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 1te6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIEKIWAREI LDSRGNPTVE VDLYTAKGLF RAAVPSGAST GIYEALELRD DATA SEQUENCE GDKQRYLGKG VLKAVDHINS TIAPALISSG LSVVEQEKLD NLMLELDGTE DATA SEQUENCE NKSKFGANAI LGVSLAVCKA GAAERELPLY RHIAQLAGNS DLILPVPAFN DATA SEQUENCE VINGGSHAGN KLAMQEFMIL PVGAESFRDA MRLGAEVYHT LKGVIKDKYG DATA SEQUENCE KDATNVGDEG GFAPNILENS EALELVKEAI DKAGYTEKIV IGMDVAASEF DATA SEQUENCE YRDGKYDLDF KSPTDPSRYI TGDQLGALYQ DFVRDYPVVS IEDPFDQDDW DATA SEQUENCE AAWSKFTANV GIQIVGDDLT VTNPKRIERA VEEKACNCLL LKVNQIGSVT DATA SEQUENCE EAIQACKLAQ ENGWGVMVSH RSGETEDTFI ADLVVGLCTG QIKTGAPCRS DATA SEQUENCE ERLAKYNQLM RIEEELGDEA RFAGHNFRNP SVLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.044 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 I N 2.930 123.528 120.570 0.047 0.000 2.379 2 I HA 0.297 4.465 4.170 -0.003 0.000 0.290 2 I C 1.367 177.534 176.117 0.083 0.000 1.063 2 I CA 0.408 61.752 61.300 0.072 0.000 1.351 2 I CB 0.582 38.620 38.000 0.063 0.000 1.410 2 I HN 0.433 nan 8.210 nan 0.000 0.505 3 E N 4.830 125.099 120.200 0.116 0.000 2.140 3 E HA 0.033 4.381 4.350 -0.003 0.000 0.191 3 E C 0.512 177.170 176.600 0.097 0.000 0.973 3 E CA 0.581 57.039 56.400 0.096 0.000 0.829 3 E CB 0.650 30.410 29.700 0.100 0.000 0.781 3 E HN 0.475 nan 8.360 nan 0.000 0.466 4 K N 0.183 120.683 120.400 0.166 0.000 2.597 4 K HA 0.422 4.740 4.320 -0.003 0.000 0.282 4 K C -2.044 174.722 176.600 0.276 0.000 0.975 4 K CA -0.447 55.945 56.287 0.174 0.000 0.867 4 K CB 1.515 34.065 32.500 0.083 0.000 1.465 4 K HN -0.107 nan 8.250 nan 0.000 0.417 5 I N 2.317 123.036 120.570 0.249 0.000 2.569 5 I HA 0.438 4.607 4.170 -0.003 0.000 0.290 5 I C -1.451 174.867 176.117 0.335 0.000 1.088 5 I CA -0.542 60.907 61.300 0.249 0.000 1.047 5 I CB 1.877 39.953 38.000 0.127 0.000 1.237 5 I HN 0.570 nan 8.210 nan 0.000 0.421 6 W N 7.081 128.443 121.300 0.104 0.000 2.830 6 W HA 0.770 5.429 4.660 -0.002 0.000 0.335 6 W C -1.474 175.069 176.519 0.041 0.000 1.043 6 W CA -0.609 56.779 57.345 0.071 0.000 1.239 6 W CB 1.967 31.489 29.460 0.103 0.000 1.378 6 W HN 0.556 nan 8.180 nan 0.000 0.456 7 A N 6.144 128.541 122.820 -0.706 0.000 2.320 7 A HA 0.907 5.225 4.320 -0.003 0.000 0.334 7 A C -0.695 176.456 177.584 -0.721 0.000 1.147 7 A CA -0.710 51.008 52.037 -0.531 0.000 0.820 7 A CB 1.501 20.280 19.000 -0.368 0.000 1.218 7 A HN 0.760 nan 8.150 nan 0.000 0.482 8 R N 0.546 120.841 120.500 -0.341 0.000 2.817 8 R HA 0.644 4.982 4.340 -0.003 0.000 0.268 8 R C -1.058 175.164 176.300 -0.130 0.000 1.027 8 R CA -0.765 55.210 56.100 -0.209 0.000 0.928 8 R CB 1.214 31.497 30.300 -0.028 0.000 1.228 8 R HN 0.648 nan 8.270 nan 0.000 0.469 9 E N 1.577 121.727 120.200 -0.084 0.000 2.174 9 E HA 0.392 4.740 4.350 -0.003 0.000 0.282 9 E C -0.789 175.777 176.600 -0.057 0.000 0.992 9 E CA -0.847 55.502 56.400 -0.085 0.000 0.803 9 E CB 0.979 30.631 29.700 -0.080 0.000 1.090 9 E HN 0.460 nan 8.360 nan 0.000 0.396 10 I N 0.895 121.420 120.570 -0.074 0.000 3.294 10 I HA 0.485 4.653 4.170 -0.003 0.000 0.311 10 I C -1.373 174.693 176.117 -0.086 0.000 1.111 10 I CA -1.120 60.150 61.300 -0.049 0.000 0.976 10 I CB 1.228 39.212 38.000 -0.027 0.000 1.260 10 I HN 0.373 nan 8.210 nan 0.000 0.474 11 L N 2.133 123.324 121.223 -0.053 0.000 2.317 11 L HA 0.491 4.829 4.340 -0.003 0.000 0.281 11 L C -0.684 176.162 176.870 -0.041 0.000 1.024 11 L CA -0.827 53.975 54.840 -0.063 0.000 0.810 11 L CB 1.358 43.410 42.059 -0.012 0.000 1.240 11 L HN 0.819 nan 8.230 nan 0.000 0.427 12 D N 0.402 120.771 120.400 -0.052 0.000 2.447 12 D HA 0.037 4.675 4.640 -0.003 0.000 0.265 12 D C 1.128 177.416 176.300 -0.021 0.000 1.250 12 D CA -0.290 53.688 54.000 -0.037 0.000 1.046 12 D CB 0.595 41.366 40.800 -0.048 0.000 1.095 12 D HN 0.483 nan 8.370 nan 0.000 0.555 13 S N -1.028 114.661 115.700 -0.019 0.000 2.465 13 S HA -0.181 4.287 4.470 -0.003 0.000 0.241 13 S C 1.453 176.049 174.600 -0.008 0.000 1.000 13 S CA 0.623 58.817 58.200 -0.010 0.000 0.964 13 S CB -0.417 62.775 63.200 -0.013 0.000 0.763 13 S HN 0.517 nan 8.310 nan 0.000 0.512 14 R N 0.280 120.771 120.500 -0.014 0.000 2.362 14 R HA 0.291 4.629 4.340 -0.003 0.000 0.227 14 R C 1.266 177.574 176.300 0.014 0.000 0.905 14 R CA 0.400 56.498 56.100 -0.003 0.000 1.067 14 R CB 0.256 30.549 30.300 -0.013 0.000 1.078 14 R HN 0.564 nan 8.270 nan 0.000 0.516 15 G N 1.337 110.144 108.800 0.012 0.000 2.132 15 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.234 15 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.234 15 G C -0.437 174.479 174.900 0.027 0.000 0.989 15 G CA -0.393 44.728 45.100 0.036 0.000 0.676 15 G HN 0.232 nan 8.290 nan 0.000 0.522 16 N N 0.937 119.619 118.700 -0.030 0.000 2.456 16 N HA 0.525 5.264 4.740 -0.003 0.000 0.296 16 N C -2.750 172.642 175.510 -0.197 0.000 1.102 16 N CA -1.442 51.554 53.050 -0.090 0.000 0.924 16 N CB 1.750 40.204 38.487 -0.054 0.000 1.186 16 N HN 0.005 nan 8.380 nan 0.000 0.492 17 P HA 0.121 nan 4.420 nan 0.000 0.269 17 P C -0.178 176.999 177.300 -0.206 0.000 1.215 17 P CA 0.235 63.102 63.100 -0.389 0.000 0.780 17 P CB 0.728 32.090 31.700 -0.564 0.000 0.898 18 T N 0.619 115.077 114.554 -0.160 0.000 2.762 18 T HA 0.379 4.728 4.350 -0.003 0.000 0.301 18 T C -1.288 173.352 174.700 -0.100 0.000 1.299 18 T CA -0.560 61.475 62.100 -0.109 0.000 1.005 18 T CB 0.704 69.523 68.868 -0.082 0.000 1.377 18 T HN -0.046 nan 8.240 nan 0.000 0.504 19 V N 2.599 122.463 119.914 -0.084 0.000 2.546 19 V HA 0.574 4.693 4.120 -0.003 0.000 0.284 19 V C 0.183 176.231 176.094 -0.077 0.000 1.050 19 V CA -0.266 61.982 62.300 -0.087 0.000 0.981 19 V CB 1.252 33.026 31.823 -0.081 0.000 0.990 19 V HN 0.845 nan 8.190 nan 0.000 0.474 20 E N 3.498 123.649 120.200 -0.082 0.000 2.272 20 E HA 0.689 5.037 4.350 -0.003 0.000 0.269 20 E C -1.963 174.593 176.600 -0.074 0.000 0.877 20 E CA -0.542 55.821 56.400 -0.061 0.000 0.755 20 E CB 2.333 32.011 29.700 -0.037 0.000 1.192 20 E HN 0.434 nan 8.360 nan 0.000 0.422 21 V N 3.431 123.313 119.914 -0.052 0.000 2.588 21 V HA 0.346 4.464 4.120 -0.003 0.000 0.304 21 V C -1.062 175.030 176.094 -0.004 0.000 1.042 21 V CA -0.929 61.344 62.300 -0.044 0.000 0.877 21 V CB 2.002 33.796 31.823 -0.049 0.000 0.996 21 V HN 0.716 nan 8.190 nan 0.000 0.425 22 D N 3.805 124.226 120.400 0.035 0.000 2.256 22 D HA 0.598 5.237 4.640 -0.003 0.000 0.240 22 D C -0.694 175.625 176.300 0.031 0.000 1.062 22 D CA -0.019 53.987 54.000 0.011 0.000 0.832 22 D CB 2.234 43.087 40.800 0.087 0.000 1.135 22 D HN 0.437 nan 8.370 nan 0.000 0.484 23 L N 3.032 124.235 121.223 -0.033 0.000 2.356 23 L HA 0.464 4.802 4.340 -0.003 0.000 0.277 23 L C -1.528 175.354 176.870 0.020 0.000 0.996 23 L CA -0.748 54.135 54.840 0.072 0.000 0.822 23 L CB 0.995 43.115 42.059 0.102 0.000 1.256 23 L HN 0.280 nan 8.230 nan 0.000 0.413 24 Y N 2.754 123.151 120.300 0.161 0.000 2.360 24 Y HA 0.659 5.208 4.550 -0.001 0.000 0.337 24 Y C 0.645 176.642 175.900 0.162 0.000 1.039 24 Y CA -0.256 57.934 58.100 0.150 0.000 1.109 24 Y CB 2.186 40.694 38.460 0.079 0.000 1.201 24 Y HN 0.656 nan 8.280 nan 0.000 0.458 25 T N -2.042 112.727 114.554 0.358 0.000 2.716 25 T HA 0.636 4.984 4.350 -0.003 0.000 0.286 25 T C 0.833 175.666 174.700 0.221 0.000 1.052 25 T CA -0.367 61.884 62.100 0.251 0.000 1.024 25 T CB 1.123 70.121 68.868 0.217 0.000 1.349 25 T HN 0.535 nan 8.240 nan 0.000 0.525 26 A N 0.182 123.092 122.820 0.150 0.000 2.067 26 A HA 0.054 4.372 4.320 -0.003 0.000 0.219 26 A C 2.056 179.718 177.584 0.130 0.000 1.158 26 A CA 0.907 53.012 52.037 0.113 0.000 0.661 26 A CB -0.732 18.311 19.000 0.072 0.000 0.801 26 A HN 0.640 nan 8.150 nan 0.000 0.452 27 K N -0.896 119.624 120.400 0.199 0.000 2.366 27 K HA 0.204 4.522 4.320 -0.003 0.000 0.198 27 K C 1.105 177.807 176.600 0.170 0.000 1.044 27 K CA 0.905 57.334 56.287 0.237 0.000 0.973 27 K CB -0.130 32.589 32.500 0.366 0.000 0.767 27 K HN 0.645 nan 8.250 nan 0.000 0.475 28 G N 0.708 109.581 108.800 0.123 0.000 2.250 28 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.252 28 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.252 28 G C -1.981 172.668 174.900 -0.420 0.000 1.325 28 G CA -0.600 44.411 45.100 -0.148 0.000 1.091 28 G HN 0.083 nan 8.290 nan 0.000 0.476 29 L N 0.408 121.189 121.223 -0.736 0.000 2.295 29 L HA 0.904 5.242 4.340 -0.003 0.000 0.285 29 L C -1.293 174.930 176.870 -1.079 0.000 1.035 29 L CA -1.188 53.118 54.840 -0.889 0.000 0.806 29 L CB 0.791 42.450 42.059 -0.666 0.000 1.214 29 L HN 0.449 nan 8.230 nan 0.000 0.426 30 F N 4.695 124.496 119.950 -0.247 0.000 2.539 30 F HA 0.621 5.146 4.527 -0.003 0.000 0.328 30 F C -0.058 175.673 175.800 -0.115 0.000 1.148 30 F CA -0.650 57.274 58.000 -0.127 0.000 0.940 30 F CB 1.314 40.266 39.000 -0.079 0.000 1.194 30 F HN 0.511 nan 8.300 nan 0.000 0.438 31 R N 1.860 122.383 120.500 0.038 0.000 2.803 31 R HA 1.018 5.356 4.340 -0.003 0.000 0.276 31 R C -1.546 174.780 176.300 0.044 0.000 0.978 31 R CA -1.106 55.005 56.100 0.019 0.000 0.939 31 R CB 2.228 32.518 30.300 -0.017 0.000 1.179 31 R HN 0.652 nan 8.270 nan 0.000 0.472 32 A N 1.087 123.917 122.820 0.018 0.000 2.556 32 A HA 0.880 5.198 4.320 -0.003 0.000 0.294 32 A C -1.497 176.074 177.584 -0.022 0.000 1.091 32 A CA -0.524 51.517 52.037 0.006 0.000 0.704 32 A CB 2.003 20.984 19.000 -0.032 0.000 1.300 32 A HN 1.013 nan 8.150 nan 0.000 0.406 33 A N -0.049 122.757 122.820 -0.024 0.000 2.469 33 A HA 0.768 5.087 4.320 -0.003 0.000 0.299 33 A C -1.078 176.478 177.584 -0.047 0.000 1.098 33 A CA -0.519 51.498 52.037 -0.035 0.000 0.737 33 A CB 1.384 20.372 19.000 -0.020 0.000 1.312 33 A HN 1.390 nan 8.150 nan 0.000 0.414 34 V N 3.003 122.885 119.914 -0.053 0.000 2.435 34 V HA 0.498 4.616 4.120 -0.003 0.000 0.290 34 V C -1.960 174.108 176.094 -0.043 0.000 1.030 34 V CA -1.306 60.961 62.300 -0.055 0.000 0.881 34 V CB 1.445 33.233 31.823 -0.059 0.000 0.983 34 V HN 0.883 nan 8.190 nan 0.000 0.445 35 P HA 0.337 nan 4.420 nan 0.000 0.279 35 P C -0.763 176.512 177.300 -0.040 0.000 1.276 35 P CA -0.462 62.617 63.100 -0.034 0.000 0.801 35 P CB 1.541 33.228 31.700 -0.021 0.000 1.127 36 S N -1.037 114.634 115.700 -0.049 0.000 2.614 36 S HA 0.598 5.066 4.470 -0.003 0.000 0.275 36 S C -0.242 174.327 174.600 -0.052 0.000 1.161 36 S CA -0.629 57.544 58.200 -0.044 0.000 0.969 36 S CB 0.393 63.566 63.200 -0.044 0.000 1.059 36 S HN 0.646 nan 8.310 nan 0.000 0.482 37 G N 1.875 110.656 108.800 -0.033 0.000 2.504 37 G HA2 0.612 4.570 3.960 -0.003 0.000 0.288 37 G HA3 0.612 4.570 3.960 -0.003 0.000 0.288 37 G C 0.757 175.659 174.900 0.004 0.000 1.182 37 G CA -0.056 45.031 45.100 -0.022 0.000 0.894 37 G HN 1.030 nan 8.290 nan 0.000 0.521 38 A N -0.101 122.746 122.820 0.046 0.000 1.969 38 A HA 0.333 4.651 4.320 -0.003 0.000 0.205 38 A C 1.699 179.350 177.584 0.111 0.000 1.364 38 A CA 1.107 53.196 52.037 0.086 0.000 0.756 38 A CB -0.244 18.837 19.000 0.135 0.000 0.988 38 A HN 1.217 nan 8.150 nan 0.000 0.490 39 S N 2.030 117.822 115.700 0.153 0.000 3.363 39 S HA 0.398 4.866 4.470 -0.003 0.000 0.267 39 S C 0.034 174.666 174.600 0.052 0.000 1.288 39 S CA 0.074 58.326 58.200 0.087 0.000 0.948 39 S CB -0.791 62.440 63.200 0.053 0.000 1.397 39 S HN 0.557 nan 8.310 nan 0.000 0.493 40 T N 0.274 114.849 114.554 0.035 0.000 2.799 40 T HA 0.660 5.009 4.350 -0.003 0.000 0.286 40 T C 0.691 175.392 174.700 0.002 0.000 0.973 40 T CA -0.621 61.491 62.100 0.019 0.000 1.035 40 T CB 1.151 70.027 68.868 0.014 0.000 0.932 40 T HN 0.578 nan 8.240 nan 0.000 0.469 41 G N 1.939 110.744 108.800 0.009 0.000 2.491 41 G HA2 0.390 4.348 3.960 -0.003 0.000 0.242 41 G HA3 0.390 4.348 3.960 -0.003 0.000 0.242 41 G C 1.098 175.974 174.900 -0.039 0.000 1.266 41 G CA -0.803 44.299 45.100 0.003 0.000 0.844 41 G HN 1.067 nan 8.290 nan 0.000 0.571 42 I N -1.127 119.361 120.570 -0.136 0.000 2.756 42 I HA -0.039 4.129 4.170 -0.003 0.000 0.262 42 I C 1.168 177.074 176.117 -0.352 0.000 1.225 42 I CA 0.891 62.024 61.300 -0.279 0.000 1.472 42 I CB -0.179 37.565 38.000 -0.425 0.000 1.094 42 I HN 0.486 nan 8.210 nan 0.000 0.454 43 Y N 1.701 121.999 120.300 -0.002 0.000 2.457 43 Y HA 0.310 4.859 4.550 -0.003 0.000 0.263 43 Y C 0.947 176.847 175.900 -0.000 0.000 1.164 43 Y CA -0.462 57.640 58.100 0.002 0.000 1.274 43 Y CB -0.089 38.376 38.460 0.008 0.000 1.097 43 Y HN 0.207 nan 8.280 nan 0.000 0.523 44 E N 1.119 121.373 120.200 0.089 0.000 2.398 44 E HA 0.281 4.629 4.350 -0.003 0.000 0.263 44 E C 0.222 176.845 176.600 0.039 0.000 1.046 44 E CA -0.308 56.127 56.400 0.058 0.000 0.908 44 E CB 0.770 30.489 29.700 0.032 0.000 0.963 44 E HN 0.269 nan 8.360 nan 0.000 0.431 45 A N 2.497 125.336 122.820 0.032 0.000 2.507 45 A HA 0.019 4.337 4.320 -0.003 0.000 0.235 45 A C -0.104 177.485 177.584 0.009 0.000 1.070 45 A CA -0.337 51.711 52.037 0.018 0.000 0.768 45 A CB 0.142 19.149 19.000 0.011 0.000 1.011 45 A HN 0.509 nan 8.150 nan 0.000 0.502 46 L N 1.070 122.295 121.223 0.003 0.000 2.513 46 L HA 0.155 4.494 4.340 -0.003 0.000 0.272 46 L C 0.633 177.506 176.870 0.005 0.000 1.187 46 L CA 0.633 55.474 54.840 0.001 0.000 0.895 46 L CB 0.259 42.317 42.059 -0.002 0.000 1.147 46 L HN 0.751 nan 8.230 nan 0.000 0.483 47 E N 5.108 125.310 120.200 0.004 0.000 2.046 47 E HA 0.207 4.555 4.350 -0.003 0.000 0.279 47 E C -1.097 175.508 176.600 0.010 0.000 0.989 47 E CA -0.942 55.460 56.400 0.003 0.000 0.798 47 E CB 0.864 30.562 29.700 -0.003 0.000 1.086 47 E HN 0.617 nan 8.360 nan 0.000 0.399 48 L N 5.832 127.068 121.223 0.022 0.000 2.369 48 L HA 0.233 4.571 4.340 -0.003 0.000 0.279 48 L C -0.694 176.190 176.870 0.022 0.000 1.108 48 L CA 0.246 55.107 54.840 0.036 0.000 0.852 48 L CB 0.172 42.276 42.059 0.075 0.000 1.169 48 L HN 0.485 nan 8.230 nan 0.000 0.452 49 R N 3.402 123.913 120.500 0.018 0.000 2.664 49 R HA 0.286 4.624 4.340 -0.003 0.000 0.286 49 R C 0.308 176.619 176.300 0.018 0.000 0.967 49 R CA -0.715 55.390 56.100 0.009 0.000 0.933 49 R CB 1.369 31.674 30.300 0.008 0.000 1.146 49 R HN 0.586 nan 8.270 nan 0.000 0.468 50 D N 0.655 121.064 120.400 0.015 0.000 2.178 50 D HA -0.017 4.621 4.640 -0.003 0.000 0.202 50 D C 1.032 177.347 176.300 0.026 0.000 0.974 50 D CA 1.500 55.512 54.000 0.020 0.000 0.841 50 D CB 0.124 40.936 40.800 0.020 0.000 0.953 50 D HN 0.904 nan 8.370 nan 0.000 0.478 51 G N 1.437 110.255 108.800 0.030 0.000 2.160 51 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.251 51 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.251 51 G C -0.139 174.780 174.900 0.032 0.000 1.008 51 G CA 0.268 45.386 45.100 0.030 0.000 0.724 51 G HN 0.334 nan 8.290 nan 0.000 0.514 52 D N 0.071 120.494 120.400 0.039 0.000 2.468 52 D HA 0.462 5.100 4.640 -0.003 0.000 0.218 52 D C 1.580 177.904 176.300 0.040 0.000 1.155 52 D CA -0.618 53.404 54.000 0.036 0.000 0.924 52 D CB 0.582 41.405 40.800 0.039 0.000 1.029 52 D HN 0.053 nan 8.370 nan 0.000 0.515 53 K N 1.657 122.076 120.400 0.031 0.000 2.218 53 K HA -0.192 4.126 4.320 -0.003 0.000 0.205 53 K C 1.397 178.009 176.600 0.021 0.000 1.046 53 K CA 0.959 57.263 56.287 0.028 0.000 0.933 53 K CB 0.010 32.523 32.500 0.022 0.000 0.728 53 K HN 0.282 nan 8.250 nan 0.000 0.454 54 Q N 0.260 120.069 119.800 0.015 0.000 2.415 54 Q HA 0.083 4.421 4.340 -0.003 0.000 0.206 54 Q C -0.680 175.314 176.000 -0.010 0.000 0.946 54 Q CA 0.313 56.117 55.803 0.001 0.000 0.951 54 Q CB 0.222 28.960 28.738 0.000 0.000 1.026 54 Q HN 0.050 nan 8.270 nan 0.000 0.510 55 R N -0.943 119.564 120.500 0.012 0.000 2.512 55 R HA 0.143 4.481 4.340 -0.003 0.000 0.291 55 R C -1.085 175.278 176.300 0.105 0.000 1.097 55 R CA -0.490 55.616 56.100 0.010 0.000 0.940 55 R CB 0.373 30.704 30.300 0.053 0.000 1.198 55 R HN 0.260 nan 8.270 nan 0.000 0.429 56 Y N 5.147 125.450 120.300 0.005 0.000 3.978 56 Y HA -0.334 4.215 4.550 -0.003 0.000 0.219 56 Y C 0.353 176.257 175.900 0.007 0.000 1.153 56 Y CA 1.177 59.281 58.100 0.005 0.000 1.718 56 Y CB -1.009 37.453 38.460 0.003 0.000 1.541 56 Y HN 0.732 nan 8.280 nan 0.000 0.640 57 L N -1.670 119.617 121.223 0.106 0.000 3.717 57 L HA -0.339 3.999 4.340 -0.003 0.000 0.414 57 L C 1.312 178.228 176.870 0.077 0.000 1.228 57 L CA 0.952 55.837 54.840 0.074 0.000 0.918 57 L CB -1.969 40.133 42.059 0.071 0.000 1.865 57 L HN 0.882 nan 8.230 nan 0.000 0.922 58 G N -0.566 108.286 108.800 0.086 0.000 2.148 58 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.254 58 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.254 58 G C 0.665 175.603 174.900 0.064 0.000 0.981 58 G CA 0.683 45.824 45.100 0.067 0.000 0.670 58 G HN 0.555 nan 8.290 nan 0.000 0.528 59 K N 0.511 120.962 120.400 0.086 0.000 2.397 59 K HA 0.332 4.650 4.320 -0.003 0.000 0.202 59 K C 1.634 178.222 176.600 -0.021 0.000 1.022 59 K CA 0.129 56.435 56.287 0.033 0.000 1.141 59 K CB 0.636 33.151 32.500 0.025 0.000 0.857 59 K HN 0.399 nan 8.250 nan 0.000 0.514 60 G N 0.890 109.707 108.800 0.029 0.000 2.664 60 G HA2 0.163 4.121 3.960 -0.003 0.000 0.242 60 G HA3 0.163 4.121 3.960 -0.003 0.000 0.242 60 G C 0.492 175.364 174.900 -0.046 0.000 1.225 60 G CA -0.340 44.748 45.100 -0.020 0.000 0.849 60 G HN 0.116 nan 8.290 nan 0.000 0.581 61 V N -0.075 119.794 119.914 -0.075 0.000 2.841 61 V HA 0.319 4.437 4.120 -0.003 0.000 0.363 61 V C 1.418 177.470 176.094 -0.068 0.000 1.330 61 V CA -0.260 62.002 62.300 -0.063 0.000 1.207 61 V CB -0.421 31.355 31.823 -0.079 0.000 1.318 61 V HN 0.613 nan 8.190 nan 0.000 0.603 62 L N -0.477 120.713 121.223 -0.055 0.000 2.093 62 L HA -0.033 4.305 4.340 -0.003 0.000 0.208 62 L C 2.637 179.442 176.870 -0.108 0.000 1.085 62 L CA 1.726 56.523 54.840 -0.073 0.000 0.755 62 L CB -0.488 41.548 42.059 -0.039 0.000 0.904 62 L HN 0.352 nan 8.230 nan 0.000 0.435 63 K N 0.416 120.762 120.400 -0.090 0.000 2.026 63 K HA -0.157 4.161 4.320 -0.003 0.000 0.208 63 K C 2.283 178.790 176.600 -0.154 0.000 1.048 63 K CA 1.495 57.693 56.287 -0.149 0.000 0.929 63 K CB -0.300 32.168 32.500 -0.053 0.000 0.713 63 K HN 0.278 nan 8.250 nan 0.000 0.439 64 A N 1.028 123.836 122.820 -0.021 0.000 1.933 64 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 64 A C 2.374 179.920 177.584 -0.063 0.000 1.175 64 A CA 1.310 53.371 52.037 0.040 0.000 0.628 64 A CB -0.578 18.436 19.000 0.023 0.000 0.814 64 A HN 0.075 nan 8.150 nan 0.000 0.444 65 V N 0.524 120.359 119.914 -0.132 0.000 2.358 65 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 65 V C 2.132 178.074 176.094 -0.254 0.000 1.047 65 V CA 2.221 64.394 62.300 -0.211 0.000 1.035 65 V CB -0.693 30.989 31.823 -0.234 0.000 0.658 65 V HN 0.514 nan 8.190 nan 0.000 0.452 66 D N -1.256 118.999 120.400 -0.242 0.000 2.144 66 D HA -0.155 4.484 4.640 -0.003 0.000 0.200 66 D C 2.089 178.242 176.300 -0.245 0.000 0.978 66 D CA 1.122 54.972 54.000 -0.250 0.000 0.833 66 D CB -0.194 40.454 40.800 -0.254 0.000 0.961 66 D HN 0.483 nan 8.370 nan 0.000 0.470 67 H N 0.370 119.326 119.070 -0.190 0.000 2.387 67 H HA -0.062 4.492 4.556 -0.003 0.000 0.299 67 H C 2.210 177.279 175.328 -0.431 0.000 1.090 67 H CA 0.490 56.341 56.048 -0.329 0.000 1.332 67 H CB 0.079 29.645 29.762 -0.327 0.000 1.386 67 H HN 0.160 nan 8.280 nan 0.000 0.516 68 I N 1.165 121.616 120.570 -0.198 0.000 2.163 68 I HA -0.210 3.958 4.170 -0.003 0.000 0.240 68 I C 1.850 177.863 176.117 -0.173 0.000 1.081 68 I CA 0.950 62.126 61.300 -0.207 0.000 1.353 68 I CB -0.788 37.104 38.000 -0.179 0.000 1.054 68 I HN 0.211 nan 8.210 nan 0.000 0.407 69 N N 0.495 119.079 118.700 -0.193 0.000 2.270 69 N HA -0.073 4.666 4.740 -0.003 0.000 0.181 69 N C 1.821 177.310 175.510 -0.034 0.000 1.016 69 N CA 1.083 54.062 53.050 -0.118 0.000 0.870 69 N CB -0.049 38.287 38.487 -0.251 0.000 0.979 69 N HN 0.248 nan 8.380 nan 0.000 0.431 70 S N -1.092 114.565 115.700 -0.071 0.000 2.497 70 S HA 0.139 4.607 4.470 -0.003 0.000 0.218 70 S C 1.493 176.069 174.600 -0.039 0.000 1.023 70 S CA 0.373 58.554 58.200 -0.031 0.000 0.913 70 S CB 0.716 63.897 63.200 -0.032 0.000 0.800 70 S HN 0.318 nan 8.310 nan 0.000 0.505 71 T N 1.271 115.761 114.554 -0.107 0.000 3.232 71 T HA 0.356 4.704 4.350 -0.003 0.000 0.259 71 T C 1.676 176.285 174.700 -0.151 0.000 0.987 71 T CA -0.131 61.897 62.100 -0.120 0.000 1.096 71 T CB -0.117 68.643 68.868 -0.180 0.000 1.131 71 T HN 0.119 nan 8.240 nan 0.000 0.445 72 I N 2.131 122.537 120.570 -0.275 0.000 2.202 72 I HA -0.105 4.063 4.170 -0.003 0.000 0.242 72 I C 3.016 179.093 176.117 -0.065 0.000 1.091 72 I CA 1.212 62.406 61.300 -0.178 0.000 1.368 72 I CB -0.596 37.269 38.000 -0.225 0.000 1.058 72 I HN 0.214 nan 8.210 nan 0.000 0.410 73 A N 2.216 125.004 122.820 -0.055 0.000 1.859 73 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 73 A C 0.280 177.875 177.584 0.019 0.000 1.209 73 A CA 2.349 54.387 52.037 0.003 0.000 0.639 73 A CB -2.246 16.772 19.000 0.030 0.000 0.835 73 A HN 0.313 nan 8.150 nan 0.000 0.450 74 P HA -0.173 nan 4.420 nan 0.000 0.216 74 P C 1.548 178.863 177.300 0.024 0.000 1.150 74 P CA 2.083 65.198 63.100 0.025 0.000 0.837 74 P CB -0.196 31.518 31.700 0.023 0.000 0.786 75 A N 0.447 123.280 122.820 0.021 0.000 1.873 75 A HA -0.113 4.206 4.320 -0.003 0.000 0.215 75 A C 2.487 180.088 177.584 0.028 0.000 1.186 75 A CA 1.372 53.427 52.037 0.029 0.000 0.616 75 A CB -1.518 17.506 19.000 0.041 0.000 0.823 75 A HN 0.125 nan 8.150 nan 0.000 0.442 76 L N -0.669 120.570 121.223 0.026 0.000 2.141 76 L HA -0.132 4.206 4.340 -0.003 0.000 0.209 76 L C 2.426 179.314 176.870 0.029 0.000 1.094 76 L CA 0.971 55.827 54.840 0.027 0.000 0.763 76 L CB -0.601 41.473 42.059 0.024 0.000 0.908 76 L HN 0.369 nan 8.230 nan 0.000 0.437 77 I N -0.695 119.895 120.570 0.033 0.000 2.252 77 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 77 I C 2.643 178.777 176.117 0.028 0.000 1.102 77 I CA 1.037 62.358 61.300 0.036 0.000 1.385 77 I CB -0.214 37.811 38.000 0.040 0.000 1.064 77 I HN 0.127 nan 8.210 nan 0.000 0.414 78 S N 0.551 116.267 115.700 0.026 0.000 2.382 78 S HA -0.186 4.282 4.470 -0.003 0.000 0.228 78 S C 2.204 176.817 174.600 0.020 0.000 1.027 78 S CA 1.660 59.874 58.200 0.022 0.000 0.991 78 S CB -0.366 62.847 63.200 0.022 0.000 0.823 78 S HN 0.639 nan 8.310 nan 0.000 0.469 79 S N 1.055 116.768 115.700 0.021 0.000 2.402 79 S HA -0.029 4.439 4.470 -0.003 0.000 0.233 79 S C 1.813 176.422 174.600 0.016 0.000 1.030 79 S CA 1.377 59.588 58.200 0.018 0.000 1.003 79 S CB -1.083 62.129 63.200 0.019 0.000 0.813 79 S HN 0.946 nan 8.310 nan 0.000 0.477 80 G N 0.755 109.566 108.800 0.018 0.000 2.166 80 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.260 80 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.260 80 G C -0.008 174.900 174.900 0.014 0.000 0.986 80 G CA 0.499 45.609 45.100 0.016 0.000 0.683 80 G HN 0.611 nan 8.290 nan 0.000 0.527 81 L N 1.050 122.281 121.223 0.014 0.000 2.426 81 L HA 0.449 4.787 4.340 -0.003 0.000 0.271 81 L C 1.353 178.227 176.870 0.008 0.000 1.169 81 L CA 0.118 54.964 54.840 0.010 0.000 0.836 81 L CB 1.252 43.318 42.059 0.011 0.000 1.112 81 L HN 0.246 nan 8.230 nan 0.000 0.465 82 S N 0.982 116.684 115.700 0.003 0.000 2.576 82 S HA 0.100 4.569 4.470 -0.003 0.000 0.276 82 S C 1.168 175.761 174.600 -0.011 0.000 1.339 82 S CA -0.772 57.425 58.200 -0.006 0.000 1.039 82 S CB 1.305 64.499 63.200 -0.008 0.000 0.902 82 S HN 0.446 nan 8.310 nan 0.000 0.516 83 V N 3.822 123.716 119.914 -0.033 0.000 3.186 83 V HA -0.067 4.051 4.120 -0.003 0.000 0.270 83 V C 1.884 177.961 176.094 -0.028 0.000 1.149 83 V CA 1.664 63.935 62.300 -0.048 0.000 1.160 83 V CB -1.741 30.013 31.823 -0.115 0.000 0.758 83 V HN 0.868 nan 8.190 nan 0.000 0.516 84 V N -2.016 117.887 119.914 -0.018 0.000 2.871 84 V HA 0.116 4.235 4.120 -0.003 0.000 0.256 84 V C 1.373 177.517 176.094 0.084 0.000 1.082 84 V CA 0.969 63.300 62.300 0.051 0.000 1.105 84 V CB -0.800 31.040 31.823 0.028 0.000 0.713 84 V HN 0.521 nan 8.190 nan 0.000 0.473 85 E N 1.588 121.811 120.200 0.039 0.000 2.148 85 E HA 0.095 4.443 4.350 -0.003 0.000 0.308 85 E C 1.176 177.793 176.600 0.028 0.000 1.278 85 E CA 0.032 56.449 56.400 0.028 0.000 1.368 85 E CB 1.002 30.711 29.700 0.015 0.000 1.229 85 E HN 0.690 nan 8.360 nan 0.000 0.494 86 Q N 1.616 121.439 119.800 0.039 0.000 2.045 86 Q HA -0.243 4.095 4.340 -0.003 0.000 0.206 86 Q C 1.846 177.853 176.000 0.011 0.000 0.991 86 Q CA 2.087 57.907 55.803 0.030 0.000 0.851 86 Q CB 0.045 28.797 28.738 0.024 0.000 0.911 86 Q HN 0.527 nan 8.270 nan 0.000 0.418 87 E N -0.398 119.803 120.200 0.002 0.000 2.058 87 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 87 E C 1.799 178.400 176.600 0.001 0.000 0.997 87 E CA 1.358 57.757 56.400 -0.002 0.000 0.801 87 E CB 0.003 29.698 29.700 -0.008 0.000 0.746 87 E HN 0.301 nan 8.360 nan 0.000 0.450 88 K N 0.097 120.499 120.400 0.004 0.000 2.057 88 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 88 K C 2.305 178.910 176.600 0.009 0.000 1.049 88 K CA 1.236 57.526 56.287 0.005 0.000 0.931 88 K CB -0.142 32.361 32.500 0.006 0.000 0.714 88 K HN 0.206 nan 8.250 nan 0.000 0.440 89 L N 1.017 122.247 121.223 0.011 0.000 2.056 89 L HA -0.203 4.135 4.340 -0.003 0.000 0.207 89 L C 2.022 178.900 176.870 0.013 0.000 1.078 89 L CA 1.043 55.891 54.840 0.013 0.000 0.749 89 L CB -0.357 41.710 42.059 0.013 0.000 0.901 89 L HN 0.182 nan 8.230 nan 0.000 0.433 90 D N -0.056 120.349 120.400 0.008 0.000 2.084 90 D HA -0.157 4.482 4.640 -0.003 0.000 0.196 90 D C 1.922 178.227 176.300 0.008 0.000 0.985 90 D CA 1.044 55.048 54.000 0.006 0.000 0.826 90 D CB -0.295 40.505 40.800 -0.001 0.000 0.978 90 D HN 0.251 nan 8.370 nan 0.000 0.456 91 N N 0.977 119.679 118.700 0.004 0.000 2.205 91 N HA -0.132 4.606 4.740 -0.003 0.000 0.186 91 N C 2.031 177.545 175.510 0.007 0.000 1.015 91 N CA 0.211 53.261 53.050 0.001 0.000 0.862 91 N CB -0.340 38.145 38.487 -0.003 0.000 0.986 91 N HN 0.271 nan 8.380 nan 0.000 0.429 92 L N 0.584 121.816 121.223 0.015 0.000 2.017 92 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 92 L C 2.226 179.122 176.870 0.042 0.000 1.073 92 L CA 1.051 55.905 54.840 0.025 0.000 0.745 92 L CB -0.100 41.975 42.059 0.027 0.000 0.894 92 L HN 0.130 nan 8.230 nan 0.000 0.432 93 M N -0.827 118.805 119.600 0.052 0.000 2.159 93 M HA -0.241 4.237 4.480 -0.003 0.000 0.263 93 M C 2.209 178.547 176.300 0.063 0.000 1.063 93 M CA 1.561 56.918 55.300 0.095 0.000 1.110 93 M CB -0.354 32.300 32.600 0.090 0.000 1.374 93 M HN 0.282 nan 8.290 nan 0.000 0.411 94 L N -0.187 121.048 121.223 0.019 0.000 2.012 94 L HA -0.226 4.113 4.340 -0.003 0.000 0.210 94 L C 2.605 179.450 176.870 -0.041 0.000 1.073 94 L CA 1.181 56.011 54.840 -0.017 0.000 0.748 94 L CB -0.840 41.209 42.059 -0.017 0.000 0.891 94 L HN 0.308 nan 8.230 nan 0.000 0.431 95 E N 0.248 120.434 120.200 -0.022 0.000 2.072 95 E HA -0.151 4.198 4.350 -0.003 0.000 0.191 95 E C 2.384 178.957 176.600 -0.045 0.000 0.985 95 E CA 0.988 57.369 56.400 -0.031 0.000 0.801 95 E CB -0.265 29.428 29.700 -0.012 0.000 0.750 95 E HN 0.494 nan 8.360 nan 0.000 0.452 96 L N 0.761 121.983 121.223 -0.002 0.000 2.042 96 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 96 L C 2.364 179.105 176.870 -0.216 0.000 1.076 96 L CA 1.699 56.558 54.840 0.032 0.000 0.749 96 L CB -0.416 41.789 42.059 0.244 0.000 0.893 96 L HN 0.116 nan 8.230 nan 0.000 0.432 97 D N -0.495 119.692 120.400 -0.355 0.000 2.103 97 D HA -0.105 4.533 4.640 -0.003 0.000 0.199 97 D C 1.723 177.770 176.300 -0.422 0.000 0.978 97 D CA 1.501 55.068 54.000 -0.722 0.000 0.829 97 D CB 0.053 40.578 40.800 -0.459 0.000 0.981 97 D HN 0.301 nan 8.370 nan 0.000 0.464 98 G N -0.200 108.460 108.800 -0.233 0.000 2.189 98 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.267 98 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.267 98 G C 0.548 175.367 174.900 -0.134 0.000 0.975 98 G CA 1.232 46.239 45.100 -0.156 0.000 0.644 98 G HN 0.764 nan 8.290 nan 0.000 0.537 99 T N -3.188 111.274 114.554 -0.153 0.000 2.945 99 T HA 0.720 5.068 4.350 -0.003 0.000 0.286 99 T C 1.011 175.663 174.700 -0.080 0.000 1.025 99 T CA 0.084 62.118 62.100 -0.110 0.000 1.039 99 T CB 2.125 70.920 68.868 -0.121 0.000 1.068 99 T HN -0.077 nan 8.240 nan 0.000 0.497 100 E N 1.334 121.502 120.200 -0.054 0.000 2.072 100 E HA -0.100 4.248 4.350 -0.003 0.000 0.190 100 E C 1.579 178.163 176.600 -0.027 0.000 0.982 100 E CA 1.530 57.909 56.400 -0.035 0.000 0.803 100 E CB -0.221 29.467 29.700 -0.020 0.000 0.755 100 E HN 0.923 nan 8.360 nan 0.000 0.453 101 N N 0.313 118.998 118.700 -0.026 0.000 2.276 101 N HA 0.058 4.796 4.740 -0.003 0.000 0.212 101 N C -0.427 175.066 175.510 -0.029 0.000 1.127 101 N CA -0.131 52.910 53.050 -0.015 0.000 0.834 101 N CB 0.085 38.571 38.487 -0.002 0.000 1.014 101 N HN -0.148 nan 8.380 nan 0.000 0.491 102 K N 0.336 120.703 120.400 -0.054 0.000 3.077 102 K HA -0.166 4.153 4.320 -0.003 0.000 0.264 102 K C 0.367 176.927 176.600 -0.068 0.000 1.008 102 K CA 0.692 56.937 56.287 -0.071 0.000 0.740 102 K CB -1.755 30.727 32.500 -0.031 0.000 1.273 102 K HN 0.594 nan 8.250 nan 0.000 0.477 103 S N -1.003 114.649 115.700 -0.081 0.000 2.603 103 S HA -0.017 4.451 4.470 -0.003 0.000 0.220 103 S C 1.506 176.054 174.600 -0.088 0.000 0.967 103 S CA 0.539 58.703 58.200 -0.061 0.000 0.920 103 S CB 0.409 63.582 63.200 -0.046 0.000 0.773 103 S HN 0.471 nan 8.310 nan 0.000 0.529 104 K N 0.903 121.189 120.400 -0.190 0.000 2.108 104 K HA 0.288 4.607 4.320 -0.003 0.000 0.204 104 K C 1.324 177.773 176.600 -0.251 0.000 1.036 104 K CA 0.695 56.815 56.287 -0.277 0.000 0.965 104 K CB -0.130 32.053 32.500 -0.529 0.000 0.804 104 K HN 0.436 nan 8.250 nan 0.000 0.454 105 F N 0.482 120.242 119.950 -0.316 0.000 2.473 105 F HA 0.232 4.758 4.527 -0.003 0.000 0.294 105 F C 0.886 176.635 175.800 -0.085 0.000 1.103 105 F CA -0.033 57.744 58.000 -0.372 0.000 1.442 105 F CB 0.842 39.699 39.000 -0.238 0.000 1.097 105 F HN 0.302 nan 8.300 nan 0.000 0.547 106 G N 0.318 109.180 108.800 0.103 0.000 2.784 106 G HA2 0.029 3.987 3.960 -0.003 0.000 0.686 106 G HA3 0.029 3.987 3.960 -0.003 0.000 0.686 106 G C 0.276 175.210 174.900 0.057 0.000 1.156 106 G CA -0.617 44.526 45.100 0.071 0.000 0.757 106 G HN 0.275 nan 8.290 nan 0.000 0.642 107 A N 1.470 124.305 122.820 0.025 0.000 2.015 107 A HA -0.009 4.309 4.320 -0.003 0.000 0.219 107 A C 2.275 179.862 177.584 0.005 0.000 1.163 107 A CA 2.144 54.188 52.037 0.012 0.000 0.646 107 A CB -0.417 18.584 19.000 0.002 0.000 0.806 107 A HN 1.508 nan 8.150 nan 0.000 0.448 108 N N 1.037 119.740 118.700 0.005 0.000 2.270 108 N HA -0.008 4.730 4.740 -0.003 0.000 0.181 108 N C 1.570 177.070 175.510 -0.016 0.000 1.016 108 N CA 1.605 54.647 53.050 -0.013 0.000 0.870 108 N CB -0.741 37.735 38.487 -0.019 0.000 0.979 108 N HN 0.355 nan 8.380 nan 0.000 0.431 109 A N 1.506 124.333 122.820 0.012 0.000 1.854 109 A HA 0.124 4.442 4.320 -0.003 0.000 0.214 109 A C 2.405 179.987 177.584 -0.003 0.000 1.192 109 A CA 0.764 52.803 52.037 0.003 0.000 0.611 109 A CB -0.692 18.338 19.000 0.050 0.000 0.832 109 A HN 0.215 nan 8.150 nan 0.000 0.442 110 I N -0.661 119.931 120.570 0.036 0.000 2.179 110 I HA -0.239 3.929 4.170 -0.003 0.000 0.242 110 I C 2.435 178.542 176.117 -0.017 0.000 1.088 110 I CA 1.302 62.621 61.300 0.031 0.000 1.357 110 I CB -0.278 37.757 38.000 0.058 0.000 1.051 110 I HN 0.377 nan 8.210 nan 0.000 0.409 111 L N 1.201 122.403 121.223 -0.034 0.000 2.083 111 L HA -0.077 4.261 4.340 -0.003 0.000 0.209 111 L C 2.330 179.138 176.870 -0.104 0.000 1.083 111 L CA 2.106 56.900 54.840 -0.076 0.000 0.752 111 L CB -1.201 40.813 42.059 -0.076 0.000 0.899 111 L HN 0.198 nan 8.230 nan 0.000 0.433 112 G N -1.082 107.669 108.800 -0.082 0.000 2.440 112 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.218 112 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.218 112 G C 1.490 176.340 174.900 -0.083 0.000 1.154 112 G CA 1.194 46.241 45.100 -0.088 0.000 0.767 112 G HN 0.345 nan 8.290 nan 0.000 0.552 113 V N 0.534 120.409 119.914 -0.065 0.000 2.323 113 V HA -0.139 3.980 4.120 -0.003 0.000 0.244 113 V C 2.970 179.031 176.094 -0.054 0.000 1.041 113 V CA 2.055 64.327 62.300 -0.047 0.000 1.025 113 V CB -0.401 31.401 31.823 -0.034 0.000 0.656 113 V HN 0.470 nan 8.190 nan 0.000 0.451 114 S N -0.175 115.484 115.700 -0.068 0.000 2.374 114 S HA -0.194 4.275 4.470 -0.003 0.000 0.227 114 S C 1.951 176.473 174.600 -0.130 0.000 1.037 114 S CA 1.871 60.024 58.200 -0.078 0.000 1.024 114 S CB -0.353 62.796 63.200 -0.084 0.000 0.861 114 S HN 0.496 nan 8.310 nan 0.000 0.456 115 L N 0.839 121.928 121.223 -0.224 0.000 2.017 115 L HA -0.064 4.274 4.340 -0.003 0.000 0.208 115 L C 2.961 179.753 176.870 -0.130 0.000 1.073 115 L CA 1.293 55.909 54.840 -0.372 0.000 0.745 115 L CB -0.733 41.045 42.059 -0.468 0.000 0.894 115 L HN 0.408 nan 8.230 nan 0.000 0.432 116 A N -0.416 122.366 122.820 -0.064 0.000 1.933 116 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 116 A C 2.351 179.939 177.584 0.006 0.000 1.175 116 A CA 1.598 53.644 52.037 0.015 0.000 0.628 116 A CB -0.785 18.227 19.000 0.020 0.000 0.814 116 A HN 0.190 nan 8.150 nan 0.000 0.444 117 V N -1.152 118.751 119.914 -0.017 0.000 2.295 117 V HA -0.317 3.802 4.120 -0.003 0.000 0.246 117 V C 2.667 178.750 176.094 -0.019 0.000 1.049 117 V CA 2.014 64.299 62.300 -0.025 0.000 1.024 117 V CB -0.994 30.823 31.823 -0.010 0.000 0.648 117 V HN 0.784 nan 8.190 nan 0.000 0.447 118 C N 0.176 119.506 119.300 0.050 0.000 2.429 118 C HA -0.163 4.295 4.460 -0.003 0.000 0.277 118 C C 2.837 177.903 174.990 0.127 0.000 1.262 118 C CA 1.377 60.502 59.018 0.178 0.000 1.733 118 C CB -1.013 26.915 27.740 0.313 0.000 2.010 118 C HN 0.567 nan 8.230 nan 0.000 0.483 119 K N 0.663 121.118 120.400 0.091 0.000 2.097 119 K HA -0.058 4.261 4.320 -0.003 0.000 0.205 119 K C 2.217 178.579 176.600 -0.398 0.000 1.050 119 K CA 1.497 57.790 56.287 0.010 0.000 0.938 119 K CB -0.313 32.287 32.500 0.166 0.000 0.718 119 K HN 0.544 nan 8.250 nan 0.000 0.442 120 A N 1.336 123.772 122.820 -0.641 0.000 1.930 120 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 120 A C 2.419 179.555 177.584 -0.747 0.000 1.175 120 A CA 1.686 52.940 52.037 -1.304 0.000 0.627 120 A CB -1.020 17.516 19.000 -0.773 0.000 0.815 120 A HN 0.406 nan 8.150 nan 0.000 0.443 121 G N -0.381 108.145 108.800 -0.456 0.000 2.418 121 G HA2 0.019 3.977 3.960 -0.003 0.000 0.217 121 G HA3 0.019 3.977 3.960 -0.003 0.000 0.217 121 G C 1.732 176.140 174.900 -0.821 0.000 1.158 121 G CA 1.347 46.168 45.100 -0.464 0.000 0.771 121 G HN 0.752 nan 8.290 nan 0.000 0.545 122 A N 1.211 123.495 122.820 -0.894 0.000 1.902 122 A HA 0.241 4.559 4.320 -0.003 0.000 0.217 122 A C 2.798 180.147 177.584 -0.392 0.000 1.181 122 A CA 2.293 53.903 52.037 -0.711 0.000 0.623 122 A CB -0.759 18.067 19.000 -0.290 0.000 0.818 122 A HN 0.785 nan 8.150 nan 0.000 0.443 123 A N -0.485 122.125 122.820 -0.350 0.000 1.969 123 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 123 A C 1.930 179.415 177.584 -0.166 0.000 1.169 123 A CA 2.009 53.936 52.037 -0.183 0.000 0.635 123 A CB -0.417 18.530 19.000 -0.087 0.000 0.810 123 A HN 0.542 nan 8.150 nan 0.000 0.445 124 E N 0.445 120.495 120.200 -0.251 0.000 2.110 124 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 124 E C 1.811 178.336 176.600 -0.126 0.000 0.988 124 E CA 1.252 57.555 56.400 -0.162 0.000 0.804 124 E CB -0.172 29.422 29.700 -0.178 0.000 0.745 124 E HN 0.570 nan 8.360 nan 0.000 0.458 125 R N 0.452 120.850 120.500 -0.171 0.000 2.356 125 R HA 0.126 4.464 4.340 -0.003 0.000 0.234 125 R C -0.452 175.796 176.300 -0.087 0.000 0.929 125 R CA 0.355 56.389 56.100 -0.110 0.000 1.084 125 R CB -0.008 30.232 30.300 -0.100 0.000 1.105 125 R HN 0.186 nan 8.270 nan 0.000 0.515 126 E N 1.045 121.191 120.200 -0.090 0.000 2.240 126 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 126 E C -1.067 175.488 176.600 -0.075 0.000 1.385 126 E CA 0.445 56.807 56.400 -0.063 0.000 0.686 126 E CB -1.085 28.593 29.700 -0.036 0.000 1.125 126 E HN 0.313 nan 8.360 nan 0.000 0.359 127 L N 0.015 121.173 121.223 -0.109 0.000 2.465 127 L HA 0.527 4.865 4.340 -0.003 0.000 0.257 127 L C -2.215 174.542 176.870 -0.189 0.000 0.988 127 L CA -2.319 52.441 54.840 -0.134 0.000 0.827 127 L CB 2.003 43.994 42.059 -0.114 0.000 1.397 127 L HN -0.084 nan 8.230 nan 0.000 0.410 128 P HA 0.028 nan 4.420 nan 0.000 0.272 128 P C 0.598 177.653 177.300 -0.408 0.000 1.223 128 P CA -0.428 62.432 63.100 -0.399 0.000 0.784 128 P CB 1.240 32.510 31.700 -0.716 0.000 0.923 129 L N 3.465 124.546 121.223 -0.236 0.000 2.043 129 L HA -0.247 4.091 4.340 -0.003 0.000 0.212 129 L C 2.571 179.359 176.870 -0.137 0.000 1.075 129 L CA 2.036 56.802 54.840 -0.123 0.000 0.752 129 L CB -1.786 40.228 42.059 -0.073 0.000 0.891 129 L HN 0.480 nan 8.230 nan 0.000 0.432 130 Y N -1.421 118.828 120.300 -0.085 0.000 2.274 130 Y HA -0.124 4.424 4.550 -0.003 0.000 0.290 130 Y C 2.566 178.431 175.900 -0.059 0.000 1.145 130 Y CA 1.306 59.342 58.100 -0.106 0.000 1.203 130 Y CB -1.020 37.375 38.460 -0.108 0.000 0.984 130 Y HN 0.129 nan 8.280 nan 0.000 0.533 131 R N 0.117 120.403 120.500 -0.356 0.000 2.090 131 R HA -0.123 4.215 4.340 -0.003 0.000 0.228 131 R C 2.174 178.449 176.300 -0.043 0.000 1.110 131 R CA 1.827 57.842 56.100 -0.142 0.000 0.973 131 R CB -1.193 28.942 30.300 -0.274 0.000 0.869 131 R HN 0.581 nan 8.270 nan 0.000 0.440 132 H N 0.131 119.106 119.070 -0.159 0.000 2.353 132 H HA -0.007 4.547 4.556 -0.003 0.000 0.300 132 H C 1.665 176.959 175.328 -0.057 0.000 1.090 132 H CA 2.125 58.113 56.048 -0.099 0.000 1.327 132 H CB -0.096 29.602 29.762 -0.108 0.000 1.383 132 H HN 0.141 nan 8.280 nan 0.000 0.508 133 I N 0.672 121.155 120.570 -0.145 0.000 2.226 133 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 133 I C 2.620 178.666 176.117 -0.119 0.000 1.100 133 I CA 1.272 62.470 61.300 -0.170 0.000 1.374 133 I CB -1.565 36.369 38.000 -0.111 0.000 1.057 133 I HN 0.443 nan 8.210 nan 0.000 0.413 134 A N 0.468 123.254 122.820 -0.056 0.000 1.908 134 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 134 A C 2.238 179.794 177.584 -0.047 0.000 1.181 134 A CA 1.504 53.526 52.037 -0.025 0.000 0.627 134 A CB -0.612 18.402 19.000 0.024 0.000 0.818 134 A HN 0.530 nan 8.150 nan 0.000 0.445 135 Q N -0.469 119.291 119.800 -0.065 0.000 2.079 135 Q HA -0.056 4.282 4.340 -0.003 0.000 0.200 135 Q C 2.081 178.026 176.000 -0.092 0.000 0.974 135 Q CA 1.271 57.038 55.803 -0.060 0.000 0.840 135 Q CB -0.344 28.373 28.738 -0.034 0.000 0.898 135 Q HN 0.671 nan 8.270 nan 0.000 0.430 136 L N 0.124 121.244 121.223 -0.171 0.000 2.131 136 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 136 L C 2.296 179.115 176.870 -0.087 0.000 1.092 136 L CA 0.953 55.699 54.840 -0.156 0.000 0.759 136 L CB -0.402 41.517 42.059 -0.233 0.000 0.903 136 L HN 0.204 nan 8.230 nan 0.000 0.435 137 A N -0.855 121.922 122.820 -0.072 0.000 2.081 137 A HA 0.304 4.622 4.320 -0.003 0.000 0.214 137 A C 1.625 179.189 177.584 -0.033 0.000 1.158 137 A CA 0.789 52.800 52.037 -0.043 0.000 0.724 137 A CB -0.053 18.927 19.000 -0.033 0.000 0.826 137 A HN 0.468 nan 8.150 nan 0.000 0.463 138 G N -0.371 108.409 108.800 -0.034 0.000 2.207 138 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.216 138 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.216 138 G C -0.371 174.520 174.900 -0.015 0.000 1.053 138 G CA 0.093 45.179 45.100 -0.023 0.000 0.764 138 G HN 0.631 nan 8.290 nan 0.000 0.495 139 N N -0.920 117.772 118.700 -0.013 0.000 2.404 139 N HA 0.733 5.471 4.740 -0.003 0.000 0.297 139 N C 0.753 176.266 175.510 0.005 0.000 1.163 139 N CA -0.417 52.630 53.050 -0.004 0.000 0.864 139 N CB 1.798 40.284 38.487 -0.002 0.000 1.247 139 N HN 0.058 nan 8.380 nan 0.000 0.510 140 S N -0.482 115.224 115.700 0.009 0.000 3.334 140 S HA 0.094 4.563 4.470 -0.003 0.000 0.224 140 S C -0.689 173.925 174.600 0.024 0.000 0.959 140 S CA -0.053 58.157 58.200 0.017 0.000 0.815 140 S CB 0.292 63.500 63.200 0.012 0.000 0.861 140 S HN 0.536 nan 8.310 nan 0.000 0.596 141 D N 3.240 123.650 120.400 0.018 0.000 2.383 141 D HA 0.240 4.878 4.640 -0.003 0.000 0.245 141 D C -0.293 176.015 176.300 0.014 0.000 1.263 141 D CA 0.240 54.251 54.000 0.018 0.000 0.936 141 D CB 0.065 40.874 40.800 0.014 0.000 1.053 141 D HN 0.279 nan 8.370 nan 0.000 0.507 142 L N 2.063 123.296 121.223 0.017 0.000 2.466 142 L HA 0.416 4.754 4.340 -0.003 0.000 0.257 142 L C 0.495 177.355 176.870 -0.017 0.000 1.189 142 L CA -0.735 54.105 54.840 -0.001 0.000 0.813 142 L CB 0.202 42.262 42.059 0.002 0.000 1.118 142 L HN 0.265 nan 8.230 nan 0.000 0.471 143 I N -0.997 119.553 120.570 -0.033 0.000 2.827 143 I HA 0.398 4.566 4.170 -0.003 0.000 0.298 143 I C -1.077 175.022 176.117 -0.030 0.000 1.235 143 I CA -0.754 60.535 61.300 -0.019 0.000 1.021 143 I CB 1.458 39.453 38.000 -0.009 0.000 1.259 143 I HN 0.183 nan 8.210 nan 0.000 0.427 144 L N 5.560 126.803 121.223 0.032 0.000 2.331 144 L HA 0.494 4.832 4.340 -0.003 0.000 0.278 144 L C -2.060 174.888 176.870 0.129 0.000 1.106 144 L CA -1.152 53.737 54.840 0.081 0.000 0.824 144 L CB 0.543 42.753 42.059 0.252 0.000 1.142 144 L HN 0.575 nan 8.230 nan 0.000 0.443 145 P HA 0.120 nan 4.420 nan 0.000 0.276 145 P C -0.498 176.928 177.300 0.210 0.000 1.244 145 P CA -0.433 62.712 63.100 0.076 0.000 0.801 145 P CB 1.389 33.118 31.700 0.049 0.000 1.006 146 V N 4.094 123.992 119.914 -0.027 0.000 2.530 146 V HA 0.214 4.332 4.120 -0.003 0.000 0.282 146 V C -1.644 174.441 176.094 -0.014 0.000 1.048 146 V CA -1.498 60.775 62.300 -0.046 0.000 0.997 146 V CB 0.730 32.391 31.823 -0.269 0.000 0.987 146 V HN 0.614 nan 8.190 nan 0.000 0.477 147 P HA 0.417 nan 4.420 nan 0.000 0.288 147 P C -1.127 175.829 177.300 -0.572 0.000 1.267 147 P CA -0.585 62.321 63.100 -0.324 0.000 0.815 147 P CB 1.693 33.016 31.700 -0.628 0.000 0.989 148 A N 3.927 126.455 122.820 -0.488 0.000 2.328 148 A HA 0.571 4.889 4.320 -0.003 0.000 0.318 148 A C -0.757 176.640 177.584 -0.311 0.000 1.347 148 A CA -0.600 51.232 52.037 -0.343 0.000 0.842 148 A CB -0.392 18.498 19.000 -0.184 0.000 1.148 148 A HN 0.336 nan 8.150 nan 0.000 0.499 149 F N 1.691 121.609 119.950 -0.052 0.000 2.424 149 F HA 0.231 4.756 4.527 -0.003 0.000 0.356 149 F C 1.101 176.907 175.800 0.009 0.000 1.110 149 F CA -0.303 57.668 58.000 -0.049 0.000 1.161 149 F CB 0.970 39.871 39.000 -0.165 0.000 1.115 149 F HN 0.689 nan 8.300 nan 0.000 0.507 150 N N 3.439 122.267 118.700 0.212 0.000 2.605 150 N HA 0.157 4.895 4.740 -0.003 0.000 0.258 150 N C 0.890 176.516 175.510 0.193 0.000 1.156 150 N CA -0.311 52.855 53.050 0.193 0.000 1.008 150 N CB 0.629 39.240 38.487 0.207 0.000 1.354 150 N HN 0.626 nan 8.380 nan 0.000 0.509 151 V N 1.331 121.373 119.914 0.212 0.000 3.406 151 V HA 0.261 4.380 4.120 -0.003 0.000 0.263 151 V C 0.372 176.588 176.094 0.203 0.000 1.172 151 V CA 0.523 62.961 62.300 0.229 0.000 1.140 151 V CB -0.254 31.739 31.823 0.285 0.000 0.784 151 V HN 0.451 nan 8.190 nan 0.000 0.467 152 I N 2.130 122.831 120.570 0.218 0.000 2.500 152 I HA 0.447 4.615 4.170 -0.003 0.000 0.286 152 I C -0.873 175.402 176.117 0.264 0.000 1.063 152 I CA -0.612 60.800 61.300 0.186 0.000 1.062 152 I CB 1.374 39.392 38.000 0.031 0.000 1.223 152 I HN 0.338 nan 8.210 nan 0.000 0.435 153 N N 3.699 122.520 118.700 0.201 0.000 2.456 153 N HA 0.720 5.458 4.740 -0.003 0.000 0.288 153 N C 0.222 175.850 175.510 0.196 0.000 1.059 153 N CA -0.393 52.789 53.050 0.221 0.000 0.946 153 N CB 2.635 41.238 38.487 0.194 0.000 1.150 153 N HN 0.781 nan 8.380 nan 0.000 0.479 154 G N -0.074 108.852 108.800 0.210 0.000 3.085 154 G HA2 0.681 4.639 3.960 -0.003 0.000 0.264 154 G HA3 0.681 4.639 3.960 -0.003 0.000 0.264 154 G C 0.177 175.158 174.900 0.135 0.000 1.206 154 G CA -0.108 45.096 45.100 0.173 0.000 0.809 154 G HN 0.775 nan 8.290 nan 0.000 0.592 155 G N -0.290 108.616 108.800 0.176 0.000 2.614 155 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.303 155 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.303 155 G C 1.199 176.250 174.900 0.251 0.000 1.270 155 G CA 0.907 46.185 45.100 0.297 0.000 0.988 155 G HN 1.558 nan 8.290 nan 0.000 0.551 156 S N 0.442 116.279 115.700 0.229 0.000 2.701 156 S HA 0.191 4.660 4.470 -0.003 0.000 0.220 156 S C 1.139 175.925 174.600 0.310 0.000 0.954 156 S CA 0.954 59.302 58.200 0.246 0.000 0.936 156 S CB -0.240 63.108 63.200 0.247 0.000 0.777 156 S HN 0.588 nan 8.310 nan 0.000 0.518 157 H N 0.130 119.266 119.070 0.111 0.000 2.705 157 H HA 0.530 5.084 4.556 -0.003 0.000 0.269 157 H C 0.618 175.986 175.328 0.066 0.000 0.998 157 H CA -0.133 55.961 56.048 0.076 0.000 1.193 157 H CB 0.625 30.431 29.762 0.073 0.000 1.485 157 H HN 0.370 nan 8.280 nan 0.000 0.521 158 A N 0.339 123.266 122.820 0.178 0.000 2.594 158 A HA 0.569 4.888 4.320 -0.003 0.000 0.291 158 A C -0.151 177.466 177.584 0.055 0.000 1.105 158 A CA -0.357 51.744 52.037 0.108 0.000 0.694 158 A CB 1.038 20.102 19.000 0.106 0.000 1.291 158 A HN 0.203 nan 8.150 nan 0.000 0.410 159 G N 1.395 110.216 108.800 0.035 0.000 3.058 159 G HA2 0.483 4.441 3.960 -0.003 0.000 0.316 159 G HA3 0.483 4.441 3.960 -0.003 0.000 0.316 159 G C -0.497 174.394 174.900 -0.015 0.000 0.951 159 G CA -0.001 45.103 45.100 0.006 0.000 1.535 159 G HN 1.126 nan 8.290 nan 0.000 0.500 160 N N -0.738 117.938 118.700 -0.039 0.000 3.116 160 N HA 0.202 4.941 4.740 -0.003 0.000 0.244 160 N C 0.426 175.879 175.510 -0.095 0.000 1.485 160 N CA -1.054 51.959 53.050 -0.061 0.000 0.884 160 N CB 1.055 39.507 38.487 -0.058 0.000 1.415 160 N HN 0.000 nan 8.380 nan 0.000 0.524 161 K N -0.740 119.600 120.400 -0.099 0.000 2.167 161 K HA 0.128 4.446 4.320 -0.003 0.000 0.203 161 K C 0.224 176.760 176.600 -0.107 0.000 1.052 161 K CA 0.010 56.225 56.287 -0.120 0.000 0.956 161 K CB -0.237 32.211 32.500 -0.087 0.000 0.735 161 K HN 0.372 nan 8.250 nan 0.000 0.451 162 L N 1.753 122.937 121.223 -0.066 0.000 2.841 162 L HA -0.210 4.128 4.340 -0.003 0.000 0.282 162 L C 1.015 177.914 176.870 0.048 0.000 1.130 162 L CA 0.201 55.036 54.840 -0.007 0.000 0.996 162 L CB 0.195 42.255 42.059 0.001 0.000 1.364 162 L HN 0.145 nan 8.230 nan 0.000 0.466 163 A N 5.985 128.843 122.820 0.063 0.000 1.872 163 A HA 0.005 4.323 4.320 -0.003 0.000 0.214 163 A C 1.265 178.975 177.584 0.210 0.000 1.187 163 A CA 0.794 52.936 52.037 0.176 0.000 0.614 163 A CB -0.246 18.725 19.000 -0.048 0.000 0.826 163 A HN 0.722 nan 8.150 nan 0.000 0.442 164 M N 0.184 119.865 119.600 0.134 0.000 2.245 164 M HA 0.030 4.508 4.480 -0.003 0.000 0.344 164 M C 1.250 177.618 176.300 0.112 0.000 1.170 164 M CA 0.042 55.413 55.300 0.117 0.000 1.135 164 M CB 0.838 33.453 32.600 0.024 0.000 1.574 164 M HN 0.534 nan 8.290 nan 0.000 0.452 165 Q N 2.059 121.861 119.800 0.003 0.000 2.046 165 Q HA -0.071 4.267 4.340 -0.003 0.000 0.200 165 Q C -0.501 175.477 176.000 -0.037 0.000 0.975 165 Q CA 1.302 57.069 55.803 -0.061 0.000 0.836 165 Q CB 0.524 29.146 28.738 -0.193 0.000 0.896 165 Q HN 0.690 nan 8.270 nan 0.000 0.428 166 E N -0.963 119.127 120.200 -0.182 0.000 2.331 166 E HA 0.357 4.706 4.350 -0.003 0.000 0.275 166 E C -1.605 174.766 176.600 -0.383 0.000 0.895 166 E CA -0.519 55.830 56.400 -0.086 0.000 0.753 166 E CB 1.606 31.311 29.700 0.008 0.000 1.216 166 E HN -0.010 nan 8.360 nan 0.000 0.434 167 F N 1.972 121.930 119.950 0.014 0.000 2.434 167 F HA 0.438 4.963 4.527 -0.003 0.000 0.355 167 F C -0.137 175.674 175.800 0.018 0.000 1.115 167 F CA -0.565 57.424 58.000 -0.019 0.000 1.010 167 F CB 1.054 40.020 39.000 -0.056 0.000 1.234 167 F HN 0.197 nan 8.300 nan 0.000 0.439 168 M N 4.583 124.243 119.600 0.100 0.000 2.537 168 M HA 0.665 5.144 4.480 -0.003 0.000 0.324 168 M C -0.733 175.610 176.300 0.072 0.000 1.187 168 M CA -1.066 54.287 55.300 0.089 0.000 0.993 168 M CB 2.395 35.010 32.600 0.025 0.000 1.666 168 M HN 0.489 nan 8.290 nan 0.000 0.461 169 I N 0.319 120.950 120.570 0.101 0.000 2.474 169 I HA 0.682 4.850 4.170 -0.003 0.000 0.294 169 I C -1.511 174.628 176.117 0.038 0.000 1.005 169 I CA -0.722 60.626 61.300 0.080 0.000 1.113 169 I CB 1.291 39.362 38.000 0.119 0.000 1.289 169 I HN 0.412 nan 8.210 nan 0.000 0.436 170 L N 6.954 128.141 121.223 -0.060 0.000 2.342 170 L HA 0.548 4.886 4.340 -0.003 0.000 0.276 170 L C -2.320 174.466 176.870 -0.141 0.000 0.997 170 L CA -1.223 53.513 54.840 -0.173 0.000 0.838 170 L CB 1.715 43.552 42.059 -0.371 0.000 1.224 170 L HN 0.437 nan 8.230 nan 0.000 0.416 171 P HA 0.037 nan 4.420 nan 0.000 0.226 171 P C 1.301 178.578 177.300 -0.038 0.000 1.783 171 P CA -0.054 63.006 63.100 -0.066 0.000 0.980 171 P CB 0.127 31.785 31.700 -0.070 0.000 1.967 172 V N -1.093 118.713 119.914 -0.179 0.000 2.469 172 V HA -0.107 4.012 4.120 -0.003 0.000 0.251 172 V C 1.860 177.788 176.094 -0.276 0.000 1.064 172 V CA 2.223 64.324 62.300 -0.332 0.000 1.066 172 V CB -1.631 29.841 31.823 -0.585 0.000 0.667 172 V HN 0.329 nan 8.190 nan 0.000 0.461 173 G N -0.269 108.468 108.800 -0.106 0.000 3.181 173 G HA2 0.494 4.453 3.960 -0.003 0.000 0.219 173 G HA3 0.494 4.453 3.960 -0.003 0.000 0.219 173 G C 0.579 175.530 174.900 0.086 0.000 1.182 173 G CA 0.368 45.522 45.100 0.090 0.000 0.791 173 G HN 0.927 nan 8.290 nan 0.000 0.537 174 A N 0.126 122.988 122.820 0.071 0.000 2.366 174 A HA 0.448 4.766 4.320 -0.003 0.000 0.249 174 A C 1.226 178.756 177.584 -0.092 0.000 1.084 174 A CA -0.245 51.731 52.037 -0.102 0.000 0.794 174 A CB 0.556 19.369 19.000 -0.313 0.000 1.034 174 A HN 0.338 nan 8.150 nan 0.000 0.491 175 E N 0.136 120.231 120.200 -0.175 0.000 2.216 175 E HA 0.015 4.363 4.350 -0.003 0.000 0.192 175 E C 0.505 176.970 176.600 -0.224 0.000 0.988 175 E CA 1.187 57.523 56.400 -0.105 0.000 0.834 175 E CB -0.050 29.607 29.700 -0.072 0.000 0.772 175 E HN 0.749 nan 8.360 nan 0.000 0.479 176 S N -1.465 113.891 115.700 -0.573 0.000 2.703 176 S HA 0.189 4.658 4.470 -0.003 0.000 0.273 176 S C 0.129 174.109 174.600 -1.032 0.000 1.178 176 S CA -0.837 56.968 58.200 -0.659 0.000 0.838 176 S CB 0.272 63.332 63.200 -0.233 0.000 1.178 176 S HN 0.014 nan 8.310 nan 0.000 0.494 177 F N 1.614 121.188 119.950 -0.626 0.000 2.146 177 F HA 0.157 4.682 4.527 -0.003 0.000 0.298 177 F C 2.469 178.130 175.800 -0.231 0.000 1.096 177 F CA 1.546 59.339 58.000 -0.345 0.000 1.275 177 F CB -0.268 38.714 39.000 -0.030 0.000 1.008 177 F HN 0.574 nan 8.300 nan 0.000 0.480 178 R N 0.663 121.129 120.500 -0.056 0.000 2.103 178 R HA -0.206 4.132 4.340 -0.003 0.000 0.242 178 R C 1.966 178.140 176.300 -0.211 0.000 1.142 178 R CA 1.847 57.905 56.100 -0.069 0.000 0.960 178 R CB -1.068 29.219 30.300 -0.022 0.000 0.858 178 R HN 0.333 nan 8.270 nan 0.000 0.439 179 D N -0.584 119.648 120.400 -0.280 0.000 2.144 179 D HA -0.038 4.600 4.640 -0.003 0.000 0.200 179 D C 1.622 177.700 176.300 -0.370 0.000 0.978 179 D CA 1.361 55.188 54.000 -0.289 0.000 0.833 179 D CB -0.103 40.527 40.800 -0.283 0.000 0.961 179 D HN 0.244 nan 8.370 nan 0.000 0.470 180 A N 0.195 122.708 122.820 -0.511 0.000 1.933 180 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 180 A C 2.139 179.502 177.584 -0.369 0.000 1.175 180 A CA 1.356 53.121 52.037 -0.454 0.000 0.628 180 A CB -0.485 18.188 19.000 -0.546 0.000 0.814 180 A HN 0.214 nan 8.150 nan 0.000 0.444 181 M N -0.795 118.542 119.600 -0.438 0.000 2.175 181 M HA -0.089 4.389 4.480 -0.003 0.000 0.264 181 M C 2.189 178.291 176.300 -0.329 0.000 1.063 181 M CA 1.688 56.784 55.300 -0.340 0.000 1.119 181 M CB -1.199 31.261 32.600 -0.233 0.000 1.377 181 M HN 0.621 nan 8.290 nan 0.000 0.415 182 R N 0.696 121.040 120.500 -0.261 0.000 2.073 182 R HA -0.108 4.230 4.340 -0.003 0.000 0.234 182 R C 2.149 178.308 176.300 -0.234 0.000 1.134 182 R CA 1.239 57.222 56.100 -0.194 0.000 0.952 182 R CB -0.212 30.006 30.300 -0.138 0.000 0.850 182 R HN 0.333 nan 8.270 nan 0.000 0.433 183 L N -0.179 120.830 121.223 -0.357 0.000 2.046 183 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 183 L C 2.651 179.322 176.870 -0.331 0.000 1.077 183 L CA 1.473 56.017 54.840 -0.494 0.000 0.747 183 L CB -1.083 40.547 42.059 -0.715 0.000 0.896 183 L HN 0.459 nan 8.230 nan 0.000 0.432 184 G N 0.087 108.635 108.800 -0.421 0.000 2.459 184 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.217 184 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.217 184 G C 1.803 176.300 174.900 -0.671 0.000 1.183 184 G CA 0.996 45.667 45.100 -0.714 0.000 0.776 184 G HN 0.463 nan 8.290 nan 0.000 0.552 185 A N 0.658 123.112 122.820 -0.611 0.000 1.902 185 A HA -0.020 4.298 4.320 -0.003 0.000 0.217 185 A C 2.172 179.583 177.584 -0.288 0.000 1.181 185 A CA 1.981 53.729 52.037 -0.481 0.000 0.623 185 A CB -0.443 18.380 19.000 -0.295 0.000 0.818 185 A HN 0.462 nan 8.150 nan 0.000 0.443 186 E N -0.474 119.684 120.200 -0.070 0.000 2.077 186 E HA -0.132 4.217 4.350 -0.003 0.000 0.193 186 E C 1.985 178.641 176.600 0.094 0.000 0.989 186 E CA 1.349 57.816 56.400 0.112 0.000 0.800 186 E CB -0.226 29.600 29.700 0.211 0.000 0.746 186 E HN 0.405 nan 8.360 nan 0.000 0.452 187 V N 0.566 120.512 119.914 0.053 0.000 2.358 187 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 187 V C 1.994 178.125 176.094 0.061 0.000 1.047 187 V CA 1.762 64.105 62.300 0.073 0.000 1.035 187 V CB -0.554 31.309 31.823 0.066 0.000 0.658 187 V HN 0.326 nan 8.190 nan 0.000 0.452 188 Y N 0.789 120.997 120.300 -0.153 0.000 2.128 188 Y HA -0.271 4.277 4.550 -0.003 0.000 0.284 188 Y C 2.761 178.689 175.900 0.047 0.000 1.154 188 Y CA 2.115 60.153 58.100 -0.103 0.000 1.149 188 Y CB -0.350 37.890 38.460 -0.367 0.000 0.976 188 Y HN 0.369 nan 8.280 nan 0.000 0.505 189 H N -1.355 117.805 119.070 0.150 0.000 2.389 189 H HA -0.085 4.469 4.556 -0.003 0.000 0.299 189 H C 2.188 177.497 175.328 -0.031 0.000 1.081 189 H CA 1.750 57.833 56.048 0.057 0.000 1.345 189 H CB -0.833 28.978 29.762 0.081 0.000 1.393 189 H HN 0.344 nan 8.280 nan 0.000 0.520 190 T N 1.810 116.418 114.554 0.090 0.000 2.777 190 T HA -0.102 4.246 4.350 -0.003 0.000 0.266 190 T C 2.209 176.874 174.700 -0.059 0.000 1.040 190 T CA 0.801 62.911 62.100 0.016 0.000 1.141 190 T CB -0.414 68.469 68.868 0.025 0.000 0.868 190 T HN 0.085 nan 8.240 nan 0.000 0.444 191 L N 1.512 122.696 121.223 -0.064 0.000 2.127 191 L HA 0.000 4.338 4.340 -0.003 0.000 0.211 191 L C 2.284 178.906 176.870 -0.414 0.000 1.089 191 L CA 1.783 56.540 54.840 -0.137 0.000 0.757 191 L CB -0.513 41.544 42.059 -0.003 0.000 0.899 191 L HN 0.103 nan 8.230 nan 0.000 0.434 192 K N -1.002 119.060 120.400 -0.564 0.000 2.057 192 K HA -0.124 4.194 4.320 -0.003 0.000 0.207 192 K C 1.960 178.289 176.600 -0.451 0.000 1.049 192 K CA 1.359 57.109 56.287 -0.895 0.000 0.931 192 K CB -0.528 31.658 32.500 -0.524 0.000 0.714 192 K HN 0.486 nan 8.250 nan 0.000 0.440 193 G N 0.204 108.857 108.800 -0.245 0.000 2.403 193 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.216 193 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.216 193 G C 1.458 176.270 174.900 -0.146 0.000 1.154 193 G CA 0.621 45.627 45.100 -0.157 0.000 0.784 193 G HN 0.180 nan 8.290 nan 0.000 0.538 194 V N 1.230 121.055 119.914 -0.149 0.000 2.295 194 V HA -0.166 3.953 4.120 -0.003 0.000 0.246 194 V C 2.765 178.795 176.094 -0.106 0.000 1.049 194 V CA 1.400 63.634 62.300 -0.111 0.000 1.024 194 V CB -0.360 31.410 31.823 -0.089 0.000 0.648 194 V HN 0.252 nan 8.190 nan 0.000 0.447 195 I N 0.056 120.532 120.570 -0.157 0.000 2.252 195 I HA -0.192 3.977 4.170 -0.003 0.000 0.245 195 I C 2.358 178.449 176.117 -0.043 0.000 1.102 195 I CA 1.396 62.652 61.300 -0.073 0.000 1.385 195 I CB -1.017 36.843 38.000 -0.233 0.000 1.064 195 I HN 0.304 nan 8.210 nan 0.000 0.414 196 K N 0.665 120.983 120.400 -0.136 0.000 2.032 196 K HA -0.226 4.092 4.320 -0.003 0.000 0.209 196 K C 1.660 178.217 176.600 -0.073 0.000 1.048 196 K CA 1.885 58.116 56.287 -0.094 0.000 0.927 196 K CB -0.097 32.333 32.500 -0.117 0.000 0.712 196 K HN 0.215 nan 8.250 nan 0.000 0.441 197 D N 0.300 120.645 120.400 -0.090 0.000 2.178 197 D HA -0.145 4.493 4.640 -0.003 0.000 0.201 197 D C 1.726 177.948 176.300 -0.130 0.000 0.980 197 D CA 1.138 55.081 54.000 -0.094 0.000 0.842 197 D CB 0.106 40.852 40.800 -0.091 0.000 0.948 197 D HN 0.317 nan 8.370 nan 0.000 0.472 198 K N -1.000 119.296 120.400 -0.174 0.000 2.244 198 K HA -0.005 4.314 4.320 -0.003 0.000 0.200 198 K C 1.017 177.315 176.600 -0.502 0.000 1.052 198 K CA 0.376 56.442 56.287 -0.367 0.000 0.980 198 K CB 0.283 32.488 32.500 -0.491 0.000 0.838 198 K HN 0.111 nan 8.250 nan 0.000 0.481 199 Y N -0.178 120.076 120.300 -0.077 0.000 2.481 199 Y HA 0.302 4.850 4.550 -0.003 0.000 0.247 199 Y C 0.592 176.456 175.900 -0.060 0.000 1.151 199 Y CA 0.065 58.126 58.100 -0.066 0.000 1.238 199 Y CB 1.604 40.022 38.460 -0.071 0.000 1.179 199 Y HN 0.243 nan 8.280 nan 0.000 0.524 200 G N 0.782 109.606 108.800 0.039 0.000 2.661 200 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.685 200 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.685 200 G C 0.286 175.188 174.900 0.003 0.000 1.298 200 G CA -0.151 44.956 45.100 0.011 0.000 0.855 200 G HN 0.181 nan 8.290 nan 0.000 0.560 201 K N -0.179 120.216 120.400 -0.008 0.000 2.155 201 K HA -0.072 4.246 4.320 -0.003 0.000 0.203 201 K C 2.175 178.777 176.600 0.003 0.000 1.052 201 K CA 1.926 58.206 56.287 -0.013 0.000 0.948 201 K CB -0.174 32.321 32.500 -0.009 0.000 0.728 201 K HN 0.597 nan 8.250 nan 0.000 0.448 202 D N -0.089 120.319 120.400 0.012 0.000 2.403 202 D HA -0.131 4.507 4.640 -0.003 0.000 0.227 202 D C 0.912 177.223 176.300 0.018 0.000 0.995 202 D CA 0.798 54.809 54.000 0.018 0.000 0.928 202 D CB 0.045 40.856 40.800 0.017 0.000 0.887 202 D HN 0.210 nan 8.370 nan 0.000 0.529 203 A N -0.093 122.734 122.820 0.012 0.000 2.390 203 A HA 0.204 4.523 4.320 -0.003 0.000 0.232 203 A C 1.660 179.240 177.584 -0.007 0.000 1.233 203 A CA 0.408 52.441 52.037 -0.007 0.000 0.907 203 A CB -0.227 18.767 19.000 -0.009 0.000 0.967 203 A HN 0.286 nan 8.150 nan 0.000 0.512 204 T N -2.250 112.309 114.554 0.008 0.000 3.105 204 T HA 0.142 4.490 4.350 -0.003 0.000 0.253 204 T C 0.391 175.237 174.700 0.244 0.000 1.047 204 T CA -0.520 61.605 62.100 0.042 0.000 0.944 204 T CB -0.306 68.522 68.868 -0.067 0.000 1.016 204 T HN 0.202 nan 8.240 nan 0.000 0.544 205 N N 2.202 120.999 118.700 0.162 0.000 2.399 205 N HA 0.387 5.126 4.740 -0.003 0.000 0.250 205 N C 0.094 175.713 175.510 0.181 0.000 1.272 205 N CA -0.181 52.959 53.050 0.151 0.000 0.928 205 N CB 1.530 40.071 38.487 0.090 0.000 1.158 205 N HN 0.366 nan 8.380 nan 0.000 0.463 206 V N -2.665 117.325 119.914 0.126 0.000 2.881 206 V HA 0.870 4.988 4.120 -0.003 0.000 0.316 206 V C 0.766 176.903 176.094 0.071 0.000 1.070 206 V CA -0.852 61.500 62.300 0.087 0.000 0.976 206 V CB 1.131 32.979 31.823 0.041 0.000 1.038 206 V HN 0.617 nan 8.190 nan 0.000 0.446 207 G N 0.399 109.242 108.800 0.071 0.000 2.525 207 G HA2 0.328 4.286 3.960 -0.003 0.000 0.287 207 G HA3 0.328 4.286 3.960 -0.003 0.000 0.287 207 G C 0.154 175.086 174.900 0.054 0.000 1.350 207 G CA -0.006 45.142 45.100 0.081 0.000 1.039 207 G HN 0.776 nan 8.290 nan 0.000 0.513 208 D N -0.297 120.126 120.400 0.037 0.000 2.265 208 D HA -0.078 4.560 4.640 -0.003 0.000 0.208 208 D C 1.611 177.885 176.300 -0.044 0.000 0.977 208 D CA 1.091 55.070 54.000 -0.034 0.000 0.871 208 D CB 0.258 40.977 40.800 -0.136 0.000 0.925 208 D HN 0.613 nan 8.370 nan 0.000 0.485 209 E N -0.841 119.360 120.200 0.002 0.000 2.499 209 E HA 0.313 4.662 4.350 -0.003 0.000 0.199 209 E C 0.996 177.636 176.600 0.066 0.000 1.016 209 E CA 0.091 56.523 56.400 0.054 0.000 0.933 209 E CB 0.853 30.628 29.700 0.127 0.000 1.050 209 E HN 0.199 nan 8.360 nan 0.000 0.462 210 G N 1.341 110.158 108.800 0.028 0.000 2.179 210 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.260 210 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.260 210 G C 0.546 175.414 174.900 -0.053 0.000 0.977 210 G CA -0.132 44.957 45.100 -0.019 0.000 0.641 210 G HN 0.467 nan 8.290 nan 0.000 0.533 211 G N -0.484 108.318 108.800 0.002 0.000 2.448 211 G HA2 0.593 4.552 3.960 -0.003 0.000 0.285 211 G HA3 0.593 4.552 3.960 -0.003 0.000 0.285 211 G C 0.066 174.916 174.900 -0.084 0.000 1.176 211 G CA -0.808 44.283 45.100 -0.016 0.000 0.852 211 G HN 0.303 nan 8.290 nan 0.000 0.530 212 F N 0.249 120.276 119.950 0.129 0.000 2.506 212 F HA 0.342 4.867 4.527 -0.003 0.000 0.351 212 F C 1.091 176.899 175.800 0.012 0.000 1.136 212 F CA 0.253 58.269 58.000 0.026 0.000 1.298 212 F CB 1.140 40.099 39.000 -0.068 0.000 1.145 212 F HN 0.455 nan 8.300 nan 0.000 0.593 213 A N 4.476 127.406 122.820 0.182 0.000 3.150 213 A HA 0.385 4.703 4.320 -0.003 0.000 0.328 213 A C -2.470 175.118 177.584 0.006 0.000 1.104 213 A CA -1.499 50.584 52.037 0.077 0.000 0.937 213 A CB -0.782 18.260 19.000 0.070 0.000 1.073 213 A HN 0.388 nan 8.150 nan 0.000 0.497 214 P HA 0.064 nan 4.420 nan 0.000 0.272 214 P C -0.502 176.654 177.300 -0.240 0.000 1.223 214 P CA -0.272 62.706 63.100 -0.204 0.000 0.784 214 P CB 0.715 32.201 31.700 -0.357 0.000 0.923 215 N N 3.076 121.619 118.700 -0.263 0.000 3.103 215 N HA 0.102 4.840 4.740 -0.003 0.000 0.305 215 N C 0.195 175.552 175.510 -0.255 0.000 1.232 215 N CA -0.173 52.761 53.050 -0.193 0.000 1.190 215 N CB -0.842 37.583 38.487 -0.103 0.000 1.461 215 N HN 0.439 nan 8.380 nan 0.000 0.538 216 I N -3.618 116.790 120.570 -0.270 0.000 2.957 216 I HA 0.465 4.633 4.170 -0.003 0.000 0.310 216 I C 0.236 176.272 176.117 -0.134 0.000 1.063 216 I CA -1.167 59.993 61.300 -0.233 0.000 1.033 216 I CB 1.762 39.566 38.000 -0.326 0.000 1.230 216 I HN -0.014 nan 8.210 nan 0.000 0.447 217 L N 1.554 122.725 121.223 -0.085 0.000 2.515 217 L HA 0.434 4.772 4.340 -0.003 0.000 0.202 217 L C 0.708 177.560 176.870 -0.030 0.000 1.056 217 L CA 0.825 55.634 54.840 -0.051 0.000 0.847 217 L CB 0.038 42.080 42.059 -0.028 0.000 1.131 217 L HN 0.646 nan 8.230 nan 0.000 0.484 218 E N 1.003 121.190 120.200 -0.021 0.000 2.351 218 E HA -0.023 4.325 4.350 -0.003 0.000 0.266 218 E C 0.184 176.770 176.600 -0.024 0.000 1.031 218 E CA 0.205 56.611 56.400 0.011 0.000 0.911 218 E CB 0.475 30.193 29.700 0.030 0.000 0.986 218 E HN 0.388 nan 8.360 nan 0.000 0.446 219 N N 1.226 119.961 118.700 0.059 0.000 2.309 219 N HA -0.168 4.570 4.740 -0.003 0.000 0.182 219 N C 1.656 177.057 175.510 -0.182 0.000 1.018 219 N CA 1.121 54.204 53.050 0.054 0.000 0.876 219 N CB 0.119 38.791 38.487 0.309 0.000 0.972 219 N HN 0.387 nan 8.380 nan 0.000 0.434 220 S N 0.514 116.172 115.700 -0.070 0.000 2.402 220 S HA -0.151 4.317 4.470 -0.003 0.000 0.229 220 S C 1.898 176.382 174.600 -0.194 0.000 1.021 220 S CA 0.992 59.112 58.200 -0.133 0.000 0.974 220 S CB -0.242 63.099 63.200 0.234 0.000 0.800 220 S HN 0.269 nan 8.310 nan 0.000 0.484 221 E N 2.513 122.634 120.200 -0.132 0.000 2.106 221 E HA 0.051 4.399 4.350 -0.003 0.000 0.192 221 E C 1.990 178.430 176.600 -0.267 0.000 0.984 221 E CA 1.266 57.594 56.400 -0.121 0.000 0.806 221 E CB -0.829 28.838 29.700 -0.055 0.000 0.750 221 E HN 0.558 nan 8.360 nan 0.000 0.458 222 A N 0.629 123.165 122.820 -0.474 0.000 1.877 222 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 222 A C 2.316 179.528 177.584 -0.619 0.000 1.186 222 A CA 1.503 53.092 52.037 -0.747 0.000 0.620 222 A CB -0.804 17.192 19.000 -1.674 0.000 0.822 222 A HN 0.354 nan 8.150 nan 0.000 0.443 223 L N -1.018 119.822 121.223 -0.638 0.000 2.083 223 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 223 L C 2.656 179.195 176.870 -0.553 0.000 1.083 223 L CA 1.723 56.161 54.840 -0.671 0.000 0.752 223 L CB -0.431 40.865 42.059 -1.271 0.000 0.899 223 L HN 0.475 nan 8.230 nan 0.000 0.433 224 E N 0.666 120.628 120.200 -0.395 0.000 2.051 224 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 224 E C 2.189 178.770 176.600 -0.032 0.000 0.991 224 E CA 1.316 57.698 56.400 -0.029 0.000 0.799 224 E CB -0.215 29.521 29.700 0.059 0.000 0.748 224 E HN 0.347 nan 8.360 nan 0.000 0.449 225 L N -0.577 120.591 121.223 -0.092 0.000 2.046 225 L HA -0.173 4.166 4.340 -0.003 0.000 0.208 225 L C 2.421 179.263 176.870 -0.046 0.000 1.077 225 L CA 0.901 55.706 54.840 -0.059 0.000 0.747 225 L CB -0.415 41.594 42.059 -0.082 0.000 0.896 225 L HN 0.102 nan 8.230 nan 0.000 0.432 226 V N -0.412 119.459 119.914 -0.072 0.000 2.307 226 V HA -0.255 3.863 4.120 -0.003 0.000 0.245 226 V C 2.631 178.738 176.094 0.021 0.000 1.045 226 V CA 1.507 63.799 62.300 -0.014 0.000 1.024 226 V CB -0.531 31.286 31.823 -0.010 0.000 0.651 226 V HN 0.369 nan 8.190 nan 0.000 0.449 227 K N 0.220 120.636 120.400 0.027 0.000 2.057 227 K HA -0.218 4.100 4.320 -0.003 0.000 0.207 227 K C 2.182 178.823 176.600 0.069 0.000 1.049 227 K CA 1.827 58.166 56.287 0.088 0.000 0.931 227 K CB -0.232 32.378 32.500 0.184 0.000 0.714 227 K HN 0.626 nan 8.250 nan 0.000 0.440 228 E N -0.346 119.882 120.200 0.047 0.000 2.077 228 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 228 E C 1.765 178.374 176.600 0.016 0.000 0.989 228 E CA 0.994 57.411 56.400 0.028 0.000 0.800 228 E CB -0.022 29.686 29.700 0.012 0.000 0.746 228 E HN 0.313 nan 8.360 nan 0.000 0.452 229 A N 1.073 123.902 122.820 0.015 0.000 1.877 229 A HA -0.161 4.158 4.320 -0.003 0.000 0.216 229 A C 2.141 179.750 177.584 0.041 0.000 1.186 229 A CA 1.261 53.308 52.037 0.017 0.000 0.620 229 A CB -0.624 18.387 19.000 0.019 0.000 0.822 229 A HN 0.302 nan 8.150 nan 0.000 0.443 230 I N 0.140 120.747 120.570 0.063 0.000 2.127 230 I HA -0.289 3.879 4.170 -0.003 0.000 0.241 230 I C 1.952 178.110 176.117 0.070 0.000 1.075 230 I CA 1.735 63.092 61.300 0.096 0.000 1.334 230 I CB -0.543 37.518 38.000 0.102 0.000 1.040 230 I HN 0.267 nan 8.210 nan 0.000 0.405 231 D N 0.742 121.169 120.400 0.045 0.000 2.097 231 D HA -0.208 4.430 4.640 -0.003 0.000 0.195 231 D C 2.072 178.359 176.300 -0.022 0.000 0.989 231 D CA 1.190 55.200 54.000 0.017 0.000 0.827 231 D CB -0.318 40.495 40.800 0.022 0.000 0.966 231 D HN 0.251 nan 8.370 nan 0.000 0.456 232 K N 0.450 120.839 120.400 -0.018 0.000 2.147 232 K HA -0.048 4.271 4.320 -0.003 0.000 0.205 232 K C 1.768 178.325 176.600 -0.071 0.000 1.049 232 K CA 1.118 57.382 56.287 -0.039 0.000 0.936 232 K CB 0.004 32.487 32.500 -0.027 0.000 0.722 232 K HN 0.052 nan 8.250 nan 0.000 0.446 233 A N 0.019 122.798 122.820 -0.069 0.000 2.167 233 A HA 0.146 4.464 4.320 -0.003 0.000 0.214 233 A C 1.291 178.610 177.584 -0.442 0.000 1.151 233 A CA 0.927 52.879 52.037 -0.141 0.000 0.735 233 A CB -0.350 18.676 19.000 0.043 0.000 0.802 233 A HN 0.518 nan 8.150 nan 0.000 0.467 234 G N -2.295 106.321 108.800 -0.308 0.000 2.137 234 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.237 234 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.237 234 G C 0.150 174.818 174.900 -0.386 0.000 1.002 234 G CA 0.510 45.398 45.100 -0.352 0.000 0.702 234 G HN 0.631 nan 8.290 nan 0.000 0.515 235 Y N 0.757 121.065 120.300 0.013 0.000 2.720 235 Y HA 0.316 4.864 4.550 -0.003 0.000 0.277 235 Y C 1.482 177.400 175.900 0.030 0.000 1.144 235 Y CA -0.239 57.872 58.100 0.018 0.000 1.221 235 Y CB 0.626 39.090 38.460 0.008 0.000 1.163 235 Y HN 0.198 nan 8.280 nan 0.000 0.537 236 T N 1.270 115.906 114.554 0.137 0.000 2.946 236 T HA -0.060 4.289 4.350 -0.003 0.000 0.311 236 T C 0.726 175.498 174.700 0.120 0.000 1.063 236 T CA 0.630 62.796 62.100 0.110 0.000 1.139 236 T CB 0.308 69.218 68.868 0.070 0.000 0.994 236 T HN 0.578 nan 8.240 nan 0.000 0.547 237 E N -0.006 120.264 120.200 0.117 0.000 3.975 237 E HA -0.245 4.103 4.350 -0.003 0.000 0.342 237 E C 1.058 177.753 176.600 0.159 0.000 0.677 237 E CA 1.304 57.781 56.400 0.127 0.000 1.238 237 E CB -0.629 29.134 29.700 0.105 0.000 1.665 237 E HN 0.622 nan 8.360 nan 0.000 0.429 238 K N -0.239 120.251 120.400 0.150 0.000 2.367 238 K HA 0.186 4.504 4.320 -0.003 0.000 0.195 238 K C 0.312 176.943 176.600 0.052 0.000 1.060 238 K CA 0.267 56.630 56.287 0.127 0.000 1.022 238 K CB 0.961 33.542 32.500 0.136 0.000 0.894 238 K HN -0.005 nan 8.250 nan 0.000 0.540 239 I N 2.309 122.921 120.570 0.069 0.000 2.466 239 I HA 0.210 4.378 4.170 -0.003 0.000 0.289 239 I C 0.124 176.265 176.117 0.041 0.000 1.026 239 I CA -1.112 60.205 61.300 0.027 0.000 1.078 239 I CB 1.389 39.418 38.000 0.048 0.000 1.249 239 I HN -0.246 nan 8.210 nan 0.000 0.429 240 V N 4.377 124.289 119.914 -0.003 0.000 3.177 240 V HA 0.696 4.814 4.120 -0.003 0.000 0.319 240 V C -0.111 175.985 176.094 0.003 0.000 1.125 240 V CA -0.882 61.429 62.300 0.017 0.000 1.029 240 V CB 2.476 34.303 31.823 0.008 0.000 1.119 240 V HN 0.480 nan 8.190 nan 0.000 0.452 241 I N 0.796 121.383 120.570 0.030 0.000 2.493 241 I HA 0.761 4.929 4.170 -0.003 0.000 0.298 241 I C 0.574 176.692 176.117 0.001 0.000 0.998 241 I CA -0.293 61.023 61.300 0.026 0.000 1.137 241 I CB 1.802 39.835 38.000 0.055 0.000 1.310 241 I HN 0.948 nan 8.210 nan 0.000 0.445 242 G N 5.576 114.364 108.800 -0.021 0.000 2.498 242 G HA2 0.846 4.804 3.960 -0.003 0.000 0.312 242 G HA3 0.846 4.804 3.960 -0.003 0.000 0.312 242 G C -1.087 173.764 174.900 -0.081 0.000 1.230 242 G CA -0.642 44.430 45.100 -0.046 0.000 0.968 242 G HN 0.438 nan 8.290 nan 0.000 0.481 243 M N 0.800 120.324 119.600 -0.127 0.000 2.501 243 M HA 0.336 4.814 4.480 -0.003 0.000 0.293 243 M C -1.912 174.252 176.300 -0.227 0.000 1.192 243 M CA -0.777 54.374 55.300 -0.248 0.000 0.886 243 M CB 3.133 35.556 32.600 -0.295 0.000 1.710 243 M HN 0.487 nan 8.290 nan 0.000 0.457 244 D N 1.651 121.892 120.400 -0.264 0.000 2.469 244 D HA 0.384 5.023 4.640 -0.003 0.000 0.251 244 D C 0.074 176.240 176.300 -0.223 0.000 1.173 244 D CA -0.378 53.508 54.000 -0.189 0.000 0.882 244 D CB 1.721 42.462 40.800 -0.098 0.000 1.129 244 D HN 0.327 nan 8.370 nan 0.000 0.549 245 V N 3.237 123.019 119.914 -0.220 0.000 2.407 245 V HA 0.047 4.165 4.120 -0.003 0.000 0.245 245 V C 1.548 177.633 176.094 -0.016 0.000 1.041 245 V CA 0.996 63.229 62.300 -0.111 0.000 1.040 245 V CB -1.074 30.663 31.823 -0.144 0.000 0.671 245 V HN 0.919 nan 8.190 nan 0.000 0.455 246 A N 0.047 122.797 122.820 -0.117 0.000 2.739 246 A HA -0.201 4.118 4.320 -0.003 0.000 0.296 246 A C 1.600 179.029 177.584 -0.259 0.000 1.488 246 A CA 0.977 52.939 52.037 -0.125 0.000 0.746 246 A CB -1.673 17.273 19.000 -0.091 0.000 1.047 246 A HN 1.137 nan 8.150 nan 0.000 0.477 247 A N -0.216 122.342 122.820 -0.436 0.000 2.032 247 A HA 0.002 4.320 4.320 -0.003 0.000 0.221 247 A C 2.344 179.454 177.584 -0.790 0.000 1.165 247 A CA 2.335 53.752 52.037 -1.033 0.000 0.645 247 A CB -0.684 17.894 19.000 -0.704 0.000 0.807 247 A HN 1.490 nan 8.150 nan 0.000 0.453 248 S N -0.147 115.335 115.700 -0.363 0.000 2.440 248 S HA -0.122 4.347 4.470 -0.003 0.000 0.238 248 S C 1.672 176.130 174.600 -0.237 0.000 1.010 248 S CA 1.196 59.266 58.200 -0.218 0.000 0.972 248 S CB -0.214 62.916 63.200 -0.118 0.000 0.774 248 S HN 0.622 nan 8.310 nan 0.000 0.501 249 E N 0.818 120.819 120.200 -0.332 0.000 2.274 249 E HA -0.043 4.305 4.350 -0.003 0.000 0.194 249 E C 0.878 177.168 176.600 -0.517 0.000 0.996 249 E CA 0.680 56.890 56.400 -0.316 0.000 0.840 249 E CB -0.078 29.479 29.700 -0.237 0.000 0.772 249 E HN 0.851 nan 8.360 nan 0.000 0.491 250 F N -2.203 117.450 119.950 -0.495 0.000 2.764 250 F HA 0.283 4.808 4.527 -0.003 0.000 0.310 250 F C -0.013 175.683 175.800 -0.173 0.000 1.124 250 F CA -1.348 56.339 58.000 -0.522 0.000 1.252 250 F CB -0.525 38.095 39.000 -0.633 0.000 1.010 250 F HN -0.270 nan 8.300 nan 0.000 0.518 251 Y N 3.798 123.878 120.300 -0.366 0.000 2.436 251 Y HA 0.555 5.104 4.550 -0.003 0.000 0.336 251 Y C -0.333 175.360 175.900 -0.345 0.000 1.049 251 Y CA -1.023 56.817 58.100 -0.434 0.000 1.294 251 Y CB 0.467 38.708 38.460 -0.365 0.000 1.179 251 Y HN 0.090 nan 8.280 nan 0.000 0.520 252 R N 6.590 126.589 120.500 -0.835 0.000 2.412 252 R HA 0.158 4.496 4.340 -0.003 0.000 0.304 252 R C -0.812 175.065 176.300 -0.706 0.000 1.066 252 R CA -0.283 55.408 56.100 -0.682 0.000 0.923 252 R CB 0.595 30.473 30.300 -0.704 0.000 1.156 252 R HN 1.039 nan 8.270 nan 0.000 0.513 253 D N 1.407 121.419 120.400 -0.648 0.000 2.802 253 D HA -0.255 4.384 4.640 -0.003 0.000 0.229 253 D C 0.648 176.684 176.300 -0.440 0.000 1.203 253 D CA 1.310 55.056 54.000 -0.424 0.000 0.712 253 D CB -1.077 39.625 40.800 -0.163 0.000 0.973 253 D HN 0.863 nan 8.370 nan 0.000 0.407 254 G N 0.613 108.989 108.800 -0.706 0.000 2.377 254 G HA2 -0.389 3.570 3.960 -0.003 0.000 0.250 254 G HA3 -0.389 3.570 3.960 -0.003 0.000 0.250 254 G C 0.453 175.176 174.900 -0.294 0.000 1.039 254 G CA 0.984 45.931 45.100 -0.256 0.000 0.625 254 G HN 0.746 nan 8.290 nan 0.000 0.526 255 K N -0.713 119.425 120.400 -0.437 0.000 2.177 255 K HA 0.685 5.003 4.320 -0.003 0.000 0.238 255 K C -0.920 175.337 176.600 -0.572 0.000 1.015 255 K CA -0.734 55.381 56.287 -0.287 0.000 0.922 255 K CB 0.901 33.372 32.500 -0.048 0.000 1.127 255 K HN 0.157 nan 8.250 nan 0.000 0.469 256 Y N -0.040 120.253 120.300 -0.011 0.000 2.391 256 Y HA 0.173 4.721 4.550 -0.003 0.000 0.341 256 Y C -0.714 175.205 175.900 0.033 0.000 0.965 256 Y CA -0.933 57.233 58.100 0.110 0.000 1.067 256 Y CB 1.790 40.439 38.460 0.314 0.000 1.199 256 Y HN 0.486 nan 8.280 nan 0.000 0.450 257 D N 3.435 123.945 120.400 0.184 0.000 2.460 257 D HA 0.266 4.905 4.640 -0.003 0.000 0.232 257 D C -0.166 176.164 176.300 0.050 0.000 1.079 257 D CA -0.162 53.891 54.000 0.090 0.000 0.864 257 D CB 0.814 41.594 40.800 -0.032 0.000 1.048 257 D HN 0.607 nan 8.370 nan 0.000 0.523 258 L N 2.720 123.918 121.223 -0.042 0.000 2.682 258 L HA 0.194 4.532 4.340 -0.003 0.000 0.240 258 L C 0.450 177.311 176.870 -0.015 0.000 1.178 258 L CA 0.317 55.041 54.840 -0.192 0.000 0.970 258 L CB -0.064 41.906 42.059 -0.149 0.000 1.179 258 L HN 0.309 nan 8.230 nan 0.000 0.435 259 D N -1.179 119.286 120.400 0.109 0.000 3.120 259 D HA -0.015 4.623 4.640 -0.003 0.000 0.331 259 D C 1.119 177.475 176.300 0.092 0.000 1.595 259 D CA -0.373 53.661 54.000 0.057 0.000 0.771 259 D CB 0.073 40.901 40.800 0.047 0.000 1.274 259 D HN 0.137 nan 8.370 nan 0.000 0.503 260 F N 0.328 120.299 119.950 0.035 0.000 2.408 260 F HA 0.183 4.709 4.527 -0.003 0.000 0.300 260 F C 1.340 177.183 175.800 0.071 0.000 1.090 260 F CA 0.649 58.699 58.000 0.083 0.000 1.427 260 F CB -0.374 38.698 39.000 0.119 0.000 1.070 260 F HN -0.094 nan 8.300 nan 0.000 0.549 261 K N 0.456 120.456 120.400 -0.666 0.000 2.458 261 K HA 0.181 4.499 4.320 -0.003 0.000 0.194 261 K C 0.065 176.548 176.600 -0.194 0.000 1.024 261 K CA 0.040 56.029 56.287 -0.498 0.000 1.108 261 K CB 0.051 32.187 32.500 -0.606 0.000 0.846 261 K HN 0.204 nan 8.250 nan 0.000 0.518 262 S N 0.935 116.574 115.700 -0.103 0.000 2.648 262 S HA 0.391 4.859 4.470 -0.003 0.000 0.305 262 S C -2.631 171.976 174.600 0.011 0.000 1.094 262 S CA -1.382 56.796 58.200 -0.038 0.000 0.983 262 S CB 1.606 64.790 63.200 -0.026 0.000 1.101 262 S HN -0.112 nan 8.310 nan 0.000 0.514 263 P HA 0.018 nan 4.420 nan 0.000 0.258 263 P C -0.539 176.788 177.300 0.046 0.000 1.172 263 P CA 0.402 63.518 63.100 0.026 0.000 0.762 263 P CB -0.292 31.416 31.700 0.013 0.000 0.764 264 T N 3.104 117.699 114.554 0.068 0.000 2.867 264 T HA 0.001 4.350 4.350 -0.003 0.000 0.290 264 T C 0.272 174.988 174.700 0.027 0.000 1.025 264 T CA 0.842 62.999 62.100 0.094 0.000 1.146 264 T CB -0.238 68.689 68.868 0.098 0.000 1.024 264 T HN 0.487 nan 8.240 nan 0.000 0.519 265 D N 3.231 123.624 120.400 -0.013 0.000 2.474 265 D HA 0.301 4.939 4.640 -0.003 0.000 0.234 265 D C -2.199 173.868 176.300 -0.388 0.000 1.323 265 D CA -1.631 52.292 54.000 -0.129 0.000 0.915 265 D CB 1.051 41.817 40.800 -0.057 0.000 1.487 265 D HN 0.062 nan 8.370 nan 0.000 0.524 266 P HA -0.207 nan 4.420 nan 0.000 0.219 266 P C 1.403 178.270 177.300 -0.723 0.000 1.144 266 P CA 1.400 63.694 63.100 -1.344 0.000 0.806 266 P CB 0.173 31.466 31.700 -0.678 0.000 0.771 267 S N 0.438 115.931 115.700 -0.344 0.000 2.419 267 S HA -0.214 4.254 4.470 -0.003 0.000 0.235 267 S C 1.849 176.402 174.600 -0.078 0.000 1.019 267 S CA 0.942 59.047 58.200 -0.158 0.000 0.982 267 S CB -0.976 62.166 63.200 -0.096 0.000 0.789 267 S HN 0.330 nan 8.310 nan 0.000 0.490 268 R N -0.699 119.764 120.500 -0.062 0.000 2.297 268 R HA 0.119 4.457 4.340 -0.003 0.000 0.197 268 R C -0.217 176.217 176.300 0.223 0.000 0.943 268 R CA -0.255 55.889 56.100 0.073 0.000 1.038 268 R CB -0.447 29.908 30.300 0.092 0.000 0.957 268 R HN 0.330 nan 8.270 nan 0.000 0.484 269 Y N 2.627 122.952 120.300 0.043 0.000 2.578 269 Y HA 0.132 4.680 4.550 -0.003 0.000 0.339 269 Y C 1.055 176.995 175.900 0.067 0.000 1.231 269 Y CA -1.485 56.651 58.100 0.061 0.000 1.461 269 Y CB 0.189 38.669 38.460 0.034 0.000 1.323 269 Y HN 0.091 nan 8.280 nan 0.000 0.590 270 I N -0.784 119.938 120.570 0.255 0.000 2.785 270 I HA 0.671 4.840 4.170 -0.003 0.000 0.302 270 I C 0.165 176.417 176.117 0.225 0.000 1.069 270 I CA -1.138 60.272 61.300 0.184 0.000 1.045 270 I CB 2.279 40.353 38.000 0.123 0.000 1.236 270 I HN 0.518 nan 8.210 nan 0.000 0.429 271 T N 1.049 115.710 114.554 0.179 0.000 2.788 271 T HA 0.351 4.699 4.350 -0.003 0.000 0.287 271 T C 1.241 176.115 174.700 0.290 0.000 1.007 271 T CA 0.044 62.269 62.100 0.209 0.000 1.005 271 T CB 1.197 70.143 68.868 0.130 0.000 1.012 271 T HN 0.902 nan 8.240 nan 0.000 0.530 272 G N 0.219 109.227 108.800 0.347 0.000 2.421 272 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.216 272 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.216 272 G C 1.234 176.239 174.900 0.174 0.000 1.171 272 G CA 0.674 45.988 45.100 0.356 0.000 0.775 272 G HN 0.820 nan 8.290 nan 0.000 0.543 273 D N 0.413 120.870 120.400 0.095 0.000 2.123 273 D HA -0.110 4.529 4.640 -0.003 0.000 0.196 273 D C 2.648 178.964 176.300 0.026 0.000 0.992 273 D CA 1.004 55.037 54.000 0.055 0.000 0.833 273 D CB -0.166 40.661 40.800 0.045 0.000 0.954 273 D HN 0.427 nan 8.370 nan 0.000 0.455 274 Q N -0.183 119.629 119.800 0.019 0.000 2.079 274 Q HA -0.123 4.215 4.340 -0.003 0.000 0.200 274 Q C 2.256 178.161 176.000 -0.159 0.000 0.974 274 Q CA 0.527 56.307 55.803 -0.039 0.000 0.840 274 Q CB -0.119 28.616 28.738 -0.003 0.000 0.898 274 Q HN 0.162 nan 8.270 nan 0.000 0.430 275 L N 0.571 121.684 121.223 -0.183 0.000 2.042 275 L HA -0.077 4.261 4.340 -0.003 0.000 0.210 275 L C 2.053 178.412 176.870 -0.851 0.000 1.076 275 L CA 2.258 56.785 54.840 -0.520 0.000 0.749 275 L CB -1.016 40.742 42.059 -0.502 0.000 0.893 275 L HN 0.187 nan 8.230 nan 0.000 0.432 276 G N -1.303 107.299 108.800 -0.331 0.000 2.408 276 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.217 276 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.217 276 G C 1.583 176.411 174.900 -0.121 0.000 1.150 276 G CA 0.682 45.687 45.100 -0.159 0.000 0.776 276 G HN 0.624 nan 8.290 nan 0.000 0.542 277 A N 0.199 122.943 122.820 -0.126 0.000 1.969 277 A HA 0.125 4.443 4.320 -0.003 0.000 0.218 277 A C 2.295 179.759 177.584 -0.200 0.000 1.169 277 A CA 1.454 53.440 52.037 -0.084 0.000 0.635 277 A CB -0.304 18.658 19.000 -0.064 0.000 0.810 277 A HN 0.378 nan 8.150 nan 0.000 0.445 278 L N -1.357 119.616 121.223 -0.416 0.000 2.027 278 L HA -0.096 4.242 4.340 -0.003 0.000 0.206 278 L C 2.285 178.674 176.870 -0.802 0.000 1.074 278 L CA 1.830 56.283 54.840 -0.645 0.000 0.745 278 L CB -0.870 40.727 42.059 -0.771 0.000 0.898 278 L HN 0.464 nan 8.230 nan 0.000 0.433 279 Y N -0.243 119.745 120.300 -0.520 0.000 2.165 279 Y HA -0.257 4.291 4.550 -0.003 0.000 0.286 279 Y C 2.713 178.616 175.900 0.004 0.000 1.155 279 Y CA 1.153 59.080 58.100 -0.289 0.000 1.164 279 Y CB -1.077 37.199 38.460 -0.307 0.000 0.978 279 Y HN 0.293 nan 8.280 nan 0.000 0.513 280 Q N 0.307 120.231 119.800 0.205 0.000 2.096 280 Q HA -0.183 4.156 4.340 -0.003 0.000 0.204 280 Q C 1.704 177.780 176.000 0.126 0.000 0.982 280 Q CA 1.619 57.538 55.803 0.194 0.000 0.850 280 Q CB -0.510 28.315 28.738 0.144 0.000 0.901 280 Q HN 0.566 nan 8.270 nan 0.000 0.422 281 D N -0.228 120.190 120.400 0.031 0.000 2.144 281 D HA -0.095 4.543 4.640 -0.003 0.000 0.200 281 D C 1.946 178.422 176.300 0.293 0.000 0.978 281 D CA 0.717 54.767 54.000 0.084 0.000 0.833 281 D CB -0.395 40.411 40.800 0.010 0.000 0.961 281 D HN 0.293 nan 8.370 nan 0.000 0.470 282 F N 0.845 120.933 119.950 0.230 0.000 2.102 282 F HA -0.176 4.350 4.527 -0.003 0.000 0.298 282 F C 2.545 178.520 175.800 0.293 0.000 1.105 282 F CA 0.279 58.484 58.000 0.343 0.000 1.239 282 F CB -0.190 38.986 39.000 0.295 0.000 0.991 282 F HN -0.167 nan 8.300 nan 0.000 0.474 283 V N 0.205 120.367 119.914 0.415 0.000 2.626 283 V HA -0.252 3.866 4.120 -0.003 0.000 0.252 283 V C 2.257 178.465 176.094 0.189 0.000 1.067 283 V CA 1.635 64.096 62.300 0.269 0.000 1.081 283 V CB -0.678 31.271 31.823 0.210 0.000 0.686 283 V HN 0.289 nan 8.190 nan 0.000 0.468 284 R N 0.191 120.792 120.500 0.168 0.000 2.062 284 R HA -0.093 4.245 4.340 -0.003 0.000 0.226 284 R C 1.660 177.977 176.300 0.029 0.000 1.125 284 R CA 1.594 57.746 56.100 0.088 0.000 0.966 284 R CB -0.090 30.251 30.300 0.070 0.000 0.861 284 R HN 0.463 nan 8.270 nan 0.000 0.433 285 D N -0.990 119.401 120.400 -0.016 0.000 2.349 285 D HA 0.024 4.662 4.640 -0.003 0.000 0.215 285 D C -0.439 175.520 176.300 -0.569 0.000 1.016 285 D CA 0.696 54.517 54.000 -0.299 0.000 0.870 285 D CB 0.321 40.860 40.800 -0.436 0.000 0.917 285 D HN 0.129 nan 8.370 nan 0.000 0.524 286 Y N -0.699 119.671 120.300 0.117 0.000 2.581 286 Y HA 0.296 4.845 4.550 -0.003 0.000 0.345 286 Y C -2.040 173.915 175.900 0.090 0.000 1.036 286 Y CA -2.518 55.636 58.100 0.089 0.000 1.042 286 Y CB 1.520 40.023 38.460 0.072 0.000 1.289 286 Y HN -0.297 nan 8.280 nan 0.000 0.471 287 P HA 0.072 nan 4.420 nan 0.000 0.228 287 P C -0.645 176.747 177.300 0.152 0.000 1.748 287 P CA 0.296 63.496 63.100 0.167 0.000 0.909 287 P CB -0.313 31.470 31.700 0.140 0.000 1.882 288 V N 2.326 122.346 119.914 0.177 0.000 2.389 288 V HA 0.015 4.133 4.120 -0.003 0.000 0.264 288 V C 1.803 177.971 176.094 0.123 0.000 1.049 288 V CA 0.135 62.520 62.300 0.142 0.000 0.932 288 V CB 1.276 33.209 31.823 0.183 0.000 1.011 288 V HN 0.207 nan 8.190 nan 0.000 0.475 289 V N 1.808 121.784 119.914 0.103 0.000 3.578 289 V HA 0.463 4.581 4.120 -0.003 0.000 0.290 289 V C 0.534 176.705 176.094 0.129 0.000 1.376 289 V CA 0.435 62.816 62.300 0.134 0.000 1.083 289 V CB 0.654 32.598 31.823 0.200 0.000 0.911 289 V HN 0.668 nan 8.190 nan 0.000 0.433 290 S N -0.065 115.680 115.700 0.075 0.000 2.566 290 S HA 0.775 5.243 4.470 -0.003 0.000 0.273 290 S C -1.320 173.269 174.600 -0.019 0.000 1.157 290 S CA -0.514 57.714 58.200 0.047 0.000 0.938 290 S CB 1.638 64.882 63.200 0.074 0.000 1.087 290 S HN 0.350 nan 8.310 nan 0.000 0.474 291 I N 3.359 123.896 120.570 -0.054 0.000 2.478 291 I HA 0.441 4.609 4.170 -0.003 0.000 0.287 291 I C -0.277 175.731 176.117 -0.181 0.000 1.042 291 I CA -0.467 60.736 61.300 -0.163 0.000 1.067 291 I CB 1.971 39.821 38.000 -0.249 0.000 1.233 291 I HN 0.626 nan 8.210 nan 0.000 0.431 292 E N 5.578 125.664 120.200 -0.190 0.000 2.204 292 E HA 0.183 4.532 4.350 -0.003 0.000 0.276 292 E C -0.809 175.670 176.600 -0.202 0.000 0.974 292 E CA -0.467 55.861 56.400 -0.119 0.000 0.815 292 E CB 1.011 30.677 29.700 -0.056 0.000 1.119 292 E HN 0.521 nan 8.360 nan 0.000 0.393 293 D N 3.965 124.321 120.400 -0.073 0.000 2.704 293 D HA -0.147 4.491 4.640 -0.003 0.000 0.232 293 D C -1.789 174.168 176.300 -0.572 0.000 1.183 293 D CA 0.507 54.435 54.000 -0.121 0.000 0.647 293 D CB -0.397 40.401 40.800 -0.003 0.000 1.013 293 D HN 0.463 nan 8.370 nan 0.000 0.415 294 P HA -0.109 nan 4.420 nan 0.000 0.223 294 P C 0.321 176.701 177.300 -1.533 0.000 1.151 294 P CA 0.980 63.240 63.100 -1.400 0.000 0.787 294 P CB 0.273 30.897 31.700 -1.794 0.000 0.788 295 F N -0.841 118.558 119.950 -0.917 0.000 2.664 295 F HA 0.368 4.893 4.527 -0.003 0.000 0.329 295 F C 0.600 176.327 175.800 -0.120 0.000 1.090 295 F CA -1.364 56.299 58.000 -0.562 0.000 0.978 295 F CB -0.004 38.637 39.000 -0.598 0.000 1.378 295 F HN -0.348 nan 8.300 nan 0.000 0.495 296 D N 0.635 121.154 120.400 0.199 0.000 2.419 296 D HA 0.015 4.654 4.640 -0.003 0.000 0.236 296 D C 1.115 177.442 176.300 0.046 0.000 1.165 296 D CA 0.206 54.155 54.000 -0.085 0.000 0.882 296 D CB 0.806 41.123 40.800 -0.804 0.000 1.201 296 D HN 0.616 nan 8.370 nan 0.000 0.443 297 Q N 1.322 121.082 119.800 -0.067 0.000 2.364 297 Q HA -0.178 4.160 4.340 -0.003 0.000 0.209 297 Q C -0.007 175.832 176.000 -0.267 0.000 0.977 297 Q CA 1.257 56.980 55.803 -0.134 0.000 0.885 297 Q CB 0.141 28.886 28.738 0.011 0.000 0.941 297 Q HN 0.527 nan 8.270 nan 0.000 0.464 298 D N 0.410 120.705 120.400 -0.174 0.000 2.441 298 D HA 0.009 4.647 4.640 -0.003 0.000 0.210 298 D C -0.138 176.143 176.300 -0.032 0.000 1.102 298 D CA 0.055 54.026 54.000 -0.047 0.000 0.840 298 D CB 0.237 41.102 40.800 0.109 0.000 0.990 298 D HN 0.158 nan 8.370 nan 0.000 0.505 299 D N 0.121 120.461 120.400 -0.100 0.000 2.934 299 D HA -0.009 4.629 4.640 -0.003 0.000 0.237 299 D C 0.902 177.312 176.300 0.184 0.000 1.158 299 D CA -0.333 53.704 54.000 0.061 0.000 0.971 299 D CB -0.415 40.426 40.800 0.068 0.000 1.123 299 D HN 0.096 nan 8.370 nan 0.000 0.467 300 W N 1.521 122.883 121.300 0.104 0.000 2.304 300 W HA -0.272 4.386 4.660 -0.003 0.000 0.315 300 W C 2.529 179.121 176.519 0.121 0.000 1.233 300 W CA 1.393 58.786 57.345 0.080 0.000 1.261 300 W CB -0.773 28.678 29.460 -0.015 0.000 1.150 300 W HN 0.301 nan 8.180 nan 0.000 0.494 301 A N 0.530 123.522 122.820 0.286 0.000 1.917 301 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 301 A C 2.104 179.718 177.584 0.050 0.000 1.182 301 A CA 2.959 55.086 52.037 0.150 0.000 0.633 301 A CB -1.401 17.657 19.000 0.096 0.000 0.819 301 A HN 0.266 nan 8.150 nan 0.000 0.448 302 A N -1.732 121.034 122.820 -0.090 0.000 1.933 302 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 302 A C 1.935 179.264 177.584 -0.424 0.000 1.175 302 A CA 1.409 53.114 52.037 -0.553 0.000 0.628 302 A CB -0.818 17.468 19.000 -1.192 0.000 0.814 302 A HN 0.729 nan 8.150 nan 0.000 0.444 303 W N 0.552 121.745 121.300 -0.179 0.000 2.354 303 W HA -0.114 4.545 4.660 -0.003 0.000 0.315 303 W C 2.887 179.486 176.519 0.133 0.000 1.206 303 W CA 1.752 59.159 57.345 0.103 0.000 1.290 303 W CB -0.685 28.804 29.460 0.049 0.000 1.152 303 W HN 0.261 nan 8.180 nan 0.000 0.489 304 S N 0.033 115.944 115.700 0.351 0.000 2.359 304 S HA -0.257 4.212 4.470 -0.003 0.000 0.224 304 S C 1.798 176.500 174.600 0.169 0.000 1.035 304 S CA 1.759 60.103 58.200 0.241 0.000 1.018 304 S CB -0.561 62.760 63.200 0.202 0.000 0.876 304 S HN 0.258 nan 8.310 nan 0.000 0.448 305 K N 0.187 120.667 120.400 0.133 0.000 2.009 305 K HA -0.163 4.156 4.320 -0.003 0.000 0.210 305 K C 1.988 178.682 176.600 0.158 0.000 1.049 305 K CA 1.537 57.887 56.287 0.105 0.000 0.929 305 K CB -0.324 32.209 32.500 0.055 0.000 0.714 305 K HN 0.302 nan 8.250 nan 0.000 0.440 306 F N 1.843 121.828 119.950 0.058 0.000 2.075 306 F HA -0.192 4.333 4.527 -0.003 0.000 0.297 306 F C 2.169 178.025 175.800 0.093 0.000 1.113 306 F CA 2.047 60.122 58.000 0.124 0.000 1.218 306 F CB -0.845 38.334 39.000 0.298 0.000 0.984 306 F HN 0.025 nan 8.300 nan 0.000 0.472 307 T N 0.638 115.217 114.554 0.042 0.000 2.720 307 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 307 T C 2.128 176.770 174.700 -0.098 0.000 1.037 307 T CA 1.502 63.552 62.100 -0.082 0.000 1.144 307 T CB -0.857 68.061 68.868 0.084 0.000 0.864 307 T HN 0.366 nan 8.240 nan 0.000 0.444 308 A N 1.412 124.221 122.820 -0.018 0.000 2.121 308 A HA -0.009 4.309 4.320 -0.003 0.000 0.218 308 A C 1.687 179.242 177.584 -0.050 0.000 1.154 308 A CA 1.124 53.153 52.037 -0.013 0.000 0.679 308 A CB -0.391 18.625 19.000 0.027 0.000 0.795 308 A HN 0.512 nan 8.150 nan 0.000 0.458 309 N N -0.932 117.711 118.700 -0.096 0.000 2.273 309 N HA 0.305 5.043 4.740 -0.003 0.000 0.231 309 N C -0.584 174.815 175.510 -0.186 0.000 1.134 309 N CA 0.479 53.470 53.050 -0.098 0.000 0.856 309 N CB 1.251 39.719 38.487 -0.031 0.000 1.068 309 N HN 0.364 nan 8.380 nan 0.000 0.510 310 V N -4.706 115.055 119.914 -0.256 0.000 3.049 310 V HA 0.835 4.953 4.120 -0.003 0.000 0.309 310 V C 0.656 176.652 176.094 -0.165 0.000 1.148 310 V CA -0.913 61.226 62.300 -0.270 0.000 0.990 310 V CB 1.540 33.045 31.823 -0.529 0.000 1.039 310 V HN -0.103 nan 8.190 nan 0.000 0.430 311 G N 1.514 110.250 108.800 -0.106 0.000 3.277 311 G HA2 0.358 4.316 3.960 -0.003 0.000 0.243 311 G HA3 0.358 4.316 3.960 -0.003 0.000 0.243 311 G C 0.385 175.253 174.900 -0.054 0.000 1.107 311 G CA 0.472 45.532 45.100 -0.066 0.000 0.771 311 G HN 1.055 nan 8.290 nan 0.000 0.544 312 I N -2.847 117.684 120.570 -0.065 0.000 3.502 312 I HA 0.573 4.741 4.170 -0.003 0.000 0.302 312 I C 0.108 176.198 176.117 -0.045 0.000 1.170 312 I CA -1.220 60.065 61.300 -0.025 0.000 0.953 312 I CB 0.937 38.942 38.000 0.008 0.000 1.475 312 I HN -0.075 nan 8.210 nan 0.000 0.657 313 Q N 1.723 121.520 119.800 -0.005 0.000 2.286 313 Q HA 0.388 4.726 4.340 -0.003 0.000 0.257 313 Q C -1.402 174.579 176.000 -0.031 0.000 0.941 313 Q CA -0.513 55.276 55.803 -0.024 0.000 0.912 313 Q CB 1.103 29.863 28.738 0.036 0.000 1.192 313 Q HN 0.542 nan 8.270 nan 0.000 0.410 314 I N 5.149 125.681 120.570 -0.063 0.000 2.410 314 I HA 0.283 4.451 4.170 -0.003 0.000 0.286 314 I C -0.675 175.421 176.117 -0.034 0.000 1.009 314 I CA -0.699 60.587 61.300 -0.023 0.000 1.111 314 I CB 1.430 39.446 38.000 0.027 0.000 1.262 314 I HN 0.449 nan 8.210 nan 0.000 0.443 315 V N 5.215 125.138 119.914 0.014 0.000 2.394 315 V HA 0.615 4.734 4.120 -0.003 0.000 0.282 315 V C 0.794 176.978 176.094 0.150 0.000 1.031 315 V CA -0.649 61.661 62.300 0.017 0.000 0.881 315 V CB 1.566 33.393 31.823 0.007 0.000 0.982 315 V HN 0.884 nan 8.190 nan 0.000 0.451 316 G N 1.949 110.757 108.800 0.015 0.000 2.353 316 G HA2 0.459 4.417 3.960 -0.003 0.000 0.284 316 G HA3 0.459 4.417 3.960 -0.003 0.000 0.284 316 G C -0.154 174.747 174.900 0.003 0.000 1.172 316 G CA -0.010 45.059 45.100 -0.051 0.000 0.854 316 G HN 0.762 nan 8.290 nan 0.000 0.485 317 D N 0.242 120.657 120.400 0.025 0.000 3.054 317 D HA -0.009 4.630 4.640 -0.003 0.000 0.209 317 D C 1.340 177.643 176.300 0.005 0.000 1.527 317 D CA 0.067 54.086 54.000 0.030 0.000 1.427 317 D CB 0.127 40.957 40.800 0.050 0.000 1.059 317 D HN 0.176 nan 8.370 nan 0.000 0.243 318 D N 0.355 120.763 120.400 0.014 0.000 2.269 318 D HA -0.063 4.575 4.640 -0.003 0.000 0.208 318 D C 2.055 178.323 176.300 -0.053 0.000 0.963 318 D CA 0.276 54.282 54.000 0.010 0.000 0.864 318 D CB 0.075 40.886 40.800 0.018 0.000 0.936 318 D HN 0.181 nan 8.370 nan 0.000 0.505 319 L N 0.800 121.901 121.223 -0.203 0.000 2.046 319 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 319 L C 2.136 178.791 176.870 -0.359 0.000 1.077 319 L CA 1.941 56.463 54.840 -0.531 0.000 0.747 319 L CB -0.640 40.703 42.059 -1.192 0.000 0.896 319 L HN 0.067 nan 8.230 nan 0.000 0.432 320 T N -3.963 110.474 114.554 -0.196 0.000 3.014 320 T HA 0.109 4.458 4.350 -0.003 0.000 0.250 320 T C 0.995 175.698 174.700 0.004 0.000 1.060 320 T CA 0.385 62.455 62.100 -0.051 0.000 1.040 320 T CB -0.662 68.232 68.868 0.042 0.000 0.971 320 T HN 0.563 nan 8.240 nan 0.000 0.497 321 V N 0.664 120.586 119.914 0.014 0.000 4.842 321 V HA -0.277 3.841 4.120 -0.003 0.000 0.241 321 V C 0.493 176.612 176.094 0.042 0.000 0.638 321 V CA 0.840 63.165 62.300 0.043 0.000 0.729 321 V CB -3.534 28.336 31.823 0.079 0.000 0.619 321 V HN 0.720 nan 8.190 nan 0.000 0.925 322 T N -1.156 113.426 114.554 0.046 0.000 3.935 322 T HA -0.276 4.072 4.350 -0.003 0.000 0.346 322 T C 0.287 175.006 174.700 0.032 0.000 0.758 322 T CA 1.600 63.728 62.100 0.047 0.000 1.874 322 T CB -1.531 67.363 68.868 0.044 0.000 1.875 322 T HN 1.262 nan 8.240 nan 0.000 0.802 323 N N 0.548 119.264 118.700 0.027 0.000 2.446 323 N HA 0.300 5.039 4.740 -0.003 0.000 0.265 323 N C -1.895 173.611 175.510 -0.007 0.000 0.975 323 N CA -2.315 50.741 53.050 0.010 0.000 0.928 323 N CB 2.217 40.712 38.487 0.013 0.000 1.160 323 N HN -0.099 nan 8.380 nan 0.000 0.495 324 P HA -0.196 nan 4.420 nan 0.000 0.216 324 P C 1.316 178.581 177.300 -0.058 0.000 1.154 324 P CA 1.221 64.292 63.100 -0.050 0.000 0.865 324 P CB 0.433 32.103 31.700 -0.050 0.000 0.789 325 K N -0.096 120.275 120.400 -0.048 0.000 2.063 325 K HA -0.157 4.162 4.320 -0.003 0.000 0.208 325 K C 2.017 178.582 176.600 -0.059 0.000 1.048 325 K CA 1.523 57.774 56.287 -0.059 0.000 0.928 325 K CB -0.296 32.172 32.500 -0.053 0.000 0.713 325 K HN 0.021 nan 8.250 nan 0.000 0.442 326 R N 0.230 120.711 120.500 -0.031 0.000 2.093 326 R HA 0.043 4.381 4.340 -0.003 0.000 0.224 326 R C 2.505 178.853 176.300 0.081 0.000 1.101 326 R CA 0.704 56.817 56.100 0.022 0.000 0.979 326 R CB -0.519 29.782 30.300 0.003 0.000 0.877 326 R HN 0.286 nan 8.270 nan 0.000 0.441 327 I N 1.284 121.869 120.570 0.025 0.000 2.226 327 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 327 I C 2.342 178.394 176.117 -0.109 0.000 1.100 327 I CA 1.262 62.556 61.300 -0.011 0.000 1.374 327 I CB -0.307 37.632 38.000 -0.102 0.000 1.057 327 I HN 0.107 nan 8.210 nan 0.000 0.413 328 E N 0.704 120.831 120.200 -0.121 0.000 2.070 328 E HA -0.297 4.051 4.350 -0.003 0.000 0.197 328 E C 2.256 178.791 176.600 -0.109 0.000 1.004 328 E CA 1.406 57.721 56.400 -0.141 0.000 0.805 328 E CB -0.341 29.286 29.700 -0.122 0.000 0.744 328 E HN 0.459 nan 8.360 nan 0.000 0.451 329 R N 0.574 121.014 120.500 -0.101 0.000 2.075 329 R HA -0.087 4.251 4.340 -0.003 0.000 0.232 329 R C 2.270 178.550 176.300 -0.034 0.000 1.126 329 R CA 1.304 57.291 56.100 -0.188 0.000 0.963 329 R CB -0.163 29.884 30.300 -0.421 0.000 0.858 329 R HN 0.119 nan 8.270 nan 0.000 0.435 330 A N 0.667 123.637 122.820 0.249 0.000 1.933 330 A HA -0.115 4.204 4.320 -0.003 0.000 0.218 330 A C 2.237 180.091 177.584 0.450 0.000 1.175 330 A CA 1.608 53.955 52.037 0.517 0.000 0.628 330 A CB -0.652 18.704 19.000 0.594 0.000 0.814 330 A HN 0.359 nan 8.150 nan 0.000 0.444 331 V N -2.453 117.598 119.914 0.228 0.000 2.453 331 V HA -0.135 3.983 4.120 -0.003 0.000 0.247 331 V C 1.939 178.093 176.094 0.101 0.000 1.048 331 V CA 2.043 64.424 62.300 0.135 0.000 1.049 331 V CB -0.816 30.822 31.823 -0.308 0.000 0.672 331 V HN 0.429 nan 8.190 nan 0.000 0.457 332 E N 1.082 121.296 120.200 0.024 0.000 2.106 332 E HA -0.145 4.203 4.350 -0.003 0.000 0.192 332 E C 2.054 178.675 176.600 0.035 0.000 0.984 332 E CA 1.662 58.061 56.400 -0.001 0.000 0.806 332 E CB -0.205 29.459 29.700 -0.059 0.000 0.750 332 E HN 0.818 nan 8.360 nan 0.000 0.458 333 E N 0.716 120.956 120.200 0.067 0.000 2.465 333 E HA 0.045 4.393 4.350 -0.003 0.000 0.191 333 E C -0.368 176.339 176.600 0.178 0.000 1.053 333 E CA -0.178 56.281 56.400 0.099 0.000 0.869 333 E CB 0.023 29.775 29.700 0.086 0.000 0.977 333 E HN 0.107 nan 8.360 nan 0.000 0.483 334 K N -0.097 120.428 120.400 0.209 0.000 3.177 334 K HA -0.274 4.045 4.320 -0.003 0.000 0.266 334 K C 0.829 177.573 176.600 0.240 0.000 0.937 334 K CA 0.218 56.645 56.287 0.233 0.000 0.702 334 K CB -1.330 31.266 32.500 0.160 0.000 1.365 334 K HN 0.254 nan 8.250 nan 0.000 0.466 335 A N -0.369 122.628 122.820 0.296 0.000 1.968 335 A HA -0.032 4.286 4.320 -0.003 0.000 0.217 335 A C 1.171 178.924 177.584 0.282 0.000 1.169 335 A CA 1.348 53.567 52.037 0.303 0.000 0.638 335 A CB -0.207 18.926 19.000 0.220 0.000 0.812 335 A HN 0.814 nan 8.150 nan 0.000 0.446 336 C N -3.324 116.013 119.300 0.062 0.000 3.336 336 C HA 0.651 5.110 4.460 -0.003 0.000 0.339 336 C C -0.001 174.616 174.990 -0.623 0.000 1.468 336 C CA -0.307 58.615 59.018 -0.159 0.000 1.287 336 C CB 1.093 28.708 27.740 -0.208 0.000 1.682 336 C HN 0.570 nan 8.230 nan 0.000 0.451 337 N N -1.127 117.136 118.700 -0.729 0.000 2.240 337 N HA 0.346 5.084 4.740 -0.003 0.000 0.240 337 N C -0.535 174.492 175.510 -0.806 0.000 1.277 337 N CA -0.045 52.462 53.050 -0.906 0.000 0.873 337 N CB 1.086 39.386 38.487 -0.312 0.000 1.222 337 N HN 0.890 nan 8.380 nan 0.000 0.507 338 C N 1.070 119.882 119.300 -0.812 0.000 2.985 338 C HA 0.611 5.070 4.460 -0.003 0.000 0.332 338 C C -1.574 173.283 174.990 -0.221 0.000 1.164 338 C CA -0.864 57.966 59.018 -0.312 0.000 1.347 338 C CB 1.179 28.840 27.740 -0.130 0.000 1.764 338 C HN 0.404 nan 8.230 nan 0.000 0.489 339 L N 5.359 126.633 121.223 0.085 0.000 2.307 339 L HA 0.772 5.110 4.340 -0.003 0.000 0.284 339 L C -0.810 176.121 176.870 0.102 0.000 1.023 339 L CA -0.236 54.706 54.840 0.169 0.000 0.810 339 L CB 1.407 43.675 42.059 0.348 0.000 1.231 339 L HN 0.745 nan 8.230 nan 0.000 0.423 340 L N 5.339 126.608 121.223 0.076 0.000 2.281 340 L HA 0.423 4.762 4.340 -0.003 0.000 0.285 340 L C -0.821 176.094 176.870 0.075 0.000 1.074 340 L CA -0.020 54.861 54.840 0.068 0.000 0.817 340 L CB 1.012 43.106 42.059 0.059 0.000 1.168 340 L HN 0.716 nan 8.230 nan 0.000 0.434 341 L N 6.251 127.519 121.223 0.075 0.000 2.268 341 L HA 0.385 4.723 4.340 -0.003 0.000 0.289 341 L C -0.524 176.388 176.870 0.070 0.000 1.064 341 L CA 0.259 55.143 54.840 0.072 0.000 0.824 341 L CB 0.086 42.187 42.059 0.070 0.000 1.202 341 L HN 0.544 nan 8.230 nan 0.000 0.433 342 K N 3.847 124.284 120.400 0.063 0.000 2.507 342 K HA 0.235 4.553 4.320 -0.003 0.000 0.253 342 K C 1.049 177.675 176.600 0.044 0.000 0.969 342 K CA -0.398 55.923 56.287 0.057 0.000 0.908 342 K CB 1.701 34.231 32.500 0.049 0.000 1.127 342 K HN 0.532 nan 8.250 nan 0.000 0.437 343 V N 0.306 120.246 119.914 0.044 0.000 2.380 343 V HA -0.301 3.817 4.120 -0.003 0.000 0.251 343 V C 1.609 177.701 176.094 -0.003 0.000 1.063 343 V CA 2.001 64.312 62.300 0.019 0.000 1.055 343 V CB -0.590 31.232 31.823 -0.003 0.000 0.657 343 V HN 0.860 nan 8.190 nan 0.000 0.455 344 N N 0.095 118.794 118.700 -0.002 0.000 2.398 344 N HA -0.076 4.663 4.740 -0.003 0.000 0.188 344 N C 1.638 177.150 175.510 0.003 0.000 1.122 344 N CA 0.855 53.899 53.050 -0.010 0.000 0.866 344 N CB -0.091 38.385 38.487 -0.017 0.000 0.970 344 N HN 0.696 nan 8.380 nan 0.000 0.462 345 Q N -0.294 119.515 119.800 0.014 0.000 2.269 345 Q HA 0.092 4.430 4.340 -0.003 0.000 0.201 345 Q C 1.235 177.249 176.000 0.023 0.000 0.946 345 Q CA 0.690 56.507 55.803 0.023 0.000 0.877 345 Q CB 0.306 29.064 28.738 0.034 0.000 0.963 345 Q HN 0.332 nan 8.270 nan 0.000 0.472 346 I N -1.813 118.767 120.570 0.016 0.000 3.445 346 I HA 0.180 4.348 4.170 -0.003 0.000 0.288 346 I C 1.113 177.231 176.117 0.001 0.000 1.198 346 I CA 1.324 62.631 61.300 0.012 0.000 1.417 346 I CB 0.916 38.923 38.000 0.011 0.000 1.205 346 I HN 0.210 nan 8.210 nan 0.000 0.448 347 G N 0.339 109.136 108.800 -0.006 0.000 2.201 347 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.212 347 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.212 347 G C 0.348 175.233 174.900 -0.024 0.000 0.994 347 G CA 0.256 45.348 45.100 -0.014 0.000 0.644 347 G HN 0.924 nan 8.290 nan 0.000 0.508 348 S N -1.514 114.171 115.700 -0.025 0.000 2.550 348 S HA 0.671 5.139 4.470 -0.003 0.000 0.270 348 S C 0.830 175.412 174.600 -0.031 0.000 1.145 348 S CA 0.196 58.376 58.200 -0.034 0.000 0.852 348 S CB 1.835 65.024 63.200 -0.019 0.000 1.119 348 S HN 0.840 nan 8.310 nan 0.000 0.465 349 V N 1.947 121.835 119.914 -0.043 0.000 2.295 349 V HA -0.138 3.980 4.120 -0.003 0.000 0.246 349 V C 2.749 178.854 176.094 0.018 0.000 1.049 349 V CA 2.658 64.956 62.300 -0.004 0.000 1.024 349 V CB -1.418 30.412 31.823 0.010 0.000 0.648 349 V HN 1.031 nan 8.190 nan 0.000 0.447 350 T N -0.184 114.373 114.554 0.004 0.000 2.665 350 T HA -0.256 4.093 4.350 -0.003 0.000 0.268 350 T C 1.817 176.516 174.700 -0.001 0.000 1.035 350 T CA 2.013 64.113 62.100 -0.000 0.000 1.151 350 T CB -0.284 68.580 68.868 -0.006 0.000 0.862 350 T HN 0.606 nan 8.240 nan 0.000 0.438 351 E N 0.721 120.919 120.200 -0.003 0.000 2.150 351 E HA -0.003 4.346 4.350 -0.003 0.000 0.193 351 E C 2.496 179.099 176.600 0.005 0.000 0.985 351 E CA 0.833 57.231 56.400 -0.004 0.000 0.814 351 E CB -0.181 29.516 29.700 -0.006 0.000 0.752 351 E HN 0.478 nan 8.360 nan 0.000 0.466 352 A N 0.975 123.804 122.820 0.015 0.000 1.898 352 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 352 A C 2.031 179.633 177.584 0.031 0.000 1.181 352 A CA 1.062 53.117 52.037 0.030 0.000 0.620 352 A CB -0.320 18.708 19.000 0.047 0.000 0.819 352 A HN 0.082 nan 8.150 nan 0.000 0.442 353 I N 0.342 120.929 120.570 0.027 0.000 2.226 353 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 353 I C 2.575 178.693 176.117 0.001 0.000 1.100 353 I CA 1.362 62.672 61.300 0.017 0.000 1.374 353 I CB -1.125 36.879 38.000 0.008 0.000 1.057 353 I HN 0.412 nan 8.210 nan 0.000 0.413 354 Q N 0.166 119.962 119.800 -0.006 0.000 2.084 354 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 354 Q C 2.415 178.402 176.000 -0.022 0.000 0.978 354 Q CA 1.799 57.591 55.803 -0.019 0.000 0.844 354 Q CB -0.390 28.335 28.738 -0.022 0.000 0.898 354 Q HN 0.572 nan 8.270 nan 0.000 0.426 355 A N 0.481 123.295 122.820 -0.010 0.000 1.902 355 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 355 A C 2.327 179.912 177.584 0.001 0.000 1.181 355 A CA 1.423 53.455 52.037 -0.008 0.000 0.623 355 A CB -1.246 17.762 19.000 0.015 0.000 0.818 355 A HN 0.592 nan 8.150 nan 0.000 0.443 356 C N -0.085 119.226 119.300 0.017 0.000 2.436 356 C HA -0.109 4.349 4.460 -0.003 0.000 0.277 356 C C 2.660 177.654 174.990 0.007 0.000 1.241 356 C CA 1.719 60.755 59.018 0.029 0.000 1.721 356 C CB -1.194 26.564 27.740 0.030 0.000 2.043 356 C HN 0.628 nan 8.230 nan 0.000 0.472 357 K N -0.003 120.391 120.400 -0.012 0.000 2.103 357 K HA -0.169 4.149 4.320 -0.003 0.000 0.207 357 K C 1.835 178.402 176.600 -0.054 0.000 1.048 357 K CA 1.515 57.786 56.287 -0.027 0.000 0.930 357 K CB -0.458 32.024 32.500 -0.030 0.000 0.716 357 K HN 0.496 nan 8.250 nan 0.000 0.444 358 L N 1.082 122.260 121.223 -0.075 0.000 2.046 358 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 358 L C 2.199 178.947 176.870 -0.204 0.000 1.077 358 L CA 1.873 56.632 54.840 -0.134 0.000 0.747 358 L CB -0.634 41.339 42.059 -0.143 0.000 0.896 358 L HN 0.124 nan 8.230 nan 0.000 0.432 359 A N -1.176 121.550 122.820 -0.157 0.000 1.877 359 A HA -0.253 4.065 4.320 -0.003 0.000 0.216 359 A C 2.203 179.762 177.584 -0.042 0.000 1.186 359 A CA 1.798 53.744 52.037 -0.151 0.000 0.620 359 A CB -0.645 18.451 19.000 0.161 0.000 0.822 359 A HN 0.636 nan 8.150 nan 0.000 0.443 360 Q N -0.503 119.302 119.800 0.007 0.000 2.096 360 Q HA -0.218 4.121 4.340 -0.003 0.000 0.204 360 Q C 1.865 177.855 176.000 -0.017 0.000 0.982 360 Q CA 1.768 57.584 55.803 0.020 0.000 0.850 360 Q CB -0.222 28.524 28.738 0.012 0.000 0.901 360 Q HN 0.769 nan 8.270 nan 0.000 0.422 361 E N 0.190 120.355 120.200 -0.057 0.000 2.338 361 E HA -0.088 4.260 4.350 -0.003 0.000 0.197 361 E C 0.848 177.395 176.600 -0.088 0.000 1.007 361 E CA 0.350 56.710 56.400 -0.066 0.000 0.849 361 E CB 0.107 29.761 29.700 -0.077 0.000 0.774 361 E HN 0.282 nan 8.360 nan 0.000 0.506 362 N N -0.380 118.237 118.700 -0.139 0.000 2.235 362 N HA 0.044 4.782 4.740 -0.003 0.000 0.209 362 N C 0.629 176.117 175.510 -0.036 0.000 1.122 362 N CA 0.650 53.596 53.050 -0.173 0.000 0.845 362 N CB 1.506 39.741 38.487 -0.421 0.000 1.004 362 N HN 0.226 nan 8.380 nan 0.000 0.499 363 G N 0.347 109.169 108.800 0.036 0.000 2.162 363 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.260 363 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.260 363 G C -0.302 174.750 174.900 0.254 0.000 0.976 363 G CA -0.148 45.021 45.100 0.116 0.000 0.655 363 G HN 0.223 nan 8.290 nan 0.000 0.533 364 W N 0.833 122.123 121.300 -0.016 0.000 2.237 364 W HA 0.633 5.292 4.660 -0.003 0.000 0.335 364 W C 1.033 177.540 176.519 -0.020 0.000 1.230 364 W CA -0.152 57.186 57.345 -0.012 0.000 1.253 364 W CB 0.643 30.102 29.460 -0.002 0.000 1.129 364 W HN 0.415 nan 8.180 nan 0.000 0.590 365 G N 0.408 109.302 108.800 0.157 0.000 2.547 365 G HA2 0.551 4.509 3.960 -0.003 0.000 0.291 365 G HA3 0.551 4.509 3.960 -0.003 0.000 0.291 365 G C -1.541 173.430 174.900 0.118 0.000 1.211 365 G CA -0.562 44.581 45.100 0.072 0.000 0.950 365 G HN 0.285 nan 8.290 nan 0.000 0.504 366 V N 0.854 120.820 119.914 0.088 0.000 2.668 366 V HA 0.450 4.568 4.120 -0.003 0.000 0.304 366 V C -0.357 175.780 176.094 0.072 0.000 1.071 366 V CA -0.525 61.832 62.300 0.095 0.000 0.894 366 V CB 1.802 33.680 31.823 0.092 0.000 1.008 366 V HN 0.838 nan 8.190 nan 0.000 0.425 367 M N 5.502 125.143 119.600 0.069 0.000 2.125 367 M HA 0.606 5.085 4.480 -0.003 0.000 0.321 367 M C -1.085 175.244 176.300 0.048 0.000 0.983 367 M CA -0.441 54.893 55.300 0.056 0.000 0.934 367 M CB 1.493 34.125 32.600 0.054 0.000 1.542 367 M HN 0.479 nan 8.290 nan 0.000 0.424 368 V N 3.430 123.364 119.914 0.033 0.000 2.843 368 V HA 0.337 4.455 4.120 -0.003 0.000 0.305 368 V C 0.197 176.311 176.094 0.033 0.000 1.065 368 V CA 0.073 62.393 62.300 0.033 0.000 1.116 368 V CB 1.429 33.259 31.823 0.013 0.000 0.968 368 V HN 0.918 nan 8.190 nan 0.000 0.487 369 S N 1.604 117.342 115.700 0.064 0.000 2.546 369 S HA 0.544 5.013 4.470 -0.003 0.000 0.274 369 S C -0.587 174.120 174.600 0.177 0.000 1.121 369 S CA -0.818 57.452 58.200 0.117 0.000 0.887 369 S CB 1.173 64.460 63.200 0.145 0.000 1.094 369 S HN 0.983 nan 8.310 nan 0.000 0.474 370 H N 1.676 120.739 119.070 -0.011 0.000 2.417 370 H HA 0.759 5.314 4.556 -0.003 0.000 0.325 370 H C -0.137 175.189 175.328 -0.002 0.000 1.549 370 H CA -1.160 54.878 56.048 -0.017 0.000 1.476 370 H CB 0.460 30.196 29.762 -0.044 0.000 1.732 370 H HN 0.284 nan 8.280 nan 0.000 0.695 371 R N -0.290 120.116 120.500 -0.156 0.000 2.873 371 R HA 0.133 4.471 4.340 -0.003 0.000 0.264 371 R C 1.154 177.181 176.300 -0.454 0.000 1.026 371 R CA -0.313 55.640 56.100 -0.246 0.000 1.002 371 R CB 1.483 31.719 30.300 -0.107 0.000 1.174 371 R HN 0.934 nan 8.270 nan 0.000 0.488 372 S N -0.587 114.874 115.700 -0.398 0.000 2.400 372 S HA -0.067 4.402 4.470 -0.003 0.000 0.232 372 S C 1.057 175.477 174.600 -0.300 0.000 1.025 372 S CA 0.853 58.754 58.200 -0.499 0.000 0.993 372 S CB -0.131 62.643 63.200 -0.710 0.000 0.808 372 S HN 0.675 nan 8.310 nan 0.000 0.478 373 G N 1.593 110.276 108.800 -0.195 0.000 2.428 373 G HA2 0.548 4.507 3.960 -0.003 0.000 0.320 373 G HA3 0.548 4.507 3.960 -0.003 0.000 0.320 373 G C -0.481 174.366 174.900 -0.088 0.000 1.098 373 G CA -0.451 44.579 45.100 -0.116 0.000 0.984 373 G HN 0.121 nan 8.290 nan 0.000 0.444 374 E N 0.393 120.556 120.200 -0.061 0.000 2.334 374 E HA 0.688 5.037 4.350 -0.003 0.000 0.256 374 E C 0.396 176.988 176.600 -0.014 0.000 0.958 374 E CA -0.433 55.952 56.400 -0.025 0.000 0.821 374 E CB 2.191 31.899 29.700 0.013 0.000 1.269 374 E HN 0.579 nan 8.360 nan 0.000 0.413 375 T N -2.936 111.618 114.554 -0.001 0.000 2.693 375 T HA 0.238 4.586 4.350 -0.003 0.000 0.278 375 T C 0.677 175.383 174.700 0.011 0.000 0.994 375 T CA -0.629 61.471 62.100 0.000 0.000 1.033 375 T CB 0.844 69.709 68.868 -0.005 0.000 1.342 375 T HN 0.403 nan 8.240 nan 0.000 0.538 376 E N 0.312 120.520 120.200 0.013 0.000 2.511 376 E HA -0.021 4.327 4.350 -0.003 0.000 0.196 376 E C 0.133 176.748 176.600 0.025 0.000 1.066 376 E CA -0.059 56.352 56.400 0.019 0.000 0.871 376 E CB -0.247 29.465 29.700 0.019 0.000 0.863 376 E HN 0.713 nan 8.360 nan 0.000 0.520 377 D N 2.006 122.423 120.400 0.029 0.000 2.399 377 D HA -0.025 4.613 4.640 -0.003 0.000 0.241 377 D C 0.322 176.657 176.300 0.058 0.000 1.133 377 D CA 0.836 54.867 54.000 0.051 0.000 0.890 377 D CB 1.131 41.962 40.800 0.051 0.000 1.201 377 D HN 0.128 nan 8.370 nan 0.000 0.432 378 T N 0.718 115.320 114.554 0.079 0.000 3.231 378 T HA 0.031 4.379 4.350 -0.003 0.000 0.292 378 T C 1.499 176.244 174.700 0.076 0.000 1.001 378 T CA -0.576 61.553 62.100 0.049 0.000 0.920 378 T CB -0.544 68.333 68.868 0.016 0.000 1.140 378 T HN 0.378 nan 8.240 nan 0.000 0.525 379 F N 3.430 123.377 119.950 -0.005 0.000 2.115 379 F HA -0.133 4.393 4.527 -0.003 0.000 0.300 379 F C 1.813 177.609 175.800 -0.007 0.000 1.092 379 F CA 2.050 60.052 58.000 0.003 0.000 1.245 379 F CB -0.288 38.716 39.000 0.008 0.000 0.995 379 F HN 0.387 nan 8.300 nan 0.000 0.481 380 I N -1.297 119.369 120.570 0.161 0.000 2.567 380 I HA -0.099 4.069 4.170 -0.003 0.000 0.257 380 I C 2.275 178.333 176.117 -0.099 0.000 1.184 380 I CA 1.235 62.564 61.300 0.048 0.000 1.451 380 I CB -1.237 36.807 38.000 0.072 0.000 1.089 380 I HN 0.131 nan 8.210 nan 0.000 0.441 381 A N 2.059 124.804 122.820 -0.126 0.000 1.858 381 A HA -0.226 4.092 4.320 -0.003 0.000 0.216 381 A C 1.823 179.295 177.584 -0.186 0.000 1.190 381 A CA 2.323 54.259 52.037 -0.168 0.000 0.617 381 A CB -0.983 17.925 19.000 -0.153 0.000 0.827 381 A HN 0.502 nan 8.150 nan 0.000 0.443 382 D N -0.722 119.557 120.400 -0.202 0.000 2.178 382 D HA -0.089 4.549 4.640 -0.003 0.000 0.202 382 D C 1.748 177.912 176.300 -0.227 0.000 0.974 382 D CA 0.950 54.849 54.000 -0.168 0.000 0.841 382 D CB -0.135 40.556 40.800 -0.182 0.000 0.953 382 D HN 0.330 nan 8.370 nan 0.000 0.478 383 L N 0.320 121.330 121.223 -0.355 0.000 1.994 383 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 383 L C 2.165 178.971 176.870 -0.107 0.000 1.071 383 L CA 1.341 56.034 54.840 -0.246 0.000 0.745 383 L CB -0.714 41.260 42.059 -0.143 0.000 0.892 383 L HN 0.023 nan 8.230 nan 0.000 0.431 384 V N -1.181 118.675 119.914 -0.096 0.000 2.490 384 V HA -0.228 3.890 4.120 -0.003 0.000 0.250 384 V C 2.352 178.401 176.094 -0.075 0.000 1.061 384 V CA 1.906 64.165 62.300 -0.067 0.000 1.064 384 V CB -0.026 31.754 31.823 -0.070 0.000 0.670 384 V HN 0.352 nan 8.190 nan 0.000 0.461 385 V N 0.600 120.448 119.914 -0.109 0.000 2.323 385 V HA -0.050 4.068 4.120 -0.003 0.000 0.244 385 V C 2.729 178.794 176.094 -0.048 0.000 1.041 385 V CA 1.958 64.189 62.300 -0.115 0.000 1.025 385 V CB -1.360 30.333 31.823 -0.217 0.000 0.656 385 V HN 0.609 nan 8.190 nan 0.000 0.451 386 G N -0.193 108.598 108.800 -0.015 0.000 2.422 386 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.218 386 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.218 386 G C 1.444 176.339 174.900 -0.010 0.000 1.146 386 G CA 0.652 45.760 45.100 0.013 0.000 0.769 386 G HN 0.494 nan 8.290 nan 0.000 0.547 387 L N 0.015 121.225 121.223 -0.021 0.000 2.591 387 L HA 0.150 4.489 4.340 -0.003 0.000 0.228 387 L C 1.001 177.866 176.870 -0.009 0.000 1.133 387 L CA -0.567 54.266 54.840 -0.011 0.000 0.880 387 L CB -0.186 41.871 42.059 -0.003 0.000 1.033 387 L HN 0.177 nan 8.230 nan 0.000 0.450 388 C N 0.938 120.229 119.300 -0.016 0.000 3.989 388 C HA -0.202 4.256 4.460 -0.003 0.000 0.297 388 C C 2.319 177.303 174.990 -0.010 0.000 1.435 388 C CA 0.967 59.975 59.018 -0.016 0.000 2.040 388 C CB -2.856 24.878 27.740 -0.010 0.000 1.308 388 C HN 0.744 nan 8.230 nan 0.000 0.704 389 T N -2.740 111.811 114.554 -0.005 0.000 2.951 389 T HA 0.265 4.613 4.350 -0.003 0.000 0.268 389 T C 1.859 176.565 174.700 0.011 0.000 1.073 389 T CA 1.969 64.075 62.100 0.010 0.000 1.134 389 T CB -0.087 68.794 68.868 0.022 0.000 0.884 389 T HN 2.246 nan 8.240 nan 0.000 0.479 390 G N 1.286 110.086 108.800 -0.001 0.000 2.176 390 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.253 390 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.253 390 G C -0.106 174.815 174.900 0.035 0.000 0.979 390 G CA 0.331 45.429 45.100 -0.003 0.000 0.641 390 G HN 1.105 nan 8.290 nan 0.000 0.530 391 Q N -1.153 118.674 119.800 0.045 0.000 2.352 391 Q HA 0.796 5.134 4.340 -0.003 0.000 0.270 391 Q C -1.152 174.860 176.000 0.020 0.000 1.006 391 Q CA -1.107 54.725 55.803 0.050 0.000 0.880 391 Q CB 2.302 31.120 28.738 0.134 0.000 1.392 391 Q HN 0.783 nan 8.270 nan 0.000 0.401 392 I N 1.339 121.905 120.570 -0.006 0.000 2.827 392 I HA 0.545 4.713 4.170 -0.003 0.000 0.298 392 I C -2.026 174.043 176.117 -0.080 0.000 1.235 392 I CA -0.765 60.516 61.300 -0.032 0.000 1.021 392 I CB 2.463 40.438 38.000 -0.040 0.000 1.259 392 I HN 0.818 nan 8.210 nan 0.000 0.427 393 K N 3.671 124.006 120.400 -0.108 0.000 2.463 393 K HA 0.521 4.839 4.320 -0.003 0.000 0.255 393 K C -0.944 175.389 176.600 -0.445 0.000 0.942 393 K CA -0.572 55.611 56.287 -0.174 0.000 0.814 393 K CB 1.993 34.455 32.500 -0.063 0.000 1.122 393 K HN 0.478 nan 8.250 nan 0.000 0.425 394 T N 1.758 115.935 114.554 -0.627 0.000 3.714 394 T HA 0.399 4.748 4.350 -0.003 0.000 0.309 394 T C -0.079 174.165 174.700 -0.761 0.000 0.958 394 T CA 0.393 61.785 62.100 -1.179 0.000 1.010 394 T CB -0.349 68.089 68.868 -0.717 0.000 1.202 394 T HN 1.197 nan 8.240 nan 0.000 0.476 395 G N 0.995 109.591 108.800 -0.341 0.000 2.541 395 G HA2 0.394 4.352 3.960 -0.003 0.000 0.686 395 G HA3 0.394 4.352 3.960 -0.003 0.000 0.686 395 G C -0.161 174.932 174.900 0.321 0.000 1.286 395 G CA -0.381 44.828 45.100 0.181 0.000 0.894 395 G HN 0.837 nan 8.290 nan 0.000 0.575 396 A N 0.378 123.301 122.820 0.172 0.000 2.296 396 A HA 0.803 5.121 4.320 -0.003 0.000 0.264 396 A C -1.202 176.313 177.584 -0.116 0.000 1.097 396 A CA -0.439 51.586 52.037 -0.020 0.000 0.811 396 A CB 0.408 19.272 19.000 -0.225 0.000 1.072 396 A HN 0.824 nan 8.150 nan 0.000 0.495 397 P HA 0.208 nan 4.420 nan 0.000 0.226 397 P C -0.673 176.317 177.300 -0.516 0.000 1.758 397 P CA 0.195 62.991 63.100 -0.507 0.000 0.896 397 P CB -0.557 30.640 31.700 -0.838 0.000 1.784 398 C N 1.413 120.491 119.300 -0.370 0.000 2.782 398 C HA 0.617 5.075 4.460 -0.003 0.000 0.328 398 C C -0.785 174.167 174.990 -0.064 0.000 1.145 398 C CA -0.206 58.670 59.018 -0.237 0.000 1.358 398 C CB 0.441 27.983 27.740 -0.329 0.000 1.841 398 C HN 0.530 nan 8.230 nan 0.000 0.477 399 R N 3.975 124.471 120.500 -0.007 0.000 1.124 399 R HA -0.094 4.244 4.340 -0.003 0.000 0.425 399 R C 0.584 176.905 176.300 0.035 0.000 1.336 399 R CA 0.589 56.702 56.100 0.022 0.000 0.984 399 R CB -1.329 28.985 30.300 0.022 0.000 3.079 399 R HN 0.893 nan 8.270 nan 0.000 0.509 400 S N 1.667 117.390 115.700 0.037 0.000 2.547 400 S HA -0.125 4.343 4.470 -0.003 0.000 0.235 400 S C 1.615 176.237 174.600 0.036 0.000 0.980 400 S CA 1.165 59.391 58.200 0.043 0.000 0.941 400 S CB -0.053 63.171 63.200 0.039 0.000 0.763 400 S HN 0.685 nan 8.310 nan 0.000 0.532 401 E N 1.348 121.567 120.200 0.032 0.000 2.418 401 E HA -0.088 4.260 4.350 -0.003 0.000 0.197 401 E C 1.380 177.993 176.600 0.022 0.000 1.026 401 E CA 0.515 56.931 56.400 0.026 0.000 0.862 401 E CB 0.001 29.715 29.700 0.024 0.000 0.799 401 E HN 0.329 nan 8.360 nan 0.000 0.518 402 R N 0.332 120.855 120.500 0.037 0.000 2.072 402 R HA 0.178 4.517 4.340 -0.003 0.000 0.214 402 R C 2.452 178.766 176.300 0.022 0.000 1.168 402 R CA 0.114 56.225 56.100 0.019 0.000 1.020 402 R CB -0.941 29.434 30.300 0.126 0.000 0.914 402 R HN 0.151 nan 8.270 nan 0.000 0.449 403 L N 1.651 122.961 121.223 0.145 0.000 2.127 403 L HA -0.062 4.276 4.340 -0.003 0.000 0.211 403 L C 2.411 179.352 176.870 0.119 0.000 1.089 403 L CA 1.827 56.793 54.840 0.211 0.000 0.757 403 L CB -1.674 40.468 42.059 0.139 0.000 0.899 403 L HN 0.162 nan 8.230 nan 0.000 0.434 404 A N -0.224 122.624 122.820 0.047 0.000 1.940 404 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 404 A C 2.389 179.969 177.584 -0.007 0.000 1.176 404 A CA 1.883 53.935 52.037 0.026 0.000 0.631 404 A CB -0.317 18.693 19.000 0.016 0.000 0.814 404 A HN 0.275 nan 8.150 nan 0.000 0.446 405 K N -1.236 119.109 120.400 -0.092 0.000 2.062 405 K HA 0.003 4.321 4.320 -0.003 0.000 0.205 405 K C 1.690 178.218 176.600 -0.120 0.000 1.051 405 K CA 1.358 57.544 56.287 -0.169 0.000 0.941 405 K CB -0.540 31.766 32.500 -0.324 0.000 0.719 405 K HN 0.564 nan 8.250 nan 0.000 0.440 406 Y N 1.546 121.900 120.300 0.089 0.000 2.224 406 Y HA -0.150 4.398 4.550 -0.003 0.000 0.289 406 Y C 1.847 177.857 175.900 0.182 0.000 1.146 406 Y CA 0.966 59.194 58.100 0.214 0.000 1.182 406 Y CB -0.572 38.051 38.460 0.271 0.000 0.983 406 Y HN 0.125 nan 8.280 nan 0.000 0.524 407 N N 0.024 118.870 118.700 0.243 0.000 2.120 407 N HA -0.187 4.551 4.740 -0.003 0.000 0.188 407 N C 1.900 177.462 175.510 0.087 0.000 1.024 407 N CA 1.372 54.516 53.050 0.156 0.000 0.852 407 N CB -0.494 38.057 38.487 0.107 0.000 1.003 407 N HN 0.373 nan 8.380 nan 0.000 0.424 408 Q N 1.020 120.842 119.800 0.037 0.000 2.124 408 Q HA 0.045 4.383 4.340 -0.003 0.000 0.202 408 Q C 1.995 177.947 176.000 -0.080 0.000 0.977 408 Q CA 1.064 56.859 55.803 -0.012 0.000 0.850 408 Q CB -0.341 28.380 28.738 -0.028 0.000 0.901 408 Q HN 0.368 nan 8.270 nan 0.000 0.429 409 L N -0.644 120.486 121.223 -0.154 0.000 2.083 409 L HA -0.148 4.190 4.340 -0.003 0.000 0.209 409 L C 2.471 179.150 176.870 -0.318 0.000 1.083 409 L CA 1.187 55.768 54.840 -0.431 0.000 0.752 409 L CB -0.360 41.115 42.059 -0.974 0.000 0.899 409 L HN 0.361 nan 8.230 nan 0.000 0.433 410 M N -0.982 118.607 119.600 -0.020 0.000 2.175 410 M HA -0.183 4.296 4.480 -0.003 0.000 0.264 410 M C 2.393 178.706 176.300 0.021 0.000 1.063 410 M CA 1.614 56.979 55.300 0.108 0.000 1.119 410 M CB -0.344 32.369 32.600 0.188 0.000 1.377 410 M HN 0.173 nan 8.290 nan 0.000 0.415 411 R N 0.307 120.808 120.500 0.003 0.000 2.092 411 R HA -0.035 4.303 4.340 -0.003 0.000 0.231 411 R C 2.027 178.314 176.300 -0.021 0.000 1.119 411 R CA 1.140 57.244 56.100 0.007 0.000 0.970 411 R CB -0.423 29.890 30.300 0.023 0.000 0.864 411 R HN 0.380 nan 8.270 nan 0.000 0.440 412 I N 0.727 121.240 120.570 -0.094 0.000 2.179 412 I HA -0.258 3.911 4.170 -0.003 0.000 0.242 412 I C 2.607 178.591 176.117 -0.221 0.000 1.088 412 I CA 1.334 62.507 61.300 -0.212 0.000 1.357 412 I CB -0.303 37.462 38.000 -0.392 0.000 1.051 412 I HN 0.245 nan 8.210 nan 0.000 0.409 413 E N 1.176 121.278 120.200 -0.163 0.000 2.085 413 E HA -0.309 4.040 4.350 -0.003 0.000 0.194 413 E C 2.148 178.725 176.600 -0.038 0.000 0.994 413 E CA 1.561 57.908 56.400 -0.088 0.000 0.801 413 E CB -0.049 29.645 29.700 -0.009 0.000 0.743 413 E HN 0.464 nan 8.360 nan 0.000 0.453 414 E N 0.459 120.651 120.200 -0.015 0.000 2.077 414 E HA -0.277 4.071 4.350 -0.003 0.000 0.193 414 E C 2.050 178.660 176.600 0.015 0.000 0.989 414 E CA 1.425 57.830 56.400 0.008 0.000 0.800 414 E CB -0.080 29.631 29.700 0.019 0.000 0.746 414 E HN 0.333 nan 8.360 nan 0.000 0.452 415 E N 0.084 120.297 120.200 0.021 0.000 2.106 415 E HA -0.154 4.195 4.350 -0.003 0.000 0.192 415 E C 2.211 178.849 176.600 0.063 0.000 0.984 415 E CA 0.672 57.109 56.400 0.062 0.000 0.806 415 E CB 0.036 29.815 29.700 0.131 0.000 0.750 415 E HN 0.329 nan 8.360 nan 0.000 0.458 416 L N -0.247 120.983 121.223 0.013 0.000 2.240 416 L HA 0.071 4.410 4.340 -0.003 0.000 0.211 416 L C 1.747 178.627 176.870 0.018 0.000 1.106 416 L CA 0.451 55.298 54.840 0.012 0.000 0.793 416 L CB -0.577 41.439 42.059 -0.072 0.000 0.927 416 L HN 0.405 nan 8.230 nan 0.000 0.446 417 G N 0.842 109.649 108.800 0.012 0.000 2.660 417 G HA2 -0.515 3.444 3.960 -0.003 0.000 0.321 417 G HA3 -0.515 3.444 3.960 -0.003 0.000 0.321 417 G C 0.532 175.444 174.900 0.020 0.000 1.246 417 G CA 0.830 45.941 45.100 0.018 0.000 1.000 417 G HN 0.392 nan 8.290 nan 0.000 0.550 418 D N 1.051 121.465 120.400 0.024 0.000 2.336 418 D HA 0.191 4.829 4.640 -0.003 0.000 0.229 418 D C 2.050 178.366 176.300 0.027 0.000 1.061 418 D CA 0.975 54.991 54.000 0.026 0.000 0.875 418 D CB -0.007 40.807 40.800 0.025 0.000 0.904 418 D HN 0.364 nan 8.370 nan 0.000 0.525 419 E N -0.191 120.025 120.200 0.026 0.000 2.385 419 E HA 0.184 4.533 4.350 -0.003 0.000 0.194 419 E C 0.375 176.989 176.600 0.023 0.000 1.013 419 E CA 0.124 56.541 56.400 0.028 0.000 0.866 419 E CB 0.550 30.273 29.700 0.039 0.000 0.832 419 E HN 0.284 nan 8.360 nan 0.000 0.500 420 A N 0.975 123.805 122.820 0.015 0.000 2.384 420 A HA 0.735 5.053 4.320 -0.003 0.000 0.312 420 A C -0.362 177.247 177.584 0.042 0.000 1.113 420 A CA -0.632 51.412 52.037 0.011 0.000 0.779 420 A CB 1.497 20.478 19.000 -0.031 0.000 1.307 420 A HN -0.065 nan 8.150 nan 0.000 0.436 421 R N -0.080 120.454 120.500 0.057 0.000 2.803 421 R HA 0.478 4.816 4.340 -0.003 0.000 0.276 421 R C -1.454 174.944 176.300 0.162 0.000 0.978 421 R CA -0.598 55.562 56.100 0.101 0.000 0.939 421 R CB 1.934 32.277 30.300 0.072 0.000 1.179 421 R HN 0.635 nan 8.270 nan 0.000 0.472 422 F N 1.328 121.303 119.950 0.041 0.000 2.412 422 F HA 0.275 4.800 4.527 -0.003 0.000 0.348 422 F C 1.011 176.849 175.800 0.063 0.000 1.102 422 F CA -0.339 57.698 58.000 0.062 0.000 1.196 422 F CB 1.215 40.254 39.000 0.063 0.000 1.144 422 F HN 0.736 nan 8.300 nan 0.000 0.541 423 A N 4.937 127.414 122.820 -0.572 0.000 1.933 423 A HA 0.205 4.523 4.320 -0.003 0.000 0.218 423 A C 1.947 179.272 177.584 -0.431 0.000 1.175 423 A CA 1.403 53.189 52.037 -0.419 0.000 0.628 423 A CB -1.602 17.215 19.000 -0.306 0.000 0.814 423 A HN 1.645 nan 8.150 nan 0.000 0.444 424 G N -0.887 107.358 108.800 -0.925 0.000 2.652 424 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.318 424 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.318 424 G C 0.713 175.545 174.900 -0.112 0.000 1.295 424 G CA 0.662 45.548 45.100 -0.356 0.000 0.999 424 G HN 0.639 nan 8.290 nan 0.000 0.548 425 H N 1.820 120.944 119.070 0.090 0.000 2.567 425 H HA 0.022 4.576 4.556 -0.003 0.000 0.276 425 H C 1.543 176.923 175.328 0.088 0.000 1.016 425 H CA 1.117 57.270 56.048 0.176 0.000 1.186 425 H CB 0.009 29.837 29.762 0.110 0.000 1.351 425 H HN 0.286 nan 8.280 nan 0.000 0.605 426 N N 1.113 119.865 118.700 0.086 0.000 2.320 426 N HA -0.016 4.722 4.740 -0.003 0.000 0.237 426 N C 1.078 176.515 175.510 -0.122 0.000 1.129 426 N CA -0.140 52.874 53.050 -0.060 0.000 0.854 426 N CB -0.116 38.350 38.487 -0.034 0.000 1.083 426 N HN 0.348 nan 8.380 nan 0.000 0.504 427 F N 0.655 120.535 119.950 -0.117 0.000 2.250 427 F HA -0.003 4.522 4.527 -0.003 0.000 0.301 427 F C 2.018 177.775 175.800 -0.071 0.000 1.077 427 F CA 0.701 58.624 58.000 -0.129 0.000 1.348 427 F CB -0.370 38.541 39.000 -0.149 0.000 1.040 427 F HN -0.112 nan 8.300 nan 0.000 0.509 428 R N 0.175 120.201 120.500 -0.790 0.000 2.090 428 R HA -0.040 4.298 4.340 -0.003 0.000 0.228 428 R C 0.090 176.265 176.300 -0.208 0.000 1.110 428 R CA 1.331 57.144 56.100 -0.479 0.000 0.973 428 R CB -0.408 29.547 30.300 -0.576 0.000 0.869 428 R HN 0.305 nan 8.270 nan 0.000 0.440 429 N N -0.321 118.266 118.700 -0.188 0.000 2.710 429 N HA 0.111 4.850 4.740 -0.003 0.000 0.244 429 N C -2.324 173.143 175.510 -0.073 0.000 1.321 429 N CA -1.339 51.655 53.050 -0.094 0.000 0.758 429 N CB 1.436 39.878 38.487 -0.075 0.000 1.284 429 N HN -0.182 nan 8.380 nan 0.000 0.530 430 P HA -0.031 nan 4.420 nan 0.000 0.241 430 P C 0.785 178.070 177.300 -0.025 0.000 1.191 430 P CA 0.474 63.549 63.100 -0.042 0.000 0.771 430 P CB 0.206 31.881 31.700 -0.041 0.000 0.929 431 S N -0.698 114.989 115.700 -0.021 0.000 2.493 431 S HA -0.074 4.395 4.470 -0.003 0.000 0.243 431 S C 1.764 176.358 174.600 -0.010 0.000 0.991 431 S CA 0.851 59.044 58.200 -0.013 0.000 0.957 431 S CB -1.498 61.695 63.200 -0.011 0.000 0.756 431 S HN 0.009 nan 8.310 nan 0.000 0.521 432 V N 1.292 121.198 119.914 -0.014 0.000 2.951 432 V HA 0.124 4.242 4.120 -0.003 0.000 0.255 432 V C 2.213 178.306 176.094 -0.002 0.000 1.088 432 V CA 0.879 63.174 62.300 -0.009 0.000 1.109 432 V CB -0.659 31.156 31.823 -0.013 0.000 0.724 432 V HN 0.493 nan 8.190 nan 0.000 0.471 433 L N -0.275 120.948 121.223 -0.001 0.000 2.291 433 L HA -0.002 4.336 4.340 -0.003 0.000 0.214 433 L C 1.951 178.828 176.870 0.012 0.000 1.120 433 L CA 0.806 55.652 54.840 0.009 0.000 0.799 433 L CB -1.295 40.770 42.059 0.010 0.000 0.925 433 L HN 0.686 nan 8.230 nan 0.000 0.446 434 H N 0.000 119.075 119.070 0.008 0.000 2.539 434 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 434 H CA 0.000 56.054 56.048 0.010 0.000 1.023 434 H CB 0.000 29.766 29.762 0.006 0.000 1.292 434 H HN 0.000 nan 8.280 nan 0.000 0.496