 3.543 123.756 120.400 -0.312 0.000 2.363 208 K HA 0.520 4.839 4.320 -0.002 0.000 0.289 208 K C 0.149 176.745 176.600 -0.005 0.000 1.063 208 K CA 0.487 56.634 56.287 -0.234 0.000 0.967 208 K CB 0.241 32.379 32.500 -0.604 0.000 0.987 208 K HN 0.807 nan 8.250 nan 0.000 0.473 209 G N 1.684 110.482 108.800 -0.004 0.000 2.606 209 G HA2 0.472 4.430 3.960 -0.002 0.000 0.262 209 G HA3 0.472 4.430 3.960 -0.002 0.000 0.262 209 G C 0.355 175.255 174.900 -0.000 0.000 1.394 209 G CA -0.478 44.660 45.100 0.064 0.000 1.044 209 G HN 1.022 nan 8.290 nan 0.000 0.553 210 G N -2.583 106.202 108.800 -0.024 0.000 2.153 210 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.252 210 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.252 210 G C 0.819 175.713 174.900 -0.009 0.000 0.994 210 G CA 0.793 45.865 45.100 -0.046 0.000 0.698 210 G HN 1.042 nan 8.290 nan 0.000 0.521 211 V N -1.416 118.486 119.914 -0.019 0.000 2.581 211 V HA 0.439 4.557 4.120 -0.002 0.000 0.240 211 V C 1.382 177.194 176.094 -0.469 0.000 1.054 211 V CA 1.494 63.638 62.300 -0.260 0.000 1.076 211 V CB -0.287 31.339 31.823 -0.329 0.000 0.748 211 V HN 0.268 nan 8.190 nan 0.000 0.474 212 F N -0.453 119.423 119.950 -0.124 0.000 2.611 212 F HA 0.534 5.059 4.527 -0.004 0.000 0.374 212 F C 0.472 176.293 175.800 0.035 0.000 1.110 212 F CA -1.269 56.678 58.000 -0.089 0.000 1.090 212 F CB 0.339 39.233 39.000 -0.177 0.000 1.388 212 F HN -0.154 nan 8.300 nan 0.000 0.501 213 E N 0.198 120.555 120.200 0.261 0.000 2.414 213 E HA 0.164 4.513 4.350 -0.002 0.000 0.263 213 E C 1.146 177.851 176.600 0.176 0.000 1.000 213 E CA 0.604 57.103 56.400 0.165 0.000 0.914 213 E CB 0.423 30.179 29.700 0.094 0.000 0.948 213 E HN 0.733 nan 8.360 nan 0.000 0.444 214 G N 2.753 111.632 108.800 0.131 0.000 2.606 214 G HA2 -0.434 3.524 3.960 -0.002 0.000 0.221 214 G HA3 -0.434 3.524 3.960 -0.002 0.000 0.221 214 G C 1.593 176.456 174.900 -0.061 0.000 1.152 214 G CA 1.508 46.586 45.100 -0.036 0.000 0.765 214 G HN 0.607 nan 8.290 nan 0.000 0.595 215 S N 0.291 115.941 115.700 -0.082 0.000 2.370 215 S HA -0.105 4.364 4.470 -0.002 0.000 0.226 215 S C 2.095 176.701 174.600 0.010 0.000 1.033 215 S CA 1.792 59.961 58.200 -0.052 0.000 1.011 215 S CB -0.317 62.852 63.200 -0.052 0.000 0.852 215 S HN 0.486 nan 8.310 nan 0.000 0.457 216 K N 1.094 121.516 120.400 0.037 0.000 2.155 216 K HA -0.022 4.297 4.320 -0.002 0.000 0.203 216 K C 2.154 178.795 176.600 0.068 0.000 1.052 216 K CA 1.227 57.525 56.287 0.018 0.000 0.948 216 K CB -0.065 32.414 32.500 -0.035 0.000 0.728 216 K HN 0.573 nan 8.250 nan 0.000 0.448 217 E N 0.438 120.740 120.200 0.170 0.000 2.112 217 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 217 E C 1.910 178.636 176.600 0.209 0.000 0.979 217 E CA 0.472 57.034 56.400 0.270 0.000 0.814 217 E CB 0.095 30.031 29.700 0.393 0.000 0.762 217 E HN 0.217 nan 8.360 nan 0.000 0.460 218 I N 2.349 123.020 120.570 0.168 0.000 2.194 218 I HA -0.263 3.905 4.170 -0.002 0.000 0.246 218 I C 1.702 177.862 176.117 0.072 0.000 1.093 218 I CA 1.485 62.850 61.300 0.109 0.000 1.355 218 I CB -0.978 37.044 38.000 0.035 0.000 1.046 218 I HN 0.085 nan 8.210 nan 0.000 0.413 219 D N 0.468 120.902 120.400 0.056 0.000 2.123 219 D HA -0.151 4.488 4.640 -0.002 0.000 0.196 219 D C 2.153 178.480 176.300 0.045 0.000 0.992 219 D CA 1.768 55.790 54.000 0.037 0.000 0.833 219 D CB -0.404 40.408 40.800 0.019 0.000 0.954 219 D HN 0.296 nan 8.370 nan 0.000 0.455 220 T N 0.865 115.455 114.554 0.060 0.000 2.746 220 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 220 T C 2.280 176.995 174.700 0.024 0.000 1.039 220 T CA 1.726 63.849 62.100 0.039 0.000 1.142 220 T CB -0.408 68.487 68.868 0.045 0.000 0.866 220 T HN 0.190 nan 8.240 nan 0.000 0.444 221 V N 0.016 119.952 119.914 0.036 0.000 2.515 221 V HA -0.024 4.094 4.120 -0.002 0.000 0.250 221 V C 2.236 178.355 176.094 0.041 0.000 1.058 221 V CA 1.125 63.439 62.300 0.025 0.000 1.064 221 V CB -1.089 30.752 31.823 0.030 0.000 0.675 221 V HN 0.430 nan 8.190 nan 0.000 0.461 222 I N 0.321 120.918 120.570 0.046 0.000 2.179 222 I HA -0.132 4.037 4.170 -0.002 0.000 0.242 222 I C 2.896 179.049 176.117 0.059 0.000 1.088 222 I CA 1.732 63.059 61.300 0.044 0.000 1.357 222 I CB -0.384 37.636 38.000 0.034 0.000 1.051 222 I HN 0.278 nan 8.210 nan 0.000 0.409 223 E N 0.544 120.786 120.200 0.070 0.000 2.204 223 E HA -0.122 4.226 4.350 -0.002 0.000 0.194 223 E C 2.304 179.016 176.600 0.188 0.000 0.989 223 E CA 0.920 57.391 56.400 0.119 0.000 0.824 223 E CB -0.179 29.590 29.700 0.115 0.000 0.756 223 E HN 0.515 nan 8.360 nan 0.000 0.477 224 L N 0.568 121.872 121.223 0.134 0.000 2.141 224 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 224 L C 2.487 179.510 176.870 0.254 0.000 1.094 224 L CA 0.866 55.819 54.840 0.188 0.000 0.763 224 L CB -0.164 41.913 42.059 0.030 0.000 0.908 224 L HN -0.042 nan 8.230 nan 0.000 0.437 225 K N 0.285 120.776 120.400 0.151 0.000 2.228 225 K HA -0.071 4.248 4.320 -0.002 0.000 0.202 225 K C 1.953 178.609 176.600 0.093 0.000 1.051 225 K CA 0.830 57.193 56.287 0.126 0.000 0.960 225 K CB 0.232 32.776 32.500 0.073 0.000 0.743 225 K HN 0.285 nan 8.250 nan 0.000 0.458 226 K N -0.688 119.752 120.400 0.067 0.000 2.031 226 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 226 K C 2.031 178.570 176.600 -0.101 0.000 1.049 226 K CA 1.337 57.607 56.287 -0.027 0.000 0.939 226 K CB -0.162 32.302 32.500 -0.060 0.000 0.717 226 K HN 0.219 nan 8.250 nan 0.000 0.438 227 H N -1.342 117.715 119.070 -0.022 0.000 2.403 227 H HA 0.033 4.587 4.556 -0.003 0.000 0.298 227 H C -0.109 174.980 175.328 -0.399 0.000 1.059 227 H CA 0.949 56.879 56.048 -0.197 0.000 1.363 227 H CB 0.281 29.936 29.762 -0.178 0.000 1.410 227 H HN -0.035 nan 8.280 nan 0.000 0.528 228 F N 0.944 120.983 119.950 0.148 0.000 2.453 228 F HA 0.251 4.776 4.527 -0.003 0.000 0.358 228 F C -1.775 174.080 175.800 0.091 0.000 1.129 228 F CA -2.367 55.714 58.000 0.135 0.000 1.200 228 F CB 1.654 40.779 39.000 0.209 0.000 1.431 228 F HN 0.026 nan 8.300 nan 0.000 0.503 229 P HA -0.095 nan 4.420 nan 0.000 0.222 229 P C 0.842 178.207 177.300 0.109 0.000 1.153 229 P CA 1.229 64.390 63.100 0.102 0.000 0.798 229 P CB 0.586 32.311 31.700 0.042 0.000 0.796 230 D N 0.145 120.626 120.400 0.135 0.000 2.194 230 D HA 0.035 4.673 4.640 -0.002 0.000 0.204 230 D C 1.094 177.462 176.300 0.112 0.000 0.964 230 D CA 0.406 54.473 54.000 0.111 0.000 0.846 230 D CB -0.019 40.846 40.800 0.109 0.000 0.962 230 D HN 0.092 nan 8.370 nan 0.000 0.490 231 A N 0.989 123.915 122.820 0.175 0.000 2.425 231 A HA 0.188 4.506 4.320 -0.002 0.000 0.242 231 A C 0.343 177.960 177.584 0.055 0.000 1.077 231 A CA 0.031 52.133 52.037 0.108 0.000 0.781 231 A CB 0.283 19.392 19.000 0.182 0.000 1.020 231 A HN 0.033 nan 8.150 nan 0.000 0.494 232 R N 0.759 121.245 120.500 -0.022 0.000 2.210 232 R HA 0.383 4.722 4.340 -0.002 0.000 0.338 232 R C -1.208 175.036 176.300 -0.094 0.000 1.062 232 R CA -0.039 56.029 56.100 -0.054 0.000 0.902 232 R CB 0.382 30.641 30.300 -0.068 0.000 1.050 232 R HN 0.603 nan 8.270 nan 0.000 0.461 233 I N 2.570 123.092 120.570 -0.080 0.000 2.359 233 I HA 0.259 4.427 4.170 -0.002 0.000 0.294 233 I C 0.514 176.498 176.117 -0.222 0.000 0.987 233 I CA 0.204 61.447 61.300 -0.094 0.000 1.225 233 I CB 1.872 39.864 38.000 -0.013 0.000 1.366 233 I HN 0.658 nan 8.210 nan 0.000 0.466 234 T N 3.661 118.040 114.554 -0.291 0.000 2.812 234 T HA 0.847 5.196 4.350 -0.002 0.000 0.294 234 T C -1.192 173.363 174.700 -0.243 0.000 1.159 234 T CA -0.851 61.000 62.100 -0.415 0.000 1.008 234 T CB 1.643 69.972 68.868 -0.898 0.000 1.289 234 T HN 0.341 nan 8.240 nan 0.000 0.514 235 L N 0.518 121.633 121.223 -0.179 0.000 2.466 235 L HA 0.754 5.093 4.340 -0.002 0.000 0.258 235 L C -2.021 174.778 176.870 -0.118 0.000 0.973 235 L CA -0.287 54.487 54.840 -0.109 0.000 0.826 235 L CB 2.451 44.509 42.059 -0.001 0.000 1.372 235 L HN 0.933 nan 8.230 nan 0.000 0.409 236 D N 4.207 124.518 120.400 -0.148 0.000 2.378 236 D HA 0.450 5.089 4.640 -0.002 0.000 0.265 236 D C -2.269 173.893 176.300 -0.231 0.000 1.229 236 D CA -1.538 52.365 54.000 -0.161 0.000 0.914 236 D CB 1.946 42.698 40.800 -0.079 0.000 1.140 236 D HN 0.278 nan 8.370 nan 0.000 0.516 237 P HA 0.115 nan 4.420 nan 0.000 0.255 237 P C -0.462 176.599 177.300 -0.400 0.000 1.301 237 P CA 0.019 62.762 63.100 -0.595 0.000 0.817 237 P CB -0.303 30.480 31.700 -1.529 0.000 1.259 238 N N -0.291 118.262 118.700 -0.245 0.000 2.721 238 N HA -0.188 4.550 4.740 -0.002 0.000 0.249 238 N C 0.838 176.272 175.510 -0.128 0.000 1.072 238 N CA 0.718 53.696 53.050 -0.120 0.000 0.710 238 N CB -1.637 36.840 38.487 -0.017 0.000 0.993 238 N HN 0.353 nan 8.380 nan 0.000 0.547 239 G N -0.980 107.691 108.800 -0.216 0.000 2.179 239 G HA2 -0.402 3.556 3.960 -0.002 0.000 0.257 239 G HA3 -0.402 3.556 3.960 -0.002 0.000 0.257 239 G C 1.294 176.123 174.900 -0.117 0.000 1.010 239 G CA 0.683 45.688 45.100 -0.158 0.000 0.736 239 G HN 1.124 nan 8.290 nan 0.000 0.513 240 C N -1.515 117.666 119.300 -0.198 0.000 2.594 240 C HA 0.475 4.934 4.460 -0.002 0.000 0.265 240 C C 1.406 176.434 174.990 0.064 0.000 1.351 240 C CA -0.835 58.127 59.018 -0.092 0.000 1.744 240 C CB -0.795 26.881 27.740 -0.107 0.000 1.890 240 C HN 0.418 nan 8.230 nan 0.000 0.551 241 W N 2.903 124.189 121.300 -0.023 0.000 2.237 241 W HA 0.501 5.158 4.660 -0.005 0.000 0.335 241 W C 0.981 177.493 176.519 -0.013 0.000 1.230 241 W CA -0.450 56.886 57.345 -0.015 0.000 1.253 241 W CB 0.257 29.713 29.460 -0.007 0.000 1.129 241 W HN 0.428 nan 8.180 nan 0.000 0.590 242 S N 1.159 116.997 115.700 0.230 0.000 2.655 242 S HA 0.187 4.655 4.470 -0.002 0.000 0.265 242 S C 0.807 175.496 174.600 0.149 0.000 1.240 242 S CA -0.540 57.742 58.200 0.136 0.000 0.986 242 S CB 0.918 64.167 63.200 0.081 0.000 0.985 242 S HN 0.374 nan 8.310 nan 0.000 0.562 243 L N 0.939 122.230 121.223 0.113 0.000 1.961 243 L HA -0.017 4.321 4.340 -0.002 0.000 0.210 243 L C 1.987 178.931 176.870 0.123 0.000 1.072 243 L CA 2.127 57.048 54.840 0.134 0.000 0.749 243 L CB -1.347 40.759 42.059 0.078 0.000 0.889 243 L HN 0.785 nan 8.230 nan 0.000 0.432 244 D N -0.607 119.831 120.400 0.063 0.000 2.149 244 D HA -0.248 4.390 4.640 -0.002 0.000 0.198 244 D C 2.018 178.326 176.300 0.014 0.000 0.990 244 D CA 1.426 55.445 54.000 0.031 0.000 0.839 244 D CB -0.025 40.781 40.800 0.011 0.000 0.948 244 D HN 0.580 nan 8.370 nan 0.000 0.460 245 E N 0.599 120.805 120.200 0.010 0.000 2.031 245 E HA -0.145 4.203 4.350 -0.002 0.000 0.193 245 E C 2.050 178.586 176.600 -0.106 0.000 0.994 245 E CA 1.071 57.431 56.400 -0.068 0.000 0.800 245 E CB -0.011 29.650 29.700 -0.067 0.000 0.752 245 E HN 0.154 nan 8.360 nan 0.000 0.447 246 A N 0.796 123.649 122.820 0.055 0.000 1.972 246 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 246 A C 2.119 179.867 177.584 0.273 0.000 1.169 246 A CA 1.264 53.423 52.037 0.204 0.000 0.635 246 A CB -0.565 18.723 19.000 0.480 0.000 0.810 246 A HN 0.340 nan 8.150 nan 0.000 0.446 247 I N -1.093 119.591 120.570 0.190 0.000 2.233 247 I HA -0.205 3.963 4.170 -0.002 0.000 0.243 247 I C 2.411 178.515 176.117 -0.022 0.000 1.093 247 I CA 0.964 62.289 61.300 0.042 0.000 1.380 247 I CB -0.339 37.656 38.000 -0.009 0.000 1.067 247 I HN 0.252 nan 8.210 nan 0.000 0.413 248 Q N 0.569 120.344 119.800 -0.041 0.000 2.508 248 Q HA -0.053 4.285 4.340 -0.002 0.000 0.214 248 Q C 2.023 177.961 176.000 -0.104 0.000 0.979 248 Q CA 1.096 56.857 55.803 -0.070 0.000 0.911 248 Q CB 0.163 28.857 28.738 -0.073 0.000 0.969 248 Q HN 0.587 nan 8.270 nan 0.000 0.504 249 L N -2.007 119.135 121.223 -0.135 0.000 2.347 249 L HA 0.043 4.381 4.340 -0.002 0.000 0.196 249 L C 1.181 178.013 176.870 -0.063 0.000 1.072 249 L CA 0.231 54.966 54.840 -0.175 0.000 0.817 249 L CB 0.182 41.983 42.059 -0.430 0.000 1.029 249 L HN -0.026 nan 8.230 nan 0.000 0.478 250 C N 1.322 120.632 119.300 0.017 0.000 2.687 250 C HA 0.164 4.623 4.460 -0.002 0.000 0.465 250 C C 1.745 176.734 174.990 -0.001 0.000 1.304 250 C CA -0.549 58.516 59.018 0.080 0.000 1.620 250 C CB -1.297 26.605 27.740 0.268 0.000 2.212 250 C HN 0.260 nan 8.230 nan 0.000 0.616 251 K N 1.615 122.001 120.400 -0.024 0.000 2.107 251 K HA 0.133 4.451 4.320 -0.002 0.000 0.211 251 K C 1.668 178.251 176.600 -0.029 0.000 1.024 251 K CA 0.794 57.055 56.287 -0.043 0.000 0.953 251 K CB -0.667 31.806 32.500 -0.045 0.000 0.831 251 K HN 0.415 nan 8.250 nan 0.000 0.454 252 G N 1.463 110.252 108.800 -0.019 0.000 3.741 252 G HA2 0.336 4.295 3.960 -0.002 0.000 0.263 252 G HA3 0.336 4.295 3.960 -0.002 0.000 0.263 252 G C 0.359 175.259 174.900 0.000 0.000 1.175 252 G CA -0.119 44.974 45.100 -0.011 0.000 1.642 252 G HN 0.113 nan 8.290 nan 0.000 0.644 253 L N -0.645 120.583 121.223 0.009 0.000 3.184 253 L HA 0.208 4.547 4.340 -0.002 0.000 0.283 253 L C 1.774 178.662 176.870 0.029 0.000 1.218 253 L CA -0.335 54.519 54.840 0.024 0.000 1.028 253 L CB 0.186 42.270 42.059 0.041 0.000 1.400 253 L HN 0.152 nan 8.230 nan 0.000 0.591 254 N N 1.758 120.470 118.700 0.019 0.000 2.060 254 N HA -0.232 4.507 4.740 -0.002 0.000 0.195 254 N C 1.126 176.650 175.510 0.024 0.000 1.028 254 N CA 2.422 55.484 53.050 0.022 0.000 0.861 254 N CB 0.068 38.561 38.487 0.010 0.000 1.029 254 N HN 0.551 nan 8.380 nan 0.000 0.428 255 D N 0.171 120.582 120.400 0.019 0.000 2.178 255 D HA -0.071 4.568 4.640 -0.002 0.000 0.202 255 D C 2.038 178.351 176.300 0.021 0.000 0.974 255 D CA 0.581 54.592 54.000 0.019 0.000 0.841 255 D CB -0.593 40.216 40.800 0.015 0.000 0.953 255 D HN 0.089 nan 8.370 nan 0.000 0.478 256 V N 0.317 120.244 119.914 0.022 0.000 2.256 256 V HA -0.033 4.086 4.120 -0.002 0.000 0.240 256 V C 1.366 177.467 176.094 0.012 0.000 1.036 256 V CA 0.673 62.987 62.300 0.023 0.000 1.008 256 V CB -0.483 31.357 31.823 0.028 0.000 0.648 256 V HN 0.163 nan 8.190 nan 0.000 0.453 257 L N 1.049 122.282 121.223 0.016 0.000 2.283 257 L HA 0.148 4.486 4.340 -0.002 0.000 0.287 257 L C 1.584 178.442 176.870 -0.020 0.000 1.073 257 L CA -0.083 54.750 54.840 -0.010 0.000 0.822 257 L CB 1.097 43.179 42.059 0.039 0.000 1.186 257 L HN 0.258 nan 8.230 nan 0.000 0.436 258 T N 2.489 116.987 114.554 -0.092 0.000 2.665 258 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 258 T C -0.052 174.678 174.700 0.050 0.000 1.035 258 T CA 1.725 63.791 62.100 -0.056 0.000 1.151 258 T CB -0.195 68.592 68.868 -0.134 0.000 0.862 258 T HN 0.604 nan 8.240 nan 0.000 0.438 259 Y N -1.782 118.531 120.300 0.021 0.000 2.609 259 Y HA 0.714 5.262 4.550 -0.003 0.000 0.336 259 Y C -1.236 174.690 175.900 0.042 0.000 1.129 259 Y CA -2.175 55.946 58.100 0.036 0.000 1.040 259 Y CB 1.137 39.602 38.460 0.009 0.000 1.310 259 Y HN -0.068 nan 8.280 nan 0.000 0.460 260 A N 2.191 125.206 122.820 0.326 0.000 2.256 260 A HA 0.544 4.863 4.320 -0.002 0.000 0.317 260 A C -0.763 176.930 177.584 0.183 0.000 1.318 260 A CA -0.617 51.552 52.037 0.220 0.000 0.894 260 A CB 0.085 19.237 19.000 0.253 0.000 1.165 260 A HN 0.782 nan 8.150 nan 0.000 0.525 261 E N 2.600 122.897 120.200 0.162 0.000 2.174 261 E HA 0.385 4.734 4.350 -0.002 0.000 0.282 261 E C -0.980 175.568 176.600 -0.086 0.000 0.992 261 E CA -0.685 55.744 56.400 0.049 0.000 0.803 261 E CB 0.526 30.284 29.700 0.097 0.000 1.090 261 E HN 0.491 nan 8.360 nan 0.000 0.396 262 D N 4.268 124.596 120.400 -0.119 0.000 2.886 262 D HA -0.141 4.498 4.640 -0.002 0.000 0.221 262 D C -1.669 174.478 176.300 -0.256 0.000 1.227 262 D CA 0.542 54.446 54.000 -0.160 0.000 0.746 262 D CB -0.320 40.412 40.800 -0.114 0.000 0.935 262 D HN 0.498 nan 8.370 nan 0.000 0.399 263 P HA -0.059 nan 4.420 nan 0.000 0.215 263 P C 0.739 177.893 177.300 -0.243 0.000 1.160 263 P CA 0.778 63.647 63.100 -0.384 0.000 0.869 263 P CB 0.260 31.710 31.700 -0.415 0.000 0.782 264 C N -0.680 118.495 119.300 -0.208 0.000 2.498 264 C HA 0.815 5.273 4.460 -0.002 0.000 0.316 264 C C -0.166 174.792 174.990 -0.053 0.000 1.209 264 C CA -1.169 57.819 59.018 -0.050 0.000 1.518 264 C CB 0.072 27.839 27.740 0.044 0.000 2.147 264 C HN 0.055 nan 8.230 nan 0.000 0.483 265 I N 1.336 121.901 120.570 -0.009 0.000 3.100 265 I HA 0.741 4.910 4.170 -0.002 0.000 0.312 265 I C 1.213 177.355 176.117 0.041 0.000 1.063 265 I CA 0.300 61.604 61.300 0.007 0.000 1.031 265 I CB 1.474 39.477 38.000 0.005 0.000 1.243 265 I HN 1.112 nan 8.210 nan 0.000 0.483 266 G N 2.326 111.158 108.800 0.054 0.000 2.349 266 G HA2 0.321 4.280 3.960 -0.002 0.000 0.232 266 G HA3 0.321 4.280 3.960 -0.002 0.000 0.232 266 G C -0.711 174.238 174.900 0.082 0.000 1.240 266 G CA 0.122 45.270 45.100 0.079 0.000 0.870 266 G HN 0.785 nan 8.290 nan 0.000 0.528 267 E N 0.073 120.344 120.200 0.118 0.000 2.401 267 E HA 0.265 4.614 4.350 -0.002 0.000 0.280 267 E C -0.056 176.649 176.600 0.174 0.000 1.039 267 E CA -0.937 55.531 56.400 0.112 0.000 0.814 267 E CB 0.426 30.183 29.700 0.095 0.000 1.275 267 E HN 0.434 nan 8.360 nan 0.000 0.448 268 N N 0.361 119.134 118.700 0.121 0.000 2.708 268 N HA -0.262 4.476 4.740 -0.002 0.000 0.249 268 N C 0.792 176.314 175.510 0.021 0.000 1.097 268 N CA 1.279 54.401 53.050 0.119 0.000 0.710 268 N CB -1.097 37.514 38.487 0.206 0.000 1.032 268 N HN 1.076 nan 8.380 nan 0.000 0.551 269 G N -2.722 106.056 108.800 -0.036 0.000 2.199 269 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.254 269 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.254 269 G C -0.124 174.618 174.900 -0.263 0.000 0.982 269 G CA 0.450 45.446 45.100 -0.173 0.000 0.632 269 G HN 0.475 nan 8.290 nan 0.000 0.529 270 Y N 1.806 122.113 120.300 0.011 0.000 2.352 270 Y HA 0.592 5.137 4.550 -0.008 0.000 0.326 270 Y C 1.125 177.034 175.900 0.014 0.000 1.166 270 Y CA -0.211 57.897 58.100 0.014 0.000 1.182 270 Y CB 1.522 39.996 38.460 0.024 0.000 1.216 270 Y HN 0.347 nan 8.280 nan 0.000 0.474 271 S N 0.162 115.961 115.700 0.165 0.000 2.669 271 S HA 0.376 4.845 4.470 -0.002 0.000 0.270 271 S C 1.361 176.024 174.600 0.105 0.000 1.225 271 S CA -0.321 57.938 58.200 0.099 0.000 0.991 271 S CB 1.166 64.400 63.200 0.057 0.000 0.987 271 S HN 0.933 nan 8.310 nan 0.000 0.552 272 G N 0.762 109.608 108.800 0.077 0.000 2.440 272 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.218 272 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.218 272 G C 1.511 176.452 174.900 0.069 0.000 1.154 272 G CA 0.589 45.727 45.100 0.063 0.000 0.767 272 G HN 0.785 nan 8.290 nan 0.000 0.552 273 R N 0.377 120.926 120.500 0.082 0.000 2.091 273 R HA -0.044 4.295 4.340 -0.002 0.000 0.238 273 R C 2.585 178.943 176.300 0.097 0.000 1.136 273 R CA 1.585 57.742 56.100 0.095 0.000 0.959 273 R CB -0.253 30.120 30.300 0.121 0.000 0.856 273 R HN 0.499 nan 8.270 nan 0.000 0.437 274 E N 0.213 120.476 120.200 0.105 0.000 2.028 274 E HA -0.096 4.252 4.350 -0.002 0.000 0.190 274 E C 0.890 177.530 176.600 0.066 0.000 0.984 274 E CA 0.390 56.855 56.400 0.109 0.000 0.800 274 E CB 0.030 29.841 29.700 0.185 0.000 0.758 274 E HN 0.073 nan 8.360 nan 0.000 0.448 278 E N -0.602 119.646 120.200 0.080 0.000 2.107 278 E HA -0.052 4.296 4.350 -0.002 0.000 0.191 278 E C 1.628 178.279 176.600 0.084 0.000 0.982 278 E CA 1.355 57.782 56.400 0.044 0.000 0.809 278 E CB -0.161 29.529 29.700 -0.016 0.000 0.756 278 E HN 0.657 nan 8.360 nan 0.000 0.459 279 F N 2.066 122.019 119.950 0.005 0.000 2.075 279 F HA -0.181 4.343 4.527 -0.005 0.000 0.297 279 F C 2.457 178.274 175.800 0.030 0.000 1.113 279 F CA 1.609 59.624 58.000 0.025 0.000 1.218 279 F CB -0.059 38.971 39.000 0.051 0.000 0.984 279 F HN -0.222 nan 8.300 nan 0.000 0.472 280 R N 0.276 120.911 120.500 0.226 0.000 2.096 280 R HA -0.235 4.104 4.340 -0.002 0.000 0.240 280 R C 2.617 178.892 176.300 -0.043 0.000 1.139 280 R CA 2.016 58.179 56.100 0.105 0.000 0.952 280 R CB -0.442 29.956 30.300 0.163 0.000 0.854 280 R HN 0.293 nan 8.270 nan 0.000 0.436 281 R N -0.014 120.475 120.500 -0.019 0.000 2.096 281 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 281 R C 1.977 178.230 176.300 -0.078 0.000 1.127 281 R CA 1.686 57.766 56.100 -0.034 0.000 0.968 281 R CB 0.066 30.358 30.300 -0.012 0.000 0.861 281 R HN 0.211 nan 8.270 nan 0.000 0.440 282 R N -1.265 119.162 120.500 -0.123 0.000 2.280 282 R HA 0.040 4.379 4.340 -0.002 0.000 0.195 282 R C 1.560 177.738 176.300 -0.204 0.000 0.935 282 R CA 1.250 57.268 56.100 -0.137 0.000 1.033 282 R CB 0.532 30.767 30.300 -0.108 0.000 0.964 282 R HN 0.333 nan 8.270 nan 0.000 0.489 283 T N -4.763 109.598 114.554 -0.322 0.000 2.978 283 T HA 0.206 4.554 4.350 -0.002 0.000 0.248 283 T C 1.531 176.110 174.700 -0.202 0.000 1.018 283 T CA 0.454 62.350 62.100 -0.340 0.000 1.026 283 T CB 0.831 69.304 68.868 -0.658 0.000 1.032 283 T HN 0.225 nan 8.240 nan 0.000 0.485 284 G N 2.050 110.754 108.800 -0.161 0.000 2.155 284 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.257 284 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.257 284 G C 0.007 174.892 174.900 -0.026 0.000 0.983 284 G CA 0.157 45.216 45.100 -0.068 0.000 0.676 284 G HN 0.592 nan 8.290 nan 0.000 0.528 285 I N 1.188 121.739 120.570 -0.032 0.000 2.395 285 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 285 I C -1.873 174.339 176.117 0.159 0.000 1.023 285 I CA -3.077 58.273 61.300 0.082 0.000 1.350 285 I CB 0.613 38.704 38.000 0.151 0.000 1.409 285 I HN -0.156 nan 8.210 nan 0.000 0.507 286 P HA 0.118 nan 4.420 nan 0.000 0.268 286 P C -0.231 177.192 177.300 0.204 0.000 1.204 286 P CA 0.022 63.216 63.100 0.157 0.000 0.768 286 P CB 0.340 32.127 31.700 0.145 0.000 0.842 287 T N 0.064 114.705 114.554 0.145 0.000 2.855 287 T HA 0.812 5.161 4.350 -0.002 0.000 0.281 287 T C -0.546 174.135 174.700 -0.031 0.000 1.007 287 T CA -0.886 61.282 62.100 0.115 0.000 1.009 287 T CB 1.668 70.618 68.868 0.138 0.000 0.983 287 T HN 0.365 nan 8.240 nan 0.000 0.455 288 A N 1.633 124.397 122.820 -0.095 0.000 2.380 288 A HA 0.884 5.202 4.320 -0.002 0.000 0.315 288 A C -0.100 177.400 177.584 -0.140 0.000 1.101 288 A CA -0.916 50.979 52.037 -0.237 0.000 0.771 288 A CB 2.019 20.676 19.000 -0.571 0.000 1.287 288 A HN 1.026 nan 8.150 nan 0.000 0.436 289 T N 1.079 115.546 114.554 -0.145 0.000 2.933 289 T HA 0.555 4.904 4.350 -0.002 0.000 0.305 289 T C -1.003 173.634 174.700 -0.105 0.000 1.092 289 T CA -0.730 61.312 62.100 -0.096 0.000 1.008 289 T CB 0.727 69.567 68.868 -0.046 0.000 1.102 289 T HN 1.003 nan 8.240 nan 0.000 0.469 293 A N 2.016 124.895 122.820 0.098 0.000 3.317 293 A HA 0.596 4.915 4.320 -0.002 0.000 0.307 293 A C 0.835 178.565 177.584 0.243 0.000 1.003 293 A CA 0.398 52.523 52.037 0.148 0.000 0.882 293 A CB -0.516 18.562 19.000 0.130 0.000 1.136 293 A HN 0.419 nan 8.150 nan 0.000 0.488 294 T N -2.404 112.234 114.554 0.140 0.000 3.081 294 T HA 0.193 4.542 4.350 -0.002 0.000 0.250 294 T C 0.512 174.946 174.700 -0.444 0.000 1.100 294 T CA 0.707 62.845 62.100 0.064 0.000 1.038 294 T CB -0.602 68.284 68.868 0.030 0.000 0.962 294 T HN 0.733 nan 8.240 nan 0.000 0.516 295 N N -1.733 116.746 118.700 -0.369 0.000 3.039 295 N HA 0.323 5.062 4.740 -0.002 0.000 0.257 295 N C -0.377 175.009 175.510 -0.207 0.000 1.497 295 N CA -1.235 51.384 53.050 -0.719 0.000 0.861 295 N CB -0.051 38.194 38.487 -0.403 0.000 1.479 295 N HN 0.035 nan 8.380 nan 0.000 0.547 296 W N -0.395 120.917 121.300 0.019 0.000 2.402 296 W HA 0.205 4.864 4.660 -0.002 0.000 0.286 296 W C 2.403 178.959 176.519 0.062 0.000 1.221 296 W CA 0.454 57.887 57.345 0.147 0.000 1.257 296 W CB -0.002 29.524 29.460 0.111 0.000 1.120 296 W HN 0.525 nan 8.180 nan 0.000 0.551 297 R N 1.050 121.679 120.500 0.214 0.000 2.062 297 R HA -0.097 4.242 4.340 -0.002 0.000 0.231 297 R C 0.820 177.163 176.300 0.072 0.000 1.136 297 R CA 1.199 57.365 56.100 0.110 0.000 0.948 297 R CB -0.306 30.061 30.300 0.113 0.000 0.845 297 R HN 0.172 nan 8.270 nan 0.000 0.430 301 H N 1.750 120.908 119.070 0.146 0.000 2.321 301 H HA 0.016 4.571 4.556 -0.001 0.000 0.300 301 H C 2.404 177.800 175.328 0.114 0.000 1.087 301 H CA 2.083 58.200 56.048 0.116 0.000 1.319 301 H CB -0.910 28.912 29.762 0.099 0.000 1.379 301 H HN 0.667 nan 8.280 nan 0.000 0.501 302 A N 1.682 124.639 122.820 0.227 0.000 1.892 302 A HA -0.125 4.193 4.320 -0.002 0.000 0.218 302 A C 1.830 179.504 177.584 0.150 0.000 1.188 302 A CA 0.923 53.061 52.037 0.168 0.000 0.631 302 A CB -0.821 18.265 19.000 0.144 0.000 0.822 302 A HN 0.217 nan 8.150 nan 0.000 0.447 306 Q N 0.834 120.685 119.800 0.085 0.000 2.459 306 Q HA -0.166 4.173 4.340 -0.002 0.000 0.314 306 Q C 0.654 176.704 176.000 0.083 0.000 1.432 306 Q CA 0.864 56.713 55.803 0.076 0.000 0.823 306 Q CB -1.180 27.591 28.738 0.054 0.000 1.124 306 Q HN 0.549 nan 8.270 nan 0.000 0.392 307 S N -1.671 114.084 115.700 0.093 0.000 2.475 307 S HA 0.130 4.598 4.470 -0.002 0.000 0.224 307 S C 0.854 175.504 174.600 0.084 0.000 1.042 307 S CA 0.651 58.908 58.200 0.094 0.000 0.935 307 S CB 0.656 63.913 63.200 0.095 0.000 0.801 307 S HN 0.458 nan 8.310 nan 0.000 0.509 308 V N -0.117 119.840 119.914 0.071 0.000 2.680 308 V HA 0.594 4.713 4.120 -0.002 0.000 0.309 308 V C -0.377 175.740 176.094 0.039 0.000 1.052 308 V CA -0.817 61.507 62.300 0.041 0.000 0.908 308 V CB 1.952 33.783 31.823 0.014 0.000 1.001 308 V HN -0.064 nan 8.190 nan 0.000 0.431 309 D N 2.261 122.669 120.400 0.013 0.000 2.338 309 D HA 0.266 4.905 4.640 -0.002 0.000 0.224 309 D C 0.320 176.596 176.300 -0.041 0.000 0.967 309 D CA 1.246 55.251 54.000 0.009 0.000 0.896 309 D CB 0.965 41.778 40.800 0.021 0.000 1.028 309 D HN 0.565 nan 8.370 nan 0.000 0.493 310 I N 2.450 122.945 120.570 -0.125 0.000 2.428 310 I HA 0.218 4.387 4.170 -0.002 0.000 0.279 310 I C -2.624 173.350 176.117 -0.238 0.000 1.040 310 I CA -1.897 59.271 61.300 -0.221 0.000 1.171 310 I CB 2.090 39.834 38.000 -0.427 0.000 1.312 310 I HN -0.363 nan 8.210 nan 0.000 0.470 311 P HA 0.198 nan 4.420 nan 0.000 0.275 311 P C -0.365 176.696 177.300 -0.398 0.000 1.276 311 P CA -0.093 62.869 63.100 -0.230 0.000 0.782 311 P CB 0.474 32.064 31.700 -0.184 0.000 0.851 312 L N 2.664 123.668 121.223 -0.365 0.000 2.536 312 L HA 0.320 4.659 4.340 -0.002 0.000 0.242 312 L C 0.887 177.522 176.870 -0.390 0.000 1.280 312 L CA -0.554 54.022 54.840 -0.441 0.000 1.221 312 L CB -0.305 41.580 42.059 -0.290 0.000 1.449 312 L HN 0.326 nan 8.230 nan 0.000 0.405 313 A N 0.910 123.377 122.820 -0.588 0.000 2.906 313 A HA 0.047 4.366 4.320 -0.002 0.000 0.289 313 A C 0.240 177.729 177.584 -0.158 0.000 1.675 313 A CA -0.410 51.271 52.037 -0.593 0.000 1.372 313 A CB -0.530 17.820 19.000 -1.083 0.000 1.091 313 A HN 0.586 nan 8.150 nan 0.000 0.579 314 D N 3.320 123.748 120.400 0.047 0.000 2.472 314 D HA 0.072 4.710 4.640 -0.002 0.000 0.248 314 D C -1.001 175.532 176.300 0.389 0.000 1.174 314 D CA -1.256 52.832 54.000 0.146 0.000 0.883 314 D CB 0.964 41.787 40.800 0.038 0.000 1.149 314 D HN 0.277 nan 8.370 nan 0.000 0.488 315 P HA -0.116 nan 4.420 nan 0.000 0.230 315 P C 0.403 177.833 177.300 0.217 0.000 1.158 315 P CA 1.009 64.281 63.100 0.288 0.000 0.769 315 P CB 0.113 31.920 31.700 0.178 0.000 0.807 316 H N -1.785 117.494 119.070 0.348 0.000 2.428 316 H HA 0.023 4.578 4.556 -0.002 0.000 0.296 316 H C 1.502 177.106 175.328 0.461 0.000 1.062 316 H CA 1.210 57.476 56.048 0.364 0.000 1.350 316 H CB -0.639 29.340 29.762 0.362 0.000 1.403 316 H HN 0.073 nan 8.280 nan 0.000 0.533 317 F N -1.720 118.418 119.950 0.314 0.000 2.219 317 F HA -0.010 4.515 4.527 -0.003 0.000 0.294 317 F C 1.179 176.997 175.800 0.031 0.000 1.086 317 F CA 0.466 58.555 58.000 0.149 0.000 1.330 317 F CB -0.605 38.494 39.000 0.164 0.000 1.047 317 F HN 0.162 nan 8.300 nan 0.000 0.495 318 W N 0.791 122.270 121.300 0.298 0.000 3.211 318 W HA 0.239 4.897 4.660 -0.003 0.000 0.292 318 W C 0.652 177.279 176.519 0.180 0.000 1.268 318 W CA 1.237 58.691 57.345 0.182 0.000 1.702 318 W CB -0.442 29.098 29.460 0.132 0.000 1.092 318 W HN 0.074 nan 8.180 nan 0.000 0.643 319 T N -2.490 112.277 114.554 0.354 0.000 0.541 319 T HA -0.304 4.045 4.350 -0.002 0.000 0.774 319 T C 0.171 175.015 174.700 0.240 0.000 0.992 319 T CA 0.473 62.725 62.100 0.253 0.000 4.077 319 T CB -0.676 68.333 68.868 0.235 0.000 2.303 319 T HN -0.040 nan 8.240 nan 0.000 0.398 320 L N 0.880 122.196 121.223 0.155 0.000 2.341 320 L HA 0.210 4.549 4.340 -0.002 0.000 0.214 320 L C 3.093 180.031 176.870 0.113 0.000 1.115 320 L CA 1.817 56.730 54.840 0.121 0.000 0.820 320 L CB -0.807 41.291 42.059 0.066 0.000 0.944 320 L HN 0.969 nan 8.230 nan 0.000 0.452 321 T N -1.016 113.616 114.554 0.130 0.000 2.985 321 T HA -0.008 4.341 4.350 -0.002 0.000 0.266 321 T C 1.722 176.525 174.700 0.171 0.000 1.076 321 T CA 1.283 63.452 62.100 0.116 0.000 1.135 321 T CB -0.080 68.850 68.868 0.103 0.000 0.890 321 T HN 0.475 nan 8.240 nan 0.000 0.480 322 G N 0.112 109.078 108.800 0.276 0.000 2.486 322 G HA2 0.240 4.198 3.960 -0.002 0.000 0.210 322 G HA3 0.240 4.198 3.960 -0.002 0.000 0.210 322 G C 1.832 176.954 174.900 0.370 0.000 1.168 322 G CA 0.630 46.004 45.100 0.456 0.000 0.820 322 G HN 0.494 nan 8.290 nan 0.000 0.544 323 A N 0.786 123.777 122.820 0.286 0.000 2.024 323 A HA -0.041 4.277 4.320 -0.002 0.000 0.220 323 A C 2.535 180.071 177.584 -0.081 0.000 1.164 323 A CA 2.328 54.439 52.037 0.125 0.000 0.643 323 A CB -0.608 18.569 19.000 0.294 0.000 0.806 323 A HN 0.413 nan 8.150 nan 0.000 0.451 324 S N -0.674 114.994 115.700 -0.053 0.000 2.368 324 S HA -0.144 4.324 4.470 -0.002 0.000 0.224 324 S C 2.166 176.675 174.600 -0.153 0.000 1.029 324 S CA 1.310 59.406 58.200 -0.173 0.000 0.988 324 S CB -0.272 62.883 63.200 -0.075 0.000 0.838 324 S HN 0.663 nan 8.310 nan 0.000 0.462 325 R N 0.151 120.661 120.500 0.016 0.000 2.115 325 R HA 0.013 4.352 4.340 -0.002 0.000 0.230 325 R C 2.235 178.599 176.300 0.107 0.000 1.111 325 R CA 1.290 57.436 56.100 0.077 0.000 0.976 325 R CB -0.493 29.922 30.300 0.192 0.000 0.870 325 R HN 0.308 nan 8.270 nan 0.000 0.445 326 V N 1.189 121.143 119.914 0.066 0.000 2.261 326 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 326 V C 2.495 178.492 176.094 -0.161 0.000 1.047 326 V CA 2.071 64.301 62.300 -0.116 0.000 1.015 326 V CB -0.824 30.738 31.823 -0.436 0.000 0.642 326 V HN 0.405 nan 8.190 nan 0.000 0.446 327 A N -0.884 121.661 122.820 -0.459 0.000 1.892 327 A HA -0.352 3.967 4.320 -0.002 0.000 0.218 327 A C 2.180 179.583 177.584 -0.301 0.000 1.188 327 A CA 2.381 54.026 52.037 -0.654 0.000 0.631 327 A CB -0.609 17.637 19.000 -1.257 0.000 0.822 327 A HN 0.641 nan 8.150 nan 0.000 0.447 328 Q N -1.334 118.315 119.800 -0.251 0.000 2.061 328 Q HA -0.163 4.175 4.340 -0.002 0.000 0.204 328 Q C 2.133 178.027 176.000 -0.176 0.000 0.984 328 Q CA 1.573 57.271 55.803 -0.176 0.000 0.846 328 Q CB -0.304 28.346 28.738 -0.147 0.000 0.902 328 Q HN 0.606 nan 8.270 nan 0.000 0.421 329 L N 0.021 121.119 121.223 -0.208 0.000 2.005 329 L HA -0.190 4.149 4.340 -0.002 0.000 0.207 329 L C 2.244 178.961 176.870 -0.254 0.000 1.072 329 L CA 1.651 56.269 54.840 -0.371 0.000 0.744 329 L CB -0.750 41.084 42.059 -0.375 0.000 0.895 329 L HN 0.318 nan 8.230 nan 0.000 0.433 330 C N -0.166 119.076 119.300 -0.096 0.000 2.363 330 C HA -0.252 4.206 4.460 -0.002 0.000 0.274 330 C C 2.688 177.714 174.990 0.059 0.000 1.183 330 C CA 1.582 60.618 59.018 0.031 0.000 1.771 330 C CB -1.511 26.281 27.740 0.087 0.000 2.059 330 C HN 0.763 nan 8.230 nan 0.000 0.455 331 N N 0.505 119.211 118.700 0.010 0.000 2.120 331 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 331 N C 1.553 177.101 175.510 0.065 0.000 1.024 331 N CA 1.672 54.740 53.050 0.030 0.000 0.852 331 N CB -0.249 38.230 38.487 -0.012 0.000 1.003 331 N HN 0.588 nan 8.380 nan 0.000 0.424 332 E N -1.825 118.402 120.200 0.046 0.000 2.274 332 E HA -0.089 4.259 4.350 -0.002 0.000 0.194 332 E C 0.341 177.161 176.600 0.367 0.000 0.996 332 E CA 0.580 57.059 56.400 0.133 0.000 0.840 332 E CB -0.009 29.722 29.700 0.052 0.000 0.772 332 E HN 0.514 nan 8.360 nan 0.000 0.491 333 W N 0.043 121.359 121.300 0.027 0.000 3.102 333 W HA 0.360 5.018 4.660 -0.003 0.000 0.401 333 W C 0.930 177.466 176.519 0.029 0.000 1.070 333 W CA 0.099 57.462 57.345 0.030 0.000 1.921 333 W CB 0.276 29.760 29.460 0.040 0.000 1.118 333 W HN 0.074 nan 8.180 nan 0.000 0.647 334 G N 0.990 109.924 108.800 0.223 0.000 2.179 334 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.257 334 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.257 334 G C 0.114 175.088 174.900 0.124 0.000 1.010 334 G CA 0.304 45.486 45.100 0.135 0.000 0.736 334 G HN 0.215 nan 8.290 nan 0.000 0.513 335 L N -0.656 120.655 121.223 0.147 0.000 2.397 335 L HA 0.769 5.108 4.340 -0.002 0.000 0.266 335 L C 0.513 177.434 176.870 0.085 0.000 1.040 335 L CA -0.841 54.065 54.840 0.109 0.000 0.800 335 L CB 1.680 43.815 42.059 0.127 0.000 1.324 335 L HN 0.099 nan 8.230 nan 0.000 0.469 336 T N -0.936 113.650 114.554 0.054 0.000 2.809 336 T HA 0.228 4.576 4.350 -0.002 0.000 0.284 336 T C -1.037 173.691 174.700 0.048 0.000 0.992 336 T CA -0.362 61.769 62.100 0.051 0.000 0.957 336 T CB 0.970 69.843 68.868 0.008 0.000 0.942 336 T HN 0.396 nan 8.240 nan 0.000 0.439 337 W N 2.869 124.113 121.300 -0.093 0.000 2.237 337 W HA 0.626 5.286 4.660 -0.001 0.000 0.335 337 W C 0.437 176.883 176.519 -0.122 0.000 1.230 337 W CA 0.525 57.793 57.345 -0.128 0.000 1.253 337 W CB 0.740 30.128 29.460 -0.119 0.000 1.129 337 W HN 0.899 nan 8.180 nan 0.000 0.590 338 G N 1.177 109.330 108.800 -1.079 0.000 2.782 338 G HA2 0.590 4.548 3.960 -0.002 0.000 0.304 338 G HA3 0.590 4.548 3.960 -0.002 0.000 0.304 338 G C -2.100 171.939 174.900 -1.435 0.000 1.315 338 G CA -0.680 43.828 45.100 -0.987 0.000 0.791 338 G HN 0.635 nan 8.290 nan 0.000 0.519 339 C N -0.854 117.976 119.300 -0.783 0.000 2.994 339 C HA 0.793 5.252 4.460 -0.002 0.000 0.305 339 C C -0.668 174.149 174.990 -0.288 0.000 1.251 339 C CA -0.622 58.055 59.018 -0.567 0.000 1.478 339 C CB 1.434 28.892 27.740 -0.471 0.000 1.922 339 C HN 1.025 nan 8.230 nan 0.000 0.472 340 H N 1.086 119.977 119.070 -0.300 0.000 2.499 340 H HA 0.778 5.333 4.556 -0.002 0.000 0.340 340 H C -0.433 174.785 175.328 -0.183 0.000 1.148 340 H CA 0.109 56.030 56.048 -0.211 0.000 1.215 340 H CB 1.688 31.262 29.762 -0.313 0.000 1.529 340 H HN 0.600 nan 8.280 nan 0.000 0.510 341 S N 2.624 117.812 115.700 -0.854 0.000 2.627 341 S HA 0.548 5.017 4.470 -0.002 0.000 0.283 341 S C -1.379 172.755 174.600 -0.777 0.000 1.127 341 S CA -0.844 56.980 58.200 -0.627 0.000 0.863 341 S CB 0.927 64.084 63.200 -0.072 0.000 1.121 341 S HN 0.888 nan 8.310 nan 0.000 0.479 342 N N 0.824 119.107 118.700 -0.694 0.000 2.277 342 N HA 0.356 5.094 4.740 -0.002 0.000 0.286 342 N C -1.685 173.404 175.510 -0.703 0.000 1.140 342 N CA -0.788 51.763 53.050 -0.833 0.000 0.799 342 N CB 1.125 39.400 38.487 -0.353 0.000 1.596 342 N HN 0.687 nan 8.380 nan 0.000 0.473 343 N N 1.216 119.395 118.700 -0.870 0.000 2.160 343 N HA -0.106 4.633 4.740 -0.002 0.000 0.283 343 N C -1.108 174.215 175.510 -0.311 0.000 1.363 343 N CA 0.928 53.571 53.050 -0.679 0.000 0.848 343 N CB -0.220 37.634 38.487 -1.055 0.000 1.127 343 N HN 0.501 nan 8.380 nan 0.000 0.493 344 H N 0.160 119.153 119.070 -0.129 0.000 2.928 344 H HA 0.508 5.063 4.556 -0.003 0.000 0.371 344 H C -0.885 174.626 175.328 0.304 0.000 1.186 344 H CA -1.033 55.103 56.048 0.148 0.000 1.134 344 H CB 0.604 30.452 29.762 0.143 0.000 1.824 344 H HN 0.182 nan 8.280 nan 0.000 0.554 345 F N 0.174 120.463 119.950 0.566 0.000 2.190 345 F HA 0.096 4.622 4.527 -0.002 0.000 0.286 345 F C 1.421 177.408 175.800 0.311 0.000 1.025 345 F CA -0.207 58.115 58.000 0.536 0.000 1.135 345 F CB 0.561 39.795 39.000 0.389 0.000 1.748 345 F HN 0.792 nan 8.300 nan 0.000 0.542 346 D N -0.509 120.137 120.400 0.411 0.000 2.347 346 D HA -0.027 4.612 4.640 -0.002 0.000 0.213 346 D C 1.784 178.086 176.300 0.004 0.000 0.985 346 D CA 0.878 54.821 54.000 -0.095 0.000 0.879 346 D CB -0.476 40.363 40.800 0.065 0.000 0.919 346 D HN 0.390 nan 8.370 nan 0.000 0.526 347 I N 0.659 121.319 120.570 0.150 0.000 2.193 347 I HA -0.217 3.951 4.170 -0.002 0.000 0.240 347 I C 2.299 178.471 176.117 0.091 0.000 1.084 347 I CA 0.817 62.180 61.300 0.106 0.000 1.365 347 I CB -0.256 37.825 38.000 0.134 0.000 1.064 347 I HN -0.104 nan 8.210 nan 0.000 0.410 348 S N 0.978 116.804 115.700 0.210 0.000 2.374 348 S HA -0.225 4.243 4.470 -0.002 0.000 0.227 348 S C 1.995 176.595 174.600 0.001 0.000 1.037 348 S CA 1.560 59.916 58.200 0.261 0.000 1.024 348 S CB -0.538 62.891 63.200 0.382 0.000 0.861 348 S HN 0.325 nan 8.310 nan 0.000 0.456 349 L N 1.465 122.633 121.223 -0.091 0.000 2.051 349 L HA -0.092 4.247 4.340 -0.002 0.000 0.214 349 L C 1.169 177.603 176.870 -0.728 0.000 1.076 349 L CA 1.669 56.239 54.840 -0.450 0.000 0.758 349 L CB -0.894 40.839 42.059 -0.544 0.000 0.890 349 L HN 0.285 nan 8.230 nan 0.000 0.433 353 S N 0.745 116.214 115.700 -0.384 0.000 2.368 353 S HA -0.130 4.338 4.470 -0.002 0.000 0.225 353 S C 1.596 176.116 174.600 -0.132 0.000 1.030 353 S CA 1.708 59.764 58.200 -0.241 0.000 0.999 353 S CB -0.710 62.250 63.200 -0.400 0.000 0.844 353 S HN 0.537 nan 8.310 nan 0.000 0.459 354 H N 0.256 119.280 119.070 -0.077 0.000 2.395 354 H HA 0.072 4.626 4.556 -0.002 0.000 0.299 354 H C 2.277 177.597 175.328 -0.014 0.000 1.070 354 H CA 1.250 57.273 56.048 -0.041 0.000 1.356 354 H CB -0.247 29.486 29.762 -0.050 0.000 1.401 354 H HN 0.225 nan 8.280 nan 0.000 0.524 355 V N 0.396 120.397 119.914 0.145 0.000 2.261 355 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 355 V C 2.818 178.924 176.094 0.019 0.000 1.047 355 V CA 1.916 64.267 62.300 0.087 0.000 1.015 355 V CB -1.101 30.840 31.823 0.197 0.000 0.642 355 V HN 0.508 nan 8.190 nan 0.000 0.446 356 G N -0.447 108.461 108.800 0.180 0.000 2.450 356 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.220 356 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.220 356 G C 1.688 176.624 174.900 0.059 0.000 1.130 356 G CA 1.060 46.289 45.100 0.214 0.000 0.760 356 G HN 0.635 nan 8.290 nan 0.000 0.557 357 A N 0.653 123.480 122.820 0.012 0.000 2.015 357 A HA 0.415 4.734 4.320 -0.002 0.000 0.219 357 A C 2.642 180.199 177.584 -0.044 0.000 1.163 357 A CA 1.947 53.968 52.037 -0.026 0.000 0.646 357 A CB -0.358 18.601 19.000 -0.069 0.000 0.806 357 A HN 0.681 nan 8.150 nan 0.000 0.448 358 A N -0.289 122.490 122.820 -0.069 0.000 1.984 358 A HA 0.559 4.877 4.320 -0.002 0.000 0.214 358 A C 1.508 178.994 177.584 -0.163 0.000 1.173 358 A CA 0.688 52.666 52.037 -0.098 0.000 0.673 358 A CB -0.830 18.115 19.000 -0.093 0.000 0.830 358 A HN 1.111 nan 8.150 nan 0.000 0.453 359 A N 2.140 124.808 122.820 -0.254 0.000 2.563 359 A HA 0.416 4.734 4.320 -0.002 0.000 0.256 359 A C -2.156 175.328 177.584 -0.167 0.000 1.056 359 A CA -0.549 51.276 52.037 -0.352 0.000 0.775 359 A CB -0.541 18.167 19.000 -0.487 0.000 0.973 359 A HN 0.363 nan 8.150 nan 0.000 0.516 360 P HA 0.504 nan 4.420 nan 0.000 0.277 360 P C 0.874 178.151 177.300 -0.039 0.000 1.240 360 P CA 1.135 64.188 63.100 -0.079 0.000 0.798 360 P CB 1.279 32.931 31.700 -0.079 0.000 0.979 361 G N 3.176 111.969 108.800 -0.011 0.000 2.520 361 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.248 361 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.248 361 G C -0.660 174.258 174.900 0.030 0.000 1.161 361 G CA -0.223 44.885 45.100 0.013 0.000 0.946 361 G HN 0.619 nan 8.290 nan 0.000 0.565 362 N N 2.728 121.457 118.700 0.048 0.000 2.904 362 N HA 0.518 5.257 4.740 -0.002 0.000 0.257 362 N C -2.359 173.203 175.510 0.087 0.000 1.363 362 N CA -0.924 52.162 53.050 0.060 0.000 0.856 362 N CB 1.786 40.304 38.487 0.051 0.000 1.166 362 N HN 0.527 nan 8.380 nan 0.000 0.499 363 P HA 0.050 nan 4.420 nan 0.000 0.272 363 P C 0.116 177.485 177.300 0.114 0.000 1.254 363 P CA -0.142 63.071 63.100 0.188 0.000 0.795 363 P CB 0.738 32.637 31.700 0.332 0.000 1.022 364 T N -1.046 113.550 114.554 0.069 0.000 2.912 364 T HA 0.532 4.880 4.350 -0.002 0.000 0.280 364 T C -0.249 174.464 174.700 0.022 0.000 0.989 364 T CA -0.434 61.684 62.100 0.029 0.000 0.995 364 T CB 0.235 69.091 68.868 -0.019 0.000 1.077 364 T HN 0.513 nan 8.240 nan 0.000 0.531 365 A N 2.575 125.409 122.820 0.024 0.000 2.520 365 A HA 0.415 4.734 4.320 -0.002 0.000 0.245 365 A C -0.306 177.255 177.584 -0.038 0.000 1.072 365 A CA -0.115 51.926 52.037 0.006 0.000 0.761 365 A CB -0.421 18.568 19.000 -0.018 0.000 1.004 365 A HN 0.634 nan 8.150 nan 0.000 0.499 366 L N 2.740 123.948 121.223 -0.024 0.000 2.371 366 L HA 0.232 4.570 4.340 -0.002 0.000 0.272 366 L C 0.026 176.834 176.870 -0.103 0.000 1.124 366 L CA 0.195 54.979 54.840 -0.093 0.000 0.816 366 L CB 0.570 42.610 42.059 -0.031 0.000 1.129 366 L HN 0.577 nan 8.230 nan 0.000 0.448 367 D N 1.328 121.644 120.400 -0.139 0.000 2.390 367 D HA 0.396 5.034 4.640 -0.002 0.000 0.249 367 D C -0.340 175.959 176.300 -0.002 0.000 1.144 367 D CA 0.321 54.324 54.000 0.004 0.000 0.880 367 D CB 0.680 41.559 40.800 0.132 0.000 1.182 367 D HN 0.512 nan 8.370 nan 0.000 0.451 368 T N 1.023 115.707 114.554 0.217 0.000 2.933 368 T HA 0.255 4.604 4.350 -0.002 0.000 0.305 368 T C 0.101 175.042 174.700 0.401 0.000 1.092 368 T CA -0.591 61.700 62.100 0.317 0.000 1.008 368 T CB 1.456 70.531 68.868 0.345 0.000 1.102 368 T HN 0.310 nan 8.240 nan 0.000 0.469 369 H N -0.080 119.201 119.070 0.351 0.000 2.654 369 H HA 0.251 4.805 4.556 -0.003 0.000 0.264 369 H C 1.560 177.003 175.328 0.192 0.000 0.954 369 H CA -0.134 56.047 56.048 0.222 0.000 1.199 369 H CB 0.249 29.989 29.762 -0.037 0.000 1.446 369 H HN 0.723 nan 8.280 nan 0.000 0.516 370 W N 2.255 123.532 121.300 -0.038 0.000 2.255 370 W HA -0.328 4.330 4.660 -0.003 0.000 0.318 370 W C 1.513 178.041 176.519 0.015 0.000 1.277 370 W CA 1.972 59.277 57.345 -0.067 0.000 1.286 370 W CB -0.204 29.348 29.460 0.153 0.000 1.132 370 W HN 0.365 nan 8.180 nan 0.000 0.504 371 I N -2.468 118.081 120.570 -0.034 0.000 2.800 371 I HA -0.221 3.947 4.170 -0.002 0.000 0.266 371 I C 1.469 177.536 176.117 -0.082 0.000 1.249 371 I CA 1.579 62.749 61.300 -0.218 0.000 1.458 371 I CB -1.109 36.627 38.000 -0.439 0.000 1.093 371 I HN -0.062 nan 8.210 nan 0.000 0.466 372 W N 0.435 121.772 121.300 0.062 0.000 3.211 372 W HA 0.230 4.889 4.660 -0.002 0.000 0.292 372 W C 1.928 178.343 176.519 -0.175 0.000 1.268 372 W CA -0.281 57.036 57.345 -0.047 0.000 1.702 372 W CB 0.094 29.462 29.460 -0.154 0.000 1.092 372 W HN 0.100 nan 8.180 nan 0.000 0.643 373 Q N -0.378 119.326 119.800 -0.161 0.000 2.245 373 Q HA 0.061 4.399 4.340 -0.002 0.000 0.250 373 Q C 0.738 176.251 176.000 -0.810 0.000 0.830 373 Q CA 0.170 55.754 55.803 -0.364 0.000 0.950 373 Q CB 0.336 28.881 28.738 -0.322 0.000 1.124 373 Q HN -0.109 nan 8.270 nan 0.000 0.502 374 E N 0.397 119.961 120.200 -1.060 0.000 2.376 374 E HA 0.236 4.585 4.350 -0.002 0.000 0.266 374 E C 0.516 177.040 176.600 -0.126 0.000 1.009 374 E CA 0.969 56.807 56.400 -0.938 0.000 0.902 374 E CB 0.460 29.749 29.700 -0.685 0.000 0.972 374 E HN 0.439 nan 8.360 nan 0.000 0.439 375 G N 4.092 112.928 108.800 0.060 0.000 2.176 375 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.232 375 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.232 375 G C 0.482 175.370 174.900 -0.020 0.000 0.986 375 G CA 0.451 45.599 45.100 0.080 0.000 0.643 375 G HN 0.618 nan 8.290 nan 0.000 0.522 376 D N -1.162 119.240 120.400 0.004 0.000 3.221 376 D HA 0.514 5.153 4.640 -0.002 0.000 0.207 376 D C 0.197 176.643 176.300 0.243 0.000 1.292 376 D CA -0.230 53.827 54.000 0.096 0.000 1.410 376 D CB 0.135 40.993 40.800 0.097 0.000 0.956 376 D HN 0.082 nan 8.370 nan 0.000 0.177 377 F N 0.413 120.409 119.950 0.078 0.000 2.422 377 F HA 0.521 5.047 4.527 -0.002 0.000 0.333 377 F C -0.973 174.913 175.800 0.143 0.000 1.095 377 F CA -0.394 57.743 58.000 0.228 0.000 1.038 377 F CB 0.991 40.182 39.000 0.318 0.000 1.156 377 F HN 0.069 nan 8.300 nan 0.000 0.483 378 Y N 5.250 125.482 120.300 -0.113 0.000 2.477 378 Y HA 0.400 4.949 4.550 -0.002 0.000 0.347 378 Y C 0.223 176.095 175.900 -0.047 0.000 0.981 378 Y CA -0.818 57.360 58.100 0.129 0.000 1.033 378 Y CB 1.848 40.364 38.460 0.093 0.000 1.245 378 Y HN 0.427 nan 8.280 nan 0.000 0.455 379 L N 0.991 122.355 121.223 0.234 0.000 2.609 379 L HA 0.141 4.479 4.340 -0.002 0.000 0.230 379 L C 0.571 177.494 176.870 0.087 0.000 1.087 379 L CA 0.285 55.163 54.840 0.064 0.000 0.874 379 L CB 0.381 42.383 42.059 -0.095 0.000 1.114 379 L HN 0.686 nan 8.230 nan 0.000 0.488 380 T N -3.744 110.908 114.554 0.163 0.000 2.867 380 T HA 0.255 4.604 4.350 -0.002 0.000 0.282 380 T C 0.746 175.505 174.700 0.098 0.000 1.000 380 T CA -0.732 61.438 62.100 0.117 0.000 1.042 380 T CB 2.219 71.160 68.868 0.121 0.000 0.973 380 T HN -0.044 nan 8.240 nan 0.000 0.465 381 K N 1.525 121.952 120.400 0.046 0.000 2.148 381 K HA -0.049 4.269 4.320 -0.002 0.000 0.204 381 K C 0.485 177.092 176.600 0.012 0.000 1.050 381 K CA 0.998 57.293 56.287 0.013 0.000 0.942 381 K CB -0.090 32.413 32.500 0.005 0.000 0.724 381 K HN 0.782 nan 8.250 nan 0.000 0.446 382 N N 1.120 119.841 118.700 0.035 0.000 2.706 382 N HA 0.228 4.967 4.740 -0.002 0.000 0.240 382 N C -3.081 172.470 175.510 0.068 0.000 1.039 382 N CA -1.998 51.074 53.050 0.037 0.000 0.888 382 N CB 1.167 39.668 38.487 0.024 0.000 1.128 382 N HN -0.179 nan 8.380 nan 0.000 0.512 383 P HA 0.407 nan 4.420 nan 0.000 0.290 383 P C 0.016 177.389 177.300 0.122 0.000 1.275 383 P CA -0.647 62.549 63.100 0.161 0.000 0.841 383 P CB 1.511 33.449 31.700 0.397 0.000 1.042 384 L N 1.501 122.760 121.223 0.059 0.000 2.453 384 L HA 0.338 4.676 4.340 -0.002 0.000 0.261 384 L C 0.845 177.794 176.870 0.133 0.000 1.179 384 L CA -0.137 54.731 54.840 0.046 0.000 0.813 384 L CB 0.118 42.155 42.059 -0.037 0.000 1.110 384 L HN 0.323 nan 8.230 nan 0.000 0.466 385 E N 1.499 121.780 120.200 0.135 0.000 2.227 385 E HA 0.457 4.805 4.350 -0.002 0.000 0.268 385 E C -1.071 175.637 176.600 0.180 0.000 0.907 385 E CA -0.667 55.861 56.400 0.213 0.000 0.786 385 E CB 2.461 32.262 29.700 0.169 0.000 1.191 385 E HN 0.376 nan 8.360 nan 0.000 0.411 386 I N 2.898 123.620 120.570 0.254 0.000 2.308 386 I HA 0.126 4.294 4.170 -0.002 0.000 0.293 386 I C 0.110 176.285 176.117 0.098 0.000 1.078 386 I CA -0.003 61.402 61.300 0.175 0.000 1.292 386 I CB 0.103 38.209 38.000 0.177 0.000 1.423 386 I HN 0.100 nan 8.210 nan 0.000 0.493 387 K N 6.453 126.870 120.400 0.028 0.000 2.413 387 K HA 0.178 4.497 4.320 -0.002 0.000 0.257 387 K C -0.571 175.995 176.600 -0.056 0.000 0.946 387 K CA -0.357 55.917 56.287 -0.022 0.000 0.823 387 K CB 1.239 33.738 32.500 -0.003 0.000 1.109 387 K HN 0.555 nan 8.250 nan 0.000 0.427 388 D N 2.765 123.102 120.400 -0.105 0.000 2.945 388 D HA -0.190 4.448 4.640 -0.002 0.000 0.225 388 D C 0.594 176.819 176.300 -0.125 0.000 1.158 388 D CA 1.490 55.425 54.000 -0.109 0.000 0.805 388 D CB -1.360 39.407 40.800 -0.055 0.000 1.098 388 D HN 1.051 nan 8.370 nan 0.000 0.426 389 G N -0.955 107.716 108.800 -0.215 0.000 2.147 389 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.244 389 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.244 389 G C 0.170 175.085 174.900 0.026 0.000 1.005 389 G CA 0.908 45.924 45.100 -0.140 0.000 0.713 389 G HN 0.483 nan 8.290 nan 0.000 0.515 390 K N -0.777 119.630 120.400 0.011 0.000 2.435 390 K HA 0.797 5.115 4.320 -0.002 0.000 0.251 390 K C -0.149 176.485 176.600 0.056 0.000 0.954 390 K CA -0.682 55.632 56.287 0.046 0.000 0.820 390 K CB 1.783 34.297 32.500 0.023 0.000 1.292 390 K HN 0.129 nan 8.250 nan 0.000 0.436 391 I N 2.246 122.854 120.570 0.064 0.000 2.354 391 I HA 0.259 4.428 4.170 -0.002 0.000 0.286 391 I C -0.325 175.794 176.117 0.002 0.000 1.007 391 I CA -0.851 60.475 61.300 0.044 0.000 1.167 391 I CB 1.461 39.488 38.000 0.045 0.000 1.320 391 I HN 0.415 nan 8.210 nan 0.000 0.458 392 K N 7.499 127.897 120.400 -0.002 0.000 2.322 392 K HA 0.418 4.736 4.320 -0.002 0.000 0.283 392 K C -0.893 175.677 176.600 -0.050 0.000 1.042 392 K CA -0.360 55.914 56.287 -0.021 0.000 0.958 392 K CB 0.778 33.273 32.500 -0.009 0.000 0.984 392 K HN 0.548 nan 8.250 nan 0.000 0.473 393 L N 4.311 125.487 121.223 -0.078 0.000 2.371 393 L HA 0.149 4.488 4.340 -0.002 0.000 0.272 393 L C 0.444 177.275 176.870 -0.064 0.000 1.124 393 L CA -0.754 54.017 54.840 -0.115 0.000 0.816 393 L CB 0.720 42.676 42.059 -0.172 0.000 1.129 393 L HN 0.874 nan 8.230 nan 0.000 0.448 394 N N 0.239 118.909 118.700 -0.050 0.000 2.347 394 N HA 0.036 4.774 4.740 -0.002 0.000 0.253 394 N C 0.027 175.528 175.510 -0.016 0.000 1.274 394 N CA -0.599 52.438 53.050 -0.021 0.000 0.941 394 N CB 0.302 38.786 38.487 -0.006 0.000 1.200 394 N HN 0.541 nan 8.380 nan 0.000 0.514 395 D N -2.602 117.793 120.400 -0.007 0.000 2.328 395 D HA 0.051 4.690 4.640 -0.002 0.000 0.226 395 D C -0.426 175.875 176.300 0.002 0.000 1.066 395 D CA 0.120 54.117 54.000 -0.004 0.000 0.861 395 D CB -0.235 40.561 40.800 -0.006 0.000 0.912 395 D HN 0.287 nan 8.370 nan 0.000 0.521 396 K N 2.065 122.470 120.400 0.009 0.000 2.270 396 K HA 0.295 4.614 4.320 -0.002 0.000 0.276 396 K C -2.321 174.290 176.600 0.020 0.000 1.023 396 K CA -1.729 54.563 56.287 0.009 0.000 0.955 396 K CB 0.661 33.167 32.500 0.010 0.000 0.975 396 K HN 0.048 nan 8.250 nan 0.000 0.471 397 P HA 0.303 nan 4.420 nan 0.000 0.281 397 P C 0.140 177.411 177.300 -0.047 0.000 1.249 397 P CA -0.154 62.935 63.100 -0.018 0.000 0.810 397 P CB 1.286 32.961 31.700 -0.041 0.000 1.008 398 G N 1.093 109.856 108.800 -0.063 0.000 2.542 398 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.235 398 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.235 398 G C 0.580 175.362 174.900 -0.198 0.000 1.286 398 G CA -0.045 44.983 45.100 -0.119 0.000 0.904 398 G HN 0.448 nan 8.290 nan 0.000 0.577 399 L N 2.026 123.122 121.223 -0.210 0.000 2.551 399 L HA 0.312 4.651 4.340 -0.002 0.000 0.228 399 L C 2.247 179.141 176.870 0.039 0.000 1.153 399 L CA 1.131 55.830 54.840 -0.236 0.000 0.851 399 L CB -0.643 41.324 42.059 -0.153 0.000 0.959 399 L HN 2.159 nan 8.230 nan 0.000 0.451 400 G N 1.452 110.267 108.800 0.025 0.000 2.272 400 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.280 400 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.280 400 G C -0.101 174.817 174.900 0.029 0.000 1.067 400 G CA -0.086 45.042 45.100 0.046 0.000 0.902 400 G HN 0.324 nan 8.290 nan 0.000 0.500 401 I N 0.104 120.680 120.570 0.010 0.000 2.389 401 I HA 0.300 4.468 4.170 -0.002 0.000 0.288 401 I C 0.127 176.252 176.117 0.014 0.000 0.999 401 I CA -0.587 60.722 61.300 0.016 0.000 1.129 401 I CB 1.657 39.665 38.000 0.013 0.000 1.288 401 I HN 0.086 nan 8.210 nan 0.000 0.444 402 E N 5.938 126.151 120.200 0.021 0.000 2.046 402 E HA 0.260 4.609 4.350 -0.002 0.000 0.279 402 E C -0.854 175.761 176.600 0.025 0.000 0.989 402 E CA -0.879 55.533 56.400 0.021 0.000 0.798 402 E CB 1.851 31.562 29.700 0.018 0.000 1.086 402 E HN 0.305 nan 8.360 nan 0.000 0.399 403 L N 4.163 125.400 121.223 0.023 0.000 2.380 403 L HA 0.131 4.470 4.340 -0.002 0.000 0.273 403 L C 0.171 177.052 176.870 0.019 0.000 1.138 403 L CA 0.265 55.118 54.840 0.023 0.000 0.832 403 L CB 0.418 42.487 42.059 0.017 0.000 1.124 403 L HN 0.439 nan 8.230 nan 0.000 0.454 407 N N 0.881 119.650 118.700 0.115 0.000 2.244 407 N HA -0.050 4.688 4.740 -0.002 0.000 0.183 407 N C 1.727 177.404 175.510 0.278 0.000 1.016 407 N CA 0.800 54.002 53.050 0.253 0.000 0.866 407 N CB -0.036 38.456 38.487 0.008 0.000 0.980 407 N HN 0.120 nan 8.380 nan 0.000 0.430 408 V N 0.858 120.834 119.914 0.104 0.000 2.323 408 V HA -0.098 4.020 4.120 -0.002 0.000 0.244 408 V C 2.160 178.277 176.094 0.038 0.000 1.041 408 V CA 1.157 63.472 62.300 0.026 0.000 1.025 408 V CB -0.430 31.385 31.823 -0.013 0.000 0.656 408 V HN 0.242 nan 8.190 nan 0.000 0.451 409 L N -0.711 120.541 121.223 0.047 0.000 2.217 409 L HA -0.087 4.252 4.340 -0.002 0.000 0.211 409 L C 2.497 179.417 176.870 0.083 0.000 1.107 409 L CA 1.238 56.107 54.840 0.048 0.000 0.783 409 L CB -0.467 41.603 42.059 0.018 0.000 0.919 409 L HN 0.277 nan 8.230 nan 0.000 0.442 410 K N 0.138 120.595 120.400 0.094 0.000 2.103 410 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 410 K C 2.175 178.754 176.600 -0.035 0.000 1.052 410 K CA 1.194 57.523 56.287 0.070 0.000 0.945 410 K CB -0.096 32.503 32.500 0.164 0.000 0.722 410 K HN 0.250 nan 8.250 nan 0.000 0.443 411 A N 0.412 123.193 122.820 -0.065 0.000 2.016 411 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 411 A C 1.802 179.347 177.584 -0.065 0.000 1.162 411 A CA 1.287 53.218 52.037 -0.176 0.000 0.662 411 A CB -0.554 18.315 19.000 -0.217 0.000 0.812 411 A HN 0.353 nan 8.150 nan 0.000 0.450 412 H N -0.019 119.001 119.070 -0.084 0.000 2.389 412 H HA -0.053 4.501 4.556 -0.002 0.000 0.299 412 H C 1.891 177.199 175.328 -0.033 0.000 1.081 412 H CA 1.710 57.722 56.048 -0.061 0.000 1.345 412 H CB 0.142 29.867 29.762 -0.062 0.000 1.393 412 H HN 0.367 nan 8.280 nan 0.000 0.520 413 E N 0.267 120.460 120.200 -0.011 0.000 2.077 413 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 413 E C 2.296 178.814 176.600 -0.137 0.000 0.989 413 E CA 0.801 57.163 56.400 -0.062 0.000 0.800 413 E CB -0.461 29.231 29.700 -0.015 0.000 0.746 413 E HN 0.407 nan 8.360 nan 0.000 0.452 414 L N 1.106 122.236 121.223 -0.155 0.000 2.127 414 L HA -0.174 4.165 4.340 -0.002 0.000 0.211 414 L C 2.368 179.076 176.870 -0.270 0.000 1.089 414 L CA 1.699 56.403 54.840 -0.226 0.000 0.757 414 L CB -0.553 41.353 42.059 -0.256 0.000 0.899 414 L HN 0.226 nan 8.230 nan 0.000 0.434 415 H N -0.439 118.442 119.070 -0.315 0.000 2.462 415 H HA -0.073 4.482 4.556 -0.002 0.000 0.292 415 H C 1.902 177.050 175.328 -0.300 0.000 1.049 415 H CA 1.185 57.046 56.048 -0.311 0.000 1.334 415 H CB 0.475 30.053 29.762 -0.308 0.000 1.404 415 H HN 0.386 nan 8.280 nan 0.000 0.544 416 K N 0.246 120.527 120.400 -0.198 0.000 2.167 416 K HA -0.043 4.276 4.320 -0.002 0.000 0.203 416 K C 1.964 178.460 176.600 -0.173 0.000 1.052 416 K CA 0.388 56.575 56.287 -0.167 0.000 0.956 416 K CB 0.312 32.721 32.500 -0.150 0.000 0.735 416 K HN 0.063 nan 8.250 nan 0.000 0.451 417 K N 0.907 121.183 120.400 -0.207 0.000 2.432 417 K HA 0.074 4.393 4.320 -0.002 0.000 0.196 417 K C 0.800 177.260 176.600 -0.233 0.000 1.038 417 K CA 0.238 56.408 56.287 -0.195 0.000 0.986 417 K CB -0.098 32.287 32.500 -0.192 0.000 0.782 417 K HN 0.125 nan 8.250 nan 0.000 0.485 418 L N 2.071 123.106 121.223 -0.313 0.000 2.426 418 L HA 0.040 4.379 4.340 -0.002 0.000 0.271 418 L C -1.217 175.522 176.870 -0.217 0.000 1.169 418 L CA -1.156 53.492 54.840 -0.319 0.000 0.836 418 L CB 0.484 42.279 42.059 -0.439 0.000 1.112 418 L HN -0.070 nan 8.230 nan 0.000 0.465 419 P HA 0.029 nan 4.420 nan 0.000 0.241 419 P C -0.199 177.047 177.300 -0.090 0.000 1.191 419 P CA 0.671 63.712 63.100 -0.100 0.000 0.771 419 P CB 0.282 31.943 31.700 -0.065 0.000 0.929 420 N N -1.883 116.744 118.700 -0.121 0.000 3.229 420 N HA 0.387 5.126 4.740 -0.002 0.000 0.315 420 N C 0.253 175.679 175.510 -0.139 0.000 1.520 420 N CA -0.292 52.702 53.050 -0.094 0.000 0.769 420 N CB 1.520 39.973 38.487 -0.056 0.000 1.766 420 N HN -0.143 nan 8.380 nan 0.000 0.618 421 G N -0.256 108.503 108.800 -0.068 0.000 2.907 421 G HA2 0.352 4.311 3.960 -0.002 0.000 0.200 421 G HA3 0.352 4.311 3.960 -0.002 0.000 0.200 421 G C 0.228 175.133 174.900 0.009 0.000 1.101 421 G CA 0.480 45.566 45.100 -0.023 0.000 0.806 421 G HN 0.700 nan 8.290 nan 0.000 0.640 422 A N 0.248 123.075 122.820 0.012 0.000 2.325 422 A HA 0.581 4.900 4.320 -0.002 0.000 0.260 422 A C 0.574 178.171 177.584 0.021 0.000 1.133 422 A CA -0.150 51.900 52.037 0.022 0.000 0.801 422 A CB 0.102 19.110 19.000 0.014 0.000 1.092 422 A HN 0.421 nan 8.150 nan 0.000 0.504 423 R N 0.797 121.316 120.500 0.031 0.000 2.312 423 R HA 0.322 4.661 4.340 -0.002 0.000 0.311 423 R C -1.193 175.134 176.300 0.045 0.000 1.004 423 R CA -0.345 55.780 56.100 0.043 0.000 0.902 423 R CB 0.417 30.748 30.300 0.052 0.000 1.073 423 R HN 0.753 nan 8.270 nan 0.000 0.457 424 N N 3.030 121.765 118.700 0.059 0.000 2.430 424 N HA 0.130 4.868 4.740 -0.002 0.000 0.290 424 N C -1.261 174.306 175.510 0.094 0.000 1.063 424 N CA -0.409 52.684 53.050 0.072 0.000 0.883 424 N CB 1.940 40.467 38.487 0.066 0.000 1.465 424 N HN 0.613 nan 8.380 nan 0.000 0.493 425 D N 1.719 122.180 120.400 0.102 0.000 2.379 425 D HA 0.200 4.838 4.640 -0.002 0.000 0.208 425 D C 1.453 177.767 176.300 0.023 0.000 1.065 425 D CA 0.177 54.218 54.000 0.069 0.000 0.848 425 D CB 0.486 41.311 40.800 0.042 0.000 0.949 425 D HN 0.602 nan 8.370 nan 0.000 0.509 426 A N 0.791 123.706 122.820 0.158 0.000 2.067 426 A HA -0.041 4.277 4.320 -0.002 0.000 0.217 426 A C 1.926 179.615 177.584 0.175 0.000 1.156 426 A CA 0.400 52.596 52.037 0.265 0.000 0.683 426 A CB -0.243 19.050 19.000 0.489 0.000 0.808 426 A HN 0.063 nan 8.150 nan 0.000 0.455 427 I N 0.399 121.054 120.570 0.141 0.000 2.099 427 I HA -0.096 4.073 4.170 -0.002 0.000 0.239 427 I C -1.142 175.091 176.117 0.193 0.000 1.066 427 I CA 0.786 62.171 61.300 0.142 0.000 1.324 427 I CB -2.718 35.352 38.000 0.116 0.000 1.037 427 I HN 0.143 nan 8.210 nan 0.000 0.401 431 F N -0.272 119.664 119.950 -0.023 0.000 2.270 431 F HA 0.037 4.563 4.527 -0.003 0.000 0.295 431 F C 1.896 177.571 175.800 -0.208 0.000 1.087 431 F CA 0.980 58.900 58.000 -0.135 0.000 1.365 431 F CB 0.006 38.873 39.000 -0.222 0.000 1.056 431 F HN 0.024 nan 8.300 nan 0.000 0.506 432 Y N -1.990 118.350 120.300 0.066 0.000 2.286 432 Y HA -0.026 4.523 4.550 -0.001 0.000 0.293 432 Y C -0.182 175.485 175.900 -0.389 0.000 1.124 432 Y CA 0.661 58.673 58.100 -0.146 0.000 1.178 432 Y CB -0.237 38.177 38.460 -0.077 0.000 1.010 432 Y HN -0.107 nan 8.280 nan 0.000 0.536 433 Y N -0.537 119.894 120.300 0.219 0.000 2.344 433 Y HA 0.357 4.908 4.550 0.001 0.000 0.328 433 Y C -2.698 173.301 175.900 0.163 0.000 1.067 433 Y CA -3.353 54.871 58.100 0.207 0.000 1.247 433 Y CB 1.097 39.757 38.460 0.333 0.000 1.113 433 Y HN -0.183 nan 8.280 nan 0.000 0.465 434 P HA 0.209 nan 4.420 nan 0.000 0.269 434 P C 0.752 178.131 177.300 0.133 0.000 1.263 434 P CA 0.891 64.043 63.100 0.088 0.000 0.813 434 P CB 0.434 32.139 31.700 0.010 0.000 0.868 435 G N 2.324 111.217 108.800 0.155 0.000 2.141 435 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.164 435 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.164 435 G C -0.392 174.611 174.900 0.173 0.000 1.009 435 G CA -0.932 44.247 45.100 0.131 0.000 0.677 435 G HN 0.470 nan 8.290 nan 0.000 0.508 436 W N 2.537 123.884 121.300 0.079 0.000 2.397 436 W HA 0.545 5.206 4.660 0.002 0.000 0.327 436 W C 0.443 176.993 176.519 0.052 0.000 1.421 436 W CA 0.345 57.731 57.345 0.069 0.000 1.288 436 W CB 0.405 29.940 29.460 0.124 0.000 1.312 436 W HN 0.155 nan 8.180 nan 0.000 0.559 437 K N 7.289 127.335 120.400 -0.590 0.000 2.221 437 K HA 0.287 4.606 4.320 -0.002 0.000 0.258 437 K C -0.731 175.191 176.600 -1.128 0.000 0.944 437 K CA -1.165 54.784 56.287 -0.563 0.000 0.823 437 K CB 1.521 33.839 32.500 -0.304 0.000 1.113 437 K HN 0.342 nan 8.250 nan 0.000 0.431 438 F N 2.828 122.236 119.950 -0.904 0.000 2.607 438 F HA 0.005 4.534 4.527 0.004 0.000 0.374 438 F C -0.025 175.518 175.800 -0.429 0.000 1.104 438 F CA 0.558 58.143 58.000 -0.691 0.000 1.296 438 F CB 0.500 39.407 39.000 -0.155 0.000 1.085 438 F HN 0.442 nan 8.300 nan 0.000 0.584 439 D N 6.068 125.718 120.400 -1.249 0.000 2.696 439 D HA 0.171 4.809 4.640 -0.002 0.000 0.251 439 D C 0.507 176.106 176.300 -1.168 0.000 1.188 439 D CA -0.533 52.875 54.000 -0.987 0.000 0.876 439 D CB 1.375 41.842 40.800 -0.555 0.000 1.334 439 D HN 0.789 nan 8.370 nan 0.000 0.540 440 R N 1.988 121.903 120.500 -0.975 0.000 2.276 440 R HA 0.100 4.439 4.340 -0.002 0.000 0.203 440 R C 0.718 176.890 176.300 -0.213 0.000 1.017 440 R CA 0.436 56.248 56.100 -0.480 0.000 1.010 440 R CB 0.374 30.638 30.300 -0.060 0.000 0.900 440 R HN -0.006 nan 8.270 nan 0.000 0.469 441 K N 0.559 120.833 120.400 -0.211 0.000 2.402 441 K HA 0.196 4.515 4.320 -0.002 0.000 0.204 441 K C -0.326 176.228 176.600 -0.076 0.000 1.056 441 K CA -0.181 56.051 56.287 -0.092 0.000 1.069 441 K CB 0.942 33.407 32.500 -0.058 0.000 0.888 441 K HN -0.055 nan 8.250 nan 0.000 0.546 442 R N 1.333 121.741 120.500 -0.153 0.000 2.513 442 R HA 0.314 4.653 4.340 -0.002 0.000 0.301 442 R C -2.871 173.369 176.300 -0.100 0.000 0.968 442 R CA -2.145 53.885 56.100 -0.116 0.000 0.872 442 R CB 1.332 31.527 30.300 -0.175 0.000 1.177 442 R HN -0.175 nan 8.270 nan 0.000 0.444 443 P HA 0.097 nan 4.420 nan 0.000 0.268 443 P C -0.563 176.729 177.300 -0.013 0.000 1.205 443 P CA -0.039 63.060 63.100 -0.002 0.000 0.771 443 P CB 0.807 32.535 31.700 0.046 0.000 0.858 447 R N 2.350 122.679 120.500 -0.285 0.000 2.628 447 R HA 0.863 5.201 4.340 -0.002 0.000 0.288 447 R C -0.713 175.482 176.300 -0.175 0.000 0.980 447 R CA -0.492 55.383 56.100 -0.376 0.000 0.891 447 R CB 2.861 32.667 30.300 -0.824 0.000 1.188 447 R HN 0.641 nan 8.270 nan 0.000 0.450 448 E N 0.000 120.126 120.200 -0.123 0.000 2.725 448 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 448 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 448 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440