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 1gkf_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 RAWDGKEVAS 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 0.000 174.742 174.600 0.237 0.000 1.055 1 S CA 0.000 58.312 58.200 0.186 0.000 1.107 1 S CB 0.000 63.265 63.200 0.108 0.000 0.593 2 N N 0.717 119.371 118.700 -0.076 0.000 2.381 2 N HA 0.907 5.670 4.740 0.039 0.000 0.294 2 N C -0.877 174.475 175.510 -0.263 0.000 1.216 2 N CA -0.910 52.018 53.050 -0.204 0.000 0.803 2 N CB 1.082 39.150 38.487 -0.699 0.000 1.372 2 N HN 0.570 nan 8.380 nan 0.000 0.500 3 M N -0.263 119.201 119.600 -0.227 0.000 2.373 3 M HA 0.559 5.062 4.480 0.039 0.000 0.290 3 M C -2.551 173.664 176.300 -0.141 0.000 1.143 3 M CA -0.419 54.611 55.300 -0.450 0.000 0.949 3 M CB 1.463 33.620 32.600 -0.738 0.000 1.756 3 M HN 0.790 nan 8.290 nan 0.000 0.494 4 W N 3.877 125.047 121.300 -0.218 0.000 2.781 4 W HA 0.807 5.487 4.660 0.034 0.000 0.333 4 W C -2.039 174.443 176.519 -0.063 0.000 1.047 4 W CA -1.251 56.019 57.345 -0.126 0.000 1.236 4 W CB 0.652 30.028 29.460 -0.141 0.000 1.394 4 W HN 0.501 nan 8.180 nan 0.000 0.466 5 V N 5.048 125.068 119.914 0.177 0.000 2.378 5 V HA 0.447 4.590 4.120 0.039 0.000 0.288 5 V C -0.121 176.093 176.094 0.200 0.000 1.016 5 V CA -1.020 61.371 62.300 0.151 0.000 0.840 5 V CB 1.176 33.103 31.823 0.174 0.000 0.994 5 V HN 0.621 nan 8.190 nan 0.000 0.431 6 I N 4.254 124.924 120.570 0.168 0.000 2.330 6 I HA 0.606 4.800 4.170 0.039 0.000 0.289 6 I C 1.021 177.199 176.117 0.101 0.000 1.001 6 I CA -0.057 61.333 61.300 0.150 0.000 1.193 6 I CB 1.546 39.623 38.000 0.128 0.000 1.345 6 I HN 0.730 nan 8.210 nan 0.000 0.461 7 G N 4.048 112.895 108.800 0.077 0.000 2.537 7 G HA2 0.202 4.185 3.960 0.039 0.000 0.297 7 G HA3 0.202 4.185 3.960 0.039 0.000 0.297 7 G C 0.654 175.563 174.900 0.015 0.000 1.310 7 G CA -0.479 44.632 45.100 0.018 0.000 1.027 7 G HN 0.685 nan 8.290 nan 0.000 0.505 8 K N -0.752 119.637 120.400 -0.017 0.000 2.113 8 K HA -0.174 4.170 4.320 0.039 0.000 0.208 8 K C 2.567 179.166 176.600 -0.001 0.000 1.047 8 K CA 2.047 58.329 56.287 -0.009 0.000 0.928 8 K CB -0.223 32.260 32.500 -0.028 0.000 0.716 8 K HN 0.457 nan 8.250 nan 0.000 0.446 9 S N -0.463 115.233 115.700 -0.007 0.000 2.555 9 S HA 0.029 4.522 4.470 0.039 0.000 0.230 9 S C 1.377 175.986 174.600 0.016 0.000 0.978 9 S CA 0.476 58.676 58.200 0.000 0.000 0.934 9 S CB 0.194 63.390 63.200 -0.008 0.000 0.766 9 S HN 0.172 nan 8.310 nan 0.000 0.533 10 K N 0.653 121.071 120.400 0.030 0.000 2.402 10 K HA 0.456 4.799 4.320 0.039 0.000 0.203 10 K C 0.410 177.024 176.600 0.023 0.000 1.077 10 K CA 0.366 56.674 56.287 0.035 0.000 1.051 10 K CB 0.960 33.504 32.500 0.073 0.000 0.907 10 K HN 0.423 nan 8.250 nan 0.000 0.554 11 A N 1.602 124.439 122.820 0.029 0.000 2.327 11 A HA 0.357 4.700 4.320 0.039 0.000 0.283 11 A C -0.378 177.218 177.584 0.020 0.000 1.127 11 A CA -0.126 51.930 52.037 0.032 0.000 0.810 11 A CB 0.696 19.726 19.000 0.050 0.000 1.066 11 A HN 0.071 nan 8.150 nan 0.000 0.492 12 Q N 1.276 121.085 119.800 0.015 0.000 2.307 12 Q HA 0.436 4.800 4.340 0.039 0.000 0.262 12 Q C -0.817 175.191 176.000 0.014 0.000 0.961 12 Q CA 0.118 55.926 55.803 0.008 0.000 0.882 12 Q CB 0.791 29.526 28.738 -0.004 0.000 1.264 12 Q HN 0.718 nan 8.270 nan 0.000 0.446 13 D N 1.470 121.879 120.400 0.014 0.000 3.012 13 D HA -0.201 4.462 4.640 0.039 0.000 0.222 13 D C -0.995 175.323 176.300 0.029 0.000 1.167 13 D CA 1.401 55.411 54.000 0.018 0.000 0.854 13 D CB -1.410 39.397 40.800 0.012 0.000 1.107 13 D HN 0.644 nan 8.370 nan 0.000 0.421 14 A N -1.178 121.664 122.820 0.037 0.000 2.586 14 A HA 0.544 4.888 4.320 0.039 0.000 0.291 14 A C 0.403 178.022 177.584 0.059 0.000 1.062 14 A CA -0.616 51.454 52.037 0.055 0.000 0.666 14 A CB 1.107 20.147 19.000 0.067 0.000 1.281 14 A HN -0.105 nan 8.150 nan 0.000 0.421 15 K N -0.235 120.213 120.400 0.079 0.000 2.284 15 K HA 0.480 4.823 4.320 0.039 0.000 0.198 15 K C 0.488 177.129 176.600 0.068 0.000 1.048 15 K CA 1.267 57.591 56.287 0.062 0.000 0.987 15 K CB 0.573 33.103 32.500 0.051 0.000 0.800 15 K HN 0.999 nan 8.250 nan 0.000 0.486 16 A N 1.025 123.932 122.820 0.144 0.000 2.605 16 A HA 0.638 4.981 4.320 0.039 0.000 0.294 16 A C -1.638 176.105 177.584 0.266 0.000 1.062 16 A CA -0.753 51.374 52.037 0.149 0.000 0.682 16 A CB 1.164 20.176 19.000 0.021 0.000 1.278 16 A HN 0.090 nan 8.150 nan 0.000 0.410 17 I N 1.570 122.260 120.570 0.201 0.000 2.534 17 I HA 0.510 4.704 4.170 0.039 0.000 0.288 17 I C -0.454 175.749 176.117 0.143 0.000 1.077 17 I CA -0.190 61.213 61.300 0.172 0.000 1.051 17 I CB 2.172 40.249 38.000 0.128 0.000 1.234 17 I HN 0.780 nan 8.210 nan 0.000 0.425 18 M N 7.453 127.121 119.600 0.113 0.000 2.243 18 M HA 0.672 5.175 4.480 0.039 0.000 0.324 18 M C -1.953 174.280 176.300 -0.112 0.000 1.031 18 M CA -0.550 54.762 55.300 0.020 0.000 0.949 18 M CB 1.642 34.300 32.600 0.097 0.000 1.615 18 M HN 0.361 nan 8.290 nan 0.000 0.430 19 V N 5.122 124.810 119.914 -0.376 0.000 2.482 19 V HA 0.442 4.586 4.120 0.039 0.000 0.295 19 V C -0.851 174.710 176.094 -0.888 0.000 1.026 19 V CA -0.715 61.208 62.300 -0.629 0.000 0.856 19 V CB 1.662 32.933 31.823 -0.920 0.000 1.001 19 V HN 0.953 nan 8.190 nan 0.000 0.424 20 N N 2.715 121.072 118.700 -0.572 0.000 2.321 20 N HA 0.721 5.485 4.740 0.039 0.000 0.299 20 N C -0.041 175.171 175.510 -0.496 0.000 1.048 20 N CA -0.398 52.359 53.050 -0.489 0.000 0.836 20 N CB 2.000 40.367 38.487 -0.200 0.000 1.269 20 N HN 0.871 nan 8.380 nan 0.000 0.486 21 G N 3.151 111.668 108.800 -0.472 0.000 4.332 21 G HA2 0.260 4.244 3.960 0.039 0.000 0.321 21 G HA3 0.260 4.244 3.960 0.039 0.000 0.321 21 G C -2.819 171.902 174.900 -0.299 0.000 1.439 21 G CA -0.844 44.031 45.100 -0.375 0.000 0.900 21 G HN 0.408 nan 8.290 nan 0.000 0.515 22 P HA 0.090 nan 4.420 nan 0.000 0.271 22 P C -0.618 176.331 177.300 -0.584 0.000 1.220 22 P CA 0.327 63.179 63.100 -0.413 0.000 0.768 22 P CB 1.448 32.960 31.700 -0.313 0.000 0.848 23 Q N 2.586 122.007 119.800 -0.631 0.000 2.394 23 Q HA 0.329 4.692 4.340 0.039 0.000 0.259 23 Q C -0.512 175.082 176.000 -0.676 0.000 1.021 23 Q CA -0.325 55.166 55.803 -0.520 0.000 0.805 23 Q CB 0.876 29.516 28.738 -0.164 0.000 1.226 23 Q HN 0.462 nan 8.270 nan 0.000 0.476 24 F N 0.434 120.094 119.950 -0.484 0.000 2.706 24 F HA 0.354 4.900 4.527 0.031 0.000 0.313 24 F C 1.140 176.665 175.800 -0.458 0.000 1.096 24 F CA 0.175 57.837 58.000 -0.564 0.000 1.219 24 F CB 1.107 39.409 39.000 -1.163 0.000 1.051 24 F HN 0.736 nan 8.300 nan 0.000 0.568 25 G N -0.198 108.256 108.800 -0.577 0.000 2.685 25 G HA2 -0.184 3.799 3.960 0.039 0.000 0.387 25 G HA3 -0.184 3.799 3.960 0.039 0.000 0.387 25 G C -1.152 173.062 174.900 -1.144 0.000 1.324 25 G CA -1.069 43.592 45.100 -0.732 0.000 0.878 25 G HN 0.102 nan 8.290 nan 0.000 0.527 26 W N -0.296 120.501 121.300 -0.838 0.000 2.683 26 W HA 0.660 5.306 4.660 -0.023 0.000 0.329 26 W C -0.960 174.954 176.519 -1.008 0.000 1.037 26 W CA -0.668 56.200 57.345 -0.796 0.000 1.232 26 W CB 1.926 30.833 29.460 -0.921 0.000 1.390 26 W HN 0.557 nan 8.180 nan 0.000 0.465 27 Y N 0.587 121.069 120.300 0.302 0.000 2.581 27 Y HA 0.649 5.240 4.550 0.069 0.000 0.345 27 Y C -0.138 175.927 175.900 0.275 0.000 1.036 27 Y CA -1.404 56.859 58.100 0.271 0.000 1.042 27 Y CB 1.828 40.421 38.460 0.220 0.000 1.289 27 Y HN 0.372 nan 8.280 nan 0.000 0.471 28 A N 3.137 126.146 122.820 0.315 0.000 2.335 28 A HA 0.736 5.079 4.320 0.039 0.000 0.304 28 A C -2.898 174.749 177.584 0.106 0.000 1.118 28 A CA -1.945 50.163 52.037 0.119 0.000 0.757 28 A CB 0.966 19.992 19.000 0.043 0.000 1.188 28 A HN 0.380 nan 8.150 nan 0.000 0.460 29 P HA 0.303 nan 4.420 nan 0.000 0.274 29 P C 0.318 177.645 177.300 0.044 0.000 1.260 29 P CA 0.018 63.106 63.100 -0.020 0.000 0.793 29 P CB 0.589 32.282 31.700 -0.012 0.000 1.048 30 A N 0.447 123.271 122.820 0.007 0.000 2.561 30 A HA -0.111 4.232 4.320 0.039 0.000 0.234 30 A C 1.139 178.740 177.584 0.028 0.000 1.055 30 A CA 0.067 52.140 52.037 0.061 0.000 0.756 30 A CB -0.951 18.054 19.000 0.008 0.000 0.986 30 A HN 0.674 nan 8.150 nan 0.000 0.505 31 Y N 2.300 122.585 120.300 -0.025 0.000 2.224 31 Y HA -0.090 4.488 4.550 0.048 0.000 0.289 31 Y C 1.784 177.471 175.900 -0.354 0.000 1.146 31 Y CA 2.217 60.180 58.100 -0.228 0.000 1.182 31 Y CB -0.082 38.331 38.460 -0.078 0.000 0.983 31 Y HN 0.786 nan 8.280 nan 0.000 0.524 32 T N -2.554 111.949 114.554 -0.084 0.000 2.952 32 T HA 0.345 4.718 4.350 0.039 0.000 0.286 32 T C -1.526 173.164 174.700 -0.017 0.000 1.024 32 T CA -0.611 61.439 62.100 -0.084 0.000 1.029 32 T CB 1.807 70.744 68.868 0.116 0.000 1.094 32 T HN 0.120 nan 8.240 nan 0.000 0.515 33 Y N 0.166 120.389 120.300 -0.128 0.000 2.338 33 Y HA 0.576 5.148 4.550 0.037 0.000 0.333 33 Y C 0.213 176.084 175.900 -0.049 0.000 0.968 33 Y CA -0.715 57.325 58.100 -0.099 0.000 1.123 33 Y CB 1.374 39.749 38.460 -0.142 0.000 1.165 33 Y HN 1.133 nan 8.280 nan 0.000 0.452 34 G N 5.301 113.800 108.800 -0.501 0.000 2.403 34 G HA2 0.471 4.454 3.960 0.039 0.000 0.259 34 G HA3 0.471 4.454 3.960 0.039 0.000 0.259 34 G C -1.549 173.137 174.900 -0.356 0.000 1.244 34 G CA -0.131 44.774 45.100 -0.325 0.000 0.849 34 G HN 0.652 nan 8.290 nan 0.000 0.532 35 I N 0.765 121.269 120.570 -0.111 0.000 2.753 35 I HA 0.638 4.831 4.170 0.039 0.000 0.291 35 I C -0.217 175.883 176.117 -0.028 0.000 1.425 35 I CA -0.425 60.864 61.300 -0.019 0.000 1.039 35 I CB 2.007 40.084 38.000 0.128 0.000 1.349 35 I HN 0.760 nan 8.210 nan 0.000 0.430 36 G N 7.047 115.826 108.800 -0.034 0.000 2.513 36 G HA2 0.719 4.702 3.960 0.039 0.000 0.317 36 G HA3 0.719 4.702 3.960 0.039 0.000 0.317 36 G C -1.797 172.897 174.900 -0.344 0.000 1.277 36 G CA -0.617 44.404 45.100 -0.132 0.000 0.955 36 G HN 0.604 nan 8.290 nan 0.000 0.484 37 L N 2.720 123.579 121.223 -0.606 0.000 2.381 37 L HA 0.513 4.876 4.340 0.039 0.000 0.274 37 L C -0.960 175.542 176.870 -0.613 0.000 0.988 37 L CA -0.984 53.583 54.840 -0.455 0.000 0.824 37 L CB 2.311 44.208 42.059 -0.270 0.000 1.263 37 L HN 0.493 nan 8.230 nan 0.000 0.410 38 H N 2.754 121.873 119.070 0.081 0.000 3.092 38 H HA 0.678 5.257 4.556 0.039 0.000 0.308 38 H C -0.001 175.389 175.328 0.103 0.000 1.047 38 H CA -0.558 55.550 56.048 0.100 0.000 1.466 38 H CB 2.027 31.829 29.762 0.067 0.000 1.597 38 H HN 0.836 nan 8.280 nan 0.000 0.512 39 G N 0.468 109.399 108.800 0.220 0.000 2.339 39 G HA2 0.373 4.357 3.960 0.039 0.000 0.381 39 G HA3 0.373 4.357 3.960 0.039 0.000 0.381 39 G C -0.137 174.888 174.900 0.208 0.000 1.400 39 G CA -0.302 44.901 45.100 0.172 0.000 1.002 39 G HN 1.075 nan 8.290 nan 0.000 0.633 40 A N -1.304 121.607 122.820 0.151 0.000 2.832 40 A HA 0.378 4.721 4.320 0.039 0.000 0.280 40 A C 2.457 180.100 177.584 0.099 0.000 1.464 40 A CA 2.172 54.300 52.037 0.152 0.000 0.804 40 A CB -1.551 17.571 19.000 0.204 0.000 1.020 40 A HN 3.280 nan 8.150 nan 0.000 0.563 41 G N -4.091 104.725 108.800 0.026 0.000 2.195 41 G HA2 -0.251 3.732 3.960 0.039 0.000 0.246 41 G HA3 -0.251 3.732 3.960 0.039 0.000 0.246 41 G C -0.011 174.764 174.900 -0.208 0.000 0.984 41 G CA 0.664 45.694 45.100 -0.118 0.000 0.633 41 G HN 1.467 nan 8.290 nan 0.000 0.525 42 Y N 0.447 120.790 120.300 0.072 0.000 2.387 42 Y HA 0.630 5.204 4.550 0.039 0.000 0.330 42 Y C 0.101 176.056 175.900 0.091 0.000 1.133 42 Y CA -0.709 57.434 58.100 0.071 0.000 1.152 42 Y CB 1.948 40.427 38.460 0.031 0.000 1.215 42 Y HN 0.056 nan 8.280 nan 0.000 0.466 43 D N 1.884 122.446 120.400 0.270 0.000 2.411 43 D HA 0.397 5.060 4.640 0.039 0.000 0.239 43 D C -1.750 174.674 176.300 0.206 0.000 1.307 43 D CA -0.191 53.965 54.000 0.261 0.000 0.930 43 D CB 0.532 41.479 40.800 0.246 0.000 1.395 43 D HN 0.370 nan 8.370 nan 0.000 0.536 44 V N -0.138 119.821 119.914 0.074 0.000 3.078 44 V HA 0.965 5.108 4.120 0.039 0.000 0.311 44 V C -0.683 175.354 176.094 -0.095 0.000 1.138 44 V CA -0.510 61.821 62.300 0.051 0.000 1.007 44 V CB 2.019 33.978 31.823 0.227 0.000 1.045 44 V HN 0.304 nan 8.190 nan 0.000 0.432 45 T N 0.809 115.256 114.554 -0.179 0.000 2.923 45 T HA 0.906 5.279 4.350 0.039 0.000 0.311 45 T C -0.189 174.407 174.700 -0.173 0.000 1.183 45 T CA 0.604 62.602 62.100 -0.171 0.000 1.020 45 T CB 1.183 69.937 68.868 -0.190 0.000 1.165 45 T HN 2.342 nan 8.240 nan 0.000 0.482 46 G N 3.065 111.819 108.800 -0.077 0.000 2.404 46 G HA2 0.403 4.386 3.960 0.039 0.000 0.253 46 G HA3 0.403 4.386 3.960 0.039 0.000 0.253 46 G C -1.856 173.064 174.900 0.034 0.000 1.253 46 G CA -0.104 44.986 45.100 -0.017 0.000 0.917 46 G HN 1.227 nan 8.290 nan 0.000 0.480 47 N N -1.713 117.068 118.700 0.135 0.000 2.494 47 N HA 0.734 5.497 4.740 0.039 0.000 0.270 47 N C -1.128 174.536 175.510 0.257 0.000 1.285 47 N CA -0.097 53.042 53.050 0.149 0.000 0.812 47 N CB 2.533 41.082 38.487 0.103 0.000 1.557 47 N HN 0.744 nan 8.380 nan 0.000 0.487 48 T N 0.047 114.695 114.554 0.155 0.000 2.982 48 T HA 0.521 4.895 4.350 0.039 0.000 0.321 48 T C -3.084 171.501 174.700 -0.191 0.000 1.229 48 T CA -1.308 60.803 62.100 0.018 0.000 1.044 48 T CB 1.341 70.176 68.868 -0.055 0.000 1.184 48 T HN 0.435 nan 8.240 nan 0.000 0.477 49 P HA 0.295 nan 4.420 nan 0.000 0.265 49 P C -0.045 176.626 177.300 -1.049 0.000 1.193 49 P CA 0.262 62.894 63.100 -0.781 0.000 0.765 49 P CB -0.221 31.069 31.700 -0.684 0.000 0.823 50 F N 1.332 120.762 119.950 -0.866 0.000 3.100 50 F HA -0.286 4.263 4.527 0.037 0.000 0.284 50 F C 1.273 176.750 175.800 -0.537 0.000 0.875 50 F CA 0.914 58.527 58.000 -0.645 0.000 1.039 50 F CB -2.475 36.190 39.000 -0.558 0.000 1.111 50 F HN 0.551 nan 8.300 nan 0.000 0.575 51 A N -2.462 120.143 122.820 -0.358 0.000 2.745 51 A HA -0.254 4.089 4.320 0.039 0.000 0.296 51 A C 0.524 178.004 177.584 -0.174 0.000 1.500 51 A CA 0.960 52.825 52.037 -0.286 0.000 0.766 51 A CB -2.364 16.296 19.000 -0.567 0.000 1.030 51 A HN 0.541 nan 8.150 nan 0.000 0.489 52 Y N -1.607 118.625 120.300 -0.113 0.000 2.607 52 Y HA 0.226 4.799 4.550 0.038 0.000 0.348 52 Y C -0.366 175.450 175.900 -0.140 0.000 1.261 52 Y CA -0.756 57.258 58.100 -0.144 0.000 1.480 52 Y CB -0.478 37.853 38.460 -0.214 0.000 1.358 52 Y HN 0.158 nan 8.280 nan 0.000 0.630 53 P HA -0.087 nan 4.420 nan 0.000 0.216 53 P C 0.294 177.552 177.300 -0.070 0.000 1.150 53 P CA 1.747 64.813 63.100 -0.058 0.000 0.837 53 P CB 0.180 31.830 31.700 -0.082 0.000 0.786 54 G N -0.190 108.591 108.800 -0.031 0.000 2.338 54 G HA2 0.424 4.407 3.960 0.039 0.000 0.298 54 G HA3 0.424 4.407 3.960 0.039 0.000 0.298 54 G C -0.875 174.019 174.900 -0.010 0.000 1.140 54 G CA -0.319 44.772 45.100 -0.015 0.000 0.860 54 G HN -0.062 nan 8.290 nan 0.000 0.470 55 L N 2.895 124.158 121.223 0.066 0.000 2.369 55 L HA 0.097 4.461 4.340 0.039 0.000 0.279 55 L C 1.543 178.527 176.870 0.190 0.000 1.108 55 L CA 0.146 55.077 54.840 0.151 0.000 0.852 55 L CB 1.416 43.662 42.059 0.311 0.000 1.169 55 L HN 0.351 nan 8.230 nan 0.000 0.452 56 V N 3.272 123.087 119.914 -0.165 0.000 2.667 56 V HA -0.077 4.066 4.120 0.039 0.000 0.252 56 V C 0.183 176.103 176.094 -0.290 0.000 1.065 56 V CA 1.099 63.168 62.300 -0.385 0.000 1.083 56 V CB -0.612 30.652 31.823 -0.932 0.000 0.692 56 V HN 0.470 nan 8.190 nan 0.000 0.468 57 F N 0.041 120.211 119.950 0.366 0.000 2.445 57 F HA 0.796 5.347 4.527 0.040 0.000 0.348 57 F C 0.492 176.286 175.800 -0.009 0.000 1.125 57 F CA -0.584 57.521 58.000 0.175 0.000 0.983 57 F CB 1.361 40.440 39.000 0.133 0.000 1.198 57 F HN 0.034 nan 8.300 nan 0.000 0.436 58 G N 1.727 110.333 108.800 -0.324 0.000 2.321 58 G HA2 0.478 4.462 3.960 0.039 0.000 0.296 58 G HA3 0.478 4.462 3.960 0.039 0.000 0.296 58 G C -2.118 172.028 174.900 -1.257 0.000 1.287 58 G CA -0.815 43.964 45.100 -0.534 0.000 0.846 58 G HN 0.897 nan 8.290 nan 0.000 0.508 59 H N -1.378 117.125 119.070 -0.944 0.000 2.990 59 H HA 0.564 5.143 4.556 0.038 0.000 0.336 59 H C -0.758 174.428 175.328 -0.236 0.000 1.306 59 H CA -0.376 55.166 56.048 -0.842 0.000 1.118 59 H CB 1.725 31.224 29.762 -0.437 0.000 1.856 59 H HN 0.638 nan 8.280 nan 0.000 0.538 60 N N -0.619 118.174 118.700 0.155 0.000 2.238 60 N HA 0.189 4.952 4.740 0.039 0.000 0.235 60 N C 1.161 176.848 175.510 0.295 0.000 1.209 60 N CA 0.208 53.414 53.050 0.262 0.000 0.879 60 N CB 0.735 39.486 38.487 0.440 0.000 1.136 60 N HN 1.064 nan 8.380 nan 0.000 0.517 61 G N -0.893 108.194 108.800 0.478 0.000 2.205 61 G HA2 -0.317 3.666 3.960 0.039 0.000 0.261 61 G HA3 -0.317 3.666 3.960 0.039 0.000 0.261 61 G C 0.519 175.562 174.900 0.237 0.000 0.980 61 G CA 0.632 45.918 45.100 0.311 0.000 0.632 61 G HN 0.299 nan 8.290 nan 0.000 0.533 62 V N 0.473 120.547 119.914 0.266 0.000 3.029 62 V HA 0.472 4.616 4.120 0.039 0.000 0.230 62 V C 1.143 177.357 176.094 0.200 0.000 1.254 62 V CA 1.478 63.909 62.300 0.220 0.000 1.276 62 V CB 0.251 32.188 31.823 0.190 0.000 1.080 62 V HN 0.793 nan 8.190 nan 0.000 0.495 63 I N -0.732 119.963 120.570 0.210 0.000 2.957 63 I HA 0.874 5.067 4.170 0.039 0.000 0.310 63 I C -0.463 175.770 176.117 0.193 0.000 1.063 63 I CA -0.440 60.864 61.300 0.006 0.000 1.033 63 I CB 2.426 40.356 38.000 -0.117 0.000 1.230 63 I HN 0.186 nan 8.210 nan 0.000 0.447 64 S N 2.128 117.869 115.700 0.068 0.000 2.634 64 S HA 0.860 5.353 4.470 0.039 0.000 0.296 64 S C -1.383 173.221 174.600 0.008 0.000 1.104 64 S CA -0.595 57.584 58.200 -0.034 0.000 0.920 64 S CB 1.462 64.744 63.200 0.136 0.000 1.111 64 S HN 1.013 nan 8.310 nan 0.000 0.493 65 W N -0.491 120.886 121.300 0.127 0.000 3.075 65 W HA 0.910 5.593 4.660 0.037 0.000 0.334 65 W C -0.354 176.321 176.519 0.259 0.000 1.243 65 W CA -0.668 56.776 57.345 0.166 0.000 1.170 65 W CB 0.813 30.394 29.460 0.202 0.000 1.452 65 W HN 1.094 nan 8.180 nan 0.000 0.572 66 G N 0.022 109.185 108.800 0.606 0.000 2.548 66 G HA2 0.628 4.612 3.960 0.039 0.000 0.301 66 G HA3 0.628 4.612 3.960 0.039 0.000 0.301 66 G C -1.794 173.558 174.900 0.752 0.000 1.349 66 G CA -0.973 44.500 45.100 0.621 0.000 0.792 66 G HN 0.668 nan 8.290 nan 0.000 0.481 67 S N -1.234 114.947 115.700 0.802 0.000 2.579 67 S HA 0.872 5.366 4.470 0.039 0.000 0.272 67 S C -0.553 174.514 174.600 0.778 0.000 1.141 67 S CA -0.188 58.532 58.200 0.867 0.000 0.843 67 S CB 2.011 65.703 63.200 0.820 0.000 1.122 67 S HN 1.446 nan 8.310 nan 0.000 0.468 68 T N -1.031 113.995 114.554 0.787 0.000 2.903 68 T HA 0.830 5.203 4.350 0.039 0.000 0.299 68 T C -0.253 174.746 174.700 0.499 0.000 1.093 68 T CA -0.781 61.658 62.100 0.564 0.000 1.002 68 T CB 1.458 70.646 68.868 0.533 0.000 1.127 68 T HN 0.837 nan 8.240 nan 0.000 0.488 69 A N 1.011 124.050 122.820 0.365 0.000 2.498 69 A HA 0.560 4.903 4.320 0.039 0.000 0.239 69 A C 1.490 179.268 177.584 0.325 0.000 1.068 69 A CA 0.128 52.286 52.037 0.201 0.000 0.766 69 A CB -0.412 18.540 19.000 -0.079 0.000 1.003 69 A HN 1.298 nan 8.150 nan 0.000 0.497 70 G N 0.218 109.139 108.800 0.202 0.000 2.411 70 G HA2 0.224 4.208 3.960 0.039 0.000 0.213 70 G HA3 0.224 4.208 3.960 0.039 0.000 0.213 70 G C 0.407 175.724 174.900 0.695 0.000 1.166 70 G CA 0.568 45.944 45.100 0.461 0.000 0.802 70 G HN 0.884 nan 8.290 nan 0.000 0.533 71 F N 0.077 120.247 119.950 0.367 0.000 3.093 71 F HA -0.172 4.376 4.527 0.035 0.000 0.287 71 F C 1.568 177.463 175.800 0.158 0.000 0.882 71 F CA -0.154 57.892 58.000 0.078 0.000 1.063 71 F CB -1.631 37.213 39.000 -0.260 0.000 1.097 71 F HN 0.327 nan 8.300 nan 0.000 0.604 72 G N -0.082 109.086 108.800 0.613 0.000 2.599 72 G HA2 0.334 4.318 3.960 0.039 0.000 0.264 72 G HA3 0.334 4.318 3.960 0.039 0.000 0.264 72 G C -0.534 174.567 174.900 0.336 0.000 1.200 72 G CA -0.158 45.309 45.100 0.612 0.000 0.896 72 G HN 0.184 nan 8.290 nan 0.000 0.536 73 D N -0.013 120.513 120.400 0.210 0.000 2.468 73 D HA 0.157 4.821 4.640 0.039 0.000 0.218 73 D C 0.200 176.645 176.300 0.242 0.000 1.155 73 D CA -0.627 53.455 54.000 0.138 0.000 0.924 73 D CB 0.740 41.545 40.800 0.008 0.000 1.029 73 D HN 0.315 nan 8.370 nan 0.000 0.515 74 D N 1.829 122.383 120.400 0.257 0.000 2.440 74 D HA 0.055 4.718 4.640 0.039 0.000 0.216 74 D C -0.243 176.159 176.300 0.170 0.000 1.150 74 D CA -0.259 53.845 54.000 0.173 0.000 0.832 74 D CB 0.190 41.046 40.800 0.094 0.000 0.992 74 D HN 0.042 nan 8.370 nan 0.000 0.502 75 V N 0.896 120.936 119.914 0.210 0.000 2.525 75 V HA 0.386 4.529 4.120 0.039 0.000 0.299 75 V C -1.035 175.214 176.094 0.259 0.000 1.034 75 V CA -0.781 61.657 62.300 0.231 0.000 0.863 75 V CB 2.087 34.005 31.823 0.159 0.000 0.999 75 V HN -0.025 nan 8.190 nan 0.000 0.423 76 D N 3.802 124.412 120.400 0.348 0.000 2.527 76 D HA 0.586 5.249 4.640 0.039 0.000 0.233 76 D C -0.812 175.526 176.300 0.064 0.000 1.063 76 D CA -0.403 53.729 54.000 0.220 0.000 0.880 76 D CB 2.673 43.675 40.800 0.337 0.000 1.457 76 D HN 0.184 nan 8.370 nan 0.000 0.475 77 I N 1.281 121.821 120.570 -0.050 0.000 2.377 77 I HA 0.342 4.535 4.170 0.039 0.000 0.293 77 I C -0.364 175.619 176.117 -0.224 0.000 0.987 77 I CA -0.524 60.764 61.300 -0.020 0.000 1.185 77 I CB 0.456 38.485 38.000 0.049 0.000 1.341 77 I HN 0.168 nan 8.210 nan 0.000 0.455 78 F N 3.822 123.689 119.950 -0.139 0.000 2.415 78 F HA 0.536 5.086 4.527 0.039 0.000 0.348 78 F C 0.747 176.439 175.800 -0.179 0.000 1.119 78 F CA -0.667 57.170 58.000 -0.271 0.000 1.069 78 F CB 1.637 40.232 39.000 -0.676 0.000 1.124 78 F HN 0.523 nan 8.300 nan 0.000 0.472 79 A N 4.053 126.839 122.820 -0.057 0.000 2.415 79 A HA 0.344 4.688 4.320 0.039 0.000 0.309 79 A C -0.027 177.467 177.584 -0.150 0.000 1.356 79 A CA -0.648 51.260 52.037 -0.215 0.000 0.998 79 A CB -0.363 18.531 19.000 -0.177 0.000 1.145 79 A HN 0.594 nan 8.150 nan 0.000 0.545 80 E N 1.333 121.429 120.200 -0.173 0.000 2.354 80 E HA 0.168 4.541 4.350 0.039 0.000 0.269 80 E C -0.039 176.550 176.600 -0.017 0.000 1.036 80 E CA -0.462 55.912 56.400 -0.044 0.000 0.876 80 E CB 1.064 30.709 29.700 -0.092 0.000 1.009 80 E HN 0.531 nan 8.360 nan 0.000 0.416 81 R N 3.296 123.845 120.500 0.082 0.000 2.216 81 R HA 0.274 4.637 4.340 0.039 0.000 0.332 81 R C -0.645 175.816 176.300 0.267 0.000 1.056 81 R CA -0.086 56.081 56.100 0.111 0.000 0.901 81 R CB -0.330 30.010 30.300 0.067 0.000 1.039 81 R HN 0.447 nan 8.270 nan 0.000 0.456 82 L N 1.553 122.921 121.223 0.241 0.000 2.397 82 L HA 0.630 4.993 4.340 0.039 0.000 0.266 82 L C 0.029 177.078 176.870 0.297 0.000 1.040 82 L CA -1.146 53.875 54.840 0.303 0.000 0.800 82 L CB 1.606 43.732 42.059 0.111 0.000 1.324 82 L HN 0.630 nan 8.230 nan 0.000 0.469 83 S N -1.267 114.491 115.700 0.097 0.000 2.572 83 S HA 0.533 5.027 4.470 0.039 0.000 0.274 83 S C 0.276 174.800 174.600 -0.127 0.000 1.150 83 S CA -0.045 58.090 58.200 -0.108 0.000 0.944 83 S CB 1.826 64.703 63.200 -0.538 0.000 1.071 83 S HN 0.682 nan 8.310 nan 0.000 0.479 84 A N 3.406 126.171 122.820 -0.090 0.000 2.067 84 A HA 0.023 4.366 4.320 0.039 0.000 0.219 84 A C 1.596 179.112 177.584 -0.115 0.000 1.158 84 A CA 1.365 53.355 52.037 -0.079 0.000 0.661 84 A CB -0.491 18.478 19.000 -0.051 0.000 0.801 84 A HN 0.913 nan 8.150 nan 0.000 0.452 85 E N -0.378 119.714 120.200 -0.179 0.000 2.274 85 E HA -0.061 4.313 4.350 0.039 0.000 0.194 85 E C -0.070 176.383 176.600 -0.245 0.000 0.996 85 E CA 0.718 56.994 56.400 -0.207 0.000 0.840 85 E CB 0.007 29.556 29.700 -0.252 0.000 0.772 85 E HN 0.489 nan 8.360 nan 0.000 0.491 86 K N 1.386 121.613 120.400 -0.287 0.000 2.827 86 K HA 0.228 4.571 4.320 0.039 0.000 0.186 86 K C -2.727 173.858 176.600 -0.024 0.000 1.093 86 K CA -1.620 54.509 56.287 -0.264 0.000 0.993 86 K CB 1.623 33.776 32.500 -0.579 0.000 1.199 86 K HN -0.090 nan 8.250 nan 0.000 0.598 87 P HA -0.050 nan 4.420 nan 0.000 0.265 87 P C 0.818 178.215 177.300 0.162 0.000 1.193 87 P CA 0.970 64.095 63.100 0.042 0.000 0.765 87 P CB 0.808 32.523 31.700 0.025 0.000 0.823 88 G N 0.894 109.713 108.800 0.031 0.000 2.159 88 G HA2 -0.236 3.747 3.960 0.039 0.000 0.256 88 G HA3 -0.236 3.747 3.960 0.039 0.000 0.256 88 G C -0.426 174.517 174.900 0.071 0.000 0.977 88 G CA -0.141 44.977 45.100 0.031 0.000 0.652 88 G HN 0.477 nan 8.290 nan 0.000 0.531 89 Y N -0.559 119.833 120.300 0.153 0.000 2.598 89 Y HA 0.727 5.301 4.550 0.039 0.000 0.340 89 Y C 0.212 176.382 175.900 0.450 0.000 1.038 89 Y CA -1.109 57.153 58.100 0.269 0.000 1.100 89 Y CB 1.652 40.251 38.460 0.230 0.000 1.281 89 Y HN 0.443 nan 8.280 nan 0.000 0.488 90 Y N -0.413 120.171 120.300 0.475 0.000 2.588 90 Y HA 0.668 5.242 4.550 0.040 0.000 0.343 90 Y C -1.940 174.013 175.900 0.089 0.000 1.065 90 Y CA -1.943 56.358 58.100 0.335 0.000 1.038 90 Y CB 0.712 39.249 38.460 0.130 0.000 1.297 90 Y HN 0.465 nan 8.280 nan 0.000 0.467 91 L N 3.571 124.619 121.223 -0.292 0.000 2.281 91 L HA 0.493 4.856 4.340 0.039 0.000 0.285 91 L C -1.252 175.487 176.870 -0.218 0.000 1.074 91 L CA 0.190 54.590 54.840 -0.734 0.000 0.817 91 L CB -0.147 41.278 42.059 -1.056 0.000 1.168 91 L HN 0.872 nan 8.230 nan 0.000 0.434 92 H N 4.045 122.903 119.070 -0.354 0.000 3.017 92 H HA 0.354 4.933 4.556 0.039 0.000 0.340 92 H C -0.176 175.050 175.328 -0.171 0.000 1.014 92 H CA -0.554 55.394 56.048 -0.167 0.000 1.341 92 H CB 0.618 30.315 29.762 -0.107 0.000 1.739 92 H HN 0.787 nan 8.280 nan 0.000 0.506 93 N N 3.734 122.101 118.700 -0.555 0.000 2.740 93 N HA -0.237 4.526 4.740 0.039 0.000 0.248 93 N C 0.788 176.148 175.510 -0.250 0.000 1.062 93 N CA 0.789 53.593 53.050 -0.409 0.000 0.704 93 N CB -0.797 37.415 38.487 -0.459 0.000 0.968 93 N HN 1.124 nan 8.380 nan 0.000 0.547 94 G N -1.015 107.640 108.800 -0.241 0.000 2.179 94 G HA2 -0.354 3.629 3.960 0.039 0.000 0.260 94 G HA3 -0.354 3.629 3.960 0.039 0.000 0.260 94 G C -0.031 174.740 174.900 -0.216 0.000 0.977 94 G CA 0.975 45.954 45.100 -0.201 0.000 0.641 94 G HN 0.474 nan 8.290 nan 0.000 0.533 95 K N -1.170 119.081 120.400 -0.249 0.000 2.328 95 K HA 0.497 4.840 4.320 0.039 0.000 0.246 95 K C -0.949 175.476 176.600 -0.292 0.000 0.955 95 K CA -1.027 55.148 56.287 -0.187 0.000 0.817 95 K CB 1.461 33.912 32.500 -0.081 0.000 1.208 95 K HN 0.109 nan 8.250 nan 0.000 0.432 96 W N 2.095 123.375 121.300 -0.033 0.000 2.437 96 W HA 0.271 4.954 4.660 0.038 0.000 0.312 96 W C -0.354 176.210 176.519 0.075 0.000 1.242 96 W CA -0.527 56.818 57.345 -0.001 0.000 1.340 96 W CB 0.801 30.235 29.460 -0.044 0.000 1.327 96 W HN 0.055 nan 8.180 nan 0.000 0.476 97 V N 4.515 124.447 119.914 0.030 0.000 2.483 97 V HA 0.250 4.393 4.120 0.039 0.000 0.295 97 V C 0.245 176.200 176.094 -0.232 0.000 1.035 97 V CA -1.651 60.542 62.300 -0.178 0.000 0.896 97 V CB 1.509 32.976 31.823 -0.594 0.000 0.986 97 V HN 0.317 nan 8.190 nan 0.000 0.447 98 K N 4.325 124.564 120.400 -0.268 0.000 2.322 98 K HA 0.385 4.728 4.320 0.039 0.000 0.283 98 K C -0.022 176.530 176.600 -0.079 0.000 1.042 98 K CA -0.297 55.665 56.287 -0.542 0.000 0.958 98 K CB 0.475 32.689 32.500 -0.477 0.000 0.984 98 K HN 0.614 nan 8.250 nan 0.000 0.473 99 M N 4.150 123.787 119.600 0.063 0.000 2.245 99 M HA 0.083 4.587 4.480 0.039 0.000 0.330 99 M C 0.067 176.444 176.300 0.128 0.000 1.098 99 M CA 0.001 55.447 55.300 0.242 0.000 1.172 99 M CB 0.449 33.267 32.600 0.363 0.000 1.467 99 M HN 0.404 nan 8.290 nan 0.000 0.454 100 L N 1.657 122.931 121.223 0.085 0.000 2.395 100 L HA 0.397 4.760 4.340 0.039 0.000 0.269 100 L C 0.272 177.109 176.870 -0.055 0.000 1.133 100 L CA -0.255 54.582 54.840 -0.005 0.000 0.812 100 L CB 1.104 43.144 42.059 -0.031 0.000 1.125 100 L HN 0.843 nan 8.230 nan 0.000 0.452 101 S N 2.392 117.965 115.700 -0.212 0.000 2.556 101 S HA 0.823 5.316 4.470 0.039 0.000 0.271 101 S C -0.968 173.395 174.600 -0.395 0.000 1.135 101 S CA -1.061 56.849 58.200 -0.483 0.000 0.858 101 S CB 2.619 65.190 63.200 -1.048 0.000 1.114 101 S HN 0.776 nan 8.310 nan 0.000 0.468 102 R N 0.744 120.979 120.500 -0.441 0.000 2.698 102 R HA 0.597 4.961 4.340 0.039 0.000 0.275 102 R C -1.488 174.567 176.300 -0.409 0.000 1.001 102 R CA -0.803 55.092 56.100 -0.342 0.000 0.896 102 R CB 1.462 31.615 30.300 -0.245 0.000 1.218 102 R HN 0.672 nan 8.270 nan 0.000 0.462 103 E N 1.629 121.632 120.200 -0.327 0.000 2.216 103 E HA 0.220 4.593 4.350 0.039 0.000 0.279 103 E C -0.772 175.630 176.600 -0.330 0.000 0.997 103 E CA -0.737 55.462 56.400 -0.335 0.000 0.817 103 E CB 1.759 31.328 29.700 -0.218 0.000 1.096 103 E HN 0.394 nan 8.360 nan 0.000 0.393 104 E N 1.406 121.336 120.200 -0.449 0.000 2.248 104 E HA 0.344 4.717 4.350 0.039 0.000 0.267 104 E C -1.072 175.447 176.600 -0.135 0.000 0.877 104 E CA -0.598 55.605 56.400 -0.328 0.000 0.759 104 E CB 2.337 31.754 29.700 -0.472 0.000 1.182 104 E HN 0.263 nan 8.360 nan 0.000 0.418 105 T N 2.912 117.450 114.554 -0.025 0.000 2.792 105 T HA 0.411 4.784 4.350 0.039 0.000 0.280 105 T C 0.181 174.927 174.700 0.078 0.000 0.990 105 T CA -0.623 61.505 62.100 0.047 0.000 0.960 105 T CB 0.544 69.420 68.868 0.013 0.000 0.939 105 T HN 0.185 nan 8.240 nan 0.000 0.439 106 I N 3.921 124.563 120.570 0.121 0.000 2.301 106 I HA 0.209 4.403 4.170 0.039 0.000 0.292 106 I C 1.041 177.185 176.117 0.045 0.000 1.046 106 I CA -0.333 61.018 61.300 0.085 0.000 1.282 106 I CB 0.097 38.147 38.000 0.082 0.000 1.409 106 I HN 0.530 nan 8.210 nan 0.000 0.484 107 T N 6.161 120.731 114.554 0.027 0.000 2.910 107 T HA 0.467 4.840 4.350 0.039 0.000 0.293 107 T C 0.189 174.895 174.700 0.011 0.000 1.015 107 T CA -0.239 61.870 62.100 0.016 0.000 1.094 107 T CB 1.465 70.337 68.868 0.008 0.000 0.968 107 T HN 0.309 nan 8.240 nan 0.000 0.521 108 V N 3.644 123.563 119.914 0.009 0.000 2.482 108 V HA 0.348 4.491 4.120 0.039 0.000 0.295 108 V C -0.011 176.085 176.094 0.004 0.000 1.026 108 V CA -1.190 61.113 62.300 0.006 0.000 0.856 108 V CB 1.651 33.478 31.823 0.008 0.000 1.001 108 V HN 0.696 nan 8.190 nan 0.000 0.424 109 K N 4.152 124.553 120.400 0.002 0.000 2.453 109 K HA 0.104 4.447 4.320 0.039 0.000 0.280 109 K C 0.743 177.346 176.600 0.004 0.000 1.045 109 K CA 1.070 57.358 56.287 0.003 0.000 1.059 109 K CB -0.726 31.775 32.500 0.002 0.000 0.901 109 K HN 0.754 nan 8.250 nan 0.000 0.475 110 N N 1.438 120.141 118.700 0.005 0.000 2.741 110 N HA -0.220 4.543 4.740 0.039 0.000 0.250 110 N C -0.251 175.263 175.510 0.006 0.000 1.115 110 N CA 0.549 53.602 53.050 0.006 0.000 0.724 110 N CB -0.898 37.592 38.487 0.006 0.000 1.090 110 N HN 0.718 nan 8.380 nan 0.000 0.558 111 G N -0.326 108.478 108.800 0.007 0.000 2.687 111 G HA2 0.501 4.484 3.960 0.039 0.000 0.291 111 G HA3 0.501 4.484 3.960 0.039 0.000 0.291 111 G C -1.626 173.279 174.900 0.009 0.000 1.420 111 G CA -0.663 44.441 45.100 0.008 0.000 0.796 111 G HN 0.111 nan 8.290 nan 0.000 0.485 112 Q N 0.010 119.816 119.800 0.011 0.000 2.286 112 Q HA 0.594 4.957 4.340 0.039 0.000 0.257 112 Q C 0.472 176.482 176.000 0.017 0.000 0.941 112 Q CA -0.446 55.365 55.803 0.013 0.000 0.912 112 Q CB 1.135 29.882 28.738 0.014 0.000 1.192 112 Q HN 0.815 nan 8.270 nan 0.000 0.410 113 A N 4.195 127.027 122.820 0.020 0.000 2.406 113 A HA 0.200 4.543 4.320 0.039 0.000 0.243 113 A C -0.569 177.038 177.584 0.038 0.000 1.082 113 A CA -0.012 52.042 52.037 0.028 0.000 0.786 113 A CB 0.421 19.436 19.000 0.025 0.000 1.029 113 A HN 0.851 nan 8.150 nan 0.000 0.495 114 E N 0.067 120.301 120.200 0.056 0.000 2.222 114 E HA 0.478 4.852 4.350 0.039 0.000 0.267 114 E C -1.146 175.538 176.600 0.140 0.000 0.884 114 E CA -0.568 55.880 56.400 0.080 0.000 0.764 114 E CB 2.156 31.891 29.700 0.059 0.000 1.169 114 E HN 0.601 nan 8.360 nan 0.000 0.413 115 T N 2.769 117.409 114.554 0.144 0.000 2.855 115 T HA 0.636 5.009 4.350 0.039 0.000 0.281 115 T C -0.847 174.009 174.700 0.260 0.000 1.007 115 T CA -0.623 61.571 62.100 0.156 0.000 1.009 115 T CB 0.394 69.295 68.868 0.055 0.000 0.983 115 T HN 0.418 nan 8.240 nan 0.000 0.455 116 F N -0.855 119.094 119.950 -0.001 0.000 2.711 116 F HA 0.803 5.354 4.527 0.040 0.000 0.313 116 F C -1.030 174.755 175.800 -0.025 0.000 1.141 116 F CA -1.079 56.929 58.000 0.014 0.000 0.941 116 F CB 0.856 39.877 39.000 0.034 0.000 1.349 116 F HN 0.365 nan 8.300 nan 0.000 0.464 117 T N 1.899 116.363 114.554 -0.150 0.000 2.829 117 T HA 0.659 5.033 4.350 0.039 0.000 0.280 117 T C -1.016 173.488 174.700 -0.327 0.000 0.999 117 T CA -0.597 61.263 62.100 -0.399 0.000 0.983 117 T CB 1.749 70.403 68.868 -0.356 0.000 0.968 117 T HN 0.589 nan 8.240 nan 0.000 0.446 118 V N 3.085 122.713 119.914 -0.477 0.000 2.435 118 V HA 0.514 4.657 4.120 0.039 0.000 0.290 118 V C -0.938 174.961 176.094 -0.325 0.000 1.030 118 V CA -0.924 61.257 62.300 -0.198 0.000 0.881 118 V CB 1.062 32.804 31.823 -0.136 0.000 0.983 118 V HN 0.831 nan 8.190 nan 0.000 0.445 119 W N 3.640 124.935 121.300 -0.008 0.000 2.627 119 W HA 0.834 5.517 4.660 0.038 0.000 0.339 119 W C 0.148 176.640 176.519 -0.044 0.000 1.058 119 W CA -0.658 56.671 57.345 -0.026 0.000 1.223 119 W CB 1.384 30.838 29.460 -0.010 0.000 1.389 119 W HN 0.416 nan 8.180 nan 0.000 0.541 120 R N 1.066 121.665 120.500 0.166 0.000 2.626 120 R HA 0.564 4.927 4.340 0.039 0.000 0.274 120 R C -0.585 175.691 176.300 -0.039 0.000 1.031 120 R CA -0.351 55.767 56.100 0.029 0.000 0.898 120 R CB 1.731 32.024 30.300 -0.012 0.000 1.222 120 R HN 0.628 nan 8.270 nan 0.000 0.455 121 T N -0.979 113.470 114.554 -0.175 0.000 2.841 121 T HA 0.182 4.556 4.350 0.039 0.000 0.276 121 T C 0.933 175.454 174.700 -0.299 0.000 1.003 121 T CA -0.443 61.446 62.100 -0.351 0.000 0.995 121 T CB 1.276 69.609 68.868 -0.892 0.000 1.260 121 T HN 0.278 nan 8.240 nan 0.000 0.581 122 V N 0.593 120.281 119.914 -0.376 0.000 2.688 122 V HA -0.158 3.986 4.120 0.039 0.000 0.256 122 V C 1.840 177.560 176.094 -0.622 0.000 1.084 122 V CA 2.007 64.009 62.300 -0.496 0.000 1.103 122 V CB -1.277 30.128 31.823 -0.695 0.000 0.688 122 V HN 0.963 nan 8.190 nan 0.000 0.480 123 H N -0.451 118.343 119.070 -0.459 0.000 2.539 123 H HA 0.528 5.107 4.556 0.039 0.000 0.269 123 H C 0.814 175.946 175.328 -0.326 0.000 0.980 123 H CA 0.436 56.160 56.048 -0.541 0.000 1.152 123 H CB 0.456 29.793 29.762 -0.709 0.000 1.407 123 H HN 0.639 nan 8.280 nan 0.000 0.564 124 G N -0.006 108.699 108.800 -0.157 0.000 2.343 124 G HA2 -0.182 3.801 3.960 0.039 0.000 0.465 124 G HA3 -0.182 3.801 3.960 0.039 0.000 0.465 124 G C -1.431 173.435 174.900 -0.058 0.000 1.282 124 G CA -1.150 43.889 45.100 -0.102 0.000 0.996 124 G HN 0.151 nan 8.290 nan 0.000 0.521 125 N N -0.194 118.495 118.700 -0.018 0.000 2.479 125 N HA 0.278 5.041 4.740 0.039 0.000 0.257 125 N C 0.496 176.043 175.510 0.060 0.000 1.232 125 N CA 0.071 53.140 53.050 0.031 0.000 0.920 125 N CB 0.859 39.377 38.487 0.052 0.000 1.105 125 N HN 0.513 nan 8.380 nan 0.000 0.444 126 I N 2.278 122.908 120.570 0.101 0.000 2.416 126 I HA -0.015 4.178 4.170 0.039 0.000 0.288 126 I C 1.575 177.779 176.117 0.145 0.000 1.051 126 I CA -0.195 61.172 61.300 0.111 0.000 1.375 126 I CB 0.763 38.827 38.000 0.107 0.000 1.407 126 I HN 0.368 nan 8.210 nan 0.000 0.516 127 L N 5.584 126.893 121.223 0.144 0.000 2.168 127 L HA 0.023 4.386 4.340 0.039 0.000 0.203 127 L C 0.655 177.610 176.870 0.143 0.000 1.078 127 L CA 0.816 55.740 54.840 0.140 0.000 0.780 127 L CB -0.026 42.112 42.059 0.133 0.000 0.939 127 L HN 0.711 nan 8.230 nan 0.000 0.451 128 Q N -1.997 117.906 119.800 0.172 0.000 2.578 128 Q HA 0.423 4.786 4.340 0.039 0.000 0.284 128 Q C -1.427 174.702 176.000 0.215 0.000 0.960 128 Q CA -0.833 55.070 55.803 0.167 0.000 0.809 128 Q CB 1.872 30.691 28.738 0.135 0.000 1.462 128 Q HN -0.216 nan 8.270 nan 0.000 0.392 129 T N 1.095 115.738 114.554 0.148 0.000 2.909 129 T HA 0.373 4.746 4.350 0.039 0.000 0.299 129 T C -1.730 173.033 174.700 0.106 0.000 1.073 129 T CA -0.613 61.544 62.100 0.096 0.000 0.999 129 T CB 1.550 70.413 68.868 -0.008 0.000 1.098 129 T HN 0.587 nan 8.240 nan 0.000 0.477 130 D N 1.709 122.168 120.400 0.098 0.000 2.453 130 D HA 0.210 4.873 4.640 0.039 0.000 0.238 130 D C 0.873 177.197 176.300 0.039 0.000 1.088 130 D CA -0.297 53.757 54.000 0.090 0.000 0.854 130 D CB 1.467 42.352 40.800 0.142 0.000 1.076 130 D HN 0.497 nan 8.370 nan 0.000 0.533 131 Q N 0.969 120.786 119.800 0.027 0.000 2.170 131 Q HA -0.140 4.223 4.340 0.039 0.000 0.203 131 Q C 2.041 178.050 176.000 0.016 0.000 0.976 131 Q CA 1.773 57.583 55.803 0.011 0.000 0.858 131 Q CB -0.069 28.674 28.738 0.009 0.000 0.907 131 Q HN 0.595 nan 8.270 nan 0.000 0.433 132 T N -1.269 113.301 114.554 0.026 0.000 2.746 132 T HA -0.145 4.228 4.350 0.039 0.000 0.267 132 T C 2.018 176.735 174.700 0.027 0.000 1.039 132 T CA 1.598 63.714 62.100 0.026 0.000 1.142 132 T CB -0.505 68.381 68.868 0.030 0.000 0.866 132 T HN 0.410 nan 8.240 nan 0.000 0.444 133 T N -1.524 113.050 114.554 0.034 0.000 3.092 133 T HA 0.199 4.572 4.350 0.039 0.000 0.258 133 T C 0.342 175.054 174.700 0.020 0.000 1.031 133 T CA -0.311 61.808 62.100 0.031 0.000 0.925 133 T CB -0.302 68.591 68.868 0.043 0.000 1.036 133 T HN 0.311 nan 8.240 nan 0.000 0.544 134 Q N 1.145 120.953 119.800 0.014 0.000 2.443 134 Q HA -0.119 4.244 4.340 0.039 0.000 0.337 134 Q C -0.767 175.229 176.000 -0.007 0.000 1.401 134 Q CA 0.983 56.793 55.803 0.011 0.000 0.943 134 Q CB -2.570 26.188 28.738 0.032 0.000 1.177 134 Q HN 0.672 nan 8.270 nan 0.000 0.394 135 T N -0.315 114.204 114.554 -0.058 0.000 2.886 135 T HA 0.761 5.134 4.350 0.039 0.000 0.292 135 T C -0.627 173.919 174.700 -0.257 0.000 1.012 135 T CA -0.011 61.977 62.100 -0.185 0.000 0.982 135 T CB 1.950 70.654 68.868 -0.272 0.000 1.018 135 T HN 0.381 nan 8.240 nan 0.000 0.451 136 A N 2.612 125.245 122.820 -0.311 0.000 2.355 136 A HA 0.786 5.129 4.320 0.039 0.000 0.317 136 A C -1.558 175.814 177.584 -0.354 0.000 1.094 136 A CA -0.690 51.206 52.037 -0.233 0.000 0.764 136 A CB 0.734 19.651 19.000 -0.138 0.000 1.230 136 A HN 0.809 nan 8.150 nan 0.000 0.448 137 Y N 1.042 121.341 120.300 -0.001 0.000 2.320 137 Y HA 0.539 5.113 4.550 0.040 0.000 0.334 137 Y C 0.725 176.629 175.900 0.007 0.000 1.055 137 Y CA 0.050 58.153 58.100 0.005 0.000 1.143 137 Y CB 1.767 40.236 38.460 0.015 0.000 1.193 137 Y HN 0.813 nan 8.280 nan 0.000 0.477 138 A N 3.915 126.806 122.820 0.120 0.000 2.342 138 A HA 0.579 4.922 4.320 0.039 0.000 0.323 138 A C -0.795 176.854 177.584 0.109 0.000 1.125 138 A CA -1.056 51.027 52.037 0.076 0.000 0.785 138 A CB 0.909 19.911 19.000 0.003 0.000 1.221 138 A HN 0.735 nan 8.150 nan 0.000 0.463 139 K N 2.182 122.628 120.400 0.075 0.000 2.264 139 K HA 0.451 4.794 4.320 0.039 0.000 0.277 139 K C -0.711 175.898 176.600 0.015 0.000 1.067 139 K CA -0.077 56.250 56.287 0.066 0.000 0.900 139 K CB 0.573 33.109 32.500 0.061 0.000 1.124 139 K HN 0.587 nan 8.250 nan 0.000 0.469 140 S N 3.626 119.355 115.700 0.048 0.000 2.508 140 S HA 0.413 4.906 4.470 0.039 0.000 0.284 140 S C -0.625 173.999 174.600 0.040 0.000 1.192 140 S CA -0.764 57.404 58.200 -0.055 0.000 1.070 140 S CB 1.060 64.091 63.200 -0.282 0.000 1.004 140 S HN 0.551 nan 8.310 nan 0.000 0.493 141 R N 1.183 121.613 120.500 -0.116 0.000 2.437 141 R HA 0.515 4.878 4.340 0.039 0.000 0.310 141 R C 0.851 177.044 176.300 -0.179 0.000 0.955 141 R CA -0.497 55.377 56.100 -0.376 0.000 0.851 141 R CB 1.112 30.621 30.300 -1.319 0.000 1.161 141 R HN 0.695 nan 8.270 nan 0.000 0.446 142 A N 3.910 126.695 122.820 -0.059 0.000 2.015 142 A HA -0.108 4.236 4.320 0.039 0.000 0.219 142 A C 1.091 178.656 177.584 -0.032 0.000 1.163 142 A CA 0.777 52.791 52.037 -0.037 0.000 0.646 142 A CB -0.416 18.423 19.000 -0.269 0.000 0.806 142 A HN 0.945 nan 8.150 nan 0.000 0.448 143 W N -0.447 120.840 121.300 -0.023 0.000 3.180 143 W HA 0.203 4.886 4.660 0.039 0.000 0.254 143 W C -0.571 175.946 176.519 -0.004 0.000 1.318 143 W CA -0.298 57.016 57.345 -0.053 0.000 1.608 143 W CB -0.726 28.681 29.460 -0.089 0.000 1.124 143 W HN 0.153 nan 8.180 nan 0.000 0.694 144 D N 1.551 121.896 120.400 -0.091 0.000 2.450 144 D HA 0.218 4.882 4.640 0.039 0.000 0.247 144 D C 1.485 177.818 176.300 0.055 0.000 1.162 144 D CA 2.220 56.193 54.000 -0.045 0.000 0.879 144 D CB 0.892 41.595 40.800 -0.163 0.000 1.163 144 D HN 0.339 nan 8.370 nan 0.000 0.472 145 G N 3.936 112.792 108.800 0.093 0.000 2.213 145 G HA2 -0.271 3.712 3.960 0.039 0.000 0.236 145 G HA3 -0.271 3.712 3.960 0.039 0.000 0.236 145 G C 0.903 175.846 174.900 0.071 0.000 0.991 145 G CA 0.294 45.431 45.100 0.062 0.000 0.629 145 G HN 0.555 nan 8.290 nan 0.000 0.517 146 K N 0.026 120.494 120.400 0.113 0.000 2.478 146 K HA 0.330 4.673 4.320 0.039 0.000 0.205 146 K C 1.429 178.071 176.600 0.070 0.000 1.033 146 K CA 0.177 56.507 56.287 0.072 0.000 1.091 146 K CB 0.560 33.092 32.500 0.054 0.000 0.844 146 K HN 0.309 nan 8.250 nan 0.000 0.507 147 E N 0.641 120.906 120.200 0.109 0.000 2.051 147 E HA -0.148 4.226 4.350 0.039 0.000 0.192 147 E C 1.734 178.327 176.600 -0.011 0.000 0.991 147 E CA 1.231 57.655 56.400 0.039 0.000 0.799 147 E CB -0.012 29.738 29.700 0.083 0.000 0.748 147 E HN -0.023 nan 8.360 nan 0.000 0.449 148 V N 0.920 120.835 119.914 0.002 0.000 2.453 148 V HA -0.192 3.952 4.120 0.039 0.000 0.247 148 V C 2.191 178.279 176.094 -0.010 0.000 1.048 148 V CA 1.563 63.856 62.300 -0.012 0.000 1.049 148 V CB -0.752 31.068 31.823 -0.005 0.000 0.672 148 V HN 0.339 nan 8.190 nan 0.000 0.457 149 A N -0.149 122.666 122.820 -0.008 0.000 1.940 149 A HA -0.208 4.135 4.320 0.039 0.000 0.219 149 A C 2.484 180.051 177.584 -0.029 0.000 1.176 149 A CA 2.282 54.308 52.037 -0.018 0.000 0.631 149 A CB -0.612 18.366 19.000 -0.037 0.000 0.814 149 A HN 0.511 nan 8.150 nan 0.000 0.446 150 S N -0.561 115.118 115.700 -0.036 0.000 2.368 150 S HA -0.088 4.405 4.470 0.039 0.000 0.224 150 S C 1.879 176.541 174.600 0.103 0.000 1.029 150 S CA 1.164 59.348 58.200 -0.027 0.000 0.988 150 S CB -0.455 62.712 63.200 -0.055 0.000 0.838 150 S HN 0.578 nan 8.310 nan 0.000 0.462 151 L N 1.251 122.504 121.223 0.049 0.000 2.017 151 L HA -0.082 4.281 4.340 0.039 0.000 0.208 151 L C 1.981 178.885 176.870 0.057 0.000 1.073 151 L CA 1.453 56.313 54.840 0.033 0.000 0.745 151 L CB -0.234 41.782 42.059 -0.071 0.000 0.894 151 L HN 0.295 nan 8.230 nan 0.000 0.432 152 L N -0.464 120.769 121.223 0.017 0.000 2.156 152 L HA -0.111 4.253 4.340 0.039 0.000 0.208 152 L C 2.801 179.691 176.870 0.033 0.000 1.095 152 L CA 0.806 55.633 54.840 -0.022 0.000 0.770 152 L CB -0.684 41.398 42.059 0.038 0.000 0.914 152 L HN 0.337 nan 8.230 nan 0.000 0.439 153 A N -0.641 122.221 122.820 0.069 0.000 1.933 153 A HA -0.245 4.099 4.320 0.039 0.000 0.218 153 A C 2.092 179.766 177.584 0.150 0.000 1.175 153 A CA 1.156 53.225 52.037 0.055 0.000 0.628 153 A CB -0.802 18.131 19.000 -0.113 0.000 0.814 153 A HN 0.568 nan 8.150 nan 0.000 0.444 154 W N 0.970 122.316 121.300 0.076 0.000 2.465 154 W HA -0.050 4.634 4.660 0.039 0.000 0.268 154 W C 1.815 178.244 176.519 -0.151 0.000 1.242 154 W CA 1.748 59.101 57.345 0.013 0.000 1.248 154 W CB -0.595 28.875 29.460 0.017 0.000 1.118 154 W HN 0.407 nan 8.180 nan 0.000 0.587 155 T N -1.693 112.907 114.554 0.077 0.000 2.866 155 T HA -0.103 4.270 4.350 0.039 0.000 0.250 155 T C 1.498 176.205 174.700 0.011 0.000 1.033 155 T CA 1.058 63.130 62.100 -0.047 0.000 1.145 155 T CB -0.482 68.274 68.868 -0.187 0.000 0.866 155 T HN 0.029 nan 8.240 nan 0.000 0.434 156 H N 2.061 121.187 119.070 0.093 0.000 2.457 156 H HA -0.055 4.525 4.556 0.039 0.000 0.294 156 H C 2.521 177.827 175.328 -0.037 0.000 1.064 156 H CA 1.566 57.639 56.048 0.043 0.000 1.330 156 H CB -0.280 29.478 29.762 -0.006 0.000 1.395 156 H HN 0.557 nan 8.280 nan 0.000 0.541 157 Q N 0.542 120.341 119.800 -0.003 0.000 2.297 157 Q HA -0.111 4.252 4.340 0.039 0.000 0.208 157 Q C 1.917 177.776 176.000 -0.234 0.000 0.981 157 Q CA 1.339 57.068 55.803 -0.122 0.000 0.876 157 Q CB -0.489 28.045 28.738 -0.340 0.000 0.921 157 Q HN 0.351 nan 8.270 nan 0.000 0.446 158 M N 0.029 119.425 119.600 -0.340 0.000 2.460 158 M HA -0.039 4.464 4.480 0.039 0.000 0.263 158 M C 1.212 177.527 176.300 0.026 0.000 1.071 158 M CA 1.317 56.362 55.300 -0.425 0.000 1.096 158 M CB -0.008 32.550 32.600 -0.070 0.000 1.408 158 M HN 0.191 nan 8.290 nan 0.000 0.463 159 K N 0.196 120.613 120.400 0.027 0.000 2.367 159 K HA 0.277 4.621 4.320 0.039 0.000 0.194 159 K C 0.517 177.171 176.600 0.091 0.000 1.027 159 K CA -0.270 56.027 56.287 0.016 0.000 1.075 159 K CB 0.373 32.789 32.500 -0.140 0.000 0.845 159 K HN 0.174 nan 8.250 nan 0.000 0.529 160 A N 1.687 124.599 122.820 0.154 0.000 2.445 160 A HA 0.058 4.401 4.320 0.039 0.000 0.242 160 A C 0.578 178.318 177.584 0.260 0.000 1.075 160 A CA 0.280 52.450 52.037 0.221 0.000 0.777 160 A CB 0.341 19.561 19.000 0.367 0.000 1.013 160 A HN 0.112 nan 8.150 nan 0.000 0.493 161 K N 0.472 121.010 120.400 0.229 0.000 2.402 161 K HA 0.093 4.436 4.320 0.039 0.000 0.204 161 K C -0.516 176.243 176.600 0.265 0.000 1.056 161 K CA 0.273 56.695 56.287 0.224 0.000 1.069 161 K CB 0.176 32.771 32.500 0.158 0.000 0.888 161 K HN 0.944 nan 8.250 nan 0.000 0.546 162 N N -2.458 116.440 118.700 0.331 0.000 3.020 162 N HA -0.008 4.755 4.740 0.039 0.000 0.248 162 N C 0.111 175.846 175.510 0.375 0.000 1.480 162 N CA -0.938 52.335 53.050 0.372 0.000 0.874 162 N CB -0.130 38.500 38.487 0.238 0.000 1.433 162 N HN -0.064 nan 8.380 nan 0.000 0.530 163 W N 0.276 121.528 121.300 -0.079 0.000 2.355 163 W HA -0.175 4.508 4.660 0.038 0.000 0.309 163 W C 0.683 177.135 176.519 -0.111 0.000 1.206 163 W CA 1.819 58.910 57.345 -0.424 0.000 1.284 163 W CB 0.016 28.988 29.460 -0.812 0.000 1.145 163 W HN 0.526 nan 8.180 nan 0.000 0.502 164 Q N 0.708 120.482 119.800 -0.042 0.000 2.084 164 Q HA -0.189 4.174 4.340 0.039 0.000 0.202 164 Q C 1.947 177.881 176.000 -0.111 0.000 0.978 164 Q CA 1.895 57.613 55.803 -0.142 0.000 0.844 164 Q CB -0.800 27.922 28.738 -0.027 0.000 0.898 164 Q HN 0.548 nan 8.270 nan 0.000 0.426 165 E N -0.596 119.607 120.200 0.006 0.000 2.077 165 E HA -0.200 4.173 4.350 0.039 0.000 0.193 165 E C 1.701 178.327 176.600 0.043 0.000 0.989 165 E CA 0.982 57.397 56.400 0.026 0.000 0.800 165 E CB -0.236 29.517 29.700 0.088 0.000 0.746 165 E HN 0.373 nan 8.360 nan 0.000 0.452 166 W N 1.616 122.865 121.300 -0.084 0.000 2.409 166 W HA -0.159 4.523 4.660 0.037 0.000 0.299 166 W C 2.537 178.939 176.519 -0.195 0.000 1.203 166 W CA 2.381 59.700 57.345 -0.043 0.000 1.298 166 W CB -0.328 29.220 29.460 0.146 0.000 1.127 166 W HN 0.034 nan 8.180 nan 0.000 0.528 167 T N -1.555 112.804 114.554 -0.325 0.000 2.915 167 T HA -0.215 4.159 4.350 0.039 0.000 0.269 167 T C 1.570 175.910 174.700 -0.601 0.000 1.071 167 T CA 1.562 63.306 62.100 -0.593 0.000 1.132 167 T CB -0.540 67.908 68.868 -0.701 0.000 0.878 167 T HN 0.349 nan 8.240 nan 0.000 0.479 168 Q N 0.311 119.855 119.800 -0.426 0.000 2.124 168 Q HA -0.118 4.246 4.340 0.039 0.000 0.202 168 Q C 2.673 178.400 176.000 -0.454 0.000 0.977 168 Q CA 1.347 56.903 55.803 -0.412 0.000 0.850 168 Q CB -0.113 28.473 28.738 -0.254 0.000 0.901 168 Q HN 0.522 nan 8.270 nan 0.000 0.429 169 Q N -0.374 119.191 119.800 -0.391 0.000 2.137 169 Q HA 0.004 4.367 4.340 0.039 0.000 0.198 169 Q C 2.068 177.716 176.000 -0.587 0.000 0.960 169 Q CA 1.149 56.739 55.803 -0.355 0.000 0.847 169 Q CB -0.304 28.323 28.738 -0.184 0.000 0.915 169 Q HN 0.351 nan 8.270 nan 0.000 0.448 170 A N 1.400 123.746 122.820 -0.790 0.000 1.940 170 A HA -0.135 4.208 4.320 0.039 0.000 0.219 170 A C 2.263 179.246 177.584 -1.001 0.000 1.176 170 A CA 1.922 53.249 52.037 -1.184 0.000 0.631 170 A CB -0.633 17.783 19.000 -0.972 0.000 0.814 170 A HN 0.346 nan 8.150 nan 0.000 0.446 171 A N -0.703 121.434 122.820 -1.137 0.000 2.121 171 A HA -0.067 4.276 4.320 0.039 0.000 0.218 171 A C 1.901 179.097 177.584 -0.647 0.000 1.154 171 A CA 1.529 52.835 52.037 -1.219 0.000 0.679 171 A CB -0.291 17.773 19.000 -1.562 0.000 0.795 171 A HN 0.577 nan 8.150 nan 0.000 0.458 172 K N -0.722 119.344 120.400 -0.557 0.000 2.374 172 K HA 0.088 4.431 4.320 0.039 0.000 0.196 172 K C 0.557 176.929 176.600 -0.380 0.000 1.023 172 K CA -0.120 55.941 56.287 -0.377 0.000 1.103 172 K CB 0.349 32.683 32.500 -0.277 0.000 0.848 172 K HN 0.261 nan 8.250 nan 0.000 0.528 173 Q N 0.880 120.331 119.800 -0.581 0.000 2.349 173 Q HA 0.227 4.590 4.340 0.039 0.000 0.254 173 Q C 0.028 175.731 176.000 -0.495 0.000 0.980 173 Q CA -0.051 55.376 55.803 -0.627 0.000 0.924 173 Q CB 1.558 29.573 28.738 -1.205 0.000 1.209 173 Q HN 0.229 nan 8.270 nan 0.000 0.445 174 A N 5.377 128.006 122.820 -0.319 0.000 2.220 174 A HA 0.214 4.558 4.320 0.039 0.000 0.211 174 A C 0.714 178.151 177.584 -0.244 0.000 1.176 174 A CA -0.017 51.883 52.037 -0.228 0.000 0.834 174 A CB 0.277 19.238 19.000 -0.066 0.000 0.868 174 A HN 0.663 nan 8.150 nan 0.000 0.488 175 L N -0.477 120.548 121.223 -0.331 0.000 2.453 175 L HA 0.213 4.576 4.340 0.039 0.000 0.261 175 L C 0.883 177.580 176.870 -0.287 0.000 1.179 175 L CA -0.301 54.301 54.840 -0.396 0.000 0.813 175 L CB 0.567 42.396 42.059 -0.384 0.000 1.110 175 L HN 0.067 nan 8.230 nan 0.000 0.466 176 T N 3.758 118.202 114.554 -0.185 0.000 2.855 176 T HA 0.410 4.783 4.350 0.039 0.000 0.290 176 T C -0.398 174.248 174.700 -0.089 0.000 0.941 176 T CA -0.310 61.739 62.100 -0.085 0.000 1.030 176 T CB -0.825 68.127 68.868 0.139 0.000 0.935 176 T HN 0.225 nan 8.240 nan 0.000 0.564 177 I N 4.497 124.968 120.570 -0.164 0.000 2.607 177 I HA 0.352 4.545 4.170 0.039 0.000 0.290 177 I C -0.379 175.736 176.117 -0.004 0.000 1.129 177 I CA -1.090 60.221 61.300 0.018 0.000 1.042 177 I CB 2.125 40.193 38.000 0.113 0.000 1.242 177 I HN 0.462 nan 8.210 nan 0.000 0.421 178 N N 4.609 123.458 118.700 0.248 0.000 2.458 178 N HA 0.205 4.968 4.740 0.039 0.000 0.270 178 N C -1.042 174.668 175.510 0.334 0.000 1.102 178 N CA -0.063 53.127 53.050 0.233 0.000 0.967 178 N CB 1.176 39.976 38.487 0.521 0.000 1.078 178 N HN 0.369 nan 8.380 nan 0.000 0.471 179 W N 2.329 123.530 121.300 -0.164 0.000 2.606 179 W HA 0.405 5.087 4.660 0.037 0.000 0.332 179 W C -0.543 176.082 176.519 0.176 0.000 1.052 179 W CA -0.557 56.853 57.345 0.110 0.000 1.223 179 W CB 0.410 29.878 29.460 0.014 0.000 1.383 179 W HN 0.347 nan 8.180 nan 0.000 0.524 180 Y N 2.166 123.011 120.300 0.910 0.000 2.477 180 Y HA 0.420 4.993 4.550 0.039 0.000 0.347 180 Y C -0.823 175.313 175.900 0.394 0.000 0.981 180 Y CA -1.517 56.989 58.100 0.676 0.000 1.033 180 Y CB 1.813 40.560 38.460 0.478 0.000 1.245 180 Y HN 0.317 nan 8.280 nan 0.000 0.455 181 Y N 1.529 121.902 120.300 0.123 0.000 2.499 181 Y HA 0.886 5.459 4.550 0.038 0.000 0.347 181 Y C -1.222 174.629 175.900 -0.082 0.000 0.987 181 Y CA -1.128 56.794 58.100 -0.295 0.000 1.044 181 Y CB 1.594 39.659 38.460 -0.657 0.000 1.245 181 Y HN 0.788 nan 8.280 nan 0.000 0.461 182 A N 3.985 126.421 122.820 -0.641 0.000 2.587 182 A HA 0.717 5.060 4.320 0.039 0.000 0.293 182 A C -1.896 174.875 177.584 -1.355 0.000 1.087 182 A CA -0.347 51.265 52.037 -0.709 0.000 0.692 182 A CB 1.589 20.331 19.000 -0.431 0.000 1.291 182 A HN 0.823 nan 8.150 nan 0.000 0.407 183 D N -0.941 118.690 120.400 -1.282 0.000 2.596 183 D HA 0.323 4.986 4.640 0.039 0.000 0.262 183 D C 0.383 176.201 176.300 -0.804 0.000 1.210 183 D CA -0.060 53.304 54.000 -1.059 0.000 0.873 183 D CB 1.037 41.608 40.800 -0.382 0.000 1.408 183 D HN 0.729 nan 8.370 nan 0.000 0.441 184 V N 0.633 120.421 119.914 -0.209 0.000 2.688 184 V HA -0.171 3.972 4.120 0.039 0.000 0.256 184 V C 0.767 176.878 176.094 0.029 0.000 1.084 184 V CA 1.800 64.159 62.300 0.098 0.000 1.103 184 V CB -0.816 31.098 31.823 0.152 0.000 0.688 184 V HN 0.499 nan 8.190 nan 0.000 0.480 185 N N 0.359 119.048 118.700 -0.020 0.000 2.398 185 N HA 0.130 4.893 4.740 0.039 0.000 0.188 185 N C 1.428 176.920 175.510 -0.030 0.000 1.122 185 N CA 1.003 54.054 53.050 0.001 0.000 0.866 185 N CB 0.610 39.114 38.487 0.029 0.000 0.970 185 N HN 0.667 nan 8.380 nan 0.000 0.462 186 G N 0.639 109.385 108.800 -0.090 0.000 2.141 186 G HA2 -0.261 3.722 3.960 0.039 0.000 0.231 186 G HA3 -0.261 3.722 3.960 0.039 0.000 0.231 186 G C -0.261 174.561 174.900 -0.130 0.000 0.984 186 G CA -0.318 44.725 45.100 -0.095 0.000 0.660 186 G HN 0.403 nan 8.290 nan 0.000 0.525 187 N N 0.343 118.966 118.700 -0.128 0.000 2.525 187 N HA 0.617 5.380 4.740 0.039 0.000 0.271 187 N C 0.373 175.826 175.510 -0.096 0.000 1.194 187 N CA 0.492 53.444 53.050 -0.163 0.000 0.964 187 N CB 1.002 39.483 38.487 -0.010 0.000 1.126 187 N HN 0.715 nan 8.380 nan 0.000 0.452 188 I N -2.974 117.497 120.570 -0.165 0.000 2.865 188 I HA 0.921 5.115 4.170 0.039 0.000 0.302 188 I C -0.227 175.889 176.117 -0.002 0.000 1.140 188 I CA -0.945 60.368 61.300 0.022 0.000 1.021 188 I CB 2.383 40.388 38.000 0.010 0.000 1.233 188 I HN 0.529 nan 8.210 nan 0.000 0.427 189 G N 2.171 111.119 108.800 0.246 0.000 2.623 189 G HA2 0.596 4.579 3.960 0.039 0.000 0.290 189 G HA3 0.596 4.579 3.960 0.039 0.000 0.290 189 G C -2.639 172.638 174.900 0.628 0.000 1.437 189 G CA -0.615 44.635 45.100 0.250 0.000 0.798 189 G HN 0.859 nan 8.290 nan 0.000 0.488 190 Y N -0.033 120.584 120.300 0.529 0.000 2.479 190 Y HA 0.665 5.238 4.550 0.038 0.000 0.338 190 Y C -1.537 174.628 175.900 0.442 0.000 1.055 190 Y CA -1.045 57.304 58.100 0.415 0.000 1.023 190 Y CB 2.190 40.792 38.460 0.235 0.000 1.287 190 Y HN 0.584 nan 8.280 nan 0.000 0.447 191 V N 5.729 125.496 119.914 -0.245 0.000 2.623 191 V HA 0.204 4.347 4.120 0.039 0.000 0.304 191 V C -0.667 175.008 176.094 -0.700 0.000 1.054 191 V CA -0.854 61.198 62.300 -0.414 0.000 0.882 191 V CB 1.637 33.380 31.823 -0.133 0.000 1.002 191 V HN 0.876 nan 8.190 nan 0.000 0.424 192 H N 4.365 122.945 119.070 -0.817 0.000 3.118 192 H HA 0.207 4.785 4.556 0.038 0.000 0.266 192 H C 0.418 175.575 175.328 -0.286 0.000 1.465 192 H CA 0.106 55.864 56.048 -0.482 0.000 1.460 192 H CB 0.570 30.060 29.762 -0.454 0.000 1.661 192 H HN 0.856 nan 8.280 nan 0.000 0.516 193 T N 1.519 115.796 114.554 -0.461 0.000 2.813 193 T HA 0.539 4.912 4.350 0.039 0.000 0.297 193 T C 0.638 175.154 174.700 -0.307 0.000 1.036 193 T CA 0.161 61.994 62.100 -0.446 0.000 1.044 193 T CB 1.659 70.001 68.868 -0.877 0.000 0.993 193 T HN 0.789 nan 8.240 nan 0.000 0.535 194 G N -0.462 108.194 108.800 -0.240 0.000 2.347 194 G HA2 0.510 4.493 3.960 0.039 0.000 0.477 194 G HA3 0.510 4.493 3.960 0.039 0.000 0.477 194 G C -0.739 173.923 174.900 -0.397 0.000 1.349 194 G CA -0.496 44.389 45.100 -0.358 0.000 1.000 194 G HN 1.315 nan 8.290 nan 0.000 0.605 195 A N -0.090 122.428 122.820 -0.504 0.000 2.328 195 A HA 0.826 5.170 4.320 0.039 0.000 0.284 195 A C -0.965 176.158 177.584 -0.768 0.000 1.160 195 A CA -0.146 51.653 52.037 -0.396 0.000 0.818 195 A CB 0.329 19.220 19.000 -0.181 0.000 1.087 195 A HN 1.196 nan 8.150 nan 0.000 0.504 196 Y N 2.438 122.693 120.300 -0.075 0.000 2.477 196 Y HA 0.502 5.074 4.550 0.038 0.000 0.347 196 Y C -2.230 173.492 175.900 -0.297 0.000 0.981 196 Y CA -2.423 55.594 58.100 -0.138 0.000 1.033 196 Y CB 2.227 40.670 38.460 -0.028 0.000 1.245 196 Y HN 0.513 nan 8.280 nan 0.000 0.455 197 P HA 0.042 nan 4.420 nan 0.000 0.278 197 P C -0.781 176.283 177.300 -0.394 0.000 1.238 197 P CA -0.193 62.433 63.100 -0.789 0.000 0.794 197 P CB 1.325 31.785 31.700 -2.067 0.000 0.955 198 D N 2.635 122.898 120.400 -0.229 0.000 2.411 198 D HA 0.138 4.801 4.640 0.039 0.000 0.225 198 D C -0.113 176.189 176.300 0.003 0.000 1.156 198 D CA -0.331 53.627 54.000 -0.070 0.000 0.874 198 D CB 0.107 40.906 40.800 -0.002 0.000 1.034 198 D HN 0.153 nan 8.370 nan 0.000 0.502 199 R N 2.523 123.023 120.500 -0.001 0.000 2.531 199 R HA 0.235 4.598 4.340 0.039 0.000 0.273 199 R C 0.656 177.098 176.300 0.236 0.000 1.070 199 R CA -0.797 55.405 56.100 0.169 0.000 1.112 199 R CB 0.839 31.106 30.300 -0.055 0.000 1.049 199 R HN 0.421 nan 8.270 nan 0.000 0.508 200 Q N 0.719 120.749 119.800 0.383 0.000 2.432 200 Q HA -0.012 4.352 4.340 0.039 0.000 0.264 200 Q C 0.090 176.257 176.000 0.278 0.000 1.035 200 Q CA 0.297 56.248 55.803 0.246 0.000 0.908 200 Q CB 0.854 29.668 28.738 0.126 0.000 1.280 200 Q HN 0.511 nan 8.270 nan 0.000 0.455 201 S N -0.292 115.504 115.700 0.160 0.000 2.537 201 S HA 0.329 4.823 4.470 0.039 0.000 0.286 201 S C 0.987 175.775 174.600 0.312 0.000 1.299 201 S CA 0.877 59.183 58.200 0.176 0.000 1.067 201 S CB -0.166 63.091 63.200 0.094 0.000 0.864 201 S HN 0.793 nan 8.310 nan 0.000 0.494 202 G N 3.227 112.222 108.800 0.325 0.000 2.194 202 G HA2 -0.228 3.755 3.960 0.039 0.000 0.236 202 G HA3 -0.228 3.755 3.960 0.039 0.000 0.236 202 G C 0.057 175.166 174.900 0.347 0.000 0.987 202 G CA 0.350 45.667 45.100 0.361 0.000 0.635 202 G HN 1.003 nan 8.290 nan 0.000 0.520 203 H N 1.248 120.509 119.070 0.317 0.000 2.864 203 H HA 0.448 5.027 4.556 0.038 0.000 0.281 203 H C -0.656 174.704 175.328 0.054 0.000 1.093 203 H CA -0.387 55.756 56.048 0.159 0.000 1.453 203 H CB 0.549 30.501 29.762 0.316 0.000 1.462 203 H HN 0.116 nan 8.280 nan 0.000 0.480 204 D N 7.552 128.098 120.400 0.243 0.000 2.339 204 D HA 0.038 4.701 4.640 0.039 0.000 0.241 204 D C -1.626 174.795 176.300 0.201 0.000 1.183 204 D CA -2.339 51.742 54.000 0.135 0.000 0.859 204 D CB 1.596 42.421 40.800 0.042 0.000 1.067 204 D HN 0.466 nan 8.370 nan 0.000 0.484 205 P HA 0.000 nan 4.420 nan 0.000 0.242 205 P C 0.684 178.018 177.300 0.056 0.000 1.197 205 P CA 0.291 63.410 63.100 0.033 0.000 0.765 205 P CB 0.337 31.981 31.700 -0.093 0.000 0.936 206 R N -0.901 119.626 120.500 0.046 0.000 2.297 206 R HA 0.278 4.641 4.340 0.039 0.000 0.197 206 R C 0.761 177.083 176.300 0.037 0.000 0.943 206 R CA 0.289 56.411 56.100 0.037 0.000 1.038 206 R CB -0.016 30.305 30.300 0.035 0.000 0.957 206 R HN 0.243 nan 8.270 nan 0.000 0.484 207 L N 0.016 121.255 121.223 0.027 0.000 2.376 207 L HA 0.483 4.846 4.340 0.039 0.000 0.258 207 L C -2.500 174.332 176.870 -0.062 0.000 1.013 207 L CA -2.715 52.117 54.840 -0.013 0.000 0.822 207 L CB 2.187 44.225 42.059 -0.034 0.000 1.388 207 L HN -0.267 nan 8.230 nan 0.000 0.413 208 P HA 0.160 nan 4.420 nan 0.000 0.270 208 P C -1.251 175.866 177.300 -0.305 0.000 1.223 208 P CA -0.310 62.703 63.100 -0.144 0.000 0.785 208 P CB 0.655 32.351 31.700 -0.007 0.000 0.923 209 V N -0.727 118.893 119.914 -0.490 0.000 2.715 209 V HA 0.561 4.705 4.120 0.039 0.000 0.310 209 V C -2.589 173.280 176.094 -0.374 0.000 1.054 209 V CA -3.240 58.687 62.300 -0.623 0.000 0.928 209 V CB 1.314 32.582 31.823 -0.924 0.000 1.007 209 V HN 0.342 nan 8.190 nan 0.000 0.437 210 P HA 0.195 nan 4.420 nan 0.000 0.267 210 P C 0.826 178.225 177.300 0.165 0.000 1.200 210 P CA 0.414 63.501 63.100 -0.021 0.000 0.772 210 P CB 0.645 32.384 31.700 0.066 0.000 0.855 211 G N 0.619 109.508 108.800 0.149 0.000 3.189 211 G HA2 -0.029 3.954 3.960 0.039 0.000 0.225 211 G HA3 -0.029 3.954 3.960 0.039 0.000 0.225 211 G C 0.930 176.054 174.900 0.373 0.000 1.159 211 G CA 0.134 45.350 45.100 0.193 0.000 0.763 211 G HN 0.538 nan 8.290 nan 0.000 0.549 212 T N -3.334 111.375 114.554 0.258 0.000 3.118 212 T HA 0.369 4.742 4.350 0.039 0.000 0.260 212 T C 1.812 176.570 174.700 0.096 0.000 1.139 212 T CA 1.268 63.467 62.100 0.165 0.000 1.085 212 T CB 0.271 69.176 68.868 0.062 0.000 0.934 212 T HN 0.920 nan 8.240 nan 0.000 0.518 213 G N 1.496 110.394 108.800 0.164 0.000 2.905 213 G HA2 -0.204 3.779 3.960 0.039 0.000 0.196 213 G HA3 -0.204 3.779 3.960 0.039 0.000 0.196 213 G C 0.805 175.714 174.900 0.016 0.000 1.044 213 G CA 0.279 45.382 45.100 0.005 0.000 0.778 213 G HN 0.506 nan 8.290 nan 0.000 0.474 214 K N -0.224 120.155 120.400 -0.034 0.000 2.283 214 K HA 0.035 4.378 4.320 0.039 0.000 0.202 214 K C 1.396 177.741 176.600 -0.424 0.000 1.048 214 K CA 1.077 57.220 56.287 -0.240 0.000 0.948 214 K CB -0.192 32.103 32.500 -0.342 0.000 0.742 214 K HN 0.527 nan 8.250 nan 0.000 0.458 215 W N 1.911 123.284 121.300 0.123 0.000 3.239 215 W HA 0.180 4.864 4.660 0.039 0.000 0.348 215 W C -0.451 176.261 176.519 0.321 0.000 1.183 215 W CA -0.933 56.500 57.345 0.147 0.000 1.819 215 W CB 0.424 29.884 29.460 -0.000 0.000 1.091 215 W HN -0.086 nan 8.180 nan 0.000 0.629 216 D N 0.094 120.742 120.400 0.413 0.000 2.449 216 D HA -0.087 4.576 4.640 0.039 0.000 0.236 216 D C 0.446 177.026 176.300 0.468 0.000 1.149 216 D CA 0.322 54.548 54.000 0.377 0.000 0.878 216 D CB 0.512 41.457 40.800 0.242 0.000 1.198 216 D HN -0.206 nan 8.370 nan 0.000 0.446 217 W N 1.587 123.115 121.300 0.381 0.000 2.209 217 W HA 0.015 4.698 4.660 0.038 0.000 0.344 217 W C 1.552 178.168 176.519 0.162 0.000 1.285 217 W CA -0.429 57.085 57.345 0.283 0.000 1.267 217 W CB -0.118 29.492 29.460 0.250 0.000 1.167 217 W HN 0.448 nan 8.180 nan 0.000 0.574 218 K N 1.380 121.982 120.400 0.337 0.000 2.217 218 K HA 0.173 4.516 4.320 0.039 0.000 0.202 218 K C 1.172 177.869 176.600 0.161 0.000 1.051 218 K CA 1.067 57.467 56.287 0.188 0.000 0.952 218 K CB 0.164 32.737 32.500 0.123 0.000 0.736 218 K HN 0.626 nan 8.250 nan 0.000 0.453 219 G N 0.035 108.944 108.800 0.182 0.000 2.398 219 G HA2 0.133 4.116 3.960 0.039 0.000 0.251 219 G HA3 0.133 4.116 3.960 0.039 0.000 0.251 219 G C -1.866 173.068 174.900 0.057 0.000 1.277 219 G CA -1.036 44.140 45.100 0.127 0.000 0.927 219 G HN -0.033 nan 8.290 nan 0.000 0.477 220 L N 0.777 122.011 121.223 0.018 0.000 2.331 220 L HA 0.593 4.956 4.340 0.039 0.000 0.275 220 L C 0.393 177.256 176.870 -0.013 0.000 1.022 220 L CA -0.868 53.950 54.840 -0.037 0.000 0.812 220 L CB 1.678 43.719 42.059 -0.029 0.000 1.257 220 L HN 0.421 nan 8.230 nan 0.000 0.435 221 L N 3.353 124.570 121.223 -0.010 0.000 2.467 221 L HA 0.228 4.591 4.340 0.039 0.000 0.270 221 L C -1.807 175.086 176.870 0.038 0.000 1.205 221 L CA -1.461 53.392 54.840 0.022 0.000 0.828 221 L CB 0.184 42.270 42.059 0.045 0.000 1.101 221 L HN 0.392 nan 8.230 nan 0.000 0.479 222 P HA -0.000 nan 4.420 nan 0.000 0.276 222 P C 0.371 177.719 177.300 0.079 0.000 1.252 222 P CA -0.422 62.711 63.100 0.054 0.000 0.802 222 P CB 0.598 32.321 31.700 0.038 0.000 1.035 223 F N 1.181 121.097 119.950 -0.058 0.000 2.269 223 F HA -0.150 4.400 4.527 0.038 0.000 0.301 223 F C 2.152 177.913 175.800 -0.065 0.000 1.082 223 F CA 1.586 59.537 58.000 -0.083 0.000 1.360 223 F CB -0.404 38.517 39.000 -0.132 0.000 1.041 223 F HN 0.385 nan 8.300 nan 0.000 0.512 224 E N -0.089 120.063 120.200 -0.080 0.000 2.209 224 E HA -0.229 4.144 4.350 0.039 0.000 0.196 224 E C 1.999 178.490 176.600 -0.181 0.000 0.993 224 E CA 1.553 57.865 56.400 -0.147 0.000 0.819 224 E CB -0.228 29.451 29.700 -0.036 0.000 0.745 224 E HN 0.475 nan 8.360 nan 0.000 0.477 225 M N 0.404 119.923 119.600 -0.135 0.000 2.514 225 M HA 0.038 4.541 4.480 0.039 0.000 0.258 225 M C 0.180 176.393 176.300 -0.146 0.000 1.119 225 M CA 0.068 55.309 55.300 -0.099 0.000 1.111 225 M CB -0.012 32.572 32.600 -0.026 0.000 1.390 225 M HN 0.002 nan 8.290 nan 0.000 0.475 226 N N 2.633 121.180 118.700 -0.256 0.000 2.454 226 N HA 0.084 4.847 4.740 0.039 0.000 0.260 226 N C -2.469 172.852 175.510 -0.315 0.000 1.218 226 N CA -0.740 52.142 53.050 -0.280 0.000 0.904 226 N CB 0.252 38.495 38.487 -0.405 0.000 1.065 226 N HN -0.064 nan 8.380 nan 0.000 0.462 227 P HA -0.043 nan 4.420 nan 0.000 0.262 227 P C -0.568 176.592 177.300 -0.233 0.000 1.182 227 P CA 0.731 63.674 63.100 -0.262 0.000 0.761 227 P CB 0.359 31.824 31.700 -0.393 0.000 0.795 228 K N 0.888 121.228 120.400 -0.100 0.000 2.568 228 K HA 0.795 5.138 4.320 0.039 0.000 0.273 228 K C -1.990 174.711 176.600 0.168 0.000 0.951 228 K CA -1.113 55.185 56.287 0.019 0.000 0.854 228 K CB 1.944 34.457 32.500 0.021 0.000 1.424 228 K HN 0.189 nan 8.250 nan 0.000 0.427 229 V N 1.786 121.874 119.914 0.292 0.000 3.012 229 V HA 0.553 4.696 4.120 0.039 0.000 0.307 229 V C -2.272 173.900 176.094 0.129 0.000 1.166 229 V CA -0.560 61.856 62.300 0.194 0.000 0.974 229 V CB 2.114 34.024 31.823 0.144 0.000 1.040 229 V HN 0.808 nan 8.190 nan 0.000 0.428 230 Y N 5.920 126.086 120.300 -0.225 0.000 2.338 230 Y HA 0.527 5.100 4.550 0.038 0.000 0.333 230 Y C 0.384 176.084 175.900 -0.333 0.000 0.968 230 Y CA -0.951 56.798 58.100 -0.585 0.000 1.123 230 Y CB 1.288 39.137 38.460 -1.019 0.000 1.165 230 Y HN 0.842 nan 8.280 nan 0.000 0.452 231 N N 5.066 123.392 118.700 -0.624 0.000 2.696 231 N HA -0.142 4.621 4.740 0.039 0.000 0.256 231 N C -2.733 172.634 175.510 -0.239 0.000 1.031 231 N CA 0.755 53.525 53.050 -0.467 0.000 0.730 231 N CB -0.880 37.239 38.487 -0.613 0.000 0.894 231 N HN 0.499 nan 8.380 nan 0.000 0.544 232 P HA -0.078 nan 4.420 nan 0.000 0.266 232 P C 1.043 178.273 177.300 -0.116 0.000 1.193 232 P CA 0.112 63.141 63.100 -0.118 0.000 0.770 232 P CB 0.549 32.175 31.700 -0.123 0.000 0.836 233 Q N 1.082 120.824 119.800 -0.097 0.000 2.364 233 Q HA -0.108 4.256 4.340 0.039 0.000 0.207 233 Q C 1.488 177.438 176.000 -0.082 0.000 0.970 233 Q CA 1.600 57.355 55.803 -0.080 0.000 0.888 233 Q CB -0.639 28.062 28.738 -0.061 0.000 0.951 233 Q HN 0.501 nan 8.270 nan 0.000 0.469 234 S N -0.005 115.618 115.700 -0.130 0.000 2.447 234 S HA 0.112 4.605 4.470 0.039 0.000 0.233 234 S C 1.660 176.231 174.600 -0.049 0.000 1.006 234 S CA 0.660 58.769 58.200 -0.151 0.000 0.957 234 S CB -0.295 62.651 63.200 -0.423 0.000 0.773 234 S HN 0.764 nan 8.310 nan 0.000 0.507 235 G N 0.323 109.093 108.800 -0.051 0.000 2.179 235 G HA2 -0.245 3.738 3.960 0.039 0.000 0.260 235 G HA3 -0.245 3.738 3.960 0.039 0.000 0.260 235 G C -0.068 174.915 174.900 0.139 0.000 0.977 235 G CA 0.541 45.662 45.100 0.036 0.000 0.641 235 G HN 1.268 nan 8.290 nan 0.000 0.533 236 Y N -1.873 118.420 120.300 -0.011 0.000 2.638 236 Y HA 0.787 5.360 4.550 0.038 0.000 0.335 236 Y C -0.882 175.032 175.900 0.024 0.000 1.155 236 Y CA -2.353 55.757 58.100 0.016 0.000 1.046 236 Y CB 1.081 39.551 38.460 0.018 0.000 1.303 236 Y HN 0.162 nan 8.280 nan 0.000 0.460 237 I N 2.504 123.226 120.570 0.252 0.000 2.468 237 I HA 0.764 4.957 4.170 0.039 0.000 0.285 237 I C -0.780 175.494 176.117 0.262 0.000 1.039 237 I CA -0.943 60.450 61.300 0.156 0.000 1.074 237 I CB 1.742 39.861 38.000 0.198 0.000 1.228 237 I HN 0.895 nan 8.210 nan 0.000 0.436 238 A N 6.074 129.034 122.820 0.233 0.000 2.386 238 A HA 0.787 5.130 4.320 0.039 0.000 0.311 238 A C -1.078 176.600 177.584 0.157 0.000 1.068 238 A CA -0.594 51.590 52.037 0.245 0.000 0.743 238 A CB 1.861 21.038 19.000 0.294 0.000 1.258 238 A HN 0.714 nan 8.150 nan 0.000 0.429 239 N N 1.043 119.855 118.700 0.187 0.000 2.367 239 N HA 0.285 5.048 4.740 0.039 0.000 0.278 239 N C -2.079 173.632 175.510 0.335 0.000 1.117 239 N CA -0.185 53.007 53.050 0.236 0.000 0.867 239 N CB 1.863 40.546 38.487 0.328 0.000 1.649 239 N HN 0.702 nan 8.380 nan 0.000 0.479 240 W N 3.263 124.656 121.300 0.156 0.000 1.139 240 W HA 0.441 5.119 4.660 0.029 0.000 0.302 240 W C 0.243 176.883 176.519 0.202 0.000 0.847 240 W CA -0.225 57.216 57.345 0.161 0.000 1.982 240 W CB -1.032 28.493 29.460 0.109 0.000 1.803 240 W HN 0.805 nan 8.180 nan 0.000 0.492 241 A N 1.705 124.850 122.820 0.543 0.000 2.945 241 A HA -0.285 4.059 4.320 0.039 0.000 0.251 241 A C 0.580 178.530 177.584 0.609 0.000 1.355 241 A CA 1.541 53.943 52.037 0.608 0.000 0.905 241 A CB -2.326 16.993 19.000 0.531 0.000 1.104 241 A HN 0.628 nan 8.150 nan 0.000 0.733 242 N N -0.018 118.860 118.700 0.297 0.000 2.447 242 N HA 0.492 5.255 4.740 0.039 0.000 0.271 242 N C 0.254 175.262 175.510 -0.837 0.000 1.226 242 N CA 0.253 53.216 53.050 -0.144 0.000 0.980 242 N CB 0.917 39.345 38.487 -0.099 0.000 1.206 242 N HN 0.598 nan 8.380 nan 0.000 0.558 243 S N -0.415 114.291 115.700 -1.658 0.000 2.560 243 S HA 0.101 4.594 4.470 0.039 0.000 0.284 243 S C -1.457 172.713 174.600 -0.717 0.000 1.327 243 S CA -0.987 56.161 58.200 -1.753 0.000 1.055 243 S CB 0.161 62.846 63.200 -0.857 0.000 0.868 243 S HN 0.442 nan 8.310 nan 0.000 0.506 244 P HA 0.015 nan 4.420 nan 0.000 0.219 244 P C -0.095 177.108 177.300 -0.163 0.000 1.150 244 P CA 0.826 63.778 63.100 -0.247 0.000 0.814 244 P CB 0.151 31.563 31.700 -0.480 0.000 0.787 245 Q N -2.058 117.642 119.800 -0.168 0.000 2.594 245 Q HA 0.282 4.646 4.340 0.039 0.000 0.278 245 Q C -1.287 174.717 176.000 0.006 0.000 0.961 245 Q CA -0.967 54.797 55.803 -0.066 0.000 0.844 245 Q CB 1.152 29.841 28.738 -0.082 0.000 1.475 245 Q HN -0.358 nan 8.270 nan 0.000 0.389 246 K N 2.136 122.542 120.400 0.010 0.000 2.484 246 K HA -0.027 4.316 4.320 0.039 0.000 0.280 246 K C -0.674 175.969 176.600 0.072 0.000 1.013 246 K CA 1.610 57.919 56.287 0.037 0.000 1.029 246 K CB 0.175 32.687 32.500 0.020 0.000 0.902 246 K HN 0.651 nan 8.250 nan 0.000 0.481 247 D N 1.380 121.835 120.400 0.091 0.000 3.006 247 D HA -0.274 4.390 4.640 0.039 0.000 0.205 247 D C -0.887 175.480 176.300 0.112 0.000 1.075 247 D CA 0.881 54.934 54.000 0.089 0.000 1.000 247 D CB -1.752 39.084 40.800 0.059 0.000 1.097 247 D HN 0.607 nan 8.370 nan 0.000 0.426 248 Y N 2.327 122.649 120.300 0.035 0.000 2.336 248 Y HA 0.415 4.987 4.550 0.037 0.000 0.335 248 Y C -1.989 174.021 175.900 0.183 0.000 1.046 248 Y CA -1.587 56.536 58.100 0.039 0.000 1.198 248 Y CB 0.996 39.423 38.460 -0.056 0.000 1.182 248 Y HN -0.177 nan 8.280 nan 0.000 0.502 249 P HA 0.327 nan 4.420 nan 0.000 0.285 249 P C -1.062 176.143 177.300 -0.157 0.000 1.259 249 P CA -0.356 62.618 63.100 -0.210 0.000 0.794 249 P CB 1.432 32.983 31.700 -0.249 0.000 0.940 250 A N 2.869 125.617 122.820 -0.120 0.000 2.327 250 A HA 0.299 4.642 4.320 0.039 0.000 0.255 250 A C 0.805 178.171 177.584 -0.364 0.000 1.099 250 A CA -0.236 51.434 52.037 -0.611 0.000 0.801 250 A CB -0.387 18.089 19.000 -0.872 0.000 1.062 250 A HN 0.607 nan 8.150 nan 0.000 0.496 251 S N -0.723 114.701 115.700 -0.461 0.000 2.558 251 S HA -0.077 4.417 4.470 0.039 0.000 0.297 251 S C 0.878 175.346 174.600 -0.221 0.000 1.283 251 S CA 0.700 58.710 58.200 -0.316 0.000 1.044 251 S CB -0.023 62.825 63.200 -0.588 0.000 0.789 251 S HN 0.799 nan 8.310 nan 0.000 0.500 252 D N 3.017 123.352 120.400 -0.109 0.000 2.349 252 D HA 0.040 4.703 4.640 0.039 0.000 0.224 252 D C 0.450 176.713 176.300 -0.063 0.000 1.029 252 D CA 0.112 54.079 54.000 -0.056 0.000 0.879 252 D CB -0.466 40.331 40.800 -0.005 0.000 0.906 252 D HN 0.474 nan 8.370 nan 0.000 0.528 253 L N 1.350 122.490 121.223 -0.138 0.000 2.540 253 L HA 0.019 4.382 4.340 0.039 0.000 0.276 253 L C 1.270 178.013 176.870 -0.212 0.000 1.212 253 L CA -0.621 54.074 54.840 -0.241 0.000 0.893 253 L CB 0.168 42.055 42.059 -0.287 0.000 1.138 253 L HN 0.090 nan 8.230 nan 0.000 0.491 254 F N 1.810 121.654 119.950 -0.177 0.000 2.250 254 F HA -0.105 4.445 4.527 0.038 0.000 0.301 254 F C 1.804 177.507 175.800 -0.161 0.000 1.077 254 F CA 0.887 58.778 58.000 -0.181 0.000 1.348 254 F CB -0.594 38.143 39.000 -0.438 0.000 1.040 254 F HN 0.418 nan 8.300 nan 0.000 0.509 255 A N -0.950 121.571 122.820 -0.498 0.000 2.370 255 A HA 0.267 4.610 4.320 0.039 0.000 0.238 255 A C -0.297 177.197 177.584 -0.151 0.000 1.289 255 A CA -0.193 51.698 52.037 -0.244 0.000 0.885 255 A CB -1.122 17.623 19.000 -0.425 0.000 0.961 255 A HN 0.392 nan 8.150 nan 0.000 0.499 256 F N 0.088 119.875 119.950 -0.272 0.000 2.507 256 F HA 0.697 5.245 4.527 0.036 0.000 0.328 256 F C -0.973 174.663 175.800 -0.273 0.000 1.136 256 F CA -1.147 56.661 58.000 -0.321 0.000 0.930 256 F CB 1.144 39.884 39.000 -0.435 0.000 1.166 256 F HN -0.039 nan 8.300 nan 0.000 0.436 257 L N 4.588 125.540 121.223 -0.452 0.000 2.424 257 L HA 0.424 4.787 4.340 0.039 0.000 0.258 257 L C -1.595 175.136 176.870 -0.232 0.000 0.995 257 L CA -0.800 53.914 54.840 -0.209 0.000 0.821 257 L CB 2.414 44.450 42.059 -0.039 0.000 1.383 257 L HN 0.516 nan 8.230 nan 0.000 0.410 258 W N 2.039 123.340 121.300 0.002 0.000 2.299 258 W HA 0.684 5.365 4.660 0.036 0.000 0.319 258 W C 0.241 176.775 176.519 0.026 0.000 1.008 258 W CA -1.017 56.337 57.345 0.015 0.000 1.384 258 W CB 1.278 30.806 29.460 0.112 0.000 1.220 258 W HN 0.537 nan 8.180 nan 0.000 0.402 259 G N 0.199 109.125 108.800 0.210 0.000 2.975 259 G HA2 0.459 4.442 3.960 0.039 0.000 0.291 259 G HA3 0.459 4.442 3.960 0.039 0.000 0.291 259 G C 0.723 175.688 174.900 0.108 0.000 1.334 259 G CA -0.111 45.080 45.100 0.152 0.000 0.843 259 G HN 0.374 nan 8.290 nan 0.000 0.548 260 G N -0.236 108.651 108.800 0.145 0.000 2.450 260 G HA2 0.268 4.251 3.960 0.039 0.000 0.220 260 G HA3 0.268 4.251 3.960 0.039 0.000 0.220 260 G C 0.949 175.820 174.900 -0.049 0.000 1.130 260 G CA 1.621 46.812 45.100 0.152 0.000 0.760 260 G HN 1.256 nan 8.290 nan 0.000 0.557 261 A N 0.393 123.092 122.820 -0.203 0.000 2.310 261 A HA 0.545 4.888 4.320 0.039 0.000 0.300 261 A C -0.739 176.702 177.584 -0.238 0.000 1.269 261 A CA -0.360 51.369 52.037 -0.513 0.000 0.909 261 A CB 0.399 19.016 19.000 -0.637 0.000 1.144 261 A HN 0.189 nan 8.150 nan 0.000 0.540 262 D N 2.015 122.286 120.400 -0.215 0.000 2.990 262 D HA 0.158 4.821 4.640 0.039 0.000 0.227 262 D C 1.028 177.234 176.300 -0.156 0.000 1.249 262 D CA -0.466 53.448 54.000 -0.143 0.000 0.891 262 D CB 1.361 42.123 40.800 -0.062 0.000 1.647 262 D HN 0.623 nan 8.370 nan 0.000 0.530 263 R N 1.941 122.313 120.500 -0.212 0.000 2.237 263 R HA -0.035 4.328 4.340 0.039 0.000 0.219 263 R C 1.534 177.847 176.300 0.022 0.000 1.080 263 R CA 0.578 56.534 56.100 -0.241 0.000 0.995 263 R CB -0.328 29.569 30.300 -0.670 0.000 0.875 263 R HN 0.204 nan 8.270 nan 0.000 0.462 264 V N 1.841 121.813 119.914 0.098 0.000 2.720 264 V HA -0.194 3.949 4.120 0.039 0.000 0.256 264 V C 1.497 177.658 176.094 0.112 0.000 1.082 264 V CA 2.318 64.755 62.300 0.228 0.000 1.101 264 V CB -0.405 31.523 31.823 0.175 0.000 0.693 264 V HN 0.502 nan 8.190 nan 0.000 0.479 265 T N -0.025 114.545 114.554 0.027 0.000 2.849 265 T HA -0.151 4.222 4.350 0.039 0.000 0.270 265 T C 1.722 176.403 174.700 -0.031 0.000 1.066 265 T CA 1.473 63.563 62.100 -0.015 0.000 1.130 265 T CB -0.241 68.592 68.868 -0.057 0.000 0.864 265 T HN 0.556 nan 8.240 nan 0.000 0.481 266 E N 0.890 121.089 120.200 -0.001 0.000 2.110 266 E HA -0.029 4.344 4.350 0.039 0.000 0.193 266 E C 2.182 178.713 176.600 -0.115 0.000 0.988 266 E CA 0.771 57.150 56.400 -0.035 0.000 0.804 266 E CB -0.314 29.420 29.700 0.057 0.000 0.745 266 E HN 0.549 nan 8.360 nan 0.000 0.458 267 I N 1.456 121.964 120.570 -0.103 0.000 2.233 267 I HA -0.220 3.974 4.170 0.039 0.000 0.243 267 I C 1.920 177.858 176.117 -0.298 0.000 1.093 267 I CA 0.952 62.061 61.300 -0.317 0.000 1.380 267 I CB -0.225 37.601 38.000 -0.291 0.000 1.067 267 I HN -0.077 nan 8.210 nan 0.000 0.413 268 D N 1.008 121.324 120.400 -0.139 0.000 2.123 268 D HA -0.178 4.485 4.640 0.039 0.000 0.196 268 D C 2.311 178.512 176.300 -0.166 0.000 0.992 268 D CA 1.240 55.175 54.000 -0.109 0.000 0.833 268 D CB -0.254 40.562 40.800 0.027 0.000 0.954 268 D HN 0.317 nan 8.370 nan 0.000 0.455 269 R N 0.123 120.533 120.500 -0.149 0.000 2.091 269 R HA -0.058 4.305 4.340 0.039 0.000 0.238 269 R C 2.587 178.767 176.300 -0.200 0.000 1.136 269 R CA 0.717 56.728 56.100 -0.148 0.000 0.959 269 R CB -0.284 29.935 30.300 -0.135 0.000 0.856 269 R HN 0.238 nan 8.270 nan 0.000 0.437 270 L N 0.378 121.440 121.223 -0.269 0.000 2.109 270 L HA -0.118 4.246 4.340 0.039 0.000 0.207 270 L C 2.270 178.933 176.870 -0.344 0.000 1.086 270 L CA 0.901 55.554 54.840 -0.311 0.000 0.760 270 L CB -0.323 41.504 42.059 -0.387 0.000 0.910 270 L HN 0.191 nan 8.230 nan 0.000 0.437 271 L N -0.555 120.408 121.223 -0.433 0.000 2.156 271 L HA -0.135 4.228 4.340 0.039 0.000 0.208 271 L C 2.097 178.749 176.870 -0.362 0.000 1.095 271 L CA 1.139 55.676 54.840 -0.504 0.000 0.770 271 L CB -0.369 41.158 42.059 -0.888 0.000 0.914 271 L HN 0.290 nan 8.230 nan 0.000 0.439 272 E N -0.479 119.561 120.200 -0.267 0.000 2.478 272 E HA -0.144 4.229 4.350 0.039 0.000 0.194 272 E C 1.901 178.432 176.600 -0.116 0.000 1.045 272 E CA -0.053 56.267 56.400 -0.134 0.000 0.868 272 E CB 0.204 29.863 29.700 -0.068 0.000 0.885 272 E HN 0.440 nan 8.360 nan 0.000 0.505 273 Q N 1.375 121.091 119.800 -0.140 0.000 2.061 273 Q HA -0.129 4.234 4.340 0.039 0.000 0.204 273 Q C 0.075 176.019 176.000 -0.093 0.000 0.984 273 Q CA 1.267 57.001 55.803 -0.115 0.000 0.846 273 Q CB 0.309 28.966 28.738 -0.135 0.000 0.902 273 Q HN 0.021 nan 8.270 nan 0.000 0.421 274 K N -0.851 119.490 120.400 -0.098 0.000 2.328 274 K HA 0.268 4.611 4.320 0.039 0.000 0.246 274 K C -2.221 174.340 176.600 -0.066 0.000 0.955 274 K CA -1.979 54.263 56.287 -0.075 0.000 0.817 274 K CB 1.664 34.119 32.500 -0.075 0.000 1.208 274 K HN -0.202 nan 8.250 nan 0.000 0.432 275 P HA -0.129 nan 4.420 nan 0.000 0.216 275 P C -0.413 176.868 177.300 -0.030 0.000 1.153 275 P CA 1.382 64.463 63.100 -0.031 0.000 0.858 275 P CB 0.331 32.017 31.700 -0.023 0.000 0.789 276 R N -1.791 118.688 120.500 -0.035 0.000 2.808 276 R HA 0.632 4.995 4.340 0.039 0.000 0.272 276 R C -1.214 175.061 176.300 -0.041 0.000 0.995 276 R CA -0.969 55.114 56.100 -0.028 0.000 0.917 276 R CB 1.477 31.768 30.300 -0.014 0.000 1.217 276 R HN -0.163 nan 8.270 nan 0.000 0.471 277 L N 0.694 121.897 121.223 -0.033 0.000 2.385 277 L HA 0.418 4.782 4.340 0.039 0.000 0.273 277 L C 0.427 177.292 176.870 -0.008 0.000 0.990 277 L CA -0.562 54.257 54.840 -0.035 0.000 0.821 277 L CB 2.060 44.093 42.059 -0.044 0.000 1.279 277 L HN 0.765 nan 8.230 nan 0.000 0.412 278 T N -0.904 113.642 114.554 -0.013 0.000 2.754 278 T HA 0.463 4.837 4.350 0.039 0.000 0.286 278 T C 1.333 176.037 174.700 0.007 0.000 0.997 278 T CA -0.047 62.050 62.100 -0.005 0.000 0.982 278 T CB 1.142 69.998 68.868 -0.020 0.000 1.027 278 T HN 0.612 nan 8.240 nan 0.000 0.529 279 A N 0.581 123.401 122.820 0.001 0.000 1.940 279 A HA -0.092 4.251 4.320 0.039 0.000 0.219 279 A C 2.027 179.597 177.584 -0.023 0.000 1.176 279 A CA 1.733 53.767 52.037 -0.005 0.000 0.631 279 A CB -1.050 17.922 19.000 -0.047 0.000 0.814 279 A HN 0.887 nan 8.150 nan 0.000 0.446 280 D N -0.545 119.815 120.400 -0.065 0.000 2.144 280 D HA -0.124 4.540 4.640 0.039 0.000 0.200 280 D C 2.201 178.511 176.300 0.016 0.000 0.978 280 D CA 1.373 55.338 54.000 -0.058 0.000 0.833 280 D CB -0.382 40.360 40.800 -0.096 0.000 0.961 280 D HN 0.630 nan 8.370 nan 0.000 0.470 281 Q N 0.303 120.098 119.800 -0.007 0.000 2.079 281 Q HA -0.044 4.319 4.340 0.039 0.000 0.200 281 Q C 2.219 178.219 176.000 -0.001 0.000 0.974 281 Q CA 1.393 57.179 55.803 -0.028 0.000 0.840 281 Q CB -0.098 28.608 28.738 -0.054 0.000 0.898 281 Q HN 0.211 nan 8.270 nan 0.000 0.430 282 A N 0.785 123.646 122.820 0.068 0.000 1.902 282 A HA -0.201 4.142 4.320 0.039 0.000 0.217 282 A C 1.754 179.529 177.584 0.318 0.000 1.181 282 A CA 1.048 53.203 52.037 0.196 0.000 0.623 282 A CB -1.068 18.072 19.000 0.232 0.000 0.818 282 A HN 0.699 nan 8.150 nan 0.000 0.443 283 W N 1.108 122.424 121.300 0.027 0.000 2.388 283 W HA -0.145 4.540 4.660 0.042 0.000 0.294 283 W C 0.568 177.070 176.519 -0.029 0.000 1.212 283 W CA 1.822 59.159 57.345 -0.012 0.000 1.271 283 W CB -0.192 29.181 29.460 -0.146 0.000 1.126 283 W HN 0.383 nan 8.180 nan 0.000 0.535 284 D N 0.384 120.800 120.400 0.027 0.000 2.350 284 D HA -0.124 4.539 4.640 0.039 0.000 0.216 284 D C 2.209 178.351 176.300 -0.263 0.000 0.968 284 D CA 0.794 54.705 54.000 -0.148 0.000 0.894 284 D CB -0.276 40.458 40.800 -0.109 0.000 0.909 284 D HN 0.043 nan 8.370 nan 0.000 0.520 285 V N 0.914 120.683 119.914 -0.242 0.000 2.490 285 V HA -0.218 3.925 4.120 0.039 0.000 0.250 285 V C 2.385 178.268 176.094 -0.351 0.000 1.061 285 V CA 0.929 62.974 62.300 -0.426 0.000 1.064 285 V CB -0.308 31.016 31.823 -0.832 0.000 0.670 285 V HN 0.222 nan 8.190 nan 0.000 0.461 286 I N -0.076 120.373 120.570 -0.200 0.000 2.142 286 I HA -0.282 3.911 4.170 0.039 0.000 0.240 286 I C 2.737 178.646 176.117 -0.347 0.000 1.078 286 I CA 2.078 63.237 61.300 -0.234 0.000 1.343 286 I CB -0.541 37.175 38.000 -0.473 0.000 1.046 286 I HN 0.209 nan 8.210 nan 0.000 0.405 287 R N 0.641 120.753 120.500 -0.647 0.000 2.083 287 R HA -0.224 4.140 4.340 0.039 0.000 0.237 287 R C 2.408 178.417 176.300 -0.485 0.000 1.137 287 R CA 1.638 57.121 56.100 -1.028 0.000 0.951 287 R CB -0.089 29.457 30.300 -1.257 0.000 0.851 287 R HN 0.349 nan 8.270 nan 0.000 0.434 288 Q N -0.170 119.402 119.800 -0.380 0.000 2.046 288 Q HA -0.106 4.257 4.340 0.039 0.000 0.200 288 Q C 2.260 178.140 176.000 -0.201 0.000 0.975 288 Q CA 2.267 57.909 55.803 -0.269 0.000 0.836 288 Q CB -0.699 27.877 28.738 -0.270 0.000 0.896 288 Q HN 0.597 nan 8.270 nan 0.000 0.428 289 T N -0.773 113.646 114.554 -0.224 0.000 2.833 289 T HA -0.133 4.240 4.350 0.039 0.000 0.269 289 T C 2.051 176.775 174.700 0.039 0.000 1.054 289 T CA 1.675 63.708 62.100 -0.112 0.000 1.135 289 T CB -0.427 68.259 68.868 -0.303 0.000 0.869 289 T HN 0.318 nan 8.240 nan 0.000 0.466 290 S N 1.508 117.200 115.700 -0.013 0.000 2.447 290 S HA -0.005 4.489 4.470 0.039 0.000 0.233 290 S C 1.988 176.647 174.600 0.099 0.000 1.006 290 S CA 0.277 58.526 58.200 0.082 0.000 0.957 290 S CB -0.420 62.846 63.200 0.109 0.000 0.773 290 S HN 0.618 nan 8.310 nan 0.000 0.507 291 R N 0.080 120.602 120.500 0.037 0.000 2.397 291 R HA 0.312 4.675 4.340 0.039 0.000 0.241 291 R C 0.087 176.364 176.300 -0.039 0.000 0.914 291 R CA -0.119 55.997 56.100 0.026 0.000 1.071 291 R CB 0.184 30.479 30.300 -0.009 0.000 1.116 291 R HN 0.366 nan 8.270 nan 0.000 0.524 292 Q N 2.050 121.834 119.800 -0.026 0.000 2.314 292 Q HA 0.008 4.371 4.340 0.039 0.000 0.257 292 Q C -0.755 175.203 176.000 -0.069 0.000 0.975 292 Q CA -0.054 55.692 55.803 -0.095 0.000 0.933 292 Q CB 0.834 29.531 28.738 -0.068 0.000 1.195 292 Q HN -0.011 nan 8.270 nan 0.000 0.426 293 D N 4.254 124.564 120.400 -0.149 0.000 2.450 293 D HA -0.041 4.623 4.640 0.039 0.000 0.247 293 D C 0.259 176.518 176.300 -0.068 0.000 1.162 293 D CA 0.233 54.205 54.000 -0.046 0.000 0.879 293 D CB 0.860 41.661 40.800 0.002 0.000 1.163 293 D HN 0.765 nan 8.370 nan 0.000 0.472 294 L N 3.600 124.795 121.223 -0.048 0.000 2.509 294 L HA 0.021 4.384 4.340 0.039 0.000 0.222 294 L C 1.866 178.709 176.870 -0.047 0.000 1.123 294 L CA 0.089 54.873 54.840 -0.093 0.000 0.856 294 L CB -0.161 41.796 42.059 -0.170 0.000 0.985 294 L HN 0.380 nan 8.230 nan 0.000 0.456 295 N N -0.142 118.609 118.700 0.084 0.000 2.388 295 N HA -0.021 4.742 4.740 0.039 0.000 0.176 295 N C 1.796 177.441 175.510 0.224 0.000 1.062 295 N CA 0.357 53.552 53.050 0.242 0.000 0.895 295 N CB 0.415 39.199 38.487 0.494 0.000 1.018 295 N HN 0.163 nan 8.380 nan 0.000 0.456 296 L N 2.406 123.710 121.223 0.135 0.000 1.990 296 L HA -0.134 4.230 4.340 0.039 0.000 0.213 296 L C 2.487 179.363 176.870 0.011 0.000 1.072 296 L CA 1.729 56.621 54.840 0.087 0.000 0.755 296 L CB -0.455 41.577 42.059 -0.045 0.000 0.889 296 L HN 0.025 nan 8.230 nan 0.000 0.432 297 R N -0.738 119.721 120.500 -0.070 0.000 2.096 297 R HA -0.151 4.212 4.340 0.039 0.000 0.235 297 R C 2.229 178.460 176.300 -0.115 0.000 1.127 297 R CA 1.776 57.818 56.100 -0.096 0.000 0.968 297 R CB -0.337 29.886 30.300 -0.129 0.000 0.861 297 R HN 0.490 nan 8.270 nan 0.000 0.440 298 L N -0.665 120.424 121.223 -0.224 0.000 2.056 298 L HA -0.098 4.265 4.340 0.039 0.000 0.207 298 L C 1.634 178.282 176.870 -0.370 0.000 1.078 298 L CA 1.222 55.788 54.840 -0.455 0.000 0.749 298 L CB -0.239 41.236 42.059 -0.973 0.000 0.901 298 L HN 0.172 nan 8.230 nan 0.000 0.433 299 F N -1.944 118.107 119.950 0.169 0.000 2.717 299 F HA 0.087 4.636 4.527 0.036 0.000 0.297 299 F C 1.816 177.612 175.800 -0.007 0.000 1.113 299 F CA -0.264 57.828 58.000 0.153 0.000 1.319 299 F CB -0.237 38.906 39.000 0.238 0.000 1.097 299 F HN -0.141 nan 8.300 nan 0.000 0.595 300 L N 2.150 123.435 121.223 0.103 0.000 2.012 300 L HA -0.073 4.290 4.340 0.039 0.000 0.210 300 L C -0.728 176.151 176.870 0.015 0.000 1.073 300 L CA 2.371 57.223 54.840 0.020 0.000 0.748 300 L CB -1.702 40.365 42.059 0.013 0.000 0.891 300 L HN -0.099 nan 8.230 nan 0.000 0.431 301 P HA -0.111 nan 4.420 nan 0.000 0.215 301 P C 1.643 178.966 177.300 0.039 0.000 1.153 301 P CA 1.791 64.906 63.100 0.025 0.000 0.853 301 P CB -0.184 31.532 31.700 0.026 0.000 0.788 302 T N -0.275 114.332 114.554 0.089 0.000 2.746 302 T HA -0.095 4.278 4.350 0.039 0.000 0.267 302 T C 1.744 176.482 174.700 0.064 0.000 1.039 302 T CA 1.114 63.286 62.100 0.120 0.000 1.142 302 T CB -0.889 68.150 68.868 0.285 0.000 0.866 302 T HN 0.053 nan 8.240 nan 0.000 0.444 303 L N 0.499 121.710 121.223 -0.020 0.000 2.093 303 L HA -0.104 4.259 4.340 0.039 0.000 0.208 303 L C 2.862 179.692 176.870 -0.066 0.000 1.085 303 L CA 1.297 56.062 54.840 -0.125 0.000 0.755 303 L CB -0.475 41.407 42.059 -0.294 0.000 0.904 303 L HN 0.294 nan 8.230 nan 0.000 0.435 304 Q N -0.412 119.363 119.800 -0.042 0.000 2.079 304 Q HA -0.155 4.208 4.340 0.039 0.000 0.200 304 Q C 2.459 178.448 176.000 -0.018 0.000 0.974 304 Q CA 1.529 57.314 55.803 -0.030 0.000 0.840 304 Q CB -0.265 28.459 28.738 -0.023 0.000 0.898 304 Q HN 0.545 nan 8.270 nan 0.000 0.430 305 A N 1.086 123.902 122.820 -0.006 0.000 1.902 305 A HA -0.115 4.228 4.320 0.039 0.000 0.217 305 A C 2.276 179.860 177.584 0.000 0.000 1.181 305 A CA 1.589 53.623 52.037 -0.004 0.000 0.623 305 A CB -0.776 18.225 19.000 0.001 0.000 0.818 305 A HN 0.393 nan 8.150 nan 0.000 0.443 306 A N -0.528 122.299 122.820 0.012 0.000 1.969 306 A HA -0.027 4.316 4.320 0.039 0.000 0.218 306 A C 2.188 179.778 177.584 0.010 0.000 1.169 306 A CA 2.189 54.240 52.037 0.025 0.000 0.635 306 A CB -0.909 18.130 19.000 0.065 0.000 0.810 306 A HN 0.771 nan 8.150 nan 0.000 0.445 307 T N -2.625 111.925 114.554 -0.007 0.000 3.069 307 T HA 0.082 4.455 4.350 0.039 0.000 0.252 307 T C 1.649 176.334 174.700 -0.025 0.000 1.053 307 T CA 0.863 62.951 62.100 -0.020 0.000 0.964 307 T CB -0.237 68.609 68.868 -0.038 0.000 1.005 307 T HN 0.534 nan 8.240 nan 0.000 0.532 308 S N 1.476 117.165 115.700 -0.020 0.000 2.399 308 S HA 0.047 4.540 4.470 0.039 0.000 0.231 308 S C 2.049 176.636 174.600 -0.021 0.000 1.022 308 S CA 0.903 59.090 58.200 -0.021 0.000 0.983 308 S CB -0.975 62.215 63.200 -0.018 0.000 0.803 308 S HN 0.621 nan 8.310 nan 0.000 0.480 309 G N 0.749 109.538 108.800 -0.018 0.000 3.337 309 G HA2 0.471 4.454 3.960 0.039 0.000 0.246 309 G HA3 0.471 4.454 3.960 0.039 0.000 0.246 309 G C 0.191 175.079 174.900 -0.021 0.000 1.131 309 G CA -0.530 44.560 45.100 -0.018 0.000 0.773 309 G HN 0.403 nan 8.290 nan 0.000 0.544 310 L N 1.444 122.652 121.223 -0.026 0.000 2.439 310 L HA 0.346 4.709 4.340 0.039 0.000 0.261 310 L C 1.342 178.188 176.870 -0.040 0.000 1.153 310 L CA -0.736 54.084 54.840 -0.033 0.000 0.808 310 L CB 0.969 43.005 42.059 -0.040 0.000 1.126 310 L HN 0.143 nan 8.230 nan 0.000 0.460 311 T N -2.261 112.268 114.554 -0.042 0.000 2.813 311 T HA -0.018 4.355 4.350 0.039 0.000 0.297 311 T C 0.750 175.414 174.700 -0.060 0.000 1.036 311 T CA -0.490 61.583 62.100 -0.045 0.000 1.044 311 T CB 1.225 70.069 68.868 -0.040 0.000 0.993 311 T HN 0.651 nan 8.240 nan 0.000 0.535 312 Q N 0.813 120.580 119.800 -0.056 0.000 2.170 312 Q HA -0.146 4.217 4.340 0.039 0.000 0.203 312 Q C 2.076 178.024 176.000 -0.086 0.000 0.976 312 Q CA 2.211 57.974 55.803 -0.066 0.000 0.858 312 Q CB -0.594 28.111 28.738 -0.054 0.000 0.907 312 Q HN 0.925 nan 8.270 nan 0.000 0.433 313 S N -0.250 115.402 115.700 -0.081 0.000 2.603 313 S HA -0.001 4.492 4.470 0.039 0.000 0.220 313 S C 0.443 174.960 174.600 -0.138 0.000 0.967 313 S CA -0.188 57.954 58.200 -0.097 0.000 0.920 313 S CB 0.060 63.221 63.200 -0.065 0.000 0.773 313 S HN 0.214 nan 8.310 nan 0.000 0.529 314 D N 3.259 123.576 120.400 -0.138 0.000 2.343 314 D HA 0.176 4.839 4.640 0.039 0.000 0.255 314 D C -1.465 174.669 176.300 -0.277 0.000 1.187 314 D CA -1.943 51.957 54.000 -0.168 0.000 0.875 314 D CB 1.720 42.454 40.800 -0.111 0.000 1.136 314 D HN 0.074 nan 8.370 nan 0.000 0.469 315 P HA -0.092 nan 4.420 nan 0.000 0.218 315 P C 1.126 178.143 177.300 -0.473 0.000 1.149 315 P CA 0.858 63.485 63.100 -0.788 0.000 0.817 315 P CB 0.421 31.138 31.700 -1.637 0.000 0.785 316 R N -0.162 120.185 120.500 -0.254 0.000 2.096 316 R HA -0.063 4.300 4.340 0.039 0.000 0.235 316 R C 2.692 178.931 176.300 -0.102 0.000 1.127 316 R CA 1.191 57.235 56.100 -0.093 0.000 0.968 316 R CB -0.562 29.725 30.300 -0.021 0.000 0.861 316 R HN 0.131 nan 8.270 nan 0.000 0.440 317 R N 0.606 121.031 120.500 -0.124 0.000 2.075 317 R HA -0.106 4.257 4.340 0.039 0.000 0.232 317 R C 1.786 178.008 176.300 -0.130 0.000 1.126 317 R CA 1.251 57.286 56.100 -0.108 0.000 0.963 317 R CB 0.149 30.391 30.300 -0.097 0.000 0.858 317 R HN 0.138 nan 8.270 nan 0.000 0.435 318 Q N 0.407 120.095 119.800 -0.187 0.000 2.435 318 Q HA -0.043 4.321 4.340 0.039 0.000 0.207 318 Q C 2.067 177.966 176.000 -0.168 0.000 0.956 318 Q CA 0.654 56.343 55.803 -0.190 0.000 0.917 318 Q CB 0.145 28.735 28.738 -0.247 0.000 0.997 318 Q HN 0.442 nan 8.270 nan 0.000 0.497 319 L N -0.618 120.524 121.223 -0.135 0.000 2.072 319 L HA -0.128 4.235 4.340 0.039 0.000 0.205 319 L C 2.244 179.076 176.870 -0.064 0.000 1.079 319 L CA 0.733 55.544 54.840 -0.050 0.000 0.752 319 L CB -0.394 41.696 42.059 0.052 0.000 0.906 319 L HN 0.009 nan 8.230 nan 0.000 0.436 320 V N -0.441 119.425 119.914 -0.080 0.000 2.358 320 V HA -0.207 3.936 4.120 0.039 0.000 0.246 320 V C 2.458 178.516 176.094 -0.059 0.000 1.047 320 V CA 1.470 63.722 62.300 -0.079 0.000 1.035 320 V CB -0.497 31.270 31.823 -0.093 0.000 0.658 320 V HN 0.430 nan 8.190 nan 0.000 0.452 321 E N 0.173 120.331 120.200 -0.070 0.000 2.153 321 E HA -0.184 4.190 4.350 0.039 0.000 0.194 321 E C 2.283 178.852 176.600 -0.053 0.000 0.988 321 E CA 1.796 58.160 56.400 -0.060 0.000 0.811 321 E CB -0.508 29.146 29.700 -0.075 0.000 0.746 321 E HN 0.597 nan 8.360 nan 0.000 0.466 322 T N 2.096 116.605 114.554 -0.075 0.000 2.708 322 T HA -0.104 4.269 4.350 0.039 0.000 0.266 322 T C 2.148 176.837 174.700 -0.017 0.000 1.037 322 T CA 0.872 62.922 62.100 -0.084 0.000 1.146 322 T CB -0.218 68.564 68.868 -0.143 0.000 0.865 322 T HN 0.105 nan 8.240 nan 0.000 0.435 323 L N 0.647 121.881 121.223 0.018 0.000 2.093 323 L HA -0.090 4.273 4.340 0.039 0.000 0.208 323 L C 2.888 179.844 176.870 0.144 0.000 1.085 323 L CA 1.119 56.040 54.840 0.135 0.000 0.755 323 L CB -1.125 40.994 42.059 0.100 0.000 0.904 323 L HN 0.259 nan 8.230 nan 0.000 0.435 324 T N -0.567 114.021 114.554 0.056 0.000 2.833 324 T HA -0.136 4.237 4.350 0.039 0.000 0.269 324 T C 1.914 176.645 174.700 0.053 0.000 1.054 324 T CA 1.072 63.194 62.100 0.037 0.000 1.135 324 T CB -0.156 68.712 68.868 0.000 0.000 0.869 324 T HN 0.300 nan 8.240 nan 0.000 0.466 325 R N -0.888 119.651 120.500 0.066 0.000 2.307 325 R HA 0.048 4.412 4.340 0.039 0.000 0.199 325 R C 0.182 176.576 176.300 0.156 0.000 1.000 325 R CA 0.123 56.266 56.100 0.071 0.000 1.023 325 R CB 0.122 30.443 30.300 0.035 0.000 0.908 325 R HN 0.318 nan 8.270 nan 0.000 0.473 326 W N 2.087 123.358 121.300 -0.048 0.000 2.496 326 W HA 0.112 4.791 4.660 0.032 0.000 0.327 326 W C 0.114 176.603 176.519 -0.050 0.000 1.086 326 W CA -1.686 55.630 57.345 -0.049 0.000 1.222 326 W CB 1.079 30.510 29.460 -0.048 0.000 1.304 326 W HN 0.028 nan 8.180 nan 0.000 0.547 327 D N 1.695 121.901 120.400 -0.324 0.000 2.339 327 D HA 0.143 4.806 4.640 0.039 0.000 0.217 327 D C 1.571 177.361 176.300 -0.849 0.000 1.050 327 D CA 0.521 54.247 54.000 -0.456 0.000 0.856 327 D CB -0.206 40.427 40.800 -0.278 0.000 0.922 327 D HN 0.768 nan 8.370 nan 0.000 0.518 328 G N 0.256 107.907 108.800 -1.915 0.000 2.179 328 G HA2 -0.242 3.741 3.960 0.039 0.000 0.260 328 G HA3 -0.242 3.741 3.960 0.039 0.000 0.260 328 G C 0.016 174.208 174.900 -1.180 0.000 0.977 328 G CA 0.148 43.954 45.100 -2.157 0.000 0.641 328 G HN 0.364 nan 8.290 nan 0.000 0.533 329 I N 1.619 121.758 120.570 -0.719 0.000 2.352 329 I HA 0.217 4.411 4.170 0.039 0.000 0.290 329 I C 0.138 176.263 176.117 0.014 0.000 1.036 329 I CA -0.771 60.378 61.300 -0.252 0.000 1.336 329 I CB 0.544 38.442 38.000 -0.169 0.000 1.407 329 I HN 0.028 nan 8.210 nan 0.000 0.497 330 N N 7.571 126.236 118.700 -0.058 0.000 2.499 330 N HA 0.517 5.280 4.740 0.039 0.000 0.281 330 N C -0.643 174.845 175.510 -0.037 0.000 1.098 330 N CA -0.240 52.682 53.050 -0.215 0.000 0.979 330 N CB 1.963 39.850 38.487 -1.000 0.000 1.121 330 N HN 0.425 nan 8.380 nan 0.000 0.466 331 L N 2.072 123.354 121.223 0.097 0.000 2.431 331 L HA 0.460 4.823 4.340 0.039 0.000 0.266 331 L C -0.098 177.012 176.870 0.400 0.000 0.978 331 L CA -0.782 54.200 54.840 0.236 0.000 0.822 331 L CB 2.141 44.296 42.059 0.159 0.000 1.310 331 L HN 0.217 nan 8.230 nan 0.000 0.409 332 L N 2.576 124.022 121.223 0.371 0.000 2.426 332 L HA 0.184 4.548 4.340 0.039 0.000 0.271 332 L C 0.548 177.524 176.870 0.177 0.000 1.169 332 L CA -0.260 54.749 54.840 0.282 0.000 0.836 332 L CB 0.239 42.402 42.059 0.173 0.000 1.112 332 L HN 0.617 nan 8.230 nan 0.000 0.465 333 N N 1.244 120.028 118.700 0.139 0.000 2.288 333 N HA -0.036 4.727 4.740 0.039 0.000 0.237 333 N C 0.499 176.050 175.510 0.068 0.000 1.311 333 N CA -0.296 52.808 53.050 0.090 0.000 0.909 333 N CB 0.482 39.011 38.487 0.069 0.000 1.167 333 N HN 0.497 nan 8.380 nan 0.000 0.476 334 D N -0.086 120.345 120.400 0.053 0.000 2.264 334 D HA -0.137 4.526 4.640 0.039 0.000 0.208 334 D C 0.991 177.310 176.300 0.032 0.000 0.966 334 D CA 0.798 54.823 54.000 0.042 0.000 0.864 334 D CB -0.204 40.618 40.800 0.036 0.000 0.933 334 D HN 0.592 nan 8.370 nan 0.000 0.499 335 D N -0.043 120.373 120.400 0.027 0.000 2.264 335 D HA -0.058 4.605 4.640 0.039 0.000 0.208 335 D C 1.596 177.901 176.300 0.008 0.000 0.966 335 D CA 1.120 55.129 54.000 0.014 0.000 0.864 335 D CB -0.670 40.136 40.800 0.009 0.000 0.933 335 D HN 0.177 nan 8.370 nan 0.000 0.499 336 G N 0.110 108.918 108.800 0.012 0.000 2.176 336 G HA2 -0.298 3.685 3.960 0.039 0.000 0.252 336 G HA3 -0.298 3.685 3.960 0.039 0.000 0.252 336 G C 0.954 175.836 174.900 -0.030 0.000 1.024 336 G CA 0.664 45.768 45.100 0.006 0.000 0.755 336 G HN 0.379 nan 8.290 nan 0.000 0.507 337 K N -1.074 119.295 120.400 -0.052 0.000 2.556 337 K HA 0.190 4.533 4.320 0.039 0.000 0.201 337 K C 1.216 177.721 176.600 -0.159 0.000 1.423 337 K CA 1.489 57.720 56.287 -0.094 0.000 1.010 337 K CB 0.247 32.710 32.500 -0.061 0.000 1.409 337 K HN 0.803 nan 8.250 nan 0.000 0.538 338 T N -1.946 112.547 114.554 -0.101 0.000 2.924 338 T HA 0.530 4.903 4.350 0.039 0.000 0.291 338 T C -0.537 174.155 174.700 -0.013 0.000 1.045 338 T CA -0.758 61.282 62.100 -0.100 0.000 1.015 338 T CB 1.684 70.544 68.868 -0.014 0.000 1.103 338 T HN -0.054 nan 8.240 nan 0.000 0.496 339 W N 1.349 122.663 121.300 0.024 0.000 2.313 339 W HA 0.358 5.036 4.660 0.031 0.000 0.328 339 W C 1.597 178.111 176.519 -0.008 0.000 1.197 339 W CA -1.035 56.326 57.345 0.028 0.000 1.235 339 W CB 0.828 30.311 29.460 0.039 0.000 1.158 339 W HN 0.929 nan 8.180 nan 0.000 0.578 340 Q N 0.603 120.556 119.800 0.255 0.000 2.170 340 Q HA -0.160 4.203 4.340 0.039 0.000 0.203 340 Q C 0.345 176.347 176.000 0.003 0.000 0.976 340 Q CA 1.125 56.991 55.803 0.106 0.000 0.858 340 Q CB 0.228 29.025 28.738 0.098 0.000 0.907 340 Q HN 0.283 nan 8.270 nan 0.000 0.433 341 Q N -0.475 119.272 119.800 -0.089 0.000 2.348 341 Q HA 0.239 4.602 4.340 0.039 0.000 0.271 341 Q C -2.083 173.716 176.000 -0.336 0.000 1.067 341 Q CA -2.043 53.553 55.803 -0.346 0.000 0.839 341 Q CB 1.309 29.563 28.738 -0.808 0.000 1.354 341 Q HN -0.020 nan 8.270 nan 0.000 0.447 342 P HA 0.099 nan 4.420 nan 0.000 0.268 342 P C 0.784 177.948 177.300 -0.226 0.000 1.329 342 P CA 0.198 63.206 63.100 -0.153 0.000 0.899 342 P CB 0.281 32.012 31.700 0.052 0.000 1.378 343 G N 0.912 109.329 108.800 -0.638 0.000 2.422 343 G HA2 -0.221 3.763 3.960 0.039 0.000 0.218 343 G HA3 -0.221 3.763 3.960 0.039 0.000 0.218 343 G C 1.602 176.459 174.900 -0.071 0.000 1.146 343 G CA 0.662 45.467 45.100 -0.492 0.000 0.769 343 G HN 0.222 nan 8.290 nan 0.000 0.547 344 S N 0.977 116.659 115.700 -0.030 0.000 2.382 344 S HA 0.011 4.504 4.470 0.039 0.000 0.228 344 S C 2.776 177.312 174.600 -0.106 0.000 1.027 344 S CA 1.123 59.387 58.200 0.107 0.000 0.991 344 S CB -0.316 63.019 63.200 0.226 0.000 0.823 344 S HN 0.583 nan 8.310 nan 0.000 0.469 345 A N 1.467 124.281 122.820 -0.009 0.000 1.898 345 A HA -0.019 4.324 4.320 0.039 0.000 0.216 345 A C 2.053 179.643 177.584 0.010 0.000 1.181 345 A CA 1.090 53.115 52.037 -0.019 0.000 0.620 345 A CB -0.687 18.338 19.000 0.042 0.000 0.819 345 A HN 0.474 nan 8.150 nan 0.000 0.442 346 I N -0.391 120.221 120.570 0.071 0.000 2.163 346 I HA -0.286 3.908 4.170 0.039 0.000 0.243 346 I C 2.409 178.617 176.117 0.151 0.000 1.085 346 I CA 1.258 62.644 61.300 0.143 0.000 1.347 346 I CB -0.369 37.713 38.000 0.136 0.000 1.044 346 I HN 0.294 nan 8.210 nan 0.000 0.408 347 L N 0.446 121.740 121.223 0.119 0.000 2.046 347 L HA -0.252 4.112 4.340 0.039 0.000 0.208 347 L C 2.438 179.403 176.870 0.158 0.000 1.077 347 L CA 1.510 56.478 54.840 0.214 0.000 0.747 347 L CB -0.771 41.470 42.059 0.303 0.000 0.896 347 L HN 0.348 nan 8.230 nan 0.000 0.432 348 N N 0.172 118.738 118.700 -0.224 0.000 2.058 348 N HA -0.163 4.600 4.740 0.039 0.000 0.191 348 N C 1.718 177.234 175.510 0.011 0.000 1.037 348 N CA 1.756 54.648 53.050 -0.263 0.000 0.848 348 N CB -0.303 37.834 38.487 -0.582 0.000 1.021 348 N HN 0.055 nan 8.380 nan 0.000 0.422 349 V N -0.409 119.530 119.914 0.042 0.000 2.295 349 V HA -0.193 3.951 4.120 0.039 0.000 0.246 349 V C 2.033 178.205 176.094 0.129 0.000 1.049 349 V CA 1.903 64.252 62.300 0.082 0.000 1.024 349 V CB -0.898 30.980 31.823 0.090 0.000 0.648 349 V HN 0.491 nan 8.190 nan 0.000 0.447 350 W N 0.372 121.684 121.300 0.020 0.000 2.355 350 W HA -0.182 4.499 4.660 0.035 0.000 0.309 350 W C 2.166 178.675 176.519 -0.018 0.000 1.206 350 W CA 1.743 59.100 57.345 0.021 0.000 1.284 350 W CB -0.324 29.160 29.460 0.040 0.000 1.145 350 W HN 0.208 nan 8.180 nan 0.000 0.502 351 L N 0.633 121.877 121.223 0.035 0.000 2.056 351 L HA -0.136 4.227 4.340 0.039 0.000 0.207 351 L C 2.330 179.058 176.870 -0.236 0.000 1.078 351 L CA 2.713 57.399 54.840 -0.256 0.000 0.749 351 L CB -1.348 40.749 42.059 0.064 0.000 0.901 351 L HN -0.063 nan 8.230 nan 0.000 0.433 352 T N -1.442 113.065 114.554 -0.080 0.000 2.720 352 T HA -0.205 4.168 4.350 0.039 0.000 0.268 352 T C 2.088 176.712 174.700 -0.127 0.000 1.037 352 T CA 1.647 63.712 62.100 -0.060 0.000 1.144 352 T CB -0.387 68.479 68.868 -0.002 0.000 0.864 352 T HN 0.469 nan 8.240 nan 0.000 0.444 353 S N 0.453 116.053 115.700 -0.167 0.000 2.356 353 S HA -0.096 4.397 4.470 0.039 0.000 0.223 353 S C 2.165 176.593 174.600 -0.287 0.000 1.032 353 S CA 0.958 59.047 58.200 -0.185 0.000 1.005 353 S CB -0.339 62.772 63.200 -0.147 0.000 0.867 353 S HN 0.209 nan 8.310 nan 0.000 0.449 354 M N 0.994 120.287 119.600 -0.511 0.000 2.108 354 M HA -0.041 4.463 4.480 0.039 0.000 0.261 354 M C 2.174 178.256 176.300 -0.365 0.000 1.066 354 M CA 1.362 56.329 55.300 -0.554 0.000 1.107 354 M CB -1.518 30.511 32.600 -0.953 0.000 1.356 354 M HN 0.376 nan 8.290 nan 0.000 0.406 355 L N -0.526 120.528 121.223 -0.283 0.000 2.093 355 L HA -0.212 4.152 4.340 0.039 0.000 0.208 355 L C 2.560 179.354 176.870 -0.126 0.000 1.085 355 L CA 1.154 55.897 54.840 -0.161 0.000 0.755 355 L CB -0.665 41.351 42.059 -0.072 0.000 0.904 355 L HN 0.317 nan 8.230 nan 0.000 0.435 356 K N 0.517 120.846 120.400 -0.119 0.000 2.097 356 K HA -0.167 4.177 4.320 0.039 0.000 0.206 356 K C 2.190 178.724 176.600 -0.111 0.000 1.049 356 K CA 1.322 57.556 56.287 -0.088 0.000 0.933 356 K CB 0.081 32.536 32.500 -0.075 0.000 0.717 356 K HN 0.202 nan 8.250 nan 0.000 0.442 357 R N -0.388 120.021 120.500 -0.152 0.000 2.240 357 R HA -0.014 4.349 4.340 0.039 0.000 0.203 357 R C 1.784 177.953 176.300 -0.217 0.000 1.011 357 R CA 1.417 57.423 56.100 -0.157 0.000 1.007 357 R CB 0.248 30.452 30.300 -0.160 0.000 0.911 357 R HN 0.445 nan 8.270 nan 0.000 0.468 358 T N -3.375 111.017 114.554 -0.269 0.000 3.409 358 T HA 0.082 4.456 4.350 0.039 0.000 0.188 358 T C 1.784 176.342 174.700 -0.237 0.000 0.929 358 T CA 0.076 61.958 62.100 -0.363 0.000 1.184 358 T CB -0.606 67.905 68.868 -0.595 0.000 1.570 358 T HN -0.159 nan 8.240 nan 0.000 0.367 359 V N 2.273 122.074 119.914 -0.189 0.000 2.295 359 V HA -0.119 4.024 4.120 0.039 0.000 0.246 359 V C 2.973 179.012 176.094 -0.092 0.000 1.049 359 V CA 1.679 63.893 62.300 -0.143 0.000 1.024 359 V CB -1.088 30.677 31.823 -0.097 0.000 0.648 359 V HN 0.449 nan 8.190 nan 0.000 0.447 360 V N 0.583 120.478 119.914 -0.032 0.000 2.332 360 V HA -0.282 3.861 4.120 0.039 0.000 0.248 360 V C 2.710 178.784 176.094 -0.034 0.000 1.055 360 V CA 2.183 64.489 62.300 0.010 0.000 1.038 360 V CB -1.165 30.662 31.823 0.007 0.000 0.651 360 V HN 0.576 nan 8.190 nan 0.000 0.450 361 A N -0.489 122.290 122.820 -0.069 0.000 2.067 361 A HA 0.096 4.439 4.320 0.039 0.000 0.219 361 A C 2.209 179.753 177.584 -0.067 0.000 1.158 361 A CA 1.568 53.565 52.037 -0.067 0.000 0.661 361 A CB -0.431 18.520 19.000 -0.082 0.000 0.801 361 A HN 0.580 nan 8.150 nan 0.000 0.452 362 A N -0.968 121.801 122.820 -0.085 0.000 2.178 362 A HA 0.456 4.799 4.320 0.039 0.000 0.211 362 A C 0.610 178.147 177.584 -0.078 0.000 1.157 362 A CA 0.340 52.327 52.037 -0.084 0.000 0.780 362 A CB -0.007 18.929 19.000 -0.107 0.000 0.828 362 A HN 0.235 nan 8.150 nan 0.000 0.476 363 V N 2.246 122.122 119.914 -0.063 0.000 2.435 363 V HA 0.324 4.467 4.120 0.039 0.000 0.290 363 V C -2.418 173.671 176.094 -0.007 0.000 1.030 363 V CA -2.013 60.263 62.300 -0.040 0.000 0.881 363 V CB 1.524 33.345 31.823 -0.004 0.000 0.983 363 V HN 0.199 nan 8.190 nan 0.000 0.445 364 P HA 0.153 nan 4.420 nan 0.000 0.269 364 P C -0.301 177.021 177.300 0.037 0.000 1.209 364 P CA -0.072 63.045 63.100 0.029 0.000 0.776 364 P CB 0.420 32.154 31.700 0.057 0.000 0.876 365 M N 4.153 123.730 119.600 -0.038 0.000 2.243 365 M HA 0.123 4.626 4.480 0.039 0.000 0.341 365 M C -1.213 174.944 176.300 -0.239 0.000 1.130 365 M CA -1.048 54.169 55.300 -0.138 0.000 1.162 365 M CB 0.395 32.927 32.600 -0.113 0.000 1.497 365 M HN 0.290 nan 8.290 nan 0.000 0.456 366 P HA 0.137 nan 4.420 nan 0.000 0.268 366 P C 0.469 177.316 177.300 -0.756 0.000 1.329 366 P CA 0.409 63.175 63.100 -0.556 0.000 0.899 366 P CB 0.030 31.396 31.700 -0.556 0.000 1.378 367 F N 2.204 121.809 119.950 -0.575 0.000 2.365 367 F HA -0.120 4.430 4.527 0.038 0.000 0.300 367 F C 2.131 177.601 175.800 -0.550 0.000 1.090 367 F CA 1.226 58.614 58.000 -1.019 0.000 1.408 367 F CB -0.989 37.455 39.000 -0.926 0.000 1.060 367 F HN 0.005 nan 8.300 nan 0.000 0.534 368 D N 1.082 121.417 120.400 -0.109 0.000 2.182 368 D HA -0.231 4.432 4.640 0.039 0.000 0.201 368 D C 1.460 177.793 176.300 0.054 0.000 0.986 368 D CA 1.291 55.326 54.000 0.058 0.000 0.847 368 D CB -0.718 40.083 40.800 0.002 0.000 0.942 368 D HN 0.278 nan 8.370 nan 0.000 0.467 369 K N -0.512 119.848 120.400 -0.067 0.000 2.280 369 K HA -0.087 4.257 4.320 0.039 0.000 0.202 369 K C 1.748 178.411 176.600 0.106 0.000 1.047 369 K CA 0.667 56.959 56.287 0.007 0.000 0.942 369 K CB -0.214 32.273 32.500 -0.022 0.000 0.739 369 K HN 0.219 nan 8.250 nan 0.000 0.457 370 W N -0.123 121.052 121.300 -0.209 0.000 2.525 370 W HA -0.086 4.598 4.660 0.039 0.000 0.259 370 W C 0.836 177.025 176.519 -0.551 0.000 1.253 370 W CA 0.628 57.720 57.345 -0.422 0.000 1.262 370 W CB -0.503 28.449 29.460 -0.847 0.000 1.122 370 W HN 0.138 nan 8.180 nan 0.000 0.607 371 Y N -0.673 119.783 120.300 0.260 0.000 2.500 371 Y HA 0.062 4.637 4.550 0.042 0.000 0.246 371 Y C 2.229 178.181 175.900 0.088 0.000 1.146 371 Y CA 0.478 58.675 58.100 0.161 0.000 1.230 371 Y CB -0.606 37.926 38.460 0.121 0.000 1.214 371 Y HN -0.118 nan 8.280 nan 0.000 0.526 372 S N -0.480 115.312 115.700 0.153 0.000 2.501 372 S HA 0.331 4.824 4.470 0.039 0.000 0.220 372 S C 1.165 175.811 174.600 0.076 0.000 0.997 372 S CA 0.031 58.285 58.200 0.091 0.000 0.919 372 S CB -0.185 63.052 63.200 0.061 0.000 0.778 372 S HN 0.167 nan 8.310 nan 0.000 0.523 373 A N 2.090 124.962 122.820 0.087 0.000 2.425 373 A HA 0.563 4.906 4.320 0.039 0.000 0.249 373 A C 1.304 178.945 177.584 0.094 0.000 1.084 373 A CA 0.059 52.146 52.037 0.083 0.000 0.781 373 A CB 0.375 19.419 19.000 0.072 0.000 1.019 373 A HN 0.587 nan 8.150 nan 0.000 0.490 374 S N 1.544 117.319 115.700 0.124 0.000 2.501 374 S HA 0.366 4.859 4.470 0.039 0.000 0.220 374 S C 1.382 176.069 174.600 0.145 0.000 0.997 374 S CA 0.944 59.254 58.200 0.184 0.000 0.919 374 S CB 0.021 63.405 63.200 0.306 0.000 0.778 374 S HN 2.522 nan 8.310 nan 0.000 0.523 375 G N 0.124 108.966 108.800 0.070 0.000 2.213 375 G HA2 -0.276 3.707 3.960 0.039 0.000 0.226 375 G HA3 -0.276 3.707 3.960 0.039 0.000 0.226 375 G C 0.450 175.271 174.900 -0.132 0.000 0.992 375 G CA 0.311 45.366 45.100 -0.076 0.000 0.632 375 G HN 0.562 nan 8.290 nan 0.000 0.511 376 Y N 1.064 121.406 120.300 0.070 0.000 2.509 376 Y HA 0.396 4.965 4.550 0.031 0.000 0.270 376 Y C 1.356 177.286 175.900 0.051 0.000 1.103 376 Y CA 0.364 58.512 58.100 0.079 0.000 1.278 376 Y CB 0.276 38.806 38.460 0.117 0.000 1.087 376 Y HN 0.259 nan 8.280 nan 0.000 0.542 377 E N 1.287 121.595 120.200 0.179 0.000 2.529 377 E HA 0.127 4.501 4.350 0.039 0.000 0.259 377 E C 0.395 177.037 176.600 0.069 0.000 0.966 377 E CA 0.669 57.135 56.400 0.111 0.000 0.937 377 E CB 0.244 29.995 29.700 0.085 0.000 0.923 377 E HN 0.273 nan 8.360 nan 0.000 0.468 378 T N -0.971 113.613 114.554 0.051 0.000 2.762 378 T HA 0.651 5.025 4.350 0.039 0.000 0.301 378 T C 0.100 174.812 174.700 0.020 0.000 1.299 378 T CA -0.647 61.467 62.100 0.022 0.000 1.005 378 T CB 1.373 70.235 68.868 -0.010 0.000 1.377 378 T HN 0.425 nan 8.240 nan 0.000 0.504 379 T N -1.158 113.406 114.554 0.017 0.000 2.893 379 T HA 0.419 4.793 4.350 0.039 0.000 0.281 379 T C 1.125 175.829 174.700 0.006 0.000 1.027 379 T CA -0.200 61.911 62.100 0.019 0.000 0.953 379 T CB 0.773 69.661 68.868 0.034 0.000 1.434 379 T HN 0.673 nan 8.240 nan 0.000 0.597 380 Q N -0.138 119.668 119.800 0.011 0.000 2.269 380 Q HA 0.019 4.382 4.340 0.039 0.000 0.201 380 Q C 1.340 177.351 176.000 0.018 0.000 0.946 380 Q CA 1.337 57.139 55.803 -0.001 0.000 0.877 380 Q CB -0.481 28.252 28.738 -0.008 0.000 0.963 380 Q HN 0.647 nan 8.270 nan 0.000 0.472 381 D N -0.013 120.418 120.400 0.051 0.000 2.363 381 D HA 0.162 4.826 4.640 0.039 0.000 0.220 381 D C 0.477 176.807 176.300 0.050 0.000 0.994 381 D CA 1.118 55.175 54.000 0.094 0.000 0.890 381 D CB 0.062 40.936 40.800 0.123 0.000 0.906 381 D HN 0.394 nan 8.370 nan 0.000 0.530 382 G N 0.540 109.344 108.800 0.008 0.000 2.710 382 G HA2 -0.182 3.801 3.960 0.039 0.000 0.668 382 G HA3 -0.182 3.801 3.960 0.039 0.000 0.668 382 G C -2.740 172.133 174.900 -0.046 0.000 1.320 382 G CA -1.198 43.872 45.100 -0.050 0.000 0.860 382 G HN -0.077 nan 8.290 nan 0.000 0.538 383 P HA 0.169 nan 4.420 nan 0.000 0.266 383 P C 1.328 178.730 177.300 0.170 0.000 1.195 383 P CA 0.952 64.015 63.100 -0.062 0.000 0.768 383 P CB 0.519 32.042 31.700 -0.296 0.000 0.838 384 T N -0.356 114.307 114.554 0.182 0.000 3.088 384 T HA 0.269 4.642 4.350 0.039 0.000 0.259 384 T C 0.907 175.770 174.700 0.272 0.000 1.122 384 T CA 0.707 62.944 62.100 0.229 0.000 1.095 384 T CB -0.323 68.647 68.868 0.170 0.000 0.930 384 T HN 0.498 nan 8.240 nan 0.000 0.508 385 G N 1.077 110.073 108.800 0.327 0.000 2.793 385 G HA2 0.492 4.475 3.960 0.039 0.000 0.248 385 G HA3 0.492 4.475 3.960 0.039 0.000 0.248 385 G C -0.657 174.493 174.900 0.417 0.000 1.198 385 G CA -0.201 45.020 45.100 0.201 0.000 0.865 385 G HN 0.507 nan 8.290 nan 0.000 0.534 386 S N -0.773 115.080 115.700 0.254 0.000 2.600 386 S HA 0.583 5.076 4.470 0.039 0.000 0.265 386 S C 0.099 174.844 174.600 0.242 0.000 1.325 386 S CA -0.344 58.063 58.200 0.345 0.000 1.002 386 S CB 0.654 64.004 63.200 0.250 0.000 0.921 386 S HN 0.549 nan 8.310 nan 0.000 0.554 387 L N 2.106 123.474 121.223 0.241 0.000 2.343 387 L HA 0.578 4.941 4.340 0.039 0.000 0.275 387 L C 0.385 177.177 176.870 -0.129 0.000 1.056 387 L CA -0.731 54.138 54.840 0.048 0.000 0.804 387 L CB 1.161 43.264 42.059 0.074 0.000 1.203 387 L HN 0.733 nan 8.230 nan 0.000 0.440 388 N N 1.149 119.737 118.700 -0.187 0.000 2.774 388 N HA 0.505 5.268 4.740 0.039 0.000 0.264 388 N C -1.052 174.320 175.510 -0.230 0.000 1.415 388 N CA -0.630 52.252 53.050 -0.279 0.000 0.815 388 N CB 1.858 40.184 38.487 -0.269 0.000 1.514 388 N HN 0.356 nan 8.380 nan 0.000 0.523 389 I N 1.338 121.774 120.570 -0.223 0.000 2.471 389 I HA 0.091 4.284 4.170 0.039 0.000 0.286 389 I C 1.149 177.211 176.117 -0.091 0.000 1.079 389 I CA -0.192 61.032 61.300 -0.128 0.000 1.398 389 I CB 0.705 38.629 38.000 -0.127 0.000 1.403 389 I HN 0.476 nan 8.210 nan 0.000 0.530 390 S N 5.058 120.745 115.700 -0.023 0.000 2.589 390 S HA 0.074 4.567 4.470 0.039 0.000 0.265 390 S C 1.099 175.721 174.600 0.037 0.000 1.342 390 S CA -0.616 57.584 58.200 -0.000 0.000 1.005 390 S CB 1.552 64.777 63.200 0.042 0.000 0.909 390 S HN 0.536 nan 8.310 nan 0.000 0.555 391 V N 2.641 122.583 119.914 0.047 0.000 2.343 391 V HA 0.001 4.145 4.120 0.039 0.000 0.247 391 V C 2.311 178.544 176.094 0.231 0.000 1.051 391 V CA 2.705 65.076 62.300 0.119 0.000 1.036 391 V CB -1.524 30.379 31.823 0.134 0.000 0.654 391 V HN 1.083 nan 8.190 nan 0.000 0.451 392 G N -0.871 108.088 108.800 0.265 0.000 2.418 392 G HA2 -0.225 3.759 3.960 0.039 0.000 0.217 392 G HA3 -0.225 3.759 3.960 0.039 0.000 0.217 392 G C 1.776 176.796 174.900 0.202 0.000 1.158 392 G CA 1.030 46.298 45.100 0.280 0.000 0.771 392 G HN 0.773 nan 8.290 nan 0.000 0.545 393 A N 0.729 123.668 122.820 0.199 0.000 1.933 393 A HA 0.003 4.346 4.320 0.039 0.000 0.218 393 A C 2.305 180.108 177.584 0.364 0.000 1.175 393 A CA 1.915 54.134 52.037 0.303 0.000 0.628 393 A CB -0.313 18.881 19.000 0.324 0.000 0.814 393 A HN 0.389 nan 8.150 nan 0.000 0.444 394 K N -0.568 119.965 120.400 0.221 0.000 2.097 394 K HA -0.007 4.336 4.320 0.039 0.000 0.205 394 K C 1.745 178.488 176.600 0.238 0.000 1.050 394 K CA 1.405 57.805 56.287 0.188 0.000 0.938 394 K CB -0.302 32.251 32.500 0.088 0.000 0.718 394 K HN 0.536 nan 8.250 nan 0.000 0.442 395 I N 0.803 121.495 120.570 0.203 0.000 2.286 395 I HA -0.240 3.954 4.170 0.039 0.000 0.245 395 I C 2.256 178.483 176.117 0.182 0.000 1.104 395 I CA 0.524 61.918 61.300 0.156 0.000 1.397 395 I CB -0.123 37.930 38.000 0.089 0.000 1.072 395 I HN 0.086 nan 8.210 nan 0.000 0.417 396 L N 0.157 121.514 121.223 0.224 0.000 2.083 396 L HA -0.267 4.096 4.340 0.039 0.000 0.209 396 L C 2.461 179.583 176.870 0.420 0.000 1.083 396 L CA 1.886 56.885 54.840 0.266 0.000 0.752 396 L CB -0.894 41.292 42.059 0.211 0.000 0.899 396 L HN 0.231 nan 8.230 nan 0.000 0.433 397 Y N 0.401 120.914 120.300 0.355 0.000 2.181 397 Y HA -0.225 4.350 4.550 0.041 0.000 0.288 397 Y C 2.419 178.412 175.900 0.156 0.000 1.146 397 Y CA 2.021 60.267 58.100 0.244 0.000 1.164 397 Y CB -0.053 38.439 38.460 0.053 0.000 0.982 397 Y HN 0.290 nan 8.280 nan 0.000 0.515 398 E N 0.237 120.541 120.200 0.173 0.000 2.077 398 E HA -0.204 4.169 4.350 0.039 0.000 0.193 398 E C 2.431 179.050 176.600 0.032 0.000 0.989 398 E CA 1.115 57.546 56.400 0.051 0.000 0.800 398 E CB -0.767 28.997 29.700 0.107 0.000 0.746 398 E HN 0.572 nan 8.360 nan 0.000 0.452 399 A N 1.415 124.306 122.820 0.118 0.000 1.877 399 A HA -0.155 4.188 4.320 0.039 0.000 0.216 399 A C 2.487 180.151 177.584 0.135 0.000 1.186 399 A CA 2.034 54.175 52.037 0.172 0.000 0.620 399 A CB -0.781 18.399 19.000 0.300 0.000 0.822 399 A HN 0.220 nan 8.150 nan 0.000 0.443 400 V N -3.174 116.824 119.914 0.140 0.000 3.380 400 V HA -0.056 4.087 4.120 0.039 0.000 0.268 400 V C 1.580 177.622 176.094 -0.086 0.000 1.168 400 V CA 1.509 63.846 62.300 0.063 0.000 1.156 400 V CB -0.584 31.371 31.823 0.221 0.000 0.785 400 V HN 0.473 nan 8.190 nan 0.000 0.487 401 Q N 0.958 120.648 119.800 -0.183 0.000 2.425 401 Q HA 0.236 4.599 4.340 0.039 0.000 0.204 401 Q C 1.695 177.630 176.000 -0.108 0.000 0.933 401 Q CA 0.837 56.511 55.803 -0.215 0.000 0.939 401 Q CB 0.311 28.855 28.738 -0.324 0.000 1.044 401 Q HN 0.882 nan 8.270 nan 0.000 0.513 402 G N 2.692 111.450 108.800 -0.070 0.000 2.611 402 G HA2 -0.403 3.580 3.960 0.039 0.000 0.301 402 G HA3 -0.403 3.580 3.960 0.039 0.000 0.301 402 G C 0.282 175.162 174.900 -0.033 0.000 1.233 402 G CA 0.644 45.715 45.100 -0.047 0.000 0.993 402 G HN 0.504 nan 8.290 nan 0.000 0.553 403 D N 0.606 120.989 120.400 -0.029 0.000 2.363 403 D HA 0.179 4.842 4.640 0.039 0.000 0.226 403 D C 1.756 178.044 176.300 -0.019 0.000 1.020 403 D CA 1.130 55.119 54.000 -0.018 0.000 0.892 403 D CB 0.026 40.819 40.800 -0.013 0.000 0.900 403 D HN 0.566 nan 8.370 nan 0.000 0.531 404 K N -0.041 120.341 120.400 -0.031 0.000 2.288 404 K HA 0.038 4.381 4.320 0.039 0.000 0.201 404 K C 0.816 177.405 176.600 -0.018 0.000 1.048 404 K CA 0.278 56.548 56.287 -0.027 0.000 0.956 404 K CB 0.122 32.597 32.500 -0.042 0.000 0.746 404 K HN 0.063 nan 8.250 nan 0.000 0.461 405 S N 1.268 116.955 115.700 -0.022 0.000 2.545 405 S HA 0.146 4.640 4.470 0.039 0.000 0.275 405 S C -1.700 172.910 174.600 0.017 0.000 1.299 405 S CA -1.547 56.653 58.200 0.000 0.000 1.048 405 S CB 0.702 63.902 63.200 0.000 0.000 0.938 405 S HN 0.038 nan 8.310 nan 0.000 0.496 406 P HA 0.184 nan 4.420 nan 0.000 0.249 406 P C -0.271 177.051 177.300 0.037 0.000 1.229 406 P CA 0.080 63.200 63.100 0.033 0.000 0.788 406 P CB -0.002 31.722 31.700 0.041 0.000 1.072 407 I N 2.398 122.993 120.570 0.041 0.000 2.325 407 I HA 0.280 4.473 4.170 0.039 0.000 0.291 407 I C -2.294 173.843 176.117 0.032 0.000 1.019 407 I CA -3.447 57.879 61.300 0.042 0.000 1.302 407 I CB 0.344 38.376 38.000 0.054 0.000 1.401 407 I HN -0.215 nan 8.210 nan 0.000 0.485 408 P HA 0.060 nan 4.420 nan 0.000 0.267 408 P C -0.433 176.880 177.300 0.022 0.000 1.205 408 P CA -0.190 62.923 63.100 0.021 0.000 0.765 408 P CB 0.365 32.075 31.700 0.018 0.000 0.828 409 Q N 2.635 122.448 119.800 0.023 0.000 2.844 409 Q HA 0.205 4.569 4.340 0.039 0.000 0.235 409 Q C 1.244 177.254 176.000 0.017 0.000 1.336 409 Q CA -0.197 55.622 55.803 0.026 0.000 1.026 409 Q CB 0.433 29.196 28.738 0.042 0.000 1.513 409 Q HN 0.487 nan 8.270 nan 0.000 0.577 410 A N 1.756 124.581 122.820 0.008 0.000 1.978 410 A HA -0.067 4.276 4.320 0.039 0.000 0.220 410 A C 1.028 178.611 177.584 -0.002 0.000 1.170 410 A CA 0.960 52.997 52.037 0.001 0.000 0.636 410 A CB 0.383 19.380 19.000 -0.005 0.000 0.810 410 A HN 0.399 nan 8.150 nan 0.000 0.448 411 V N 0.532 120.442 119.914 -0.006 0.000 2.540 411 V HA 0.447 4.590 4.120 0.039 0.000 0.302 411 V C -1.471 174.629 176.094 0.010 0.000 1.035 411 V CA -0.974 61.322 62.300 -0.008 0.000 0.873 411 V CB 1.667 33.473 31.823 -0.028 0.000 0.992 411 V HN 0.377 nan 8.190 nan 0.000 0.428 412 D N 5.011 125.428 120.400 0.027 0.000 2.339 412 D HA 0.160 4.823 4.640 0.039 0.000 0.256 412 D C 1.068 177.400 176.300 0.054 0.000 1.214 412 D CA 0.160 54.203 54.000 0.072 0.000 0.877 412 D CB 1.109 41.959 40.800 0.083 0.000 1.111 412 D HN 0.564 nan 8.370 nan 0.000 0.478 413 L N 3.113 124.368 121.223 0.053 0.000 2.362 413 L HA -0.081 4.283 4.340 0.039 0.000 0.219 413 L C 1.273 177.964 176.870 -0.298 0.000 1.134 413 L CA 0.482 55.243 54.840 -0.132 0.000 0.807 413 L CB -0.273 41.665 42.059 -0.201 0.000 0.927 413 L HN 0.433 nan 8.230 nan 0.000 0.447 414 F N -0.084 119.860 119.950 -0.010 0.000 2.765 414 F HA 0.280 4.830 4.527 0.039 0.000 0.302 414 F C 1.609 177.405 175.800 -0.007 0.000 1.111 414 F CA 0.246 58.242 58.000 -0.006 0.000 1.359 414 F CB -0.309 38.693 39.000 0.004 0.000 1.097 414 F HN 0.048 nan 8.300 nan 0.000 0.577 415 A N 0.375 123.247 122.820 0.087 0.000 2.745 415 A HA -0.002 4.341 4.320 0.039 0.000 0.296 415 A C 1.802 179.426 177.584 0.067 0.000 1.500 415 A CA 1.007 53.073 52.037 0.049 0.000 0.766 415 A CB -1.950 17.056 19.000 0.010 0.000 1.030 415 A HN 1.412 nan 8.150 nan 0.000 0.489 416 G N -2.046 106.806 108.800 0.087 0.000 2.205 416 G HA2 -0.301 3.682 3.960 0.039 0.000 0.261 416 G HA3 -0.301 3.682 3.960 0.039 0.000 0.261 416 G C 0.202 175.142 174.900 0.067 0.000 0.980 416 G CA 1.114 46.252 45.100 0.064 0.000 0.632 416 G HN 1.177 nan 8.290 nan 0.000 0.533 417 K N 1.103 121.564 120.400 0.102 0.000 2.118 417 K HA 0.488 4.831 4.320 0.039 0.000 0.264 417 K C -2.455 174.189 176.600 0.073 0.000 1.000 417 K CA -1.823 54.518 56.287 0.091 0.000 0.929 417 K CB 0.784 33.355 32.500 0.118 0.000 1.021 417 K HN 0.002 nan 8.250 nan 0.000 0.463 418 P HA -0.008 nan 4.420 nan 0.000 0.268 418 P C 0.047 177.303 177.300 -0.074 0.000 1.204 418 P CA 0.123 63.203 63.100 -0.033 0.000 0.768 418 P CB 0.574 32.264 31.700 -0.017 0.000 0.842 419 Q N 1.653 121.286 119.800 -0.278 0.000 2.135 419 Q HA -0.279 4.085 4.340 0.039 0.000 0.204 419 Q C 1.995 177.924 176.000 -0.118 0.000 0.981 419 Q CA 1.581 57.071 55.803 -0.521 0.000 0.856 419 Q CB -0.134 28.123 28.738 -0.803 0.000 0.902 419 Q HN 0.600 nan 8.270 nan 0.000 0.425 420 Q N 1.023 120.790 119.800 -0.055 0.000 2.135 420 Q HA -0.248 4.115 4.340 0.039 0.000 0.204 420 Q C 1.944 177.987 176.000 0.073 0.000 0.981 420 Q CA 1.591 57.410 55.803 0.026 0.000 0.856 420 Q CB -0.018 28.725 28.738 0.008 0.000 0.902 420 Q HN 0.385 nan 8.270 nan 0.000 0.425 421 E N -0.592 119.647 120.200 0.065 0.000 2.058 421 E HA -0.198 4.175 4.350 0.039 0.000 0.194 421 E C 1.878 178.555 176.600 0.128 0.000 0.997 421 E CA 1.718 58.169 56.400 0.086 0.000 0.801 421 E CB 0.056 29.799 29.700 0.071 0.000 0.746 421 E HN 0.334 nan 8.360 nan 0.000 0.450 422 V N 0.564 120.587 119.914 0.183 0.000 2.379 422 V HA -0.200 3.943 4.120 0.039 0.000 0.245 422 V C 2.482 178.711 176.094 0.225 0.000 1.044 422 V CA 1.247 63.676 62.300 0.214 0.000 1.036 422 V CB -0.164 31.881 31.823 0.369 0.000 0.664 422 V HN 0.196 nan 8.190 nan 0.000 0.453 423 V N 0.018 120.111 119.914 0.298 0.000 2.287 423 V HA -0.286 3.857 4.120 0.039 0.000 0.248 423 V C 2.330 178.659 176.094 0.392 0.000 1.053 423 V CA 2.107 64.665 62.300 0.431 0.000 1.027 423 V CB -0.579 31.492 31.823 0.412 0.000 0.646 423 V HN 0.441 nan 8.190 nan 0.000 0.447 424 L N -0.147 121.217 121.223 0.235 0.000 2.093 424 L HA -0.126 4.237 4.340 0.039 0.000 0.208 424 L C 2.725 179.699 176.870 0.174 0.000 1.085 424 L CA 1.415 56.362 54.840 0.179 0.000 0.755 424 L CB -0.777 41.348 42.059 0.110 0.000 0.904 424 L HN 0.369 nan 8.230 nan 0.000 0.435 425 A N 0.113 123.023 122.820 0.150 0.000 1.902 425 A HA -0.166 4.177 4.320 0.039 0.000 0.217 425 A C 2.513 180.174 177.584 0.130 0.000 1.181 425 A CA 1.721 53.829 52.037 0.118 0.000 0.623 425 A CB -0.627 18.423 19.000 0.083 0.000 0.818 425 A HN 0.399 nan 8.150 nan 0.000 0.443 426 A N -0.476 122.426 122.820 0.136 0.000 1.969 426 A HA 0.036 4.379 4.320 0.039 0.000 0.218 426 A C 2.132 179.911 177.584 0.326 0.000 1.169 426 A CA 1.317 53.409 52.037 0.091 0.000 0.635 426 A CB -0.520 18.329 19.000 -0.252 0.000 0.810 426 A HN 0.465 nan 8.150 nan 0.000 0.445 427 L N -0.862 120.630 121.223 0.448 0.000 2.083 427 L HA -0.190 4.173 4.340 0.039 0.000 0.209 427 L C 2.625 179.666 176.870 0.285 0.000 1.083 427 L CA 1.764 56.830 54.840 0.377 0.000 0.752 427 L CB -0.353 41.850 42.059 0.239 0.000 0.899 427 L HN 0.591 nan 8.230 nan 0.000 0.433 428 E N 0.096 120.431 120.200 0.225 0.000 2.072 428 E HA -0.234 4.139 4.350 0.039 0.000 0.191 428 E C 1.604 178.340 176.600 0.227 0.000 0.985 428 E CA 1.270 57.801 56.400 0.219 0.000 0.801 428 E CB 0.163 29.955 29.700 0.154 0.000 0.750 428 E HN 0.402 nan 8.360 nan 0.000 0.452 429 D N -0.085 120.420 120.400 0.175 0.000 2.123 429 D HA -0.142 4.521 4.640 0.039 0.000 0.196 429 D C 1.917 178.311 176.300 0.155 0.000 0.992 429 D CA 1.694 55.772 54.000 0.129 0.000 0.833 429 D CB -0.547 40.302 40.800 0.082 0.000 0.954 429 D HN 0.186 nan 8.370 nan 0.000 0.455 430 T N 0.182 114.872 114.554 0.226 0.000 2.708 430 T HA -0.174 4.199 4.350 0.039 0.000 0.266 430 T C 1.667 176.545 174.700 0.296 0.000 1.037 430 T CA 0.924 63.175 62.100 0.253 0.000 1.146 430 T CB -0.388 68.680 68.868 0.333 0.000 0.865 430 T HN 0.389 nan 8.240 nan 0.000 0.435 431 W N 1.895 123.291 121.300 0.160 0.000 2.358 431 W HA -0.175 4.508 4.660 0.039 0.000 0.303 431 W C 2.268 178.868 176.519 0.135 0.000 1.208 431 W CA 1.624 59.076 57.345 0.179 0.000 1.274 431 W CB -0.115 29.431 29.460 0.143 0.000 1.138 431 W HN 0.275 nan 8.180 nan 0.000 0.515 432 E N 0.217 120.470 120.200 0.087 0.000 2.031 432 E HA -0.188 4.186 4.350 0.039 0.000 0.193 432 E C 2.101 178.615 176.600 -0.143 0.000 0.994 432 E CA 2.907 59.266 56.400 -0.069 0.000 0.800 432 E CB -0.705 29.018 29.700 0.038 0.000 0.752 432 E HN -0.007 nan 8.360 nan 0.000 0.447 433 T N 0.763 115.272 114.554 -0.076 0.000 2.622 433 T HA -0.122 4.251 4.350 0.039 0.000 0.266 433 T C 1.851 176.435 174.700 -0.194 0.000 1.047 433 T CA 1.625 63.663 62.100 -0.103 0.000 1.159 433 T CB -0.319 68.526 68.868 -0.039 0.000 0.863 433 T HN 0.121 nan 8.240 nan 0.000 0.422 434 L N 1.354 122.464 121.223 -0.188 0.000 2.109 434 L HA -0.041 4.322 4.340 0.039 0.000 0.207 434 L C 2.904 179.433 176.870 -0.569 0.000 1.086 434 L CA 1.257 55.893 54.840 -0.339 0.000 0.760 434 L CB -0.660 41.245 42.059 -0.257 0.000 0.910 434 L HN 0.372 nan 8.230 nan 0.000 0.437 435 S N -0.839 114.508 115.700 -0.589 0.000 2.428 435 S HA -0.105 4.388 4.470 0.039 0.000 0.230 435 S C 1.959 176.321 174.600 -0.397 0.000 1.014 435 S CA 0.482 58.316 58.200 -0.610 0.000 0.957 435 S CB -0.124 62.386 63.200 -1.151 0.000 0.784 435 S HN 0.181 nan 8.310 nan 0.000 0.499 436 K N 1.720 121.906 120.400 -0.357 0.000 2.097 436 K HA 0.127 4.470 4.320 0.039 0.000 0.205 436 K C 2.245 178.660 176.600 -0.308 0.000 1.050 436 K CA 1.135 57.266 56.287 -0.260 0.000 0.938 436 K CB -0.535 31.843 32.500 -0.204 0.000 0.718 436 K HN 0.568 nan 8.250 nan 0.000 0.442 437 R N -0.908 119.328 120.500 -0.440 0.000 2.075 437 R HA -0.055 4.308 4.340 0.039 0.000 0.226 437 R C 1.141 177.017 176.300 -0.708 0.000 1.114 437 R CA 1.259 56.983 56.100 -0.627 0.000 0.972 437 R CB 0.049 29.810 30.300 -0.898 0.000 0.869 437 R HN 0.161 nan 8.270 nan 0.000 0.437 438 Y N -0.783 119.209 120.300 -0.513 0.000 2.444 438 Y HA 0.390 4.960 4.550 0.035 0.000 0.249 438 Y C 0.869 176.631 175.900 -0.231 0.000 1.134 438 Y CA 0.372 58.147 58.100 -0.540 0.000 1.261 438 Y CB 1.172 38.842 38.460 -1.316 0.000 1.143 438 Y HN 0.364 nan 8.280 nan 0.000 0.523 439 G N 0.872 109.645 108.800 -0.045 0.000 2.710 439 G HA2 -0.269 3.714 3.960 0.039 0.000 0.668 439 G HA3 -0.269 3.714 3.960 0.039 0.000 0.668 439 G C 0.004 175.082 174.900 0.297 0.000 1.320 439 G CA -0.180 44.983 45.100 0.106 0.000 0.860 439 G HN 0.390 nan 8.290 nan 0.000 0.538 440 N N 0.146 119.006 118.700 0.267 0.000 2.336 440 N HA 0.049 4.813 4.740 0.039 0.000 0.189 440 N C 0.505 176.242 175.510 0.378 0.000 1.113 440 N CA 0.034 53.305 53.050 0.369 0.000 0.858 440 N CB 0.188 38.873 38.487 0.329 0.000 0.970 440 N HN 0.411 nan 8.380 nan 0.000 0.471 441 N N 1.175 120.045 118.700 0.283 0.000 2.801 441 N HA 0.090 4.853 4.740 0.039 0.000 0.235 441 N C 0.794 176.187 175.510 -0.194 0.000 1.069 441 N CA -0.194 52.908 53.050 0.086 0.000 0.946 441 N CB 0.665 39.209 38.487 0.094 0.000 1.212 441 N HN -0.191 nan 8.380 nan 0.000 0.509 442 V N 1.989 121.576 119.914 -0.545 0.000 2.380 442 V HA -0.265 3.879 4.120 0.039 0.000 0.251 442 V C 2.283 177.940 176.094 -0.729 0.000 1.063 442 V CA 2.260 63.762 62.300 -1.330 0.000 1.055 442 V CB -0.855 30.370 31.823 -0.996 0.000 0.657 442 V HN 0.811 nan 8.190 nan 0.000 0.455 443 S N 2.239 117.734 115.700 -0.342 0.000 2.469 443 S HA -0.194 4.299 4.470 0.039 0.000 0.238 443 S C 1.483 176.031 174.600 -0.086 0.000 0.998 443 S CA 1.522 59.613 58.200 -0.182 0.000 0.957 443 S CB -0.657 62.477 63.200 -0.110 0.000 0.764 443 S HN 0.833 nan 8.310 nan 0.000 0.514 444 N N -0.673 118.014 118.700 -0.022 0.000 2.203 444 N HA 0.078 4.841 4.740 0.039 0.000 0.207 444 N C -0.785 174.852 175.510 0.211 0.000 1.130 444 N CA -0.659 52.444 53.050 0.088 0.000 0.861 444 N CB -0.614 37.937 38.487 0.106 0.000 1.005 444 N HN 0.356 nan 8.380 nan 0.000 0.507 445 W N 1.912 123.159 121.300 -0.088 0.000 2.381 445 W HA 0.304 4.988 4.660 0.039 0.000 0.321 445 W C 0.163 176.547 176.519 -0.225 0.000 1.407 445 W CA -0.812 56.401 57.345 -0.219 0.000 1.274 445 W CB 0.165 29.398 29.460 -0.378 0.000 1.310 445 W HN -0.071 nan 8.180 nan 0.000 0.551 446 K N 2.800 123.205 120.400 0.009 0.000 2.419 446 K HA 0.218 4.561 4.320 0.039 0.000 0.244 446 K C 0.360 176.935 176.600 -0.042 0.000 1.045 446 K CA -0.351 55.941 56.287 0.009 0.000 1.004 446 K CB 0.738 33.271 32.500 0.054 0.000 1.376 446 K HN 0.350 nan 8.250 nan 0.000 0.460 447 T N -0.308 114.188 114.554 -0.097 0.000 2.913 447 T HA 0.344 4.717 4.350 0.039 0.000 0.287 447 T C -2.245 172.446 174.700 -0.015 0.000 1.008 447 T CA -2.092 59.962 62.100 -0.076 0.000 1.067 447 T CB 0.877 69.694 68.868 -0.085 0.000 0.996 447 T HN 0.177 nan 8.240 nan 0.000 0.513 448 P HA 0.319 nan 4.420 nan 0.000 0.271 448 P C -0.546 176.458 177.300 -0.493 0.000 1.220 448 P CA -0.307 62.690 63.100 -0.172 0.000 0.768 448 P CB 0.310 31.947 31.700 -0.105 0.000 0.848 449 A N 4.765 127.121 122.820 -0.773 0.000 2.302 449 A HA 0.527 4.871 4.320 0.039 0.000 0.285 449 A C 0.467 177.525 177.584 -0.876 0.000 1.105 449 A CA -0.708 50.340 52.037 -1.647 0.000 0.816 449 A CB 0.130 18.273 19.000 -1.429 0.000 1.067 449 A HN 0.521 nan 8.150 nan 0.000 0.489 450 M N 1.436 120.568 119.600 -0.780 0.000 2.235 450 M HA 0.442 4.945 4.480 0.039 0.000 0.351 450 M C 0.515 176.789 176.300 -0.043 0.000 1.178 450 M CA 0.139 55.318 55.300 -0.202 0.000 1.143 450 M CB 1.262 33.871 32.600 0.015 0.000 1.530 450 M HN 0.824 nan 8.290 nan 0.000 0.461 451 A N 3.101 125.908 122.820 -0.021 0.000 2.284 451 A HA 0.931 5.274 4.320 0.039 0.000 0.317 451 A C -1.353 176.264 177.584 0.054 0.000 1.120 451 A CA -0.778 51.277 52.037 0.029 0.000 0.900 451 A CB 1.163 20.168 19.000 0.008 0.000 1.319 451 A HN 0.852 nan 8.150 nan 0.000 0.494 452 L N -0.532 120.683 121.223 -0.014 0.000 2.381 452 L HA 0.726 5.089 4.340 0.039 0.000 0.268 452 L C -1.025 175.731 176.870 -0.190 0.000 0.997 452 L CA -0.114 54.602 54.840 -0.206 0.000 0.818 452 L CB 2.485 44.256 42.059 -0.479 0.000 1.310 452 L HN 0.684 nan 8.230 nan 0.000 0.416 453 T N 3.768 118.162 114.554 -0.266 0.000 2.841 453 T HA 0.471 4.844 4.350 0.039 0.000 0.285 453 T C -0.823 173.706 174.700 -0.285 0.000 0.991 453 T CA -0.106 61.854 62.100 -0.233 0.000 0.966 453 T CB 0.732 69.528 68.868 -0.120 0.000 0.962 453 T HN 0.241 nan 8.240 nan 0.000 0.438 454 F N 3.301 123.148 119.950 -0.173 0.000 2.405 454 F HA 0.351 4.925 4.527 0.078 0.000 0.358 454 F C 1.348 177.101 175.800 -0.079 0.000 1.151 454 F CA -0.793 57.155 58.000 -0.086 0.000 1.161 454 F CB 0.230 39.178 39.000 -0.087 0.000 1.245 454 F HN 0.191 nan 8.300 nan 0.000 0.545 455 R N 1.593 122.137 120.500 0.073 0.000 2.490 455 R HA 0.396 4.759 4.340 0.039 0.000 0.280 455 R C 0.923 177.366 176.300 0.238 0.000 1.077 455 R CA -0.037 56.143 56.100 0.133 0.000 1.065 455 R CB 0.870 31.265 30.300 0.158 0.000 1.003 455 R HN 0.751 nan 8.270 nan 0.000 0.470 456 A N 2.873 125.804 122.820 0.185 0.000 2.218 456 A HA 0.024 4.367 4.320 0.039 0.000 0.209 456 A C 0.078 177.778 177.584 0.193 0.000 1.168 456 A CA 0.241 52.386 52.037 0.179 0.000 0.804 456 A CB -0.055 19.023 19.000 0.130 0.000 0.834 456 A HN 0.569 nan 8.150 nan 0.000 0.482 457 N N 1.905 120.740 118.700 0.225 0.000 2.455 457 N HA 0.230 4.994 4.740 0.039 0.000 0.280 457 N C -0.124 175.567 175.510 0.301 0.000 1.055 457 N CA -0.397 52.784 53.050 0.217 0.000 0.961 457 N CB 0.866 39.466 38.487 0.188 0.000 1.121 457 N HN 0.587 nan 8.380 nan 0.000 0.476 458 N N 0.838 119.645 118.700 0.178 0.000 2.255 458 N HA -0.032 4.731 4.740 0.039 0.000 0.253 458 N C 0.952 176.504 175.510 0.070 0.000 1.313 458 N CA -0.299 52.765 53.050 0.023 0.000 0.912 458 N CB 0.006 38.538 38.487 0.075 0.000 1.145 458 N HN 0.529 nan 8.380 nan 0.000 0.511 459 F N -2.261 117.611 119.950 -0.129 0.000 2.365 459 F HA 0.179 4.723 4.527 0.028 0.000 0.300 459 F C 1.222 177.054 175.800 0.054 0.000 1.090 459 F CA 0.283 58.297 58.000 0.023 0.000 1.408 459 F CB -0.682 38.286 39.000 -0.054 0.000 1.060 459 F HN 0.252 nan 8.300 nan 0.000 0.534 460 F N 1.570 121.199 119.950 -0.535 0.000 2.604 460 F HA 0.262 4.814 4.527 0.042 0.000 0.298 460 F C 2.142 177.898 175.800 -0.074 0.000 1.131 460 F CA 0.899 58.697 58.000 -0.336 0.000 1.457 460 F CB -0.569 38.170 39.000 -0.436 0.000 1.095 460 F HN 0.258 nan 8.300 nan 0.000 0.574 461 G N 0.224 109.125 108.800 0.168 0.000 2.131 461 G HA2 -0.214 3.769 3.960 0.039 0.000 0.223 461 G HA3 -0.214 3.769 3.960 0.039 0.000 0.223 461 G C -0.250 174.719 174.900 0.114 0.000 0.990 461 G CA -0.044 45.147 45.100 0.151 0.000 0.671 461 G HN 0.150 nan 8.290 nan 0.000 0.521 462 V N 1.362 121.336 119.914 0.101 0.000 2.398 462 V HA 0.472 4.616 4.120 0.039 0.000 0.286 462 V C -1.766 174.369 176.094 0.068 0.000 1.026 462 V CA -1.898 60.433 62.300 0.050 0.000 0.868 462 V CB 1.846 33.653 31.823 -0.026 0.000 0.982 462 V HN 0.073 nan 8.190 nan 0.000 0.443 463 P HA -0.001 nan 4.420 nan 0.000 0.261 463 P C -0.011 177.328 177.300 0.066 0.000 1.173 463 P CA 0.431 63.574 63.100 0.072 0.000 0.760 463 P CB 0.148 31.881 31.700 0.055 0.000 0.783 464 Q N 2.619 122.471 119.800 0.088 0.000 2.118 464 Q HA 0.627 4.990 4.340 0.039 0.000 0.219 464 Q C -0.192 175.858 176.000 0.083 0.000 0.794 464 Q CA -0.580 55.271 55.803 0.080 0.000 1.035 464 Q CB 0.813 29.604 28.738 0.089 0.000 1.177 464 Q HN 0.327 nan 8.270 nan 0.000 0.478 465 A N 0.241 123.112 122.820 0.086 0.000 2.522 465 A HA 0.743 5.086 4.320 0.039 0.000 0.291 465 A C -1.439 176.193 177.584 0.081 0.000 1.039 465 A CA -0.499 51.591 52.037 0.089 0.000 0.643 465 A CB 0.163 19.228 19.000 0.109 0.000 1.310 465 A HN 0.393 nan 8.150 nan 0.000 0.436 466 A N 0.105 122.970 122.820 0.074 0.000 2.332 466 A HA 0.635 4.978 4.320 0.039 0.000 0.258 466 A C 1.517 179.149 177.584 0.079 0.000 1.087 466 A CA 0.581 52.657 52.037 0.065 0.000 0.802 466 A CB -0.058 18.971 19.000 0.048 0.000 1.042 466 A HN 2.419 nan 8.150 nan 0.000 0.489 467 A N 0.671 123.536 122.820 0.074 0.000 1.940 467 A HA -0.160 4.183 4.320 0.039 0.000 0.219 467 A C 1.753 179.392 177.584 0.091 0.000 1.176 467 A CA 1.830 53.918 52.037 0.084 0.000 0.631 467 A CB -0.541 18.505 19.000 0.076 0.000 0.814 467 A HN 0.916 nan 8.150 nan 0.000 0.446 468 E N 0.523 120.771 120.200 0.081 0.000 2.472 468 E HA -0.167 4.207 4.350 0.039 0.000 0.200 468 E C 0.860 177.523 176.600 0.105 0.000 1.046 468 E CA 1.108 57.560 56.400 0.087 0.000 0.871 468 E CB -0.426 29.312 29.700 0.064 0.000 0.806 468 E HN 0.788 nan 8.360 nan 0.000 0.533 469 E N 1.080 121.349 120.200 0.115 0.000 2.489 469 E HA 0.045 4.418 4.350 0.039 0.000 0.193 469 E C -0.070 176.590 176.600 0.100 0.000 1.057 469 E CA 0.017 56.505 56.400 0.147 0.000 0.866 469 E CB 0.217 30.021 29.700 0.175 0.000 0.916 469 E HN 0.108 nan 8.360 nan 0.000 0.500 470 T N 2.301 116.909 114.554 0.090 0.000 2.946 470 T HA 0.073 4.446 4.350 0.039 0.000 0.311 470 T C 0.280 174.978 174.700 -0.002 0.000 1.063 470 T CA 0.193 62.317 62.100 0.040 0.000 1.139 470 T CB 0.481 69.371 68.868 0.038 0.000 0.994 470 T HN -0.043 nan 8.240 nan 0.000 0.547 471 R N 1.841 122.311 120.500 -0.051 0.000 2.711 471 R HA 0.532 4.895 4.340 0.039 0.000 0.284 471 R C -0.874 175.361 176.300 -0.109 0.000 0.968 471 R CA -0.773 55.316 56.100 -0.019 0.000 0.924 471 R CB 1.194 31.448 30.300 -0.077 0.000 1.162 471 R HN 0.730 nan 8.270 nan 0.000 0.465 472 H N -0.081 119.089 119.070 0.166 0.000 2.637 472 H HA 0.373 4.943 4.556 0.024 0.000 0.363 472 H C -0.720 174.686 175.328 0.130 0.000 1.131 472 H CA -0.581 55.546 56.048 0.132 0.000 1.183 472 H CB 2.551 32.355 29.762 0.070 0.000 1.637 472 H HN 0.336 nan 8.280 nan 0.000 0.531 473 Q N 1.986 121.910 119.800 0.207 0.000 2.337 473 Q HA 0.556 4.919 4.340 0.039 0.000 0.270 473 Q C -0.232 175.816 176.000 0.079 0.000 1.043 473 Q CA -0.682 55.203 55.803 0.136 0.000 0.794 473 Q CB 1.903 30.719 28.738 0.130 0.000 1.281 473 Q HN 0.843 nan 8.270 nan 0.000 0.446 474 A N 3.629 126.487 122.820 0.063 0.000 1.902 474 A HA -0.124 4.219 4.320 0.039 0.000 0.217 474 A C 0.723 178.327 177.584 0.034 0.000 1.181 474 A CA 1.277 53.336 52.037 0.037 0.000 0.623 474 A CB -0.142 18.876 19.000 0.031 0.000 0.818 474 A HN 0.766 nan 8.150 nan 0.000 0.443 475 E N -0.360 119.869 120.200 0.048 0.000 2.089 475 E HA 0.294 4.667 4.350 0.039 0.000 0.284 475 E C -1.172 175.462 176.600 0.056 0.000 1.023 475 E CA -0.830 55.625 56.400 0.092 0.000 0.819 475 E CB 0.249 30.017 29.700 0.113 0.000 1.076 475 E HN 0.390 nan 8.360 nan 0.000 0.396 476 Y N 4.013 124.321 120.300 0.013 0.000 2.610 476 Y HA -0.024 4.574 4.550 0.080 0.000 0.332 476 Y C -0.564 175.368 175.900 0.054 0.000 1.201 476 Y CA 0.622 58.697 58.100 -0.041 0.000 1.465 476 Y CB 0.539 39.020 38.460 0.034 0.000 1.283 476 Y HN 0.489 nan 8.280 nan 0.000 0.563 477 Q N 4.857 124.098 119.800 -0.931 0.000 2.292 477 Q HA 0.173 4.537 4.340 0.039 0.000 0.270 477 Q C -1.118 174.464 176.000 -0.696 0.000 1.024 477 Q CA -0.979 54.510 55.803 -0.524 0.000 0.768 477 Q CB 1.343 29.929 28.738 -0.254 0.000 1.250 477 Q HN 0.603 nan 8.270 nan 0.000 0.447 478 N N 3.763 122.316 118.700 -0.245 0.000 2.895 478 N HA 0.075 4.838 4.740 0.039 0.000 0.277 478 N C -1.184 174.488 175.510 0.270 0.000 1.185 478 N CA 0.027 53.174 53.050 0.163 0.000 1.106 478 N CB 0.106 38.850 38.487 0.430 0.000 1.422 478 N HN 0.593 nan 8.380 nan 0.000 0.521 479 R N -0.359 120.291 120.500 0.249 0.000 2.795 479 R HA 0.664 5.027 4.340 0.039 0.000 0.268 479 R C -0.027 176.389 176.300 0.194 0.000 1.041 479 R CA -1.106 55.087 56.100 0.154 0.000 0.927 479 R CB -0.057 30.292 30.300 0.081 0.000 1.235 479 R HN 0.100 nan 8.270 nan 0.000 0.463 480 G N 0.160 108.974 108.800 0.023 0.000 2.391 480 G HA2 0.074 4.058 3.960 0.039 0.000 0.234 480 G HA3 0.074 4.058 3.960 0.039 0.000 0.234 480 G C 0.474 175.445 174.900 0.118 0.000 1.284 480 G CA 0.006 45.081 45.100 -0.042 0.000 0.873 480 G HN 0.608 nan 8.290 nan 0.000 0.549 481 T N 1.278 115.761 114.554 -0.119 0.000 2.699 481 T HA -0.088 4.285 4.350 0.039 0.000 0.268 481 T C 0.972 175.750 174.700 0.129 0.000 1.036 481 T CA 2.115 64.118 62.100 -0.160 0.000 1.147 481 T CB -0.140 68.605 68.868 -0.204 0.000 0.862 481 T HN 0.857 nan 8.240 nan 0.000 0.446 482 E N 0.489 120.745 120.200 0.094 0.000 2.299 482 E HA 0.593 4.966 4.350 0.039 0.000 0.265 482 E C -1.353 175.253 176.600 0.009 0.000 0.911 482 E CA -1.037 55.433 56.400 0.116 0.000 0.789 482 E CB 0.921 30.642 29.700 0.035 0.000 1.246 482 E HN 0.091 nan 8.360 nan 0.000 0.427 483 N N 0.487 119.221 118.700 0.056 0.000 2.238 483 N HA 0.412 5.175 4.740 0.039 0.000 0.302 483 N C -1.860 173.710 175.510 0.099 0.000 1.072 483 N CA -0.820 52.194 53.050 -0.060 0.000 0.792 483 N CB 1.472 39.827 38.487 -0.220 0.000 1.425 483 N HN 0.659 nan 8.380 nan 0.000 0.478 484 D N 1.096 121.518 120.400 0.036 0.000 2.819 484 D HA 0.352 5.015 4.640 0.039 0.000 0.232 484 D C -1.172 175.222 176.300 0.156 0.000 1.160 484 D CA -0.521 53.563 54.000 0.139 0.000 0.858 484 D CB 2.007 42.840 40.800 0.054 0.000 1.610 484 D HN 0.369 nan 8.370 nan 0.000 0.481 485 M N 2.011 121.760 119.600 0.249 0.000 2.327 485 M HA 0.504 5.007 4.480 0.039 0.000 0.298 485 M C -2.149 174.227 176.300 0.127 0.000 1.065 485 M CA -0.687 54.739 55.300 0.211 0.000 0.916 485 M CB 1.748 34.562 32.600 0.357 0.000 1.630 485 M HN 0.414 nan 8.290 nan 0.000 0.442 486 I N 5.006 125.566 120.570 -0.016 0.000 2.436 486 I HA 0.528 4.721 4.170 0.039 0.000 0.289 486 I C -0.972 174.979 176.117 -0.276 0.000 1.010 486 I CA -0.632 60.502 61.300 -0.276 0.000 1.098 486 I CB 2.089 39.827 38.000 -0.436 0.000 1.266 486 I HN 0.359 nan 8.210 nan 0.000 0.434 487 V N 6.288 125.983 119.914 -0.365 0.000 2.448 487 V HA 0.474 4.617 4.120 0.039 0.000 0.295 487 V C -0.695 175.137 176.094 -0.438 0.000 1.025 487 V CA -0.599 61.584 62.300 -0.195 0.000 0.859 487 V CB 1.359 33.206 31.823 0.041 0.000 0.988 487 V HN 0.385 nan 8.190 nan 0.000 0.431 488 F N 1.842 121.753 119.950 -0.065 0.000 2.458 488 F HA 0.447 4.997 4.527 0.038 0.000 0.336 488 F C 1.177 176.954 175.800 -0.038 0.000 1.114 488 F CA -0.495 57.459 58.000 -0.077 0.000 0.987 488 F CB 1.978 40.931 39.000 -0.078 0.000 1.130 488 F HN 0.552 nan 8.300 nan 0.000 0.458 489 S N 2.304 118.082 115.700 0.130 0.000 3.524 489 S HA -0.131 4.362 4.470 0.039 0.000 0.377 489 S C -2.455 172.176 174.600 0.053 0.000 0.949 489 S CA -0.410 57.837 58.200 0.078 0.000 1.264 489 S CB -1.831 61.422 63.200 0.087 0.000 0.918 489 S HN 0.380 nan 8.310 nan 0.000 0.517 490 P HA 0.090 nan 4.420 nan 0.000 0.269 490 P C 1.139 178.455 177.300 0.028 0.000 1.209 490 P CA 0.111 63.230 63.100 0.031 0.000 0.776 490 P CB 0.518 32.233 31.700 0.026 0.000 0.876 491 T N -2.836 111.734 114.554 0.027 0.000 3.100 491 T HA -0.024 4.349 4.350 0.039 0.000 0.253 491 T C 1.201 175.913 174.700 0.020 0.000 1.118 491 T CA 1.007 63.120 62.100 0.022 0.000 1.058 491 T CB -1.101 67.778 68.868 0.019 0.000 0.953 491 T HN 0.494 nan 8.240 nan 0.000 0.515 492 T N -1.292 113.276 114.554 0.023 0.000 3.086 492 T HA 0.378 4.751 4.350 0.039 0.000 0.250 492 T C 0.556 175.272 174.700 0.027 0.000 1.074 492 T CA -0.174 61.940 62.100 0.024 0.000 0.988 492 T CB 0.065 68.949 68.868 0.027 0.000 0.988 492 T HN 0.350 nan 8.240 nan 0.000 0.530 493 S N 0.801 116.516 115.700 0.024 0.000 2.579 493 S HA 0.332 4.825 4.470 0.039 0.000 0.272 493 S C -0.211 174.398 174.600 0.015 0.000 1.141 493 S CA -0.423 57.789 58.200 0.020 0.000 0.843 493 S CB 1.710 64.921 63.200 0.018 0.000 1.122 493 S HN 0.350 nan 8.310 nan 0.000 0.468 494 D N 1.283 121.691 120.400 0.014 0.000 2.349 494 D HA 0.031 4.694 4.640 0.039 0.000 0.215 494 D C 0.137 176.443 176.300 0.010 0.000 1.016 494 D CA -0.194 53.814 54.000 0.013 0.000 0.870 494 D CB 0.101 40.909 40.800 0.014 0.000 0.917 494 D HN 0.118 nan 8.370 nan 0.000 0.524 495 R N 1.436 121.937 120.500 0.002 0.000 2.734 495 R HA 0.170 4.533 4.340 0.039 0.000 0.266 495 R C -1.515 174.777 176.300 -0.013 0.000 1.044 495 R CA -1.961 54.133 56.100 -0.009 0.000 1.128 495 R CB -0.384 29.900 30.300 -0.027 0.000 1.010 495 R HN 0.051 nan 8.270 nan 0.000 0.461 496 P HA 0.044 nan 4.420 nan 0.000 0.230 496 P C -0.309 176.959 177.300 -0.053 0.000 1.168 496 P CA 0.536 63.642 63.100 0.010 0.000 0.793 496 P CB 0.604 32.333 31.700 0.048 0.000 0.851 497 V N -0.489 119.331 119.914 -0.158 0.000 3.012 497 V HA 0.480 4.623 4.120 0.039 0.000 0.307 497 V C -1.889 173.965 176.094 -0.400 0.000 1.166 497 V CA -1.080 60.979 62.300 -0.402 0.000 0.974 497 V CB 2.178 33.657 31.823 -0.572 0.000 1.040 497 V HN -0.271 nan 8.190 nan 0.000 0.428 498 L N 4.982 125.887 121.223 -0.531 0.000 2.422 498 L HA 1.004 5.367 4.340 0.039 0.000 0.264 498 L C -0.402 175.941 176.870 -0.878 0.000 0.984 498 L CA -0.512 53.930 54.840 -0.663 0.000 0.819 498 L CB 2.113 43.843 42.059 -0.548 0.000 1.330 498 L HN 0.871 nan 8.230 nan 0.000 0.410 499 A N 2.142 124.296 122.820 -1.110 0.000 2.572 499 A HA 0.883 5.227 4.320 0.039 0.000 0.295 499 A C -2.115 174.922 177.584 -0.912 0.000 1.072 499 A CA -0.497 51.087 52.037 -0.755 0.000 0.691 499 A CB 1.716 20.484 19.000 -0.387 0.000 1.291 499 A HN 0.674 nan 8.150 nan 0.000 0.404 500 W N 0.732 121.865 121.300 -0.278 0.000 3.083 500 W HA 0.535 5.217 4.660 0.038 0.000 0.333 500 W C -1.148 175.263 176.519 -0.179 0.000 1.217 500 W CA -0.296 56.864 57.345 -0.308 0.000 1.170 500 W CB 2.328 31.532 29.460 -0.427 0.000 1.437 500 W HN 1.030 nan 8.180 nan 0.000 0.557 501 D N -0.893 119.557 120.400 0.083 0.000 2.825 501 D HA 0.557 5.221 4.640 0.039 0.000 0.327 501 D C -1.866 174.511 176.300 0.130 0.000 1.277 501 D CA -0.632 53.440 54.000 0.121 0.000 0.950 501 D CB 1.992 42.828 40.800 0.061 0.000 1.438 501 D HN 0.139 nan 8.370 nan 0.000 0.526 502 V N -0.252 119.761 119.914 0.165 0.000 2.697 502 V HA 0.507 4.651 4.120 0.039 0.000 0.300 502 V C -1.771 174.418 176.094 0.159 0.000 1.115 502 V CA -0.473 61.936 62.300 0.181 0.000 0.912 502 V CB 1.671 33.668 31.823 0.291 0.000 1.024 502 V HN 0.574 nan 8.190 nan 0.000 0.431 503 V N 7.147 127.112 119.914 0.085 0.000 2.276 503 V HA 0.783 4.926 4.120 0.039 0.000 0.268 503 V C 0.473 176.566 176.094 -0.001 0.000 1.032 503 V CA 0.131 62.455 62.300 0.039 0.000 0.810 503 V CB 1.130 32.942 31.823 -0.018 0.000 1.060 503 V HN 1.105 nan 8.190 nan 0.000 0.446 504 A N 5.708 128.517 122.820 -0.019 0.000 2.312 504 A HA 0.860 5.204 4.320 0.039 0.000 0.326 504 A C -1.912 175.530 177.584 -0.238 0.000 1.172 504 A CA -1.643 50.294 52.037 -0.167 0.000 0.821 504 A CB 1.460 20.307 19.000 -0.256 0.000 1.166 504 A HN 0.535 nan 8.150 nan 0.000 0.493 505 P HA 0.161 nan 4.420 nan 0.000 0.222 505 P C 0.651 177.807 177.300 -0.240 0.000 1.153 505 P CA 1.453 64.281 63.100 -0.454 0.000 0.798 505 P CB 0.340 31.717 31.700 -0.539 0.000 0.796 506 G N -1.656 107.043 108.800 -0.169 0.000 2.441 506 G HA2 0.174 4.158 3.960 0.039 0.000 0.294 506 G HA3 0.174 4.158 3.960 0.039 0.000 0.294 506 G C -0.329 174.537 174.900 -0.057 0.000 1.393 506 G CA -0.257 44.801 45.100 -0.071 0.000 0.796 506 G HN -0.199 nan 8.290 nan 0.000 0.494 507 Q N 0.053 119.833 119.800 -0.032 0.000 2.079 507 Q HA 0.092 4.455 4.340 0.039 0.000 0.200 507 Q C 1.412 177.414 176.000 0.003 0.000 0.974 507 Q CA 2.024 57.778 55.803 -0.082 0.000 0.840 507 Q CB -0.148 28.500 28.738 -0.151 0.000 0.898 507 Q HN 0.608 nan 8.270 nan 0.000 0.430 508 S N -1.524 114.237 115.700 0.102 0.000 2.489 508 S HA 0.598 5.091 4.470 0.039 0.000 0.291 508 S C 0.500 175.215 174.600 0.193 0.000 1.151 508 S CA -0.283 58.027 58.200 0.184 0.000 1.082 508 S CB 1.359 64.718 63.200 0.264 0.000 1.019 508 S HN 0.421 nan 8.310 nan 0.000 0.492 509 G N 3.175 112.110 108.800 0.224 0.000 3.277 509 G HA2 0.182 4.165 3.960 0.039 0.000 0.243 509 G HA3 0.182 4.165 3.960 0.039 0.000 0.243 509 G C -0.067 175.050 174.900 0.362 0.000 1.107 509 G CA -0.357 44.889 45.100 0.243 0.000 0.771 509 G HN 0.622 nan 8.290 nan 0.000 0.544 510 F N 1.742 121.816 119.950 0.207 0.000 2.495 510 F HA 0.563 5.113 4.527 0.039 0.000 0.365 510 F C -0.086 175.759 175.800 0.075 0.000 1.090 510 F CA -0.914 57.164 58.000 0.129 0.000 1.235 510 F CB 0.548 39.603 39.000 0.092 0.000 1.119 510 F HN -0.155 nan 8.300 nan 0.000 0.562 511 I N 6.176 126.259 120.570 -0.812 0.000 2.466 511 I HA 0.427 4.620 4.170 0.039 0.000 0.289 511 I C -0.091 175.362 176.117 -1.107 0.000 1.026 511 I CA -0.997 59.854 61.300 -0.748 0.000 1.078 511 I CB 1.551 39.302 38.000 -0.414 0.000 1.249 511 I HN 0.761 nan 8.210 nan 0.000 0.429 512 A N 7.485 129.841 122.820 -0.774 0.000 2.327 512 A HA 0.441 4.784 4.320 0.039 0.000 0.255 512 A C -1.694 175.746 177.584 -0.239 0.000 1.099 512 A CA -0.944 50.844 52.037 -0.415 0.000 0.801 512 A CB -0.271 18.701 19.000 -0.047 0.000 1.062 512 A HN 0.583 nan 8.150 nan 0.000 0.496 513 P HA -0.162 nan 4.420 nan 0.000 0.216 513 P C 0.578 177.839 177.300 -0.064 0.000 1.150 513 P CA 1.712 64.773 63.100 -0.066 0.000 0.843 513 P CB -0.011 31.681 31.700 -0.013 0.000 0.787 514 D N -1.838 118.529 120.400 -0.055 0.000 2.349 514 D HA 0.050 4.713 4.640 0.039 0.000 0.224 514 D C 1.391 177.650 176.300 -0.069 0.000 1.029 514 D CA 0.777 54.747 54.000 -0.049 0.000 0.879 514 D CB -0.810 39.973 40.800 -0.029 0.000 0.906 514 D HN 0.263 nan 8.370 nan 0.000 0.528 515 G N -0.680 108.054 108.800 -0.109 0.000 2.195 515 G HA2 -0.237 3.746 3.960 0.039 0.000 0.224 515 G HA3 -0.237 3.746 3.960 0.039 0.000 0.224 515 G C 0.342 175.146 174.900 -0.161 0.000 0.990 515 G CA 0.121 45.143 45.100 -0.130 0.000 0.639 515 G HN 0.413 nan 8.290 nan 0.000 0.514 516 T N 2.493 116.963 114.554 -0.139 0.000 2.751 516 T HA 0.455 4.829 4.350 0.039 0.000 0.290 516 T C 0.980 175.567 174.700 -0.189 0.000 0.919 516 T CA 0.390 62.413 62.100 -0.128 0.000 1.136 516 T CB 1.341 70.174 68.868 -0.058 0.000 0.875 516 T HN 1.421 nan 8.240 nan 0.000 0.532 517 V N 1.585 121.345 119.914 -0.257 0.000 2.881 517 V HA 0.352 4.495 4.120 0.039 0.000 0.303 517 V C 0.366 176.382 176.094 -0.130 0.000 1.070 517 V CA -1.112 60.953 62.300 -0.392 0.000 1.074 517 V CB 0.802 32.133 31.823 -0.820 0.000 1.012 517 V HN 0.731 nan 8.190 nan 0.000 0.482 518 D N 2.363 122.777 120.400 0.023 0.000 2.382 518 D HA 0.117 4.780 4.640 0.039 0.000 0.240 518 D C 1.446 177.781 176.300 0.060 0.000 1.146 518 D CA 0.426 54.514 54.000 0.148 0.000 0.897 518 D CB 1.052 42.028 40.800 0.294 0.000 1.197 518 D HN 0.828 nan 8.370 nan 0.000 0.432 519 K N 1.048 121.417 120.400 -0.052 0.000 2.211 519 K HA -0.223 4.121 4.320 0.039 0.000 0.204 519 K C 0.442 176.832 176.600 -0.350 0.000 1.047 519 K CA 1.450 57.600 56.287 -0.229 0.000 0.935 519 K CB -0.290 31.998 32.500 -0.352 0.000 0.728 519 K HN 0.536 nan 8.250 nan 0.000 0.452 520 H N -1.170 117.971 119.070 0.118 0.000 2.503 520 H HA 0.109 4.688 4.556 0.038 0.000 0.296 520 H C 0.204 175.607 175.328 0.126 0.000 1.097 520 H CA -0.523 55.581 56.048 0.094 0.000 1.055 520 H CB 0.252 30.049 29.762 0.059 0.000 1.580 520 H HN 0.236 nan 8.280 nan 0.000 0.546 521 Y N 1.910 122.252 120.300 0.071 0.000 2.395 521 Y HA -0.073 4.502 4.550 0.042 0.000 0.293 521 Y C 1.314 177.217 175.900 0.004 0.000 1.123 521 Y CA 1.291 59.417 58.100 0.043 0.000 1.227 521 Y CB 0.743 39.216 38.460 0.022 0.000 1.012 521 Y HN 0.407 nan 8.280 nan 0.000 0.552 522 E N -1.543 118.710 120.200 0.088 0.000 2.858 522 E HA 0.052 4.425 4.350 0.039 0.000 0.195 522 E C 0.033 176.634 176.600 0.003 0.000 0.952 522 E CA 0.415 56.803 56.400 -0.021 0.000 1.294 522 E CB -0.386 29.354 29.700 0.066 0.000 1.048 522 E HN 0.412 nan 8.360 nan 0.000 0.485 523 D N 1.046 121.475 120.400 0.049 0.000 2.349 523 D HA -0.086 4.577 4.640 0.039 0.000 0.224 523 D C 1.171 177.500 176.300 0.049 0.000 1.029 523 D CA 0.193 54.233 54.000 0.068 0.000 0.879 523 D CB 0.201 41.079 40.800 0.130 0.000 0.906 523 D HN 0.315 nan 8.370 nan 0.000 0.528 524 Q N -0.711 119.095 119.800 0.009 0.000 2.189 524 Q HA 0.175 4.538 4.340 0.039 0.000 0.223 524 Q C 1.266 177.272 176.000 0.009 0.000 0.828 524 Q CA -0.390 55.425 55.803 0.020 0.000 0.967 524 Q CB 0.589 29.339 28.738 0.019 0.000 1.139 524 Q HN 0.061 nan 8.270 nan 0.000 0.497 525 L N 1.326 122.514 121.223 -0.059 0.000 1.994 525 L HA -0.169 4.194 4.340 0.039 0.000 0.208 525 L C 1.977 178.866 176.870 0.032 0.000 1.071 525 L CA 1.910 56.694 54.840 -0.093 0.000 0.745 525 L CB -0.166 41.789 42.059 -0.173 0.000 0.892 525 L HN -0.009 nan 8.230 nan 0.000 0.431 526 K N -1.081 119.338 120.400 0.032 0.000 2.097 526 K HA -0.161 4.182 4.320 0.039 0.000 0.205 526 K C 2.100 178.731 176.600 0.052 0.000 1.050 526 K CA 1.590 57.904 56.287 0.044 0.000 0.938 526 K CB -0.560 31.961 32.500 0.035 0.000 0.718 526 K HN 0.368 nan 8.250 nan 0.000 0.442 527 M N -0.239 119.400 119.600 0.064 0.000 2.108 527 M HA -0.243 4.260 4.480 0.039 0.000 0.261 527 M C 2.167 178.518 176.300 0.086 0.000 1.066 527 M CA 1.609 56.951 55.300 0.070 0.000 1.107 527 M CB -0.262 32.384 32.600 0.076 0.000 1.356 527 M HN 0.091 nan 8.290 nan 0.000 0.406 528 Y N 0.864 121.167 120.300 0.005 0.000 2.114 528 Y HA -0.313 4.256 4.550 0.031 0.000 0.284 528 Y C 2.318 178.132 175.900 -0.143 0.000 1.143 528 Y CA 2.540 60.640 58.100 -0.000 0.000 1.135 528 Y CB -0.479 38.032 38.460 0.085 0.000 0.980 528 Y HN 0.409 nan 8.280 nan 0.000 0.499 529 E N 0.166 120.354 120.200 -0.021 0.000 2.118 529 E HA -0.261 4.112 4.350 0.039 0.000 0.195 529 E C 1.126 177.506 176.600 -0.366 0.000 0.992 529 E CA 1.502 57.793 56.400 -0.182 0.000 0.804 529 E CB -0.348 29.352 29.700 -0.001 0.000 0.741 529 E HN 0.678 nan 8.360 nan 0.000 0.458 530 N N -0.445 118.141 118.700 -0.191 0.000 2.276 530 N HA -0.057 4.706 4.740 0.039 0.000 0.212 530 N C -0.525 175.043 175.510 0.097 0.000 1.127 530 N CA 0.013 53.035 53.050 -0.046 0.000 0.834 530 N CB -0.428 38.084 38.487 0.042 0.000 1.014 530 N HN 0.200 nan 8.380 nan 0.000 0.491 531 F N -1.822 118.127 119.950 -0.003 0.000 3.018 531 F HA -0.172 4.378 4.527 0.039 0.000 0.287 531 F C 1.159 177.103 175.800 0.242 0.000 0.813 531 F CA 0.445 58.499 58.000 0.090 0.000 1.209 531 F CB -1.793 37.251 39.000 0.074 0.000 1.321 531 F HN 0.280 nan 8.300 nan 0.000 0.477 532 G N 0.373 109.290 108.800 0.196 0.000 2.563 532 G HA2 0.722 4.705 3.960 0.039 0.000 0.283 532 G HA3 0.722 4.705 3.960 0.039 0.000 0.283 532 G C -0.119 174.821 174.900 0.067 0.000 1.309 532 G CA -0.266 44.884 45.100 0.083 0.000 1.022 532 G HN 0.482 nan 8.290 nan 0.000 0.501 533 R N -1.287 119.156 120.500 -0.095 0.000 2.664 533 R HA 0.470 4.833 4.340 0.039 0.000 0.266 533 R C -1.193 175.073 176.300 -0.057 0.000 1.046 533 R CA -1.087 54.940 56.100 -0.123 0.000 0.885 533 R CB 1.299 31.288 30.300 -0.519 0.000 1.254 533 R HN 0.687 nan 8.270 nan 0.000 0.465 534 K N 0.841 121.242 120.400 0.003 0.000 2.156 534 K HA 0.493 4.836 4.320 0.039 0.000 0.250 534 K C -0.718 175.817 176.600 -0.109 0.000 0.955 534 K CA -0.852 55.420 56.287 -0.026 0.000 0.855 534 K CB 2.045 34.508 32.500 -0.060 0.000 1.101 534 K HN 0.436 nan 8.250 nan 0.000 0.434 535 S N 1.734 117.202 115.700 -0.387 0.000 2.549 535 S HA 0.156 4.649 4.470 0.039 0.000 0.279 535 S C -0.056 173.854 174.600 -1.150 0.000 1.321 535 S CA -0.669 56.919 58.200 -1.020 0.000 1.054 535 S CB 0.057 62.265 63.200 -1.653 0.000 0.899 535 S HN 0.389 nan 8.310 nan 0.000 0.497 536 L N 3.694 124.342 121.223 -0.958 0.000 2.278 536 L HA 0.331 4.694 4.340 0.039 0.000 0.287 536 L C -0.504 175.953 176.870 -0.689 0.000 1.072 536 L CA -0.324 54.120 54.840 -0.659 0.000 0.819 536 L CB 0.370 42.220 42.059 -0.348 0.000 1.176 536 L HN 0.689 nan 8.230 nan 0.000 0.435 537 W N 4.235 125.434 121.300 -0.169 0.000 2.375 537 W HA 0.369 5.053 4.660 0.041 0.000 0.336 537 W C 0.533 177.009 176.519 -0.072 0.000 1.160 537 W CA -0.703 56.559 57.345 -0.139 0.000 1.266 537 W CB 1.260 30.646 29.460 -0.124 0.000 1.195 537 W HN 0.365 nan 8.180 nan 0.000 0.599 538 L N 1.291 122.643 121.223 0.215 0.000 2.664 538 L HA 0.200 4.563 4.340 0.039 0.000 0.198 538 L C 1.321 178.228 176.870 0.061 0.000 1.057 538 L CA 0.837 55.761 54.840 0.140 0.000 0.871 538 L CB -0.535 41.583 42.059 0.098 0.000 1.364 538 L HN 0.371 nan 8.230 nan 0.000 0.483 539 T N -2.180 112.407 114.554 0.055 0.000 2.860 539 T HA 0.106 4.479 4.350 0.039 0.000 0.299 539 T C 1.033 175.679 174.700 -0.091 0.000 1.045 539 T CA -0.188 61.902 62.100 -0.017 0.000 1.071 539 T CB 0.810 69.681 68.868 0.005 0.000 0.985 539 T HN 0.227 nan 8.240 nan 0.000 0.537 540 K N 0.916 121.244 120.400 -0.120 0.000 2.103 540 K HA -0.174 4.169 4.320 0.039 0.000 0.207 540 K C 2.537 179.072 176.600 -0.108 0.000 1.048 540 K CA 1.725 57.931 56.287 -0.134 0.000 0.930 540 K CB -0.148 32.291 32.500 -0.101 0.000 0.716 540 K HN 0.613 nan 8.250 nan 0.000 0.444 541 Q N 0.632 120.380 119.800 -0.088 0.000 2.119 541 Q HA -0.124 4.239 4.340 0.039 0.000 0.201 541 Q C 1.544 177.456 176.000 -0.146 0.000 0.972 541 Q CA 1.371 57.114 55.803 -0.100 0.000 0.847 541 Q CB 0.057 28.750 28.738 -0.076 0.000 0.903 541 Q HN 0.239 nan 8.270 nan 0.000 0.433 542 D N -0.581 119.735 120.400 -0.140 0.000 2.149 542 D HA -0.087 4.576 4.640 0.039 0.000 0.201 542 D C 1.849 177.932 176.300 -0.362 0.000 0.972 542 D CA 0.758 54.599 54.000 -0.264 0.000 0.835 542 D CB -0.052 40.664 40.800 -0.139 0.000 0.966 542 D HN 0.054 nan 8.370 nan 0.000 0.476 543 V N 1.020 120.822 119.914 -0.187 0.000 2.295 543 V HA -0.235 3.908 4.120 0.039 0.000 0.246 543 V C 2.460 178.462 176.094 -0.152 0.000 1.049 543 V CA 1.778 63.997 62.300 -0.135 0.000 1.024 543 V CB -0.411 31.375 31.823 -0.061 0.000 0.648 543 V HN 0.113 nan 8.190 nan 0.000 0.447 544 E N 0.961 121.070 120.200 -0.151 0.000 2.110 544 E HA -0.172 4.201 4.350 0.039 0.000 0.193 544 E C 2.043 178.523 176.600 -0.200 0.000 0.988 544 E CA 1.614 57.930 56.400 -0.140 0.000 0.804 544 E CB -0.475 29.154 29.700 -0.117 0.000 0.745 544 E HN 0.517 nan 8.360 nan 0.000 0.458 545 A N -0.634 122.010 122.820 -0.293 0.000 2.067 545 A HA -0.119 4.224 4.320 0.039 0.000 0.219 545 A C 0.993 178.152 177.584 -0.709 0.000 1.158 545 A CA 1.579 53.339 52.037 -0.463 0.000 0.661 545 A CB -0.565 18.119 19.000 -0.526 0.000 0.801 545 A HN 0.425 nan 8.150 nan 0.000 0.452 546 H N -1.420 117.432 119.070 -0.363 0.000 2.512 546 H HA 0.252 4.832 4.556 0.039 0.000 0.276 546 H C 0.174 175.425 175.328 -0.128 0.000 1.126 546 H CA -0.255 55.631 56.048 -0.270 0.000 1.060 546 H CB 0.206 29.680 29.762 -0.480 0.000 1.646 546 H HN 0.386 nan 8.280 nan 0.000 0.571 547 K N 1.501 121.862 120.400 -0.066 0.000 2.368 547 K HA -0.022 4.321 4.320 0.039 0.000 0.282 547 K C 0.909 177.510 176.600 0.001 0.000 1.035 547 K CA 0.089 56.363 56.287 -0.022 0.000 0.973 547 K CB 0.955 33.428 32.500 -0.044 0.000 0.957 547 K HN 0.401 nan 8.250 nan 0.000 0.474 548 E N 2.294 122.513 120.200 0.031 0.000 2.206 548 E HA -0.011 4.362 4.350 0.039 0.000 0.195 548 E C -0.535 176.089 176.600 0.039 0.000 0.935 548 E CA 0.265 56.695 56.400 0.051 0.000 0.875 548 E CB 0.414 30.174 29.700 0.101 0.000 0.841 548 E HN 0.703 nan 8.360 nan 0.000 0.477 549 S N -0.558 115.161 115.700 0.032 0.000 2.615 549 S HA 0.423 4.917 4.470 0.039 0.000 0.269 549 S C -1.261 173.346 174.600 0.013 0.000 1.161 549 S CA -1.014 57.200 58.200 0.023 0.000 0.817 549 S CB 1.751 64.971 63.200 0.033 0.000 1.131 549 S HN 0.226 nan 8.310 nan 0.000 0.467 550 Q N -0.067 119.737 119.800 0.006 0.000 2.435 550 Q HA 0.745 5.109 4.340 0.039 0.000 0.282 550 Q C -1.746 174.251 176.000 -0.005 0.000 1.020 550 Q CA -0.808 54.995 55.803 0.000 0.000 0.820 550 Q CB 1.975 30.710 28.738 -0.005 0.000 1.436 550 Q HN 0.760 nan 8.270 nan 0.000 0.395 551 E N 0.770 120.962 120.200 -0.013 0.000 2.317 551 E HA 0.612 4.986 4.350 0.039 0.000 0.270 551 E C -1.626 174.946 176.600 -0.048 0.000 0.885 551 E CA -1.036 55.349 56.400 -0.025 0.000 0.760 551 E CB 2.722 32.406 29.700 -0.026 0.000 1.227 551 E HN 0.448 nan 8.360 nan 0.000 0.434 552 V N 4.545 124.412 119.914 -0.079 0.000 2.444 552 V HA 0.404 4.547 4.120 0.039 0.000 0.294 552 V C -0.440 175.473 176.094 -0.301 0.000 1.022 552 V CA -0.623 61.578 62.300 -0.165 0.000 0.850 552 V CB 1.180 32.914 31.823 -0.148 0.000 0.992 552 V HN 0.531 nan 8.190 nan 0.000 0.426 553 L N 4.516 125.538 121.223 -0.334 0.000 2.334 553 L HA 0.658 5.021 4.340 0.039 0.000 0.272 553 L C -0.800 175.770 176.870 -0.499 0.000 1.020 553 L CA -0.764 53.885 54.840 -0.317 0.000 0.812 553 L CB 1.691 43.673 42.059 -0.129 0.000 1.264 553 L HN 0.666 nan 8.230 nan 0.000 0.439 554 H N 1.014 120.088 119.070 0.006 0.000 2.887 554 H HA 0.569 5.149 4.556 0.039 0.000 0.300 554 H C -1.141 174.191 175.328 0.005 0.000 1.038 554 H CA -0.523 55.529 56.048 0.007 0.000 1.352 554 H CB 1.588 31.353 29.762 0.005 0.000 1.473 554 H HN 0.187 nan 8.280 nan 0.000 0.503 555 V N 2.853 122.818 119.914 0.084 0.000 2.709 555 V HA 0.300 4.444 4.120 0.039 0.000 0.308 555 V C -0.406 175.713 176.094 0.043 0.000 1.062 555 V CA -0.939 61.392 62.300 0.050 0.000 0.901 555 V CB 2.283 34.119 31.823 0.020 0.000 1.003 555 V HN 0.707 nan 8.190 nan 0.000 0.425 556 Q N 2.579 122.400 119.800 0.034 0.000 2.316 556 Q HA 0.508 4.871 4.340 0.039 0.000 0.264 556 Q C -0.224 175.786 176.000 0.018 0.000 0.987 556 Q CA -0.620 55.198 55.803 0.026 0.000 0.852 556 Q CB 2.793 31.545 28.738 0.023 0.000 1.287 556 Q HN 0.676 nan 8.270 nan 0.000 0.448 557 R N 0.000 120.510 120.500 0.016 0.000 2.786 557 R HA 0.000 4.363 4.340 0.039 0.000 0.208 557 R CA 0.000 56.107 56.100 0.012 0.000 0.921 557 R CB 0.000 30.307 30.300 0.012 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535