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 1fxh_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNMWVIGKSK AQDAKAIMVN GPQFGWYAPA YTYGIGLHGA GYDVTGNTPF DATA SEQUENCE AYPGLVFGHN GVISWGSTAG FGDDVDIFAE RLSAEKPGYY LHNGKWVKML DATA SEQUENCE SREETITVKN GQAETFTVWR TVHGNILQTD QTTQTAYAKS RAWDGKELAS DATA SEQUENCE LLAWTHQMKA KNWQEWTQQA AKQALTINWY YADVNGNIGY VHTGAYPDRQ DATA SEQUENCE SGHDPRLPVP GTGKWDWKGL LPFEMNPKVY NPQSGYIANW ANSPQKDYPA DATA SEQUENCE SDLFAFLWGG ADRVTEIDRL LEQKPRLTAD QAWDVIRQTS RQDLNLRLFL DATA SEQUENCE PTLQAATSGL TQSDPRRQLV ETLTRWDGIN LLNDDGKTWQ QPGSAILNVW DATA SEQUENCE LTSMLKRTVV AAVPMPFDKW YSASGYETTQ DGPTGSLNIS VGAKILYEAV DATA SEQUENCE QGDKSPIPQA VDLFAGKPQQ EVVLAALEDT WETLSKRYGN NVSNWKTPAM DATA SEQUENCE ALTFRANNFF GVPQAAAEET RHQAEYQNRG TENDMIVFSP TTSDRPVLAW DATA SEQUENCE DVVAPGQSGF IAPDGTVDKH YEDQLKMYEN FGRKSLWLTK QDVEAHKESQ DATA SEQUENCE EVLHVQR 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 0.000 174.735 174.600 0.224 0.000 1.055 1 S CA 0.000 58.307 58.200 0.178 0.000 1.107 1 S CB 0.000 63.237 63.200 0.061 0.000 0.593 2 N N 0.386 119.009 118.700 -0.128 0.000 2.469 2 N HA 0.877 5.585 4.740 -0.052 0.000 0.286 2 N C -1.145 174.177 175.510 -0.313 0.000 1.275 2 N CA -0.912 51.980 53.050 -0.264 0.000 0.790 2 N CB 1.930 39.916 38.487 -0.836 0.000 1.446 2 N HN 0.526 nan 8.380 nan 0.000 0.501 3 M N 0.501 119.941 119.600 -0.267 0.000 2.373 3 M HA 0.437 4.885 4.480 -0.052 0.000 0.290 3 M C -2.536 173.661 176.300 -0.172 0.000 1.143 3 M CA -0.349 54.654 55.300 -0.496 0.000 0.949 3 M CB 1.474 33.611 32.600 -0.773 0.000 1.756 3 M HN 0.806 nan 8.290 nan 0.000 0.494 4 W N 3.690 124.850 121.300 -0.233 0.000 2.957 4 W HA 0.827 5.455 4.660 -0.053 0.000 0.336 4 W C -2.153 174.331 176.519 -0.059 0.000 1.087 4 W CA -1.242 56.027 57.345 -0.127 0.000 1.235 4 W CB 0.707 30.080 29.460 -0.145 0.000 1.399 4 W HN 0.507 nan 8.180 nan 0.000 0.480 5 V N 4.779 124.819 119.914 0.210 0.000 2.409 5 V HA 0.453 4.542 4.120 -0.052 0.000 0.291 5 V C -0.166 176.062 176.094 0.223 0.000 1.020 5 V CA -1.037 61.368 62.300 0.175 0.000 0.848 5 V CB 1.277 33.223 31.823 0.205 0.000 0.990 5 V HN 0.618 nan 8.190 nan 0.000 0.430 6 I N 4.040 124.721 120.570 0.186 0.000 2.339 6 I HA 0.613 4.751 4.170 -0.052 0.000 0.290 6 I C 1.014 177.203 176.117 0.120 0.000 0.994 6 I CA -0.047 61.351 61.300 0.164 0.000 1.191 6 I CB 1.597 39.678 38.000 0.134 0.000 1.343 6 I HN 0.734 nan 8.210 nan 0.000 0.458 7 G N 3.894 112.753 108.800 0.099 0.000 2.535 7 G HA2 0.197 4.125 3.960 -0.052 0.000 0.303 7 G HA3 0.197 4.125 3.960 -0.052 0.000 0.303 7 G C 0.674 175.596 174.900 0.036 0.000 1.237 7 G CA -0.506 44.624 45.100 0.049 0.000 0.986 7 G HN 0.721 nan 8.290 nan 0.000 0.494 8 K N -0.655 119.752 120.400 0.011 0.000 2.127 8 K HA -0.213 4.075 4.320 -0.052 0.000 0.208 8 K C 2.557 179.164 176.600 0.012 0.000 1.047 8 K CA 2.208 58.502 56.287 0.011 0.000 0.927 8 K CB -0.238 32.258 32.500 -0.007 0.000 0.716 8 K HN 0.479 nan 8.250 nan 0.000 0.450 9 S N -0.325 115.378 115.700 0.006 0.000 2.481 9 S HA -0.042 4.397 4.470 -0.052 0.000 0.231 9 S C 1.328 175.940 174.600 0.021 0.000 0.996 9 S CA 0.773 58.978 58.200 0.008 0.000 0.942 9 S CB 0.105 63.306 63.200 0.000 0.000 0.768 9 S HN 0.314 nan 8.310 nan 0.000 0.520 10 K N 0.418 120.839 120.400 0.035 0.000 2.438 10 K HA 0.436 4.725 4.320 -0.052 0.000 0.206 10 K C 0.040 176.656 176.600 0.027 0.000 1.081 10 K CA 0.171 56.479 56.287 0.035 0.000 1.053 10 K CB 1.137 33.674 32.500 0.062 0.000 0.908 10 K HN 0.366 nan 8.250 nan 0.000 0.556 11 A N 1.623 124.464 122.820 0.034 0.000 2.331 11 A HA 0.307 4.595 4.320 -0.052 0.000 0.283 11 A C -0.543 177.055 177.584 0.023 0.000 1.142 11 A CA -0.098 51.960 52.037 0.035 0.000 0.812 11 A CB 0.743 19.774 19.000 0.051 0.000 1.074 11 A HN 0.082 nan 8.150 nan 0.000 0.497 12 Q N 1.505 121.316 119.800 0.017 0.000 2.293 12 Q HA 0.432 4.741 4.340 -0.052 0.000 0.261 12 Q C -0.723 175.287 176.000 0.016 0.000 0.960 12 Q CA 0.101 55.910 55.803 0.010 0.000 0.882 12 Q CB 0.874 29.610 28.738 -0.002 0.000 1.275 12 Q HN 0.731 nan 8.270 nan 0.000 0.445 13 D N 1.402 121.812 120.400 0.017 0.000 2.945 13 D HA -0.201 4.408 4.640 -0.052 0.000 0.225 13 D C -0.926 175.394 176.300 0.034 0.000 1.158 13 D CA 1.388 55.401 54.000 0.022 0.000 0.805 13 D CB -1.421 39.389 40.800 0.017 0.000 1.098 13 D HN 0.669 nan 8.370 nan 0.000 0.426 14 A N -1.292 121.551 122.820 0.039 0.000 2.544 14 A HA 0.523 4.811 4.320 -0.052 0.000 0.291 14 A C 0.193 177.811 177.584 0.058 0.000 1.055 14 A CA -0.570 51.500 52.037 0.054 0.000 0.651 14 A CB 0.908 19.945 19.000 0.061 0.000 1.296 14 A HN -0.094 nan 8.150 nan 0.000 0.431 15 K N -0.374 120.073 120.400 0.078 0.000 2.348 15 K HA 0.534 4.823 4.320 -0.052 0.000 0.194 15 K C 0.386 177.036 176.600 0.083 0.000 1.052 15 K CA 1.142 57.470 56.287 0.069 0.000 1.004 15 K CB 0.950 33.487 32.500 0.061 0.000 0.873 15 K HN 1.065 nan 8.250 nan 0.000 0.523 16 A N 1.220 124.118 122.820 0.131 0.000 2.589 16 A HA 0.644 4.933 4.320 -0.052 0.000 0.296 16 A C -1.559 176.113 177.584 0.146 0.000 1.062 16 A CA -0.713 51.413 52.037 0.148 0.000 0.686 16 A CB 1.175 20.286 19.000 0.185 0.000 1.282 16 A HN 0.095 nan 8.150 nan 0.000 0.404 17 I N 1.917 122.557 120.570 0.117 0.000 2.534 17 I HA 0.485 4.624 4.170 -0.052 0.000 0.288 17 I C -0.502 175.654 176.117 0.064 0.000 1.077 17 I CA -0.216 61.133 61.300 0.081 0.000 1.051 17 I CB 2.158 40.214 38.000 0.093 0.000 1.234 17 I HN 0.780 nan 8.210 nan 0.000 0.425 18 M N 7.543 127.142 119.600 -0.001 0.000 2.181 18 M HA 0.638 5.087 4.480 -0.052 0.000 0.323 18 M C -1.967 174.225 176.300 -0.181 0.000 1.004 18 M CA -0.553 54.707 55.300 -0.066 0.000 0.941 18 M CB 1.631 34.214 32.600 -0.029 0.000 1.579 18 M HN 0.357 nan 8.290 nan 0.000 0.427 19 V N 5.139 124.784 119.914 -0.448 0.000 2.483 19 V HA 0.467 4.556 4.120 -0.052 0.000 0.297 19 V C -0.797 174.719 176.094 -0.963 0.000 1.027 19 V CA -0.709 61.166 62.300 -0.708 0.000 0.855 19 V CB 1.728 32.929 31.823 -1.036 0.000 0.995 19 V HN 0.946 nan 8.190 nan 0.000 0.424 20 N N 2.685 121.012 118.700 -0.621 0.000 2.284 20 N HA 0.713 5.422 4.740 -0.052 0.000 0.300 20 N C -0.134 175.064 175.510 -0.520 0.000 1.047 20 N CA -0.406 52.336 53.050 -0.514 0.000 0.821 20 N CB 2.008 40.364 38.487 -0.218 0.000 1.337 20 N HN 0.886 nan 8.380 nan 0.000 0.482 21 G N 3.254 111.760 108.800 -0.490 0.000 4.332 21 G HA2 0.266 4.195 3.960 -0.052 0.000 0.321 21 G HA3 0.266 4.195 3.960 -0.052 0.000 0.321 21 G C -2.832 171.875 174.900 -0.323 0.000 1.439 21 G CA -0.851 44.009 45.100 -0.399 0.000 0.900 21 G HN 0.401 nan 8.290 nan 0.000 0.515 22 P HA 0.091 nan 4.420 nan 0.000 0.271 22 P C -0.611 176.332 177.300 -0.595 0.000 1.220 22 P CA 0.273 63.107 63.100 -0.443 0.000 0.768 22 P CB 1.506 32.982 31.700 -0.373 0.000 0.848 23 Q N 2.627 122.064 119.800 -0.606 0.000 2.425 23 Q HA 0.299 4.607 4.340 -0.052 0.000 0.254 23 Q C -0.402 175.212 176.000 -0.643 0.000 1.032 23 Q CA -0.313 55.180 55.803 -0.518 0.000 0.798 23 Q CB 0.628 29.262 28.738 -0.173 0.000 1.210 23 Q HN 0.465 nan 8.270 nan 0.000 0.491 24 F N 0.488 120.136 119.950 -0.504 0.000 2.678 24 F HA 0.339 4.907 4.527 0.069 0.000 0.305 24 F C 1.236 176.750 175.800 -0.477 0.000 1.090 24 F CA 0.252 57.896 58.000 -0.595 0.000 1.272 24 F CB 0.953 39.216 39.000 -1.228 0.000 1.060 24 F HN 0.701 nan 8.300 nan 0.000 0.576 25 G N -0.413 108.032 108.800 -0.592 0.000 2.631 25 G HA2 -0.174 3.755 3.960 -0.052 0.000 0.504 25 G HA3 -0.174 3.755 3.960 -0.052 0.000 0.504 25 G C -1.180 173.068 174.900 -1.087 0.000 1.306 25 G CA -1.120 43.568 45.100 -0.686 0.000 0.897 25 G HN 0.084 nan 8.290 nan 0.000 0.520 26 W N -0.342 120.442 121.300 -0.860 0.000 2.656 26 W HA 0.678 5.346 4.660 0.012 0.000 0.327 26 W C -0.915 174.988 176.519 -1.026 0.000 1.041 26 W CA -0.639 56.200 57.345 -0.842 0.000 1.229 26 W CB 2.021 30.886 29.460 -0.991 0.000 1.397 26 W HN 0.578 nan 8.180 nan 0.000 0.479 27 Y N 0.426 120.875 120.300 0.248 0.000 2.588 27 Y HA 0.615 5.119 4.550 -0.077 0.000 0.343 27 Y C -0.210 175.859 175.900 0.281 0.000 1.065 27 Y CA -1.388 56.865 58.100 0.256 0.000 1.038 27 Y CB 1.718 40.308 38.460 0.216 0.000 1.297 27 Y HN 0.374 nan 8.280 nan 0.000 0.467 28 A N 3.296 126.312 122.820 0.327 0.000 2.335 28 A HA 0.755 5.044 4.320 -0.052 0.000 0.304 28 A C -2.902 174.751 177.584 0.115 0.000 1.118 28 A CA -1.937 50.183 52.037 0.138 0.000 0.757 28 A CB 1.032 20.061 19.000 0.048 0.000 1.188 28 A HN 0.371 nan 8.150 nan 0.000 0.460 29 P HA 0.326 nan 4.420 nan 0.000 0.275 29 P C 0.293 177.626 177.300 0.055 0.000 1.266 29 P CA -0.063 63.035 63.100 -0.005 0.000 0.793 29 P CB 0.628 32.330 31.700 0.004 0.000 1.074 30 A N 0.186 123.019 122.820 0.022 0.000 2.561 30 A HA -0.130 4.158 4.320 -0.052 0.000 0.234 30 A C 1.131 178.736 177.584 0.035 0.000 1.055 30 A CA 0.121 52.202 52.037 0.074 0.000 0.756 30 A CB -0.994 18.020 19.000 0.023 0.000 0.986 30 A HN 0.671 nan 8.150 nan 0.000 0.505 31 Y N 2.395 122.673 120.300 -0.037 0.000 2.224 31 Y HA -0.081 4.460 4.550 -0.015 0.000 0.289 31 Y C 1.783 177.458 175.900 -0.375 0.000 1.146 31 Y CA 2.178 60.127 58.100 -0.250 0.000 1.182 31 Y CB -0.061 38.328 38.460 -0.119 0.000 0.983 31 Y HN 0.795 nan 8.280 nan 0.000 0.524 32 T N -2.564 111.955 114.554 -0.057 0.000 2.948 32 T HA 0.340 4.659 4.350 -0.052 0.000 0.285 32 T C -1.534 173.161 174.700 -0.008 0.000 1.019 32 T CA -0.606 61.450 62.100 -0.075 0.000 1.013 32 T CB 1.797 70.737 68.868 0.120 0.000 1.117 32 T HN 0.123 nan 8.240 nan 0.000 0.533 33 Y N -0.045 120.178 120.300 -0.128 0.000 2.346 33 Y HA 0.572 5.088 4.550 -0.057 0.000 0.332 33 Y C 0.146 176.013 175.900 -0.054 0.000 0.985 33 Y CA -0.753 57.285 58.100 -0.103 0.000 1.112 33 Y CB 1.382 39.756 38.460 -0.143 0.000 1.170 33 Y HN 1.131 nan 8.280 nan 0.000 0.447 34 G N 5.352 113.828 108.800 -0.539 0.000 2.403 34 G HA2 0.466 4.395 3.960 -0.052 0.000 0.259 34 G HA3 0.466 4.395 3.960 -0.052 0.000 0.259 34 G C -1.536 173.105 174.900 -0.431 0.000 1.244 34 G CA -0.137 44.740 45.100 -0.370 0.000 0.849 34 G HN 0.659 nan 8.290 nan 0.000 0.532 35 I N 0.881 121.361 120.570 -0.150 0.000 2.787 35 I HA 0.675 4.814 4.170 -0.052 0.000 0.294 35 I C -0.190 175.902 176.117 -0.041 0.000 1.365 35 I CA -0.492 60.781 61.300 -0.044 0.000 1.029 35 I CB 2.111 40.178 38.000 0.112 0.000 1.313 35 I HN 0.737 nan 8.210 nan 0.000 0.431 36 G N 7.093 115.872 108.800 -0.034 0.000 2.513 36 G HA2 0.717 4.646 3.960 -0.052 0.000 0.317 36 G HA3 0.717 4.646 3.960 -0.052 0.000 0.317 36 G C -1.800 172.949 174.900 -0.251 0.000 1.277 36 G CA -0.631 44.409 45.100 -0.101 0.000 0.955 36 G HN 0.612 nan 8.290 nan 0.000 0.484 37 L N 2.540 123.455 121.223 -0.514 0.000 2.385 37 L HA 0.526 4.835 4.340 -0.052 0.000 0.273 37 L C -0.942 175.553 176.870 -0.625 0.000 0.990 37 L CA -1.000 53.593 54.840 -0.413 0.000 0.821 37 L CB 2.382 44.301 42.059 -0.233 0.000 1.279 37 L HN 0.488 nan 8.230 nan 0.000 0.412 38 H N 2.667 121.791 119.070 0.090 0.000 3.092 38 H HA 0.665 5.190 4.556 -0.051 0.000 0.308 38 H C -0.056 175.333 175.328 0.101 0.000 1.047 38 H CA -0.540 55.568 56.048 0.101 0.000 1.466 38 H CB 2.037 31.840 29.762 0.068 0.000 1.597 38 H HN 0.848 nan 8.280 nan 0.000 0.512 39 G N 0.352 109.277 108.800 0.208 0.000 2.347 39 G HA2 0.376 4.305 3.960 -0.052 0.000 0.321 39 G HA3 0.376 4.305 3.960 -0.052 0.000 0.321 39 G C -0.184 174.827 174.900 0.185 0.000 1.412 39 G CA -0.300 44.897 45.100 0.161 0.000 0.990 39 G HN 0.970 nan 8.290 nan 0.000 0.637 40 A N -1.201 121.694 122.820 0.125 0.000 2.783 40 A HA 0.368 4.657 4.320 -0.052 0.000 0.292 40 A C 2.522 180.115 177.584 0.014 0.000 1.495 40 A CA 2.215 54.319 52.037 0.110 0.000 0.787 40 A CB -1.519 17.592 19.000 0.185 0.000 1.017 40 A HN 3.254 nan 8.150 nan 0.000 0.516 41 G N -4.032 104.750 108.800 -0.029 0.000 2.175 41 G HA2 -0.257 3.672 3.960 -0.052 0.000 0.244 41 G HA3 -0.257 3.672 3.960 -0.052 0.000 0.244 41 G C -0.041 174.710 174.900 -0.249 0.000 0.982 41 G CA 0.733 45.732 45.100 -0.168 0.000 0.641 41 G HN 1.500 nan 8.290 nan 0.000 0.527 42 Y N 0.321 120.659 120.300 0.064 0.000 2.420 42 Y HA 0.641 5.160 4.550 -0.052 0.000 0.334 42 Y C 0.045 175.986 175.900 0.069 0.000 1.094 42 Y CA -1.004 57.132 58.100 0.059 0.000 1.126 42 Y CB 2.075 40.546 38.460 0.018 0.000 1.217 42 Y HN 0.050 nan 8.280 nan 0.000 0.462 43 D N 1.966 122.518 120.400 0.253 0.000 2.584 43 D HA 0.390 4.999 4.640 -0.052 0.000 0.238 43 D C -1.731 174.671 176.300 0.170 0.000 1.302 43 D CA -0.170 53.964 54.000 0.223 0.000 0.884 43 D CB 0.477 41.426 40.800 0.248 0.000 1.456 43 D HN 0.367 nan 8.370 nan 0.000 0.528 44 V N -0.315 119.603 119.914 0.007 0.000 3.130 44 V HA 0.970 5.059 4.120 -0.052 0.000 0.310 44 V C -0.637 175.381 176.094 -0.127 0.000 1.158 44 V CA -0.510 61.804 62.300 0.023 0.000 1.029 44 V CB 2.011 33.970 31.823 0.226 0.000 1.057 44 V HN 0.280 nan 8.190 nan 0.000 0.436 45 T N 0.610 115.044 114.554 -0.200 0.000 2.923 45 T HA 0.901 5.219 4.350 -0.052 0.000 0.311 45 T C -0.205 174.379 174.700 -0.193 0.000 1.183 45 T CA 0.644 62.631 62.100 -0.189 0.000 1.020 45 T CB 1.172 69.916 68.868 -0.207 0.000 1.165 45 T HN 2.461 nan 8.240 nan 0.000 0.482 46 G N 2.981 111.722 108.800 -0.099 0.000 2.373 46 G HA2 0.377 4.306 3.960 -0.052 0.000 0.250 46 G HA3 0.377 4.306 3.960 -0.052 0.000 0.250 46 G C -1.850 173.060 174.900 0.017 0.000 1.304 46 G CA -0.077 45.001 45.100 -0.037 0.000 0.948 46 G HN 1.286 nan 8.290 nan 0.000 0.474 47 N N -1.801 116.973 118.700 0.123 0.000 2.494 47 N HA 0.743 5.451 4.740 -0.052 0.000 0.270 47 N C -1.059 174.607 175.510 0.260 0.000 1.285 47 N CA -0.070 53.061 53.050 0.135 0.000 0.812 47 N CB 2.484 41.026 38.487 0.091 0.000 1.557 47 N HN 0.779 nan 8.380 nan 0.000 0.487 48 T N -0.268 114.378 114.554 0.154 0.000 2.932 48 T HA 0.533 4.852 4.350 -0.052 0.000 0.318 48 T C -3.086 171.510 174.700 -0.174 0.000 1.265 48 T CA -1.378 60.739 62.100 0.028 0.000 1.036 48 T CB 1.382 70.212 68.868 -0.063 0.000 1.209 48 T HN 0.421 nan 8.240 nan 0.000 0.484 49 P HA 0.290 nan 4.420 nan 0.000 0.265 49 P C -0.036 176.606 177.300 -1.096 0.000 1.193 49 P CA 0.241 62.873 63.100 -0.780 0.000 0.765 49 P CB -0.200 31.102 31.700 -0.662 0.000 0.823 50 F N 1.350 120.761 119.950 -0.897 0.000 3.105 50 F HA -0.294 4.188 4.527 -0.075 0.000 0.280 50 F C 1.269 176.718 175.800 -0.586 0.000 0.894 50 F CA 0.965 58.552 58.000 -0.689 0.000 0.992 50 F CB -2.466 36.155 39.000 -0.633 0.000 1.047 50 F HN 0.548 nan 8.300 nan 0.000 0.607 51 A N -2.317 120.269 122.820 -0.390 0.000 2.687 51 A HA -0.248 4.041 4.320 -0.052 0.000 0.299 51 A C 0.475 177.949 177.584 -0.183 0.000 1.497 51 A CA 0.863 52.734 52.037 -0.276 0.000 0.751 51 A CB -2.370 16.316 19.000 -0.525 0.000 1.048 51 A HN 0.524 nan 8.150 nan 0.000 0.464 52 Y N -1.624 118.607 120.300 -0.115 0.000 2.652 52 Y HA 0.206 4.713 4.550 -0.073 0.000 0.344 52 Y C -0.393 175.419 175.900 -0.147 0.000 1.254 52 Y CA -0.692 57.318 58.100 -0.150 0.000 1.480 52 Y CB -0.418 37.906 38.460 -0.227 0.000 1.345 52 Y HN 0.191 nan 8.280 nan 0.000 0.617 53 P HA -0.106 nan 4.420 nan 0.000 0.216 53 P C 0.344 177.584 177.300 -0.100 0.000 1.150 53 P CA 1.789 64.848 63.100 -0.069 0.000 0.843 53 P CB 0.204 31.852 31.700 -0.088 0.000 0.787 54 G N -0.339 108.424 108.800 -0.061 0.000 2.332 54 G HA2 0.436 4.364 3.960 -0.052 0.000 0.310 54 G HA3 0.436 4.364 3.960 -0.052 0.000 0.310 54 G C -0.929 173.932 174.900 -0.065 0.000 1.123 54 G CA -0.332 44.727 45.100 -0.069 0.000 0.873 54 G HN -0.065 nan 8.290 nan 0.000 0.460 55 L N 2.900 124.128 121.223 0.009 0.000 2.369 55 L HA 0.110 4.418 4.340 -0.052 0.000 0.279 55 L C 1.524 178.461 176.870 0.112 0.000 1.108 55 L CA 0.116 55.017 54.840 0.102 0.000 0.852 55 L CB 1.461 43.692 42.059 0.287 0.000 1.169 55 L HN 0.354 nan 8.230 nan 0.000 0.452 56 V N 3.292 123.065 119.914 -0.236 0.000 2.667 56 V HA -0.073 4.016 4.120 -0.052 0.000 0.252 56 V C 0.127 176.000 176.094 -0.368 0.000 1.065 56 V CA 1.106 63.120 62.300 -0.476 0.000 1.083 56 V CB -0.661 30.517 31.823 -1.074 0.000 0.692 56 V HN 0.468 nan 8.190 nan 0.000 0.468 57 F N -0.158 120.002 119.950 0.349 0.000 2.496 57 F HA 0.794 5.265 4.527 -0.093 0.000 0.341 57 F C 0.467 176.270 175.800 0.005 0.000 1.134 57 F CA -0.512 57.597 58.000 0.181 0.000 0.968 57 F CB 1.460 40.537 39.000 0.128 0.000 1.205 57 F HN 0.032 nan 8.300 nan 0.000 0.436 58 G N 1.679 110.315 108.800 -0.273 0.000 2.325 58 G HA2 0.469 4.398 3.960 -0.052 0.000 0.295 58 G HA3 0.469 4.398 3.960 -0.052 0.000 0.295 58 G C -2.109 172.040 174.900 -1.252 0.000 1.274 58 G CA -0.782 44.010 45.100 -0.514 0.000 0.857 58 G HN 0.921 nan 8.290 nan 0.000 0.499 59 H N -1.340 117.133 119.070 -0.995 0.000 2.990 59 H HA 0.564 5.087 4.556 -0.054 0.000 0.336 59 H C -0.810 174.351 175.328 -0.278 0.000 1.306 59 H CA -0.330 55.167 56.048 -0.918 0.000 1.118 59 H CB 1.678 31.163 29.762 -0.461 0.000 1.856 59 H HN 0.639 nan 8.280 nan 0.000 0.538 60 N N -0.593 118.199 118.700 0.153 0.000 2.291 60 N HA 0.217 4.925 4.740 -0.052 0.000 0.244 60 N C 1.144 176.853 175.510 0.331 0.000 1.216 60 N CA 0.175 53.388 53.050 0.272 0.000 0.879 60 N CB 0.837 39.593 38.487 0.448 0.000 1.167 60 N HN 1.065 nan 8.380 nan 0.000 0.515 61 G N -1.040 108.095 108.800 0.558 0.000 2.225 61 G HA2 -0.321 3.608 3.960 -0.052 0.000 0.254 61 G HA3 -0.321 3.608 3.960 -0.052 0.000 0.254 61 G C 0.535 175.669 174.900 0.389 0.000 0.988 61 G CA 0.577 45.943 45.100 0.443 0.000 0.625 61 G HN 0.302 nan 8.290 nan 0.000 0.527 62 V N 0.589 120.701 119.914 0.331 0.000 3.058 62 V HA 0.471 4.559 4.120 -0.052 0.000 0.233 62 V C 1.079 177.076 176.094 -0.162 0.000 1.255 62 V CA 1.460 63.826 62.300 0.110 0.000 1.267 62 V CB 0.288 32.181 31.823 0.116 0.000 1.049 62 V HN 0.816 nan 8.190 nan 0.000 0.486 63 I N -0.990 119.614 120.570 0.056 0.000 3.002 63 I HA 0.884 5.023 4.170 -0.052 0.000 0.310 63 I C -0.485 175.780 176.117 0.246 0.000 1.087 63 I CA -0.486 60.726 61.300 -0.146 0.000 1.017 63 I CB 2.449 40.347 38.000 -0.170 0.000 1.226 63 I HN 0.138 nan 8.210 nan 0.000 0.443 64 S N 1.836 117.608 115.700 0.119 0.000 2.634 64 S HA 0.867 5.306 4.470 -0.052 0.000 0.296 64 S C -1.405 173.183 174.600 -0.019 0.000 1.104 64 S CA -0.595 57.557 58.200 -0.079 0.000 0.920 64 S CB 1.495 64.674 63.200 -0.036 0.000 1.111 64 S HN 0.993 nan 8.310 nan 0.000 0.493 65 W N -0.759 120.612 121.300 0.118 0.000 3.118 65 W HA 0.895 5.518 4.660 -0.062 0.000 0.328 65 W C -0.397 176.273 176.519 0.253 0.000 1.239 65 W CA -0.772 56.671 57.345 0.163 0.000 1.176 65 W CB 0.867 30.455 29.460 0.213 0.000 1.433 65 W HN 1.055 nan 8.180 nan 0.000 0.562 66 G N 0.152 109.318 108.800 0.610 0.000 2.649 66 G HA2 0.657 4.586 3.960 -0.052 0.000 0.290 66 G HA3 0.657 4.586 3.960 -0.052 0.000 0.290 66 G C -1.795 173.569 174.900 0.773 0.000 1.426 66 G CA -1.030 44.446 45.100 0.626 0.000 0.794 66 G HN 0.636 nan 8.290 nan 0.000 0.483 67 S N -1.273 114.914 115.700 0.812 0.000 2.579 67 S HA 0.899 5.338 4.470 -0.052 0.000 0.272 67 S C -0.566 174.504 174.600 0.783 0.000 1.141 67 S CA -0.263 58.460 58.200 0.873 0.000 0.843 67 S CB 2.089 65.781 63.200 0.819 0.000 1.122 67 S HN 1.468 nan 8.310 nan 0.000 0.468 68 T N -1.288 113.732 114.554 0.778 0.000 2.894 68 T HA 0.807 5.126 4.350 -0.052 0.000 0.309 68 T C -0.380 174.607 174.700 0.479 0.000 1.208 68 T CA -0.757 61.673 62.100 0.550 0.000 1.016 68 T CB 1.319 70.517 68.868 0.550 0.000 1.192 68 T HN 0.874 nan 8.240 nan 0.000 0.491 69 A N 0.884 123.895 122.820 0.318 0.000 2.531 69 A HA 0.549 4.838 4.320 -0.052 0.000 0.236 69 A C 1.525 179.233 177.584 0.207 0.000 1.062 69 A CA 0.212 52.291 52.037 0.069 0.000 0.760 69 A CB -0.472 18.287 19.000 -0.402 0.000 0.995 69 A HN 1.374 nan 8.150 nan 0.000 0.501 70 G N 0.220 109.096 108.800 0.126 0.000 2.426 70 G HA2 0.220 4.149 3.960 -0.052 0.000 0.214 70 G HA3 0.220 4.149 3.960 -0.052 0.000 0.214 70 G C 0.402 175.732 174.900 0.717 0.000 1.156 70 G CA 0.565 45.929 45.100 0.439 0.000 0.802 70 G HN 0.903 nan 8.290 nan 0.000 0.534 71 F N -0.044 120.096 119.950 0.317 0.000 3.093 71 F HA -0.168 4.316 4.527 -0.070 0.000 0.287 71 F C 1.516 177.388 175.800 0.119 0.000 0.882 71 F CA -0.153 57.855 58.000 0.013 0.000 1.063 71 F CB -1.646 37.187 39.000 -0.279 0.000 1.097 71 F HN 0.328 nan 8.300 nan 0.000 0.604 72 G N -0.163 108.964 108.800 0.545 0.000 2.580 72 G HA2 0.366 4.294 3.960 -0.052 0.000 0.278 72 G HA3 0.366 4.294 3.960 -0.052 0.000 0.278 72 G C -0.615 174.462 174.900 0.294 0.000 1.212 72 G CA -0.209 45.223 45.100 0.553 0.000 0.939 72 G HN 0.181 nan 8.290 nan 0.000 0.513 73 D N 0.067 120.575 120.400 0.180 0.000 2.479 73 D HA 0.161 4.770 4.640 -0.052 0.000 0.218 73 D C 0.029 176.470 176.300 0.235 0.000 1.131 73 D CA -0.591 53.483 54.000 0.124 0.000 0.916 73 D CB 0.755 41.554 40.800 -0.002 0.000 1.022 73 D HN 0.313 nan 8.370 nan 0.000 0.515 74 D N 1.826 122.386 120.400 0.267 0.000 2.462 74 D HA 0.072 4.680 4.640 -0.052 0.000 0.221 74 D C -0.305 176.114 176.300 0.198 0.000 1.173 74 D CA -0.333 53.787 54.000 0.200 0.000 0.831 74 D CB 0.177 41.066 40.800 0.148 0.000 1.001 74 D HN 0.018 nan 8.370 nan 0.000 0.499 75 V N 0.709 120.755 119.914 0.220 0.000 2.569 75 V HA 0.374 4.462 4.120 -0.052 0.000 0.301 75 V C -1.049 175.209 176.094 0.273 0.000 1.044 75 V CA -0.781 61.671 62.300 0.253 0.000 0.874 75 V CB 2.086 34.017 31.823 0.179 0.000 1.002 75 V HN -0.025 nan 8.190 nan 0.000 0.424 76 D N 3.486 124.130 120.400 0.407 0.000 2.433 76 D HA 0.623 5.232 4.640 -0.052 0.000 0.236 76 D C -0.580 175.816 176.300 0.160 0.000 1.026 76 D CA -0.326 53.851 54.000 0.294 0.000 0.884 76 D CB 2.895 43.980 40.800 0.475 0.000 1.384 76 D HN 0.329 nan 8.370 nan 0.000 0.477 77 I N 1.487 122.065 120.570 0.014 0.000 2.354 77 I HA 0.286 4.424 4.170 -0.052 0.000 0.292 77 I C -0.596 175.451 176.117 -0.118 0.000 0.989 77 I CA -0.637 60.682 61.300 0.031 0.000 1.188 77 I CB 0.739 38.745 38.000 0.010 0.000 1.342 77 I HN 0.060 nan 8.210 nan 0.000 0.457 78 F N 4.429 124.327 119.950 -0.087 0.000 2.420 78 F HA 0.492 4.987 4.527 -0.054 0.000 0.342 78 F C 0.658 176.420 175.800 -0.063 0.000 1.113 78 F CA -0.644 57.232 58.000 -0.208 0.000 1.059 78 F CB 1.583 40.194 39.000 -0.647 0.000 1.128 78 F HN 0.418 nan 8.300 nan 0.000 0.475 79 A N 3.915 126.772 122.820 0.062 0.000 2.415 79 A HA 0.380 4.668 4.320 -0.052 0.000 0.309 79 A C -0.034 177.508 177.584 -0.070 0.000 1.356 79 A CA -0.667 51.316 52.037 -0.090 0.000 0.998 79 A CB -0.312 18.637 19.000 -0.085 0.000 1.145 79 A HN 0.598 nan 8.150 nan 0.000 0.545 80 E N 1.557 121.701 120.200 -0.094 0.000 2.313 80 E HA 0.128 4.447 4.350 -0.052 0.000 0.276 80 E C -0.003 176.606 176.600 0.016 0.000 1.031 80 E CA -0.267 56.135 56.400 0.003 0.000 0.857 80 E CB 1.298 30.962 29.700 -0.060 0.000 1.040 80 E HN 0.642 nan 8.360 nan 0.000 0.408 81 R N 3.722 124.288 120.500 0.111 0.000 2.202 81 R HA 0.319 4.627 4.340 -0.052 0.000 0.334 81 R C -0.466 175.994 176.300 0.266 0.000 1.036 81 R CA -0.259 55.917 56.100 0.127 0.000 0.878 81 R CB 0.152 30.503 30.300 0.085 0.000 1.067 81 R HN 0.404 nan 8.270 nan 0.000 0.457 82 L N 1.797 123.162 121.223 0.238 0.000 2.331 82 L HA 0.554 4.863 4.340 -0.052 0.000 0.268 82 L C -0.015 177.018 176.870 0.272 0.000 1.015 82 L CA -1.037 53.978 54.840 0.292 0.000 0.807 82 L CB 1.897 44.021 42.059 0.109 0.000 1.293 82 L HN 0.551 nan 8.230 nan 0.000 0.451 83 S N -0.820 114.946 115.700 0.111 0.000 2.594 83 S HA 0.556 4.995 4.470 -0.052 0.000 0.296 83 S C 0.470 174.998 174.600 -0.119 0.000 1.124 83 S CA -0.092 58.047 58.200 -0.103 0.000 1.011 83 S CB 1.831 64.699 63.200 -0.554 0.000 1.016 83 S HN 0.696 nan 8.310 nan 0.000 0.485 84 A N 3.643 126.409 122.820 -0.089 0.000 2.019 84 A HA -0.007 4.282 4.320 -0.052 0.000 0.219 84 A C 1.670 179.188 177.584 -0.110 0.000 1.164 84 A CA 1.247 53.237 52.037 -0.079 0.000 0.644 84 A CB -0.346 18.621 19.000 -0.055 0.000 0.805 84 A HN 0.812 nan 8.150 nan 0.000 0.449 85 E N -0.047 120.052 120.200 -0.168 0.000 2.371 85 E HA 0.014 4.333 4.350 -0.052 0.000 0.194 85 E C 0.094 176.548 176.600 -0.243 0.000 1.012 85 E CA 0.659 56.944 56.400 -0.192 0.000 0.860 85 E CB 0.047 29.616 29.700 -0.218 0.000 0.811 85 E HN 0.596 nan 8.360 nan 0.000 0.502 86 K N 1.690 121.917 120.400 -0.287 0.000 2.877 86 K HA 0.228 4.517 4.320 -0.052 0.000 0.176 86 K C -2.585 174.005 176.600 -0.017 0.000 1.075 86 K CA -1.532 54.590 56.287 -0.274 0.000 0.939 86 K CB 1.616 33.760 32.500 -0.594 0.000 1.237 86 K HN -0.047 nan 8.250 nan 0.000 0.607 87 P HA -0.039 nan 4.420 nan 0.000 0.268 87 P C 0.707 178.095 177.300 0.146 0.000 1.205 87 P CA 0.929 64.046 63.100 0.029 0.000 0.771 87 P CB 1.086 32.784 31.700 -0.003 0.000 0.858 88 G N 1.102 109.886 108.800 -0.026 0.000 2.176 88 G HA2 -0.233 3.696 3.960 -0.052 0.000 0.253 88 G HA3 -0.233 3.696 3.960 -0.052 0.000 0.253 88 G C -0.434 174.487 174.900 0.034 0.000 0.979 88 G CA -0.083 45.016 45.100 -0.001 0.000 0.641 88 G HN 0.503 nan 8.290 nan 0.000 0.530 89 Y N -0.424 119.965 120.300 0.148 0.000 2.587 89 Y HA 0.723 5.242 4.550 -0.052 0.000 0.337 89 Y C 0.257 176.425 175.900 0.447 0.000 1.065 89 Y CA -1.031 57.232 58.100 0.271 0.000 1.126 89 Y CB 1.639 40.226 38.460 0.211 0.000 1.279 89 Y HN 0.441 nan 8.280 nan 0.000 0.489 90 Y N -0.484 120.097 120.300 0.469 0.000 2.571 90 Y HA 0.661 5.180 4.550 -0.051 0.000 0.341 90 Y C -1.929 174.054 175.900 0.139 0.000 1.076 90 Y CA -1.728 56.582 58.100 0.349 0.000 1.029 90 Y CB 0.903 39.449 38.460 0.143 0.000 1.308 90 Y HN 0.472 nan 8.280 nan 0.000 0.461 91 L N 4.455 125.546 121.223 -0.221 0.000 2.315 91 L HA 0.388 4.697 4.340 -0.052 0.000 0.283 91 L C -0.889 175.873 176.870 -0.180 0.000 1.089 91 L CA 0.281 54.703 54.840 -0.697 0.000 0.833 91 L CB -0.077 41.377 42.059 -1.009 0.000 1.170 91 L HN 0.878 nan 8.230 nan 0.000 0.442 92 H N 5.785 124.649 119.070 -0.344 0.000 2.840 92 H HA 0.240 4.765 4.556 -0.052 0.000 0.340 92 H C -0.431 174.799 175.328 -0.163 0.000 1.004 92 H CA -0.637 55.320 56.048 -0.152 0.000 1.288 92 H CB 0.948 30.642 29.762 -0.114 0.000 1.607 92 H HN 0.731 nan 8.280 nan 0.000 0.522 93 N N 3.522 121.951 118.700 -0.451 0.000 2.705 93 N HA -0.187 4.521 4.740 -0.052 0.000 0.255 93 N C 1.099 176.460 175.510 -0.248 0.000 1.008 93 N CA 1.562 54.388 53.050 -0.374 0.000 0.742 93 N CB -1.308 36.897 38.487 -0.470 0.000 0.906 93 N HN 1.096 nan 8.380 nan 0.000 0.541 94 G N -1.521 107.139 108.800 -0.233 0.000 2.212 94 G HA2 -0.357 3.572 3.960 -0.052 0.000 0.266 94 G HA3 -0.357 3.572 3.960 -0.052 0.000 0.266 94 G C 0.105 174.866 174.900 -0.232 0.000 0.978 94 G CA 1.072 46.050 45.100 -0.204 0.000 0.632 94 G HN 0.557 nan 8.290 nan 0.000 0.537 95 K N -1.157 119.081 120.400 -0.269 0.000 2.328 95 K HA 0.487 4.776 4.320 -0.052 0.000 0.246 95 K C -1.029 175.367 176.600 -0.340 0.000 0.955 95 K CA -1.034 55.122 56.287 -0.219 0.000 0.817 95 K CB 1.391 33.834 32.500 -0.095 0.000 1.208 95 K HN 0.098 nan 8.250 nan 0.000 0.432 96 W N 2.116 123.390 121.300 -0.042 0.000 2.416 96 W HA 0.255 4.883 4.660 -0.052 0.000 0.318 96 W C -0.313 176.242 176.519 0.059 0.000 1.150 96 W CA -0.564 56.771 57.345 -0.017 0.000 1.392 96 W CB 0.676 30.109 29.460 -0.045 0.000 1.311 96 W HN 0.038 nan 8.180 nan 0.000 0.436 97 V N 4.370 124.263 119.914 -0.035 0.000 2.481 97 V HA 0.205 4.293 4.120 -0.052 0.000 0.286 97 V C 0.437 176.413 176.094 -0.196 0.000 1.042 97 V CA -1.547 60.644 62.300 -0.182 0.000 0.928 97 V CB 1.300 32.802 31.823 -0.535 0.000 0.986 97 V HN 0.322 nan 8.190 nan 0.000 0.462 98 K N 4.487 124.767 120.400 -0.201 0.000 2.368 98 K HA 0.348 4.636 4.320 -0.052 0.000 0.282 98 K C -0.042 176.494 176.600 -0.107 0.000 1.035 98 K CA -0.283 55.655 56.287 -0.581 0.000 0.973 98 K CB 0.436 32.645 32.500 -0.485 0.000 0.957 98 K HN 0.614 nan 8.250 nan 0.000 0.474 99 M N 4.124 123.744 119.600 0.034 0.000 2.240 99 M HA 0.123 4.572 4.480 -0.052 0.000 0.333 99 M C 0.044 176.407 176.300 0.105 0.000 1.110 99 M CA -0.195 55.246 55.300 0.234 0.000 1.173 99 M CB 0.513 33.331 32.600 0.362 0.000 1.458 99 M HN 0.399 nan 8.290 nan 0.000 0.458 100 L N 1.748 123.007 121.223 0.060 0.000 2.397 100 L HA 0.351 4.659 4.340 -0.052 0.000 0.271 100 L C 0.259 177.069 176.870 -0.099 0.000 1.148 100 L CA -0.186 54.633 54.840 -0.034 0.000 0.825 100 L CB 0.864 42.891 42.059 -0.054 0.000 1.117 100 L HN 0.859 nan 8.230 nan 0.000 0.456 101 S N 2.770 118.317 115.700 -0.254 0.000 2.579 101 S HA 0.861 5.300 4.470 -0.052 0.000 0.272 101 S C -0.950 173.383 174.600 -0.444 0.000 1.141 101 S CA -1.081 56.787 58.200 -0.553 0.000 0.843 101 S CB 2.651 65.188 63.200 -1.105 0.000 1.122 101 S HN 0.775 nan 8.310 nan 0.000 0.468 102 R N 0.265 120.464 120.500 -0.501 0.000 2.643 102 R HA 0.606 4.915 4.340 -0.052 0.000 0.269 102 R C -1.670 174.379 176.300 -0.419 0.000 1.037 102 R CA -0.795 55.084 56.100 -0.369 0.000 0.894 102 R CB 1.157 31.295 30.300 -0.270 0.000 1.238 102 R HN 0.522 nan 8.270 nan 0.000 0.459 103 E N 2.091 122.092 120.200 -0.332 0.000 2.249 103 E HA 0.261 4.579 4.350 -0.052 0.000 0.280 103 E C -0.643 175.747 176.600 -0.351 0.000 1.016 103 E CA -0.460 55.739 56.400 -0.335 0.000 0.830 103 E CB 1.519 31.089 29.700 -0.216 0.000 1.081 103 E HN 0.430 nan 8.360 nan 0.000 0.395 104 E N 1.192 121.088 120.200 -0.506 0.000 2.266 104 E HA 0.395 4.714 4.350 -0.052 0.000 0.268 104 E C -0.902 175.572 176.600 -0.210 0.000 0.879 104 E CA -0.661 55.489 56.400 -0.416 0.000 0.762 104 E CB 2.267 31.586 29.700 -0.636 0.000 1.199 104 E HN 0.196 nan 8.360 nan 0.000 0.422 105 T N 2.791 117.322 114.554 -0.039 0.000 2.786 105 T HA 0.406 4.724 4.350 -0.052 0.000 0.283 105 T C 0.194 174.958 174.700 0.107 0.000 0.992 105 T CA -0.612 61.525 62.100 0.062 0.000 0.954 105 T CB 0.521 69.401 68.868 0.019 0.000 0.934 105 T HN 0.192 nan 8.240 nan 0.000 0.440 106 I N 4.022 124.691 120.570 0.165 0.000 2.308 106 I HA 0.186 4.325 4.170 -0.052 0.000 0.293 106 I C 1.015 177.167 176.117 0.057 0.000 1.078 106 I CA -0.282 61.083 61.300 0.110 0.000 1.292 106 I CB 0.029 38.085 38.000 0.093 0.000 1.423 106 I HN 0.532 nan 8.210 nan 0.000 0.493 107 T N 6.250 120.825 114.554 0.035 0.000 2.907 107 T HA 0.420 4.739 4.350 -0.052 0.000 0.298 107 T C 0.242 174.950 174.700 0.013 0.000 1.017 107 T CA -0.201 61.911 62.100 0.020 0.000 1.118 107 T CB 1.352 70.226 68.868 0.010 0.000 0.948 107 T HN 0.299 nan 8.240 nan 0.000 0.531 108 V N 3.860 123.780 119.914 0.010 0.000 2.483 108 V HA 0.363 4.452 4.120 -0.052 0.000 0.297 108 V C 0.047 176.144 176.094 0.004 0.000 1.027 108 V CA -1.216 61.088 62.300 0.006 0.000 0.855 108 V CB 1.726 33.553 31.823 0.007 0.000 0.995 108 V HN 0.683 nan 8.190 nan 0.000 0.424 109 K N 4.062 124.463 120.400 0.002 0.000 2.472 109 K HA 0.097 4.386 4.320 -0.052 0.000 0.280 109 K C 0.763 177.365 176.600 0.004 0.000 1.028 109 K CA 1.068 57.356 56.287 0.002 0.000 1.045 109 K CB -0.762 31.739 32.500 0.001 0.000 0.902 109 K HN 0.747 nan 8.250 nan 0.000 0.478 110 N N 1.364 120.067 118.700 0.004 0.000 2.708 110 N HA -0.229 4.479 4.740 -0.052 0.000 0.251 110 N C -0.210 175.303 175.510 0.006 0.000 1.123 110 N CA 0.622 53.675 53.050 0.005 0.000 0.739 110 N CB -0.783 37.707 38.487 0.005 0.000 1.113 110 N HN 0.716 nan 8.380 nan 0.000 0.561 111 G N -0.257 108.547 108.800 0.006 0.000 2.766 111 G HA2 0.525 4.453 3.960 -0.052 0.000 0.288 111 G HA3 0.525 4.453 3.960 -0.052 0.000 0.288 111 G C -1.467 173.439 174.900 0.009 0.000 1.408 111 G CA -0.583 44.521 45.100 0.007 0.000 0.852 111 G HN 0.109 nan 8.290 nan 0.000 0.487 112 Q N -0.104 119.702 119.800 0.011 0.000 2.261 112 Q HA 0.611 4.919 4.340 -0.052 0.000 0.252 112 Q C 0.389 176.400 176.000 0.018 0.000 0.915 112 Q CA -0.479 55.332 55.803 0.014 0.000 0.915 112 Q CB 1.247 29.994 28.738 0.014 0.000 1.204 112 Q HN 0.803 nan 8.270 nan 0.000 0.421 113 A N 3.666 126.498 122.820 0.021 0.000 2.445 113 A HA 0.173 4.462 4.320 -0.052 0.000 0.242 113 A C -0.449 177.161 177.584 0.043 0.000 1.075 113 A CA -0.046 52.009 52.037 0.030 0.000 0.777 113 A CB 0.472 19.489 19.000 0.028 0.000 1.013 113 A HN 0.841 nan 8.150 nan 0.000 0.493 114 E N 0.652 120.891 120.200 0.064 0.000 2.199 114 E HA 0.460 4.779 4.350 -0.052 0.000 0.265 114 E C -1.151 175.550 176.600 0.168 0.000 0.882 114 E CA -0.425 56.030 56.400 0.091 0.000 0.759 114 E CB 1.439 31.176 29.700 0.062 0.000 1.148 114 E HN 0.610 nan 8.360 nan 0.000 0.412 115 T N 4.434 119.086 114.554 0.164 0.000 2.824 115 T HA 0.578 4.897 4.350 -0.052 0.000 0.280 115 T C -0.841 174.029 174.700 0.283 0.000 0.995 115 T CA -0.453 61.752 62.100 0.175 0.000 1.009 115 T CB 0.289 69.194 68.868 0.063 0.000 0.955 115 T HN 0.407 nan 8.240 nan 0.000 0.452 116 F N -0.844 119.108 119.950 0.003 0.000 2.745 116 F HA 0.798 5.293 4.527 -0.053 0.000 0.316 116 F C -0.909 174.882 175.800 -0.014 0.000 1.155 116 F CA -1.224 56.788 58.000 0.020 0.000 0.937 116 F CB 0.732 39.755 39.000 0.039 0.000 1.361 116 F HN 0.332 nan 8.300 nan 0.000 0.472 117 T N 1.810 116.318 114.554 -0.077 0.000 2.823 117 T HA 0.662 4.981 4.350 -0.052 0.000 0.279 117 T C -0.909 173.646 174.700 -0.243 0.000 0.998 117 T CA -0.595 61.315 62.100 -0.318 0.000 0.994 117 T CB 1.707 70.422 68.868 -0.254 0.000 0.960 117 T HN 0.590 nan 8.240 nan 0.000 0.448 118 V N 3.025 122.671 119.914 -0.445 0.000 2.472 118 V HA 0.537 4.626 4.120 -0.052 0.000 0.290 118 V C -0.962 174.903 176.094 -0.381 0.000 1.037 118 V CA -0.899 61.284 62.300 -0.194 0.000 0.908 118 V CB 1.152 32.894 31.823 -0.135 0.000 0.985 118 V HN 0.841 nan 8.190 nan 0.000 0.454 119 W N 3.449 124.744 121.300 -0.007 0.000 2.689 119 W HA 0.820 5.448 4.660 -0.054 0.000 0.340 119 W C 0.070 176.559 176.519 -0.051 0.000 1.060 119 W CA -0.650 56.677 57.345 -0.031 0.000 1.218 119 W CB 1.466 30.916 29.460 -0.017 0.000 1.410 119 W HN 0.390 nan 8.180 nan 0.000 0.528 120 R N 1.153 121.736 120.500 0.139 0.000 2.651 120 R HA 0.614 4.923 4.340 -0.052 0.000 0.278 120 R C -0.450 175.813 176.300 -0.062 0.000 1.010 120 R CA -0.340 55.765 56.100 0.009 0.000 0.896 120 R CB 1.868 32.147 30.300 -0.035 0.000 1.211 120 R HN 0.639 nan 8.270 nan 0.000 0.456 121 T N -1.408 113.025 114.554 -0.202 0.000 2.841 121 T HA 0.250 4.569 4.350 -0.052 0.000 0.276 121 T C 1.059 175.559 174.700 -0.334 0.000 1.003 121 T CA -0.744 61.115 62.100 -0.402 0.000 0.995 121 T CB 1.254 69.580 68.868 -0.904 0.000 1.260 121 T HN 0.191 nan 8.240 nan 0.000 0.581 122 V N 0.822 120.484 119.914 -0.420 0.000 2.867 122 V HA -0.085 4.004 4.120 -0.052 0.000 0.260 122 V C 2.038 177.765 176.094 -0.611 0.000 1.099 122 V CA 1.750 63.761 62.300 -0.482 0.000 1.122 122 V CB -1.469 29.996 31.823 -0.598 0.000 0.708 122 V HN 0.922 nan 8.190 nan 0.000 0.490 123 H N -0.604 118.171 119.070 -0.493 0.000 2.563 123 H HA 0.472 4.997 4.556 -0.053 0.000 0.264 123 H C 1.130 176.223 175.328 -0.391 0.000 0.957 123 H CA 0.484 56.161 56.048 -0.618 0.000 1.173 123 H CB 0.546 29.839 29.762 -0.782 0.000 1.420 123 H HN 0.534 nan 8.280 nan 0.000 0.551 124 G N -0.015 108.668 108.800 -0.195 0.000 2.334 124 G HA2 -0.164 3.764 3.960 -0.052 0.000 0.315 124 G HA3 -0.164 3.764 3.960 -0.052 0.000 0.315 124 G C -1.469 173.382 174.900 -0.082 0.000 1.284 124 G CA -1.105 43.915 45.100 -0.134 0.000 0.985 124 G HN 0.286 nan 8.290 nan 0.000 0.504 125 N N -0.053 118.623 118.700 -0.041 0.000 2.492 125 N HA 0.384 5.092 4.740 -0.052 0.000 0.260 125 N C 0.387 175.923 175.510 0.044 0.000 1.215 125 N CA -0.432 52.624 53.050 0.011 0.000 0.923 125 N CB 0.800 39.306 38.487 0.032 0.000 1.092 125 N HN 0.382 nan 8.380 nan 0.000 0.448 126 I N 2.854 123.474 120.570 0.084 0.000 2.471 126 I HA -0.030 4.109 4.170 -0.052 0.000 0.286 126 I C 1.404 177.600 176.117 0.131 0.000 1.079 126 I CA 0.194 61.554 61.300 0.101 0.000 1.398 126 I CB 0.725 38.797 38.000 0.119 0.000 1.403 126 I HN 0.644 nan 8.210 nan 0.000 0.530 127 L N 4.535 125.841 121.223 0.137 0.000 1.988 127 L HA -0.173 4.135 4.340 -0.052 0.000 0.207 127 L C 1.441 178.396 176.870 0.142 0.000 1.071 127 L CA 1.393 56.318 54.840 0.142 0.000 0.744 127 L CB -0.154 41.997 42.059 0.154 0.000 0.893 127 L HN 0.680 nan 8.230 nan 0.000 0.433 128 Q N -2.024 117.863 119.800 0.146 0.000 2.383 128 Q HA 0.417 4.725 4.340 -0.052 0.000 0.422 128 Q C -0.767 175.277 176.000 0.073 0.000 0.603 128 Q CA -0.084 55.790 55.803 0.118 0.000 0.942 128 Q CB 1.700 30.512 28.738 0.123 0.000 1.639 128 Q HN 0.099 nan 8.270 nan 0.000 0.272 129 T N 0.704 115.299 114.554 0.069 0.000 2.775 129 T HA 0.453 4.772 4.350 -0.052 0.000 0.320 129 T C -1.793 172.929 174.700 0.036 0.000 1.597 129 T CA -0.576 61.533 62.100 0.015 0.000 1.022 129 T CB 1.403 70.259 68.868 -0.020 0.000 1.485 129 T HN 0.361 nan 8.240 nan 0.000 0.494 130 D N 1.374 121.775 120.400 0.002 0.000 3.602 130 D HA 0.079 4.688 4.640 -0.052 0.000 0.275 130 D C 0.332 176.629 176.300 -0.004 0.000 1.348 130 D CA -0.190 53.821 54.000 0.019 0.000 0.768 130 D CB 0.791 41.616 40.800 0.041 0.000 1.373 130 D HN 0.479 nan 8.370 nan 0.000 0.683 131 Q N 0.137 119.932 119.800 -0.008 0.000 2.547 131 Q HA -0.057 4.251 4.340 -0.052 0.000 0.217 131 Q C 1.939 177.938 176.000 -0.001 0.000 0.978 131 Q CA 0.860 56.656 55.803 -0.012 0.000 0.962 131 Q CB -0.033 28.693 28.738 -0.020 0.000 0.990 131 Q HN 0.405 nan 8.270 nan 0.000 0.538 132 T N -3.962 110.596 114.554 0.007 0.000 2.851 132 T HA -0.064 4.255 4.350 -0.052 0.000 0.262 132 T C 1.767 176.475 174.700 0.012 0.000 1.043 132 T CA 1.331 63.438 62.100 0.012 0.000 1.140 132 T CB -0.095 68.785 68.868 0.019 0.000 0.872 132 T HN 0.054 nan 8.240 nan 0.000 0.446 133 T N 0.888 115.448 114.554 0.011 0.000 3.086 133 T HA 0.198 4.517 4.350 -0.052 0.000 0.250 133 T C -0.161 174.544 174.700 0.009 0.000 1.074 133 T CA -0.247 61.860 62.100 0.011 0.000 0.988 133 T CB -0.068 68.806 68.868 0.009 0.000 0.988 133 T HN 0.249 nan 8.240 nan 0.000 0.530 134 Q N 1.662 121.463 119.800 0.002 0.000 2.457 134 Q HA -0.110 4.199 4.340 -0.052 0.000 0.333 134 Q C -0.585 175.410 176.000 -0.010 0.000 1.448 134 Q CA 0.737 56.542 55.803 0.004 0.000 0.891 134 Q CB -2.343 26.415 28.738 0.033 0.000 1.142 134 Q HN 0.509 nan 8.270 nan 0.000 0.375 135 T N -0.649 113.867 114.554 -0.062 0.000 2.903 135 T HA 0.927 5.245 4.350 -0.052 0.000 0.299 135 T C -0.751 173.830 174.700 -0.199 0.000 1.093 135 T CA -0.092 61.918 62.100 -0.151 0.000 1.002 135 T CB 2.212 70.933 68.868 -0.245 0.000 1.127 135 T HN 0.459 nan 8.240 nan 0.000 0.488 136 A N 1.495 124.155 122.820 -0.267 0.000 2.520 136 A HA 0.754 5.043 4.320 -0.052 0.000 0.298 136 A C -2.046 175.371 177.584 -0.277 0.000 1.051 136 A CA -0.779 51.132 52.037 -0.211 0.000 0.690 136 A CB 1.032 19.967 19.000 -0.109 0.000 1.281 136 A HN 0.742 nan 8.150 nan 0.000 0.402 137 Y N 0.689 120.997 120.300 0.013 0.000 2.323 137 Y HA 0.597 5.116 4.550 -0.050 0.000 0.331 137 Y C 0.733 176.644 175.900 0.018 0.000 1.092 137 Y CA 0.103 58.214 58.100 0.019 0.000 1.150 137 Y CB 1.950 40.426 38.460 0.026 0.000 1.200 137 Y HN 0.884 nan 8.280 nan 0.000 0.472 138 A N 3.634 126.556 122.820 0.171 0.000 2.330 138 A HA 0.583 4.872 4.320 -0.052 0.000 0.327 138 A C -0.793 176.868 177.584 0.129 0.000 1.155 138 A CA -1.051 51.044 52.037 0.098 0.000 0.803 138 A CB 0.879 19.889 19.000 0.015 0.000 1.208 138 A HN 0.732 nan 8.150 nan 0.000 0.477 139 K N 1.788 122.235 120.400 0.080 0.000 2.253 139 K HA 0.385 4.673 4.320 -0.052 0.000 0.277 139 K C -0.433 176.175 176.600 0.014 0.000 1.053 139 K CA -0.014 56.317 56.287 0.072 0.000 0.892 139 K CB 0.708 33.242 32.500 0.057 0.000 1.102 139 K HN 0.550 nan 8.250 nan 0.000 0.469 140 S N 4.540 120.275 115.700 0.059 0.000 2.420 140 S HA 0.358 4.796 4.470 -0.052 0.000 0.313 140 S C -0.703 173.945 174.600 0.080 0.000 1.079 140 S CA -0.852 57.312 58.200 -0.061 0.000 1.104 140 S CB 0.305 63.355 63.200 -0.251 0.000 0.969 140 S HN 0.612 nan 8.310 nan 0.000 0.471 141 R N 3.109 123.533 120.500 -0.126 0.000 2.312 141 R HA 0.516 4.825 4.340 -0.052 0.000 0.311 141 R C 1.205 177.447 176.300 -0.098 0.000 1.004 141 R CA -0.207 55.691 56.100 -0.338 0.000 0.902 141 R CB 0.974 30.485 30.300 -1.315 0.000 1.073 141 R HN 0.683 nan 8.270 nan 0.000 0.457 142 A N 4.056 126.906 122.820 0.050 0.000 2.070 142 A HA -0.107 4.181 4.320 -0.052 0.000 0.220 142 A C 1.026 178.622 177.584 0.020 0.000 1.159 142 A CA 0.759 52.826 52.037 0.050 0.000 0.656 142 A CB -0.404 18.476 19.000 -0.199 0.000 0.800 142 A HN 0.956 nan 8.150 nan 0.000 0.453 143 W N -0.206 121.094 121.300 -0.001 0.000 3.353 143 W HA 0.257 4.896 4.660 -0.034 0.000 0.304 143 W C -0.425 176.092 176.519 -0.003 0.000 1.273 143 W CA -0.464 56.853 57.345 -0.047 0.000 1.773 143 W CB -1.264 28.143 29.460 -0.088 0.000 1.095 143 W HN 0.345 nan 8.180 nan 0.000 0.676 144 D N 1.321 121.612 120.400 -0.181 0.000 2.487 144 D HA 0.245 4.854 4.640 -0.052 0.000 0.243 144 D C 1.613 177.919 176.300 0.009 0.000 1.154 144 D CA 2.823 56.728 54.000 -0.158 0.000 0.876 144 D CB 0.433 41.105 40.800 -0.212 0.000 1.161 144 D HN 0.301 nan 8.370 nan 0.000 0.478 145 G N 3.663 112.495 108.800 0.054 0.000 2.176 145 G HA2 -0.321 3.608 3.960 -0.052 0.000 0.253 145 G HA3 -0.321 3.608 3.960 -0.052 0.000 0.253 145 G C 0.789 175.728 174.900 0.066 0.000 0.979 145 G CA 0.435 45.562 45.100 0.046 0.000 0.641 145 G HN 0.583 nan 8.290 nan 0.000 0.530 146 K N -0.161 120.312 120.400 0.121 0.000 2.478 146 K HA 0.316 4.605 4.320 -0.052 0.000 0.205 146 K C 1.426 178.080 176.600 0.090 0.000 1.033 146 K CA 0.128 56.466 56.287 0.085 0.000 1.091 146 K CB 0.493 33.032 32.500 0.065 0.000 0.844 146 K HN 0.301 nan 8.250 nan 0.000 0.507 147 E N 1.230 121.512 120.200 0.137 0.000 2.038 147 E HA -0.158 4.161 4.350 -0.052 0.000 0.195 147 E C 1.554 178.159 176.600 0.009 0.000 1.000 147 E CA 1.315 57.762 56.400 0.078 0.000 0.803 147 E CB -0.076 29.694 29.700 0.117 0.000 0.750 147 E HN 0.198 nan 8.360 nan 0.000 0.448 148 L N 0.171 121.402 121.223 0.015 0.000 2.093 148 L HA -0.124 4.184 4.340 -0.052 0.000 0.208 148 L C 2.419 179.287 176.870 -0.003 0.000 1.085 148 L CA 0.949 55.788 54.840 -0.002 0.000 0.755 148 L CB -0.553 41.507 42.059 0.003 0.000 0.904 148 L HN 0.161 nan 8.230 nan 0.000 0.435 149 A N -0.425 122.392 122.820 -0.006 0.000 1.933 149 A HA -0.173 4.115 4.320 -0.052 0.000 0.218 149 A C 2.518 180.079 177.584 -0.038 0.000 1.175 149 A CA 2.016 54.040 52.037 -0.021 0.000 0.628 149 A CB -0.481 18.493 19.000 -0.042 0.000 0.814 149 A HN 0.378 nan 8.150 nan 0.000 0.444 150 S N -0.463 115.208 115.700 -0.048 0.000 2.368 150 S HA -0.093 4.345 4.470 -0.052 0.000 0.224 150 S C 1.884 176.531 174.600 0.077 0.000 1.029 150 S CA 1.187 59.352 58.200 -0.058 0.000 0.988 150 S CB -0.466 62.681 63.200 -0.088 0.000 0.838 150 S HN 0.571 nan 8.310 nan 0.000 0.462 151 L N 1.348 122.596 121.223 0.042 0.000 2.017 151 L HA -0.098 4.211 4.340 -0.052 0.000 0.208 151 L C 2.024 178.927 176.870 0.055 0.000 1.073 151 L CA 1.409 56.268 54.840 0.032 0.000 0.745 151 L CB -0.266 41.757 42.059 -0.060 0.000 0.894 151 L HN 0.297 nan 8.230 nan 0.000 0.432 152 L N -0.385 120.852 121.223 0.024 0.000 2.056 152 L HA -0.158 4.151 4.340 -0.052 0.000 0.207 152 L C 2.867 179.772 176.870 0.059 0.000 1.078 152 L CA 1.030 55.872 54.840 0.002 0.000 0.749 152 L CB -0.839 41.267 42.059 0.078 0.000 0.901 152 L HN 0.339 nan 8.230 nan 0.000 0.433 153 A N -0.662 122.207 122.820 0.082 0.000 1.940 153 A HA -0.259 4.030 4.320 -0.052 0.000 0.219 153 A C 2.101 179.797 177.584 0.186 0.000 1.176 153 A CA 1.373 53.450 52.037 0.067 0.000 0.631 153 A CB -0.909 18.013 19.000 -0.131 0.000 0.814 153 A HN 0.591 nan 8.150 nan 0.000 0.446 154 W N 0.904 122.259 121.300 0.090 0.000 2.525 154 W HA -0.043 4.571 4.660 -0.078 0.000 0.259 154 W C 1.788 178.209 176.519 -0.163 0.000 1.253 154 W CA 1.717 59.081 57.345 0.031 0.000 1.262 154 W CB -0.608 28.864 29.460 0.020 0.000 1.122 154 W HN 0.407 nan 8.180 nan 0.000 0.607 155 T N -1.836 112.758 114.554 0.067 0.000 2.866 155 T HA -0.087 4.231 4.350 -0.052 0.000 0.250 155 T C 1.492 176.179 174.700 -0.022 0.000 1.033 155 T CA 0.987 63.036 62.100 -0.084 0.000 1.145 155 T CB -0.440 68.288 68.868 -0.233 0.000 0.866 155 T HN 0.005 nan 8.240 nan 0.000 0.434 156 H N 2.130 121.261 119.070 0.103 0.000 2.457 156 H HA -0.055 4.470 4.556 -0.052 0.000 0.294 156 H C 2.499 177.815 175.328 -0.019 0.000 1.064 156 H CA 1.526 57.613 56.048 0.065 0.000 1.330 156 H CB -0.236 29.530 29.762 0.006 0.000 1.395 156 H HN 0.554 nan 8.280 nan 0.000 0.541 157 Q N 0.325 120.131 119.800 0.010 0.000 2.291 157 Q HA -0.098 4.211 4.340 -0.052 0.000 0.206 157 Q C 1.929 177.790 176.000 -0.231 0.000 0.976 157 Q CA 1.248 56.987 55.803 -0.108 0.000 0.875 157 Q CB -0.467 28.081 28.738 -0.316 0.000 0.927 157 Q HN 0.344 nan 8.270 nan 0.000 0.450 158 M N 0.086 119.473 119.600 -0.356 0.000 2.460 158 M HA -0.032 4.417 4.480 -0.052 0.000 0.263 158 M C 1.184 177.497 176.300 0.022 0.000 1.071 158 M CA 1.284 56.286 55.300 -0.497 0.000 1.096 158 M CB 0.005 32.522 32.600 -0.137 0.000 1.408 158 M HN 0.198 nan 8.290 nan 0.000 0.463 159 K N 0.173 120.607 120.400 0.056 0.000 2.374 159 K HA 0.275 4.563 4.320 -0.052 0.000 0.196 159 K C 0.497 177.160 176.600 0.105 0.000 1.023 159 K CA -0.270 56.045 56.287 0.048 0.000 1.103 159 K CB 0.362 32.797 32.500 -0.108 0.000 0.848 159 K HN 0.163 nan 8.250 nan 0.000 0.528 160 A N 1.622 124.541 122.820 0.165 0.000 2.462 160 A HA 0.071 4.360 4.320 -0.052 0.000 0.243 160 A C 0.608 178.349 177.584 0.262 0.000 1.076 160 A CA 0.248 52.423 52.037 0.230 0.000 0.773 160 A CB 0.336 19.562 19.000 0.377 0.000 1.010 160 A HN 0.024 nan 8.150 nan 0.000 0.493 161 K N 0.658 121.191 120.400 0.223 0.000 2.447 161 K HA 0.140 4.428 4.320 -0.052 0.000 0.205 161 K C -0.550 176.193 176.600 0.237 0.000 1.059 161 K CA 0.276 56.685 56.287 0.205 0.000 1.065 161 K CB 0.005 32.590 32.500 0.141 0.000 0.885 161 K HN 0.949 nan 8.250 nan 0.000 0.545 162 N N -2.728 116.157 118.700 0.309 0.000 3.116 162 N HA 0.025 4.734 4.740 -0.052 0.000 0.244 162 N C 0.217 175.926 175.510 0.333 0.000 1.485 162 N CA -0.906 52.353 53.050 0.348 0.000 0.884 162 N CB -0.055 38.559 38.487 0.212 0.000 1.415 162 N HN -0.057 nan 8.380 nan 0.000 0.524 163 W N 0.265 121.495 121.300 -0.116 0.000 2.338 163 W HA -0.201 4.426 4.660 -0.056 0.000 0.304 163 W C 0.646 177.096 176.519 -0.115 0.000 1.212 163 W CA 1.948 59.035 57.345 -0.429 0.000 1.264 163 W CB -0.001 28.941 29.460 -0.862 0.000 1.142 163 W HN 0.527 nan 8.180 nan 0.000 0.512 164 Q N 0.636 120.400 119.800 -0.061 0.000 2.050 164 Q HA -0.189 4.120 4.340 -0.052 0.000 0.202 164 Q C 1.931 177.865 176.000 -0.110 0.000 0.980 164 Q CA 1.912 57.635 55.803 -0.134 0.000 0.840 164 Q CB -0.932 27.789 28.738 -0.028 0.000 0.898 164 Q HN 0.545 nan 8.270 nan 0.000 0.424 165 E N -0.569 119.635 120.200 0.005 0.000 2.106 165 E HA -0.181 4.138 4.350 -0.052 0.000 0.192 165 E C 1.724 178.354 176.600 0.050 0.000 0.984 165 E CA 0.689 57.103 56.400 0.024 0.000 0.806 165 E CB -0.201 29.551 29.700 0.087 0.000 0.750 165 E HN 0.360 nan 8.360 nan 0.000 0.458 166 W N 1.856 123.101 121.300 -0.091 0.000 2.407 166 W HA -0.166 4.458 4.660 -0.060 0.000 0.305 166 W C 2.572 178.973 176.519 -0.196 0.000 1.196 166 W CA 2.451 59.767 57.345 -0.047 0.000 1.311 166 W CB -0.364 29.177 29.460 0.135 0.000 1.135 166 W HN 0.022 nan 8.180 nan 0.000 0.514 167 T N -1.472 112.882 114.554 -0.334 0.000 2.915 167 T HA -0.235 4.084 4.350 -0.052 0.000 0.269 167 T C 1.586 175.927 174.700 -0.599 0.000 1.071 167 T CA 1.599 63.352 62.100 -0.577 0.000 1.132 167 T CB -0.622 67.848 68.868 -0.663 0.000 0.878 167 T HN 0.352 nan 8.240 nan 0.000 0.479 168 Q N 0.326 119.871 119.800 -0.424 0.000 2.135 168 Q HA -0.144 4.164 4.340 -0.052 0.000 0.204 168 Q C 2.643 178.372 176.000 -0.452 0.000 0.981 168 Q CA 1.453 57.016 55.803 -0.400 0.000 0.856 168 Q CB -0.129 28.462 28.738 -0.244 0.000 0.902 168 Q HN 0.532 nan 8.270 nan 0.000 0.425 169 Q N -0.596 118.961 119.800 -0.404 0.000 2.163 169 Q HA 0.041 4.349 4.340 -0.052 0.000 0.198 169 Q C 2.048 177.690 176.000 -0.596 0.000 0.954 169 Q CA 1.110 56.696 55.803 -0.361 0.000 0.851 169 Q CB -0.235 28.399 28.738 -0.173 0.000 0.928 169 Q HN 0.350 nan 8.270 nan 0.000 0.459 170 A N 1.268 123.607 122.820 -0.801 0.000 1.978 170 A HA -0.094 4.194 4.320 -0.052 0.000 0.220 170 A C 2.231 179.178 177.584 -1.062 0.000 1.170 170 A CA 1.747 53.062 52.037 -1.205 0.000 0.636 170 A CB -0.536 17.869 19.000 -0.992 0.000 0.810 170 A HN 0.328 nan 8.150 nan 0.000 0.448 171 A N -0.581 121.516 122.820 -1.205 0.000 2.121 171 A HA -0.066 4.223 4.320 -0.052 0.000 0.218 171 A C 1.925 179.090 177.584 -0.698 0.000 1.154 171 A CA 1.518 52.741 52.037 -1.357 0.000 0.679 171 A CB -0.252 17.779 19.000 -1.614 0.000 0.795 171 A HN 0.560 nan 8.150 nan 0.000 0.458 172 K N -0.772 119.267 120.400 -0.602 0.000 2.353 172 K HA 0.091 4.380 4.320 -0.052 0.000 0.195 172 K C 0.553 176.907 176.600 -0.409 0.000 1.031 172 K CA -0.180 55.864 56.287 -0.405 0.000 1.079 172 K CB 0.345 32.666 32.500 -0.299 0.000 0.857 172 K HN 0.272 nan 8.250 nan 0.000 0.535 173 Q N 0.952 120.377 119.800 -0.624 0.000 2.307 173 Q HA 0.188 4.497 4.340 -0.052 0.000 0.259 173 Q C 0.109 175.783 176.000 -0.543 0.000 0.998 173 Q CA 0.017 55.414 55.803 -0.677 0.000 0.923 173 Q CB 1.532 29.499 28.738 -1.285 0.000 1.196 173 Q HN 0.240 nan 8.270 nan 0.000 0.416 174 A N 5.480 128.082 122.820 -0.363 0.000 2.169 174 A HA 0.213 4.501 4.320 -0.052 0.000 0.210 174 A C 0.757 178.170 177.584 -0.285 0.000 1.168 174 A CA -0.053 51.828 52.037 -0.260 0.000 0.813 174 A CB 0.281 19.232 19.000 -0.083 0.000 0.861 174 A HN 0.672 nan 8.150 nan 0.000 0.481 175 L N -0.269 120.724 121.223 -0.385 0.000 2.472 175 L HA 0.183 4.492 4.340 -0.052 0.000 0.260 175 L C 0.930 177.586 176.870 -0.357 0.000 1.209 175 L CA -0.200 54.364 54.840 -0.460 0.000 0.817 175 L CB 0.466 42.260 42.059 -0.442 0.000 1.106 175 L HN 0.103 nan 8.230 nan 0.000 0.479 176 T N 3.680 118.089 114.554 -0.242 0.000 2.987 176 T HA 0.403 4.722 4.350 -0.052 0.000 0.288 176 T C -0.394 174.225 174.700 -0.134 0.000 0.981 176 T CA -0.397 61.626 62.100 -0.128 0.000 1.031 176 T CB -0.820 68.118 68.868 0.118 0.000 0.976 176 T HN 0.224 nan 8.240 nan 0.000 0.612 177 I N 4.416 124.852 120.570 -0.223 0.000 2.569 177 I HA 0.382 4.520 4.170 -0.052 0.000 0.290 177 I C -0.271 175.807 176.117 -0.065 0.000 1.088 177 I CA -1.156 60.112 61.300 -0.053 0.000 1.047 177 I CB 2.043 40.040 38.000 -0.004 0.000 1.237 177 I HN 0.473 nan 8.210 nan 0.000 0.421 178 N N 4.441 123.270 118.700 0.215 0.000 2.458 178 N HA 0.199 4.908 4.740 -0.052 0.000 0.270 178 N C -1.016 174.690 175.510 0.326 0.000 1.102 178 N CA -0.078 53.105 53.050 0.220 0.000 0.967 178 N CB 1.220 40.021 38.487 0.524 0.000 1.078 178 N HN 0.384 nan 8.380 nan 0.000 0.471 179 W N 2.246 123.438 121.300 -0.180 0.000 2.551 179 W HA 0.403 5.019 4.660 -0.073 0.000 0.330 179 W C -0.514 176.108 176.519 0.171 0.000 1.063 179 W CA -0.524 56.884 57.345 0.106 0.000 1.222 179 W CB 0.420 29.867 29.460 -0.022 0.000 1.349 179 W HN 0.360 nan 8.180 nan 0.000 0.536 180 Y N 2.115 122.967 120.300 0.919 0.000 2.499 180 Y HA 0.447 4.956 4.550 -0.069 0.000 0.347 180 Y C -0.819 175.309 175.900 0.381 0.000 0.987 180 Y CA -1.461 57.054 58.100 0.692 0.000 1.044 180 Y CB 1.904 40.657 38.460 0.487 0.000 1.245 180 Y HN 0.299 nan 8.280 nan 0.000 0.461 181 Y N 1.300 121.689 120.300 0.148 0.000 2.477 181 Y HA 0.872 5.389 4.550 -0.055 0.000 0.347 181 Y C -1.368 174.554 175.900 0.035 0.000 0.981 181 Y CA -1.185 56.762 58.100 -0.255 0.000 1.033 181 Y CB 1.601 39.644 38.460 -0.696 0.000 1.245 181 Y HN 0.786 nan 8.280 nan 0.000 0.455 182 A N 4.039 126.568 122.820 -0.486 0.000 2.587 182 A HA 0.731 5.020 4.320 -0.052 0.000 0.293 182 A C -1.890 175.245 177.584 -0.748 0.000 1.087 182 A CA -0.331 51.539 52.037 -0.279 0.000 0.692 182 A CB 1.607 20.664 19.000 0.095 0.000 1.291 182 A HN 0.840 nan 8.150 nan 0.000 0.407 183 D N -0.973 119.018 120.400 -0.681 0.000 2.626 183 D HA 0.364 4.973 4.640 -0.052 0.000 0.278 183 D C 0.407 175.979 176.300 -1.214 0.000 1.211 183 D CA -0.044 53.250 54.000 -1.178 0.000 0.903 183 D CB 1.068 41.569 40.800 -0.498 0.000 1.408 183 D HN 0.746 nan 8.370 nan 0.000 0.454 184 V N 0.462 119.680 119.914 -1.159 0.000 2.688 184 V HA -0.172 3.917 4.120 -0.052 0.000 0.256 184 V C 0.680 176.685 176.094 -0.148 0.000 1.084 184 V CA 1.789 63.826 62.300 -0.437 0.000 1.103 184 V CB -0.790 30.944 31.823 -0.149 0.000 0.688 184 V HN 0.510 nan 8.190 nan 0.000 0.480 185 N N 0.174 118.786 118.700 -0.147 0.000 2.398 185 N HA 0.144 4.853 4.740 -0.052 0.000 0.188 185 N C 1.421 176.912 175.510 -0.031 0.000 1.122 185 N CA 0.998 54.022 53.050 -0.044 0.000 0.866 185 N CB 0.746 39.231 38.487 -0.005 0.000 0.970 185 N HN 0.678 nan 8.380 nan 0.000 0.462 186 G N 0.573 109.340 108.800 -0.055 0.000 2.175 186 G HA2 -0.236 3.693 3.960 -0.052 0.000 0.244 186 G HA3 -0.236 3.693 3.960 -0.052 0.000 0.244 186 G C -0.087 174.791 174.900 -0.038 0.000 0.982 186 G CA -0.457 44.633 45.100 -0.017 0.000 0.641 186 G HN 0.257 nan 8.290 nan 0.000 0.527 187 N N 0.804 119.482 118.700 -0.037 0.000 2.518 187 N HA 0.574 5.283 4.740 -0.052 0.000 0.266 187 N C 0.559 176.093 175.510 0.040 0.000 1.196 187 N CA 0.819 53.824 53.050 -0.074 0.000 0.947 187 N CB 1.234 39.763 38.487 0.069 0.000 1.098 187 N HN 0.839 nan 8.380 nan 0.000 0.450 188 I N -2.855 117.670 120.570 -0.076 0.000 2.865 188 I HA 0.875 5.014 4.170 -0.052 0.000 0.302 188 I C 0.004 176.154 176.117 0.055 0.000 1.140 188 I CA -1.011 60.363 61.300 0.124 0.000 1.021 188 I CB 2.421 40.476 38.000 0.093 0.000 1.233 188 I HN 0.415 nan 8.210 nan 0.000 0.427 189 G N 2.482 111.483 108.800 0.335 0.000 2.692 189 G HA2 0.620 4.549 3.960 -0.052 0.000 0.291 189 G HA3 0.620 4.549 3.960 -0.052 0.000 0.291 189 G C -2.576 172.726 174.900 0.670 0.000 1.423 189 G CA -0.658 44.622 45.100 0.300 0.000 0.843 189 G HN 0.839 nan 8.290 nan 0.000 0.486 190 Y N 0.014 120.648 120.300 0.556 0.000 2.479 190 Y HA 0.672 5.185 4.550 -0.062 0.000 0.338 190 Y C -1.573 174.617 175.900 0.484 0.000 1.055 190 Y CA -1.048 57.322 58.100 0.451 0.000 1.023 190 Y CB 2.222 40.843 38.460 0.269 0.000 1.287 190 Y HN 0.565 nan 8.280 nan 0.000 0.447 191 V N 5.277 125.026 119.914 -0.274 0.000 2.623 191 V HA 0.187 4.276 4.120 -0.052 0.000 0.304 191 V C -1.126 174.558 176.094 -0.683 0.000 1.054 191 V CA -0.842 61.205 62.300 -0.422 0.000 0.882 191 V CB 1.450 33.220 31.823 -0.087 0.000 1.002 191 V HN 0.842 nan 8.190 nan 0.000 0.424 192 H N 3.660 122.256 119.070 -0.789 0.000 3.118 192 H HA 0.418 4.940 4.556 -0.057 0.000 0.266 192 H C 0.727 175.901 175.328 -0.257 0.000 1.465 192 H CA 0.241 56.020 56.048 -0.449 0.000 1.460 192 H CB 0.228 29.730 29.762 -0.434 0.000 1.661 192 H HN 0.854 nan 8.280 nan 0.000 0.516 193 T N 1.416 115.685 114.554 -0.476 0.000 2.788 193 T HA 0.634 4.953 4.350 -0.052 0.000 0.287 193 T C 0.582 175.065 174.700 -0.362 0.000 1.007 193 T CA -0.009 61.819 62.100 -0.453 0.000 1.005 193 T CB 1.328 69.666 68.868 -0.883 0.000 1.012 193 T HN 0.914 nan 8.240 nan 0.000 0.530 194 G N -0.662 107.940 108.800 -0.330 0.000 2.335 194 G HA2 0.513 4.442 3.960 -0.052 0.000 0.592 194 G HA3 0.513 4.442 3.960 -0.052 0.000 0.592 194 G C -0.651 173.902 174.900 -0.577 0.000 1.442 194 G CA -0.522 44.290 45.100 -0.481 0.000 0.976 194 G HN 1.255 nan 8.290 nan 0.000 0.652 195 A N 0.534 123.009 122.820 -0.575 0.000 2.366 195 A HA 0.792 5.081 4.320 -0.052 0.000 0.272 195 A C -0.835 176.278 177.584 -0.784 0.000 1.135 195 A CA -0.058 51.718 52.037 -0.435 0.000 0.804 195 A CB 0.227 19.116 19.000 -0.184 0.000 1.064 195 A HN 1.158 nan 8.150 nan 0.000 0.499 196 Y N 2.656 122.920 120.300 -0.059 0.000 2.462 196 Y HA 0.482 4.996 4.550 -0.061 0.000 0.346 196 Y C -2.146 173.586 175.900 -0.280 0.000 0.976 196 Y CA -2.605 55.417 58.100 -0.130 0.000 1.044 196 Y CB 2.009 40.452 38.460 -0.028 0.000 1.230 196 Y HN 0.519 nan 8.280 nan 0.000 0.455 197 P HA -0.010 nan 4.420 nan 0.000 0.271 197 P C -0.631 176.434 177.300 -0.392 0.000 1.216 197 P CA -0.063 62.565 63.100 -0.787 0.000 0.776 197 P CB 1.283 31.751 31.700 -2.054 0.000 0.881 198 D N 3.227 123.496 120.400 -0.219 0.000 2.441 198 D HA 0.124 4.733 4.640 -0.052 0.000 0.221 198 D C 0.013 176.318 176.300 0.007 0.000 1.156 198 D CA -0.322 53.641 54.000 -0.062 0.000 0.896 198 D CB 0.036 40.845 40.800 0.015 0.000 1.028 198 D HN 0.167 nan 8.370 nan 0.000 0.509 199 R N 2.416 122.909 120.500 -0.013 0.000 2.531 199 R HA 0.233 4.542 4.340 -0.052 0.000 0.273 199 R C 0.629 177.084 176.300 0.258 0.000 1.070 199 R CA -0.796 55.406 56.100 0.170 0.000 1.112 199 R CB 0.767 31.042 30.300 -0.041 0.000 1.049 199 R HN 0.405 nan 8.270 nan 0.000 0.508 200 Q N 0.873 120.921 119.800 0.412 0.000 2.395 200 Q HA -0.020 4.288 4.340 -0.052 0.000 0.271 200 Q C 0.162 176.341 176.000 0.298 0.000 1.026 200 Q CA 0.284 56.254 55.803 0.279 0.000 0.900 200 Q CB 0.862 29.707 28.738 0.178 0.000 1.266 200 Q HN 0.554 nan 8.270 nan 0.000 0.430 201 S N 0.219 116.021 115.700 0.170 0.000 2.558 201 S HA 0.206 4.645 4.470 -0.052 0.000 0.293 201 S C 1.122 175.901 174.600 0.298 0.000 1.292 201 S CA 1.024 59.327 58.200 0.173 0.000 1.063 201 S CB -0.203 63.053 63.200 0.093 0.000 0.831 201 S HN 0.847 nan 8.310 nan 0.000 0.499 202 G N 3.136 112.106 108.800 0.284 0.000 2.176 202 G HA2 -0.266 3.662 3.960 -0.052 0.000 0.253 202 G HA3 -0.266 3.662 3.960 -0.052 0.000 0.253 202 G C 0.075 175.190 174.900 0.359 0.000 0.979 202 G CA 0.581 45.874 45.100 0.322 0.000 0.641 202 G HN 1.102 nan 8.290 nan 0.000 0.530 203 H N 1.128 120.386 119.070 0.313 0.000 2.944 203 H HA 0.418 4.943 4.556 -0.052 0.000 0.278 203 H C -0.568 174.777 175.328 0.029 0.000 1.083 203 H CA -0.455 55.682 56.048 0.148 0.000 1.479 203 H CB 0.492 30.440 29.762 0.311 0.000 1.486 203 H HN 0.116 nan 8.280 nan 0.000 0.493 204 D N 7.645 128.185 120.400 0.234 0.000 2.352 204 D HA 0.027 4.636 4.640 -0.052 0.000 0.245 204 D C -1.530 174.879 176.300 0.181 0.000 1.224 204 D CA -2.138 51.936 54.000 0.124 0.000 0.879 204 D CB 1.531 42.344 40.800 0.022 0.000 1.057 204 D HN 0.498 nan 8.370 nan 0.000 0.491 205 P HA -0.049 nan 4.420 nan 0.000 0.239 205 P C 0.731 178.048 177.300 0.029 0.000 1.184 205 P CA 0.403 63.493 63.100 -0.016 0.000 0.760 205 P CB 0.359 31.988 31.700 -0.118 0.000 0.884 206 R N -0.957 119.559 120.500 0.027 0.000 2.280 206 R HA 0.277 4.585 4.340 -0.052 0.000 0.195 206 R C 0.843 177.155 176.300 0.021 0.000 0.935 206 R CA 0.263 56.377 56.100 0.025 0.000 1.033 206 R CB 0.031 30.347 30.300 0.027 0.000 0.964 206 R HN 0.250 nan 8.270 nan 0.000 0.489 207 L N 0.359 121.586 121.223 0.006 0.000 2.371 207 L HA 0.504 4.813 4.340 -0.052 0.000 0.262 207 L C -2.455 174.365 176.870 -0.084 0.000 1.006 207 L CA -2.725 52.093 54.840 -0.037 0.000 0.818 207 L CB 1.885 43.907 42.059 -0.061 0.000 1.354 207 L HN -0.275 nan 8.230 nan 0.000 0.415 208 P HA 0.150 nan 4.420 nan 0.000 0.271 208 P C -1.170 175.939 177.300 -0.319 0.000 1.233 208 P CA -0.291 62.714 63.100 -0.158 0.000 0.789 208 P CB 0.679 32.358 31.700 -0.034 0.000 0.951 209 V N -2.312 117.311 119.914 -0.486 0.000 2.914 209 V HA 0.651 4.740 4.120 -0.052 0.000 0.314 209 V C -2.808 173.057 176.094 -0.383 0.000 1.084 209 V CA -3.254 58.659 62.300 -0.645 0.000 0.963 209 V CB 1.488 32.722 31.823 -0.981 0.000 1.025 209 V HN 0.283 nan 8.190 nan 0.000 0.432 210 P HA 0.238 nan 4.420 nan 0.000 0.266 210 P C 0.791 178.197 177.300 0.176 0.000 1.195 210 P CA 0.530 63.642 63.100 0.021 0.000 0.768 210 P CB 0.733 32.517 31.700 0.140 0.000 0.838 211 G N 0.805 109.717 108.800 0.187 0.000 3.189 211 G HA2 -0.053 3.876 3.960 -0.052 0.000 0.225 211 G HA3 -0.053 3.876 3.960 -0.052 0.000 0.225 211 G C 0.922 176.101 174.900 0.465 0.000 1.159 211 G CA 0.113 45.376 45.100 0.270 0.000 0.763 211 G HN 0.536 nan 8.290 nan 0.000 0.549 212 T N -2.866 111.878 114.554 0.317 0.000 3.163 212 T HA 0.367 4.686 4.350 -0.052 0.000 0.260 212 T C 1.824 176.639 174.700 0.192 0.000 1.156 212 T CA 1.137 63.376 62.100 0.232 0.000 1.072 212 T CB 0.176 69.103 68.868 0.099 0.000 0.937 212 T HN 0.952 nan 8.240 nan 0.000 0.528 213 G N 1.697 110.680 108.800 0.304 0.000 2.612 213 G HA2 -0.249 3.679 3.960 -0.052 0.000 0.200 213 G HA3 -0.249 3.679 3.960 -0.052 0.000 0.200 213 G C 0.800 175.754 174.900 0.090 0.000 1.053 213 G CA 0.248 45.427 45.100 0.131 0.000 0.707 213 G HN 0.500 nan 8.290 nan 0.000 0.497 214 K N -0.179 120.225 120.400 0.006 0.000 2.360 214 K HA -0.008 4.281 4.320 -0.052 0.000 0.201 214 K C 1.419 177.806 176.600 -0.356 0.000 1.046 214 K CA 1.394 57.556 56.287 -0.208 0.000 0.945 214 K CB -0.217 32.093 32.500 -0.317 0.000 0.750 214 K HN 0.580 nan 8.250 nan 0.000 0.464 215 W N 1.575 122.955 121.300 0.133 0.000 3.132 215 W HA 0.180 4.809 4.660 -0.052 0.000 0.364 215 W C -0.520 176.201 176.519 0.336 0.000 1.129 215 W CA -0.960 56.468 57.345 0.140 0.000 1.815 215 W CB 0.479 29.915 29.460 -0.040 0.000 1.099 215 W HN -0.101 nan 8.180 nan 0.000 0.605 216 D N 0.364 121.058 120.400 0.491 0.000 2.472 216 D HA -0.089 4.520 4.640 -0.052 0.000 0.237 216 D C 0.491 177.086 176.300 0.492 0.000 1.141 216 D CA 0.383 54.648 54.000 0.441 0.000 0.875 216 D CB 0.497 41.477 40.800 0.299 0.000 1.192 216 D HN -0.199 nan 8.370 nan 0.000 0.450 217 W N 1.876 123.421 121.300 0.409 0.000 2.209 217 W HA 0.001 4.628 4.660 -0.055 0.000 0.344 217 W C 1.522 178.150 176.519 0.181 0.000 1.285 217 W CA -0.411 57.111 57.345 0.295 0.000 1.267 217 W CB -0.143 29.468 29.460 0.251 0.000 1.167 217 W HN 0.442 nan 8.180 nan 0.000 0.574 218 K N 1.277 121.894 120.400 0.361 0.000 2.296 218 K HA 0.193 4.482 4.320 -0.052 0.000 0.200 218 K C 1.158 177.867 176.600 0.183 0.000 1.048 218 K CA 1.006 57.419 56.287 0.210 0.000 0.966 218 K CB 0.246 32.832 32.500 0.143 0.000 0.754 218 K HN 0.631 nan 8.250 nan 0.000 0.466 219 G N 0.252 109.182 108.800 0.216 0.000 2.398 219 G HA2 0.135 4.064 3.960 -0.052 0.000 0.251 219 G HA3 0.135 4.064 3.960 -0.052 0.000 0.251 219 G C -1.869 173.088 174.900 0.096 0.000 1.277 219 G CA -1.033 44.162 45.100 0.160 0.000 0.927 219 G HN -0.024 nan 8.290 nan 0.000 0.477 220 L N 0.770 122.021 121.223 0.046 0.000 2.334 220 L HA 0.602 4.910 4.340 -0.052 0.000 0.273 220 L C 0.386 177.260 176.870 0.006 0.000 1.013 220 L CA -0.904 53.928 54.840 -0.012 0.000 0.816 220 L CB 1.736 43.788 42.059 -0.012 0.000 1.278 220 L HN 0.422 nan 8.230 nan 0.000 0.431 221 L N 2.407 123.636 121.223 0.009 0.000 2.461 221 L HA 0.212 4.520 4.340 -0.052 0.000 0.272 221 L C -1.938 174.963 176.870 0.053 0.000 1.197 221 L CA -1.490 53.374 54.840 0.039 0.000 0.836 221 L CB 0.026 42.125 42.059 0.068 0.000 1.105 221 L HN 0.331 nan 8.230 nan 0.000 0.477 222 P HA 0.003 nan 4.420 nan 0.000 0.274 222 P C 0.253 177.611 177.300 0.097 0.000 1.246 222 P CA -0.422 62.717 63.100 0.064 0.000 0.795 222 P CB 0.427 32.155 31.700 0.046 0.000 1.006 223 F N 1.327 121.247 119.950 -0.051 0.000 2.269 223 F HA -0.141 4.352 4.527 -0.056 0.000 0.301 223 F C 2.030 177.800 175.800 -0.050 0.000 1.082 223 F CA 1.408 59.363 58.000 -0.075 0.000 1.360 223 F CB -0.325 38.599 39.000 -0.127 0.000 1.041 223 F HN 0.345 nan 8.300 nan 0.000 0.512 224 E N -0.092 120.069 120.200 -0.066 0.000 2.160 224 E HA -0.231 4.087 4.350 -0.052 0.000 0.195 224 E C 1.972 178.474 176.600 -0.164 0.000 0.991 224 E CA 1.695 58.019 56.400 -0.127 0.000 0.810 224 E CB -0.218 29.466 29.700 -0.027 0.000 0.742 224 E HN 0.280 nan 8.360 nan 0.000 0.466 225 M N 0.497 120.032 119.600 -0.108 0.000 2.419 225 M HA 0.036 4.485 4.480 -0.052 0.000 0.264 225 M C 0.063 176.300 176.300 -0.106 0.000 1.082 225 M CA 0.417 55.678 55.300 -0.065 0.000 1.119 225 M CB -1.099 31.505 32.600 0.006 0.000 1.398 225 M HN -0.052 nan 8.290 nan 0.000 0.453 226 N N 1.778 120.346 118.700 -0.219 0.000 2.447 226 N HA 0.088 4.797 4.740 -0.052 0.000 0.263 226 N C -2.485 172.844 175.510 -0.301 0.000 1.226 226 N CA -0.650 52.252 53.050 -0.245 0.000 0.906 226 N CB 0.003 38.260 38.487 -0.384 0.000 1.060 226 N HN -0.003 nan 8.380 nan 0.000 0.468 227 P HA -0.009 nan 4.420 nan 0.000 0.262 227 P C -0.695 176.467 177.300 -0.229 0.000 1.182 227 P CA 0.401 63.357 63.100 -0.241 0.000 0.761 227 P CB 0.382 31.862 31.700 -0.368 0.000 0.795 228 K N 0.880 121.223 120.400 -0.096 0.000 2.568 228 K HA 0.805 5.093 4.320 -0.052 0.000 0.273 228 K C -2.002 174.704 176.600 0.175 0.000 0.951 228 K CA -1.116 55.184 56.287 0.022 0.000 0.854 228 K CB 2.007 34.526 32.500 0.032 0.000 1.424 228 K HN 0.190 nan 8.250 nan 0.000 0.427 229 V N 1.945 122.039 119.914 0.299 0.000 2.891 229 V HA 0.495 4.583 4.120 -0.052 0.000 0.304 229 V C -2.284 173.847 176.094 0.063 0.000 1.171 229 V CA -0.556 61.855 62.300 0.186 0.000 0.943 229 V CB 1.990 33.908 31.823 0.158 0.000 1.037 229 V HN 0.807 nan 8.190 nan 0.000 0.427 230 Y N 6.281 126.390 120.300 -0.319 0.000 2.350 230 Y HA 0.535 5.053 4.550 -0.054 0.000 0.338 230 Y C 0.461 176.146 175.900 -0.359 0.000 0.961 230 Y CA -0.885 56.799 58.100 -0.693 0.000 1.100 230 Y CB 1.304 39.049 38.460 -1.192 0.000 1.179 230 Y HN 0.842 nan 8.280 nan 0.000 0.454 231 N N 5.373 123.672 118.700 -0.668 0.000 2.642 231 N HA -0.147 4.561 4.740 -0.052 0.000 0.269 231 N C -2.746 172.622 175.510 -0.237 0.000 1.073 231 N CA 0.726 53.494 53.050 -0.469 0.000 0.748 231 N CB -0.745 37.385 38.487 -0.595 0.000 0.894 231 N HN 0.499 nan 8.380 nan 0.000 0.548 232 P HA -0.001 nan 4.420 nan 0.000 0.269 232 P C 0.713 177.940 177.300 -0.122 0.000 1.209 232 P CA -0.016 63.009 63.100 -0.125 0.000 0.776 232 P CB 0.774 32.394 31.700 -0.134 0.000 0.876 233 Q N 1.242 120.982 119.800 -0.101 0.000 2.197 233 Q HA -0.169 4.140 4.340 -0.052 0.000 0.207 233 Q C 2.136 178.085 176.000 -0.086 0.000 0.984 233 Q CA 2.151 57.906 55.803 -0.080 0.000 0.869 233 Q CB -0.526 28.174 28.738 -0.063 0.000 0.906 233 Q HN 0.652 nan 8.270 nan 0.000 0.426 234 S N -0.614 115.001 115.700 -0.142 0.000 2.419 234 S HA -0.034 4.405 4.470 -0.052 0.000 0.233 234 S C 1.685 176.242 174.600 -0.073 0.000 1.016 234 S CA 0.843 58.939 58.200 -0.174 0.000 0.974 234 S CB -0.241 62.678 63.200 -0.467 0.000 0.786 234 S HN 0.602 nan 8.310 nan 0.000 0.492 235 G N 0.127 108.882 108.800 -0.074 0.000 2.176 235 G HA2 -0.221 3.708 3.960 -0.052 0.000 0.253 235 G HA3 -0.221 3.708 3.960 -0.052 0.000 0.253 235 G C -0.082 174.896 174.900 0.130 0.000 0.979 235 G CA 0.495 45.610 45.100 0.025 0.000 0.641 235 G HN 1.367 nan 8.290 nan 0.000 0.530 236 Y N -1.733 118.566 120.300 -0.002 0.000 2.638 236 Y HA 0.785 5.302 4.550 -0.056 0.000 0.335 236 Y C -0.972 174.950 175.900 0.037 0.000 1.155 236 Y CA -2.413 55.702 58.100 0.026 0.000 1.046 236 Y CB 1.077 39.550 38.460 0.021 0.000 1.303 236 Y HN 0.182 nan 8.280 nan 0.000 0.460 237 I N 2.652 123.388 120.570 0.276 0.000 2.468 237 I HA 0.769 4.908 4.170 -0.052 0.000 0.285 237 I C -0.832 175.461 176.117 0.294 0.000 1.039 237 I CA -1.008 60.402 61.300 0.183 0.000 1.074 237 I CB 1.771 39.908 38.000 0.229 0.000 1.228 237 I HN 0.903 nan 8.210 nan 0.000 0.436 238 A N 6.068 129.047 122.820 0.265 0.000 2.371 238 A HA 0.783 5.072 4.320 -0.052 0.000 0.311 238 A C -1.130 176.550 177.584 0.160 0.000 1.068 238 A CA -0.583 51.606 52.037 0.253 0.000 0.744 238 A CB 1.827 21.003 19.000 0.294 0.000 1.239 238 A HN 0.701 nan 8.150 nan 0.000 0.435 239 N N 1.335 120.139 118.700 0.173 0.000 2.308 239 N HA 0.299 5.008 4.740 -0.052 0.000 0.283 239 N C -2.083 173.620 175.510 0.321 0.000 1.105 239 N CA -0.187 53.000 53.050 0.230 0.000 0.840 239 N CB 1.927 40.608 38.487 0.323 0.000 1.633 239 N HN 0.698 nan 8.380 nan 0.000 0.476 240 W N 3.352 124.748 121.300 0.160 0.000 1.139 240 W HA 0.451 5.056 4.660 -0.091 0.000 0.302 240 W C 0.225 176.873 176.519 0.215 0.000 0.847 240 W CA -0.208 57.236 57.345 0.166 0.000 1.982 240 W CB -1.034 28.489 29.460 0.106 0.000 1.803 240 W HN 0.825 nan 8.180 nan 0.000 0.492 241 A N 1.734 124.902 122.820 0.579 0.000 2.945 241 A HA -0.294 3.995 4.320 -0.052 0.000 0.251 241 A C 0.632 178.585 177.584 0.615 0.000 1.355 241 A CA 1.623 54.052 52.037 0.652 0.000 0.905 241 A CB -2.305 17.008 19.000 0.521 0.000 1.104 241 A HN 0.636 nan 8.150 nan 0.000 0.733 242 N N -0.030 118.857 118.700 0.313 0.000 2.448 242 N HA 0.480 5.189 4.740 -0.052 0.000 0.274 242 N C 0.284 175.341 175.510 -0.756 0.000 1.239 242 N CA 0.233 53.221 53.050 -0.102 0.000 0.982 242 N CB 0.766 39.201 38.487 -0.086 0.000 1.199 242 N HN 0.659 nan 8.380 nan 0.000 0.576 243 S N -0.414 114.370 115.700 -1.525 0.000 2.549 243 S HA 0.112 4.550 4.470 -0.052 0.000 0.286 243 S C -1.502 172.667 174.600 -0.718 0.000 1.314 243 S CA -0.985 56.174 58.200 -1.735 0.000 1.062 243 S CB 0.213 62.847 63.200 -0.944 0.000 0.865 243 S HN 0.417 nan 8.310 nan 0.000 0.498 244 P HA -0.000 nan 4.420 nan 0.000 0.216 244 P C -0.103 177.112 177.300 -0.142 0.000 1.153 244 P CA 0.878 63.846 63.100 -0.220 0.000 0.844 244 P CB 0.164 31.579 31.700 -0.475 0.000 0.787 245 Q N -1.645 118.054 119.800 -0.169 0.000 2.479 245 Q HA 0.200 4.508 4.340 -0.052 0.000 0.276 245 Q C -1.083 174.920 176.000 0.005 0.000 0.989 245 Q CA -0.923 54.843 55.803 -0.061 0.000 0.864 245 Q CB 1.450 30.150 28.738 -0.064 0.000 1.444 245 Q HN -0.261 nan 8.270 nan 0.000 0.388 246 K N 2.041 122.446 120.400 0.009 0.000 2.524 246 K HA -0.094 4.194 4.320 -0.052 0.000 0.279 246 K C -0.669 175.973 176.600 0.069 0.000 0.993 246 K CA 1.367 57.674 56.287 0.033 0.000 1.030 246 K CB 0.243 32.755 32.500 0.021 0.000 0.891 246 K HN 0.738 nan 8.250 nan 0.000 0.488 247 D N 0.951 121.402 120.400 0.084 0.000 2.911 247 D HA -0.264 4.345 4.640 -0.052 0.000 0.199 247 D C -0.705 175.661 176.300 0.110 0.000 1.041 247 D CA 1.048 55.098 54.000 0.084 0.000 1.013 247 D CB -1.460 39.375 40.800 0.058 0.000 1.093 247 D HN 0.568 nan 8.370 nan 0.000 0.431 248 Y N 2.678 122.998 120.300 0.033 0.000 2.393 248 Y HA 0.367 4.882 4.550 -0.058 0.000 0.338 248 Y C -1.863 174.155 175.900 0.196 0.000 1.029 248 Y CA -1.652 56.473 58.100 0.042 0.000 1.239 248 Y CB 0.877 39.306 38.460 -0.052 0.000 1.170 248 Y HN -0.154 nan 8.280 nan 0.000 0.515 249 P HA 0.258 nan 4.420 nan 0.000 0.276 249 P C -1.036 176.151 177.300 -0.188 0.000 1.230 249 P CA -0.225 62.739 63.100 -0.226 0.000 0.776 249 P CB 1.337 32.868 31.700 -0.281 0.000 0.888 250 A N 2.996 125.740 122.820 -0.126 0.000 2.272 250 A HA 0.373 4.661 4.320 -0.052 0.000 0.275 250 A C 0.719 178.113 177.584 -0.316 0.000 1.096 250 A CA -0.394 51.309 52.037 -0.557 0.000 0.822 250 A CB -0.199 18.258 19.000 -0.905 0.000 1.088 250 A HN 0.616 nan 8.150 nan 0.000 0.495 251 S N -0.783 114.696 115.700 -0.369 0.000 2.553 251 S HA -0.056 4.383 4.470 -0.052 0.000 0.293 251 S C 0.811 175.321 174.600 -0.149 0.000 1.296 251 S CA 0.665 58.730 58.200 -0.226 0.000 1.046 251 S CB 0.017 63.000 63.200 -0.361 0.000 0.810 251 S HN 0.759 nan 8.310 nan 0.000 0.505 252 D N 2.925 123.276 120.400 -0.081 0.000 2.349 252 D HA 0.035 4.643 4.640 -0.052 0.000 0.224 252 D C 0.473 176.740 176.300 -0.055 0.000 1.029 252 D CA 0.099 54.073 54.000 -0.043 0.000 0.879 252 D CB -0.520 40.274 40.800 -0.009 0.000 0.906 252 D HN 0.492 nan 8.370 nan 0.000 0.528 253 L N 1.470 122.619 121.223 -0.124 0.000 2.601 253 L HA -0.013 4.295 4.340 -0.052 0.000 0.277 253 L C 1.140 177.880 176.870 -0.215 0.000 1.219 253 L CA -0.551 54.136 54.840 -0.254 0.000 0.915 253 L CB 0.101 41.999 42.059 -0.268 0.000 1.160 253 L HN 0.100 nan 8.230 nan 0.000 0.494 254 F N 1.734 121.597 119.950 -0.146 0.000 2.333 254 F HA -0.048 4.455 4.527 -0.039 0.000 0.300 254 F C 1.843 177.589 175.800 -0.091 0.000 1.083 254 F CA 0.763 58.694 58.000 -0.116 0.000 1.395 254 F CB -0.651 38.177 39.000 -0.287 0.000 1.056 254 F HN 0.422 nan 8.300 nan 0.000 0.529 255 A N -0.949 121.653 122.820 -0.364 0.000 2.307 255 A HA 0.235 4.524 4.320 -0.052 0.000 0.218 255 A C -0.133 177.421 177.584 -0.051 0.000 1.228 255 A CA -0.131 51.822 52.037 -0.139 0.000 0.857 255 A CB -0.949 17.865 19.000 -0.311 0.000 0.897 255 A HN 0.381 nan 8.150 nan 0.000 0.495 256 F N 0.165 119.989 119.950 -0.210 0.000 2.477 256 F HA 0.681 5.169 4.527 -0.064 0.000 0.335 256 F C -0.989 174.671 175.800 -0.234 0.000 1.130 256 F CA -1.143 56.705 58.000 -0.254 0.000 0.948 256 F CB 1.166 39.961 39.000 -0.341 0.000 1.154 256 F HN -0.069 nan 8.300 nan 0.000 0.439 257 L N 4.960 125.865 121.223 -0.529 0.000 2.422 257 L HA 0.406 4.715 4.340 -0.052 0.000 0.264 257 L C -1.519 175.147 176.870 -0.340 0.000 0.984 257 L CA -0.802 53.865 54.840 -0.287 0.000 0.819 257 L CB 2.263 44.278 42.059 -0.074 0.000 1.330 257 L HN 0.530 nan 8.230 nan 0.000 0.410 258 W N 2.380 123.624 121.300 -0.094 0.000 2.278 258 W HA 0.654 5.270 4.660 -0.074 0.000 0.317 258 W C 0.296 176.803 176.519 -0.019 0.000 1.030 258 W CA -0.942 56.364 57.345 -0.065 0.000 1.334 258 W CB 1.335 30.831 29.460 0.059 0.000 1.215 258 W HN 0.538 nan 8.180 nan 0.000 0.405 259 G N 0.318 109.218 108.800 0.167 0.000 3.176 259 G HA2 0.466 4.395 3.960 -0.052 0.000 0.272 259 G HA3 0.466 4.395 3.960 -0.052 0.000 0.272 259 G C 0.778 175.738 174.900 0.100 0.000 1.349 259 G CA -0.124 45.054 45.100 0.131 0.000 0.953 259 G HN 0.402 nan 8.290 nan 0.000 0.559 260 G N -0.099 108.791 108.800 0.149 0.000 2.442 260 G HA2 0.224 4.153 3.960 -0.052 0.000 0.219 260 G HA3 0.224 4.153 3.960 -0.052 0.000 0.219 260 G C 1.005 175.900 174.900 -0.008 0.000 1.141 260 G CA 1.601 46.804 45.100 0.172 0.000 0.763 260 G HN 1.242 nan 8.290 nan 0.000 0.554 261 A N 0.415 123.138 122.820 -0.161 0.000 2.350 261 A HA 0.526 4.815 4.320 -0.052 0.000 0.293 261 A C -0.628 176.804 177.584 -0.254 0.000 1.231 261 A CA -0.274 51.460 52.037 -0.505 0.000 0.883 261 A CB 0.289 18.888 19.000 -0.667 0.000 1.133 261 A HN 0.225 nan 8.150 nan 0.000 0.533 262 D N 2.112 122.372 120.400 -0.234 0.000 2.990 262 D HA 0.143 4.752 4.640 -0.052 0.000 0.227 262 D C 1.026 177.223 176.300 -0.171 0.000 1.249 262 D CA -0.479 53.422 54.000 -0.164 0.000 0.891 262 D CB 1.288 42.037 40.800 -0.084 0.000 1.647 262 D HN 0.619 nan 8.370 nan 0.000 0.530 263 R N 1.981 122.344 120.500 -0.227 0.000 2.237 263 R HA -0.042 4.267 4.340 -0.052 0.000 0.219 263 R C 1.500 177.808 176.300 0.013 0.000 1.080 263 R CA 0.639 56.580 56.100 -0.264 0.000 0.995 263 R CB -0.306 29.574 30.300 -0.701 0.000 0.875 263 R HN 0.201 nan 8.270 nan 0.000 0.462 264 V N 1.676 121.643 119.914 0.089 0.000 2.759 264 V HA -0.170 3.918 4.120 -0.052 0.000 0.256 264 V C 1.468 177.627 176.094 0.108 0.000 1.080 264 V CA 2.247 64.681 62.300 0.224 0.000 1.101 264 V CB -0.357 31.567 31.823 0.168 0.000 0.698 264 V HN 0.487 nan 8.190 nan 0.000 0.477 265 T N 0.083 114.650 114.554 0.023 0.000 2.833 265 T HA -0.140 4.179 4.350 -0.052 0.000 0.269 265 T C 1.723 176.400 174.700 -0.039 0.000 1.054 265 T CA 1.477 63.565 62.100 -0.020 0.000 1.135 265 T CB -0.239 68.591 68.868 -0.064 0.000 0.869 265 T HN 0.554 nan 8.240 nan 0.000 0.466 266 E N 0.876 121.070 120.200 -0.010 0.000 2.110 266 E HA -0.025 4.294 4.350 -0.052 0.000 0.193 266 E C 2.173 178.708 176.600 -0.108 0.000 0.988 266 E CA 0.773 57.151 56.400 -0.037 0.000 0.804 266 E CB -0.284 29.449 29.700 0.056 0.000 0.745 266 E HN 0.542 nan 8.360 nan 0.000 0.458 267 I N 1.381 121.900 120.570 -0.085 0.000 2.277 267 I HA -0.213 3.926 4.170 -0.052 0.000 0.243 267 I C 1.847 177.780 176.117 -0.307 0.000 1.094 267 I CA 0.882 62.012 61.300 -0.284 0.000 1.393 267 I CB -0.224 37.639 38.000 -0.227 0.000 1.078 267 I HN -0.082 nan 8.210 nan 0.000 0.417 268 D N 0.861 121.165 120.400 -0.160 0.000 2.116 268 D HA -0.246 4.363 4.640 -0.052 0.000 0.193 268 D C 2.131 178.299 176.300 -0.220 0.000 0.998 268 D CA 1.289 55.194 54.000 -0.159 0.000 0.836 268 D CB -0.420 40.400 40.800 0.035 0.000 0.951 268 D HN 0.233 nan 8.370 nan 0.000 0.449 269 R N 0.402 120.803 120.500 -0.165 0.000 2.096 269 R HA -0.113 4.195 4.340 -0.052 0.000 0.240 269 R C 2.461 178.631 176.300 -0.216 0.000 1.139 269 R CA 1.019 57.023 56.100 -0.160 0.000 0.952 269 R CB -0.302 29.916 30.300 -0.137 0.000 0.854 269 R HN 0.194 nan 8.270 nan 0.000 0.436 270 L N 0.357 121.412 121.223 -0.281 0.000 2.109 270 L HA -0.135 4.173 4.340 -0.052 0.000 0.207 270 L C 2.335 178.992 176.870 -0.354 0.000 1.086 270 L CA 0.850 55.501 54.840 -0.317 0.000 0.760 270 L CB -0.283 41.543 42.059 -0.389 0.000 0.910 270 L HN 0.280 nan 8.230 nan 0.000 0.437 271 L N -0.567 120.380 121.223 -0.459 0.000 2.109 271 L HA -0.143 4.166 4.340 -0.052 0.000 0.207 271 L C 2.198 178.838 176.870 -0.384 0.000 1.086 271 L CA 1.188 55.718 54.840 -0.518 0.000 0.760 271 L CB -0.407 41.124 42.059 -0.879 0.000 0.910 271 L HN 0.301 nan 8.230 nan 0.000 0.437 272 E N -0.390 119.620 120.200 -0.315 0.000 2.435 272 E HA -0.173 4.145 4.350 -0.052 0.000 0.195 272 E C 1.956 178.485 176.600 -0.119 0.000 1.029 272 E CA 0.080 56.388 56.400 -0.153 0.000 0.865 272 E CB 0.108 29.767 29.700 -0.069 0.000 0.833 272 E HN 0.457 nan 8.360 nan 0.000 0.510 273 Q N 1.432 121.143 119.800 -0.149 0.000 2.124 273 Q HA -0.099 4.210 4.340 -0.052 0.000 0.202 273 Q C 0.089 176.027 176.000 -0.102 0.000 0.977 273 Q CA 1.104 56.834 55.803 -0.121 0.000 0.850 273 Q CB 0.304 28.958 28.738 -0.140 0.000 0.901 273 Q HN -0.009 nan 8.270 nan 0.000 0.429 274 K N -0.200 120.132 120.400 -0.114 0.000 2.292 274 K HA 0.229 4.518 4.320 -0.052 0.000 0.257 274 K C -2.192 174.365 176.600 -0.072 0.000 0.940 274 K CA -2.038 54.197 56.287 -0.088 0.000 0.811 274 K CB 1.876 34.319 32.500 -0.095 0.000 1.120 274 K HN -0.151 nan 8.250 nan 0.000 0.428 275 P HA -0.157 nan 4.420 nan 0.000 0.215 275 P C -0.474 176.811 177.300 -0.026 0.000 1.157 275 P CA 1.380 64.463 63.100 -0.029 0.000 0.874 275 P CB 0.334 32.020 31.700 -0.023 0.000 0.790 276 R N -1.404 119.078 120.500 -0.031 0.000 2.807 276 R HA 0.612 4.920 4.340 -0.052 0.000 0.276 276 R C -1.127 175.150 176.300 -0.038 0.000 0.979 276 R CA -0.953 55.133 56.100 -0.024 0.000 0.928 276 R CB 1.502 31.795 30.300 -0.012 0.000 1.191 276 R HN -0.135 nan 8.270 nan 0.000 0.471 277 L N 0.638 121.843 121.223 -0.030 0.000 2.362 277 L HA 0.455 4.764 4.340 -0.052 0.000 0.271 277 L C 0.521 177.384 176.870 -0.011 0.000 1.002 277 L CA -0.595 54.223 54.840 -0.036 0.000 0.818 277 L CB 1.989 44.017 42.059 -0.052 0.000 1.298 277 L HN 0.754 nan 8.230 nan 0.000 0.420 278 T N -1.367 113.176 114.554 -0.018 0.000 2.824 278 T HA 0.553 4.872 4.350 -0.052 0.000 0.277 278 T C 1.288 175.986 174.700 -0.003 0.000 0.975 278 T CA -0.067 62.027 62.100 -0.011 0.000 0.966 278 T CB 1.173 70.025 68.868 -0.026 0.000 1.054 278 T HN 0.622 nan 8.240 nan 0.000 0.533 279 A N 0.845 123.658 122.820 -0.011 0.000 1.883 279 A HA -0.125 4.163 4.320 -0.052 0.000 0.217 279 A C 2.037 179.589 177.584 -0.052 0.000 1.186 279 A CA 1.895 53.915 52.037 -0.028 0.000 0.624 279 A CB -1.174 17.780 19.000 -0.076 0.000 0.822 279 A HN 0.910 nan 8.150 nan 0.000 0.444 280 D N -0.476 119.863 120.400 -0.102 0.000 2.144 280 D HA -0.152 4.457 4.640 -0.052 0.000 0.199 280 D C 2.183 178.483 176.300 0.000 0.000 0.984 280 D CA 1.487 55.434 54.000 -0.090 0.000 0.834 280 D CB -0.416 40.313 40.800 -0.119 0.000 0.955 280 D HN 0.665 nan 8.370 nan 0.000 0.465 281 Q N 0.312 120.100 119.800 -0.020 0.000 2.119 281 Q HA -0.010 4.299 4.340 -0.052 0.000 0.201 281 Q C 2.264 178.254 176.000 -0.017 0.000 0.972 281 Q CA 1.174 56.954 55.803 -0.037 0.000 0.847 281 Q CB -0.077 28.624 28.738 -0.060 0.000 0.903 281 Q HN 0.208 nan 8.270 nan 0.000 0.433 282 A N 1.107 123.959 122.820 0.052 0.000 1.902 282 A HA -0.199 4.089 4.320 -0.052 0.000 0.217 282 A C 1.751 179.515 177.584 0.300 0.000 1.181 282 A CA 1.045 53.187 52.037 0.174 0.000 0.623 282 A CB -1.072 18.069 19.000 0.235 0.000 0.818 282 A HN 0.681 nan 8.150 nan 0.000 0.443 283 W N 1.148 122.460 121.300 0.021 0.000 2.358 283 W HA -0.157 4.475 4.660 -0.046 0.000 0.303 283 W C 0.801 177.301 176.519 -0.031 0.000 1.208 283 W CA 1.934 59.272 57.345 -0.012 0.000 1.274 283 W CB -0.287 29.078 29.460 -0.158 0.000 1.138 283 W HN 0.399 nan 8.180 nan 0.000 0.515 284 D N 0.397 120.819 120.400 0.038 0.000 2.265 284 D HA -0.154 4.454 4.640 -0.052 0.000 0.208 284 D C 2.207 178.344 176.300 -0.272 0.000 0.977 284 D CA 1.084 55.003 54.000 -0.135 0.000 0.871 284 D CB -0.437 40.296 40.800 -0.112 0.000 0.925 284 D HN 0.031 nan 8.370 nan 0.000 0.485 285 V N 0.856 120.614 119.914 -0.260 0.000 2.594 285 V HA -0.211 3.878 4.120 -0.052 0.000 0.253 285 V C 2.355 178.214 176.094 -0.392 0.000 1.069 285 V CA 0.865 62.889 62.300 -0.461 0.000 1.082 285 V CB -0.310 30.967 31.823 -0.910 0.000 0.680 285 V HN 0.239 nan 8.190 nan 0.000 0.469 286 I N -0.176 120.266 120.570 -0.214 0.000 2.142 286 I HA -0.270 3.869 4.170 -0.052 0.000 0.240 286 I C 2.739 178.653 176.117 -0.338 0.000 1.078 286 I CA 1.950 63.119 61.300 -0.218 0.000 1.343 286 I CB -0.511 37.209 38.000 -0.468 0.000 1.046 286 I HN 0.214 nan 8.210 nan 0.000 0.405 287 R N 0.644 120.763 120.500 -0.636 0.000 2.096 287 R HA -0.240 4.068 4.340 -0.052 0.000 0.240 287 R C 2.418 178.398 176.300 -0.533 0.000 1.139 287 R CA 1.749 57.204 56.100 -1.076 0.000 0.952 287 R CB -0.112 29.464 30.300 -1.206 0.000 0.854 287 R HN 0.344 nan 8.270 nan 0.000 0.436 288 Q N -0.253 119.305 119.800 -0.403 0.000 2.046 288 Q HA -0.112 4.196 4.340 -0.052 0.000 0.200 288 Q C 2.262 178.134 176.000 -0.213 0.000 0.975 288 Q CA 2.327 57.956 55.803 -0.291 0.000 0.836 288 Q CB -0.712 27.852 28.738 -0.291 0.000 0.896 288 Q HN 0.608 nan 8.270 nan 0.000 0.428 289 T N -1.001 113.418 114.554 -0.226 0.000 2.867 289 T HA -0.108 4.211 4.350 -0.052 0.000 0.268 289 T C 2.015 176.750 174.700 0.058 0.000 1.057 289 T CA 1.561 63.603 62.100 -0.097 0.000 1.136 289 T CB -0.381 68.322 68.868 -0.276 0.000 0.874 289 T HN 0.305 nan 8.240 nan 0.000 0.466 290 S N 1.274 116.970 115.700 -0.006 0.000 2.481 290 S HA 0.053 4.492 4.470 -0.052 0.000 0.231 290 S C 1.978 176.632 174.600 0.091 0.000 0.996 290 S CA 0.112 58.363 58.200 0.085 0.000 0.942 290 S CB -0.364 62.903 63.200 0.112 0.000 0.768 290 S HN 0.595 nan 8.310 nan 0.000 0.520 291 R N -0.055 120.460 120.500 0.026 0.000 2.397 291 R HA 0.306 4.614 4.340 -0.052 0.000 0.241 291 R C 0.102 176.365 176.300 -0.061 0.000 0.914 291 R CA -0.112 55.991 56.100 0.006 0.000 1.071 291 R CB 0.186 30.467 30.300 -0.031 0.000 1.116 291 R HN 0.337 nan 8.270 nan 0.000 0.524 292 Q N 2.167 121.941 119.800 -0.044 0.000 2.307 292 Q HA -0.004 4.305 4.340 -0.052 0.000 0.259 292 Q C -0.747 175.206 176.000 -0.078 0.000 0.998 292 Q CA 0.054 55.791 55.803 -0.109 0.000 0.923 292 Q CB 0.741 29.433 28.738 -0.076 0.000 1.196 292 Q HN -0.007 nan 8.270 nan 0.000 0.416 293 D N 4.195 124.502 120.400 -0.155 0.000 2.450 293 D HA -0.042 4.566 4.640 -0.052 0.000 0.247 293 D C 0.197 176.462 176.300 -0.058 0.000 1.162 293 D CA 0.209 54.190 54.000 -0.032 0.000 0.879 293 D CB 0.852 41.675 40.800 0.038 0.000 1.163 293 D HN 0.761 nan 8.370 nan 0.000 0.472 294 L N 3.512 124.710 121.223 -0.042 0.000 2.567 294 L HA 0.053 4.362 4.340 -0.052 0.000 0.225 294 L C 1.778 178.611 176.870 -0.061 0.000 1.119 294 L CA -0.010 54.769 54.840 -0.103 0.000 0.871 294 L CB -0.142 41.801 42.059 -0.192 0.000 1.036 294 L HN 0.369 nan 8.230 nan 0.000 0.459 295 N N -0.188 118.559 118.700 0.080 0.000 2.368 295 N HA -0.014 4.695 4.740 -0.052 0.000 0.178 295 N C 1.776 177.416 175.510 0.217 0.000 1.076 295 N CA 0.285 53.466 53.050 0.218 0.000 0.889 295 N CB 0.424 39.206 38.487 0.491 0.000 1.040 295 N HN 0.142 nan 8.380 nan 0.000 0.463 296 L N 2.574 123.891 121.223 0.157 0.000 1.997 296 L HA -0.165 4.143 4.340 -0.052 0.000 0.216 296 L C 2.469 179.352 176.870 0.023 0.000 1.074 296 L CA 1.801 56.707 54.840 0.110 0.000 0.763 296 L CB -0.556 41.495 42.059 -0.013 0.000 0.890 296 L HN 0.046 nan 8.230 nan 0.000 0.434 297 R N -0.783 119.678 120.500 -0.065 0.000 2.105 297 R HA -0.160 4.149 4.340 -0.052 0.000 0.239 297 R C 2.241 178.468 176.300 -0.121 0.000 1.135 297 R CA 1.835 57.876 56.100 -0.098 0.000 0.967 297 R CB -0.327 29.892 30.300 -0.135 0.000 0.861 297 R HN 0.511 nan 8.270 nan 0.000 0.442 298 L N -0.773 120.309 121.223 -0.234 0.000 2.109 298 L HA -0.072 4.237 4.340 -0.052 0.000 0.207 298 L C 1.437 178.091 176.870 -0.360 0.000 1.086 298 L CA 1.075 55.622 54.840 -0.487 0.000 0.760 298 L CB -0.151 41.321 42.059 -0.978 0.000 0.910 298 L HN 0.175 nan 8.230 nan 0.000 0.437 299 F N -2.042 118.012 119.950 0.173 0.000 2.724 299 F HA 0.105 4.600 4.527 -0.054 0.000 0.306 299 F C 1.711 177.515 175.800 0.008 0.000 1.100 299 F CA -0.338 57.766 58.000 0.174 0.000 1.255 299 F CB -0.131 39.025 39.000 0.260 0.000 1.072 299 F HN -0.155 nan 8.300 nan 0.000 0.589 300 L N 2.058 123.352 121.223 0.119 0.000 2.042 300 L HA -0.056 4.252 4.340 -0.052 0.000 0.210 300 L C -0.791 176.094 176.870 0.025 0.000 1.076 300 L CA 2.318 57.177 54.840 0.032 0.000 0.749 300 L CB -1.611 40.462 42.059 0.023 0.000 0.893 300 L HN -0.098 nan 8.230 nan 0.000 0.432 301 P HA -0.115 nan 4.420 nan 0.000 0.215 301 P C 1.665 178.994 177.300 0.049 0.000 1.157 301 P CA 1.882 65.006 63.100 0.039 0.000 0.868 301 P CB -0.123 31.605 31.700 0.047 0.000 0.788 302 T N -0.249 114.369 114.554 0.106 0.000 2.684 302 T HA -0.132 4.186 4.350 -0.052 0.000 0.267 302 T C 1.741 176.481 174.700 0.066 0.000 1.036 302 T CA 1.182 63.361 62.100 0.132 0.000 1.148 302 T CB -0.988 68.062 68.868 0.305 0.000 0.863 302 T HN 0.042 nan 8.240 nan 0.000 0.436 303 L N 0.526 121.738 121.223 -0.018 0.000 2.046 303 L HA -0.147 4.162 4.340 -0.052 0.000 0.208 303 L C 2.883 179.711 176.870 -0.069 0.000 1.077 303 L CA 1.411 56.170 54.840 -0.134 0.000 0.747 303 L CB -0.505 41.370 42.059 -0.305 0.000 0.896 303 L HN 0.313 nan 8.230 nan 0.000 0.432 304 Q N -0.550 119.225 119.800 -0.041 0.000 2.079 304 Q HA -0.151 4.157 4.340 -0.052 0.000 0.200 304 Q C 2.450 178.439 176.000 -0.020 0.000 0.974 304 Q CA 1.455 57.239 55.803 -0.031 0.000 0.840 304 Q CB -0.234 28.491 28.738 -0.022 0.000 0.898 304 Q HN 0.554 nan 8.270 nan 0.000 0.430 305 A N 1.109 123.925 122.820 -0.007 0.000 1.902 305 A HA -0.127 4.161 4.320 -0.052 0.000 0.217 305 A C 2.283 179.863 177.584 -0.007 0.000 1.181 305 A CA 1.613 53.646 52.037 -0.006 0.000 0.623 305 A CB -0.825 18.174 19.000 -0.001 0.000 0.818 305 A HN 0.395 nan 8.150 nan 0.000 0.443 306 A N -0.613 122.209 122.820 0.004 0.000 2.015 306 A HA -0.030 4.259 4.320 -0.052 0.000 0.219 306 A C 2.173 179.758 177.584 0.000 0.000 1.163 306 A CA 2.244 54.288 52.037 0.012 0.000 0.646 306 A CB -0.883 18.147 19.000 0.049 0.000 0.806 306 A HN 0.803 nan 8.150 nan 0.000 0.448 307 T N -2.990 111.555 114.554 -0.015 0.000 3.054 307 T HA 0.086 4.405 4.350 -0.052 0.000 0.255 307 T C 1.646 176.327 174.700 -0.031 0.000 1.035 307 T CA 0.870 62.954 62.100 -0.027 0.000 0.941 307 T CB -0.267 68.574 68.868 -0.044 0.000 1.026 307 T HN 0.549 nan 8.240 nan 0.000 0.533 308 S N 1.419 117.104 115.700 -0.026 0.000 2.419 308 S HA 0.018 4.457 4.470 -0.052 0.000 0.235 308 S C 2.122 176.706 174.600 -0.026 0.000 1.019 308 S CA 1.066 59.251 58.200 -0.026 0.000 0.982 308 S CB -1.047 62.140 63.200 -0.021 0.000 0.789 308 S HN 0.628 nan 8.310 nan 0.000 0.490 309 G N 0.458 109.244 108.800 -0.024 0.000 2.986 309 G HA2 0.404 4.332 3.960 -0.052 0.000 0.213 309 G HA3 0.404 4.332 3.960 -0.052 0.000 0.213 309 G C 0.322 175.206 174.900 -0.026 0.000 1.156 309 G CA -0.488 44.598 45.100 -0.023 0.000 0.763 309 G HN 0.438 nan 8.290 nan 0.000 0.547 310 L N 2.348 123.552 121.223 -0.032 0.000 2.397 310 L HA 0.266 4.575 4.340 -0.052 0.000 0.271 310 L C 1.215 178.057 176.870 -0.047 0.000 1.148 310 L CA -0.638 54.179 54.840 -0.039 0.000 0.825 310 L CB 0.885 42.916 42.059 -0.046 0.000 1.117 310 L HN 0.114 nan 8.230 nan 0.000 0.456 311 T N -1.177 113.348 114.554 -0.048 0.000 2.900 311 T HA -0.032 4.287 4.350 -0.052 0.000 0.307 311 T C 0.739 175.398 174.700 -0.067 0.000 1.065 311 T CA -0.558 61.511 62.100 -0.051 0.000 1.105 311 T CB 1.088 69.928 68.868 -0.046 0.000 0.979 311 T HN 0.617 nan 8.240 nan 0.000 0.544 312 Q N 1.589 121.351 119.800 -0.065 0.000 2.248 312 Q HA -0.153 4.155 4.340 -0.052 0.000 0.208 312 Q C 2.166 178.106 176.000 -0.099 0.000 0.984 312 Q CA 2.233 57.989 55.803 -0.077 0.000 0.875 312 Q CB -0.733 27.967 28.738 -0.063 0.000 0.910 312 Q HN 0.920 nan 8.270 nan 0.000 0.433 313 S N -1.124 114.521 115.700 -0.091 0.000 2.562 313 S HA 0.012 4.450 4.470 -0.052 0.000 0.221 313 S C 0.466 174.978 174.600 -0.148 0.000 0.975 313 S CA 0.055 58.191 58.200 -0.106 0.000 0.918 313 S CB -0.045 63.111 63.200 -0.073 0.000 0.772 313 S HN 0.338 nan 8.310 nan 0.000 0.531 314 D N 3.623 123.936 120.400 -0.145 0.000 2.371 314 D HA 0.155 4.764 4.640 -0.052 0.000 0.256 314 D C -1.197 174.930 176.300 -0.289 0.000 1.193 314 D CA -1.845 52.048 54.000 -0.178 0.000 0.881 314 D CB 1.671 42.398 40.800 -0.121 0.000 1.143 314 D HN 0.106 nan 8.370 nan 0.000 0.473 315 P HA -0.137 nan 4.420 nan 0.000 0.217 315 P C 1.144 178.131 177.300 -0.521 0.000 1.150 315 P CA 0.876 63.476 63.100 -0.833 0.000 0.832 315 P CB 0.449 31.110 31.700 -1.732 0.000 0.787 316 R N -0.196 120.129 120.500 -0.292 0.000 2.105 316 R HA -0.143 4.165 4.340 -0.052 0.000 0.239 316 R C 2.674 178.906 176.300 -0.113 0.000 1.135 316 R CA 1.482 57.519 56.100 -0.105 0.000 0.967 316 R CB -0.618 29.666 30.300 -0.026 0.000 0.861 316 R HN 0.083 nan 8.270 nan 0.000 0.442 317 R N 1.883 122.299 120.500 -0.140 0.000 2.073 317 R HA -0.186 4.123 4.340 -0.052 0.000 0.234 317 R C 2.248 178.466 176.300 -0.136 0.000 1.134 317 R CA 2.200 58.227 56.100 -0.120 0.000 0.952 317 R CB -0.391 29.840 30.300 -0.115 0.000 0.850 317 R HN 0.468 nan 8.270 nan 0.000 0.433 318 Q N -0.124 119.560 119.800 -0.193 0.000 2.230 318 Q HA -0.095 4.214 4.340 -0.052 0.000 0.202 318 Q C 2.027 177.932 176.000 -0.159 0.000 0.963 318 Q CA 1.326 57.016 55.803 -0.190 0.000 0.866 318 Q CB -0.314 28.273 28.738 -0.253 0.000 0.931 318 Q HN 0.406 nan 8.270 nan 0.000 0.452 319 L N 0.637 121.780 121.223 -0.133 0.000 2.046 319 L HA -0.147 4.161 4.340 -0.052 0.000 0.208 319 L C 2.408 179.238 176.870 -0.067 0.000 1.077 319 L CA 0.838 55.645 54.840 -0.054 0.000 0.747 319 L CB -0.329 41.760 42.059 0.050 0.000 0.896 319 L HN 0.146 nan 8.230 nan 0.000 0.432 320 V N -0.361 119.503 119.914 -0.084 0.000 2.379 320 V HA -0.228 3.861 4.120 -0.052 0.000 0.245 320 V C 2.303 178.361 176.094 -0.060 0.000 1.044 320 V CA 1.543 63.792 62.300 -0.084 0.000 1.036 320 V CB -0.410 31.356 31.823 -0.094 0.000 0.664 320 V HN 0.439 nan 8.190 nan 0.000 0.453 321 E N -0.009 120.150 120.200 -0.069 0.000 2.110 321 E HA -0.189 4.130 4.350 -0.052 0.000 0.193 321 E C 2.281 178.853 176.600 -0.047 0.000 0.988 321 E CA 1.753 58.119 56.400 -0.057 0.000 0.804 321 E CB -0.256 29.401 29.700 -0.073 0.000 0.745 321 E HN 0.585 nan 8.360 nan 0.000 0.458 322 T N 1.565 116.076 114.554 -0.071 0.000 2.720 322 T HA -0.149 4.169 4.350 -0.052 0.000 0.268 322 T C 1.929 176.622 174.700 -0.012 0.000 1.037 322 T CA 0.915 62.967 62.100 -0.080 0.000 1.144 322 T CB -0.163 68.621 68.868 -0.140 0.000 0.864 322 T HN 0.108 nan 8.240 nan 0.000 0.444 323 L N 0.525 121.760 121.223 0.020 0.000 2.109 323 L HA -0.069 4.240 4.340 -0.052 0.000 0.207 323 L C 2.904 179.867 176.870 0.156 0.000 1.086 323 L CA 1.067 55.993 54.840 0.144 0.000 0.760 323 L CB -0.965 41.152 42.059 0.097 0.000 0.910 323 L HN 0.265 nan 8.230 nan 0.000 0.437 324 T N -0.661 113.930 114.554 0.062 0.000 2.788 324 T HA -0.148 4.171 4.350 -0.052 0.000 0.268 324 T C 1.936 176.668 174.700 0.053 0.000 1.044 324 T CA 1.101 63.224 62.100 0.039 0.000 1.139 324 T CB -0.141 68.728 68.868 0.002 0.000 0.867 324 T HN 0.268 nan 8.240 nan 0.000 0.454 325 R N -0.882 119.658 120.500 0.067 0.000 2.307 325 R HA 0.054 4.362 4.340 -0.052 0.000 0.199 325 R C 0.153 176.544 176.300 0.152 0.000 1.000 325 R CA 0.045 56.188 56.100 0.070 0.000 1.023 325 R CB 0.130 30.452 30.300 0.037 0.000 0.908 325 R HN 0.328 nan 8.270 nan 0.000 0.473 326 W N 2.162 123.433 121.300 -0.048 0.000 2.438 326 W HA 0.090 4.719 4.660 -0.053 0.000 0.324 326 W C 0.278 176.766 176.519 -0.052 0.000 1.119 326 W CA -1.519 55.797 57.345 -0.049 0.000 1.221 326 W CB 0.991 30.423 29.460 -0.047 0.000 1.253 326 W HN 0.040 nan 8.180 nan 0.000 0.555 327 D N 1.885 122.078 120.400 -0.345 0.000 2.340 327 D HA 0.118 4.726 4.640 -0.052 0.000 0.220 327 D C 1.613 177.401 176.300 -0.854 0.000 1.039 327 D CA 0.628 54.354 54.000 -0.457 0.000 0.866 327 D CB -0.233 40.400 40.800 -0.277 0.000 0.913 327 D HN 0.778 nan 8.370 nan 0.000 0.523 328 G N 0.284 107.917 108.800 -1.945 0.000 2.179 328 G HA2 -0.234 3.695 3.960 -0.052 0.000 0.260 328 G HA3 -0.234 3.695 3.960 -0.052 0.000 0.260 328 G C 0.000 174.207 174.900 -1.156 0.000 0.977 328 G CA 0.171 43.974 45.100 -2.162 0.000 0.641 328 G HN 0.359 nan 8.290 nan 0.000 0.533 329 I N 2.001 122.131 120.570 -0.732 0.000 2.281 329 I HA 0.222 4.361 4.170 -0.052 0.000 0.293 329 I C 0.155 176.224 176.117 -0.080 0.000 1.085 329 I CA -1.009 60.111 61.300 -0.300 0.000 1.257 329 I CB 0.188 38.058 38.000 -0.216 0.000 1.430 329 I HN 0.027 nan 8.210 nan 0.000 0.489 330 N N 7.491 126.115 118.700 -0.126 0.000 2.513 330 N HA 0.423 5.131 4.740 -0.052 0.000 0.268 330 N C -0.531 174.933 175.510 -0.078 0.000 1.180 330 N CA 0.009 52.903 53.050 -0.259 0.000 0.948 330 N CB 1.667 39.526 38.487 -1.046 0.000 1.083 330 N HN 0.435 nan 8.380 nan 0.000 0.455 331 L N 2.131 123.394 121.223 0.068 0.000 2.431 331 L HA 0.447 4.756 4.340 -0.052 0.000 0.266 331 L C -0.047 177.067 176.870 0.405 0.000 0.978 331 L CA -0.786 54.188 54.840 0.223 0.000 0.822 331 L CB 2.012 44.159 42.059 0.147 0.000 1.310 331 L HN 0.208 nan 8.230 nan 0.000 0.409 332 L N 2.020 123.475 121.223 0.387 0.000 2.439 332 L HA 0.182 4.490 4.340 -0.052 0.000 0.269 332 L C 0.493 177.479 176.870 0.193 0.000 1.179 332 L CA 0.075 55.099 54.840 0.306 0.000 0.828 332 L CB 0.457 42.630 42.059 0.191 0.000 1.106 332 L HN 0.655 nan 8.230 nan 0.000 0.467 333 N N 0.597 119.386 118.700 0.148 0.000 2.294 333 N HA -0.024 4.685 4.740 -0.052 0.000 0.248 333 N C 0.407 175.961 175.510 0.074 0.000 1.300 333 N CA -0.602 52.508 53.050 0.099 0.000 0.925 333 N CB 0.603 39.136 38.487 0.077 0.000 1.188 333 N HN 0.575 nan 8.380 nan 0.000 0.512 334 D N 0.142 120.576 120.400 0.057 0.000 2.264 334 D HA -0.131 4.477 4.640 -0.052 0.000 0.208 334 D C 0.811 177.133 176.300 0.036 0.000 0.966 334 D CA 0.935 54.963 54.000 0.046 0.000 0.864 334 D CB -0.297 40.527 40.800 0.039 0.000 0.933 334 D HN 0.580 nan 8.370 nan 0.000 0.499 335 D N 0.254 120.673 120.400 0.031 0.000 2.350 335 D HA -0.053 4.556 4.640 -0.052 0.000 0.216 335 D C 1.600 177.908 176.300 0.012 0.000 0.968 335 D CA 0.972 54.983 54.000 0.018 0.000 0.894 335 D CB -0.707 40.100 40.800 0.013 0.000 0.909 335 D HN 0.177 nan 8.370 nan 0.000 0.520 336 G N 1.038 109.851 108.800 0.022 0.000 2.198 336 G HA2 -0.377 3.552 3.960 -0.052 0.000 0.260 336 G HA3 -0.377 3.552 3.960 -0.052 0.000 0.260 336 G C 0.720 175.610 174.900 -0.016 0.000 1.025 336 G CA 0.948 46.058 45.100 0.018 0.000 0.769 336 G HN 0.677 nan 8.290 nan 0.000 0.507 337 K N -1.890 118.487 120.400 -0.038 0.000 2.590 337 K HA 0.244 4.533 4.320 -0.052 0.000 0.218 337 K C 0.656 177.162 176.600 -0.157 0.000 1.536 337 K CA 0.637 56.868 56.287 -0.093 0.000 1.013 337 K CB 0.417 32.875 32.500 -0.071 0.000 1.265 337 K HN 0.684 nan 8.250 nan 0.000 0.603 338 T N -1.899 112.595 114.554 -0.100 0.000 2.932 338 T HA 0.466 4.784 4.350 -0.052 0.000 0.289 338 T C -0.871 173.830 174.700 0.002 0.000 1.039 338 T CA -0.760 61.279 62.100 -0.102 0.000 1.024 338 T CB 1.343 70.200 68.868 -0.017 0.000 1.090 338 T HN 0.144 nan 8.240 nan 0.000 0.496 339 W N 1.321 122.636 121.300 0.025 0.000 2.313 339 W HA 0.356 4.982 4.660 -0.057 0.000 0.328 339 W C 1.617 178.140 176.519 0.007 0.000 1.197 339 W CA -1.048 56.319 57.345 0.037 0.000 1.235 339 W CB 0.826 30.318 29.460 0.052 0.000 1.158 339 W HN 0.931 nan 8.180 nan 0.000 0.578 340 Q N 0.554 120.522 119.800 0.280 0.000 2.124 340 Q HA -0.172 4.137 4.340 -0.052 0.000 0.202 340 Q C 0.376 176.400 176.000 0.040 0.000 0.977 340 Q CA 1.206 57.089 55.803 0.133 0.000 0.850 340 Q CB 0.215 29.027 28.738 0.123 0.000 0.901 340 Q HN 0.289 nan 8.270 nan 0.000 0.429 341 Q N -0.438 119.345 119.800 -0.027 0.000 2.345 341 Q HA 0.221 4.530 4.340 -0.052 0.000 0.268 341 Q C -2.076 173.740 176.000 -0.306 0.000 1.054 341 Q CA -1.938 53.698 55.803 -0.278 0.000 0.835 341 Q CB 1.435 29.783 28.738 -0.650 0.000 1.339 341 Q HN 0.010 nan 8.270 nan 0.000 0.447 342 P HA 0.041 nan 4.420 nan 0.000 0.257 342 P C 0.879 178.004 177.300 -0.293 0.000 1.281 342 P CA 0.267 63.271 63.100 -0.160 0.000 0.826 342 P CB 0.211 31.965 31.700 0.091 0.000 1.237 343 G N 1.231 109.556 108.800 -0.791 0.000 2.476 343 G HA2 -0.278 3.651 3.960 -0.052 0.000 0.218 343 G HA3 -0.278 3.651 3.960 -0.052 0.000 0.218 343 G C 1.680 176.435 174.900 -0.241 0.000 1.164 343 G CA 0.884 45.477 45.100 -0.845 0.000 0.768 343 G HN 0.245 nan 8.290 nan 0.000 0.560 344 S N 0.956 116.581 115.700 -0.125 0.000 2.368 344 S HA 0.005 4.444 4.470 -0.052 0.000 0.225 344 S C 2.787 177.284 174.600 -0.172 0.000 1.030 344 S CA 1.205 59.444 58.200 0.065 0.000 0.999 344 S CB -0.385 62.947 63.200 0.221 0.000 0.844 344 S HN 0.617 nan 8.310 nan 0.000 0.459 345 A N 1.420 124.207 122.820 -0.055 0.000 1.933 345 A HA -0.045 4.244 4.320 -0.052 0.000 0.218 345 A C 2.048 179.611 177.584 -0.035 0.000 1.175 345 A CA 1.142 53.145 52.037 -0.057 0.000 0.628 345 A CB -0.680 18.314 19.000 -0.010 0.000 0.814 345 A HN 0.488 nan 8.150 nan 0.000 0.444 346 I N -0.528 120.054 120.570 0.020 0.000 2.142 346 I HA -0.258 3.880 4.170 -0.052 0.000 0.240 346 I C 2.392 178.582 176.117 0.123 0.000 1.078 346 I CA 1.217 62.581 61.300 0.107 0.000 1.343 346 I CB -0.385 37.679 38.000 0.107 0.000 1.046 346 I HN 0.278 nan 8.210 nan 0.000 0.405 347 L N 0.466 121.740 121.223 0.085 0.000 2.083 347 L HA -0.248 4.061 4.340 -0.052 0.000 0.209 347 L C 2.363 179.313 176.870 0.133 0.000 1.083 347 L CA 1.606 56.563 54.840 0.196 0.000 0.752 347 L CB -0.777 41.450 42.059 0.280 0.000 0.899 347 L HN 0.416 nan 8.230 nan 0.000 0.433 348 N N -0.079 118.470 118.700 -0.252 0.000 2.039 348 N HA -0.181 4.528 4.740 -0.052 0.000 0.193 348 N C 1.853 177.371 175.510 0.014 0.000 1.044 348 N CA 1.601 54.480 53.050 -0.286 0.000 0.847 348 N CB 0.113 38.288 38.487 -0.520 0.000 1.030 348 N HN 0.027 nan 8.380 nan 0.000 0.422 349 V N 0.051 119.986 119.914 0.035 0.000 2.343 349 V HA -0.211 3.878 4.120 -0.052 0.000 0.247 349 V C 1.931 178.101 176.094 0.126 0.000 1.051 349 V CA 1.897 64.243 62.300 0.076 0.000 1.036 349 V CB -0.912 30.962 31.823 0.086 0.000 0.654 349 V HN 0.542 nan 8.190 nan 0.000 0.451 350 W N 0.429 121.739 121.300 0.016 0.000 2.354 350 W HA -0.208 4.419 4.660 -0.054 0.000 0.315 350 W C 2.196 178.706 176.519 -0.016 0.000 1.206 350 W CA 1.854 59.211 57.345 0.019 0.000 1.290 350 W CB -0.485 28.995 29.460 0.033 0.000 1.152 350 W HN 0.198 nan 8.180 nan 0.000 0.489 351 L N 0.791 122.036 121.223 0.037 0.000 2.046 351 L HA -0.167 4.141 4.340 -0.052 0.000 0.208 351 L C 2.361 179.099 176.870 -0.219 0.000 1.077 351 L CA 2.778 57.472 54.840 -0.242 0.000 0.747 351 L CB -1.404 40.709 42.059 0.089 0.000 0.896 351 L HN -0.011 nan 8.230 nan 0.000 0.432 352 T N -1.473 113.043 114.554 -0.064 0.000 2.684 352 T HA -0.233 4.086 4.350 -0.052 0.000 0.267 352 T C 2.079 176.707 174.700 -0.119 0.000 1.036 352 T CA 1.789 63.861 62.100 -0.046 0.000 1.148 352 T CB -0.502 68.370 68.868 0.007 0.000 0.863 352 T HN 0.468 nan 8.240 nan 0.000 0.436 353 S N 0.347 115.953 115.700 -0.157 0.000 2.368 353 S HA -0.099 4.340 4.470 -0.052 0.000 0.225 353 S C 2.158 176.597 174.600 -0.268 0.000 1.030 353 S CA 0.949 59.045 58.200 -0.173 0.000 0.999 353 S CB -0.362 62.755 63.200 -0.138 0.000 0.844 353 S HN 0.209 nan 8.310 nan 0.000 0.459 354 M N 0.999 120.306 119.600 -0.488 0.000 2.080 354 M HA -0.038 4.411 4.480 -0.052 0.000 0.260 354 M C 2.188 178.285 176.300 -0.339 0.000 1.068 354 M CA 1.384 56.362 55.300 -0.536 0.000 1.109 354 M CB -1.540 30.477 32.600 -0.971 0.000 1.342 354 M HN 0.376 nan 8.290 nan 0.000 0.405 355 L N -0.421 120.638 121.223 -0.273 0.000 2.046 355 L HA -0.229 4.079 4.340 -0.052 0.000 0.208 355 L C 2.572 179.372 176.870 -0.117 0.000 1.077 355 L CA 1.265 56.012 54.840 -0.156 0.000 0.747 355 L CB -0.761 41.257 42.059 -0.068 0.000 0.896 355 L HN 0.330 nan 8.230 nan 0.000 0.432 356 K N 0.544 120.880 120.400 -0.106 0.000 2.103 356 K HA -0.187 4.102 4.320 -0.052 0.000 0.207 356 K C 2.221 178.767 176.600 -0.090 0.000 1.048 356 K CA 1.417 57.659 56.287 -0.075 0.000 0.930 356 K CB 0.056 32.519 32.500 -0.063 0.000 0.716 356 K HN 0.226 nan 8.250 nan 0.000 0.444 357 R N -0.398 120.028 120.500 -0.123 0.000 2.200 357 R HA -0.024 4.285 4.340 -0.052 0.000 0.208 357 R C 1.912 178.119 176.300 -0.155 0.000 1.033 357 R CA 1.488 57.521 56.100 -0.112 0.000 1.000 357 R CB 0.175 30.415 30.300 -0.099 0.000 0.906 357 R HN 0.450 nan 8.270 nan 0.000 0.462 358 T N -3.023 111.399 114.554 -0.220 0.000 3.479 358 T HA 0.088 4.407 4.350 -0.052 0.000 0.197 358 T C 1.829 176.390 174.700 -0.232 0.000 0.912 358 T CA 0.100 62.008 62.100 -0.319 0.000 1.281 358 T CB -0.660 67.877 68.868 -0.552 0.000 1.588 358 T HN -0.158 nan 8.240 nan 0.000 0.389 359 V N 2.283 122.071 119.914 -0.210 0.000 2.255 359 V HA -0.153 3.936 4.120 -0.052 0.000 0.247 359 V C 2.987 179.022 176.094 -0.098 0.000 1.051 359 V CA 1.868 64.068 62.300 -0.167 0.000 1.018 359 V CB -1.156 30.588 31.823 -0.131 0.000 0.641 359 V HN 0.450 nan 8.190 nan 0.000 0.445 360 V N 0.497 120.390 119.914 -0.034 0.000 2.324 360 V HA -0.324 3.765 4.120 -0.052 0.000 0.250 360 V C 2.731 178.807 176.094 -0.030 0.000 1.060 360 V CA 2.245 64.551 62.300 0.009 0.000 1.042 360 V CB -1.246 30.581 31.823 0.006 0.000 0.650 360 V HN 0.587 nan 8.190 nan 0.000 0.450 361 A N -0.378 122.404 122.820 -0.063 0.000 1.969 361 A HA 0.003 4.292 4.320 -0.052 0.000 0.218 361 A C 2.241 179.787 177.584 -0.064 0.000 1.169 361 A CA 1.797 53.797 52.037 -0.062 0.000 0.635 361 A CB -0.507 18.449 19.000 -0.073 0.000 0.810 361 A HN 0.610 nan 8.150 nan 0.000 0.445 362 A N -1.033 121.736 122.820 -0.085 0.000 2.218 362 A HA 0.459 4.747 4.320 -0.052 0.000 0.209 362 A C 0.543 178.080 177.584 -0.079 0.000 1.168 362 A CA 0.325 52.310 52.037 -0.087 0.000 0.804 362 A CB -0.082 18.849 19.000 -0.115 0.000 0.834 362 A HN 0.249 nan 8.150 nan 0.000 0.482 363 V N 2.674 122.551 119.914 -0.062 0.000 2.435 363 V HA 0.309 4.398 4.120 -0.052 0.000 0.290 363 V C -2.305 173.786 176.094 -0.006 0.000 1.030 363 V CA -2.007 60.271 62.300 -0.036 0.000 0.881 363 V CB 1.677 33.506 31.823 0.009 0.000 0.983 363 V HN 0.267 nan 8.190 nan 0.000 0.445 364 P HA 0.145 nan 4.420 nan 0.000 0.269 364 P C -0.389 176.934 177.300 0.039 0.000 1.209 364 P CA -0.202 62.920 63.100 0.037 0.000 0.776 364 P CB 0.637 32.377 31.700 0.067 0.000 0.876 365 M N 4.111 123.682 119.600 -0.049 0.000 2.248 365 M HA 0.117 4.565 4.480 -0.052 0.000 0.337 365 M C -0.995 175.112 176.300 -0.322 0.000 1.121 365 M CA -1.109 54.090 55.300 -0.167 0.000 1.155 365 M CB 0.205 32.725 32.600 -0.133 0.000 1.514 365 M HN 0.316 nan 8.290 nan 0.000 0.452 366 P HA 0.078 nan 4.420 nan 0.000 0.261 366 P C 0.588 177.457 177.300 -0.719 0.000 1.268 366 P CA 0.572 63.342 63.100 -0.550 0.000 0.833 366 P CB 0.036 31.437 31.700 -0.498 0.000 1.231 367 F N 2.516 122.094 119.950 -0.619 0.000 2.269 367 F HA -0.156 4.339 4.527 -0.054 0.000 0.301 367 F C 2.135 177.513 175.800 -0.703 0.000 1.082 367 F CA 1.402 58.707 58.000 -1.160 0.000 1.360 367 F CB -1.185 37.211 39.000 -1.007 0.000 1.041 367 F HN 0.034 nan 8.300 nan 0.000 0.512 368 D N 0.411 120.710 120.400 -0.169 0.000 2.182 368 D HA -0.197 4.412 4.640 -0.052 0.000 0.201 368 D C 1.595 177.910 176.300 0.025 0.000 0.986 368 D CA 0.995 55.007 54.000 0.020 0.000 0.847 368 D CB -0.505 40.289 40.800 -0.010 0.000 0.942 368 D HN 0.136 nan 8.370 nan 0.000 0.467 369 K N 0.199 120.543 120.400 -0.092 0.000 2.211 369 K HA -0.125 4.163 4.320 -0.052 0.000 0.204 369 K C 1.825 178.485 176.600 0.101 0.000 1.047 369 K CA 0.504 56.790 56.287 -0.001 0.000 0.935 369 K CB -0.638 31.853 32.500 -0.014 0.000 0.728 369 K HN 0.390 nan 8.250 nan 0.000 0.452 370 W N 0.068 121.232 121.300 -0.226 0.000 2.468 370 W HA -0.118 4.517 4.660 -0.041 0.000 0.262 370 W C 0.823 177.022 176.519 -0.534 0.000 1.241 370 W CA 0.560 57.631 57.345 -0.456 0.000 1.232 370 W CB -0.738 28.170 29.460 -0.921 0.000 1.124 370 W HN 0.127 nan 8.180 nan 0.000 0.597 371 Y N -0.609 119.838 120.300 0.245 0.000 2.682 371 Y HA 0.092 4.611 4.550 -0.051 0.000 0.251 371 Y C 1.992 177.942 175.900 0.084 0.000 1.172 371 Y CA 0.240 58.433 58.100 0.155 0.000 1.186 371 Y CB -0.524 38.004 38.460 0.114 0.000 1.216 371 Y HN -0.119 nan 8.280 nan 0.000 0.540 372 S N -0.843 114.953 115.700 0.161 0.000 2.503 372 S HA 0.379 4.817 4.470 -0.052 0.000 0.215 372 S C 1.146 175.796 174.600 0.084 0.000 1.003 372 S CA 0.019 58.278 58.200 0.098 0.000 0.910 372 S CB -0.036 63.204 63.200 0.067 0.000 0.790 372 S HN 0.178 nan 8.310 nan 0.000 0.514 373 A N 2.244 125.123 122.820 0.097 0.000 2.440 373 A HA 0.554 4.843 4.320 -0.052 0.000 0.251 373 A C 1.295 178.942 177.584 0.105 0.000 1.089 373 A CA 0.058 52.151 52.037 0.093 0.000 0.779 373 A CB 0.325 19.376 19.000 0.084 0.000 1.022 373 A HN 0.563 nan 8.150 nan 0.000 0.492 374 S N 1.770 117.551 115.700 0.134 0.000 2.501 374 S HA 0.360 4.799 4.470 -0.052 0.000 0.220 374 S C 1.389 176.086 174.600 0.160 0.000 0.997 374 S CA 0.896 59.215 58.200 0.198 0.000 0.919 374 S CB -0.008 63.379 63.200 0.311 0.000 0.778 374 S HN 2.516 nan 8.310 nan 0.000 0.523 375 G N 0.155 109.006 108.800 0.085 0.000 2.194 375 G HA2 -0.281 3.647 3.960 -0.052 0.000 0.236 375 G HA3 -0.281 3.647 3.960 -0.052 0.000 0.236 375 G C 0.388 175.213 174.900 -0.125 0.000 0.987 375 G CA 0.332 45.399 45.100 -0.055 0.000 0.635 375 G HN 0.575 nan 8.290 nan 0.000 0.520 376 Y N 0.965 121.312 120.300 0.080 0.000 2.478 376 Y HA 0.407 4.929 4.550 -0.045 0.000 0.261 376 Y C 1.366 177.298 175.900 0.054 0.000 1.127 376 Y CA 0.245 58.396 58.100 0.086 0.000 1.288 376 Y CB 0.334 38.869 38.460 0.124 0.000 1.084 376 Y HN 0.261 nan 8.280 nan 0.000 0.530 377 E N 0.915 121.220 120.200 0.174 0.000 2.529 377 E HA 0.125 4.444 4.350 -0.052 0.000 0.259 377 E C 0.315 176.954 176.600 0.064 0.000 0.966 377 E CA 0.695 57.159 56.400 0.107 0.000 0.937 377 E CB 0.467 30.217 29.700 0.083 0.000 0.923 377 E HN 0.032 nan 8.360 nan 0.000 0.468 378 T N 0.823 115.405 114.554 0.046 0.000 2.718 378 T HA 0.567 4.885 4.350 -0.052 0.000 0.306 378 T C -0.957 173.749 174.700 0.011 0.000 1.485 378 T CA -0.199 61.908 62.100 0.011 0.000 0.997 378 T CB 0.956 69.806 68.868 -0.030 0.000 1.504 378 T HN 0.533 nan 8.240 nan 0.000 0.497 379 T N -0.721 113.835 114.554 0.004 0.000 2.905 379 T HA 0.423 4.741 4.350 -0.052 0.000 0.283 379 T C 1.196 175.893 174.700 -0.005 0.000 1.031 379 T CA -0.363 61.742 62.100 0.008 0.000 1.002 379 T CB 1.286 70.169 68.868 0.026 0.000 1.200 379 T HN 0.694 nan 8.240 nan 0.000 0.560 380 Q N -0.097 119.701 119.800 -0.003 0.000 2.152 380 Q HA -0.215 4.093 4.340 -0.052 0.000 0.206 380 Q C 1.110 177.111 176.000 0.001 0.000 0.985 380 Q CA 2.177 57.971 55.803 -0.015 0.000 0.863 380 Q CB -0.312 28.417 28.738 -0.015 0.000 0.904 380 Q HN 0.680 nan 8.270 nan 0.000 0.422 381 D N -0.483 119.942 120.400 0.041 0.000 2.347 381 D HA 0.102 4.711 4.640 -0.052 0.000 0.215 381 D C 0.767 177.095 176.300 0.046 0.000 0.976 381 D CA 1.129 55.186 54.000 0.095 0.000 0.884 381 D CB 0.214 41.091 40.800 0.128 0.000 0.915 381 D HN 0.473 nan 8.370 nan 0.000 0.526 382 G N 0.857 109.655 108.800 -0.004 0.000 2.712 382 G HA2 -0.174 3.755 3.960 -0.052 0.000 0.683 382 G HA3 -0.174 3.755 3.960 -0.052 0.000 0.683 382 G C -2.716 172.140 174.900 -0.073 0.000 1.320 382 G CA -1.188 43.869 45.100 -0.071 0.000 0.847 382 G HN -0.077 nan 8.290 nan 0.000 0.553 383 P HA 0.147 nan 4.420 nan 0.000 0.265 383 P C 1.308 178.700 177.300 0.153 0.000 1.187 383 P CA 1.023 64.072 63.100 -0.085 0.000 0.766 383 P CB 0.436 31.937 31.700 -0.332 0.000 0.820 384 T N -0.446 114.219 114.554 0.185 0.000 3.100 384 T HA 0.317 4.635 4.350 -0.052 0.000 0.253 384 T C 0.875 175.750 174.700 0.291 0.000 1.118 384 T CA 0.541 62.781 62.100 0.233 0.000 1.058 384 T CB -0.222 68.747 68.868 0.168 0.000 0.953 384 T HN 0.492 nan 8.240 nan 0.000 0.515 385 G N 1.151 110.162 108.800 0.351 0.000 2.871 385 G HA2 0.510 4.439 3.960 -0.052 0.000 0.282 385 G HA3 0.510 4.439 3.960 -0.052 0.000 0.282 385 G C -0.673 174.493 174.900 0.444 0.000 1.212 385 G CA -0.227 45.020 45.100 0.246 0.000 0.812 385 G HN 0.478 nan 8.290 nan 0.000 0.547 386 S N -0.818 115.055 115.700 0.289 0.000 2.593 386 S HA 0.547 4.986 4.470 -0.052 0.000 0.269 386 S C -0.252 174.516 174.600 0.279 0.000 1.334 386 S CA -0.212 58.214 58.200 0.378 0.000 1.015 386 S CB 1.111 64.486 63.200 0.292 0.000 0.912 386 S HN 0.508 nan 8.310 nan 0.000 0.541 387 L N 2.581 123.972 121.223 0.279 0.000 2.325 387 L HA 0.634 4.942 4.340 -0.052 0.000 0.279 387 L C 0.133 176.940 176.870 -0.106 0.000 1.054 387 L CA 0.097 54.985 54.840 0.081 0.000 0.804 387 L CB 1.269 43.407 42.059 0.132 0.000 1.200 387 L HN 0.926 nan 8.230 nan 0.000 0.436 388 N N 1.946 120.543 118.700 -0.171 0.000 2.774 388 N HA 0.465 5.174 4.740 -0.052 0.000 0.264 388 N C -1.146 174.227 175.510 -0.228 0.000 1.415 388 N CA -0.585 52.304 53.050 -0.269 0.000 0.815 388 N CB 1.585 39.929 38.487 -0.238 0.000 1.514 388 N HN 0.383 nan 8.380 nan 0.000 0.523 389 I N 1.464 121.897 120.570 -0.229 0.000 2.452 389 I HA 0.091 4.230 4.170 -0.052 0.000 0.287 389 I C 1.066 177.128 176.117 -0.092 0.000 1.079 389 I CA -0.242 60.975 61.300 -0.137 0.000 1.387 389 I CB 0.654 38.567 38.000 -0.144 0.000 1.404 389 I HN 0.471 nan 8.210 nan 0.000 0.522 390 S N 5.036 120.724 115.700 -0.020 0.000 2.584 390 S HA 0.043 4.481 4.470 -0.052 0.000 0.270 390 S C 1.134 175.762 174.600 0.048 0.000 1.346 390 S CA -0.656 57.551 58.200 0.012 0.000 1.018 390 S CB 1.577 64.814 63.200 0.061 0.000 0.899 390 S HN 0.546 nan 8.310 nan 0.000 0.542 391 V N 3.018 122.970 119.914 0.063 0.000 2.392 391 V HA -0.031 4.058 4.120 -0.052 0.000 0.249 391 V C 2.247 178.485 176.094 0.240 0.000 1.059 391 V CA 2.698 65.076 62.300 0.129 0.000 1.051 391 V CB -1.486 30.441 31.823 0.174 0.000 0.658 391 V HN 1.085 nan 8.190 nan 0.000 0.455 392 G N -1.007 107.956 108.800 0.271 0.000 2.422 392 G HA2 -0.182 3.747 3.960 -0.052 0.000 0.218 392 G HA3 -0.182 3.747 3.960 -0.052 0.000 0.218 392 G C 1.754 176.769 174.900 0.191 0.000 1.146 392 G CA 0.957 46.221 45.100 0.273 0.000 0.769 392 G HN 0.761 nan 8.290 nan 0.000 0.547 393 A N 0.796 123.737 122.820 0.201 0.000 1.930 393 A HA 0.045 4.334 4.320 -0.052 0.000 0.217 393 A C 2.290 180.093 177.584 0.364 0.000 1.175 393 A CA 1.801 54.029 52.037 0.318 0.000 0.627 393 A CB -0.292 18.919 19.000 0.352 0.000 0.815 393 A HN 0.368 nan 8.150 nan 0.000 0.443 394 K N -0.485 120.042 120.400 0.212 0.000 2.147 394 K HA -0.019 4.270 4.320 -0.052 0.000 0.205 394 K C 1.708 178.440 176.600 0.220 0.000 1.049 394 K CA 1.380 57.771 56.287 0.173 0.000 0.936 394 K CB -0.301 32.240 32.500 0.069 0.000 0.722 394 K HN 0.540 nan 8.250 nan 0.000 0.446 395 I N 0.708 121.384 120.570 0.177 0.000 2.286 395 I HA -0.230 3.909 4.170 -0.052 0.000 0.245 395 I C 2.245 178.443 176.117 0.135 0.000 1.104 395 I CA 0.493 61.862 61.300 0.116 0.000 1.397 395 I CB -0.116 37.902 38.000 0.029 0.000 1.072 395 I HN 0.085 nan 8.210 nan 0.000 0.417 396 L N 0.166 121.498 121.223 0.182 0.000 2.083 396 L HA -0.261 4.048 4.340 -0.052 0.000 0.209 396 L C 2.457 179.559 176.870 0.386 0.000 1.083 396 L CA 1.874 56.837 54.840 0.205 0.000 0.752 396 L CB -0.901 41.259 42.059 0.169 0.000 0.899 396 L HN 0.215 nan 8.230 nan 0.000 0.433 397 Y N 0.597 121.100 120.300 0.337 0.000 2.128 397 Y HA -0.237 4.284 4.550 -0.049 0.000 0.284 397 Y C 2.445 178.439 175.900 0.156 0.000 1.154 397 Y CA 2.089 60.333 58.100 0.238 0.000 1.149 397 Y CB -0.157 38.325 38.460 0.036 0.000 0.976 397 Y HN 0.289 nan 8.280 nan 0.000 0.505 398 E N 0.261 120.529 120.200 0.114 0.000 2.085 398 E HA -0.236 4.083 4.350 -0.052 0.000 0.194 398 E C 2.401 179.003 176.600 0.003 0.000 0.994 398 E CA 1.216 57.621 56.400 0.007 0.000 0.801 398 E CB -0.803 28.941 29.700 0.072 0.000 0.743 398 E HN 0.581 nan 8.360 nan 0.000 0.453 399 A N 1.253 124.126 122.820 0.089 0.000 1.873 399 A HA -0.137 4.152 4.320 -0.052 0.000 0.215 399 A C 2.503 180.227 177.584 0.233 0.000 1.186 399 A CA 1.906 54.044 52.037 0.168 0.000 0.616 399 A CB -0.721 18.382 19.000 0.172 0.000 0.823 399 A HN 0.216 nan 8.150 nan 0.000 0.442 400 V N -3.098 116.955 119.914 0.232 0.000 3.141 400 V HA -0.094 3.994 4.120 -0.052 0.000 0.265 400 V C 1.725 177.806 176.094 -0.020 0.000 1.126 400 V CA 1.577 63.982 62.300 0.174 0.000 1.141 400 V CB -0.708 31.299 31.823 0.308 0.000 0.743 400 V HN 0.451 nan 8.190 nan 0.000 0.492 401 Q N 1.056 120.767 119.800 -0.148 0.000 2.435 401 Q HA 0.197 4.506 4.340 -0.052 0.000 0.207 401 Q C 1.719 177.665 176.000 -0.089 0.000 0.956 401 Q CA 0.928 56.607 55.803 -0.206 0.000 0.917 401 Q CB 0.003 28.534 28.738 -0.345 0.000 0.997 401 Q HN 0.898 nan 8.270 nan 0.000 0.497 402 G N 1.887 110.665 108.800 -0.036 0.000 2.596 402 G HA2 -0.363 3.566 3.960 -0.052 0.000 0.295 402 G HA3 -0.363 3.566 3.960 -0.052 0.000 0.295 402 G C 0.450 175.341 174.900 -0.015 0.000 1.240 402 G CA 0.412 45.504 45.100 -0.014 0.000 0.985 402 G HN 0.327 nan 8.290 nan 0.000 0.555 403 D N 0.802 121.194 120.400 -0.013 0.000 2.309 403 D HA -0.007 4.602 4.640 -0.052 0.000 0.212 403 D C 2.320 178.613 176.300 -0.012 0.000 0.968 403 D CA 1.124 55.119 54.000 -0.008 0.000 0.882 403 D CB -0.104 40.692 40.800 -0.007 0.000 0.918 403 D HN 0.568 nan 8.370 nan 0.000 0.503 404 K N 0.168 120.553 120.400 -0.024 0.000 2.504 404 K HA 0.007 4.296 4.320 -0.052 0.000 0.195 404 K C 0.859 177.446 176.600 -0.022 0.000 1.036 404 K CA 0.046 56.318 56.287 -0.024 0.000 0.984 404 K CB 0.216 32.694 32.500 -0.038 0.000 0.788 404 K HN -0.099 nan 8.250 nan 0.000 0.488 405 S N 1.610 117.296 115.700 -0.024 0.000 2.499 405 S HA 0.188 4.627 4.470 -0.052 0.000 0.279 405 S C -1.644 172.962 174.600 0.011 0.000 1.219 405 S CA -1.673 56.521 58.200 -0.009 0.000 1.062 405 S CB 1.007 64.198 63.200 -0.016 0.000 0.978 405 S HN 0.005 nan 8.310 nan 0.000 0.489 406 P HA 0.159 nan 4.420 nan 0.000 0.245 406 P C -0.201 177.117 177.300 0.029 0.000 1.212 406 P CA 0.110 63.226 63.100 0.027 0.000 0.774 406 P CB 0.008 31.729 31.700 0.035 0.000 0.999 407 I N 2.506 123.094 120.570 0.031 0.000 2.301 407 I HA 0.271 4.410 4.170 -0.052 0.000 0.292 407 I C -2.320 173.810 176.117 0.022 0.000 1.046 407 I CA -3.366 57.952 61.300 0.031 0.000 1.282 407 I CB 0.264 38.287 38.000 0.038 0.000 1.409 407 I HN -0.216 nan 8.210 nan 0.000 0.484 408 P HA 0.036 nan 4.420 nan 0.000 0.263 408 P C -0.361 176.946 177.300 0.011 0.000 1.195 408 P CA -0.126 62.982 63.100 0.014 0.000 0.762 408 P CB 0.361 32.068 31.700 0.012 0.000 0.799 409 Q N 2.818 122.626 119.800 0.014 0.000 2.844 409 Q HA 0.194 4.502 4.340 -0.052 0.000 0.235 409 Q C 1.343 177.346 176.000 0.005 0.000 1.336 409 Q CA -0.198 55.612 55.803 0.012 0.000 1.026 409 Q CB 0.355 29.110 28.738 0.029 0.000 1.513 409 Q HN 0.482 nan 8.270 nan 0.000 0.577 410 A N 2.036 124.853 122.820 -0.004 0.000 1.917 410 A HA -0.113 4.176 4.320 -0.052 0.000 0.219 410 A C 1.103 178.681 177.584 -0.011 0.000 1.182 410 A CA 1.708 53.740 52.037 -0.008 0.000 0.633 410 A CB -0.038 18.953 19.000 -0.015 0.000 0.819 410 A HN 0.447 nan 8.150 nan 0.000 0.448 411 V N -2.277 117.626 119.914 -0.020 0.000 2.604 411 V HA 0.573 4.662 4.120 -0.052 0.000 0.305 411 V C -0.953 175.132 176.094 -0.014 0.000 1.043 411 V CA -1.069 61.218 62.300 -0.022 0.000 0.888 411 V CB 1.686 33.484 31.823 -0.042 0.000 0.995 411 V HN 0.222 nan 8.190 nan 0.000 0.429 412 D N 3.528 123.932 120.400 0.008 0.000 2.344 412 D HA 0.228 4.836 4.640 -0.052 0.000 0.253 412 D C 1.062 177.361 176.300 -0.002 0.000 1.255 412 D CA 0.030 54.056 54.000 0.044 0.000 0.894 412 D CB 0.972 41.819 40.800 0.078 0.000 1.067 412 D HN 0.630 nan 8.370 nan 0.000 0.492 413 L N 2.958 124.134 121.223 -0.080 0.000 2.261 413 L HA -0.140 4.168 4.340 -0.052 0.000 0.216 413 L C 1.262 177.892 176.870 -0.400 0.000 1.114 413 L CA 0.701 55.373 54.840 -0.280 0.000 0.777 413 L CB -0.344 41.458 42.059 -0.428 0.000 0.910 413 L HN 0.441 nan 8.230 nan 0.000 0.440 414 F N -0.226 119.716 119.950 -0.015 0.000 2.727 414 F HA 0.335 4.831 4.527 -0.052 0.000 0.302 414 F C 1.534 177.328 175.800 -0.010 0.000 1.097 414 F CA 0.101 58.095 58.000 -0.011 0.000 1.330 414 F CB -0.306 38.694 39.000 0.000 0.000 1.084 414 F HN 0.000 nan 8.300 nan 0.000 0.578 415 A N 0.733 123.614 122.820 0.101 0.000 2.312 415 A HA 0.052 4.340 4.320 -0.052 0.000 0.286 415 A C 1.760 179.388 177.584 0.073 0.000 1.425 415 A CA 0.988 53.060 52.037 0.059 0.000 0.748 415 A CB -1.791 17.221 19.000 0.020 0.000 1.126 415 A HN 1.408 nan 8.150 nan 0.000 0.368 416 G N -0.781 108.070 108.800 0.085 0.000 2.347 416 G HA2 -0.337 3.592 3.960 -0.052 0.000 0.247 416 G HA3 -0.337 3.592 3.960 -0.052 0.000 0.247 416 G C 0.388 175.324 174.900 0.059 0.000 1.037 416 G CA 1.106 46.242 45.100 0.059 0.000 0.622 416 G HN 1.179 nan 8.290 nan 0.000 0.521 417 K N 1.603 122.054 120.400 0.085 0.000 2.237 417 K HA 0.424 4.713 4.320 -0.052 0.000 0.270 417 K C -2.408 174.215 176.600 0.037 0.000 1.015 417 K CA -1.511 54.817 56.287 0.068 0.000 0.949 417 K CB 0.579 33.134 32.500 0.091 0.000 0.976 417 K HN 0.075 nan 8.250 nan 0.000 0.472 418 P HA -0.009 nan 4.420 nan 0.000 0.267 418 P C 0.044 177.251 177.300 -0.156 0.000 1.205 418 P CA 0.122 63.177 63.100 -0.074 0.000 0.765 418 P CB 0.599 32.272 31.700 -0.044 0.000 0.828 419 Q N 1.801 121.375 119.800 -0.377 0.000 2.135 419 Q HA -0.284 4.025 4.340 -0.052 0.000 0.204 419 Q C 1.974 177.829 176.000 -0.242 0.000 0.981 419 Q CA 1.498 56.882 55.803 -0.699 0.000 0.856 419 Q CB -0.180 27.983 28.738 -0.959 0.000 0.902 419 Q HN 0.606 nan 8.270 nan 0.000 0.425 420 Q N 1.042 120.764 119.800 -0.130 0.000 2.096 420 Q HA -0.263 4.045 4.340 -0.052 0.000 0.204 420 Q C 1.982 177.998 176.000 0.026 0.000 0.982 420 Q CA 1.675 57.464 55.803 -0.025 0.000 0.850 420 Q CB -0.016 28.707 28.738 -0.025 0.000 0.901 420 Q HN 0.409 nan 8.270 nan 0.000 0.422 421 E N -0.675 119.534 120.200 0.014 0.000 2.058 421 E HA -0.187 4.132 4.350 -0.052 0.000 0.194 421 E C 1.959 178.611 176.600 0.087 0.000 0.997 421 E CA 1.614 58.042 56.400 0.046 0.000 0.801 421 E CB 0.066 29.788 29.700 0.036 0.000 0.746 421 E HN 0.307 nan 8.360 nan 0.000 0.450 422 V N 0.650 120.634 119.914 0.115 0.000 2.343 422 V HA -0.233 3.855 4.120 -0.052 0.000 0.247 422 V C 2.490 178.697 176.094 0.189 0.000 1.051 422 V CA 1.426 63.829 62.300 0.172 0.000 1.036 422 V CB -0.351 31.677 31.823 0.342 0.000 0.654 422 V HN 0.206 nan 8.190 nan 0.000 0.451 423 V N -0.130 119.927 119.914 0.238 0.000 2.332 423 V HA -0.268 3.820 4.120 -0.052 0.000 0.248 423 V C 2.312 178.633 176.094 0.378 0.000 1.055 423 V CA 2.058 64.597 62.300 0.399 0.000 1.038 423 V CB -0.547 31.498 31.823 0.371 0.000 0.651 423 V HN 0.447 nan 8.190 nan 0.000 0.450 424 L N -0.105 121.246 121.223 0.215 0.000 2.093 424 L HA -0.108 4.201 4.340 -0.052 0.000 0.208 424 L C 2.680 179.651 176.870 0.167 0.000 1.085 424 L CA 1.350 56.290 54.840 0.165 0.000 0.755 424 L CB -0.734 41.382 42.059 0.094 0.000 0.904 424 L HN 0.360 nan 8.230 nan 0.000 0.435 425 A N 0.030 122.937 122.820 0.145 0.000 1.930 425 A HA -0.113 4.176 4.320 -0.052 0.000 0.217 425 A C 2.503 180.164 177.584 0.129 0.000 1.175 425 A CA 1.586 53.693 52.037 0.115 0.000 0.627 425 A CB -0.530 18.520 19.000 0.083 0.000 0.815 425 A HN 0.387 nan 8.150 nan 0.000 0.443 426 A N -0.458 122.450 122.820 0.146 0.000 1.968 426 A HA 0.086 4.375 4.320 -0.052 0.000 0.217 426 A C 2.103 179.889 177.584 0.336 0.000 1.169 426 A CA 1.199 53.300 52.037 0.107 0.000 0.638 426 A CB -0.474 18.392 19.000 -0.223 0.000 0.812 426 A HN 0.449 nan 8.150 nan 0.000 0.446 427 L N -0.764 120.728 121.223 0.449 0.000 2.141 427 L HA -0.175 4.134 4.340 -0.052 0.000 0.209 427 L C 2.607 179.654 176.870 0.296 0.000 1.094 427 L CA 1.657 56.728 54.840 0.385 0.000 0.763 427 L CB -0.338 41.864 42.059 0.239 0.000 0.908 427 L HN 0.604 nan 8.230 nan 0.000 0.437 428 E N 0.290 120.631 120.200 0.235 0.000 2.051 428 E HA -0.252 4.067 4.350 -0.052 0.000 0.192 428 E C 1.611 178.349 176.600 0.231 0.000 0.991 428 E CA 1.524 58.059 56.400 0.226 0.000 0.799 428 E CB 0.131 29.925 29.700 0.158 0.000 0.748 428 E HN 0.394 nan 8.360 nan 0.000 0.449 429 D N -0.133 120.373 120.400 0.175 0.000 2.123 429 D HA -0.149 4.460 4.640 -0.052 0.000 0.196 429 D C 1.936 178.327 176.300 0.152 0.000 0.992 429 D CA 1.749 55.826 54.000 0.128 0.000 0.833 429 D CB -0.552 40.297 40.800 0.082 0.000 0.954 429 D HN 0.205 nan 8.370 nan 0.000 0.455 430 T N 0.036 114.725 114.554 0.224 0.000 2.777 430 T HA -0.150 4.169 4.350 -0.052 0.000 0.266 430 T C 1.653 176.521 174.700 0.280 0.000 1.040 430 T CA 0.784 63.031 62.100 0.244 0.000 1.141 430 T CB -0.303 68.761 68.868 0.328 0.000 0.868 430 T HN 0.387 nan 8.240 nan 0.000 0.444 431 W N 2.099 123.495 121.300 0.161 0.000 2.381 431 W HA -0.121 4.508 4.660 -0.053 0.000 0.301 431 W C 1.855 178.460 176.519 0.144 0.000 1.205 431 W CA 0.945 58.400 57.345 0.184 0.000 1.285 431 W CB -0.032 29.517 29.460 0.147 0.000 1.133 431 W HN 0.207 nan 8.180 nan 0.000 0.521 432 E N 0.173 120.408 120.200 0.058 0.000 2.017 432 E HA -0.182 4.137 4.350 -0.052 0.000 0.193 432 E C 2.040 178.544 176.600 -0.160 0.000 0.997 432 E CA 2.281 58.631 56.400 -0.084 0.000 0.804 432 E CB -1.035 28.683 29.700 0.031 0.000 0.757 432 E HN 0.177 nan 8.360 nan 0.000 0.448 433 T N 2.271 116.775 114.554 -0.083 0.000 2.607 433 T HA -0.146 4.173 4.350 -0.052 0.000 0.267 433 T C 2.174 176.750 174.700 -0.207 0.000 1.049 433 T CA 1.292 63.324 62.100 -0.113 0.000 1.162 433 T CB -0.376 68.463 68.868 -0.049 0.000 0.863 433 T HN 0.074 nan 8.240 nan 0.000 0.424 434 L N 1.255 122.357 121.223 -0.202 0.000 2.072 434 L HA -0.076 4.233 4.340 -0.052 0.000 0.205 434 L C 2.957 179.487 176.870 -0.565 0.000 1.079 434 L CA 1.463 56.090 54.840 -0.356 0.000 0.752 434 L CB -0.725 41.146 42.059 -0.313 0.000 0.906 434 L HN 0.390 nan 8.230 nan 0.000 0.436 435 S N -0.311 115.046 115.700 -0.571 0.000 2.423 435 S HA -0.240 4.199 4.470 -0.052 0.000 0.231 435 S C 1.985 176.352 174.600 -0.387 0.000 1.014 435 S CA 1.165 59.014 58.200 -0.585 0.000 0.965 435 S CB -0.284 62.146 63.200 -1.284 0.000 0.785 435 S HN 0.354 nan 8.310 nan 0.000 0.495 436 K N 1.378 121.562 120.400 -0.361 0.000 2.057 436 K HA -0.056 4.233 4.320 -0.052 0.000 0.206 436 K C 2.588 179.005 176.600 -0.304 0.000 1.050 436 K CA 1.161 57.289 56.287 -0.264 0.000 0.935 436 K CB -0.171 32.200 32.500 -0.215 0.000 0.715 436 K HN 0.456 nan 8.250 nan 0.000 0.439 437 R N -1.045 119.190 120.500 -0.442 0.000 2.100 437 R HA -0.065 4.244 4.340 -0.052 0.000 0.220 437 R C 1.072 176.929 176.300 -0.739 0.000 1.091 437 R CA 1.171 56.890 56.100 -0.635 0.000 0.986 437 R CB 0.091 29.856 30.300 -0.891 0.000 0.888 437 R HN 0.219 nan 8.270 nan 0.000 0.444 438 Y N -0.653 119.349 120.300 -0.498 0.000 2.481 438 Y HA 0.391 4.910 4.550 -0.053 0.000 0.247 438 Y C 0.833 176.624 175.900 -0.183 0.000 1.151 438 Y CA 0.360 58.145 58.100 -0.525 0.000 1.238 438 Y CB 1.244 38.926 38.460 -1.298 0.000 1.179 438 Y HN 0.347 nan 8.280 nan 0.000 0.524 439 G N 0.745 109.546 108.800 0.000 0.000 2.685 439 G HA2 -0.257 3.671 3.960 -0.052 0.000 0.387 439 G HA3 -0.257 3.671 3.960 -0.052 0.000 0.387 439 G C 0.115 175.207 174.900 0.321 0.000 1.324 439 G CA -0.199 44.987 45.100 0.143 0.000 0.878 439 G HN 0.190 nan 8.290 nan 0.000 0.527 440 N N 0.444 119.310 118.700 0.276 0.000 2.280 440 N HA 0.016 4.725 4.740 -0.052 0.000 0.192 440 N C 0.631 176.345 175.510 0.339 0.000 1.109 440 N CA 0.253 53.517 53.050 0.357 0.000 0.855 440 N CB 0.215 38.900 38.487 0.330 0.000 0.974 440 N HN 0.501 nan 8.380 nan 0.000 0.482 441 N N 1.377 120.221 118.700 0.241 0.000 2.645 441 N HA 0.093 4.801 4.740 -0.052 0.000 0.233 441 N C 1.036 176.399 175.510 -0.245 0.000 1.058 441 N CA -0.174 52.903 53.050 0.045 0.000 0.942 441 N CB 0.630 39.159 38.487 0.070 0.000 1.210 441 N HN -0.282 nan 8.380 nan 0.000 0.512 442 V N 2.122 121.654 119.914 -0.638 0.000 2.380 442 V HA -0.277 3.811 4.120 -0.052 0.000 0.251 442 V C 2.230 177.920 176.094 -0.673 0.000 1.063 442 V CA 2.310 63.779 62.300 -1.384 0.000 1.055 442 V CB -0.889 30.326 31.823 -1.014 0.000 0.657 442 V HN 0.817 nan 8.190 nan 0.000 0.455 443 S N 2.115 117.619 115.700 -0.327 0.000 2.469 443 S HA -0.165 4.274 4.470 -0.052 0.000 0.238 443 S C 1.314 175.875 174.600 -0.065 0.000 0.998 443 S CA 1.387 59.488 58.200 -0.164 0.000 0.957 443 S CB -0.687 62.449 63.200 -0.106 0.000 0.764 443 S HN 0.860 nan 8.310 nan 0.000 0.514 444 N N -1.118 117.577 118.700 -0.010 0.000 2.204 444 N HA 0.136 4.844 4.740 -0.052 0.000 0.219 444 N C -0.887 174.757 175.510 0.224 0.000 1.151 444 N CA -0.747 52.360 53.050 0.094 0.000 0.867 444 N CB -0.481 38.068 38.487 0.105 0.000 1.043 444 N HN 0.303 nan 8.380 nan 0.000 0.516 445 W N 1.970 123.228 121.300 -0.070 0.000 2.469 445 W HA 0.286 4.914 4.660 -0.053 0.000 0.321 445 W C 0.127 176.521 176.519 -0.208 0.000 1.415 445 W CA -0.828 56.407 57.345 -0.184 0.000 1.308 445 W CB 0.265 29.546 29.460 -0.299 0.000 1.368 445 W HN -0.046 nan 8.180 nan 0.000 0.546 446 K N 3.020 123.419 120.400 -0.000 0.000 2.419 446 K HA 0.217 4.506 4.320 -0.052 0.000 0.244 446 K C 0.312 176.856 176.600 -0.093 0.000 1.045 446 K CA -0.357 55.925 56.287 -0.010 0.000 1.004 446 K CB 0.736 33.266 32.500 0.049 0.000 1.376 446 K HN 0.324 nan 8.250 nan 0.000 0.460 447 T N -0.119 114.339 114.554 -0.160 0.000 2.910 447 T HA 0.312 4.631 4.350 -0.052 0.000 0.293 447 T C -2.478 172.191 174.700 -0.051 0.000 1.015 447 T CA -2.251 59.757 62.100 -0.154 0.000 1.094 447 T CB 0.950 69.729 68.868 -0.147 0.000 0.968 447 T HN 0.088 nan 8.240 nan 0.000 0.521 448 P HA 0.349 nan 4.420 nan 0.000 0.267 448 P C -0.579 176.426 177.300 -0.492 0.000 1.205 448 P CA -0.202 62.785 63.100 -0.187 0.000 0.765 448 P CB 0.204 31.838 31.700 -0.109 0.000 0.828 449 A N 4.556 126.902 122.820 -0.789 0.000 2.302 449 A HA 0.515 4.804 4.320 -0.052 0.000 0.285 449 A C 0.266 177.304 177.584 -0.911 0.000 1.105 449 A CA -0.578 50.441 52.037 -1.697 0.000 0.816 449 A CB 0.084 18.171 19.000 -1.522 0.000 1.067 449 A HN 0.473 nan 8.150 nan 0.000 0.489 450 M N 1.393 120.516 119.600 -0.795 0.000 2.233 450 M HA 0.415 4.864 4.480 -0.052 0.000 0.350 450 M C 0.537 176.810 176.300 -0.046 0.000 1.176 450 M CA 0.135 55.312 55.300 -0.207 0.000 1.150 450 M CB 1.096 33.694 32.600 -0.004 0.000 1.530 450 M HN 0.815 nan 8.290 nan 0.000 0.459 451 A N 3.355 126.154 122.820 -0.034 0.000 2.284 451 A HA 0.939 5.228 4.320 -0.052 0.000 0.317 451 A C -1.247 176.371 177.584 0.057 0.000 1.120 451 A CA -0.768 51.282 52.037 0.022 0.000 0.900 451 A CB 1.156 20.153 19.000 -0.004 0.000 1.319 451 A HN 0.856 nan 8.150 nan 0.000 0.494 452 L N -0.578 120.653 121.223 0.013 0.000 2.431 452 L HA 0.700 5.008 4.340 -0.052 0.000 0.266 452 L C -1.136 175.661 176.870 -0.122 0.000 0.978 452 L CA -0.109 54.637 54.840 -0.157 0.000 0.822 452 L CB 2.503 44.316 42.059 -0.410 0.000 1.310 452 L HN 0.692 nan 8.230 nan 0.000 0.409 453 T N 3.797 118.224 114.554 -0.212 0.000 2.841 453 T HA 0.478 4.797 4.350 -0.052 0.000 0.285 453 T C -0.841 173.720 174.700 -0.232 0.000 0.991 453 T CA -0.135 61.865 62.100 -0.166 0.000 0.966 453 T CB 0.768 69.589 68.868 -0.078 0.000 0.962 453 T HN 0.232 nan 8.240 nan 0.000 0.438 454 F N 3.256 123.106 119.950 -0.167 0.000 2.404 454 F HA 0.366 4.866 4.527 -0.045 0.000 0.359 454 F C 1.318 177.071 175.800 -0.078 0.000 1.134 454 F CA -0.812 57.141 58.000 -0.080 0.000 1.160 454 F CB 0.260 39.212 39.000 -0.079 0.000 1.186 454 F HN 0.197 nan 8.300 nan 0.000 0.526 455 R N 1.587 122.128 120.500 0.069 0.000 2.441 455 R HA 0.448 4.757 4.340 -0.052 0.000 0.284 455 R C 0.970 177.417 176.300 0.244 0.000 1.070 455 R CA -0.092 56.088 56.100 0.132 0.000 1.047 455 R CB 0.918 31.304 30.300 0.144 0.000 1.016 455 R HN 0.756 nan 8.270 nan 0.000 0.477 456 A N 2.691 125.622 122.820 0.184 0.000 2.123 456 A HA -0.004 4.285 4.320 -0.052 0.000 0.214 456 A C 0.236 177.935 177.584 0.191 0.000 1.152 456 A CA 0.553 52.694 52.037 0.173 0.000 0.728 456 A CB -0.072 19.003 19.000 0.125 0.000 0.814 456 A HN 0.571 nan 8.150 nan 0.000 0.464 457 N N 1.574 120.409 118.700 0.225 0.000 2.456 457 N HA 0.263 4.971 4.740 -0.052 0.000 0.288 457 N C -0.235 175.452 175.510 0.295 0.000 1.059 457 N CA -0.409 52.768 53.050 0.213 0.000 0.946 457 N CB 0.886 39.486 38.487 0.189 0.000 1.150 457 N HN 0.586 nan 8.380 nan 0.000 0.479 458 N N 0.564 119.361 118.700 0.162 0.000 2.285 458 N HA -0.004 4.704 4.740 -0.052 0.000 0.262 458 N C 0.941 176.464 175.510 0.022 0.000 1.299 458 N CA -0.353 52.688 53.050 -0.015 0.000 0.930 458 N CB 0.004 38.515 38.487 0.039 0.000 1.157 458 N HN 0.538 nan 8.380 nan 0.000 0.532 459 F N -2.493 117.359 119.950 -0.164 0.000 2.408 459 F HA 0.176 4.729 4.527 0.044 0.000 0.300 459 F C 1.210 177.023 175.800 0.022 0.000 1.090 459 F CA 0.253 58.257 58.000 0.007 0.000 1.427 459 F CB -0.725 38.237 39.000 -0.063 0.000 1.070 459 F HN 0.273 nan 8.300 nan 0.000 0.549 460 F N 1.565 121.173 119.950 -0.570 0.000 2.502 460 F HA 0.238 4.752 4.527 -0.022 0.000 0.298 460 F C 2.165 177.923 175.800 -0.070 0.000 1.111 460 F CA 0.997 58.793 58.000 -0.340 0.000 1.445 460 F CB -0.565 38.178 39.000 -0.430 0.000 1.081 460 F HN 0.256 nan 8.300 nan 0.000 0.558 461 G N 0.278 109.178 108.800 0.165 0.000 2.131 461 G HA2 -0.219 3.710 3.960 -0.052 0.000 0.223 461 G HA3 -0.219 3.710 3.960 -0.052 0.000 0.223 461 G C -0.249 174.722 174.900 0.117 0.000 0.990 461 G CA -0.028 45.165 45.100 0.154 0.000 0.671 461 G HN 0.151 nan 8.290 nan 0.000 0.521 462 V N 1.132 121.108 119.914 0.104 0.000 2.398 462 V HA 0.472 4.561 4.120 -0.052 0.000 0.286 462 V C -1.787 174.345 176.094 0.063 0.000 1.026 462 V CA -1.937 60.393 62.300 0.050 0.000 0.868 462 V CB 1.865 33.671 31.823 -0.028 0.000 0.982 462 V HN 0.067 nan 8.190 nan 0.000 0.443 463 P HA 0.028 nan 4.420 nan 0.000 0.261 463 P C 0.014 177.350 177.300 0.059 0.000 1.183 463 P CA 0.376 63.516 63.100 0.067 0.000 0.761 463 P CB 0.156 31.887 31.700 0.052 0.000 0.785 464 Q N 2.769 122.618 119.800 0.082 0.000 2.139 464 Q HA 0.624 4.932 4.340 -0.052 0.000 0.219 464 Q C -0.132 175.916 176.000 0.081 0.000 0.805 464 Q CA -0.565 55.282 55.803 0.074 0.000 1.024 464 Q CB 0.810 29.598 28.738 0.082 0.000 1.163 464 Q HN 0.319 nan 8.270 nan 0.000 0.485 465 A N 0.313 123.184 122.820 0.085 0.000 2.544 465 A HA 0.751 5.040 4.320 -0.052 0.000 0.291 465 A C -1.466 176.165 177.584 0.080 0.000 1.055 465 A CA -0.503 51.588 52.037 0.089 0.000 0.651 465 A CB 0.195 19.262 19.000 0.112 0.000 1.296 465 A HN 0.372 nan 8.150 nan 0.000 0.431 466 A N 0.099 122.963 122.820 0.073 0.000 2.386 466 A HA 0.619 4.907 4.320 -0.052 0.000 0.248 466 A C 1.531 179.160 177.584 0.074 0.000 1.082 466 A CA 0.596 52.670 52.037 0.061 0.000 0.789 466 A CB -0.075 18.950 19.000 0.043 0.000 1.025 466 A HN 2.428 nan 8.150 nan 0.000 0.490 467 A N 0.823 123.684 122.820 0.068 0.000 1.927 467 A HA -0.228 4.060 4.320 -0.052 0.000 0.220 467 A C 1.829 179.462 177.584 0.083 0.000 1.185 467 A CA 2.036 54.120 52.037 0.077 0.000 0.639 467 A CB -0.759 18.283 19.000 0.069 0.000 0.820 467 A HN 0.985 nan 8.150 nan 0.000 0.451 468 E N 0.011 120.256 120.200 0.074 0.000 2.338 468 E HA -0.196 4.123 4.350 -0.052 0.000 0.197 468 E C 1.208 177.865 176.600 0.095 0.000 1.007 468 E CA 1.208 57.654 56.400 0.078 0.000 0.849 468 E CB -0.384 29.350 29.700 0.057 0.000 0.774 468 E HN 0.783 nan 8.360 nan 0.000 0.506 469 E N 1.087 121.351 120.200 0.106 0.000 2.482 469 E HA 0.016 4.334 4.350 -0.052 0.000 0.196 469 E C 0.023 176.677 176.600 0.089 0.000 1.047 469 E CA 0.181 56.665 56.400 0.140 0.000 0.869 469 E CB 0.134 29.941 29.700 0.177 0.000 0.836 469 E HN 0.125 nan 8.360 nan 0.000 0.520 470 T N 2.216 116.814 114.554 0.072 0.000 2.908 470 T HA 0.047 4.366 4.350 -0.052 0.000 0.301 470 T C 0.312 174.990 174.700 -0.037 0.000 1.019 470 T CA 0.304 62.415 62.100 0.018 0.000 1.152 470 T CB 0.469 69.341 68.868 0.006 0.000 0.966 470 T HN -0.055 nan 8.240 nan 0.000 0.540 471 R N 1.900 122.355 120.500 -0.075 0.000 2.778 471 R HA 0.454 4.763 4.340 -0.052 0.000 0.277 471 R C -0.482 175.744 176.300 -0.124 0.000 0.977 471 R CA -0.687 55.374 56.100 -0.065 0.000 0.950 471 R CB 1.363 31.583 30.300 -0.134 0.000 1.165 471 R HN 0.685 nan 8.270 nan 0.000 0.474 472 H N 1.071 120.222 119.070 0.135 0.000 2.637 472 H HA 0.295 4.820 4.556 -0.051 0.000 0.363 472 H C -0.777 174.620 175.328 0.116 0.000 1.131 472 H CA -0.506 55.616 56.048 0.124 0.000 1.183 472 H CB 2.844 32.646 29.762 0.066 0.000 1.637 472 H HN 0.365 nan 8.280 nan 0.000 0.531 473 Q N 1.318 121.257 119.800 0.233 0.000 2.321 473 Q HA 0.535 4.844 4.340 -0.052 0.000 0.270 473 Q C -0.103 175.953 176.000 0.093 0.000 1.032 473 Q CA -0.660 55.234 55.803 0.152 0.000 0.784 473 Q CB 1.956 30.795 28.738 0.169 0.000 1.264 473 Q HN 0.786 nan 8.270 nan 0.000 0.448 474 A N 3.729 126.589 122.820 0.067 0.000 1.883 474 A HA -0.155 4.133 4.320 -0.052 0.000 0.217 474 A C 0.759 178.364 177.584 0.035 0.000 1.186 474 A CA 1.474 53.532 52.037 0.036 0.000 0.624 474 A CB -0.211 18.807 19.000 0.029 0.000 0.822 474 A HN 0.777 nan 8.150 nan 0.000 0.444 475 E N -0.488 119.745 120.200 0.056 0.000 2.089 475 E HA 0.307 4.625 4.350 -0.052 0.000 0.284 475 E C -1.101 175.545 176.600 0.078 0.000 1.023 475 E CA -0.841 55.621 56.400 0.102 0.000 0.819 475 E CB 0.276 30.055 29.700 0.133 0.000 1.076 475 E HN 0.383 nan 8.360 nan 0.000 0.396 476 Y N 4.038 124.357 120.300 0.032 0.000 2.597 476 Y HA 0.008 4.521 4.550 -0.062 0.000 0.336 476 Y C -0.631 175.312 175.900 0.072 0.000 1.216 476 Y CA 0.521 58.606 58.100 -0.024 0.000 1.463 476 Y CB 0.615 39.100 38.460 0.041 0.000 1.303 476 Y HN 0.499 nan 8.280 nan 0.000 0.576 477 Q N 4.782 123.996 119.800 -0.976 0.000 2.275 477 Q HA 0.158 4.467 4.340 -0.052 0.000 0.266 477 Q C -1.085 174.476 176.000 -0.731 0.000 1.002 477 Q CA -0.931 54.526 55.803 -0.577 0.000 0.761 477 Q CB 1.263 29.850 28.738 -0.252 0.000 1.255 477 Q HN 0.606 nan 8.270 nan 0.000 0.446 478 N N 3.839 122.331 118.700 -0.347 0.000 2.971 478 N HA 0.022 4.730 4.740 -0.052 0.000 0.294 478 N C -1.071 174.588 175.510 0.249 0.000 1.210 478 N CA 0.192 53.315 53.050 0.121 0.000 1.157 478 N CB 0.044 38.771 38.487 0.399 0.000 1.450 478 N HN 0.565 nan 8.380 nan 0.000 0.527 479 R N -0.723 119.920 120.500 0.238 0.000 2.846 479 R HA 0.694 5.003 4.340 -0.052 0.000 0.263 479 R C 0.064 176.468 176.300 0.174 0.000 1.080 479 R CA -1.144 55.041 56.100 0.142 0.000 0.961 479 R CB -0.049 30.294 30.300 0.072 0.000 1.231 479 R HN 0.065 nan 8.270 nan 0.000 0.465 480 G N -0.072 108.731 108.800 0.005 0.000 2.432 480 G HA2 0.126 4.054 3.960 -0.052 0.000 0.239 480 G HA3 0.126 4.054 3.960 -0.052 0.000 0.239 480 G C 0.445 175.384 174.900 0.065 0.000 1.291 480 G CA -0.231 44.825 45.100 -0.073 0.000 0.863 480 G HN 0.594 nan 8.290 nan 0.000 0.560 481 T N 1.089 115.534 114.554 -0.181 0.000 2.778 481 T HA -0.095 4.223 4.350 -0.052 0.000 0.269 481 T C 0.867 175.609 174.700 0.071 0.000 1.050 481 T CA 2.146 64.096 62.100 -0.251 0.000 1.137 481 T CB -0.162 68.543 68.868 -0.271 0.000 0.860 481 T HN 0.855 nan 8.240 nan 0.000 0.468 482 E N 0.231 120.467 120.200 0.062 0.000 2.393 482 E HA 0.537 4.856 4.350 -0.052 0.000 0.273 482 E C -1.349 175.246 176.600 -0.009 0.000 0.918 482 E CA -1.070 55.396 56.400 0.110 0.000 0.773 482 E CB 0.964 30.680 29.700 0.027 0.000 1.275 482 E HN -0.127 nan 8.360 nan 0.000 0.451 483 N N 1.614 120.345 118.700 0.051 0.000 2.296 483 N HA 0.328 5.037 4.740 -0.052 0.000 0.294 483 N C -1.733 173.840 175.510 0.105 0.000 1.033 483 N CA -0.593 52.412 53.050 -0.075 0.000 0.839 483 N CB 1.772 40.106 38.487 -0.256 0.000 1.395 483 N HN 0.738 nan 8.380 nan 0.000 0.479 484 D N 1.168 121.578 120.400 0.017 0.000 2.738 484 D HA 0.380 4.988 4.640 -0.052 0.000 0.237 484 D C -0.784 175.596 176.300 0.134 0.000 1.123 484 D CA -0.488 53.589 54.000 0.128 0.000 0.856 484 D CB 2.406 43.226 40.800 0.033 0.000 1.552 484 D HN 0.308 nan 8.370 nan 0.000 0.480 485 M N 1.969 121.711 119.600 0.237 0.000 2.327 485 M HA 0.483 4.932 4.480 -0.052 0.000 0.298 485 M C -2.121 174.234 176.300 0.091 0.000 1.065 485 M CA -0.750 54.657 55.300 0.177 0.000 0.916 485 M CB 1.734 34.540 32.600 0.343 0.000 1.630 485 M HN 0.375 nan 8.290 nan 0.000 0.442 486 I N 4.909 125.434 120.570 -0.076 0.000 2.404 486 I HA 0.488 4.627 4.170 -0.052 0.000 0.293 486 I C -0.877 175.065 176.117 -0.292 0.000 0.992 486 I CA -0.573 60.535 61.300 -0.320 0.000 1.149 486 I CB 2.011 39.684 38.000 -0.546 0.000 1.315 486 I HN 0.380 nan 8.210 nan 0.000 0.446 487 V N 6.519 126.237 119.914 -0.326 0.000 2.378 487 V HA 0.417 4.505 4.120 -0.052 0.000 0.288 487 V C -0.512 175.384 176.094 -0.329 0.000 1.016 487 V CA -0.578 61.621 62.300 -0.169 0.000 0.840 487 V CB 0.966 32.838 31.823 0.080 0.000 0.994 487 V HN 0.347 nan 8.190 nan 0.000 0.431 488 F N 2.106 122.013 119.950 -0.072 0.000 2.385 488 F HA 0.411 4.906 4.527 -0.054 0.000 0.336 488 F C 1.404 177.182 175.800 -0.037 0.000 1.100 488 F CA -0.235 57.715 58.000 -0.082 0.000 1.116 488 F CB 1.634 40.583 39.000 -0.085 0.000 1.166 488 F HN 0.588 nan 8.300 nan 0.000 0.511 489 S N 2.046 117.862 115.700 0.192 0.000 3.550 489 S HA -0.130 4.309 4.470 -0.052 0.000 0.372 489 S C -2.486 172.157 174.600 0.072 0.000 0.966 489 S CA -0.293 57.973 58.200 0.110 0.000 1.229 489 S CB -1.815 61.445 63.200 0.100 0.000 0.917 489 S HN 0.383 nan 8.310 nan 0.000 0.496 490 P HA 0.153 nan 4.420 nan 0.000 0.276 490 P C 1.162 178.488 177.300 0.044 0.000 1.235 490 P CA -0.113 63.017 63.100 0.049 0.000 0.772 490 P CB 0.857 32.589 31.700 0.052 0.000 0.871 491 T N -1.364 113.214 114.554 0.040 0.000 3.035 491 T HA -0.079 4.240 4.350 -0.052 0.000 0.268 491 T C 1.261 175.979 174.700 0.031 0.000 1.109 491 T CA 1.490 63.610 62.100 0.033 0.000 1.119 491 T CB -1.118 67.766 68.868 0.027 0.000 0.900 491 T HN 0.493 nan 8.240 nan 0.000 0.503 492 T N -1.308 113.268 114.554 0.036 0.000 3.105 492 T HA 0.378 4.697 4.350 -0.052 0.000 0.253 492 T C 0.546 175.271 174.700 0.041 0.000 1.047 492 T CA -0.317 61.805 62.100 0.036 0.000 0.944 492 T CB 0.091 68.982 68.868 0.037 0.000 1.016 492 T HN 0.318 nan 8.240 nan 0.000 0.544 493 S N 1.129 116.853 115.700 0.040 0.000 2.638 493 S HA 0.395 4.833 4.470 -0.052 0.000 0.302 493 S C 0.206 174.824 174.600 0.030 0.000 1.096 493 S CA -0.559 57.663 58.200 0.037 0.000 0.953 493 S CB 1.527 64.745 63.200 0.031 0.000 1.107 493 S HN 0.403 nan 8.310 nan 0.000 0.503 494 D N 1.302 121.719 120.400 0.028 0.000 2.339 494 D HA 0.079 4.687 4.640 -0.052 0.000 0.217 494 D C 0.012 176.328 176.300 0.026 0.000 1.050 494 D CA -0.139 53.876 54.000 0.025 0.000 0.856 494 D CB 0.163 40.976 40.800 0.022 0.000 0.922 494 D HN 0.168 nan 8.370 nan 0.000 0.518 495 R N 0.745 121.259 120.500 0.023 0.000 2.604 495 R HA 0.344 4.653 4.340 -0.052 0.000 0.287 495 R C -1.940 174.375 176.300 0.025 0.000 0.970 495 R CA -1.987 54.126 56.100 0.022 0.000 0.946 495 R CB 0.827 31.131 30.300 0.007 0.000 1.127 495 R HN -0.143 nan 8.270 nan 0.000 0.473 496 P HA -0.001 nan 4.420 nan 0.000 0.237 496 P C -0.139 177.211 177.300 0.084 0.000 1.178 496 P CA 0.610 63.757 63.100 0.078 0.000 0.766 496 P CB 0.503 32.264 31.700 0.102 0.000 0.876 497 V N -1.038 118.863 119.914 -0.023 0.000 3.098 497 V HA 0.385 4.474 4.120 -0.052 0.000 0.294 497 V C -2.036 173.872 176.094 -0.311 0.000 1.351 497 V CA -0.928 61.240 62.300 -0.220 0.000 0.999 497 V CB 1.900 33.496 31.823 -0.378 0.000 1.104 497 V HN -0.290 nan 8.190 nan 0.000 0.438 498 L N 4.746 125.696 121.223 -0.455 0.000 2.388 498 L HA 1.036 5.345 4.340 -0.052 0.000 0.264 498 L C -0.248 176.116 176.870 -0.844 0.000 0.998 498 L CA -0.452 54.002 54.840 -0.643 0.000 0.817 498 L CB 2.155 43.836 42.059 -0.630 0.000 1.338 498 L HN 0.925 nan 8.230 nan 0.000 0.414 499 A N 1.634 123.823 122.820 -1.051 0.000 2.572 499 A HA 0.861 5.150 4.320 -0.052 0.000 0.295 499 A C -2.129 174.940 177.584 -0.858 0.000 1.072 499 A CA -0.494 51.124 52.037 -0.698 0.000 0.691 499 A CB 1.716 20.517 19.000 -0.332 0.000 1.291 499 A HN 0.662 nan 8.150 nan 0.000 0.404 500 W N 0.832 121.965 121.300 -0.278 0.000 3.107 500 W HA 0.529 5.155 4.660 -0.056 0.000 0.331 500 W C -1.256 175.149 176.519 -0.190 0.000 1.204 500 W CA -0.267 56.887 57.345 -0.320 0.000 1.184 500 W CB 2.404 31.591 29.460 -0.454 0.000 1.421 500 W HN 1.021 nan 8.180 nan 0.000 0.544 501 D N -0.707 119.730 120.400 0.060 0.000 2.677 501 D HA 0.511 5.119 4.640 -0.052 0.000 0.298 501 D C -1.989 174.379 176.300 0.114 0.000 1.250 501 D CA -0.606 53.461 54.000 0.111 0.000 0.888 501 D CB 2.073 42.898 40.800 0.042 0.000 1.397 501 D HN 0.115 nan 8.370 nan 0.000 0.461 502 V N 0.100 120.118 119.914 0.173 0.000 2.612 502 V HA 0.530 4.619 4.120 -0.052 0.000 0.301 502 V C -1.605 174.588 176.094 0.165 0.000 1.059 502 V CA -0.472 61.939 62.300 0.186 0.000 0.886 502 V CB 1.559 33.569 31.823 0.312 0.000 1.007 502 V HN 0.557 nan 8.190 nan 0.000 0.426 503 V N 7.395 127.360 119.914 0.084 0.000 2.289 503 V HA 0.748 4.836 4.120 -0.052 0.000 0.272 503 V C 0.545 176.642 176.094 0.005 0.000 1.026 503 V CA 0.050 62.375 62.300 0.041 0.000 0.807 503 V CB 1.076 32.888 31.823 -0.018 0.000 1.044 503 V HN 1.062 nan 8.190 nan 0.000 0.443 504 A N 5.827 128.644 122.820 -0.005 0.000 2.303 504 A HA 0.818 5.107 4.320 -0.052 0.000 0.317 504 A C -1.722 175.741 177.584 -0.201 0.000 1.149 504 A CA -1.616 50.331 52.037 -0.150 0.000 0.822 504 A CB 1.209 20.064 19.000 -0.241 0.000 1.131 504 A HN 0.552 nan 8.150 nan 0.000 0.493 505 P HA 0.101 nan 4.420 nan 0.000 0.218 505 P C 0.686 177.847 177.300 -0.231 0.000 1.149 505 P CA 1.703 64.541 63.100 -0.437 0.000 0.817 505 P CB 0.247 31.633 31.700 -0.522 0.000 0.785 506 G N -2.129 106.573 108.800 -0.164 0.000 2.451 506 G HA2 0.186 4.114 3.960 -0.052 0.000 0.292 506 G HA3 0.186 4.114 3.960 -0.052 0.000 0.292 506 G C -0.326 174.545 174.900 -0.048 0.000 1.427 506 G CA -0.228 44.830 45.100 -0.070 0.000 0.792 506 G HN -0.168 nan 8.290 nan 0.000 0.498 507 Q N 0.084 119.865 119.800 -0.033 0.000 2.124 507 Q HA 0.069 4.378 4.340 -0.052 0.000 0.202 507 Q C 1.386 177.398 176.000 0.020 0.000 0.977 507 Q CA 2.145 57.899 55.803 -0.081 0.000 0.850 507 Q CB -0.149 28.491 28.738 -0.163 0.000 0.901 507 Q HN 0.639 nan 8.270 nan 0.000 0.429 508 S N -1.701 114.070 115.700 0.117 0.000 2.525 508 S HA 0.623 5.062 4.470 -0.052 0.000 0.290 508 S C 0.427 175.161 174.600 0.224 0.000 1.152 508 S CA -0.320 58.005 58.200 0.209 0.000 1.072 508 S CB 1.410 64.781 63.200 0.286 0.000 1.027 508 S HN 0.408 nan 8.310 nan 0.000 0.500 509 G N 2.928 111.885 108.800 0.262 0.000 3.324 509 G HA2 0.199 4.128 3.960 -0.052 0.000 0.251 509 G HA3 0.199 4.128 3.960 -0.052 0.000 0.251 509 G C -0.135 174.993 174.900 0.380 0.000 1.072 509 G CA -0.364 44.904 45.100 0.280 0.000 0.787 509 G HN 0.619 nan 8.290 nan 0.000 0.537 510 F N 1.812 121.894 119.950 0.221 0.000 2.495 510 F HA 0.569 5.063 4.527 -0.054 0.000 0.365 510 F C -0.135 175.699 175.800 0.056 0.000 1.090 510 F CA -0.957 57.119 58.000 0.126 0.000 1.235 510 F CB 0.527 39.583 39.000 0.093 0.000 1.119 510 F HN -0.142 nan 8.300 nan 0.000 0.562 511 I N 6.365 126.377 120.570 -0.930 0.000 2.478 511 I HA 0.405 4.544 4.170 -0.052 0.000 0.287 511 I C -0.018 175.364 176.117 -1.225 0.000 1.042 511 I CA -1.002 59.773 61.300 -0.875 0.000 1.067 511 I CB 1.485 39.195 38.000 -0.484 0.000 1.233 511 I HN 0.792 nan 8.210 nan 0.000 0.431 512 A N 7.573 129.819 122.820 -0.958 0.000 2.409 512 A HA 0.337 4.625 4.320 -0.052 0.000 0.246 512 A C -1.640 175.792 177.584 -0.252 0.000 1.099 512 A CA -0.716 51.041 52.037 -0.467 0.000 0.789 512 A CB -0.349 18.628 19.000 -0.038 0.000 1.053 512 A HN 0.598 nan 8.150 nan 0.000 0.503 513 P HA -0.165 nan 4.420 nan 0.000 0.216 513 P C 0.409 177.670 177.300 -0.066 0.000 1.150 513 P CA 1.788 64.852 63.100 -0.060 0.000 0.843 513 P CB -0.027 31.671 31.700 -0.004 0.000 0.787 514 D N -2.179 118.185 120.400 -0.059 0.000 2.319 514 D HA 0.119 4.728 4.640 -0.052 0.000 0.230 514 D C 1.340 177.593 176.300 -0.079 0.000 1.094 514 D CA 0.396 54.364 54.000 -0.053 0.000 0.856 514 D CB -0.960 39.822 40.800 -0.031 0.000 0.915 514 D HN 0.222 nan 8.370 nan 0.000 0.517 515 G N -0.542 108.184 108.800 -0.123 0.000 2.176 515 G HA2 -0.276 3.653 3.960 -0.052 0.000 0.253 515 G HA3 -0.276 3.653 3.960 -0.052 0.000 0.253 515 G C 0.421 175.212 174.900 -0.181 0.000 0.979 515 G CA 0.262 45.272 45.100 -0.150 0.000 0.641 515 G HN 0.437 nan 8.290 nan 0.000 0.530 516 T N 1.815 116.276 114.554 -0.154 0.000 2.784 516 T HA 0.419 4.738 4.350 -0.052 0.000 0.291 516 T C 0.796 175.371 174.700 -0.209 0.000 0.942 516 T CA 0.040 62.057 62.100 -0.138 0.000 1.161 516 T CB 1.809 70.639 68.868 -0.063 0.000 0.885 516 T HN 0.364 nan 8.240 nan 0.000 0.534 517 V N 4.073 123.832 119.914 -0.258 0.000 2.811 517 V HA 0.049 4.138 4.120 -0.052 0.000 0.302 517 V C 0.845 176.859 176.094 -0.133 0.000 1.063 517 V CA -0.379 61.689 62.300 -0.387 0.000 1.088 517 V CB 1.216 32.702 31.823 -0.562 0.000 0.982 517 V HN 0.877 nan 8.190 nan 0.000 0.485 518 D N 2.843 123.243 120.400 -0.000 0.000 2.399 518 D HA 0.047 4.656 4.640 -0.052 0.000 0.241 518 D C 1.384 177.739 176.300 0.092 0.000 1.133 518 D CA 0.082 54.183 54.000 0.169 0.000 0.890 518 D CB 0.773 41.772 40.800 0.331 0.000 1.201 518 D HN 0.652 nan 8.370 nan 0.000 0.432 519 K N 1.939 122.331 120.400 -0.015 0.000 2.211 519 K HA -0.188 4.101 4.320 -0.052 0.000 0.204 519 K C 0.420 176.873 176.600 -0.244 0.000 1.047 519 K CA 1.249 57.432 56.287 -0.172 0.000 0.935 519 K CB -0.083 32.224 32.500 -0.321 0.000 0.728 519 K HN 0.485 nan 8.250 nan 0.000 0.452 520 H N -0.690 118.456 119.070 0.127 0.000 2.503 520 H HA 0.060 4.585 4.556 -0.052 0.000 0.296 520 H C 0.091 175.498 175.328 0.131 0.000 1.097 520 H CA -0.403 55.706 56.048 0.101 0.000 1.055 520 H CB 0.046 29.849 29.762 0.068 0.000 1.580 520 H HN 0.308 nan 8.280 nan 0.000 0.546 521 Y N 2.282 122.635 120.300 0.088 0.000 2.395 521 Y HA -0.075 4.446 4.550 -0.049 0.000 0.293 521 Y C 1.386 177.296 175.900 0.015 0.000 1.123 521 Y CA 1.345 59.478 58.100 0.056 0.000 1.227 521 Y CB 0.827 39.306 38.460 0.031 0.000 1.012 521 Y HN 0.334 nan 8.280 nan 0.000 0.552 522 E N -1.261 118.987 120.200 0.080 0.000 2.858 522 E HA 0.046 4.365 4.350 -0.052 0.000 0.195 522 E C -0.066 176.534 176.600 -0.002 0.000 0.952 522 E CA 0.373 56.749 56.400 -0.039 0.000 1.294 522 E CB -0.424 29.299 29.700 0.039 0.000 1.048 522 E HN 0.446 nan 8.360 nan 0.000 0.485 523 D N 1.033 121.464 120.400 0.051 0.000 2.336 523 D HA -0.078 4.531 4.640 -0.052 0.000 0.229 523 D C 1.010 177.338 176.300 0.047 0.000 1.061 523 D CA 0.102 54.143 54.000 0.068 0.000 0.875 523 D CB 0.242 41.124 40.800 0.137 0.000 0.904 523 D HN 0.330 nan 8.370 nan 0.000 0.525 524 Q N -0.570 119.234 119.800 0.008 0.000 2.149 524 Q HA 0.182 4.491 4.340 -0.052 0.000 0.221 524 Q C 1.347 177.351 176.000 0.008 0.000 0.807 524 Q CA -0.296 55.519 55.803 0.019 0.000 1.000 524 Q CB 0.715 29.464 28.738 0.018 0.000 1.157 524 Q HN 0.082 nan 8.270 nan 0.000 0.487 525 L N 1.234 122.420 121.223 -0.063 0.000 2.027 525 L HA -0.119 4.190 4.340 -0.052 0.000 0.206 525 L C 1.919 178.791 176.870 0.004 0.000 1.074 525 L CA 1.859 56.624 54.840 -0.124 0.000 0.745 525 L CB 0.007 41.939 42.059 -0.211 0.000 0.898 525 L HN -0.059 nan 8.230 nan 0.000 0.433 526 K N -0.808 119.600 120.400 0.014 0.000 2.155 526 K HA -0.148 4.140 4.320 -0.052 0.000 0.203 526 K C 2.073 178.702 176.600 0.048 0.000 1.052 526 K CA 1.625 57.932 56.287 0.034 0.000 0.948 526 K CB -0.503 32.014 32.500 0.028 0.000 0.728 526 K HN 0.432 nan 8.250 nan 0.000 0.448 527 M N -0.084 119.553 119.600 0.062 0.000 2.117 527 M HA -0.236 4.212 4.480 -0.052 0.000 0.262 527 M C 2.190 178.542 176.300 0.086 0.000 1.065 527 M CA 1.625 56.967 55.300 0.070 0.000 1.114 527 M CB -0.263 32.383 32.600 0.076 0.000 1.361 527 M HN 0.064 nan 8.290 nan 0.000 0.408 528 Y N 1.093 121.397 120.300 0.006 0.000 2.097 528 Y HA -0.313 4.202 4.550 -0.058 0.000 0.282 528 Y C 2.339 178.162 175.900 -0.128 0.000 1.152 528 Y CA 2.567 60.671 58.100 0.008 0.000 1.136 528 Y CB -0.547 37.967 38.460 0.091 0.000 0.975 528 Y HN 0.423 nan 8.280 nan 0.000 0.498 529 E N 0.280 120.477 120.200 -0.006 0.000 2.097 529 E HA -0.290 4.029 4.350 -0.052 0.000 0.196 529 E C 0.933 177.326 176.600 -0.344 0.000 1.000 529 E CA 1.658 57.965 56.400 -0.156 0.000 0.804 529 E CB -0.391 29.310 29.700 0.002 0.000 0.740 529 E HN 0.747 nan 8.360 nan 0.000 0.454 530 N N -0.816 117.780 118.700 -0.173 0.000 2.295 530 N HA -0.003 4.706 4.740 -0.052 0.000 0.221 530 N C -0.593 174.978 175.510 0.102 0.000 1.129 530 N CA -0.014 53.016 53.050 -0.034 0.000 0.836 530 N CB -0.288 38.231 38.487 0.053 0.000 1.040 530 N HN 0.158 nan 8.380 nan 0.000 0.494 531 F N -1.848 118.097 119.950 -0.009 0.000 3.057 531 F HA -0.189 4.304 4.527 -0.056 0.000 0.287 531 F C 1.229 177.182 175.800 0.256 0.000 0.834 531 F CA 0.464 58.512 58.000 0.081 0.000 1.147 531 F CB -1.769 37.267 39.000 0.061 0.000 1.245 531 F HN 0.315 nan 8.300 nan 0.000 0.509 532 G N 0.220 109.146 108.800 0.210 0.000 2.563 532 G HA2 0.736 4.665 3.960 -0.052 0.000 0.283 532 G HA3 0.736 4.665 3.960 -0.052 0.000 0.283 532 G C -0.114 174.827 174.900 0.067 0.000 1.309 532 G CA -0.283 44.873 45.100 0.094 0.000 1.022 532 G HN 0.473 nan 8.290 nan 0.000 0.501 533 R N -1.507 118.922 120.500 -0.117 0.000 2.687 533 R HA 0.564 4.873 4.340 -0.052 0.000 0.265 533 R C -1.640 174.613 176.300 -0.077 0.000 1.048 533 R CA -1.202 54.807 56.100 -0.152 0.000 0.884 533 R CB 1.272 31.195 30.300 -0.627 0.000 1.258 533 R HN 0.579 nan 8.270 nan 0.000 0.469 534 K N 0.146 120.536 120.400 -0.016 0.000 2.340 534 K HA 0.517 4.806 4.320 -0.052 0.000 0.244 534 K C -0.837 175.662 176.600 -0.169 0.000 0.973 534 K CA -0.921 55.341 56.287 -0.042 0.000 0.828 534 K CB 1.929 34.384 32.500 -0.075 0.000 1.226 534 K HN 0.456 nan 8.250 nan 0.000 0.437 535 S N 1.265 116.701 115.700 -0.439 0.000 2.549 535 S HA 0.205 4.644 4.470 -0.052 0.000 0.283 535 S C -0.148 173.708 174.600 -1.241 0.000 1.320 535 S CA -0.647 56.915 58.200 -1.063 0.000 1.058 535 S CB -0.127 62.152 63.200 -1.534 0.000 0.882 535 S HN 0.387 nan 8.310 nan 0.000 0.498 536 L N 3.155 123.762 121.223 -1.027 0.000 2.292 536 L HA 0.425 4.734 4.340 -0.052 0.000 0.284 536 L C -0.569 175.850 176.870 -0.752 0.000 1.065 536 L CA -0.435 53.955 54.840 -0.751 0.000 0.806 536 L CB 0.685 42.511 42.059 -0.389 0.000 1.175 536 L HN 0.696 nan 8.230 nan 0.000 0.431 537 W N 3.932 125.133 121.300 -0.165 0.000 2.512 537 W HA 0.434 5.065 4.660 -0.048 0.000 0.335 537 W C 0.422 176.905 176.519 -0.061 0.000 1.088 537 W CA -0.689 56.580 57.345 -0.127 0.000 1.236 537 W CB 1.392 30.788 29.460 -0.108 0.000 1.307 537 W HN 0.346 nan 8.180 nan 0.000 0.567 538 L N 1.279 122.642 121.223 0.233 0.000 2.664 538 L HA 0.218 4.526 4.340 -0.052 0.000 0.198 538 L C 1.283 178.212 176.870 0.097 0.000 1.057 538 L CA 0.865 55.807 54.840 0.170 0.000 0.871 538 L CB -0.525 41.614 42.059 0.134 0.000 1.364 538 L HN 0.362 nan 8.230 nan 0.000 0.483 539 T N -1.855 112.744 114.554 0.076 0.000 2.926 539 T HA 0.090 4.408 4.350 -0.052 0.000 0.307 539 T C 1.014 175.666 174.700 -0.080 0.000 1.059 539 T CA -0.170 61.931 62.100 0.001 0.000 1.122 539 T CB 0.702 69.583 68.868 0.021 0.000 0.972 539 T HN 0.269 nan 8.240 nan 0.000 0.545 540 K N 0.908 121.237 120.400 -0.118 0.000 2.152 540 K HA -0.203 4.085 4.320 -0.052 0.000 0.206 540 K C 2.405 178.940 176.600 -0.108 0.000 1.048 540 K CA 1.655 57.859 56.287 -0.139 0.000 0.933 540 K CB -0.139 32.297 32.500 -0.107 0.000 0.721 540 K HN 0.767 nan 8.250 nan 0.000 0.447 541 Q N 0.841 120.589 119.800 -0.086 0.000 2.079 541 Q HA -0.166 4.143 4.340 -0.052 0.000 0.200 541 Q C 1.296 177.209 176.000 -0.144 0.000 0.974 541 Q CA 1.494 57.239 55.803 -0.098 0.000 0.840 541 Q CB 0.222 28.917 28.738 -0.071 0.000 0.898 541 Q HN 0.209 nan 8.270 nan 0.000 0.430 542 D N -0.530 119.791 120.400 -0.133 0.000 2.149 542 D HA -0.112 4.497 4.640 -0.052 0.000 0.201 542 D C 1.917 178.000 176.300 -0.363 0.000 0.972 542 D CA 0.899 54.751 54.000 -0.246 0.000 0.835 542 D CB 0.034 40.779 40.800 -0.092 0.000 0.966 542 D HN 0.122 nan 8.370 nan 0.000 0.476 543 V N 0.991 120.796 119.914 -0.182 0.000 2.358 543 V HA -0.212 3.877 4.120 -0.052 0.000 0.246 543 V C 2.428 178.434 176.094 -0.147 0.000 1.047 543 V CA 1.602 63.825 62.300 -0.127 0.000 1.035 543 V CB -0.345 31.447 31.823 -0.051 0.000 0.658 543 V HN 0.096 nan 8.190 nan 0.000 0.452 544 E N 1.185 121.294 120.200 -0.152 0.000 2.072 544 E HA -0.152 4.167 4.350 -0.052 0.000 0.191 544 E C 2.062 178.544 176.600 -0.198 0.000 0.985 544 E CA 1.653 57.970 56.400 -0.138 0.000 0.801 544 E CB -0.514 29.116 29.700 -0.118 0.000 0.750 544 E HN 0.491 nan 8.360 nan 0.000 0.452 545 A N -0.360 122.284 122.820 -0.293 0.000 2.121 545 A HA -0.119 4.170 4.320 -0.052 0.000 0.218 545 A C 1.183 178.364 177.584 -0.672 0.000 1.154 545 A CA 1.323 53.091 52.037 -0.448 0.000 0.679 545 A CB -0.444 18.246 19.000 -0.516 0.000 0.795 545 A HN 0.392 nan 8.150 nan 0.000 0.458 546 H N -1.273 117.578 119.070 -0.364 0.000 2.662 546 H HA 0.178 4.703 4.556 -0.051 0.000 0.268 546 H C -0.011 175.243 175.328 -0.123 0.000 1.152 546 H CA -0.278 55.598 56.048 -0.287 0.000 1.072 546 H CB 0.106 29.535 29.762 -0.555 0.000 1.660 546 H HN 0.449 nan 8.280 nan 0.000 0.584 547 K N 2.130 122.497 120.400 -0.056 0.000 2.412 547 K HA -0.041 4.248 4.320 -0.052 0.000 0.281 547 K C 1.098 177.708 176.600 0.016 0.000 1.027 547 K CA 0.168 56.449 56.287 -0.009 0.000 0.989 547 K CB 0.996 33.476 32.500 -0.034 0.000 0.935 547 K HN 0.332 nan 8.250 nan 0.000 0.475 548 E N 2.314 122.544 120.200 0.050 0.000 2.330 548 E HA -0.008 4.311 4.350 -0.052 0.000 0.200 548 E C -0.589 176.043 176.600 0.055 0.000 0.922 548 E CA 0.100 56.541 56.400 0.069 0.000 0.935 548 E CB 0.451 30.226 29.700 0.126 0.000 0.917 548 E HN 0.654 nan 8.360 nan 0.000 0.491 549 S N -0.717 115.012 115.700 0.048 0.000 2.596 549 S HA 0.428 4.867 4.470 -0.052 0.000 0.270 549 S C -1.097 173.518 174.600 0.027 0.000 1.155 549 S CA -0.949 57.273 58.200 0.037 0.000 0.827 549 S CB 2.068 65.296 63.200 0.047 0.000 1.130 549 S HN 0.155 nan 8.310 nan 0.000 0.467 550 Q N 0.100 119.912 119.800 0.020 0.000 2.377 550 Q HA 0.588 4.896 4.340 -0.052 0.000 0.279 550 Q C -2.088 173.921 176.000 0.016 0.000 1.049 550 Q CA -0.384 55.428 55.803 0.016 0.000 0.825 550 Q CB 2.183 30.926 28.738 0.009 0.000 1.401 550 Q HN 0.881 nan 8.270 nan 0.000 0.404 551 E N 2.400 122.608 120.200 0.014 0.000 2.311 551 E HA 0.436 4.755 4.350 -0.052 0.000 0.281 551 E C -1.902 174.703 176.600 0.008 0.000 0.905 551 E CA -0.585 55.824 56.400 0.015 0.000 0.778 551 E CB 2.112 31.819 29.700 0.012 0.000 1.240 551 E HN 0.386 nan 8.360 nan 0.000 0.410 552 V N 5.470 125.394 119.914 0.016 0.000 2.435 552 V HA 0.445 4.533 4.120 -0.052 0.000 0.290 552 V C -0.098 175.988 176.094 -0.013 0.000 1.030 552 V CA -0.610 61.679 62.300 -0.017 0.000 0.881 552 V CB 1.283 33.111 31.823 0.009 0.000 0.983 552 V HN 0.623 nan 8.190 nan 0.000 0.445 553 L N 4.621 125.785 121.223 -0.100 0.000 2.334 553 L HA 0.620 4.928 4.340 -0.052 0.000 0.276 553 L C -0.950 175.783 176.870 -0.229 0.000 1.014 553 L CA -0.721 54.083 54.840 -0.059 0.000 0.815 553 L CB 1.562 43.601 42.059 -0.034 0.000 1.268 553 L HN 0.652 nan 8.230 nan 0.000 0.428 554 H N 1.557 120.631 119.070 0.007 0.000 2.762 554 H HA 0.630 5.155 4.556 -0.052 0.000 0.310 554 H C -0.954 174.378 175.328 0.006 0.000 1.004 554 H CA -0.418 55.634 56.048 0.008 0.000 1.267 554 H CB 1.657 31.423 29.762 0.007 0.000 1.437 554 H HN 0.188 nan 8.280 nan 0.000 0.498 555 V N 2.499 122.455 119.914 0.070 0.000 2.925 555 V HA 0.359 4.448 4.120 -0.052 0.000 0.311 555 V C -0.728 175.388 176.094 0.037 0.000 1.104 555 V CA -0.928 61.400 62.300 0.047 0.000 0.954 555 V CB 2.455 34.292 31.823 0.023 0.000 1.022 555 V HN 0.531 nan 8.190 nan 0.000 0.427 556 Q N 2.396 122.215 119.800 0.031 0.000 2.333 556 Q HA 0.545 4.854 4.340 -0.052 0.000 0.267 556 Q C -0.360 175.651 176.000 0.017 0.000 1.012 556 Q CA -0.444 55.374 55.803 0.025 0.000 0.824 556 Q CB 1.786 30.540 28.738 0.026 0.000 1.290 556 Q HN 0.736 nan 8.270 nan 0.000 0.449 557 R N 0.000 120.509 120.500 0.014 0.000 2.786 557 R HA 0.000 4.309 4.340 -0.052 0.000 0.208 557 R CA 0.000 56.106 56.100 0.010 0.000 0.921 557 R CB 0.000 30.306 30.300 0.010 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535