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 1jx9_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNMWVIGKSK AQDAKAIMVN GPQAGWYAPA YTYGIGLHGA GYDVTGNTPF DATA SEQUENCE AYPGLVFGHN GVISWGSTAG FGDDVDIFAE RLSAEKPGYY LHNGKWVKML DATA SEQUENCE SREETITVKN GQAETFTVWR TVHGNILQTD QTTQTAYAKS RAWDGKELAS DATA SEQUENCE LLAWTHQMKA KNWQEWTQQA AKQALTINWY YADVNGNIGY VHTGAYPDRQ DATA SEQUENCE SGHDPRLPVP GTGKWDWKGL LPFEMNPKVY NPQSGYIANW NNSPQKDYPA 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 0.000 174.784 174.600 0.306 0.000 1.055 1 S CA 0.000 58.413 58.200 0.356 0.000 1.107 1 S CB 0.000 63.414 63.200 0.357 0.000 0.593 2 N N 1.092 119.750 118.700 -0.071 0.000 2.457 2 N HA 0.911 5.745 4.740 0.156 0.000 0.290 2 N C -0.766 174.590 175.510 -0.258 0.000 1.232 2 N CA -0.914 51.994 53.050 -0.237 0.000 0.852 2 N CB 1.030 39.023 38.487 -0.824 0.000 1.313 2 N HN 0.552 nan 8.380 nan 0.000 0.522 3 M N -0.412 119.050 119.600 -0.230 0.000 2.426 3 M HA 0.561 5.135 4.480 0.156 0.000 0.289 3 M C -2.568 173.633 176.300 -0.163 0.000 1.168 3 M CA -0.393 54.623 55.300 -0.475 0.000 0.933 3 M CB 1.439 33.604 32.600 -0.724 0.000 1.750 3 M HN 0.788 nan 8.290 nan 0.000 0.494 4 W N 3.585 124.759 121.300 -0.209 0.000 2.957 4 W HA 0.813 5.566 4.660 0.155 0.000 0.336 4 W C -2.125 174.363 176.519 -0.052 0.000 1.087 4 W CA -1.226 56.053 57.345 -0.109 0.000 1.235 4 W CB 0.689 30.080 29.460 -0.116 0.000 1.399 4 W HN 0.499 nan 8.180 nan 0.000 0.480 5 V N 4.923 124.948 119.914 0.184 0.000 2.409 5 V HA 0.443 4.657 4.120 0.156 0.000 0.291 5 V C -0.209 176.012 176.094 0.211 0.000 1.020 5 V CA -0.989 61.406 62.300 0.158 0.000 0.848 5 V CB 1.304 33.239 31.823 0.187 0.000 0.990 5 V HN 0.616 nan 8.190 nan 0.000 0.430 6 I N 4.210 124.885 120.570 0.176 0.000 2.330 6 I HA 0.577 4.841 4.170 0.156 0.000 0.289 6 I C 1.046 177.230 176.117 0.113 0.000 1.001 6 I CA -0.012 61.384 61.300 0.159 0.000 1.193 6 I CB 1.560 39.642 38.000 0.136 0.000 1.345 6 I HN 0.731 nan 8.210 nan 0.000 0.461 7 G N 4.051 112.907 108.800 0.092 0.000 2.557 7 G HA2 0.169 4.223 3.960 0.156 0.000 0.292 7 G HA3 0.169 4.223 3.960 0.156 0.000 0.292 7 G C 0.709 175.629 174.900 0.033 0.000 1.237 7 G CA -0.457 44.668 45.100 0.043 0.000 0.978 7 G HN 0.698 nan 8.290 nan 0.000 0.498 8 K N -0.643 119.762 120.400 0.008 0.000 2.089 8 K HA -0.216 4.197 4.320 0.156 0.000 0.210 8 K C 2.682 179.286 176.600 0.008 0.000 1.048 8 K CA 2.179 58.470 56.287 0.006 0.000 0.926 8 K CB -0.268 32.225 32.500 -0.012 0.000 0.714 8 K HN 0.498 nan 8.250 nan 0.000 0.448 9 S N -0.185 115.516 115.700 0.002 0.000 2.474 9 S HA -0.077 4.486 4.470 0.156 0.000 0.235 9 S C 1.364 175.975 174.600 0.019 0.000 0.997 9 S CA 0.945 59.148 58.200 0.006 0.000 0.949 9 S CB 0.056 63.255 63.200 -0.001 0.000 0.766 9 S HN 0.304 nan 8.310 nan 0.000 0.517 10 K N 0.323 120.741 120.400 0.031 0.000 2.477 10 K HA 0.436 4.849 4.320 0.156 0.000 0.208 10 K C -0.001 176.614 176.600 0.025 0.000 1.117 10 K CA 0.189 56.495 56.287 0.031 0.000 1.039 10 K CB 1.190 33.724 32.500 0.057 0.000 0.937 10 K HN 0.373 nan 8.250 nan 0.000 0.570 11 A N 1.553 124.391 122.820 0.031 0.000 2.309 11 A HA 0.338 4.751 4.320 0.156 0.000 0.298 11 A C -0.582 177.015 177.584 0.022 0.000 1.165 11 A CA -0.146 51.911 52.037 0.033 0.000 0.821 11 A CB 0.836 19.864 19.000 0.048 0.000 1.102 11 A HN 0.063 nan 8.150 nan 0.000 0.500 12 Q N 1.451 121.261 119.800 0.016 0.000 2.293 12 Q HA 0.424 4.858 4.340 0.156 0.000 0.261 12 Q C -0.687 175.322 176.000 0.015 0.000 0.960 12 Q CA 0.120 55.929 55.803 0.010 0.000 0.882 12 Q CB 0.870 29.607 28.738 -0.002 0.000 1.275 12 Q HN 0.731 nan 8.270 nan 0.000 0.445 13 D N 1.393 121.803 120.400 0.016 0.000 2.945 13 D HA -0.204 4.530 4.640 0.156 0.000 0.225 13 D C -0.921 175.398 176.300 0.032 0.000 1.158 13 D CA 1.415 55.428 54.000 0.021 0.000 0.805 13 D CB -1.302 39.508 40.800 0.017 0.000 1.098 13 D HN 0.661 nan 8.370 nan 0.000 0.426 14 A N -1.305 121.537 122.820 0.037 0.000 2.515 14 A HA 0.534 4.947 4.320 0.156 0.000 0.292 14 A C 0.240 177.857 177.584 0.055 0.000 1.065 14 A CA -0.552 51.516 52.037 0.053 0.000 0.641 14 A CB 0.946 19.982 19.000 0.060 0.000 1.306 14 A HN -0.100 nan 8.150 nan 0.000 0.441 15 K N -0.499 119.946 120.400 0.076 0.000 2.335 15 K HA 0.533 4.947 4.320 0.156 0.000 0.195 15 K C 0.391 177.036 176.600 0.074 0.000 1.058 15 K CA 1.132 57.457 56.287 0.062 0.000 0.988 15 K CB 0.983 33.513 32.500 0.051 0.000 0.880 15 K HN 1.034 nan 8.250 nan 0.000 0.513 16 A N 1.159 124.055 122.820 0.126 0.000 2.589 16 A HA 0.675 5.088 4.320 0.156 0.000 0.296 16 A C -1.567 176.107 177.584 0.151 0.000 1.062 16 A CA -0.694 51.428 52.037 0.142 0.000 0.686 16 A CB 1.238 20.336 19.000 0.163 0.000 1.282 16 A HN 0.087 nan 8.150 nan 0.000 0.404 17 I N 1.499 122.139 120.570 0.117 0.000 2.619 17 I HA 0.545 4.809 4.170 0.156 0.000 0.292 17 I C -0.551 175.600 176.117 0.057 0.000 1.100 17 I CA -0.250 61.096 61.300 0.078 0.000 1.043 17 I CB 2.338 40.389 38.000 0.086 0.000 1.239 17 I HN 0.775 nan 8.210 nan 0.000 0.420 18 M N 7.049 126.644 119.600 -0.007 0.000 2.197 18 M HA 0.646 5.220 4.480 0.156 0.000 0.301 18 M C -2.091 174.102 176.300 -0.178 0.000 0.987 18 M CA -0.564 54.692 55.300 -0.073 0.000 0.921 18 M CB 1.768 34.349 32.600 -0.031 0.000 1.569 18 M HN 0.344 nan 8.290 nan 0.000 0.431 19 V N 5.008 124.662 119.914 -0.433 0.000 2.443 19 V HA 0.453 4.666 4.120 0.156 0.000 0.293 19 V C -0.826 174.737 176.094 -0.884 0.000 1.021 19 V CA -0.685 61.227 62.300 -0.647 0.000 0.848 19 V CB 1.764 33.043 31.823 -0.907 0.000 0.998 19 V HN 0.939 nan 8.190 nan 0.000 0.424 20 N N 2.791 121.163 118.700 -0.547 0.000 2.342 20 N HA 0.703 5.536 4.740 0.156 0.000 0.293 20 N C -0.073 175.172 175.510 -0.442 0.000 1.026 20 N CA -0.396 52.390 53.050 -0.440 0.000 0.857 20 N CB 1.907 40.301 38.487 -0.155 0.000 1.256 20 N HN 0.869 nan 8.380 nan 0.000 0.484 21 G N 3.398 111.958 108.800 -0.401 0.000 4.138 21 G HA2 0.274 4.327 3.960 0.156 0.000 0.335 21 G HA3 0.274 4.327 3.960 0.156 0.000 0.335 21 G C -2.802 171.993 174.900 -0.174 0.000 1.517 21 G CA -0.901 44.015 45.100 -0.307 0.000 0.960 21 G HN 0.403 nan 8.290 nan 0.000 0.493 22 P HA 0.103 nan 4.420 nan 0.000 0.271 22 P C -0.673 176.587 177.300 -0.068 0.000 1.216 22 P CA 0.256 63.354 63.100 -0.003 0.000 0.771 22 P CB 1.507 33.233 31.700 0.043 0.000 0.864 23 Q N 1.778 121.563 119.800 -0.025 0.000 2.401 23 Q HA 0.507 4.940 4.340 0.156 0.000 0.260 23 Q C 0.081 175.921 176.000 -0.266 0.000 1.034 23 Q CA -0.514 55.180 55.803 -0.182 0.000 0.737 23 Q CB 1.610 30.348 28.738 -0.000 0.000 1.227 23 Q HN 0.494 nan 8.270 nan 0.000 0.488 24 A N 2.049 124.546 122.820 -0.537 0.000 2.538 24 A HA 0.637 5.051 4.320 0.156 0.000 0.269 24 A C 0.675 178.011 177.584 -0.413 0.000 1.231 24 A CA 0.283 51.995 52.037 -0.541 0.000 0.948 24 A CB 0.400 18.768 19.000 -1.054 0.000 1.110 24 A HN 0.860 nan 8.150 nan 0.000 0.529 25 G N -1.467 106.887 108.800 -0.744 0.000 2.631 25 G HA2 -0.105 3.948 3.960 0.156 0.000 0.504 25 G HA3 -0.105 3.948 3.960 0.156 0.000 0.504 25 G C -0.785 173.310 174.900 -1.342 0.000 1.306 25 G CA -0.484 44.110 45.100 -0.843 0.000 0.897 25 G HN 0.517 nan 8.290 nan 0.000 0.520 26 W N -0.161 120.520 121.300 -1.031 0.000 2.587 26 W HA 0.669 5.458 4.660 0.215 0.000 0.324 26 W C -0.899 174.953 176.519 -1.113 0.000 1.040 26 W CA -0.591 56.171 57.345 -0.971 0.000 1.222 26 W CB 1.902 30.737 29.460 -1.042 0.000 1.381 26 W HN 0.545 nan 8.180 nan 0.000 0.483 27 Y N 0.585 120.983 120.300 0.164 0.000 2.553 27 Y HA 0.636 5.265 4.550 0.132 0.000 0.347 27 Y C -0.113 175.922 175.900 0.224 0.000 1.019 27 Y CA -1.422 56.789 58.100 0.184 0.000 1.032 27 Y CB 1.700 40.240 38.460 0.133 0.000 1.284 27 Y HN 0.373 nan 8.280 nan 0.000 0.466 28 A N 3.411 126.410 122.820 0.299 0.000 2.335 28 A HA 0.756 5.170 4.320 0.156 0.000 0.304 28 A C -2.848 174.803 177.584 0.111 0.000 1.118 28 A CA -1.946 50.170 52.037 0.132 0.000 0.757 28 A CB 0.984 20.020 19.000 0.059 0.000 1.188 28 A HN 0.395 nan 8.150 nan 0.000 0.460 29 P HA 0.311 nan 4.420 nan 0.000 0.275 29 P C 0.336 177.678 177.300 0.070 0.000 1.270 29 P CA -0.062 63.038 63.100 0.001 0.000 0.791 29 P CB 0.521 32.223 31.700 0.004 0.000 1.089 30 A N -0.202 122.641 122.820 0.039 0.000 2.587 30 A HA -0.139 4.274 4.320 0.156 0.000 0.233 30 A C 1.098 178.728 177.584 0.078 0.000 1.049 30 A CA 0.129 52.217 52.037 0.085 0.000 0.754 30 A CB -1.005 18.015 19.000 0.033 0.000 0.977 30 A HN 0.674 nan 8.150 nan 0.000 0.509 31 Y N 2.644 122.944 120.300 -0.001 0.000 2.242 31 Y HA -0.038 4.603 4.550 0.152 0.000 0.291 31 Y C 1.622 177.400 175.900 -0.204 0.000 1.137 31 Y CA 1.988 60.017 58.100 -0.118 0.000 1.181 31 Y CB -0.203 38.261 38.460 0.006 0.000 0.989 31 Y HN 0.783 nan 8.280 nan 0.000 0.527 32 T N -2.341 112.146 114.554 -0.112 0.000 2.948 32 T HA 0.358 4.801 4.350 0.156 0.000 0.285 32 T C -1.557 173.127 174.700 -0.025 0.000 1.019 32 T CA -0.622 61.383 62.100 -0.158 0.000 1.013 32 T CB 1.808 70.681 68.868 0.008 0.000 1.117 32 T HN 0.142 nan 8.240 nan 0.000 0.533 33 Y N 0.040 120.251 120.300 -0.148 0.000 2.338 33 Y HA 0.571 5.212 4.550 0.151 0.000 0.333 33 Y C 0.221 176.084 175.900 -0.061 0.000 0.968 33 Y CA -0.774 57.264 58.100 -0.104 0.000 1.123 33 Y CB 1.336 39.719 38.460 -0.128 0.000 1.165 33 Y HN 1.122 nan 8.280 nan 0.000 0.452 34 G N 5.760 114.219 108.800 -0.568 0.000 2.361 34 G HA2 0.437 4.491 3.960 0.156 0.000 0.260 34 G HA3 0.437 4.491 3.960 0.156 0.000 0.260 34 G C -1.419 173.201 174.900 -0.467 0.000 1.261 34 G CA -0.031 44.823 45.100 -0.410 0.000 0.897 34 G HN 0.610 nan 8.290 nan 0.000 0.499 35 I N 1.237 121.701 120.570 -0.176 0.000 2.775 35 I HA 0.724 4.987 4.170 0.156 0.000 0.295 35 I C -0.184 175.899 176.117 -0.056 0.000 1.287 35 I CA -0.673 60.588 61.300 -0.066 0.000 1.029 35 I CB 2.271 40.324 38.000 0.087 0.000 1.282 35 I HN 0.677 nan 8.210 nan 0.000 0.426 36 G N 7.074 115.847 108.800 -0.046 0.000 2.590 36 G HA2 0.694 4.748 3.960 0.156 0.000 0.310 36 G HA3 0.694 4.748 3.960 0.156 0.000 0.310 36 G C -1.863 172.891 174.900 -0.243 0.000 1.347 36 G CA -0.554 44.483 45.100 -0.106 0.000 0.963 36 G HN 0.594 nan 8.290 nan 0.000 0.494 37 L N 2.734 123.657 121.223 -0.499 0.000 2.362 37 L HA 0.556 4.989 4.340 0.156 0.000 0.275 37 L C -0.841 175.653 176.870 -0.627 0.000 0.998 37 L CA -1.003 53.601 54.840 -0.395 0.000 0.820 37 L CB 2.328 44.250 42.059 -0.229 0.000 1.270 37 L HN 0.484 nan 8.230 nan 0.000 0.415 38 H N 2.673 121.796 119.070 0.088 0.000 3.177 38 H HA 0.649 5.299 4.556 0.157 0.000 0.314 38 H C -0.093 175.296 175.328 0.102 0.000 1.059 38 H CA -0.554 55.554 56.048 0.101 0.000 1.515 38 H CB 1.991 31.793 29.762 0.067 0.000 1.672 38 H HN 0.831 nan 8.280 nan 0.000 0.514 39 G N 0.450 109.377 108.800 0.212 0.000 2.326 39 G HA2 0.383 4.436 3.960 0.156 0.000 0.413 39 G HA3 0.383 4.436 3.960 0.156 0.000 0.413 39 G C -0.238 174.777 174.900 0.193 0.000 1.444 39 G CA -0.334 44.865 45.100 0.165 0.000 1.002 39 G HN 1.019 nan 8.290 nan 0.000 0.649 40 A N -1.026 121.874 122.820 0.133 0.000 2.687 40 A HA 0.383 4.796 4.320 0.156 0.000 0.299 40 A C 2.535 180.146 177.584 0.045 0.000 1.497 40 A CA 2.147 54.257 52.037 0.122 0.000 0.751 40 A CB -1.507 17.605 19.000 0.186 0.000 1.048 40 A HN 3.261 nan 8.150 nan 0.000 0.464 41 G N -3.601 105.185 108.800 -0.023 0.000 2.199 41 G HA2 -0.285 3.769 3.960 0.156 0.000 0.254 41 G HA3 -0.285 3.769 3.960 0.156 0.000 0.254 41 G C 0.021 174.752 174.900 -0.282 0.000 0.982 41 G CA 0.901 45.890 45.100 -0.185 0.000 0.632 41 G HN 1.583 nan 8.290 nan 0.000 0.529 42 Y N 0.105 120.444 120.300 0.065 0.000 2.457 42 Y HA 0.655 5.298 4.550 0.156 0.000 0.333 42 Y C 0.094 176.036 175.900 0.070 0.000 1.119 42 Y CA -0.866 57.270 58.100 0.061 0.000 1.143 42 Y CB 2.077 40.551 38.460 0.024 0.000 1.230 42 Y HN 0.038 nan 8.280 nan 0.000 0.469 43 D N 1.490 122.043 120.400 0.256 0.000 2.634 43 D HA 0.372 5.105 4.640 0.156 0.000 0.236 43 D C -1.745 174.656 176.300 0.169 0.000 1.323 43 D CA -0.129 54.004 54.000 0.222 0.000 0.884 43 D CB 0.398 41.347 40.800 0.248 0.000 1.496 43 D HN 0.405 nan 8.370 nan 0.000 0.525 44 V N -0.472 119.435 119.914 -0.011 0.000 3.160 44 V HA 0.986 5.200 4.120 0.156 0.000 0.310 44 V C -0.683 175.327 176.094 -0.140 0.000 1.181 44 V CA -0.486 61.822 62.300 0.014 0.000 1.047 44 V CB 2.024 33.995 31.823 0.247 0.000 1.068 44 V HN 0.284 nan 8.190 nan 0.000 0.441 45 T N 0.050 114.480 114.554 -0.206 0.000 2.889 45 T HA 0.877 5.320 4.350 0.156 0.000 0.315 45 T C -0.234 174.325 174.700 -0.235 0.000 1.291 45 T CA 0.747 62.722 62.100 -0.209 0.000 1.028 45 T CB 1.115 69.842 68.868 -0.235 0.000 1.235 45 T HN 2.625 nan 8.240 nan 0.000 0.491 46 G N 2.907 111.622 108.800 -0.140 0.000 2.334 46 G HA2 0.352 4.405 3.960 0.156 0.000 0.249 46 G HA3 0.352 4.405 3.960 0.156 0.000 0.249 46 G C -1.753 173.135 174.900 -0.019 0.000 1.327 46 G CA 0.000 45.051 45.100 -0.083 0.000 0.979 46 G HN 1.364 nan 8.290 nan 0.000 0.471 47 N N -1.825 116.925 118.700 0.083 0.000 2.610 47 N HA 0.754 5.588 4.740 0.156 0.000 0.264 47 N C -1.066 174.573 175.510 0.215 0.000 1.348 47 N CA 0.007 53.113 53.050 0.093 0.000 0.819 47 N CB 2.447 40.958 38.487 0.041 0.000 1.521 47 N HN 0.799 nan 8.380 nan 0.000 0.497 48 T N -0.153 114.473 114.554 0.121 0.000 2.982 48 T HA 0.522 4.965 4.350 0.156 0.000 0.321 48 T C -3.098 171.479 174.700 -0.205 0.000 1.229 48 T CA -1.290 60.817 62.100 0.013 0.000 1.044 48 T CB 1.389 70.226 68.868 -0.052 0.000 1.184 48 T HN 0.443 nan 8.240 nan 0.000 0.477 49 P HA 0.318 nan 4.420 nan 0.000 0.267 49 P C -0.032 176.682 177.300 -0.976 0.000 1.205 49 P CA 0.251 62.848 63.100 -0.837 0.000 0.765 49 P CB -0.255 30.988 31.700 -0.761 0.000 0.828 50 F N 1.423 120.937 119.950 -0.726 0.000 3.069 50 F HA -0.287 4.319 4.527 0.131 0.000 0.285 50 F C 1.222 176.737 175.800 -0.475 0.000 0.827 50 F CA 0.910 58.597 58.000 -0.522 0.000 1.108 50 F CB -2.508 36.226 39.000 -0.443 0.000 1.252 50 F HN 0.553 nan 8.300 nan 0.000 0.483 51 A N -2.173 120.464 122.820 -0.304 0.000 2.687 51 A HA -0.237 4.176 4.320 0.156 0.000 0.299 51 A C 0.402 177.917 177.584 -0.115 0.000 1.497 51 A CA 0.818 52.732 52.037 -0.206 0.000 0.751 51 A CB -2.329 16.406 19.000 -0.441 0.000 1.048 51 A HN 0.532 nan 8.150 nan 0.000 0.464 52 Y N -1.426 118.826 120.300 -0.081 0.000 2.578 52 Y HA 0.227 4.857 4.550 0.133 0.000 0.339 52 Y C -0.433 175.390 175.900 -0.128 0.000 1.231 52 Y CA -0.765 57.258 58.100 -0.129 0.000 1.461 52 Y CB -0.355 37.973 38.460 -0.220 0.000 1.323 52 Y HN 0.218 nan 8.280 nan 0.000 0.590 53 P HA -0.108 nan 4.420 nan 0.000 0.216 53 P C 0.376 177.628 177.300 -0.081 0.000 1.150 53 P CA 1.725 64.791 63.100 -0.056 0.000 0.843 53 P CB 0.215 31.866 31.700 -0.083 0.000 0.787 54 G N -0.105 108.666 108.800 -0.049 0.000 2.325 54 G HA2 0.417 4.471 3.960 0.156 0.000 0.298 54 G HA3 0.417 4.471 3.960 0.156 0.000 0.298 54 G C -0.817 174.063 174.900 -0.033 0.000 1.134 54 G CA -0.342 44.730 45.100 -0.047 0.000 0.876 54 G HN -0.047 nan 8.290 nan 0.000 0.452 55 L N 3.026 124.278 121.223 0.048 0.000 2.433 55 L HA 0.059 4.492 4.340 0.156 0.000 0.275 55 L C 1.601 178.572 176.870 0.167 0.000 1.128 55 L CA 0.220 55.143 54.840 0.138 0.000 0.875 55 L CB 1.415 43.664 42.059 0.317 0.000 1.171 55 L HN 0.359 nan 8.230 nan 0.000 0.463 56 V N 3.617 123.425 119.914 -0.177 0.000 2.667 56 V HA -0.096 4.117 4.120 0.156 0.000 0.252 56 V C 0.162 176.074 176.094 -0.302 0.000 1.065 56 V CA 1.166 63.217 62.300 -0.414 0.000 1.083 56 V CB -0.650 30.528 31.823 -1.075 0.000 0.692 56 V HN 0.501 nan 8.190 nan 0.000 0.468 57 F N -0.120 120.017 119.950 0.312 0.000 2.610 57 F HA 0.781 5.376 4.527 0.114 0.000 0.355 57 F C 0.435 176.195 175.800 -0.066 0.000 1.140 57 F CA -0.454 57.625 58.000 0.131 0.000 1.037 57 F CB 1.390 40.436 39.000 0.077 0.000 1.287 57 F HN 0.010 nan 8.300 nan 0.000 0.457 58 G N 1.489 110.064 108.800 -0.376 0.000 2.428 58 G HA2 0.546 4.599 3.960 0.156 0.000 0.304 58 G HA3 0.546 4.599 3.960 0.156 0.000 0.304 58 G C -2.188 171.849 174.900 -1.438 0.000 1.303 58 G CA -0.696 44.027 45.100 -0.628 0.000 0.825 58 G HN 0.834 nan 8.290 nan 0.000 0.484 59 H N -2.127 116.303 119.070 -1.066 0.000 2.960 59 H HA 0.708 5.357 4.556 0.154 0.000 0.323 59 H C -0.288 174.874 175.328 -0.277 0.000 1.326 59 H CA -0.458 55.024 56.048 -0.944 0.000 1.124 59 H CB 1.482 30.935 29.762 -0.516 0.000 1.853 59 H HN 0.570 nan 8.280 nan 0.000 0.536 60 N N -0.493 118.348 118.700 0.235 0.000 2.305 60 N HA 0.238 5.071 4.740 0.156 0.000 0.248 60 N C 1.046 176.778 175.510 0.369 0.000 1.290 60 N CA -0.027 53.213 53.050 0.317 0.000 0.873 60 N CB 0.862 39.617 38.487 0.448 0.000 1.261 60 N HN 1.286 nan 8.380 nan 0.000 0.504 61 G N -0.826 108.320 108.800 0.576 0.000 2.234 61 G HA2 -0.337 3.716 3.960 0.156 0.000 0.260 61 G HA3 -0.337 3.716 3.960 0.156 0.000 0.260 61 G C 0.583 175.696 174.900 0.355 0.000 0.987 61 G CA 0.731 46.066 45.100 0.392 0.000 0.625 61 G HN 0.314 nan 8.290 nan 0.000 0.532 62 V N 0.611 120.716 119.914 0.318 0.000 2.996 62 V HA 0.484 4.697 4.120 0.156 0.000 0.235 62 V C 1.186 177.235 176.094 -0.075 0.000 1.205 62 V CA 1.574 63.956 62.300 0.135 0.000 1.225 62 V CB 0.215 32.114 31.823 0.126 0.000 0.995 62 V HN 0.816 nan 8.190 nan 0.000 0.484 63 I N -1.315 119.321 120.570 0.111 0.000 3.239 63 I HA 0.883 5.146 4.170 0.156 0.000 0.314 63 I C -0.619 175.666 176.117 0.280 0.000 1.126 63 I CA -0.508 60.746 61.300 -0.077 0.000 0.973 63 I CB 2.454 40.347 38.000 -0.178 0.000 1.252 63 I HN 0.138 nan 8.210 nan 0.000 0.463 64 S N 0.926 116.694 115.700 0.112 0.000 2.588 64 S HA 0.848 5.412 4.470 0.156 0.000 0.275 64 S C -1.582 173.032 174.600 0.024 0.000 1.130 64 S CA -0.612 57.543 58.200 -0.075 0.000 0.855 64 S CB 1.436 64.615 63.200 -0.034 0.000 1.116 64 S HN 1.054 nan 8.310 nan 0.000 0.472 65 W N -0.277 121.083 121.300 0.101 0.000 3.075 65 W HA 0.922 5.669 4.660 0.145 0.000 0.334 65 W C -0.314 176.343 176.519 0.230 0.000 1.243 65 W CA -0.677 56.750 57.345 0.136 0.000 1.170 65 W CB 0.806 30.362 29.460 0.160 0.000 1.452 65 W HN 1.098 nan 8.180 nan 0.000 0.572 66 G N 0.014 109.175 108.800 0.603 0.000 2.600 66 G HA2 0.659 4.712 3.960 0.156 0.000 0.293 66 G HA3 0.659 4.712 3.960 0.156 0.000 0.293 66 G C -1.758 173.589 174.900 0.745 0.000 1.408 66 G CA -1.016 44.452 45.100 0.613 0.000 0.782 66 G HN 0.659 nan 8.290 nan 0.000 0.482 67 S N -1.295 114.878 115.700 0.788 0.000 2.579 67 S HA 0.893 5.457 4.470 0.156 0.000 0.272 67 S C -0.755 174.336 174.600 0.818 0.000 1.141 67 S CA -0.321 58.392 58.200 0.854 0.000 0.843 67 S CB 2.071 65.746 63.200 0.790 0.000 1.122 67 S HN 1.489 nan 8.310 nan 0.000 0.468 68 T N -1.310 113.728 114.554 0.806 0.000 2.956 68 T HA 0.782 5.225 4.350 0.156 0.000 0.312 68 T C -0.382 174.672 174.700 0.589 0.000 1.151 68 T CA -0.764 61.724 62.100 0.646 0.000 1.024 68 T CB 1.319 70.565 68.868 0.630 0.000 1.140 68 T HN 0.914 nan 8.240 nan 0.000 0.473 69 A N 1.356 124.480 122.820 0.506 0.000 2.565 69 A HA 0.530 4.944 4.320 0.156 0.000 0.237 69 A C 1.520 179.406 177.584 0.503 0.000 1.053 69 A CA 0.277 52.531 52.037 0.361 0.000 0.755 69 A CB -0.453 18.657 19.000 0.184 0.000 0.980 69 A HN 1.370 nan 8.150 nan 0.000 0.506 70 G N 0.529 109.534 108.800 0.341 0.000 2.411 70 G HA2 0.200 4.253 3.960 0.156 0.000 0.213 70 G HA3 0.200 4.253 3.960 0.156 0.000 0.213 70 G C 0.449 175.845 174.900 0.826 0.000 1.166 70 G CA 0.533 45.970 45.100 0.562 0.000 0.802 70 G HN 0.932 nan 8.290 nan 0.000 0.533 71 F N 0.059 120.223 119.950 0.357 0.000 3.091 71 F HA -0.169 4.405 4.527 0.079 0.000 0.288 71 F C 1.474 177.394 175.800 0.199 0.000 0.907 71 F CA -0.051 57.994 58.000 0.074 0.000 1.028 71 F CB -1.553 37.289 39.000 -0.263 0.000 1.022 71 F HN 0.336 nan 8.300 nan 0.000 0.665 72 G N -0.187 108.986 108.800 0.622 0.000 2.528 72 G HA2 0.381 4.434 3.960 0.156 0.000 0.289 72 G HA3 0.381 4.434 3.960 0.156 0.000 0.289 72 G C -0.723 174.393 174.900 0.359 0.000 1.192 72 G CA -0.331 45.169 45.100 0.666 0.000 0.921 72 G HN 0.157 nan 8.290 nan 0.000 0.512 73 D N 0.123 120.653 120.400 0.217 0.000 2.422 73 D HA 0.146 4.880 4.640 0.156 0.000 0.227 73 D C 0.094 176.539 176.300 0.242 0.000 1.190 73 D CA -0.535 53.549 54.000 0.141 0.000 0.905 73 D CB 0.805 41.615 40.800 0.016 0.000 1.034 73 D HN 0.337 nan 8.370 nan 0.000 0.507 74 D N 2.043 122.583 120.400 0.233 0.000 2.501 74 D HA 0.068 4.801 4.640 0.156 0.000 0.224 74 D C -0.430 175.937 176.300 0.112 0.000 1.202 74 D CA -0.340 53.738 54.000 0.129 0.000 0.829 74 D CB 0.072 40.889 40.800 0.028 0.000 1.023 74 D HN 0.028 nan 8.370 nan 0.000 0.499 75 V N 0.565 120.579 119.914 0.166 0.000 2.623 75 V HA 0.414 4.628 4.120 0.156 0.000 0.304 75 V C -1.012 175.244 176.094 0.269 0.000 1.054 75 V CA -0.778 61.651 62.300 0.216 0.000 0.882 75 V CB 2.168 34.074 31.823 0.139 0.000 1.002 75 V HN -0.022 nan 8.190 nan 0.000 0.424 76 D N 3.187 123.838 120.400 0.417 0.000 2.490 76 D HA 0.645 5.379 4.640 0.156 0.000 0.232 76 D C -0.681 175.713 176.300 0.158 0.000 1.053 76 D CA -0.327 53.854 54.000 0.301 0.000 0.914 76 D CB 2.856 43.950 40.800 0.491 0.000 1.431 76 D HN 0.333 nan 8.370 nan 0.000 0.483 77 I N 1.189 121.761 120.570 0.004 0.000 2.404 77 I HA 0.310 4.574 4.170 0.156 0.000 0.293 77 I C -0.677 175.359 176.117 -0.136 0.000 0.992 77 I CA -0.699 60.616 61.300 0.025 0.000 1.149 77 I CB 0.967 38.979 38.000 0.019 0.000 1.315 77 I HN 0.065 nan 8.210 nan 0.000 0.446 78 F N 4.354 124.231 119.950 -0.121 0.000 2.415 78 F HA 0.478 5.097 4.527 0.154 0.000 0.348 78 F C 0.680 176.405 175.800 -0.124 0.000 1.119 78 F CA -0.612 57.231 58.000 -0.263 0.000 1.069 78 F CB 1.593 40.147 39.000 -0.744 0.000 1.124 78 F HN 0.428 nan 8.300 nan 0.000 0.472 79 A N 4.280 127.099 122.820 -0.003 0.000 2.376 79 A HA 0.335 4.748 4.320 0.156 0.000 0.298 79 A C 0.071 177.583 177.584 -0.120 0.000 1.271 79 A CA -0.624 51.316 52.037 -0.161 0.000 0.926 79 A CB -0.328 18.576 19.000 -0.161 0.000 1.141 79 A HN 0.609 nan 8.150 nan 0.000 0.539 80 E N 1.637 121.755 120.200 -0.137 0.000 2.331 80 E HA 0.155 4.599 4.350 0.156 0.000 0.272 80 E C -0.010 176.583 176.600 -0.012 0.000 1.036 80 E CA -0.356 56.028 56.400 -0.026 0.000 0.864 80 E CB 1.372 31.032 29.700 -0.067 0.000 1.035 80 E HN 0.650 nan 8.360 nan 0.000 0.408 81 R N 3.529 124.080 120.500 0.086 0.000 2.202 81 R HA 0.327 4.761 4.340 0.156 0.000 0.334 81 R C -0.445 176.007 176.300 0.254 0.000 1.036 81 R CA -0.262 55.903 56.100 0.109 0.000 0.878 81 R CB 0.190 30.530 30.300 0.067 0.000 1.067 81 R HN 0.409 nan 8.270 nan 0.000 0.457 82 L N 1.753 123.113 121.223 0.228 0.000 2.397 82 L HA 0.583 5.016 4.340 0.156 0.000 0.266 82 L C -0.019 177.018 176.870 0.279 0.000 1.040 82 L CA -1.062 53.948 54.840 0.283 0.000 0.800 82 L CB 1.794 43.911 42.059 0.097 0.000 1.324 82 L HN 0.588 nan 8.230 nan 0.000 0.469 83 S N -1.113 114.638 115.700 0.085 0.000 2.614 83 S HA 0.535 5.098 4.470 0.156 0.000 0.275 83 S C 0.331 174.844 174.600 -0.146 0.000 1.161 83 S CA -0.071 58.052 58.200 -0.128 0.000 0.969 83 S CB 1.757 64.571 63.200 -0.642 0.000 1.059 83 S HN 0.699 nan 8.310 nan 0.000 0.482 84 A N 3.585 126.343 122.820 -0.104 0.000 2.019 84 A HA -0.011 4.402 4.320 0.156 0.000 0.219 84 A C 1.625 179.136 177.584 -0.122 0.000 1.164 84 A CA 1.312 53.295 52.037 -0.090 0.000 0.644 84 A CB -0.323 18.640 19.000 -0.061 0.000 0.805 84 A HN 0.819 nan 8.150 nan 0.000 0.449 85 E N -0.126 119.964 120.200 -0.183 0.000 2.442 85 E HA 0.033 4.476 4.350 0.156 0.000 0.195 85 E C 0.022 176.461 176.600 -0.268 0.000 1.030 85 E CA 0.530 56.807 56.400 -0.205 0.000 0.869 85 E CB 0.088 29.655 29.700 -0.221 0.000 0.857 85 E HN 0.595 nan 8.360 nan 0.000 0.505 86 K N 1.747 121.956 120.400 -0.319 0.000 2.954 86 K HA 0.237 4.650 4.320 0.156 0.000 0.171 86 K C -2.614 173.952 176.600 -0.055 0.000 1.079 86 K CA -1.528 54.565 56.287 -0.324 0.000 0.908 86 K CB 1.579 33.677 32.500 -0.669 0.000 1.142 86 K HN -0.054 nan 8.250 nan 0.000 0.613 87 P HA -0.037 nan 4.420 nan 0.000 0.268 87 P C 0.752 178.134 177.300 0.137 0.000 1.204 87 P CA 0.946 64.051 63.100 0.008 0.000 0.768 87 P CB 0.991 32.687 31.700 -0.007 0.000 0.842 88 G N 1.052 109.840 108.800 -0.020 0.000 2.176 88 G HA2 -0.226 3.828 3.960 0.156 0.000 0.253 88 G HA3 -0.226 3.828 3.960 0.156 0.000 0.253 88 G C -0.463 174.483 174.900 0.076 0.000 0.979 88 G CA -0.085 45.038 45.100 0.038 0.000 0.641 88 G HN 0.487 nan 8.290 nan 0.000 0.530 89 Y N -0.563 119.815 120.300 0.130 0.000 2.598 89 Y HA 0.732 5.376 4.550 0.156 0.000 0.340 89 Y C 0.163 176.325 175.900 0.437 0.000 1.038 89 Y CA -1.334 56.919 58.100 0.254 0.000 1.100 89 Y CB 1.657 40.235 38.460 0.196 0.000 1.281 89 Y HN 0.471 nan 8.280 nan 0.000 0.488 90 Y N -0.419 120.178 120.300 0.494 0.000 2.544 90 Y HA 0.629 5.274 4.550 0.157 0.000 0.342 90 Y C -1.816 174.177 175.900 0.155 0.000 1.062 90 Y CA -1.691 56.627 58.100 0.363 0.000 1.023 90 Y CB 0.828 39.375 38.460 0.145 0.000 1.308 90 Y HN 0.516 nan 8.280 nan 0.000 0.457 91 L N 5.079 126.176 121.223 -0.210 0.000 2.361 91 L HA 0.384 4.817 4.340 0.156 0.000 0.278 91 L C -0.825 175.948 176.870 -0.163 0.000 1.113 91 L CA 0.542 54.983 54.840 -0.665 0.000 0.849 91 L CB -0.111 41.345 42.059 -1.006 0.000 1.155 91 L HN 0.896 nan 8.230 nan 0.000 0.452 92 H N 5.666 124.539 119.070 -0.327 0.000 3.017 92 H HA 0.208 4.858 4.556 0.156 0.000 0.340 92 H C -0.406 174.829 175.328 -0.156 0.000 1.014 92 H CA -0.643 55.317 56.048 -0.146 0.000 1.341 92 H CB 0.927 30.623 29.762 -0.110 0.000 1.739 92 H HN 0.757 nan 8.280 nan 0.000 0.506 93 N N 3.259 121.704 118.700 -0.424 0.000 2.727 93 N HA -0.175 4.659 4.740 0.156 0.000 0.249 93 N C 1.050 176.417 175.510 -0.237 0.000 1.048 93 N CA 1.607 54.436 53.050 -0.369 0.000 0.714 93 N CB -1.412 36.785 38.487 -0.484 0.000 0.959 93 N HN 1.076 nan 8.380 nan 0.000 0.544 94 G N -1.429 107.239 108.800 -0.220 0.000 2.168 94 G HA2 -0.358 3.695 3.960 0.156 0.000 0.263 94 G HA3 -0.358 3.695 3.960 0.156 0.000 0.263 94 G C -0.073 174.688 174.900 -0.231 0.000 0.977 94 G CA 1.089 46.066 45.100 -0.203 0.000 0.659 94 G HN 0.586 nan 8.290 nan 0.000 0.533 95 K N -1.178 119.062 120.400 -0.266 0.000 2.422 95 K HA 0.416 4.830 4.320 0.156 0.000 0.251 95 K C -0.898 175.530 176.600 -0.286 0.000 0.933 95 K CA -1.069 55.092 56.287 -0.209 0.000 0.798 95 K CB 1.541 33.987 32.500 -0.089 0.000 1.238 95 K HN 0.102 nan 8.250 nan 0.000 0.428 96 W N 2.463 123.741 121.300 -0.037 0.000 2.605 96 W HA 0.168 4.921 4.660 0.155 0.000 0.327 96 W C -0.007 176.534 176.519 0.037 0.000 1.332 96 W CA -0.483 56.854 57.345 -0.014 0.000 1.403 96 W CB 0.390 29.830 29.460 -0.034 0.000 1.452 96 W HN 0.094 nan 8.180 nan 0.000 0.503 97 V N 4.462 124.357 119.914 -0.033 0.000 2.539 97 V HA 0.207 4.421 4.120 0.156 0.000 0.292 97 V C 0.407 176.394 176.094 -0.178 0.000 1.045 97 V CA -1.549 60.635 62.300 -0.194 0.000 0.945 97 V CB 1.391 32.867 31.823 -0.579 0.000 0.993 97 V HN 0.306 nan 8.190 nan 0.000 0.464 98 K N 4.187 124.482 120.400 -0.175 0.000 2.297 98 K HA 0.398 4.811 4.320 0.156 0.000 0.286 98 K C -0.158 176.384 176.600 -0.098 0.000 1.053 98 K CA -0.351 55.634 56.287 -0.504 0.000 0.940 98 K CB 0.517 32.731 32.500 -0.477 0.000 1.019 98 K HN 0.626 nan 8.250 nan 0.000 0.475 99 M N 4.187 123.808 119.600 0.034 0.000 2.240 99 M HA 0.126 4.699 4.480 0.156 0.000 0.333 99 M C 0.026 176.398 176.300 0.119 0.000 1.110 99 M CA -0.207 55.240 55.300 0.245 0.000 1.173 99 M CB 0.605 33.421 32.600 0.361 0.000 1.458 99 M HN 0.420 nan 8.290 nan 0.000 0.458 100 L N 1.727 122.997 121.223 0.078 0.000 2.397 100 L HA 0.362 4.796 4.340 0.156 0.000 0.271 100 L C 0.228 177.049 176.870 -0.083 0.000 1.148 100 L CA -0.230 54.599 54.840 -0.019 0.000 0.825 100 L CB 0.912 42.945 42.059 -0.042 0.000 1.117 100 L HN 0.819 nan 8.230 nan 0.000 0.456 101 S N 2.675 118.233 115.700 -0.236 0.000 2.579 101 S HA 0.858 5.421 4.470 0.156 0.000 0.272 101 S C -0.957 173.386 174.600 -0.428 0.000 1.141 101 S CA -1.077 56.804 58.200 -0.533 0.000 0.843 101 S CB 2.691 65.272 63.200 -1.032 0.000 1.122 101 S HN 0.785 nan 8.310 nan 0.000 0.468 102 R N 0.321 120.522 120.500 -0.499 0.000 2.643 102 R HA 0.648 5.081 4.340 0.156 0.000 0.269 102 R C -1.666 174.384 176.300 -0.417 0.000 1.037 102 R CA -0.839 55.041 56.100 -0.367 0.000 0.894 102 R CB 1.154 31.292 30.300 -0.270 0.000 1.238 102 R HN 0.518 nan 8.270 nan 0.000 0.459 103 E N 1.865 121.868 120.200 -0.328 0.000 2.216 103 E HA 0.305 4.749 4.350 0.156 0.000 0.279 103 E C -0.644 175.749 176.600 -0.344 0.000 0.997 103 E CA -0.596 55.606 56.400 -0.331 0.000 0.817 103 E CB 1.670 31.241 29.700 -0.215 0.000 1.096 103 E HN 0.431 nan 8.360 nan 0.000 0.393 104 E N 0.907 120.815 120.200 -0.486 0.000 2.288 104 E HA 0.433 4.876 4.350 0.156 0.000 0.268 104 E C -0.925 175.540 176.600 -0.225 0.000 0.885 104 E CA -0.692 55.462 56.400 -0.411 0.000 0.767 104 E CB 2.307 31.619 29.700 -0.647 0.000 1.220 104 E HN 0.188 nan 8.360 nan 0.000 0.427 105 T N 2.630 117.149 114.554 -0.058 0.000 2.815 105 T HA 0.387 4.831 4.350 0.156 0.000 0.289 105 T C 0.064 174.818 174.700 0.090 0.000 1.000 105 T CA -0.598 61.528 62.100 0.043 0.000 0.958 105 T CB 0.366 69.238 68.868 0.007 0.000 0.944 105 T HN 0.184 nan 8.240 nan 0.000 0.442 106 I N 4.018 124.680 120.570 0.154 0.000 2.308 106 I HA 0.175 4.438 4.170 0.156 0.000 0.293 106 I C 1.043 177.194 176.117 0.056 0.000 1.078 106 I CA -0.256 61.107 61.300 0.105 0.000 1.292 106 I CB -0.186 37.873 38.000 0.099 0.000 1.423 106 I HN 0.491 nan 8.210 nan 0.000 0.493 107 T N 6.340 120.914 114.554 0.034 0.000 2.884 107 T HA 0.368 4.811 4.350 0.156 0.000 0.298 107 T C 0.284 174.993 174.700 0.015 0.000 0.998 107 T CA -0.148 61.964 62.100 0.020 0.000 1.124 107 T CB 1.171 70.046 68.868 0.010 0.000 0.931 107 T HN 0.305 nan 8.240 nan 0.000 0.531 108 V N 4.413 124.335 119.914 0.012 0.000 2.407 108 V HA 0.351 4.565 4.120 0.156 0.000 0.291 108 V C 0.127 176.224 176.094 0.006 0.000 1.018 108 V CA -1.209 61.096 62.300 0.008 0.000 0.842 108 V CB 1.620 33.449 31.823 0.009 0.000 0.996 108 V HN 0.695 nan 8.190 nan 0.000 0.426 109 K N 4.255 124.657 120.400 0.004 0.000 2.472 109 K HA 0.065 4.478 4.320 0.156 0.000 0.280 109 K C 0.769 177.372 176.600 0.005 0.000 1.028 109 K CA 1.118 57.407 56.287 0.004 0.000 1.045 109 K CB -0.732 31.770 32.500 0.003 0.000 0.902 109 K HN 0.744 nan 8.250 nan 0.000 0.478 110 N N 1.296 119.999 118.700 0.006 0.000 2.708 110 N HA -0.228 4.605 4.740 0.156 0.000 0.251 110 N C -0.256 175.258 175.510 0.007 0.000 1.123 110 N CA 0.656 53.709 53.050 0.006 0.000 0.739 110 N CB -0.758 37.733 38.487 0.006 0.000 1.113 110 N HN 0.721 nan 8.380 nan 0.000 0.561 111 G N -0.249 108.556 108.800 0.007 0.000 2.725 111 G HA2 0.501 4.554 3.960 0.156 0.000 0.288 111 G HA3 0.501 4.554 3.960 0.156 0.000 0.288 111 G C -1.445 173.460 174.900 0.010 0.000 1.399 111 G CA -0.556 44.548 45.100 0.008 0.000 0.859 111 G HN 0.102 nan 8.290 nan 0.000 0.479 112 Q N 0.109 119.916 119.800 0.011 0.000 2.267 112 Q HA 0.572 5.005 4.340 0.156 0.000 0.255 112 Q C 0.478 176.489 176.000 0.018 0.000 0.923 112 Q CA -0.560 55.252 55.803 0.014 0.000 0.925 112 Q CB 1.130 29.877 28.738 0.014 0.000 1.195 112 Q HN 0.769 nan 8.270 nan 0.000 0.417 113 A N 3.870 126.703 122.820 0.021 0.000 2.466 113 A HA 0.102 4.516 4.320 0.156 0.000 0.238 113 A C -0.337 177.272 177.584 0.042 0.000 1.074 113 A CA 0.098 52.153 52.037 0.030 0.000 0.774 113 A CB 0.420 19.437 19.000 0.027 0.000 1.015 113 A HN 0.857 nan 8.150 nan 0.000 0.498 114 E N 0.319 120.557 120.200 0.063 0.000 2.224 114 E HA 0.470 4.913 4.350 0.156 0.000 0.265 114 E C -1.174 175.527 176.600 0.168 0.000 0.878 114 E CA -0.427 56.027 56.400 0.090 0.000 0.759 114 E CB 1.461 31.198 29.700 0.061 0.000 1.164 114 E HN 0.595 nan 8.360 nan 0.000 0.414 115 T N 4.494 119.146 114.554 0.163 0.000 2.824 115 T HA 0.595 5.038 4.350 0.156 0.000 0.280 115 T C -0.962 173.903 174.700 0.275 0.000 0.995 115 T CA -0.431 61.770 62.100 0.168 0.000 1.009 115 T CB 0.277 69.182 68.868 0.062 0.000 0.955 115 T HN 0.415 nan 8.240 nan 0.000 0.452 116 F N -0.686 119.263 119.950 -0.001 0.000 2.711 116 F HA 0.778 5.397 4.527 0.154 0.000 0.313 116 F C -0.949 174.837 175.800 -0.022 0.000 1.141 116 F CA -1.154 56.855 58.000 0.015 0.000 0.941 116 F CB 0.740 39.761 39.000 0.034 0.000 1.349 116 F HN 0.339 nan 8.300 nan 0.000 0.464 117 T N 1.808 116.326 114.554 -0.060 0.000 2.855 117 T HA 0.683 5.126 4.350 0.156 0.000 0.281 117 T C -0.948 173.604 174.700 -0.246 0.000 1.007 117 T CA -0.634 61.272 62.100 -0.324 0.000 1.009 117 T CB 1.790 70.471 68.868 -0.312 0.000 0.983 117 T HN 0.594 nan 8.240 nan 0.000 0.455 118 V N 2.641 122.288 119.914 -0.445 0.000 2.459 118 V HA 0.543 4.757 4.120 0.156 0.000 0.295 118 V C -1.055 174.814 176.094 -0.373 0.000 1.029 118 V CA -0.990 61.197 62.300 -0.189 0.000 0.874 118 V CB 1.188 32.934 31.823 -0.128 0.000 0.985 118 V HN 0.847 nan 8.190 nan 0.000 0.438 119 W N 3.408 124.706 121.300 -0.004 0.000 2.689 119 W HA 0.828 5.581 4.660 0.154 0.000 0.340 119 W C 0.100 176.591 176.519 -0.048 0.000 1.060 119 W CA -0.636 56.693 57.345 -0.027 0.000 1.218 119 W CB 1.446 30.898 29.460 -0.014 0.000 1.410 119 W HN 0.404 nan 8.180 nan 0.000 0.528 120 R N 1.094 121.682 120.500 0.147 0.000 2.651 120 R HA 0.608 5.041 4.340 0.156 0.000 0.278 120 R C -0.396 175.869 176.300 -0.059 0.000 1.010 120 R CA -0.343 55.766 56.100 0.015 0.000 0.896 120 R CB 1.933 32.217 30.300 -0.028 0.000 1.211 120 R HN 0.654 nan 8.270 nan 0.000 0.456 121 T N -1.562 112.870 114.554 -0.202 0.000 2.804 121 T HA 0.246 4.690 4.350 0.156 0.000 0.272 121 T C 1.074 175.575 174.700 -0.331 0.000 0.986 121 T CA -0.704 61.158 62.100 -0.396 0.000 0.999 121 T CB 1.112 69.435 68.868 -0.908 0.000 1.307 121 T HN 0.188 nan 8.240 nan 0.000 0.586 122 V N 0.944 120.600 119.914 -0.430 0.000 2.867 122 V HA -0.082 4.132 4.120 0.156 0.000 0.260 122 V C 2.090 177.794 176.094 -0.650 0.000 1.099 122 V CA 1.798 63.798 62.300 -0.500 0.000 1.122 122 V CB -1.479 29.991 31.823 -0.588 0.000 0.708 122 V HN 0.909 nan 8.190 nan 0.000 0.490 123 H N -0.672 118.098 119.070 -0.499 0.000 2.520 123 H HA 0.486 5.135 4.556 0.155 0.000 0.279 123 H C 1.094 176.186 175.328 -0.393 0.000 0.990 123 H CA 0.605 56.277 56.048 -0.627 0.000 1.288 123 H CB 0.560 29.825 29.762 -0.829 0.000 1.446 123 H HN 0.527 nan 8.280 nan 0.000 0.538 124 G N -0.484 108.206 108.800 -0.184 0.000 2.359 124 G HA2 -0.101 3.952 3.960 0.156 0.000 0.293 124 G HA3 -0.101 3.952 3.960 0.156 0.000 0.293 124 G C -1.567 173.286 174.900 -0.077 0.000 1.300 124 G CA -1.112 43.912 45.100 -0.127 0.000 0.888 124 G HN 0.062 nan 8.290 nan 0.000 0.541 125 N N 0.202 118.880 118.700 -0.037 0.000 2.441 125 N HA 0.212 5.045 4.740 0.156 0.000 0.251 125 N C 0.511 176.046 175.510 0.042 0.000 1.242 125 N CA -0.011 53.046 53.050 0.012 0.000 0.898 125 N CB 0.680 39.188 38.487 0.035 0.000 1.100 125 N HN 0.384 nan 8.380 nan 0.000 0.443 126 I N 2.512 123.131 120.570 0.083 0.000 2.441 126 I HA 0.097 4.360 4.170 0.156 0.000 0.287 126 I C 0.896 177.089 176.117 0.127 0.000 1.049 126 I CA -0.330 61.028 61.300 0.097 0.000 1.381 126 I CB 0.215 38.284 38.000 0.115 0.000 1.409 126 I HN 0.223 nan 8.210 nan 0.000 0.523 127 L N 5.407 126.706 121.223 0.128 0.000 2.452 127 L HA 0.006 4.440 4.340 0.156 0.000 0.267 127 L C 1.404 178.354 176.870 0.133 0.000 1.188 127 L CA -0.021 54.898 54.840 0.131 0.000 0.821 127 L CB 0.310 42.451 42.059 0.137 0.000 1.102 127 L HN 0.550 nan 8.230 nan 0.000 0.470 128 Q N 1.043 120.916 119.800 0.123 0.000 2.096 128 Q HA -0.046 4.387 4.340 0.156 0.000 0.197 128 Q C 0.809 176.869 176.000 0.099 0.000 0.964 128 Q CA 1.136 57.007 55.803 0.113 0.000 0.838 128 Q CB -0.038 28.756 28.738 0.094 0.000 0.906 128 Q HN 0.839 nan 8.270 nan 0.000 0.444 129 T N -1.023 113.590 114.554 0.098 0.000 2.748 129 T HA 0.060 4.503 4.350 0.156 0.000 0.304 129 T C -0.030 174.750 174.700 0.132 0.000 1.041 129 T CA 0.120 62.278 62.100 0.095 0.000 1.033 129 T CB 0.280 69.195 68.868 0.079 0.000 0.995 129 T HN 0.460 nan 8.240 nan 0.000 0.536 130 D N -0.057 120.420 120.400 0.128 0.000 2.751 130 D HA -0.155 4.578 4.640 0.156 0.000 0.233 130 D C -0.129 176.295 176.300 0.207 0.000 1.149 130 D CA 0.667 54.780 54.000 0.188 0.000 0.682 130 D CB -0.912 40.025 40.800 0.229 0.000 1.068 130 D HN 0.703 nan 8.370 nan 0.000 0.429 131 Q N -0.052 119.817 119.800 0.116 0.000 2.230 131 Q HA 0.499 4.932 4.340 0.156 0.000 0.253 131 Q C 0.230 176.251 176.000 0.034 0.000 0.919 131 Q CA 0.003 55.842 55.803 0.059 0.000 0.908 131 Q CB 1.782 30.539 28.738 0.032 0.000 1.245 131 Q HN 0.053 nan 8.270 nan 0.000 0.437 132 T N -0.222 114.335 114.554 0.004 0.000 2.831 132 T HA 0.192 4.636 4.350 0.156 0.000 0.287 132 T C 0.916 175.604 174.700 -0.019 0.000 1.070 132 T CA -0.609 61.491 62.100 0.000 0.000 1.010 132 T CB 1.334 70.205 68.868 0.005 0.000 1.264 132 T HN 0.442 nan 8.240 nan 0.000 0.532 133 T N 2.016 116.561 114.554 -0.014 0.000 2.881 133 T HA -0.104 4.340 4.350 0.156 0.000 0.270 133 T C 1.843 176.535 174.700 -0.014 0.000 1.068 133 T CA 1.217 63.305 62.100 -0.021 0.000 1.131 133 T CB -0.070 68.789 68.868 -0.014 0.000 0.871 133 T HN 0.589 nan 8.240 nan 0.000 0.479 134 Q N 0.116 119.913 119.800 -0.005 0.000 2.317 134 Q HA 0.200 4.634 4.340 0.156 0.000 0.220 134 Q C 0.236 176.232 176.000 -0.007 0.000 0.873 134 Q CA 0.230 56.042 55.803 0.015 0.000 0.936 134 Q CB 0.290 29.045 28.738 0.027 0.000 1.105 134 Q HN 0.277 nan 8.270 nan 0.000 0.520 135 T N 0.893 115.414 114.554 -0.056 0.000 2.896 135 T HA 0.820 5.264 4.350 0.156 0.000 0.297 135 T C -1.344 173.246 174.700 -0.183 0.000 1.108 135 T CA -0.235 61.777 62.100 -0.146 0.000 1.004 135 T CB 1.986 70.722 68.868 -0.218 0.000 1.159 135 T HN 0.325 nan 8.240 nan 0.000 0.499 136 A N 1.375 124.019 122.820 -0.292 0.000 2.577 136 A HA 0.713 5.127 4.320 0.156 0.000 0.297 136 A C -2.233 175.155 177.584 -0.328 0.000 1.060 136 A CA -0.833 51.073 52.037 -0.218 0.000 0.697 136 A CB 0.967 19.899 19.000 -0.113 0.000 1.281 136 A HN 0.722 nan 8.150 nan 0.000 0.402 137 Y N 0.506 120.808 120.300 0.004 0.000 2.387 137 Y HA 0.652 5.297 4.550 0.157 0.000 0.336 137 Y C 0.700 176.605 175.900 0.008 0.000 1.067 137 Y CA 0.024 58.128 58.100 0.006 0.000 1.114 137 Y CB 2.169 40.637 38.460 0.012 0.000 1.208 137 Y HN 0.948 nan 8.280 nan 0.000 0.458 138 A N 3.174 126.091 122.820 0.161 0.000 2.330 138 A HA 0.561 4.975 4.320 0.156 0.000 0.327 138 A C -0.820 176.835 177.584 0.119 0.000 1.155 138 A CA -1.049 51.044 52.037 0.092 0.000 0.803 138 A CB 0.867 19.881 19.000 0.023 0.000 1.208 138 A HN 0.739 nan 8.150 nan 0.000 0.477 139 K N 1.869 122.313 120.400 0.074 0.000 2.267 139 K HA 0.353 4.766 4.320 0.156 0.000 0.282 139 K C -0.396 176.209 176.600 0.009 0.000 1.078 139 K CA 0.063 56.387 56.287 0.061 0.000 0.903 139 K CB 0.536 33.065 32.500 0.047 0.000 1.111 139 K HN 0.543 nan 8.250 nan 0.000 0.475 140 S N 4.470 120.204 115.700 0.056 0.000 2.422 140 S HA 0.371 4.934 4.470 0.156 0.000 0.308 140 S C -0.772 173.885 174.600 0.094 0.000 1.097 140 S CA -0.881 57.294 58.200 -0.042 0.000 1.099 140 S CB 0.332 63.416 63.200 -0.193 0.000 0.976 140 S HN 0.597 nan 8.310 nan 0.000 0.471 141 R N 3.096 123.519 120.500 -0.128 0.000 2.294 141 R HA 0.513 4.947 4.340 0.156 0.000 0.319 141 R C 1.170 177.368 176.300 -0.169 0.000 0.984 141 R CA -0.275 55.595 56.100 -0.384 0.000 0.861 141 R CB 0.988 30.441 30.300 -1.411 0.000 1.104 141 R HN 0.664 nan 8.270 nan 0.000 0.451 142 A N 4.062 126.856 122.820 -0.043 0.000 2.070 142 A HA -0.114 4.299 4.320 0.156 0.000 0.220 142 A C 1.048 178.609 177.584 -0.038 0.000 1.159 142 A CA 0.795 52.802 52.037 -0.050 0.000 0.656 142 A CB -0.463 18.348 19.000 -0.315 0.000 0.800 142 A HN 0.965 nan 8.150 nan 0.000 0.453 143 W N -0.404 120.881 121.300 -0.024 0.000 3.256 143 W HA 0.235 4.998 4.660 0.172 0.000 0.269 143 W C -0.344 176.168 176.519 -0.012 0.000 1.310 143 W CA -0.365 56.943 57.345 -0.061 0.000 1.673 143 W CB -1.204 28.196 29.460 -0.100 0.000 1.115 143 W HN 0.345 nan 8.180 nan 0.000 0.686 144 D N 1.372 121.692 120.400 -0.133 0.000 2.531 144 D HA 0.224 4.957 4.640 0.156 0.000 0.239 144 D C 1.599 177.926 176.300 0.045 0.000 1.144 144 D CA 2.975 56.921 54.000 -0.091 0.000 0.869 144 D CB 0.329 41.019 40.800 -0.182 0.000 1.160 144 D HN 0.312 nan 8.370 nan 0.000 0.484 145 G N 3.594 112.444 108.800 0.085 0.000 2.176 145 G HA2 -0.325 3.729 3.960 0.156 0.000 0.253 145 G HA3 -0.325 3.729 3.960 0.156 0.000 0.253 145 G C 0.827 175.770 174.900 0.072 0.000 0.979 145 G CA 0.449 45.586 45.100 0.060 0.000 0.641 145 G HN 0.586 nan 8.290 nan 0.000 0.530 146 K N -0.328 120.146 120.400 0.124 0.000 2.469 146 K HA 0.297 4.710 4.320 0.156 0.000 0.204 146 K C 1.514 178.155 176.600 0.068 0.000 1.047 146 K CA 0.185 56.520 56.287 0.080 0.000 1.072 146 K CB 0.478 33.017 32.500 0.065 0.000 0.863 146 K HN 0.305 nan 8.250 nan 0.000 0.530 147 E N 1.127 121.390 120.200 0.106 0.000 2.038 147 E HA -0.162 4.282 4.350 0.156 0.000 0.195 147 E C 1.622 178.212 176.600 -0.017 0.000 1.000 147 E CA 1.084 57.503 56.400 0.030 0.000 0.803 147 E CB 0.054 29.794 29.700 0.066 0.000 0.750 147 E HN 0.072 nan 8.360 nan 0.000 0.448 148 L N 0.332 121.554 121.223 -0.001 0.000 2.046 148 L HA -0.116 4.318 4.340 0.156 0.000 0.208 148 L C 2.323 179.185 176.870 -0.013 0.000 1.077 148 L CA 1.786 56.618 54.840 -0.014 0.000 0.747 148 L CB -1.417 40.640 42.059 -0.005 0.000 0.896 148 L HN 0.173 nan 8.230 nan 0.000 0.432 149 A N -0.723 122.090 122.820 -0.011 0.000 1.978 149 A HA -0.176 4.238 4.320 0.156 0.000 0.220 149 A C 2.496 180.057 177.584 -0.038 0.000 1.170 149 A CA 1.961 53.985 52.037 -0.022 0.000 0.636 149 A CB -0.397 18.580 19.000 -0.038 0.000 0.810 149 A HN 0.488 nan 8.150 nan 0.000 0.448 150 S N -0.493 115.180 115.700 -0.045 0.000 2.395 150 S HA -0.042 4.522 4.470 0.156 0.000 0.225 150 S C 1.855 176.516 174.600 0.102 0.000 1.027 150 S CA 0.990 59.169 58.200 -0.034 0.000 0.965 150 S CB -0.463 62.701 63.200 -0.060 0.000 0.812 150 S HN 0.575 nan 8.310 nan 0.000 0.482 151 L N 1.445 122.689 121.223 0.035 0.000 2.012 151 L HA -0.097 4.336 4.340 0.156 0.000 0.210 151 L C 2.003 178.890 176.870 0.028 0.000 1.073 151 L CA 1.474 56.320 54.840 0.009 0.000 0.748 151 L CB -0.262 41.748 42.059 -0.082 0.000 0.891 151 L HN 0.284 nan 8.230 nan 0.000 0.431 152 L N -0.462 120.754 121.223 -0.012 0.000 2.109 152 L HA -0.108 4.325 4.340 0.156 0.000 0.207 152 L C 2.840 179.693 176.870 -0.028 0.000 1.086 152 L CA 0.902 55.686 54.840 -0.092 0.000 0.760 152 L CB -0.784 41.272 42.059 -0.005 0.000 0.910 152 L HN 0.323 nan 8.230 nan 0.000 0.437 153 A N -0.647 122.208 122.820 0.059 0.000 1.940 153 A HA -0.247 4.166 4.320 0.156 0.000 0.219 153 A C 2.117 179.804 177.584 0.171 0.000 1.176 153 A CA 1.239 53.313 52.037 0.062 0.000 0.631 153 A CB -0.832 18.096 19.000 -0.120 0.000 0.814 153 A HN 0.577 nan 8.150 nan 0.000 0.446 154 W N 0.987 122.332 121.300 0.074 0.000 2.425 154 W HA -0.064 4.675 4.660 0.132 0.000 0.277 154 W C 1.988 178.411 176.519 -0.160 0.000 1.231 154 W CA 1.800 59.157 57.345 0.021 0.000 1.248 154 W CB -0.721 28.743 29.460 0.007 0.000 1.117 154 W HN 0.408 nan 8.180 nan 0.000 0.568 155 T N -1.327 113.262 114.554 0.057 0.000 2.735 155 T HA -0.142 4.302 4.350 0.156 0.000 0.256 155 T C 1.525 176.235 174.700 0.016 0.000 1.042 155 T CA 1.276 63.334 62.100 -0.069 0.000 1.147 155 T CB -0.636 68.096 68.868 -0.228 0.000 0.865 155 T HN 0.027 nan 8.240 nan 0.000 0.421 156 H N 2.142 121.280 119.070 0.113 0.000 2.422 156 H HA -0.091 4.559 4.556 0.157 0.000 0.298 156 H C 2.526 177.842 175.328 -0.019 0.000 1.098 156 H CA 1.696 57.784 56.048 0.067 0.000 1.315 156 H CB -0.409 29.357 29.762 0.007 0.000 1.382 156 H HN 0.583 nan 8.280 nan 0.000 0.523 157 Q N 0.503 120.314 119.800 0.017 0.000 2.234 157 Q HA -0.120 4.313 4.340 0.156 0.000 0.206 157 Q C 1.996 177.866 176.000 -0.217 0.000 0.980 157 Q CA 1.459 57.203 55.803 -0.098 0.000 0.869 157 Q CB -0.515 28.038 28.738 -0.307 0.000 0.912 157 Q HN 0.368 nan 8.270 nan 0.000 0.436 158 M N 0.319 119.707 119.600 -0.353 0.000 2.374 158 M HA -0.056 4.517 4.480 0.156 0.000 0.264 158 M C 1.269 177.562 176.300 -0.011 0.000 1.067 158 M CA 1.361 56.357 55.300 -0.508 0.000 1.103 158 M CB -0.105 32.393 32.600 -0.171 0.000 1.402 158 M HN 0.195 nan 8.290 nan 0.000 0.444 159 K N 0.414 120.828 120.400 0.024 0.000 2.444 159 K HA 0.270 4.684 4.320 0.156 0.000 0.193 159 K C 0.543 177.191 176.600 0.080 0.000 1.024 159 K CA -0.186 56.107 56.287 0.011 0.000 1.077 159 K CB 0.104 32.513 32.500 -0.152 0.000 0.833 159 K HN 0.189 nan 8.250 nan 0.000 0.517 160 A N 1.736 124.640 122.820 0.140 0.000 2.445 160 A HA 0.084 4.498 4.320 0.156 0.000 0.242 160 A C 0.641 178.372 177.584 0.244 0.000 1.075 160 A CA 0.140 52.304 52.037 0.213 0.000 0.777 160 A CB 0.354 19.568 19.000 0.356 0.000 1.013 160 A HN 0.035 nan 8.150 nan 0.000 0.493 161 K N 0.592 121.121 120.400 0.216 0.000 2.447 161 K HA 0.142 4.555 4.320 0.156 0.000 0.205 161 K C -0.617 176.125 176.600 0.236 0.000 1.059 161 K CA 0.268 56.673 56.287 0.197 0.000 1.065 161 K CB 0.054 32.635 32.500 0.135 0.000 0.885 161 K HN 0.950 nan 8.250 nan 0.000 0.545 162 N N -2.638 116.253 118.700 0.319 0.000 3.185 162 N HA 0.006 4.839 4.740 0.156 0.000 0.238 162 N C 0.135 175.852 175.510 0.344 0.000 1.451 162 N CA -0.901 52.364 53.050 0.358 0.000 0.888 162 N CB -0.098 38.516 38.487 0.212 0.000 1.413 162 N HN -0.048 nan 8.380 nan 0.000 0.511 163 W N 0.361 121.581 121.300 -0.133 0.000 2.331 163 W HA -0.228 4.523 4.660 0.152 0.000 0.291 163 W C 0.449 176.892 176.519 -0.126 0.000 1.214 163 W CA 1.904 58.986 57.345 -0.438 0.000 1.228 163 W CB 0.115 29.014 29.460 -0.934 0.000 1.135 163 W HN 0.572 nan 8.180 nan 0.000 0.537 164 Q N 0.451 120.205 119.800 -0.076 0.000 2.049 164 Q HA -0.148 4.285 4.340 0.156 0.000 0.198 164 Q C 1.887 177.817 176.000 -0.115 0.000 0.971 164 Q CA 1.626 57.339 55.803 -0.151 0.000 0.833 164 Q CB -0.969 27.740 28.738 -0.047 0.000 0.896 164 Q HN 0.513 nan 8.270 nan 0.000 0.434 165 E N -0.277 119.924 120.200 0.001 0.000 2.150 165 E HA -0.172 4.272 4.350 0.156 0.000 0.193 165 E C 1.688 178.319 176.600 0.053 0.000 0.985 165 E CA 0.675 57.088 56.400 0.020 0.000 0.814 165 E CB -0.163 29.585 29.700 0.079 0.000 0.752 165 E HN 0.357 nan 8.360 nan 0.000 0.466 166 W N 1.704 122.954 121.300 -0.083 0.000 2.443 166 W HA -0.140 4.609 4.660 0.148 0.000 0.296 166 W C 2.486 178.896 176.519 -0.183 0.000 1.202 166 W CA 2.251 59.575 57.345 -0.035 0.000 1.312 166 W CB -0.243 29.320 29.460 0.171 0.000 1.120 166 W HN -0.006 nan 8.180 nan 0.000 0.536 167 T N -1.452 112.908 114.554 -0.323 0.000 2.962 167 T HA -0.206 4.238 4.350 0.156 0.000 0.270 167 T C 1.539 175.873 174.700 -0.610 0.000 1.088 167 T CA 1.525 63.274 62.100 -0.585 0.000 1.127 167 T CB -0.510 67.943 68.868 -0.692 0.000 0.883 167 T HN 0.337 nan 8.240 nan 0.000 0.493 168 Q N 0.290 119.830 119.800 -0.433 0.000 2.170 168 Q HA -0.101 4.332 4.340 0.156 0.000 0.203 168 Q C 2.579 178.308 176.000 -0.451 0.000 0.976 168 Q CA 1.256 56.810 55.803 -0.416 0.000 0.858 168 Q CB -0.077 28.507 28.738 -0.257 0.000 0.907 168 Q HN 0.524 nan 8.270 nan 0.000 0.433 169 Q N -0.689 118.872 119.800 -0.399 0.000 2.250 169 Q HA 0.063 4.496 4.340 0.156 0.000 0.200 169 Q C 2.005 177.646 176.000 -0.599 0.000 0.941 169 Q CA 1.010 56.603 55.803 -0.350 0.000 0.872 169 Q CB -0.133 28.516 28.738 -0.149 0.000 0.965 169 Q HN 0.334 nan 8.270 nan 0.000 0.480 170 A N 1.449 123.786 122.820 -0.806 0.000 1.940 170 A HA -0.103 4.310 4.320 0.156 0.000 0.219 170 A C 2.278 179.264 177.584 -0.996 0.000 1.176 170 A CA 1.807 53.127 52.037 -1.194 0.000 0.631 170 A CB -0.618 17.793 19.000 -0.982 0.000 0.814 170 A HN 0.333 nan 8.150 nan 0.000 0.446 171 A N -0.577 121.566 122.820 -1.128 0.000 2.125 171 A HA -0.123 4.290 4.320 0.156 0.000 0.219 171 A C 1.945 179.156 177.584 -0.622 0.000 1.156 171 A CA 1.729 53.055 52.037 -1.184 0.000 0.671 171 A CB -0.315 17.796 19.000 -1.482 0.000 0.794 171 A HN 0.586 nan 8.150 nan 0.000 0.459 172 K N -0.918 119.148 120.400 -0.557 0.000 2.353 172 K HA 0.088 4.502 4.320 0.156 0.000 0.195 172 K C 0.648 177.023 176.600 -0.376 0.000 1.031 172 K CA -0.144 55.919 56.287 -0.373 0.000 1.079 172 K CB 0.347 32.685 32.500 -0.270 0.000 0.857 172 K HN 0.271 nan 8.250 nan 0.000 0.535 173 Q N 0.957 120.408 119.800 -0.582 0.000 2.337 173 Q HA 0.200 4.633 4.340 0.156 0.000 0.255 173 Q C 0.073 175.775 176.000 -0.497 0.000 0.997 173 Q CA -0.013 55.417 55.803 -0.622 0.000 0.925 173 Q CB 1.497 29.516 28.738 -1.197 0.000 1.212 173 Q HN 0.240 nan 8.270 nan 0.000 0.436 174 A N 5.472 128.101 122.820 -0.319 0.000 2.220 174 A HA 0.208 4.621 4.320 0.156 0.000 0.211 174 A C 0.756 178.188 177.584 -0.252 0.000 1.176 174 A CA -0.052 51.847 52.037 -0.230 0.000 0.834 174 A CB 0.267 19.225 19.000 -0.071 0.000 0.868 174 A HN 0.672 nan 8.150 nan 0.000 0.488 175 L N -0.690 120.328 121.223 -0.342 0.000 2.466 175 L HA 0.189 4.622 4.340 0.156 0.000 0.257 175 L C 0.961 177.646 176.870 -0.309 0.000 1.189 175 L CA -0.219 54.374 54.840 -0.412 0.000 0.813 175 L CB 0.499 42.322 42.059 -0.393 0.000 1.118 175 L HN 0.080 nan 8.230 nan 0.000 0.471 176 T N 3.409 117.837 114.554 -0.211 0.000 3.176 176 T HA 0.403 4.847 4.350 0.156 0.000 0.301 176 T C -0.379 174.263 174.700 -0.097 0.000 1.115 176 T CA -0.424 61.614 62.100 -0.103 0.000 1.027 176 T CB -0.909 68.031 68.868 0.119 0.000 1.063 176 T HN 0.201 nan 8.240 nan 0.000 0.669 177 I N 3.903 124.370 120.570 -0.172 0.000 2.582 177 I HA 0.401 4.665 4.170 0.156 0.000 0.292 177 I C -0.152 175.943 176.117 -0.037 0.000 1.066 177 I CA -1.180 60.124 61.300 0.008 0.000 1.053 177 I CB 1.972 40.048 38.000 0.126 0.000 1.241 177 I HN 0.412 nan 8.210 nan 0.000 0.421 178 N N 4.567 123.407 118.700 0.233 0.000 2.442 178 N HA 0.157 4.990 4.740 0.156 0.000 0.265 178 N C -0.958 174.724 175.510 0.287 0.000 1.138 178 N CA -0.091 53.092 53.050 0.222 0.000 0.956 178 N CB 1.117 39.930 38.487 0.545 0.000 1.067 178 N HN 0.385 nan 8.380 nan 0.000 0.474 179 W N 2.368 123.548 121.300 -0.199 0.000 2.512 179 W HA 0.391 5.131 4.660 0.134 0.000 0.335 179 W C -0.392 176.190 176.519 0.106 0.000 1.088 179 W CA -0.503 56.884 57.345 0.070 0.000 1.236 179 W CB 0.350 29.794 29.460 -0.027 0.000 1.307 179 W HN 0.355 nan 8.180 nan 0.000 0.567 180 Y N 1.977 122.806 120.300 0.882 0.000 2.499 180 Y HA 0.414 5.047 4.550 0.138 0.000 0.347 180 Y C -0.729 175.382 175.900 0.353 0.000 0.987 180 Y CA -1.498 56.998 58.100 0.661 0.000 1.044 180 Y CB 1.743 40.485 38.460 0.471 0.000 1.245 180 Y HN 0.330 nan 8.280 nan 0.000 0.461 181 Y N 1.229 121.582 120.300 0.089 0.000 2.536 181 Y HA 0.895 5.537 4.550 0.153 0.000 0.347 181 Y C -1.202 174.704 175.900 0.010 0.000 1.000 181 Y CA -1.176 56.749 58.100 -0.291 0.000 1.051 181 Y CB 1.738 39.804 38.460 -0.656 0.000 1.259 181 Y HN 0.784 nan 8.280 nan 0.000 0.468 182 A N 3.597 126.132 122.820 -0.476 0.000 2.605 182 A HA 0.631 5.044 4.320 0.156 0.000 0.294 182 A C -2.078 175.056 177.584 -0.750 0.000 1.062 182 A CA -0.343 51.534 52.037 -0.266 0.000 0.682 182 A CB 1.437 20.499 19.000 0.104 0.000 1.278 182 A HN 0.839 nan 8.150 nan 0.000 0.410 183 D N -0.663 119.278 120.400 -0.764 0.000 2.583 183 D HA 0.359 5.093 4.640 0.156 0.000 0.248 183 D C 0.312 175.827 176.300 -1.310 0.000 1.209 183 D CA -0.149 53.121 54.000 -1.217 0.000 0.848 183 D CB 1.173 41.659 40.800 -0.523 0.000 1.431 183 D HN 0.744 nan 8.370 nan 0.000 0.436 184 V N 0.691 119.866 119.914 -1.231 0.000 2.828 184 V HA -0.152 4.061 4.120 0.156 0.000 0.260 184 V C 0.596 176.580 176.094 -0.184 0.000 1.101 184 V CA 1.661 63.658 62.300 -0.505 0.000 1.123 184 V CB -0.798 30.925 31.823 -0.167 0.000 0.704 184 V HN 0.499 nan 8.190 nan 0.000 0.493 185 N N 0.005 118.598 118.700 -0.178 0.000 2.280 185 N HA 0.180 5.014 4.740 0.156 0.000 0.192 185 N C 1.383 176.863 175.510 -0.050 0.000 1.109 185 N CA 0.977 53.987 53.050 -0.065 0.000 0.855 185 N CB 1.001 39.474 38.487 -0.024 0.000 0.974 185 N HN 0.610 nan 8.380 nan 0.000 0.482 186 G N 0.537 109.290 108.800 -0.078 0.000 2.179 186 G HA2 -0.219 3.834 3.960 0.156 0.000 0.220 186 G HA3 -0.219 3.834 3.960 0.156 0.000 0.220 186 G C -0.134 174.732 174.900 -0.056 0.000 0.990 186 G CA -0.525 44.553 45.100 -0.038 0.000 0.646 186 G HN 0.242 nan 8.290 nan 0.000 0.517 187 N N 0.844 119.509 118.700 -0.059 0.000 2.525 187 N HA 0.614 5.447 4.740 0.156 0.000 0.271 187 N C 0.508 176.025 175.510 0.012 0.000 1.194 187 N CA 0.748 53.743 53.050 -0.091 0.000 0.964 187 N CB 1.517 40.010 38.487 0.009 0.000 1.126 187 N HN 0.820 nan 8.380 nan 0.000 0.452 188 I N -3.165 117.343 120.570 -0.103 0.000 2.934 188 I HA 0.888 5.151 4.170 0.156 0.000 0.306 188 I C -0.062 176.048 176.117 -0.012 0.000 1.110 188 I CA -0.994 60.355 61.300 0.083 0.000 1.019 188 I CB 2.436 40.476 38.000 0.067 0.000 1.227 188 I HN 0.443 nan 8.210 nan 0.000 0.434 189 G N 2.027 110.975 108.800 0.247 0.000 2.684 189 G HA2 0.628 4.682 3.960 0.156 0.000 0.290 189 G HA3 0.628 4.682 3.960 0.156 0.000 0.290 189 G C -2.560 172.700 174.900 0.600 0.000 1.425 189 G CA -0.652 44.579 45.100 0.219 0.000 0.822 189 G HN 0.892 nan 8.290 nan 0.000 0.482 190 Y N -0.180 120.439 120.300 0.532 0.000 2.482 190 Y HA 0.629 5.266 4.550 0.146 0.000 0.334 190 Y C -1.693 174.489 175.900 0.470 0.000 1.091 190 Y CA -0.969 57.391 58.100 0.433 0.000 1.027 190 Y CB 2.016 40.634 38.460 0.263 0.000 1.306 190 Y HN 0.599 nan 8.280 nan 0.000 0.446 191 V N 5.319 125.034 119.914 -0.331 0.000 2.668 191 V HA 0.202 4.416 4.120 0.156 0.000 0.304 191 V C -1.137 174.537 176.094 -0.700 0.000 1.071 191 V CA -0.830 61.212 62.300 -0.430 0.000 0.894 191 V CB 1.526 33.280 31.823 -0.114 0.000 1.008 191 V HN 0.840 nan 8.190 nan 0.000 0.425 192 H N 3.619 122.222 119.070 -0.778 0.000 3.109 192 H HA 0.446 5.093 4.556 0.152 0.000 0.266 192 H C 0.711 175.871 175.328 -0.280 0.000 1.334 192 H CA 0.234 56.010 56.048 -0.454 0.000 1.456 192 H CB 0.343 29.850 29.762 -0.425 0.000 1.587 192 H HN 0.860 nan 8.280 nan 0.000 0.500 193 T N 1.534 115.806 114.554 -0.470 0.000 2.754 193 T HA 0.632 5.075 4.350 0.156 0.000 0.286 193 T C 0.627 175.154 174.700 -0.288 0.000 0.997 193 T CA -0.009 61.827 62.100 -0.440 0.000 0.982 193 T CB 1.193 69.538 68.868 -0.871 0.000 1.027 193 T HN 0.980 nan 8.240 nan 0.000 0.529 194 G N -0.841 107.813 108.800 -0.244 0.000 2.375 194 G HA2 0.503 4.557 3.960 0.156 0.000 0.663 194 G HA3 0.503 4.557 3.960 0.156 0.000 0.663 194 G C -0.655 174.004 174.900 -0.402 0.000 1.391 194 G CA -0.496 44.401 45.100 -0.338 0.000 0.949 194 G HN 1.318 nan 8.290 nan 0.000 0.646 195 A N 0.373 122.874 122.820 -0.532 0.000 2.320 195 A HA 0.812 5.226 4.320 0.156 0.000 0.287 195 A C -0.876 176.228 177.584 -0.800 0.000 1.181 195 A CA -0.191 51.603 52.037 -0.404 0.000 0.831 195 A CB 0.332 19.221 19.000 -0.184 0.000 1.102 195 A HN 1.195 nan 8.150 nan 0.000 0.513 196 Y N 2.964 123.224 120.300 -0.066 0.000 2.391 196 Y HA 0.474 5.112 4.550 0.147 0.000 0.341 196 Y C -2.170 173.563 175.900 -0.277 0.000 0.965 196 Y CA -2.524 55.497 58.100 -0.133 0.000 1.067 196 Y CB 2.087 40.534 38.460 -0.022 0.000 1.199 196 Y HN 0.518 nan 8.280 nan 0.000 0.450 197 P HA 0.012 nan 4.420 nan 0.000 0.275 197 P C -0.684 176.388 177.300 -0.381 0.000 1.228 197 P CA -0.157 62.500 63.100 -0.738 0.000 0.786 197 P CB 1.343 31.848 31.700 -1.991 0.000 0.927 198 D N 2.817 123.090 120.400 -0.211 0.000 2.456 198 D HA 0.140 4.874 4.640 0.156 0.000 0.219 198 D C -0.106 176.204 176.300 0.017 0.000 1.126 198 D CA -0.363 53.602 54.000 -0.058 0.000 0.890 198 D CB 0.036 40.843 40.800 0.012 0.000 1.025 198 D HN 0.160 nan 8.370 nan 0.000 0.511 199 R N 2.373 122.872 120.500 -0.002 0.000 2.490 199 R HA 0.228 4.661 4.340 0.156 0.000 0.278 199 R C 0.741 177.178 176.300 0.227 0.000 1.069 199 R CA -0.758 55.438 56.100 0.160 0.000 1.080 199 R CB 0.876 31.133 30.300 -0.072 0.000 1.030 199 R HN 0.398 nan 8.270 nan 0.000 0.491 200 Q N 0.687 120.707 119.800 0.366 0.000 2.474 200 Q HA -0.010 4.423 4.340 0.156 0.000 0.256 200 Q C 0.096 176.241 176.000 0.241 0.000 1.048 200 Q CA 0.303 56.243 55.803 0.227 0.000 0.922 200 Q CB 0.853 29.651 28.738 0.100 0.000 1.288 200 Q HN 0.516 nan 8.270 nan 0.000 0.484 201 S N -0.524 115.250 115.700 0.124 0.000 2.533 201 S HA 0.356 4.919 4.470 0.156 0.000 0.282 201 S C 0.955 175.694 174.600 0.232 0.000 1.304 201 S CA 0.811 59.093 58.200 0.136 0.000 1.063 201 S CB -0.098 63.141 63.200 0.065 0.000 0.881 201 S HN 0.784 nan 8.310 nan 0.000 0.493 202 G N 3.175 112.140 108.800 0.275 0.000 2.194 202 G HA2 -0.233 3.821 3.960 0.156 0.000 0.236 202 G HA3 -0.233 3.821 3.960 0.156 0.000 0.236 202 G C 0.067 175.225 174.900 0.429 0.000 0.987 202 G CA 0.390 45.697 45.100 0.346 0.000 0.635 202 G HN 1.010 nan 8.290 nan 0.000 0.520 203 H N 1.266 120.563 119.070 0.379 0.000 2.944 203 H HA 0.437 5.086 4.556 0.156 0.000 0.278 203 H C -0.658 174.718 175.328 0.080 0.000 1.083 203 H CA -0.351 55.840 56.048 0.239 0.000 1.479 203 H CB 0.508 30.491 29.762 0.369 0.000 1.486 203 H HN 0.123 nan 8.280 nan 0.000 0.493 204 D N 7.721 128.290 120.400 0.282 0.000 2.365 204 D HA 0.041 4.774 4.640 0.156 0.000 0.237 204 D C -1.683 174.737 176.300 0.200 0.000 1.190 204 D CA -2.256 51.835 54.000 0.152 0.000 0.867 204 D CB 1.572 42.404 40.800 0.053 0.000 1.050 204 D HN 0.474 nan 8.370 nan 0.000 0.491 205 P HA 0.004 nan 4.420 nan 0.000 0.242 205 P C 0.628 177.957 177.300 0.048 0.000 1.197 205 P CA 0.260 63.365 63.100 0.008 0.000 0.765 205 P CB 0.298 31.932 31.700 -0.111 0.000 0.936 206 R N -0.906 119.622 120.500 0.046 0.000 2.312 206 R HA 0.315 4.748 4.340 0.156 0.000 0.205 206 R C 0.731 177.051 176.300 0.034 0.000 0.904 206 R CA 0.171 56.294 56.100 0.040 0.000 1.052 206 R CB 0.134 30.458 30.300 0.041 0.000 1.014 206 R HN 0.237 nan 8.270 nan 0.000 0.503 207 L N 0.398 121.634 121.223 0.023 0.000 2.371 207 L HA 0.506 4.939 4.340 0.156 0.000 0.262 207 L C -2.476 174.345 176.870 -0.082 0.000 1.006 207 L CA -2.703 52.120 54.840 -0.028 0.000 0.818 207 L CB 2.038 44.067 42.059 -0.050 0.000 1.354 207 L HN -0.252 nan 8.230 nan 0.000 0.415 208 P HA 0.148 nan 4.420 nan 0.000 0.270 208 P C -1.152 175.946 177.300 -0.338 0.000 1.223 208 P CA -0.288 62.710 63.100 -0.171 0.000 0.785 208 P CB 0.663 32.334 31.700 -0.049 0.000 0.923 209 V N -1.567 118.038 119.914 -0.516 0.000 2.864 209 V HA 0.634 4.847 4.120 0.156 0.000 0.314 209 V C -2.745 173.080 176.094 -0.448 0.000 1.073 209 V CA -3.289 58.595 62.300 -0.694 0.000 0.956 209 V CB 1.452 32.678 31.823 -0.996 0.000 1.023 209 V HN 0.289 nan 8.190 nan 0.000 0.435 210 P HA 0.222 nan 4.420 nan 0.000 0.266 210 P C 0.789 178.155 177.300 0.110 0.000 1.195 210 P CA 0.480 63.541 63.100 -0.065 0.000 0.768 210 P CB 0.689 32.411 31.700 0.036 0.000 0.838 211 G N 1.024 109.905 108.800 0.134 0.000 3.371 211 G HA2 -0.025 4.028 3.960 0.156 0.000 0.248 211 G HA3 -0.025 4.028 3.960 0.156 0.000 0.248 211 G C 0.939 176.075 174.900 0.393 0.000 1.161 211 G CA 0.064 45.305 45.100 0.235 0.000 0.796 211 G HN 0.524 nan 8.290 nan 0.000 0.539 212 T N -3.361 111.364 114.554 0.286 0.000 3.085 212 T HA 0.353 4.797 4.350 0.156 0.000 0.263 212 T C 1.827 176.669 174.700 0.237 0.000 1.127 212 T CA 1.289 63.527 62.100 0.230 0.000 1.103 212 T CB 0.273 69.202 68.868 0.101 0.000 0.921 212 T HN 0.902 nan 8.240 nan 0.000 0.510 213 G N 1.423 110.412 108.800 0.315 0.000 3.033 213 G HA2 -0.202 3.852 3.960 0.156 0.000 0.196 213 G HA3 -0.202 3.852 3.960 0.156 0.000 0.196 213 G C 0.809 175.781 174.900 0.120 0.000 1.078 213 G CA 0.248 45.456 45.100 0.181 0.000 0.805 213 G HN 0.456 nan 8.290 nan 0.000 0.472 214 K N -0.305 120.128 120.400 0.055 0.000 2.360 214 K HA -0.026 4.387 4.320 0.156 0.000 0.201 214 K C 1.416 177.824 176.600 -0.320 0.000 1.046 214 K CA 1.480 57.674 56.287 -0.154 0.000 0.945 214 K CB -0.218 32.151 32.500 -0.218 0.000 0.750 214 K HN 0.565 nan 8.250 nan 0.000 0.464 215 W N 1.349 122.725 121.300 0.128 0.000 3.008 215 W HA 0.184 4.937 4.660 0.155 0.000 0.355 215 W C -0.408 176.297 176.519 0.310 0.000 1.095 215 W CA -0.884 56.539 57.345 0.130 0.000 1.738 215 W CB 0.464 29.900 29.460 -0.041 0.000 1.091 215 W HN -0.107 nan 8.180 nan 0.000 0.574 216 D N 0.251 120.947 120.400 0.493 0.000 2.478 216 D HA -0.112 4.622 4.640 0.156 0.000 0.234 216 D C 0.418 177.010 176.300 0.487 0.000 1.154 216 D CA 0.488 54.757 54.000 0.449 0.000 0.874 216 D CB 0.495 41.470 40.800 0.291 0.000 1.198 216 D HN -0.215 nan 8.370 nan 0.000 0.455 217 W N 1.625 123.166 121.300 0.402 0.000 2.170 217 W HA 0.034 4.786 4.660 0.154 0.000 0.342 217 W C 1.548 178.173 176.519 0.176 0.000 1.294 217 W CA -0.463 57.058 57.345 0.293 0.000 1.246 217 W CB -0.063 29.548 29.460 0.252 0.000 1.156 217 W HN 0.401 nan 8.180 nan 0.000 0.572 218 K N 1.330 121.943 120.400 0.354 0.000 2.366 218 K HA 0.185 4.599 4.320 0.156 0.000 0.198 218 K C 1.116 177.820 176.600 0.173 0.000 1.044 218 K CA 0.991 57.400 56.287 0.203 0.000 0.973 218 K CB 0.284 32.864 32.500 0.134 0.000 0.767 218 K HN 0.645 nan 8.250 nan 0.000 0.475 219 G N 0.425 109.348 108.800 0.205 0.000 2.403 219 G HA2 0.102 4.155 3.960 0.156 0.000 0.223 219 G HA3 0.102 4.155 3.960 0.156 0.000 0.223 219 G C -1.852 173.098 174.900 0.084 0.000 1.287 219 G CA -1.026 44.164 45.100 0.149 0.000 0.982 219 G HN -0.006 nan 8.290 nan 0.000 0.471 220 L N 0.827 122.073 121.223 0.037 0.000 2.346 220 L HA 0.603 5.037 4.340 0.156 0.000 0.274 220 L C 0.490 177.362 176.870 0.003 0.000 1.007 220 L CA -0.905 53.924 54.840 -0.019 0.000 0.818 220 L CB 1.803 43.850 42.059 -0.020 0.000 1.284 220 L HN 0.462 nan 8.230 nan 0.000 0.424 221 L N 2.743 123.968 121.223 0.004 0.000 2.483 221 L HA 0.157 4.590 4.340 0.156 0.000 0.275 221 L C -1.934 174.966 176.870 0.050 0.000 1.220 221 L CA -1.364 53.496 54.840 0.033 0.000 0.833 221 L CB -0.043 42.050 42.059 0.056 0.000 1.102 221 L HN 0.366 nan 8.230 nan 0.000 0.490 222 P HA 0.085 nan 4.420 nan 0.000 0.278 222 P C 0.322 177.680 177.300 0.098 0.000 1.258 222 P CA -0.578 62.562 63.100 0.067 0.000 0.811 222 P CB 0.511 32.239 31.700 0.048 0.000 1.063 223 F N 1.289 121.208 119.950 -0.052 0.000 2.192 223 F HA -0.221 4.397 4.527 0.152 0.000 0.301 223 F C 2.109 177.876 175.800 -0.056 0.000 1.079 223 F CA 1.826 59.780 58.000 -0.077 0.000 1.303 223 F CB -0.436 38.489 39.000 -0.126 0.000 1.024 223 F HN 0.366 nan 8.300 nan 0.000 0.494 224 E N -0.069 120.103 120.200 -0.045 0.000 2.147 224 E HA -0.258 4.185 4.350 0.156 0.000 0.199 224 E C 2.082 178.587 176.600 -0.158 0.000 1.005 224 E CA 1.997 58.329 56.400 -0.113 0.000 0.810 224 E CB -0.258 29.428 29.700 -0.023 0.000 0.736 224 E HN 0.305 nan 8.360 nan 0.000 0.460 225 M N 0.437 119.975 119.600 -0.103 0.000 2.229 225 M HA -0.030 4.543 4.480 0.156 0.000 0.264 225 M C 0.190 176.417 176.300 -0.122 0.000 1.063 225 M CA 0.559 55.816 55.300 -0.071 0.000 1.114 225 M CB -1.288 31.310 32.600 -0.004 0.000 1.387 225 M HN -0.044 nan 8.290 nan 0.000 0.420 226 N N 1.829 120.393 118.700 -0.225 0.000 2.411 226 N HA 0.057 4.890 4.740 0.156 0.000 0.265 226 N C -2.479 172.843 175.510 -0.313 0.000 1.266 226 N CA -0.520 52.367 53.050 -0.271 0.000 0.889 226 N CB -0.158 38.095 38.487 -0.391 0.000 1.069 226 N HN 0.021 nan 8.380 nan 0.000 0.476 227 P HA -0.033 nan 4.420 nan 0.000 0.262 227 P C -0.632 176.536 177.300 -0.220 0.000 1.182 227 P CA 0.484 63.439 63.100 -0.242 0.000 0.761 227 P CB 0.329 31.802 31.700 -0.378 0.000 0.795 228 K N 0.944 121.293 120.400 -0.085 0.000 2.575 228 K HA 0.796 5.210 4.320 0.156 0.000 0.279 228 K C -1.993 174.718 176.600 0.186 0.000 0.969 228 K CA -1.124 55.181 56.287 0.031 0.000 0.868 228 K CB 1.975 34.493 32.500 0.030 0.000 1.457 228 K HN 0.180 nan 8.250 nan 0.000 0.426 229 V N 1.860 121.959 119.914 0.309 0.000 2.932 229 V HA 0.508 4.722 4.120 0.156 0.000 0.307 229 V C -2.245 173.913 176.094 0.107 0.000 1.147 229 V CA -0.579 61.843 62.300 0.202 0.000 0.951 229 V CB 2.030 33.943 31.823 0.149 0.000 1.031 229 V HN 0.799 nan 8.190 nan 0.000 0.426 230 Y N 6.044 126.194 120.300 -0.250 0.000 2.350 230 Y HA 0.527 5.169 4.550 0.154 0.000 0.338 230 Y C 0.481 176.169 175.900 -0.353 0.000 0.961 230 Y CA -0.893 56.820 58.100 -0.644 0.000 1.100 230 Y CB 1.299 39.084 38.460 -1.126 0.000 1.179 230 Y HN 0.842 nan 8.280 nan 0.000 0.454 231 N N 4.797 123.074 118.700 -0.705 0.000 2.696 231 N HA -0.147 4.687 4.740 0.156 0.000 0.256 231 N C -2.750 172.614 175.510 -0.245 0.000 1.031 231 N CA 0.747 53.499 53.050 -0.497 0.000 0.730 231 N CB -0.941 37.166 38.487 -0.633 0.000 0.894 231 N HN 0.494 nan 8.380 nan 0.000 0.544 232 P HA -0.037 nan 4.420 nan 0.000 0.267 232 P C 0.814 178.043 177.300 -0.118 0.000 1.200 232 P CA 0.085 63.110 63.100 -0.125 0.000 0.772 232 P CB 0.737 32.356 31.700 -0.135 0.000 0.855 233 Q N 1.257 121.000 119.800 -0.095 0.000 2.197 233 Q HA -0.166 4.268 4.340 0.156 0.000 0.207 233 Q C 2.102 178.059 176.000 -0.071 0.000 0.984 233 Q CA 2.126 57.885 55.803 -0.073 0.000 0.869 233 Q CB -0.546 28.159 28.738 -0.056 0.000 0.906 233 Q HN 0.642 nan 8.270 nan 0.000 0.426 234 S N -0.527 115.102 115.700 -0.119 0.000 2.442 234 S HA -0.030 4.533 4.470 0.156 0.000 0.236 234 S C 1.675 176.266 174.600 -0.015 0.000 1.007 234 S CA 0.733 58.858 58.200 -0.125 0.000 0.965 234 S CB -0.304 62.658 63.200 -0.396 0.000 0.773 234 S HN 0.606 nan 8.310 nan 0.000 0.504 235 G N 0.346 109.124 108.800 -0.037 0.000 2.159 235 G HA2 -0.248 3.805 3.960 0.156 0.000 0.256 235 G HA3 -0.248 3.805 3.960 0.156 0.000 0.256 235 G C -0.100 174.887 174.900 0.145 0.000 0.977 235 G CA 0.574 45.699 45.100 0.042 0.000 0.652 235 G HN 1.343 nan 8.290 nan 0.000 0.531 236 Y N -1.936 118.362 120.300 -0.003 0.000 2.638 236 Y HA 0.784 5.425 4.550 0.152 0.000 0.335 236 Y C -1.015 174.905 175.900 0.034 0.000 1.155 236 Y CA -2.361 55.753 58.100 0.024 0.000 1.046 236 Y CB 1.141 39.614 38.460 0.022 0.000 1.303 236 Y HN 0.188 nan 8.280 nan 0.000 0.460 237 I N 2.726 123.435 120.570 0.233 0.000 2.500 237 I HA 0.748 5.012 4.170 0.156 0.000 0.286 237 I C -0.897 175.376 176.117 0.260 0.000 1.063 237 I CA -0.974 60.405 61.300 0.132 0.000 1.062 237 I CB 1.788 39.906 38.000 0.197 0.000 1.223 237 I HN 0.922 nan 8.210 nan 0.000 0.435 238 A N 6.076 129.038 122.820 0.236 0.000 2.386 238 A HA 0.805 5.219 4.320 0.156 0.000 0.311 238 A C -1.083 176.598 177.584 0.163 0.000 1.068 238 A CA -0.575 51.619 52.037 0.262 0.000 0.743 238 A CB 1.863 21.064 19.000 0.336 0.000 1.258 238 A HN 0.699 nan 8.150 nan 0.000 0.429 239 N N 1.104 119.920 118.700 0.193 0.000 2.367 239 N HA 0.282 5.115 4.740 0.156 0.000 0.278 239 N C -2.096 173.625 175.510 0.352 0.000 1.117 239 N CA -0.189 53.009 53.050 0.248 0.000 0.867 239 N CB 1.899 40.594 38.487 0.348 0.000 1.649 239 N HN 0.702 nan 8.380 nan 0.000 0.479 240 W N 3.892 125.302 121.300 0.183 0.000 1.139 240 W HA 0.340 5.070 4.660 0.117 0.000 0.302 240 W C -0.309 176.350 176.519 0.235 0.000 0.847 240 W CA -0.616 56.845 57.345 0.194 0.000 1.982 240 W CB -1.310 28.230 29.460 0.134 0.000 1.803 240 W HN 0.849 nan 8.180 nan 0.000 0.492 241 N N 1.030 120.080 118.700 0.584 0.000 2.800 241 N HA -0.264 4.570 4.740 0.156 0.000 0.250 241 N C 0.345 176.224 175.510 0.615 0.000 1.078 241 N CA 1.178 54.604 53.050 0.626 0.000 0.804 241 N CB -1.013 37.794 38.487 0.534 0.000 1.135 241 N HN 0.418 nan 8.380 nan 0.000 0.565 242 N N -0.005 118.875 118.700 0.300 0.000 2.364 242 N HA 0.134 4.967 4.740 0.156 0.000 0.264 242 N C -0.013 175.004 175.510 -0.822 0.000 1.263 242 N CA -0.319 52.670 53.050 -0.101 0.000 0.959 242 N CB 0.684 39.126 38.487 -0.075 0.000 1.204 242 N HN 0.043 nan 8.380 nan 0.000 0.550 243 S N -0.262 114.514 115.700 -1.539 0.000 2.537 243 S HA 0.089 4.652 4.470 0.156 0.000 0.286 243 S C -1.465 172.714 174.600 -0.702 0.000 1.299 243 S CA -1.066 56.153 58.200 -1.635 0.000 1.067 243 S CB 0.170 62.875 63.200 -0.826 0.000 0.864 243 S HN 0.421 nan 8.310 nan 0.000 0.494 244 P HA -0.018 nan 4.420 nan 0.000 0.217 244 P C -0.037 177.155 177.300 -0.180 0.000 1.150 244 P CA 0.899 63.843 63.100 -0.260 0.000 0.832 244 P CB 0.148 31.550 31.700 -0.496 0.000 0.787 245 Q N -1.735 117.947 119.800 -0.197 0.000 2.479 245 Q HA 0.202 4.635 4.340 0.156 0.000 0.276 245 Q C -1.155 174.843 176.000 -0.003 0.000 0.989 245 Q CA -0.893 54.863 55.803 -0.079 0.000 0.864 245 Q CB 1.416 30.107 28.738 -0.080 0.000 1.444 245 Q HN -0.265 nan 8.270 nan 0.000 0.388 246 K N 1.878 122.282 120.400 0.006 0.000 2.484 246 K HA -0.062 4.351 4.320 0.156 0.000 0.280 246 K C -0.695 175.949 176.600 0.072 0.000 1.013 246 K CA 1.341 57.650 56.287 0.035 0.000 1.029 246 K CB 0.239 32.752 32.500 0.022 0.000 0.902 246 K HN 0.716 nan 8.250 nan 0.000 0.481 247 D N 1.072 121.527 120.400 0.092 0.000 2.911 247 D HA -0.262 4.471 4.640 0.156 0.000 0.199 247 D C -0.715 175.656 176.300 0.119 0.000 1.041 247 D CA 1.009 55.064 54.000 0.092 0.000 1.013 247 D CB -1.521 39.316 40.800 0.061 0.000 1.093 247 D HN 0.569 nan 8.370 nan 0.000 0.431 248 Y N 2.715 123.037 120.300 0.037 0.000 2.365 248 Y HA 0.392 5.033 4.550 0.150 0.000 0.340 248 Y C -1.951 174.067 175.900 0.198 0.000 1.016 248 Y CA -1.532 56.593 58.100 0.042 0.000 1.196 248 Y CB 0.975 39.400 38.460 -0.058 0.000 1.167 248 Y HN -0.162 nan 8.280 nan 0.000 0.509 249 P HA 0.295 nan 4.420 nan 0.000 0.284 249 P C -0.965 176.293 177.300 -0.069 0.000 1.253 249 P CA -0.295 62.729 63.100 -0.128 0.000 0.800 249 P CB 1.528 33.102 31.700 -0.210 0.000 0.961 250 A N 2.806 125.595 122.820 -0.051 0.000 2.280 250 A HA 0.332 4.745 4.320 0.156 0.000 0.268 250 A C 0.728 178.156 177.584 -0.261 0.000 1.111 250 A CA -0.318 51.422 52.037 -0.495 0.000 0.814 250 A CB -0.417 18.094 19.000 -0.815 0.000 1.093 250 A HN 0.611 nan 8.150 nan 0.000 0.498 251 S N -0.938 114.555 115.700 -0.345 0.000 2.558 251 S HA 0.026 4.589 4.470 0.156 0.000 0.287 251 S C 0.827 175.352 174.600 -0.126 0.000 1.321 251 S CA 0.457 58.529 58.200 -0.213 0.000 1.048 251 S CB 0.061 63.036 63.200 -0.375 0.000 0.844 251 S HN 0.710 nan 8.310 nan 0.000 0.512 252 D N 3.246 123.611 120.400 -0.058 0.000 2.363 252 D HA -0.009 4.725 4.640 0.156 0.000 0.226 252 D C 0.512 176.801 176.300 -0.017 0.000 1.020 252 D CA 0.135 54.126 54.000 -0.015 0.000 0.892 252 D CB -0.550 40.257 40.800 0.013 0.000 0.900 252 D HN 0.502 nan 8.370 nan 0.000 0.531 253 L N 1.592 122.768 121.223 -0.079 0.000 2.667 253 L HA -0.082 4.351 4.340 0.156 0.000 0.278 253 L C 1.227 178.014 176.870 -0.139 0.000 1.217 253 L CA -0.452 54.282 54.840 -0.178 0.000 0.935 253 L CB 0.045 41.991 42.059 -0.189 0.000 1.193 253 L HN 0.135 nan 8.230 nan 0.000 0.493 254 F N 2.169 122.068 119.950 -0.084 0.000 2.250 254 F HA -0.125 4.503 4.527 0.169 0.000 0.301 254 F C 1.882 177.663 175.800 -0.032 0.000 1.077 254 F CA 0.956 58.928 58.000 -0.048 0.000 1.348 254 F CB -0.631 38.281 39.000 -0.147 0.000 1.040 254 F HN 0.427 nan 8.300 nan 0.000 0.509 255 A N -1.013 121.568 122.820 -0.399 0.000 2.278 255 A HA 0.224 4.638 4.320 0.156 0.000 0.212 255 A C -0.099 177.458 177.584 -0.044 0.000 1.213 255 A CA -0.128 51.815 52.037 -0.156 0.000 0.840 255 A CB -1.086 17.703 19.000 -0.351 0.000 0.866 255 A HN 0.401 nan 8.150 nan 0.000 0.489 256 F N -0.042 119.797 119.950 -0.184 0.000 2.493 256 F HA 0.700 5.313 4.527 0.143 0.000 0.329 256 F C -0.958 174.717 175.800 -0.208 0.000 1.126 256 F CA -1.179 56.687 58.000 -0.223 0.000 0.937 256 F CB 1.253 40.082 39.000 -0.285 0.000 1.146 256 F HN -0.052 nan 8.300 nan 0.000 0.442 257 L N 4.740 125.620 121.223 -0.571 0.000 2.434 257 L HA 0.389 4.823 4.340 0.156 0.000 0.260 257 L C -1.668 174.986 176.870 -0.360 0.000 0.983 257 L CA -0.762 53.891 54.840 -0.312 0.000 0.820 257 L CB 2.345 44.356 42.059 -0.081 0.000 1.361 257 L HN 0.528 nan 8.230 nan 0.000 0.410 258 W N 2.162 123.422 121.300 -0.067 0.000 2.299 258 W HA 0.696 5.436 4.660 0.133 0.000 0.319 258 W C 0.245 176.763 176.519 -0.002 0.000 1.008 258 W CA -1.009 56.312 57.345 -0.039 0.000 1.384 258 W CB 1.470 30.977 29.460 0.077 0.000 1.220 258 W HN 0.543 nan 8.180 nan 0.000 0.402 259 G N 0.181 109.091 108.800 0.184 0.000 3.022 259 G HA2 0.462 4.516 3.960 0.156 0.000 0.284 259 G HA3 0.462 4.516 3.960 0.156 0.000 0.284 259 G C 0.759 175.716 174.900 0.096 0.000 1.375 259 G CA -0.145 45.037 45.100 0.137 0.000 0.902 259 G HN 0.394 nan 8.290 nan 0.000 0.538 260 G N -0.256 108.625 108.800 0.135 0.000 2.475 260 G HA2 0.223 4.277 3.960 0.156 0.000 0.220 260 G HA3 0.223 4.277 3.960 0.156 0.000 0.220 260 G C 0.958 175.810 174.900 -0.079 0.000 1.125 260 G CA 1.629 46.810 45.100 0.135 0.000 0.755 260 G HN 1.267 nan 8.290 nan 0.000 0.565 261 A N 0.382 123.079 122.820 -0.205 0.000 2.316 261 A HA 0.540 4.954 4.320 0.156 0.000 0.311 261 A C -0.715 176.727 177.584 -0.236 0.000 1.339 261 A CA -0.384 51.367 52.037 -0.477 0.000 0.960 261 A CB 0.374 19.021 19.000 -0.588 0.000 1.152 261 A HN 0.189 nan 8.150 nan 0.000 0.547 262 D N 2.114 122.383 120.400 -0.219 0.000 2.964 262 D HA 0.159 4.892 4.640 0.156 0.000 0.234 262 D C 1.102 177.303 176.300 -0.164 0.000 1.223 262 D CA -0.479 53.431 54.000 -0.150 0.000 0.889 262 D CB 1.366 42.124 40.800 -0.069 0.000 1.609 262 D HN 0.625 nan 8.370 nan 0.000 0.523 263 R N 1.999 122.364 120.500 -0.225 0.000 2.241 263 R HA -0.058 4.376 4.340 0.156 0.000 0.224 263 R C 1.476 177.778 176.300 0.003 0.000 1.101 263 R CA 0.753 56.693 56.100 -0.268 0.000 0.995 263 R CB -0.340 29.535 30.300 -0.709 0.000 0.870 263 R HN 0.210 nan 8.270 nan 0.000 0.463 264 V N 1.691 121.662 119.914 0.095 0.000 2.913 264 V HA -0.159 4.055 4.120 0.156 0.000 0.260 264 V C 1.435 177.600 176.094 0.118 0.000 1.098 264 V CA 2.166 64.614 62.300 0.247 0.000 1.121 264 V CB -0.362 31.581 31.823 0.201 0.000 0.714 264 V HN 0.496 nan 8.190 nan 0.000 0.487 265 T N -0.014 114.557 114.554 0.029 0.000 2.881 265 T HA -0.121 4.322 4.350 0.156 0.000 0.270 265 T C 1.721 176.400 174.700 -0.035 0.000 1.068 265 T CA 1.316 63.406 62.100 -0.017 0.000 1.131 265 T CB -0.211 68.620 68.868 -0.062 0.000 0.871 265 T HN 0.527 nan 8.240 nan 0.000 0.479 266 E N 0.888 121.086 120.200 -0.003 0.000 2.153 266 E HA -0.019 4.425 4.350 0.156 0.000 0.194 266 E C 2.093 178.624 176.600 -0.115 0.000 0.988 266 E CA 0.781 57.162 56.400 -0.032 0.000 0.811 266 E CB -0.221 29.519 29.700 0.067 0.000 0.746 266 E HN 0.558 nan 8.360 nan 0.000 0.466 267 I N 1.082 121.591 120.570 -0.103 0.000 2.339 267 I HA -0.172 4.091 4.170 0.156 0.000 0.245 267 I C 1.774 177.710 176.117 -0.302 0.000 1.096 267 I CA 0.655 61.772 61.300 -0.306 0.000 1.408 267 I CB -0.197 37.643 38.000 -0.266 0.000 1.092 267 I HN -0.114 nan 8.210 nan 0.000 0.423 268 D N 1.079 121.391 120.400 -0.147 0.000 2.133 268 D HA -0.240 4.493 4.640 0.156 0.000 0.195 268 D C 2.132 178.302 176.300 -0.216 0.000 0.997 268 D CA 1.290 55.207 54.000 -0.139 0.000 0.840 268 D CB -0.369 40.458 40.800 0.046 0.000 0.947 268 D HN 0.242 nan 8.370 nan 0.000 0.452 269 R N 0.391 120.790 120.500 -0.168 0.000 2.083 269 R HA -0.087 4.346 4.340 0.156 0.000 0.237 269 R C 2.461 178.629 176.300 -0.220 0.000 1.137 269 R CA 0.960 56.962 56.100 -0.165 0.000 0.951 269 R CB -0.277 29.940 30.300 -0.139 0.000 0.851 269 R HN 0.184 nan 8.270 nan 0.000 0.434 270 L N 0.437 121.491 121.223 -0.280 0.000 2.217 270 L HA -0.121 4.312 4.340 0.156 0.000 0.211 270 L C 2.264 178.929 176.870 -0.341 0.000 1.107 270 L CA 0.729 55.384 54.840 -0.308 0.000 0.783 270 L CB -0.235 41.602 42.059 -0.371 0.000 0.919 270 L HN 0.284 nan 8.230 nan 0.000 0.442 271 L N -0.638 120.324 121.223 -0.435 0.000 2.179 271 L HA -0.106 4.328 4.340 0.156 0.000 0.208 271 L C 2.267 178.900 176.870 -0.396 0.000 1.096 271 L CA 1.032 55.574 54.840 -0.496 0.000 0.779 271 L CB -0.243 41.314 42.059 -0.836 0.000 0.922 271 L HN 0.300 nan 8.230 nan 0.000 0.443 272 E N -0.477 119.526 120.200 -0.329 0.000 2.318 272 E HA -0.180 4.264 4.350 0.156 0.000 0.193 272 E C 1.903 178.425 176.600 -0.129 0.000 0.998 272 E CA 0.140 56.434 56.400 -0.176 0.000 0.859 272 E CB 0.123 29.763 29.700 -0.099 0.000 0.812 272 E HN 0.444 nan 8.360 nan 0.000 0.492 273 Q N 1.678 121.386 119.800 -0.154 0.000 2.077 273 Q HA -0.139 4.294 4.340 0.156 0.000 0.206 273 Q C 0.281 176.218 176.000 -0.105 0.000 0.989 273 Q CA 1.322 57.050 55.803 -0.125 0.000 0.853 273 Q CB 0.225 28.875 28.738 -0.147 0.000 0.907 273 Q HN -0.051 nan 8.270 nan 0.000 0.418 274 K N -0.154 120.176 120.400 -0.117 0.000 2.206 274 K HA 0.202 4.616 4.320 0.156 0.000 0.264 274 K C -2.128 174.425 176.600 -0.078 0.000 0.967 274 K CA -2.106 54.126 56.287 -0.092 0.000 0.844 274 K CB 1.793 34.234 32.500 -0.098 0.000 1.099 274 K HN -0.065 nan 8.250 nan 0.000 0.441 275 P HA -0.128 nan 4.420 nan 0.000 0.215 275 P C -0.475 176.807 177.300 -0.031 0.000 1.157 275 P CA 1.293 64.373 63.100 -0.035 0.000 0.868 275 P CB 0.356 32.040 31.700 -0.026 0.000 0.788 276 R N -1.276 119.204 120.500 -0.034 0.000 2.750 276 R HA 0.623 5.056 4.340 0.156 0.000 0.281 276 R C -1.089 175.189 176.300 -0.037 0.000 0.972 276 R CA -0.921 55.163 56.100 -0.026 0.000 0.912 276 R CB 1.517 31.810 30.300 -0.013 0.000 1.187 276 R HN -0.128 nan 8.270 nan 0.000 0.464 277 L N 0.568 121.774 121.223 -0.029 0.000 2.354 277 L HA 0.494 4.927 4.340 0.156 0.000 0.269 277 L C 0.445 177.310 176.870 -0.008 0.000 1.005 277 L CA -0.583 54.237 54.840 -0.032 0.000 0.819 277 L CB 2.070 44.103 42.059 -0.044 0.000 1.311 277 L HN 0.753 nan 8.230 nan 0.000 0.423 278 T N -1.597 112.949 114.554 -0.013 0.000 2.862 278 T HA 0.572 5.015 4.350 0.156 0.000 0.276 278 T C 1.248 175.949 174.700 0.002 0.000 0.974 278 T CA -0.100 61.997 62.100 -0.006 0.000 0.966 278 T CB 1.238 70.093 68.868 -0.020 0.000 1.072 278 T HN 0.613 nan 8.240 nan 0.000 0.538 279 A N 0.774 123.590 122.820 -0.006 0.000 1.883 279 A HA -0.129 4.285 4.320 0.156 0.000 0.217 279 A C 2.008 179.565 177.584 -0.046 0.000 1.186 279 A CA 1.886 53.909 52.037 -0.023 0.000 0.624 279 A CB -1.120 17.838 19.000 -0.070 0.000 0.822 279 A HN 0.902 nan 8.150 nan 0.000 0.444 280 D N -0.535 119.811 120.400 -0.090 0.000 2.144 280 D HA -0.133 4.600 4.640 0.156 0.000 0.200 280 D C 2.197 178.500 176.300 0.005 0.000 0.978 280 D CA 1.440 55.392 54.000 -0.081 0.000 0.833 280 D CB -0.443 40.290 40.800 -0.112 0.000 0.961 280 D HN 0.661 nan 8.370 nan 0.000 0.470 281 Q N 0.551 120.342 119.800 -0.015 0.000 2.079 281 Q HA -0.040 4.393 4.340 0.156 0.000 0.200 281 Q C 2.282 178.278 176.000 -0.006 0.000 0.974 281 Q CA 1.321 57.105 55.803 -0.031 0.000 0.840 281 Q CB -0.133 28.572 28.738 -0.055 0.000 0.898 281 Q HN 0.207 nan 8.270 nan 0.000 0.430 282 A N 0.986 123.841 122.820 0.060 0.000 1.940 282 A HA -0.204 4.210 4.320 0.156 0.000 0.219 282 A C 1.744 179.511 177.584 0.305 0.000 1.176 282 A CA 1.117 53.265 52.037 0.185 0.000 0.631 282 A CB -1.037 18.105 19.000 0.238 0.000 0.814 282 A HN 0.699 nan 8.150 nan 0.000 0.446 283 W N 1.040 122.344 121.300 0.007 0.000 2.418 283 W HA -0.130 4.626 4.660 0.161 0.000 0.292 283 W C 0.698 177.183 176.519 -0.056 0.000 1.213 283 W CA 1.728 59.055 57.345 -0.030 0.000 1.283 283 W CB -0.214 29.145 29.460 -0.169 0.000 1.119 283 W HN 0.399 nan 8.180 nan 0.000 0.542 284 D N 0.520 120.933 120.400 0.021 0.000 2.263 284 D HA -0.154 4.580 4.640 0.156 0.000 0.208 284 D C 2.215 178.341 176.300 -0.290 0.000 0.971 284 D CA 1.081 54.986 54.000 -0.159 0.000 0.867 284 D CB -0.504 40.224 40.800 -0.119 0.000 0.929 284 D HN 0.026 nan 8.370 nan 0.000 0.492 285 V N 0.935 120.690 119.914 -0.265 0.000 2.688 285 V HA -0.215 3.999 4.120 0.156 0.000 0.256 285 V C 2.310 178.155 176.094 -0.414 0.000 1.084 285 V CA 0.893 62.920 62.300 -0.456 0.000 1.103 285 V CB -0.357 30.965 31.823 -0.834 0.000 0.688 285 V HN 0.240 nan 8.190 nan 0.000 0.480 286 I N -0.120 120.286 120.570 -0.273 0.000 2.133 286 I HA -0.240 4.024 4.170 0.156 0.000 0.238 286 I C 2.726 178.592 176.117 -0.419 0.000 1.074 286 I CA 1.905 63.035 61.300 -0.284 0.000 1.342 286 I CB -0.503 37.178 38.000 -0.532 0.000 1.053 286 I HN 0.203 nan 8.210 nan 0.000 0.404 287 R N 0.721 120.767 120.500 -0.756 0.000 2.096 287 R HA -0.230 4.203 4.340 0.156 0.000 0.240 287 R C 2.389 178.362 176.300 -0.545 0.000 1.139 287 R CA 1.644 57.048 56.100 -1.161 0.000 0.952 287 R CB -0.100 29.302 30.300 -1.497 0.000 0.854 287 R HN 0.348 nan 8.270 nan 0.000 0.436 288 Q N -0.066 119.485 119.800 -0.416 0.000 2.016 288 Q HA -0.123 4.311 4.340 0.156 0.000 0.200 288 Q C 2.307 178.177 176.000 -0.216 0.000 0.978 288 Q CA 2.365 57.994 55.803 -0.290 0.000 0.833 288 Q CB -0.809 27.758 28.738 -0.286 0.000 0.895 288 Q HN 0.611 nan 8.270 nan 0.000 0.427 289 T N -0.613 113.799 114.554 -0.235 0.000 2.788 289 T HA -0.141 4.303 4.350 0.156 0.000 0.268 289 T C 2.055 176.779 174.700 0.039 0.000 1.044 289 T CA 1.771 63.806 62.100 -0.107 0.000 1.139 289 T CB -0.472 68.248 68.868 -0.246 0.000 0.867 289 T HN 0.326 nan 8.240 nan 0.000 0.454 290 S N 1.430 117.120 115.700 -0.015 0.000 2.474 290 S HA 0.002 4.565 4.470 0.156 0.000 0.235 290 S C 1.977 176.645 174.600 0.113 0.000 0.997 290 S CA 0.257 58.510 58.200 0.089 0.000 0.949 290 S CB -0.405 62.858 63.200 0.106 0.000 0.766 290 S HN 0.646 nan 8.310 nan 0.000 0.517 291 R N -0.160 120.363 120.500 0.038 0.000 2.397 291 R HA 0.309 4.742 4.340 0.156 0.000 0.241 291 R C 0.133 176.403 176.300 -0.051 0.000 0.914 291 R CA -0.129 55.988 56.100 0.029 0.000 1.071 291 R CB 0.126 30.422 30.300 -0.006 0.000 1.116 291 R HN 0.338 nan 8.270 nan 0.000 0.524 292 Q N 2.326 122.099 119.800 -0.045 0.000 2.296 292 Q HA -0.017 4.416 4.340 0.156 0.000 0.263 292 Q C -0.689 175.268 176.000 -0.072 0.000 1.026 292 Q CA 0.146 55.883 55.803 -0.110 0.000 0.912 292 Q CB 0.654 29.345 28.738 -0.080 0.000 1.198 292 Q HN 0.006 nan 8.270 nan 0.000 0.407 293 D N 4.083 124.392 120.400 -0.152 0.000 2.425 293 D HA -0.038 4.695 4.640 0.156 0.000 0.247 293 D C 0.262 176.541 176.300 -0.035 0.000 1.147 293 D CA 0.172 54.160 54.000 -0.020 0.000 0.879 293 D CB 0.872 41.703 40.800 0.052 0.000 1.179 293 D HN 0.749 nan 8.370 nan 0.000 0.456 294 L N 3.439 124.656 121.223 -0.011 0.000 2.446 294 L HA 0.020 4.454 4.340 0.156 0.000 0.219 294 L C 1.873 178.733 176.870 -0.017 0.000 1.116 294 L CA 0.049 54.850 54.840 -0.064 0.000 0.844 294 L CB -0.187 41.784 42.059 -0.147 0.000 0.970 294 L HN 0.388 nan 8.230 nan 0.000 0.457 295 N N 0.130 118.905 118.700 0.125 0.000 2.409 295 N HA -0.051 4.782 4.740 0.156 0.000 0.174 295 N C 1.843 177.525 175.510 0.287 0.000 1.037 295 N CA 0.460 53.684 53.050 0.291 0.000 0.898 295 N CB 0.241 39.050 38.487 0.535 0.000 1.010 295 N HN 0.152 nan 8.380 nan 0.000 0.445 296 L N 2.508 123.854 121.223 0.206 0.000 1.997 296 L HA -0.184 4.249 4.340 0.156 0.000 0.216 296 L C 2.460 179.364 176.870 0.056 0.000 1.074 296 L CA 1.796 56.725 54.840 0.148 0.000 0.763 296 L CB -0.508 41.581 42.059 0.050 0.000 0.890 296 L HN 0.049 nan 8.230 nan 0.000 0.434 297 R N -0.766 119.714 120.500 -0.033 0.000 2.152 297 R HA -0.143 4.290 4.340 0.156 0.000 0.232 297 R C 2.147 178.389 176.300 -0.097 0.000 1.117 297 R CA 1.692 57.748 56.100 -0.074 0.000 0.981 297 R CB -0.294 29.938 30.300 -0.113 0.000 0.870 297 R HN 0.529 nan 8.270 nan 0.000 0.451 298 L N -0.887 120.222 121.223 -0.190 0.000 2.131 298 L HA 0.002 4.435 4.340 0.156 0.000 0.206 298 L C 1.305 177.968 176.870 -0.345 0.000 1.087 298 L CA 0.843 55.420 54.840 -0.438 0.000 0.767 298 L CB -0.087 41.421 42.059 -0.919 0.000 0.917 298 L HN 0.132 nan 8.230 nan 0.000 0.441 299 F N -1.923 118.143 119.950 0.194 0.000 2.724 299 F HA 0.113 4.732 4.527 0.154 0.000 0.306 299 F C 1.735 177.546 175.800 0.019 0.000 1.100 299 F CA -0.320 57.792 58.000 0.187 0.000 1.255 299 F CB -0.135 39.032 39.000 0.279 0.000 1.072 299 F HN -0.153 nan 8.300 nan 0.000 0.589 300 L N 2.203 123.504 121.223 0.130 0.000 2.013 300 L HA -0.093 4.340 4.340 0.156 0.000 0.212 300 L C -0.718 176.168 176.870 0.026 0.000 1.073 300 L CA 2.444 57.307 54.840 0.039 0.000 0.753 300 L CB -1.704 40.372 42.059 0.028 0.000 0.890 300 L HN -0.096 nan 8.230 nan 0.000 0.432 301 P HA -0.136 nan 4.420 nan 0.000 0.216 301 P C 1.692 179.019 177.300 0.044 0.000 1.153 301 P CA 1.950 65.071 63.100 0.035 0.000 0.858 301 P CB -0.161 31.563 31.700 0.041 0.000 0.789 302 T N -0.632 113.980 114.554 0.098 0.000 2.788 302 T HA -0.085 4.358 4.350 0.156 0.000 0.268 302 T C 1.709 176.451 174.700 0.070 0.000 1.044 302 T CA 1.034 63.208 62.100 0.124 0.000 1.139 302 T CB -0.837 68.201 68.868 0.284 0.000 0.867 302 T HN 0.034 nan 8.240 nan 0.000 0.454 303 L N 0.529 121.746 121.223 -0.010 0.000 2.056 303 L HA -0.119 4.315 4.340 0.156 0.000 0.207 303 L C 2.852 179.683 176.870 -0.064 0.000 1.078 303 L CA 1.364 56.131 54.840 -0.122 0.000 0.749 303 L CB -0.467 41.416 42.059 -0.294 0.000 0.901 303 L HN 0.280 nan 8.230 nan 0.000 0.433 304 Q N -0.453 119.322 119.800 -0.040 0.000 2.084 304 Q HA -0.189 4.244 4.340 0.156 0.000 0.202 304 Q C 2.444 178.433 176.000 -0.019 0.000 0.978 304 Q CA 1.610 57.394 55.803 -0.031 0.000 0.844 304 Q CB -0.308 28.416 28.738 -0.022 0.000 0.898 304 Q HN 0.560 nan 8.270 nan 0.000 0.426 305 A N 1.130 123.946 122.820 -0.006 0.000 1.877 305 A HA -0.152 4.261 4.320 0.156 0.000 0.216 305 A C 2.300 179.882 177.584 -0.004 0.000 1.186 305 A CA 1.682 53.716 52.037 -0.005 0.000 0.620 305 A CB -0.885 18.115 19.000 -0.001 0.000 0.822 305 A HN 0.405 nan 8.150 nan 0.000 0.443 306 A N -0.602 122.223 122.820 0.008 0.000 1.969 306 A HA -0.046 4.368 4.320 0.156 0.000 0.218 306 A C 2.224 179.810 177.584 0.004 0.000 1.169 306 A CA 2.286 54.334 52.037 0.018 0.000 0.635 306 A CB -0.968 18.066 19.000 0.057 0.000 0.810 306 A HN 0.799 nan 8.150 nan 0.000 0.445 307 T N -2.732 111.814 114.554 -0.013 0.000 3.069 307 T HA 0.070 4.513 4.350 0.156 0.000 0.252 307 T C 1.673 176.354 174.700 -0.030 0.000 1.053 307 T CA 0.927 63.011 62.100 -0.026 0.000 0.964 307 T CB -0.257 68.584 68.868 -0.045 0.000 1.005 307 T HN 0.581 nan 8.240 nan 0.000 0.532 308 S N 1.264 116.949 115.700 -0.025 0.000 2.440 308 S HA 0.063 4.626 4.470 0.156 0.000 0.238 308 S C 2.034 176.619 174.600 -0.025 0.000 1.010 308 S CA 0.889 59.074 58.200 -0.026 0.000 0.972 308 S CB -0.931 62.256 63.200 -0.021 0.000 0.774 308 S HN 0.626 nan 8.310 nan 0.000 0.501 309 G N 0.490 109.277 108.800 -0.022 0.000 3.126 309 G HA2 0.443 4.497 3.960 0.156 0.000 0.224 309 G HA3 0.443 4.497 3.960 0.156 0.000 0.224 309 G C 0.254 175.140 174.900 -0.023 0.000 1.142 309 G CA -0.512 44.575 45.100 -0.021 0.000 0.759 309 G HN 0.437 nan 8.290 nan 0.000 0.550 310 L N 1.634 122.839 121.223 -0.029 0.000 2.439 310 L HA 0.363 4.796 4.340 0.156 0.000 0.261 310 L C 1.154 177.999 176.870 -0.041 0.000 1.153 310 L CA -0.745 54.074 54.840 -0.035 0.000 0.808 310 L CB 0.916 42.949 42.059 -0.044 0.000 1.126 310 L HN 0.089 nan 8.230 nan 0.000 0.460 311 T N -1.973 112.555 114.554 -0.043 0.000 2.899 311 T HA 0.077 4.520 4.350 0.156 0.000 0.295 311 T C 0.725 175.390 174.700 -0.058 0.000 1.033 311 T CA -0.568 61.505 62.100 -0.044 0.000 1.084 311 T CB 1.445 70.290 68.868 -0.038 0.000 0.979 311 T HN 0.665 nan 8.240 nan 0.000 0.532 312 Q N 2.480 122.246 119.800 -0.055 0.000 2.124 312 Q HA -0.294 4.139 4.340 0.156 0.000 0.215 312 Q C 2.077 178.025 176.000 -0.086 0.000 1.015 312 Q CA 3.170 58.934 55.803 -0.066 0.000 0.890 312 Q CB -1.187 27.519 28.738 -0.053 0.000 0.966 312 Q HN 0.933 nan 8.270 nan 0.000 0.412 313 S N -0.553 115.099 115.700 -0.080 0.000 2.555 313 S HA -0.052 4.511 4.470 0.156 0.000 0.230 313 S C 0.478 174.995 174.600 -0.138 0.000 0.978 313 S CA 0.400 58.542 58.200 -0.096 0.000 0.934 313 S CB -0.285 62.876 63.200 -0.066 0.000 0.766 313 S HN 0.508 nan 8.310 nan 0.000 0.533 314 D N 3.713 124.032 120.400 -0.135 0.000 2.382 314 D HA 0.096 4.829 4.640 0.156 0.000 0.259 314 D C -1.162 174.970 176.300 -0.280 0.000 1.224 314 D CA -1.641 52.258 54.000 -0.169 0.000 0.894 314 D CB 1.475 42.205 40.800 -0.116 0.000 1.127 314 D HN 0.140 nan 8.370 nan 0.000 0.487 315 P HA -0.142 nan 4.420 nan 0.000 0.218 315 P C 1.119 178.089 177.300 -0.550 0.000 1.149 315 P CA 0.870 63.477 63.100 -0.822 0.000 0.817 315 P CB 0.372 31.062 31.700 -1.684 0.000 0.785 316 R N -0.043 120.267 120.500 -0.317 0.000 2.105 316 R HA -0.144 4.289 4.340 0.156 0.000 0.239 316 R C 2.651 178.874 176.300 -0.129 0.000 1.135 316 R CA 1.517 57.540 56.100 -0.130 0.000 0.967 316 R CB -0.688 29.587 30.300 -0.041 0.000 0.861 316 R HN 0.103 nan 8.270 nan 0.000 0.442 317 R N 1.873 122.282 120.500 -0.151 0.000 2.073 317 R HA -0.182 4.252 4.340 0.156 0.000 0.234 317 R C 2.313 178.528 176.300 -0.142 0.000 1.134 317 R CA 2.122 58.146 56.100 -0.126 0.000 0.952 317 R CB -0.315 29.915 30.300 -0.117 0.000 0.850 317 R HN 0.473 nan 8.270 nan 0.000 0.433 318 Q N -0.099 119.583 119.800 -0.196 0.000 2.224 318 Q HA -0.114 4.320 4.340 0.156 0.000 0.203 318 Q C 1.996 177.896 176.000 -0.167 0.000 0.970 318 Q CA 1.421 57.109 55.803 -0.193 0.000 0.865 318 Q CB -0.321 28.271 28.738 -0.244 0.000 0.922 318 Q HN 0.421 nan 8.270 nan 0.000 0.445 319 L N 0.579 121.714 121.223 -0.147 0.000 2.017 319 L HA -0.153 4.280 4.340 0.156 0.000 0.208 319 L C 2.456 179.275 176.870 -0.085 0.000 1.073 319 L CA 0.890 55.687 54.840 -0.071 0.000 0.745 319 L CB -0.352 41.724 42.059 0.028 0.000 0.894 319 L HN 0.144 nan 8.230 nan 0.000 0.432 320 V N -0.347 119.509 119.914 -0.098 0.000 2.427 320 V HA -0.244 3.969 4.120 0.156 0.000 0.248 320 V C 2.339 178.390 176.094 -0.072 0.000 1.051 320 V CA 1.601 63.842 62.300 -0.098 0.000 1.048 320 V CB -0.449 31.310 31.823 -0.108 0.000 0.666 320 V HN 0.446 nan 8.190 nan 0.000 0.456 321 E N -0.084 120.069 120.200 -0.079 0.000 2.110 321 E HA -0.198 4.246 4.350 0.156 0.000 0.193 321 E C 2.283 178.849 176.600 -0.057 0.000 0.988 321 E CA 1.766 58.127 56.400 -0.066 0.000 0.804 321 E CB -0.254 29.399 29.700 -0.079 0.000 0.745 321 E HN 0.581 nan 8.360 nan 0.000 0.458 322 T N 1.529 116.033 114.554 -0.084 0.000 2.759 322 T HA -0.132 4.311 4.350 0.156 0.000 0.269 322 T C 1.930 176.611 174.700 -0.032 0.000 1.042 322 T CA 0.860 62.903 62.100 -0.096 0.000 1.140 322 T CB -0.117 68.656 68.868 -0.159 0.000 0.864 322 T HN 0.107 nan 8.240 nan 0.000 0.455 323 L N 0.473 121.697 121.223 0.001 0.000 2.109 323 L HA -0.056 4.378 4.340 0.156 0.000 0.207 323 L C 2.926 179.884 176.870 0.147 0.000 1.086 323 L CA 1.031 55.943 54.840 0.119 0.000 0.760 323 L CB -1.068 41.037 42.059 0.078 0.000 0.910 323 L HN 0.235 nan 8.230 nan 0.000 0.437 324 T N -0.268 114.319 114.554 0.056 0.000 2.720 324 T HA -0.192 4.251 4.350 0.156 0.000 0.268 324 T C 1.929 176.660 174.700 0.053 0.000 1.037 324 T CA 1.350 63.472 62.100 0.036 0.000 1.144 324 T CB -0.188 68.679 68.868 -0.001 0.000 0.864 324 T HN 0.294 nan 8.240 nan 0.000 0.444 325 R N -0.963 119.575 120.500 0.063 0.000 2.307 325 R HA 0.049 4.482 4.340 0.156 0.000 0.199 325 R C 0.233 176.623 176.300 0.150 0.000 1.000 325 R CA 0.057 56.197 56.100 0.067 0.000 1.023 325 R CB 0.083 30.406 30.300 0.037 0.000 0.908 325 R HN 0.320 nan 8.270 nan 0.000 0.473 326 W N 2.255 123.523 121.300 -0.054 0.000 2.376 326 W HA 0.085 4.838 4.660 0.156 0.000 0.322 326 W C 0.245 176.731 176.519 -0.055 0.000 1.160 326 W CA -1.595 55.717 57.345 -0.055 0.000 1.218 326 W CB 0.960 30.387 29.460 -0.055 0.000 1.205 326 W HN 0.070 nan 8.180 nan 0.000 0.559 327 D N 1.636 121.805 120.400 -0.385 0.000 2.340 327 D HA 0.119 4.852 4.640 0.156 0.000 0.220 327 D C 1.625 177.409 176.300 -0.860 0.000 1.039 327 D CA 0.607 54.324 54.000 -0.471 0.000 0.866 327 D CB -0.261 40.362 40.800 -0.295 0.000 0.913 327 D HN 0.732 nan 8.370 nan 0.000 0.523 328 G N 0.351 107.985 108.800 -1.943 0.000 2.184 328 G HA2 -0.242 3.811 3.960 0.156 0.000 0.264 328 G HA3 -0.242 3.811 3.960 0.156 0.000 0.264 328 G C 0.008 174.157 174.900 -1.251 0.000 0.975 328 G CA 0.151 43.891 45.100 -2.267 0.000 0.642 328 G HN 0.360 nan 8.290 nan 0.000 0.536 329 I N 1.993 122.073 120.570 -0.816 0.000 2.294 329 I HA 0.189 4.453 4.170 0.156 0.000 0.295 329 I C 0.322 176.371 176.117 -0.113 0.000 1.098 329 I CA -0.923 60.172 61.300 -0.342 0.000 1.277 329 I CB -0.080 37.782 38.000 -0.230 0.000 1.434 329 I HN 0.047 nan 8.210 nan 0.000 0.498 330 N N 7.265 125.880 118.700 -0.143 0.000 2.518 330 N HA 0.413 5.247 4.740 0.156 0.000 0.266 330 N C -0.435 175.044 175.510 -0.052 0.000 1.196 330 N CA 0.016 52.912 53.050 -0.258 0.000 0.947 330 N CB 1.729 39.561 38.487 -1.093 0.000 1.098 330 N HN 0.442 nan 8.380 nan 0.000 0.450 331 L N 1.724 123.005 121.223 0.096 0.000 2.409 331 L HA 0.465 4.899 4.340 0.156 0.000 0.262 331 L C -0.208 176.942 176.870 0.465 0.000 0.992 331 L CA -0.813 54.181 54.840 0.257 0.000 0.817 331 L CB 2.083 44.244 42.059 0.170 0.000 1.350 331 L HN 0.205 nan 8.230 nan 0.000 0.411 332 L N 2.116 123.569 121.223 0.383 0.000 2.371 332 L HA 0.285 4.718 4.340 0.156 0.000 0.272 332 L C 0.326 177.310 176.870 0.191 0.000 1.124 332 L CA -0.484 54.532 54.840 0.294 0.000 0.816 332 L CB 0.590 42.753 42.059 0.174 0.000 1.129 332 L HN 0.600 nan 8.230 nan 0.000 0.448 333 N N 1.174 119.962 118.700 0.146 0.000 2.354 333 N HA -0.018 4.815 4.740 0.156 0.000 0.246 333 N C 0.505 176.058 175.510 0.071 0.000 1.285 333 N CA -0.377 52.732 53.050 0.098 0.000 0.925 333 N CB 0.602 39.136 38.487 0.077 0.000 1.174 333 N HN 0.514 nan 8.380 nan 0.000 0.478 334 D N 0.278 120.712 120.400 0.057 0.000 2.190 334 D HA -0.182 4.552 4.640 0.156 0.000 0.200 334 D C 1.007 177.327 176.300 0.033 0.000 0.992 334 D CA 1.147 55.174 54.000 0.044 0.000 0.854 334 D CB -0.236 40.586 40.800 0.037 0.000 0.936 334 D HN 0.628 nan 8.370 nan 0.000 0.462 335 D N -0.051 120.367 120.400 0.029 0.000 2.351 335 D HA -0.056 4.678 4.640 0.156 0.000 0.216 335 D C 1.593 177.897 176.300 0.007 0.000 0.968 335 D CA 1.134 55.144 54.000 0.016 0.000 0.899 335 D CB -0.691 40.116 40.800 0.012 0.000 0.907 335 D HN 0.237 nan 8.370 nan 0.000 0.514 336 G N 1.009 109.818 108.800 0.014 0.000 2.168 336 G HA2 -0.391 3.663 3.960 0.156 0.000 0.257 336 G HA3 -0.391 3.663 3.960 0.156 0.000 0.257 336 G C 0.804 175.685 174.900 -0.031 0.000 0.997 336 G CA 1.017 46.120 45.100 0.005 0.000 0.708 336 G HN 0.678 nan 8.290 nan 0.000 0.520 337 K N -1.700 118.671 120.400 -0.049 0.000 2.574 337 K HA 0.271 4.685 4.320 0.156 0.000 0.215 337 K C 0.789 177.292 176.600 -0.162 0.000 1.485 337 K CA 0.714 56.940 56.287 -0.101 0.000 1.006 337 K CB 0.400 32.855 32.500 -0.074 0.000 1.254 337 K HN 0.619 nan 8.250 nan 0.000 0.580 338 T N -1.876 112.616 114.554 -0.103 0.000 2.940 338 T HA 0.425 4.869 4.350 0.156 0.000 0.288 338 T C -0.839 173.854 174.700 -0.011 0.000 1.033 338 T CA -0.804 61.238 62.100 -0.097 0.000 1.033 338 T CB 1.267 70.132 68.868 -0.005 0.000 1.079 338 T HN 0.135 nan 8.240 nan 0.000 0.496 339 W N 1.258 122.576 121.300 0.030 0.000 2.313 339 W HA 0.349 5.100 4.660 0.151 0.000 0.328 339 W C 1.614 178.142 176.519 0.014 0.000 1.197 339 W CA -1.079 56.291 57.345 0.042 0.000 1.235 339 W CB 0.833 30.326 29.460 0.055 0.000 1.158 339 W HN 0.931 nan 8.180 nan 0.000 0.578 340 Q N 0.605 120.586 119.800 0.302 0.000 2.124 340 Q HA -0.174 4.259 4.340 0.156 0.000 0.202 340 Q C 0.351 176.380 176.000 0.048 0.000 0.977 340 Q CA 1.218 57.108 55.803 0.145 0.000 0.850 340 Q CB 0.204 29.022 28.738 0.133 0.000 0.901 340 Q HN 0.281 nan 8.270 nan 0.000 0.429 341 Q N -0.404 119.387 119.800 -0.016 0.000 2.342 341 Q HA 0.222 4.655 4.340 0.156 0.000 0.267 341 Q C -2.099 173.715 176.000 -0.309 0.000 1.038 341 Q CA -1.963 53.675 55.803 -0.275 0.000 0.832 341 Q CB 1.424 29.777 28.738 -0.642 0.000 1.323 341 Q HN 0.007 nan 8.270 nan 0.000 0.448 342 P HA 0.047 nan 4.420 nan 0.000 0.257 342 P C 0.898 178.015 177.300 -0.306 0.000 1.325 342 P CA 0.244 63.241 63.100 -0.172 0.000 0.850 342 P CB 0.166 31.896 31.700 0.050 0.000 1.324 343 G N 1.212 109.538 108.800 -0.790 0.000 2.476 343 G HA2 -0.275 3.779 3.960 0.156 0.000 0.218 343 G HA3 -0.275 3.779 3.960 0.156 0.000 0.218 343 G C 1.653 176.401 174.900 -0.253 0.000 1.164 343 G CA 0.866 45.470 45.100 -0.826 0.000 0.768 343 G HN 0.252 nan 8.290 nan 0.000 0.560 344 S N 0.944 116.561 115.700 -0.139 0.000 2.402 344 S HA 0.042 4.605 4.470 0.156 0.000 0.229 344 S C 2.739 177.234 174.600 -0.176 0.000 1.021 344 S CA 1.120 59.338 58.200 0.030 0.000 0.974 344 S CB -0.298 63.015 63.200 0.189 0.000 0.800 344 S HN 0.613 nan 8.310 nan 0.000 0.484 345 A N 1.504 124.288 122.820 -0.060 0.000 1.930 345 A HA 0.004 4.418 4.320 0.156 0.000 0.217 345 A C 2.032 179.599 177.584 -0.028 0.000 1.175 345 A CA 0.966 52.971 52.037 -0.053 0.000 0.627 345 A CB -0.627 18.377 19.000 0.007 0.000 0.815 345 A HN 0.469 nan 8.150 nan 0.000 0.443 346 I N -0.428 120.155 120.570 0.022 0.000 2.142 346 I HA -0.280 3.984 4.170 0.156 0.000 0.240 346 I C 2.429 178.618 176.117 0.121 0.000 1.078 346 I CA 1.336 62.698 61.300 0.103 0.000 1.343 346 I CB -0.415 37.638 38.000 0.088 0.000 1.046 346 I HN 0.290 nan 8.210 nan 0.000 0.405 347 L N 0.582 121.854 121.223 0.081 0.000 2.046 347 L HA -0.256 4.177 4.340 0.156 0.000 0.208 347 L C 2.433 179.389 176.870 0.144 0.000 1.077 347 L CA 1.436 56.390 54.840 0.190 0.000 0.747 347 L CB -0.734 41.479 42.059 0.257 0.000 0.896 347 L HN 0.369 nan 8.230 nan 0.000 0.432 348 N N 0.135 118.694 118.700 -0.234 0.000 2.058 348 N HA -0.164 4.670 4.740 0.156 0.000 0.191 348 N C 1.710 177.230 175.510 0.016 0.000 1.037 348 N CA 1.798 54.688 53.050 -0.268 0.000 0.848 348 N CB -0.304 37.854 38.487 -0.548 0.000 1.021 348 N HN 0.050 nan 8.380 nan 0.000 0.422 349 V N -0.326 119.614 119.914 0.042 0.000 2.261 349 V HA -0.191 4.022 4.120 0.156 0.000 0.246 349 V C 2.038 178.206 176.094 0.123 0.000 1.047 349 V CA 1.932 64.282 62.300 0.082 0.000 1.015 349 V CB -0.973 30.907 31.823 0.095 0.000 0.642 349 V HN 0.490 nan 8.190 nan 0.000 0.446 350 W N 0.449 121.759 121.300 0.017 0.000 2.317 350 W HA -0.258 4.494 4.660 0.154 0.000 0.318 350 W C 2.213 178.721 176.519 -0.018 0.000 1.227 350 W CA 2.073 59.429 57.345 0.018 0.000 1.269 350 W CB -0.557 28.922 29.460 0.032 0.000 1.155 350 W HN 0.194 nan 8.180 nan 0.000 0.484 351 L N 0.699 121.945 121.223 0.038 0.000 2.046 351 L HA -0.177 4.256 4.340 0.156 0.000 0.208 351 L C 2.398 179.126 176.870 -0.237 0.000 1.077 351 L CA 2.763 57.450 54.840 -0.255 0.000 0.747 351 L CB -1.447 40.653 42.059 0.068 0.000 0.896 351 L HN -0.013 nan 8.230 nan 0.000 0.432 352 T N -1.610 112.899 114.554 -0.076 0.000 2.720 352 T HA -0.198 4.245 4.350 0.156 0.000 0.268 352 T C 2.109 176.734 174.700 -0.125 0.000 1.037 352 T CA 1.608 63.675 62.100 -0.055 0.000 1.144 352 T CB -0.317 68.554 68.868 0.005 0.000 0.864 352 T HN 0.456 nan 8.240 nan 0.000 0.444 353 S N 0.310 115.906 115.700 -0.174 0.000 2.368 353 S HA -0.069 4.494 4.470 0.156 0.000 0.224 353 S C 2.144 176.572 174.600 -0.287 0.000 1.029 353 S CA 0.820 58.907 58.200 -0.188 0.000 0.988 353 S CB -0.302 62.810 63.200 -0.146 0.000 0.838 353 S HN 0.216 nan 8.310 nan 0.000 0.462 354 M N 1.108 120.405 119.600 -0.505 0.000 2.086 354 M HA -0.034 4.539 4.480 0.156 0.000 0.261 354 M C 2.185 178.275 176.300 -0.350 0.000 1.067 354 M CA 1.369 56.347 55.300 -0.536 0.000 1.116 354 M CB -1.626 30.433 32.600 -0.902 0.000 1.348 354 M HN 0.361 nan 8.290 nan 0.000 0.407 355 L N -0.243 120.814 121.223 -0.277 0.000 2.046 355 L HA -0.231 4.203 4.340 0.156 0.000 0.208 355 L C 2.603 179.399 176.870 -0.123 0.000 1.077 355 L CA 1.372 56.118 54.840 -0.158 0.000 0.747 355 L CB -0.856 41.164 42.059 -0.065 0.000 0.896 355 L HN 0.327 nan 8.230 nan 0.000 0.432 356 K N 0.584 120.916 120.400 -0.113 0.000 2.063 356 K HA -0.192 4.221 4.320 0.156 0.000 0.208 356 K C 2.289 178.827 176.600 -0.104 0.000 1.048 356 K CA 1.461 57.699 56.287 -0.082 0.000 0.928 356 K CB 0.025 32.483 32.500 -0.069 0.000 0.713 356 K HN 0.212 nan 8.250 nan 0.000 0.442 357 R N -0.231 120.183 120.500 -0.144 0.000 2.148 357 R HA -0.047 4.386 4.340 0.156 0.000 0.223 357 R C 2.092 178.275 176.300 -0.196 0.000 1.088 357 R CA 1.685 57.698 56.100 -0.144 0.000 0.985 357 R CB 0.007 30.221 30.300 -0.142 0.000 0.880 357 R HN 0.484 nan 8.270 nan 0.000 0.451 358 T N -2.692 111.704 114.554 -0.263 0.000 3.556 358 T HA 0.079 4.523 4.350 0.156 0.000 0.204 358 T C 1.868 176.426 174.700 -0.236 0.000 0.896 358 T CA 0.173 62.063 62.100 -0.351 0.000 1.380 358 T CB -0.703 67.805 68.868 -0.600 0.000 1.584 358 T HN -0.143 nan 8.240 nan 0.000 0.411 359 V N 2.244 122.033 119.914 -0.209 0.000 2.282 359 V HA -0.165 4.049 4.120 0.156 0.000 0.249 359 V C 2.987 179.017 176.094 -0.107 0.000 1.057 359 V CA 1.918 64.119 62.300 -0.165 0.000 1.032 359 V CB -1.135 30.611 31.823 -0.128 0.000 0.645 359 V HN 0.459 nan 8.190 nan 0.000 0.447 360 V N 0.357 120.245 119.914 -0.043 0.000 2.407 360 V HA -0.254 3.960 4.120 0.156 0.000 0.248 360 V C 2.679 178.753 176.094 -0.033 0.000 1.055 360 V CA 1.972 64.276 62.300 0.007 0.000 1.049 360 V CB -1.167 30.663 31.823 0.013 0.000 0.662 360 V HN 0.577 nan 8.190 nan 0.000 0.455 361 A N -0.286 122.493 122.820 -0.068 0.000 2.015 361 A HA 0.069 4.482 4.320 0.156 0.000 0.219 361 A C 2.223 179.767 177.584 -0.067 0.000 1.163 361 A CA 1.662 53.659 52.037 -0.067 0.000 0.646 361 A CB -0.415 18.536 19.000 -0.082 0.000 0.806 361 A HN 0.577 nan 8.150 nan 0.000 0.448 362 A N -1.033 121.735 122.820 -0.086 0.000 2.238 362 A HA 0.476 4.890 4.320 0.156 0.000 0.210 362 A C 0.520 178.056 177.584 -0.080 0.000 1.179 362 A CA 0.215 52.201 52.037 -0.085 0.000 0.827 362 A CB -0.001 18.936 19.000 -0.106 0.000 0.856 362 A HN 0.222 nan 8.150 nan 0.000 0.488 363 V N 2.688 122.562 119.914 -0.067 0.000 2.398 363 V HA 0.308 4.522 4.120 0.156 0.000 0.286 363 V C -2.385 173.702 176.094 -0.011 0.000 1.026 363 V CA -1.971 60.303 62.300 -0.044 0.000 0.868 363 V CB 1.493 33.314 31.823 -0.003 0.000 0.982 363 V HN 0.229 nan 8.190 nan 0.000 0.443 364 P HA 0.169 nan 4.420 nan 0.000 0.268 364 P C -0.342 176.991 177.300 0.054 0.000 1.205 364 P CA -0.108 63.010 63.100 0.030 0.000 0.771 364 P CB 0.447 32.176 31.700 0.049 0.000 0.858 365 M N 4.324 123.906 119.600 -0.030 0.000 2.240 365 M HA 0.158 4.731 4.480 0.156 0.000 0.333 365 M C -1.083 175.062 176.300 -0.257 0.000 1.110 365 M CA -1.121 54.094 55.300 -0.141 0.000 1.173 365 M CB 0.076 32.606 32.600 -0.116 0.000 1.458 365 M HN 0.294 nan 8.290 nan 0.000 0.458 366 P HA 0.103 nan 4.420 nan 0.000 0.261 366 P C 0.350 177.204 177.300 -0.744 0.000 1.352 366 P CA 0.456 63.242 63.100 -0.523 0.000 0.891 366 P CB -0.071 31.349 31.700 -0.467 0.000 1.383 367 F N 2.123 121.698 119.950 -0.625 0.000 2.451 367 F HA -0.124 4.496 4.527 0.154 0.000 0.299 367 F C 2.112 177.521 175.800 -0.653 0.000 1.101 367 F CA 1.150 58.460 58.000 -1.150 0.000 1.436 367 F CB -0.928 37.468 39.000 -1.006 0.000 1.074 367 F HN 0.036 nan 8.300 nan 0.000 0.553 368 D N 0.428 120.733 120.400 -0.159 0.000 2.178 368 D HA -0.184 4.549 4.640 0.156 0.000 0.201 368 D C 1.631 177.948 176.300 0.029 0.000 0.980 368 D CA 0.938 54.953 54.000 0.026 0.000 0.842 368 D CB -0.475 40.321 40.800 -0.007 0.000 0.948 368 D HN 0.142 nan 8.370 nan 0.000 0.472 369 K N 0.116 120.464 120.400 -0.086 0.000 2.211 369 K HA -0.125 4.289 4.320 0.156 0.000 0.204 369 K C 1.744 178.418 176.600 0.123 0.000 1.047 369 K CA 0.558 56.853 56.287 0.012 0.000 0.935 369 K CB -0.436 32.067 32.500 0.005 0.000 0.728 369 K HN 0.387 nan 8.250 nan 0.000 0.452 370 W N -0.107 121.073 121.300 -0.200 0.000 2.611 370 W HA -0.084 4.676 4.660 0.167 0.000 0.251 370 W C 0.789 176.971 176.519 -0.561 0.000 1.265 370 W CA 0.382 57.479 57.345 -0.414 0.000 1.295 370 W CB -0.692 28.276 29.460 -0.819 0.000 1.129 370 W HN 0.110 nan 8.180 nan 0.000 0.630 371 Y N -0.547 119.901 120.300 0.247 0.000 2.641 371 Y HA 0.074 4.718 4.550 0.157 0.000 0.248 371 Y C 2.101 178.055 175.900 0.090 0.000 1.170 371 Y CA 0.258 58.454 58.100 0.161 0.000 1.201 371 Y CB -0.482 38.047 38.460 0.115 0.000 1.232 371 Y HN -0.115 nan 8.280 nan 0.000 0.537 372 S N -0.507 115.291 115.700 0.164 0.000 2.470 372 S HA 0.293 4.856 4.470 0.156 0.000 0.222 372 S C 1.261 175.913 174.600 0.085 0.000 1.024 372 S CA 0.095 58.355 58.200 0.101 0.000 0.931 372 S CB -0.215 63.028 63.200 0.071 0.000 0.791 372 S HN 0.189 nan 8.310 nan 0.000 0.513 373 A N 2.422 125.299 122.820 0.096 0.000 2.546 373 A HA 0.439 4.853 4.320 0.156 0.000 0.243 373 A C 1.439 179.083 177.584 0.099 0.000 1.063 373 A CA 0.264 52.355 52.037 0.090 0.000 0.757 373 A CB 0.028 19.075 19.000 0.078 0.000 0.991 373 A HN 0.685 nan 8.150 nan 0.000 0.503 374 S N 2.350 118.124 115.700 0.125 0.000 2.470 374 S HA 0.324 4.887 4.470 0.156 0.000 0.225 374 S C 1.450 176.137 174.600 0.146 0.000 1.006 374 S CA 0.944 59.253 58.200 0.183 0.000 0.934 374 S CB -0.132 63.245 63.200 0.296 0.000 0.778 374 S HN 2.539 nan 8.310 nan 0.000 0.517 375 G N -0.060 108.783 108.800 0.072 0.000 2.176 375 G HA2 -0.261 3.792 3.960 0.156 0.000 0.232 375 G HA3 -0.261 3.792 3.960 0.156 0.000 0.232 375 G C 0.307 175.097 174.900 -0.183 0.000 0.986 375 G CA 0.308 45.363 45.100 -0.075 0.000 0.643 375 G HN 0.580 nan 8.290 nan 0.000 0.522 376 Y N 0.840 121.186 120.300 0.076 0.000 2.458 376 Y HA 0.420 5.067 4.550 0.162 0.000 0.256 376 Y C 1.256 177.188 175.900 0.052 0.000 1.159 376 Y CA 0.011 58.161 58.100 0.083 0.000 1.261 376 Y CB 0.462 38.992 38.460 0.118 0.000 1.119 376 Y HN 0.248 nan 8.280 nan 0.000 0.524 377 E N 0.960 121.255 120.200 0.157 0.000 2.529 377 E HA 0.178 4.622 4.350 0.156 0.000 0.259 377 E C 0.387 177.023 176.600 0.060 0.000 0.966 377 E CA 0.609 57.069 56.400 0.100 0.000 0.937 377 E CB 0.559 30.305 29.700 0.077 0.000 0.923 377 E HN 0.068 nan 8.360 nan 0.000 0.468 378 T N 0.777 115.360 114.554 0.047 0.000 2.700 378 T HA 0.534 4.977 4.350 0.156 0.000 0.307 378 T C -0.915 173.796 174.700 0.018 0.000 1.580 378 T CA -0.228 61.883 62.100 0.018 0.000 0.992 378 T CB 0.810 69.667 68.868 -0.019 0.000 1.577 378 T HN 0.507 nan 8.240 nan 0.000 0.496 379 T N -0.444 114.119 114.554 0.014 0.000 0.000 379 T HA 0.406 4.850 4.350 0.156 0.000 0.000 379 T C 1.293 175.995 174.700 0.004 0.000 0.000 379 T CA -0.199 61.910 62.100 0.016 0.000 0.000 379 T CB 1.220 70.108 68.868 0.033 0.000 0.000 379 T HN 0.772 nan 8.240 nan 0.000 0.000 380 Q N 0.103 119.906 119.800 0.005 0.000 2.096 380 Q HA -0.243 4.191 4.340 0.156 0.000 0.208 380 Q C 0.961 176.965 176.000 0.006 0.000 0.993 380 Q CA 2.316 58.115 55.803 -0.007 0.000 0.862 380 Q CB -0.455 28.279 28.738 -0.007 0.000 0.915 380 Q HN 0.689 nan 8.270 nan 0.000 0.416 381 D N -0.034 120.395 120.400 0.050 0.000 2.378 381 D HA 0.131 4.865 4.640 0.156 0.000 0.227 381 D C 0.706 177.049 176.300 0.071 0.000 1.012 381 D CA 1.082 55.149 54.000 0.112 0.000 0.905 381 D CB -0.012 40.885 40.800 0.161 0.000 0.895 381 D HN 0.511 nan 8.370 nan 0.000 0.532 382 G N 1.090 109.899 108.800 0.015 0.000 2.795 382 G HA2 -0.195 3.858 3.960 0.156 0.000 0.664 382 G HA3 -0.195 3.858 3.960 0.156 0.000 0.664 382 G C -2.672 172.207 174.900 -0.035 0.000 1.381 382 G CA -1.184 43.892 45.100 -0.039 0.000 0.853 382 G HN -0.036 nan 8.290 nan 0.000 0.545 383 P HA 0.174 nan 4.420 nan 0.000 0.266 383 P C 1.269 178.675 177.300 0.176 0.000 1.193 383 P CA 0.916 63.994 63.100 -0.036 0.000 0.770 383 P CB 0.393 31.956 31.700 -0.229 0.000 0.836 384 T N -0.913 113.747 114.554 0.177 0.000 3.129 384 T HA 0.366 4.810 4.350 0.156 0.000 0.251 384 T C 0.842 175.678 174.700 0.226 0.000 1.117 384 T CA 0.480 62.700 62.100 0.200 0.000 1.034 384 T CB -0.309 68.646 68.868 0.146 0.000 0.968 384 T HN 0.517 nan 8.240 nan 0.000 0.526 385 G N 1.159 110.143 108.800 0.308 0.000 2.772 385 G HA2 0.498 4.551 3.960 0.156 0.000 0.284 385 G HA3 0.498 4.551 3.960 0.156 0.000 0.284 385 G C -0.798 174.359 174.900 0.429 0.000 1.217 385 G CA -0.213 45.016 45.100 0.216 0.000 0.831 385 G HN 0.500 nan 8.290 nan 0.000 0.523 386 S N -0.681 115.190 115.700 0.285 0.000 2.603 386 S HA 0.617 5.181 4.470 0.156 0.000 0.268 386 S C -0.323 174.438 174.600 0.268 0.000 1.317 386 S CA -0.306 58.125 58.200 0.384 0.000 1.012 386 S CB 1.162 64.553 63.200 0.318 0.000 0.926 386 S HN 0.468 nan 8.310 nan 0.000 0.539 387 L N 2.852 124.239 121.223 0.273 0.000 2.334 387 L HA 0.618 5.052 4.340 0.156 0.000 0.277 387 L C 0.280 177.096 176.870 -0.090 0.000 1.075 387 L CA 0.128 55.013 54.840 0.074 0.000 0.804 387 L CB 1.102 43.221 42.059 0.100 0.000 1.174 387 L HN 0.889 nan 8.230 nan 0.000 0.438 388 N N 1.645 120.248 118.700 -0.161 0.000 2.647 388 N HA 0.480 5.313 4.740 0.156 0.000 0.266 388 N C -1.076 174.305 175.510 -0.214 0.000 1.373 388 N CA -0.599 52.298 53.050 -0.256 0.000 0.807 388 N CB 1.622 39.970 38.487 -0.231 0.000 1.513 388 N HN 0.360 nan 8.380 nan 0.000 0.505 389 I N 1.339 121.782 120.570 -0.212 0.000 2.471 389 I HA 0.095 4.358 4.170 0.156 0.000 0.286 389 I C 1.100 177.168 176.117 -0.081 0.000 1.079 389 I CA -0.205 61.023 61.300 -0.120 0.000 1.398 389 I CB 0.722 38.653 38.000 -0.116 0.000 1.403 389 I HN 0.489 nan 8.210 nan 0.000 0.530 390 S N 5.095 120.785 115.700 -0.015 0.000 2.584 390 S HA 0.055 4.619 4.470 0.156 0.000 0.270 390 S C 1.115 175.749 174.600 0.056 0.000 1.346 390 S CA -0.615 57.594 58.200 0.015 0.000 1.018 390 S CB 1.545 64.780 63.200 0.058 0.000 0.899 390 S HN 0.547 nan 8.310 nan 0.000 0.542 391 V N 3.006 122.963 119.914 0.072 0.000 2.407 391 V HA -0.002 4.211 4.120 0.156 0.000 0.248 391 V C 2.242 178.487 176.094 0.251 0.000 1.055 391 V CA 2.685 65.069 62.300 0.140 0.000 1.049 391 V CB -1.480 30.450 31.823 0.179 0.000 0.662 391 V HN 1.080 nan 8.190 nan 0.000 0.455 392 G N -0.879 108.091 108.800 0.282 0.000 2.418 392 G HA2 -0.198 3.856 3.960 0.156 0.000 0.217 392 G HA3 -0.198 3.856 3.960 0.156 0.000 0.217 392 G C 1.778 176.800 174.900 0.203 0.000 1.158 392 G CA 0.966 46.237 45.100 0.285 0.000 0.771 392 G HN 0.758 nan 8.290 nan 0.000 0.545 393 A N 0.802 123.747 122.820 0.209 0.000 1.933 393 A HA -0.005 4.409 4.320 0.156 0.000 0.218 393 A C 2.301 180.121 177.584 0.394 0.000 1.175 393 A CA 1.934 54.167 52.037 0.327 0.000 0.628 393 A CB -0.318 18.888 19.000 0.343 0.000 0.814 393 A HN 0.390 nan 8.150 nan 0.000 0.444 394 K N -0.554 119.987 120.400 0.234 0.000 2.148 394 K HA 0.026 4.440 4.320 0.156 0.000 0.204 394 K C 1.726 178.466 176.600 0.235 0.000 1.050 394 K CA 1.289 57.693 56.287 0.195 0.000 0.942 394 K CB -0.279 32.272 32.500 0.085 0.000 0.724 394 K HN 0.539 nan 8.250 nan 0.000 0.446 395 I N 0.794 121.480 120.570 0.194 0.000 2.286 395 I HA -0.242 4.021 4.170 0.156 0.000 0.245 395 I C 2.257 178.473 176.117 0.165 0.000 1.104 395 I CA 0.576 61.959 61.300 0.137 0.000 1.397 395 I CB -0.154 37.876 38.000 0.051 0.000 1.072 395 I HN 0.093 nan 8.210 nan 0.000 0.417 396 L N 0.255 121.605 121.223 0.212 0.000 2.083 396 L HA -0.270 4.164 4.340 0.156 0.000 0.209 396 L C 2.469 179.583 176.870 0.406 0.000 1.083 396 L CA 1.872 56.859 54.840 0.245 0.000 0.752 396 L CB -0.946 41.235 42.059 0.204 0.000 0.899 396 L HN 0.234 nan 8.230 nan 0.000 0.433 397 Y N 0.453 120.965 120.300 0.354 0.000 2.207 397 Y HA -0.219 4.426 4.550 0.159 0.000 0.287 397 Y C 2.366 178.353 175.900 0.146 0.000 1.156 397 Y CA 2.023 60.258 58.100 0.225 0.000 1.182 397 Y CB -0.030 38.434 38.460 0.007 0.000 0.979 397 Y HN 0.326 nan 8.280 nan 0.000 0.521 398 E N 0.003 120.268 120.200 0.107 0.000 2.106 398 E HA -0.141 4.303 4.350 0.156 0.000 0.192 398 E C 2.410 179.005 176.600 -0.007 0.000 0.984 398 E CA 0.967 57.368 56.400 0.001 0.000 0.806 398 E CB -0.577 29.171 29.700 0.080 0.000 0.750 398 E HN 0.567 nan 8.360 nan 0.000 0.458 399 A N 1.579 124.451 122.820 0.088 0.000 1.902 399 A HA -0.136 4.277 4.320 0.156 0.000 0.217 399 A C 2.508 180.186 177.584 0.157 0.000 1.181 399 A CA 1.806 53.941 52.037 0.163 0.000 0.623 399 A CB -0.745 18.413 19.000 0.263 0.000 0.818 399 A HN 0.213 nan 8.150 nan 0.000 0.443 400 V N -3.042 116.961 119.914 0.148 0.000 3.141 400 V HA -0.101 4.112 4.120 0.156 0.000 0.265 400 V C 1.701 177.748 176.094 -0.078 0.000 1.126 400 V CA 1.656 64.006 62.300 0.083 0.000 1.141 400 V CB -0.689 31.274 31.823 0.233 0.000 0.743 400 V HN 0.454 nan 8.190 nan 0.000 0.492 401 Q N 1.100 120.787 119.800 -0.188 0.000 2.435 401 Q HA 0.203 4.637 4.340 0.156 0.000 0.207 401 Q C 1.757 177.698 176.000 -0.097 0.000 0.956 401 Q CA 0.941 56.619 55.803 -0.209 0.000 0.917 401 Q CB -0.112 28.451 28.738 -0.293 0.000 0.997 401 Q HN 0.904 nan 8.270 nan 0.000 0.497 402 G N 1.966 110.732 108.800 -0.058 0.000 2.611 402 G HA2 -0.364 3.690 3.960 0.156 0.000 0.301 402 G HA3 -0.364 3.690 3.960 0.156 0.000 0.301 402 G C 0.469 175.353 174.900 -0.025 0.000 1.233 402 G CA 0.459 45.539 45.100 -0.034 0.000 0.993 402 G HN 0.334 nan 8.290 nan 0.000 0.553 403 D N 0.864 121.251 120.400 -0.022 0.000 2.348 403 D HA 0.035 4.769 4.640 0.156 0.000 0.216 403 D C 2.329 178.621 176.300 -0.013 0.000 0.970 403 D CA 0.933 54.926 54.000 -0.013 0.000 0.889 403 D CB -0.060 40.734 40.800 -0.010 0.000 0.912 403 D HN 0.552 nan 8.370 nan 0.000 0.524 404 K N 0.094 120.479 120.400 -0.024 0.000 2.439 404 K HA 0.011 4.425 4.320 0.156 0.000 0.197 404 K C 0.888 177.480 176.600 -0.013 0.000 1.041 404 K CA 0.067 56.342 56.287 -0.020 0.000 0.970 404 K CB 0.240 32.721 32.500 -0.031 0.000 0.773 404 K HN -0.110 nan 8.250 nan 0.000 0.479 405 S N 1.515 117.204 115.700 -0.018 0.000 2.513 405 S HA 0.171 4.734 4.470 0.156 0.000 0.276 405 S C -1.608 173.003 174.600 0.017 0.000 1.254 405 S CA -1.668 56.533 58.200 0.001 0.000 1.053 405 S CB 0.962 64.158 63.200 -0.007 0.000 0.958 405 S HN 0.013 nan 8.310 nan 0.000 0.491 406 P HA 0.137 nan 4.420 nan 0.000 0.241 406 P C -0.131 177.190 177.300 0.035 0.000 1.191 406 P CA 0.166 63.286 63.100 0.033 0.000 0.771 406 P CB 0.008 31.733 31.700 0.041 0.000 0.929 407 I N 2.664 123.257 120.570 0.039 0.000 2.322 407 I HA 0.244 4.508 4.170 0.156 0.000 0.292 407 I C -2.293 173.841 176.117 0.029 0.000 1.060 407 I CA -3.227 58.096 61.300 0.038 0.000 1.309 407 I CB 0.168 38.197 38.000 0.048 0.000 1.415 407 I HN -0.198 nan 8.210 nan 0.000 0.492 408 P HA 0.036 nan 4.420 nan 0.000 0.263 408 P C -0.352 176.958 177.300 0.018 0.000 1.195 408 P CA -0.123 62.988 63.100 0.019 0.000 0.762 408 P CB 0.355 32.065 31.700 0.016 0.000 0.799 409 Q N 2.785 122.597 119.800 0.019 0.000 3.006 409 Q HA 0.201 4.634 4.340 0.156 0.000 0.260 409 Q C 1.405 177.412 176.000 0.012 0.000 1.356 409 Q CA -0.256 55.559 55.803 0.020 0.000 1.070 409 Q CB 0.294 29.053 28.738 0.036 0.000 1.507 409 Q HN 0.488 nan 8.270 nan 0.000 0.568 410 A N 1.868 124.690 122.820 0.004 0.000 1.896 410 A HA -0.156 4.258 4.320 0.156 0.000 0.220 410 A C 1.146 178.728 177.584 -0.004 0.000 1.206 410 A CA 2.005 54.041 52.037 -0.001 0.000 0.647 410 A CB -0.285 18.710 19.000 -0.009 0.000 0.828 410 A HN 0.447 nan 8.150 nan 0.000 0.455 411 V N -2.655 117.253 119.914 -0.011 0.000 2.628 411 V HA 0.589 4.802 4.120 0.156 0.000 0.306 411 V C -0.749 175.346 176.094 0.001 0.000 1.045 411 V CA -0.988 61.305 62.300 -0.011 0.000 0.905 411 V CB 1.701 33.506 31.823 -0.031 0.000 0.997 411 V HN 0.247 nan 8.190 nan 0.000 0.436 412 D N 3.001 123.411 120.400 0.018 0.000 2.374 412 D HA 0.264 4.997 4.640 0.156 0.000 0.240 412 D C 1.134 177.450 176.300 0.027 0.000 1.229 412 D CA -0.044 53.991 54.000 0.057 0.000 0.895 412 D CB 0.799 41.645 40.800 0.075 0.000 1.046 412 D HN 0.613 nan 8.370 nan 0.000 0.498 413 L N 2.749 123.965 121.223 -0.012 0.000 2.261 413 L HA -0.161 4.272 4.340 0.156 0.000 0.216 413 L C 1.391 178.066 176.870 -0.325 0.000 1.114 413 L CA 0.790 55.517 54.840 -0.189 0.000 0.777 413 L CB -0.417 41.469 42.059 -0.288 0.000 0.910 413 L HN 0.415 nan 8.230 nan 0.000 0.440 414 F N -0.001 119.940 119.950 -0.014 0.000 2.765 414 F HA 0.307 4.927 4.527 0.156 0.000 0.302 414 F C 1.599 177.394 175.800 -0.009 0.000 1.111 414 F CA 0.156 58.151 58.000 -0.010 0.000 1.359 414 F CB -0.333 38.668 39.000 0.001 0.000 1.097 414 F HN 0.033 nan 8.300 nan 0.000 0.577 415 A N 0.727 123.605 122.820 0.096 0.000 2.364 415 A HA 0.009 4.423 4.320 0.156 0.000 0.288 415 A C 1.805 179.432 177.584 0.071 0.000 1.433 415 A CA 0.961 53.032 52.037 0.056 0.000 0.757 415 A CB -1.838 17.171 19.000 0.015 0.000 1.098 415 A HN 1.375 nan 8.150 nan 0.000 0.380 416 G N -1.135 107.715 108.800 0.084 0.000 2.245 416 G HA2 -0.341 3.712 3.960 0.156 0.000 0.264 416 G HA3 -0.341 3.712 3.960 0.156 0.000 0.264 416 G C 0.314 175.251 174.900 0.062 0.000 0.985 416 G CA 1.171 46.306 45.100 0.060 0.000 0.625 416 G HN 1.128 nan 8.290 nan 0.000 0.536 417 K N 1.447 121.905 120.400 0.096 0.000 2.218 417 K HA 0.429 4.842 4.320 0.156 0.000 0.276 417 K C -2.351 174.286 176.600 0.061 0.000 1.022 417 K CA -1.693 54.646 56.287 0.086 0.000 0.946 417 K CB 0.787 33.357 32.500 0.117 0.000 1.000 417 K HN 0.036 nan 8.250 nan 0.000 0.468 418 P HA -0.038 nan 4.420 nan 0.000 0.265 418 P C 0.174 177.410 177.300 -0.107 0.000 1.193 418 P CA 0.174 63.245 63.100 -0.048 0.000 0.765 418 P CB 0.565 32.250 31.700 -0.025 0.000 0.823 419 Q N 1.643 121.259 119.800 -0.306 0.000 2.096 419 Q HA -0.277 4.157 4.340 0.156 0.000 0.204 419 Q C 2.019 177.917 176.000 -0.170 0.000 0.982 419 Q CA 1.584 57.046 55.803 -0.568 0.000 0.850 419 Q CB -0.139 28.128 28.738 -0.784 0.000 0.901 419 Q HN 0.596 nan 8.270 nan 0.000 0.422 420 Q N 1.080 120.827 119.800 -0.089 0.000 2.077 420 Q HA -0.265 4.168 4.340 0.156 0.000 0.206 420 Q C 1.992 178.023 176.000 0.052 0.000 0.989 420 Q CA 1.806 57.610 55.803 0.001 0.000 0.853 420 Q CB -0.071 28.663 28.738 -0.007 0.000 0.907 420 Q HN 0.378 nan 8.270 nan 0.000 0.418 421 E N -0.688 119.536 120.200 0.040 0.000 2.085 421 E HA -0.192 4.252 4.350 0.156 0.000 0.194 421 E C 1.909 178.575 176.600 0.110 0.000 0.994 421 E CA 1.617 58.057 56.400 0.066 0.000 0.801 421 E CB 0.063 29.794 29.700 0.052 0.000 0.743 421 E HN 0.337 nan 8.360 nan 0.000 0.453 422 V N 0.497 120.503 119.914 0.153 0.000 2.453 422 V HA -0.185 4.028 4.120 0.156 0.000 0.247 422 V C 2.394 178.620 176.094 0.221 0.000 1.048 422 V CA 1.123 63.547 62.300 0.207 0.000 1.049 422 V CB 0.035 32.081 31.823 0.373 0.000 0.672 422 V HN 0.198 nan 8.190 nan 0.000 0.457 423 V N -0.191 119.888 119.914 0.275 0.000 2.427 423 V HA -0.217 3.997 4.120 0.156 0.000 0.248 423 V C 2.262 178.585 176.094 0.382 0.000 1.051 423 V CA 1.763 64.309 62.300 0.409 0.000 1.048 423 V CB -0.411 31.655 31.823 0.404 0.000 0.666 423 V HN 0.437 nan 8.190 nan 0.000 0.456 424 L N -0.027 121.331 121.223 0.225 0.000 2.027 424 L HA -0.122 4.311 4.340 0.156 0.000 0.206 424 L C 2.768 179.741 176.870 0.172 0.000 1.074 424 L CA 1.520 56.463 54.840 0.172 0.000 0.745 424 L CB -0.843 41.277 42.059 0.103 0.000 0.898 424 L HN 0.352 nan 8.230 nan 0.000 0.433 425 A N 0.175 123.082 122.820 0.144 0.000 1.908 425 A HA -0.228 4.185 4.320 0.156 0.000 0.218 425 A C 2.506 180.169 177.584 0.131 0.000 1.181 425 A CA 1.943 54.050 52.037 0.116 0.000 0.627 425 A CB -0.698 18.351 19.000 0.083 0.000 0.818 425 A HN 0.428 nan 8.150 nan 0.000 0.445 426 A N -0.551 122.356 122.820 0.145 0.000 1.930 426 A HA 0.026 4.440 4.320 0.156 0.000 0.217 426 A C 2.151 179.944 177.584 0.348 0.000 1.175 426 A CA 1.351 53.456 52.037 0.113 0.000 0.627 426 A CB -0.522 18.376 19.000 -0.170 0.000 0.815 426 A HN 0.469 nan 8.150 nan 0.000 0.443 427 L N -0.738 120.762 121.223 0.462 0.000 2.083 427 L HA -0.195 4.238 4.340 0.156 0.000 0.209 427 L C 2.653 179.701 176.870 0.296 0.000 1.083 427 L CA 1.731 56.806 54.840 0.391 0.000 0.752 427 L CB -0.369 41.830 42.059 0.233 0.000 0.899 427 L HN 0.626 nan 8.230 nan 0.000 0.433 428 E N 0.219 120.561 120.200 0.237 0.000 2.051 428 E HA -0.253 4.191 4.350 0.156 0.000 0.192 428 E C 1.607 178.352 176.600 0.241 0.000 0.991 428 E CA 1.486 58.023 56.400 0.229 0.000 0.799 428 E CB 0.124 29.921 29.700 0.160 0.000 0.748 428 E HN 0.405 nan 8.360 nan 0.000 0.449 429 D N -0.098 120.412 120.400 0.184 0.000 2.123 429 D HA -0.135 4.598 4.640 0.156 0.000 0.196 429 D C 1.954 178.349 176.300 0.160 0.000 0.992 429 D CA 1.704 55.785 54.000 0.135 0.000 0.833 429 D CB -0.521 40.332 40.800 0.088 0.000 0.954 429 D HN 0.201 nan 8.370 nan 0.000 0.455 430 T N 0.249 114.941 114.554 0.230 0.000 2.708 430 T HA -0.172 4.272 4.350 0.156 0.000 0.266 430 T C 1.657 176.529 174.700 0.286 0.000 1.037 430 T CA 0.930 63.181 62.100 0.251 0.000 1.146 430 T CB -0.345 68.722 68.868 0.332 0.000 0.865 430 T HN 0.396 nan 8.240 nan 0.000 0.435 431 W N 2.056 123.447 121.300 0.151 0.000 2.381 431 W HA -0.116 4.637 4.660 0.155 0.000 0.301 431 W C 1.916 178.512 176.519 0.129 0.000 1.205 431 W CA 0.939 58.385 57.345 0.167 0.000 1.285 431 W CB -0.031 29.512 29.460 0.138 0.000 1.133 431 W HN 0.246 nan 8.180 nan 0.000 0.521 432 E N 0.090 120.326 120.200 0.059 0.000 2.031 432 E HA -0.185 4.258 4.350 0.156 0.000 0.193 432 E C 2.015 178.510 176.600 -0.175 0.000 0.994 432 E CA 2.150 58.492 56.400 -0.097 0.000 0.800 432 E CB -0.957 28.758 29.700 0.025 0.000 0.752 432 E HN 0.193 nan 8.360 nan 0.000 0.447 433 T N 2.123 116.625 114.554 -0.086 0.000 2.652 433 T HA -0.130 4.313 4.350 0.156 0.000 0.267 433 T C 2.147 176.727 174.700 -0.200 0.000 1.039 433 T CA 1.186 63.220 62.100 -0.110 0.000 1.153 433 T CB -0.268 68.577 68.868 -0.037 0.000 0.863 433 T HN 0.074 nan 8.240 nan 0.000 0.428 434 L N 1.170 122.277 121.223 -0.192 0.000 2.095 434 L HA -0.027 4.406 4.340 0.156 0.000 0.204 434 L C 2.941 179.477 176.870 -0.557 0.000 1.080 434 L CA 1.285 55.920 54.840 -0.341 0.000 0.759 434 L CB -0.723 41.154 42.059 -0.304 0.000 0.914 434 L HN 0.366 nan 8.230 nan 0.000 0.439 435 S N 0.047 115.400 115.700 -0.578 0.000 2.399 435 S HA -0.261 4.303 4.470 0.156 0.000 0.231 435 S C 2.041 176.394 174.600 -0.412 0.000 1.022 435 S CA 1.301 59.128 58.200 -0.622 0.000 0.983 435 S CB -0.318 62.071 63.200 -1.353 0.000 0.803 435 S HN 0.360 nan 8.310 nan 0.000 0.480 436 K N 1.149 121.324 120.400 -0.375 0.000 2.148 436 K HA -0.053 4.361 4.320 0.156 0.000 0.204 436 K C 2.555 178.971 176.600 -0.306 0.000 1.050 436 K CA 1.081 57.205 56.287 -0.272 0.000 0.942 436 K CB -0.136 32.235 32.500 -0.216 0.000 0.724 436 K HN 0.514 nan 8.250 nan 0.000 0.446 437 R N -0.993 119.250 120.500 -0.429 0.000 2.075 437 R HA -0.056 4.378 4.340 0.156 0.000 0.220 437 R C 1.187 177.052 176.300 -0.725 0.000 1.118 437 R CA 1.109 56.846 56.100 -0.606 0.000 0.986 437 R CB 0.003 29.817 30.300 -0.812 0.000 0.884 437 R HN 0.165 nan 8.270 nan 0.000 0.439 438 Y N -0.385 119.583 120.300 -0.553 0.000 2.449 438 Y HA 0.402 5.045 4.550 0.155 0.000 0.254 438 Y C 0.805 176.545 175.900 -0.267 0.000 1.140 438 Y CA 0.432 58.177 58.100 -0.591 0.000 1.272 438 Y CB 1.229 38.872 38.460 -1.361 0.000 1.114 438 Y HN 0.395 nan 8.280 nan 0.000 0.525 439 G N 0.698 109.461 108.800 -0.062 0.000 2.655 439 G HA2 -0.242 3.811 3.960 0.156 0.000 0.680 439 G HA3 -0.242 3.811 3.960 0.156 0.000 0.680 439 G C -0.121 174.957 174.900 0.297 0.000 1.302 439 G CA -0.350 44.813 45.100 0.105 0.000 0.872 439 G HN 0.190 nan 8.290 nan 0.000 0.540 440 N N 0.422 119.277 118.700 0.258 0.000 2.270 440 N HA 0.041 4.874 4.740 0.156 0.000 0.198 440 N C 0.477 176.208 175.510 0.367 0.000 1.117 440 N CA 0.192 53.449 53.050 0.345 0.000 0.845 440 N CB 0.341 39.020 38.487 0.320 0.000 0.980 440 N HN 0.516 nan 8.380 nan 0.000 0.486 441 N N 1.155 120.037 118.700 0.303 0.000 2.699 441 N HA 0.113 4.947 4.740 0.156 0.000 0.232 441 N C 0.959 176.353 175.510 -0.192 0.000 1.027 441 N CA -0.288 52.818 53.050 0.093 0.000 0.920 441 N CB 0.698 39.243 38.487 0.096 0.000 1.148 441 N HN -0.299 nan 8.380 nan 0.000 0.509 442 V N 1.964 121.512 119.914 -0.611 0.000 2.380 442 V HA -0.280 3.934 4.120 0.156 0.000 0.251 442 V C 2.272 177.870 176.094 -0.827 0.000 1.063 442 V CA 2.335 63.738 62.300 -1.495 0.000 1.055 442 V CB -0.884 30.337 31.823 -1.005 0.000 0.657 442 V HN 0.818 nan 8.190 nan 0.000 0.455 443 S N 1.428 116.898 115.700 -0.383 0.000 2.469 443 S HA -0.195 4.369 4.470 0.156 0.000 0.238 443 S C 1.339 175.887 174.600 -0.086 0.000 0.998 443 S CA 1.417 59.500 58.200 -0.195 0.000 0.957 443 S CB -0.880 62.248 63.200 -0.119 0.000 0.764 443 S HN 0.942 nan 8.310 nan 0.000 0.514 444 N N -1.251 117.437 118.700 -0.020 0.000 2.234 444 N HA 0.095 4.928 4.740 0.156 0.000 0.227 444 N C -1.006 174.647 175.510 0.240 0.000 1.151 444 N CA -0.742 52.366 53.050 0.097 0.000 0.865 444 N CB 0.057 38.606 38.487 0.104 0.000 1.066 444 N HN 0.244 nan 8.380 nan 0.000 0.515 445 W N 2.437 123.697 121.300 -0.067 0.000 2.368 445 W HA 0.279 5.031 4.660 0.155 0.000 0.316 445 W C 0.137 176.535 176.519 -0.201 0.000 1.375 445 W CA -0.880 56.359 57.345 -0.176 0.000 1.261 445 W CB 0.445 29.712 29.460 -0.321 0.000 1.298 445 W HN -0.058 nan 8.180 nan 0.000 0.539 446 K N 2.935 123.350 120.400 0.026 0.000 2.478 446 K HA 0.232 4.645 4.320 0.156 0.000 0.236 446 K C 0.320 176.889 176.600 -0.052 0.000 1.021 446 K CA -0.348 55.947 56.287 0.014 0.000 1.010 446 K CB 0.712 33.251 32.500 0.064 0.000 1.331 446 K HN 0.323 nan 8.250 nan 0.000 0.470 447 T N -0.216 114.252 114.554 -0.143 0.000 2.882 447 T HA 0.321 4.765 4.350 0.156 0.000 0.287 447 T C -2.436 172.259 174.700 -0.009 0.000 1.014 447 T CA -2.120 59.911 62.100 -0.115 0.000 1.049 447 T CB 0.785 69.575 68.868 -0.130 0.000 1.001 447 T HN 0.094 nan 8.240 nan 0.000 0.525 448 P HA 0.425 nan 4.420 nan 0.000 0.276 448 P C -0.688 176.343 177.300 -0.448 0.000 1.235 448 P CA -0.408 62.599 63.100 -0.156 0.000 0.772 448 P CB 0.352 31.997 31.700 -0.092 0.000 0.871 449 A N 4.073 126.428 122.820 -0.775 0.000 2.271 449 A HA 0.577 4.991 4.320 0.156 0.000 0.288 449 A C 0.177 177.211 177.584 -0.916 0.000 1.094 449 A CA -0.620 50.392 52.037 -1.708 0.000 0.828 449 A CB 0.130 18.160 19.000 -1.616 0.000 1.091 449 A HN 0.486 nan 8.150 nan 0.000 0.493 450 M N 0.926 120.046 119.600 -0.801 0.000 2.249 450 M HA 0.471 5.044 4.480 0.156 0.000 0.351 450 M C 0.444 176.700 176.300 -0.073 0.000 1.180 450 M CA 0.115 55.278 55.300 -0.228 0.000 1.127 450 M CB 1.408 33.977 32.600 -0.052 0.000 1.546 450 M HN 0.841 nan 8.290 nan 0.000 0.461 451 A N 3.087 125.884 122.820 -0.039 0.000 2.352 451 A HA 0.939 5.352 4.320 0.156 0.000 0.299 451 A C -1.452 176.174 177.584 0.069 0.000 1.160 451 A CA -0.764 51.286 52.037 0.022 0.000 0.933 451 A CB 1.142 20.140 19.000 -0.003 0.000 1.387 451 A HN 0.835 nan 8.150 nan 0.000 0.487 452 L N -0.619 120.614 121.223 0.016 0.000 2.408 452 L HA 0.687 5.121 4.340 0.156 0.000 0.268 452 L C -1.091 175.695 176.870 -0.139 0.000 0.986 452 L CA -0.079 54.662 54.840 -0.164 0.000 0.820 452 L CB 2.473 44.253 42.059 -0.465 0.000 1.303 452 L HN 0.684 nan 8.230 nan 0.000 0.411 453 T N 4.019 118.440 114.554 -0.222 0.000 2.841 453 T HA 0.482 4.926 4.350 0.156 0.000 0.285 453 T C -0.852 173.683 174.700 -0.275 0.000 0.991 453 T CA -0.101 61.871 62.100 -0.214 0.000 0.966 453 T CB 0.712 69.521 68.868 -0.097 0.000 0.962 453 T HN 0.233 nan 8.240 nan 0.000 0.438 454 F N 3.471 123.293 119.950 -0.213 0.000 2.405 454 F HA 0.381 5.005 4.527 0.162 0.000 0.358 454 F C 1.277 177.018 175.800 -0.097 0.000 1.151 454 F CA -0.838 57.094 58.000 -0.113 0.000 1.161 454 F CB 0.253 39.184 39.000 -0.115 0.000 1.245 454 F HN 0.202 nan 8.300 nan 0.000 0.545 455 R N 1.382 121.922 120.500 0.066 0.000 2.539 455 R HA 0.470 4.903 4.340 0.156 0.000 0.275 455 R C 0.969 177.403 176.300 0.224 0.000 1.077 455 R CA -0.093 56.085 56.100 0.131 0.000 1.097 455 R CB 0.820 31.218 30.300 0.163 0.000 1.018 455 R HN 0.722 nan 8.270 nan 0.000 0.483 456 A N 2.259 125.183 122.820 0.172 0.000 2.169 456 A HA 0.024 4.437 4.320 0.156 0.000 0.212 456 A C 0.111 177.798 177.584 0.172 0.000 1.153 456 A CA 0.406 52.540 52.037 0.161 0.000 0.756 456 A CB -0.096 18.975 19.000 0.119 0.000 0.813 456 A HN 0.561 nan 8.150 nan 0.000 0.471 457 N N 1.592 120.414 118.700 0.203 0.000 2.456 457 N HA 0.266 5.099 4.740 0.156 0.000 0.288 457 N C -0.293 175.353 175.510 0.228 0.000 1.059 457 N CA -0.466 52.695 53.050 0.184 0.000 0.946 457 N CB 0.972 39.559 38.487 0.167 0.000 1.150 457 N HN 0.564 nan 8.380 nan 0.000 0.479 458 N N 0.605 119.361 118.700 0.095 0.000 2.294 458 N HA -0.008 4.826 4.740 0.156 0.000 0.248 458 N C 1.031 176.445 175.510 -0.159 0.000 1.300 458 N CA -0.409 52.561 53.050 -0.134 0.000 0.925 458 N CB 0.020 38.510 38.487 0.004 0.000 1.188 458 N HN 0.531 nan 8.380 nan 0.000 0.512 459 F N -1.845 117.848 119.950 -0.428 0.000 2.307 459 F HA 0.059 4.750 4.527 0.273 0.000 0.301 459 F C 1.313 177.070 175.800 -0.071 0.000 1.076 459 F CA 0.541 58.432 58.000 -0.182 0.000 1.383 459 F CB -0.777 38.085 39.000 -0.231 0.000 1.055 459 F HN 0.292 nan 8.300 nan 0.000 0.526 460 F N 1.402 121.004 119.950 -0.579 0.000 2.502 460 F HA 0.219 4.860 4.527 0.189 0.000 0.298 460 F C 2.207 177.954 175.800 -0.088 0.000 1.111 460 F CA 1.074 58.859 58.000 -0.359 0.000 1.445 460 F CB -0.557 38.194 39.000 -0.416 0.000 1.081 460 F HN 0.269 nan 8.300 nan 0.000 0.558 461 G N 0.187 109.069 108.800 0.138 0.000 2.141 461 G HA2 -0.227 3.826 3.960 0.156 0.000 0.231 461 G HA3 -0.227 3.826 3.960 0.156 0.000 0.231 461 G C -0.199 174.765 174.900 0.106 0.000 0.984 461 G CA -0.025 45.157 45.100 0.136 0.000 0.660 461 G HN 0.141 nan 8.290 nan 0.000 0.525 462 V N 1.440 121.412 119.914 0.096 0.000 2.394 462 V HA 0.451 4.664 4.120 0.156 0.000 0.282 462 V C -1.707 174.426 176.094 0.065 0.000 1.031 462 V CA -1.861 60.470 62.300 0.052 0.000 0.881 462 V CB 1.692 33.508 31.823 -0.012 0.000 0.982 462 V HN 0.072 nan 8.190 nan 0.000 0.451 463 P HA 0.034 nan 4.420 nan 0.000 0.261 463 P C 0.018 177.358 177.300 0.066 0.000 1.183 463 P CA 0.332 63.475 63.100 0.070 0.000 0.761 463 P CB 0.170 31.903 31.700 0.056 0.000 0.785 464 Q N 2.623 122.474 119.800 0.085 0.000 2.139 464 Q HA 0.631 5.064 4.340 0.156 0.000 0.219 464 Q C -0.111 175.941 176.000 0.087 0.000 0.805 464 Q CA -0.564 55.289 55.803 0.083 0.000 1.024 464 Q CB 0.794 29.589 28.738 0.094 0.000 1.163 464 Q HN 0.326 nan 8.270 nan 0.000 0.485 465 A N 0.321 123.193 122.820 0.087 0.000 2.515 465 A HA 0.764 5.177 4.320 0.156 0.000 0.292 465 A C -1.472 176.159 177.584 0.079 0.000 1.065 465 A CA -0.512 51.578 52.037 0.090 0.000 0.641 465 A CB 0.168 19.233 19.000 0.109 0.000 1.306 465 A HN 0.361 nan 8.150 nan 0.000 0.441 466 A N -0.026 122.838 122.820 0.074 0.000 2.351 466 A HA 0.626 5.039 4.320 0.156 0.000 0.257 466 A C 1.503 179.132 177.584 0.074 0.000 1.087 466 A CA 0.588 52.662 52.037 0.062 0.000 0.798 466 A CB -0.054 18.973 19.000 0.045 0.000 1.033 466 A HN 2.410 nan 8.150 nan 0.000 0.488 467 A N 0.690 123.550 122.820 0.067 0.000 1.917 467 A HA -0.208 4.205 4.320 0.156 0.000 0.219 467 A C 1.834 179.467 177.584 0.081 0.000 1.182 467 A CA 1.956 54.039 52.037 0.075 0.000 0.633 467 A CB -0.756 18.284 19.000 0.067 0.000 0.819 467 A HN 0.999 nan 8.150 nan 0.000 0.448 468 E N 0.192 120.435 120.200 0.072 0.000 2.401 468 E HA -0.204 4.240 4.350 0.156 0.000 0.199 468 E C 1.098 177.753 176.600 0.092 0.000 1.023 468 E CA 1.241 57.686 56.400 0.074 0.000 0.859 468 E CB -0.368 29.364 29.700 0.053 0.000 0.780 468 E HN 0.777 nan 8.360 nan 0.000 0.523 469 E N 1.002 121.264 120.200 0.104 0.000 2.502 469 E HA 0.022 4.465 4.350 0.156 0.000 0.194 469 E C -0.056 176.602 176.600 0.097 0.000 1.062 469 E CA 0.141 56.623 56.400 0.137 0.000 0.867 469 E CB 0.199 30.001 29.700 0.170 0.000 0.888 469 E HN 0.137 nan 8.360 nan 0.000 0.510 470 T N 2.300 116.903 114.554 0.081 0.000 2.928 470 T HA 0.076 4.519 4.350 0.156 0.000 0.305 470 T C 0.351 175.046 174.700 -0.007 0.000 1.035 470 T CA 0.127 62.248 62.100 0.036 0.000 1.145 470 T CB 0.540 69.426 68.868 0.031 0.000 0.963 470 T HN -0.051 nan 8.240 nan 0.000 0.545 471 R N 1.861 122.332 120.500 -0.050 0.000 2.720 471 R HA 0.494 4.927 4.340 0.156 0.000 0.272 471 R C -0.312 175.913 176.300 -0.126 0.000 0.991 471 R CA -0.681 55.387 56.100 -0.053 0.000 1.010 471 R CB 1.092 31.290 30.300 -0.172 0.000 1.141 471 R HN 0.683 nan 8.270 nan 0.000 0.494 472 H N 0.730 119.884 119.070 0.139 0.000 2.768 472 H HA 0.307 4.958 4.556 0.157 0.000 0.371 472 H C -0.864 174.539 175.328 0.125 0.000 1.151 472 H CA -0.519 55.610 56.048 0.135 0.000 1.165 472 H CB 2.880 32.684 29.762 0.069 0.000 1.722 472 H HN 0.357 nan 8.280 nan 0.000 0.543 473 Q N 1.176 121.121 119.800 0.242 0.000 2.304 473 Q HA 0.528 4.961 4.340 0.156 0.000 0.270 473 Q C -0.189 175.864 176.000 0.088 0.000 1.035 473 Q CA -0.618 55.276 55.803 0.152 0.000 0.781 473 Q CB 1.951 30.795 28.738 0.175 0.000 1.261 473 Q HN 0.795 nan 8.270 nan 0.000 0.444 474 A N 3.705 126.560 122.820 0.059 0.000 1.883 474 A HA -0.155 4.259 4.320 0.156 0.000 0.217 474 A C 0.764 178.361 177.584 0.023 0.000 1.186 474 A CA 1.476 53.529 52.037 0.027 0.000 0.624 474 A CB -0.202 18.809 19.000 0.018 0.000 0.822 474 A HN 0.766 nan 8.150 nan 0.000 0.444 475 E N -0.455 119.767 120.200 0.038 0.000 2.089 475 E HA 0.295 4.739 4.350 0.156 0.000 0.284 475 E C -1.049 175.587 176.600 0.059 0.000 1.023 475 E CA -0.813 55.636 56.400 0.081 0.000 0.819 475 E CB 0.213 29.975 29.700 0.104 0.000 1.076 475 E HN 0.394 nan 8.360 nan 0.000 0.396 476 Y N 4.007 124.311 120.300 0.008 0.000 2.597 476 Y HA -0.006 4.633 4.550 0.147 0.000 0.336 476 Y C -0.555 175.375 175.900 0.051 0.000 1.216 476 Y CA 0.567 58.639 58.100 -0.047 0.000 1.463 476 Y CB 0.619 39.091 38.460 0.020 0.000 1.303 476 Y HN 0.501 nan 8.280 nan 0.000 0.576 477 Q N 4.916 124.190 119.800 -0.876 0.000 2.290 477 Q HA 0.150 4.584 4.340 0.156 0.000 0.269 477 Q C -1.052 174.575 176.000 -0.622 0.000 1.016 477 Q CA -0.898 54.624 55.803 -0.467 0.000 0.754 477 Q CB 1.185 29.792 28.738 -0.217 0.000 1.247 477 Q HN 0.614 nan 8.270 nan 0.000 0.451 478 N N 3.853 122.422 118.700 -0.220 0.000 2.971 478 N HA 0.012 4.845 4.740 0.156 0.000 0.294 478 N C -1.044 174.620 175.510 0.256 0.000 1.210 478 N CA 0.179 53.328 53.050 0.166 0.000 1.157 478 N CB 0.066 38.826 38.487 0.454 0.000 1.450 478 N HN 0.553 nan 8.380 nan 0.000 0.527 479 R N -0.693 119.952 120.500 0.242 0.000 2.846 479 R HA 0.695 5.129 4.340 0.156 0.000 0.263 479 R C 0.039 176.471 176.300 0.220 0.000 1.080 479 R CA -1.138 55.060 56.100 0.163 0.000 0.961 479 R CB -0.019 30.339 30.300 0.097 0.000 1.231 479 R HN 0.075 nan 8.270 nan 0.000 0.465 480 G N -0.054 108.782 108.800 0.060 0.000 2.432 480 G HA2 0.126 4.179 3.960 0.156 0.000 0.239 480 G HA3 0.126 4.179 3.960 0.156 0.000 0.239 480 G C 0.418 175.380 174.900 0.103 0.000 1.291 480 G CA -0.233 44.863 45.100 -0.007 0.000 0.863 480 G HN 0.597 nan 8.290 nan 0.000 0.560 481 T N 1.002 115.449 114.554 -0.180 0.000 2.759 481 T HA -0.083 4.361 4.350 0.156 0.000 0.269 481 T C 0.906 175.637 174.700 0.052 0.000 1.042 481 T CA 2.113 64.030 62.100 -0.305 0.000 1.140 481 T CB -0.128 68.432 68.868 -0.513 0.000 0.864 481 T HN 0.838 nan 8.240 nan 0.000 0.455 482 E N 0.478 120.689 120.200 0.019 0.000 2.369 482 E HA 0.566 5.009 4.350 0.156 0.000 0.270 482 E C -1.484 175.095 176.600 -0.036 0.000 0.909 482 E CA -1.016 55.422 56.400 0.064 0.000 0.775 482 E CB 0.851 30.538 29.700 -0.021 0.000 1.270 482 E HN 0.065 nan 8.360 nan 0.000 0.445 483 N N 0.945 119.667 118.700 0.037 0.000 2.296 483 N HA 0.405 5.239 4.740 0.156 0.000 0.294 483 N C -1.879 173.697 175.510 0.111 0.000 1.033 483 N CA -0.798 52.218 53.050 -0.057 0.000 0.839 483 N CB 1.389 39.754 38.487 -0.204 0.000 1.395 483 N HN 0.649 nan 8.380 nan 0.000 0.479 484 D N 1.545 121.964 120.400 0.030 0.000 2.819 484 D HA 0.357 5.090 4.640 0.156 0.000 0.232 484 D C -1.074 175.302 176.300 0.127 0.000 1.160 484 D CA -0.546 53.525 54.000 0.119 0.000 0.858 484 D CB 2.096 42.905 40.800 0.016 0.000 1.610 484 D HN 0.354 nan 8.370 nan 0.000 0.481 485 M N 1.927 121.650 119.600 0.204 0.000 2.327 485 M HA 0.498 5.072 4.480 0.156 0.000 0.298 485 M C -2.154 174.192 176.300 0.078 0.000 1.065 485 M CA -0.734 54.657 55.300 0.150 0.000 0.916 485 M CB 1.763 34.535 32.600 0.286 0.000 1.630 485 M HN 0.389 nan 8.290 nan 0.000 0.442 486 I N 4.876 125.403 120.570 -0.071 0.000 2.433 486 I HA 0.495 4.759 4.170 0.156 0.000 0.292 486 I C -0.913 175.033 176.117 -0.286 0.000 1.001 486 I CA -0.591 60.534 61.300 -0.292 0.000 1.119 486 I CB 2.074 39.780 38.000 -0.490 0.000 1.289 486 I HN 0.379 nan 8.210 nan 0.000 0.438 487 V N 6.397 126.122 119.914 -0.314 0.000 2.378 487 V HA 0.417 4.630 4.120 0.156 0.000 0.288 487 V C -0.535 175.373 176.094 -0.310 0.000 1.016 487 V CA -0.577 61.624 62.300 -0.165 0.000 0.840 487 V CB 1.012 32.876 31.823 0.068 0.000 0.994 487 V HN 0.346 nan 8.190 nan 0.000 0.431 488 F N 2.229 122.133 119.950 -0.077 0.000 2.394 488 F HA 0.399 5.018 4.527 0.154 0.000 0.340 488 F C 1.391 177.164 175.800 -0.045 0.000 1.105 488 F CA -0.258 57.688 58.000 -0.089 0.000 1.124 488 F CB 1.600 40.544 39.000 -0.094 0.000 1.145 488 F HN 0.608 nan 8.300 nan 0.000 0.505 489 S N 2.269 118.085 115.700 0.193 0.000 3.524 489 S HA -0.133 4.431 4.470 0.156 0.000 0.377 489 S C -2.515 172.126 174.600 0.067 0.000 0.949 489 S CA -0.344 57.919 58.200 0.104 0.000 1.264 489 S CB -1.834 61.419 63.200 0.089 0.000 0.918 489 S HN 0.367 nan 8.310 nan 0.000 0.517 490 P HA 0.134 nan 4.420 nan 0.000 0.271 490 P C 1.200 178.523 177.300 0.039 0.000 1.226 490 P CA -0.054 63.072 63.100 0.044 0.000 0.765 490 P CB 0.709 32.434 31.700 0.042 0.000 0.835 491 T N -1.137 113.439 114.554 0.036 0.000 3.072 491 T HA -0.090 4.353 4.350 0.156 0.000 0.266 491 T C 1.228 175.944 174.700 0.028 0.000 1.127 491 T CA 1.473 63.591 62.100 0.029 0.000 1.107 491 T CB -1.076 67.806 68.868 0.024 0.000 0.910 491 T HN 0.485 nan 8.240 nan 0.000 0.513 492 T N -1.486 113.088 114.554 0.034 0.000 3.145 492 T HA 0.398 4.842 4.350 0.156 0.000 0.255 492 T C 0.478 175.200 174.700 0.037 0.000 1.039 492 T CA -0.375 61.745 62.100 0.034 0.000 0.928 492 T CB 0.104 68.994 68.868 0.037 0.000 1.029 492 T HN 0.298 nan 8.240 nan 0.000 0.554 493 S N 0.995 116.715 115.700 0.033 0.000 2.638 493 S HA 0.424 4.987 4.470 0.156 0.000 0.302 493 S C 0.205 174.818 174.600 0.021 0.000 1.096 493 S CA -0.506 57.711 58.200 0.028 0.000 0.953 493 S CB 1.588 64.799 63.200 0.019 0.000 1.107 493 S HN 0.387 nan 8.310 nan 0.000 0.503 494 D N 1.197 121.608 120.400 0.020 0.000 2.339 494 D HA 0.074 4.807 4.640 0.156 0.000 0.217 494 D C 0.169 176.479 176.300 0.017 0.000 1.050 494 D CA 0.049 54.059 54.000 0.017 0.000 0.856 494 D CB 0.128 40.938 40.800 0.015 0.000 0.922 494 D HN 0.172 nan 8.370 nan 0.000 0.518 495 R N 0.693 121.200 120.500 0.012 0.000 2.668 495 R HA 0.339 4.772 4.340 0.156 0.000 0.279 495 R C -1.975 174.331 176.300 0.010 0.000 0.976 495 R CA -1.807 54.298 56.100 0.009 0.000 0.978 495 R CB 1.050 31.347 30.300 -0.005 0.000 1.133 495 R HN -0.100 nan 8.270 nan 0.000 0.484 496 P HA 0.045 nan 4.420 nan 0.000 0.245 496 P C -0.230 177.102 177.300 0.053 0.000 1.212 496 P CA 0.427 63.560 63.100 0.055 0.000 0.774 496 P CB 0.530 32.277 31.700 0.078 0.000 0.999 497 V N -0.565 119.318 119.914 -0.052 0.000 3.023 497 V HA 0.384 4.598 4.120 0.156 0.000 0.294 497 V C -1.972 173.930 176.094 -0.319 0.000 1.324 497 V CA -0.887 61.266 62.300 -0.246 0.000 0.979 497 V CB 1.930 33.512 31.823 -0.402 0.000 1.093 497 V HN -0.254 nan 8.190 nan 0.000 0.434 498 L N 5.143 126.103 121.223 -0.438 0.000 2.370 498 L HA 1.040 5.473 4.340 0.156 0.000 0.266 498 L C -0.196 176.228 176.870 -0.745 0.000 1.002 498 L CA -0.489 53.989 54.840 -0.603 0.000 0.818 498 L CB 2.153 43.842 42.059 -0.616 0.000 1.325 498 L HN 0.895 nan 8.230 nan 0.000 0.418 499 A N 1.806 124.073 122.820 -0.922 0.000 2.549 499 A HA 0.829 5.243 4.320 0.156 0.000 0.297 499 A C -2.035 175.111 177.584 -0.729 0.000 1.061 499 A CA -0.503 51.187 52.037 -0.580 0.000 0.690 499 A CB 1.544 20.401 19.000 -0.238 0.000 1.287 499 A HN 0.669 nan 8.150 nan 0.000 0.402 500 W N 0.788 121.912 121.300 -0.294 0.000 3.083 500 W HA 0.558 5.310 4.660 0.152 0.000 0.333 500 W C -1.103 175.285 176.519 -0.219 0.000 1.217 500 W CA -0.204 56.939 57.345 -0.336 0.000 1.170 500 W CB 2.406 31.591 29.460 -0.459 0.000 1.437 500 W HN 1.031 nan 8.180 nan 0.000 0.557 501 D N -0.954 119.478 120.400 0.052 0.000 2.692 501 D HA 0.500 5.233 4.640 0.156 0.000 0.303 501 D C -1.996 174.361 176.300 0.096 0.000 1.278 501 D CA -0.572 53.481 54.000 0.088 0.000 0.852 501 D CB 1.916 42.727 40.800 0.018 0.000 1.375 501 D HN 0.151 nan 8.370 nan 0.000 0.453 502 V N -0.153 119.847 119.914 0.143 0.000 2.697 502 V HA 0.550 4.764 4.120 0.156 0.000 0.300 502 V C -1.772 174.408 176.094 0.144 0.000 1.115 502 V CA -0.454 61.945 62.300 0.165 0.000 0.912 502 V CB 1.642 33.640 31.823 0.292 0.000 1.024 502 V HN 0.597 nan 8.190 nan 0.000 0.431 503 V N 7.224 127.182 119.914 0.072 0.000 2.289 503 V HA 0.794 5.007 4.120 0.156 0.000 0.272 503 V C 0.506 176.605 176.094 0.008 0.000 1.026 503 V CA 0.125 62.445 62.300 0.034 0.000 0.807 503 V CB 1.175 32.983 31.823 -0.026 0.000 1.044 503 V HN 1.124 nan 8.190 nan 0.000 0.443 504 A N 6.089 128.910 122.820 0.002 0.000 2.312 504 A HA 0.848 5.261 4.320 0.156 0.000 0.326 504 A C -1.800 175.705 177.584 -0.131 0.000 1.172 504 A CA -1.642 50.324 52.037 -0.118 0.000 0.821 504 A CB 1.347 20.219 19.000 -0.212 0.000 1.166 504 A HN 0.563 nan 8.150 nan 0.000 0.493 505 P HA 0.127 nan 4.420 nan 0.000 0.219 505 P C 0.687 177.867 177.300 -0.199 0.000 1.150 505 P CA 1.580 64.460 63.100 -0.366 0.000 0.814 505 P CB 0.283 31.703 31.700 -0.467 0.000 0.787 506 G N -1.833 106.884 108.800 -0.137 0.000 2.506 506 G HA2 0.202 4.255 3.960 0.156 0.000 0.292 506 G HA3 0.202 4.255 3.960 0.156 0.000 0.292 506 G C -0.354 174.527 174.900 -0.031 0.000 1.425 506 G CA -0.247 44.822 45.100 -0.052 0.000 0.788 506 G HN -0.191 nan 8.290 nan 0.000 0.490 507 Q N 0.011 119.802 119.800 -0.015 0.000 2.170 507 Q HA 0.076 4.509 4.340 0.156 0.000 0.203 507 Q C 1.312 177.337 176.000 0.042 0.000 0.976 507 Q CA 2.032 57.798 55.803 -0.062 0.000 0.858 507 Q CB -0.101 28.549 28.738 -0.145 0.000 0.907 507 Q HN 0.629 nan 8.270 nan 0.000 0.433 508 S N -1.891 113.885 115.700 0.127 0.000 2.537 508 S HA 0.656 5.220 4.470 0.156 0.000 0.301 508 S C 0.349 175.072 174.600 0.205 0.000 1.092 508 S CA -0.370 57.955 58.200 0.208 0.000 1.048 508 S CB 1.477 64.843 63.200 0.277 0.000 1.053 508 S HN 0.354 nan 8.310 nan 0.000 0.501 509 G N 2.669 111.617 108.800 0.246 0.000 3.453 509 G HA2 0.225 4.279 3.960 0.156 0.000 0.263 509 G HA3 0.225 4.279 3.960 0.156 0.000 0.263 509 G C -0.236 174.890 174.900 0.376 0.000 1.060 509 G CA -0.359 44.891 45.100 0.250 0.000 0.793 509 G HN 0.605 nan 8.290 nan 0.000 0.532 510 F N 1.695 121.783 119.950 0.231 0.000 2.443 510 F HA 0.630 5.249 4.527 0.154 0.000 0.353 510 F C -0.214 175.647 175.800 0.101 0.000 1.101 510 F CA -0.940 57.150 58.000 0.150 0.000 1.226 510 F CB 0.620 39.686 39.000 0.110 0.000 1.140 510 F HN -0.142 nan 8.300 nan 0.000 0.557 511 I N 6.211 126.279 120.570 -0.838 0.000 2.478 511 I HA 0.391 4.655 4.170 0.156 0.000 0.287 511 I C -0.138 175.288 176.117 -1.151 0.000 1.042 511 I CA -1.079 59.742 61.300 -0.799 0.000 1.067 511 I CB 1.558 39.303 38.000 -0.425 0.000 1.233 511 I HN 0.792 nan 8.210 nan 0.000 0.431 512 A N 7.511 129.797 122.820 -0.891 0.000 2.448 512 A HA 0.298 4.711 4.320 0.156 0.000 0.239 512 A C -1.619 175.815 177.584 -0.250 0.000 1.080 512 A CA -0.688 51.086 52.037 -0.438 0.000 0.779 512 A CB -0.299 18.657 19.000 -0.073 0.000 1.026 512 A HN 0.601 nan 8.150 nan 0.000 0.499 513 P HA -0.195 nan 4.420 nan 0.000 0.217 513 P C 0.540 177.798 177.300 -0.070 0.000 1.151 513 P CA 1.846 64.902 63.100 -0.074 0.000 0.849 513 P CB -0.039 31.649 31.700 -0.019 0.000 0.787 514 D N -2.219 118.144 120.400 -0.061 0.000 2.363 514 D HA 0.077 4.810 4.640 0.156 0.000 0.226 514 D C 1.341 177.595 176.300 -0.077 0.000 1.020 514 D CA 0.740 54.708 54.000 -0.054 0.000 0.892 514 D CB -0.967 39.813 40.800 -0.033 0.000 0.900 514 D HN 0.243 nan 8.370 nan 0.000 0.531 515 G N -0.832 107.896 108.800 -0.120 0.000 2.157 515 G HA2 -0.243 3.811 3.960 0.156 0.000 0.239 515 G HA3 -0.243 3.811 3.960 0.156 0.000 0.239 515 G C 0.252 175.050 174.900 -0.171 0.000 0.982 515 G CA 0.148 45.161 45.100 -0.145 0.000 0.650 515 G HN 0.418 nan 8.290 nan 0.000 0.527 516 T N 1.349 115.812 114.554 -0.150 0.000 2.779 516 T HA 0.456 4.899 4.350 0.156 0.000 0.296 516 T C 0.643 175.228 174.700 -0.191 0.000 0.938 516 T CA -0.093 61.929 62.100 -0.129 0.000 1.119 516 T CB 2.147 70.982 68.868 -0.056 0.000 0.891 516 T HN 0.332 nan 8.240 nan 0.000 0.526 517 V N 3.985 123.756 119.914 -0.238 0.000 2.649 517 V HA 0.095 4.309 4.120 0.156 0.000 0.292 517 V C 0.765 176.798 176.094 -0.101 0.000 1.055 517 V CA -0.488 61.597 62.300 -0.358 0.000 1.023 517 V CB 1.382 32.844 31.823 -0.603 0.000 0.992 517 V HN 0.909 nan 8.190 nan 0.000 0.480 518 D N 3.189 123.624 120.400 0.058 0.000 2.419 518 D HA -0.013 4.720 4.640 0.156 0.000 0.236 518 D C 1.419 177.775 176.300 0.094 0.000 1.165 518 D CA 0.412 54.527 54.000 0.192 0.000 0.882 518 D CB 0.715 41.722 40.800 0.345 0.000 1.201 518 D HN 0.671 nan 8.370 nan 0.000 0.443 519 K N 1.756 122.146 120.400 -0.017 0.000 2.147 519 K HA -0.182 4.232 4.320 0.156 0.000 0.205 519 K C 0.501 176.941 176.600 -0.266 0.000 1.049 519 K CA 1.236 57.412 56.287 -0.185 0.000 0.936 519 K CB -0.100 32.202 32.500 -0.332 0.000 0.722 519 K HN 0.487 nan 8.250 nan 0.000 0.446 520 H N -0.556 118.590 119.070 0.126 0.000 2.577 520 H HA 0.053 4.703 4.556 0.156 0.000 0.306 520 H C 0.138 175.543 175.328 0.128 0.000 1.109 520 H CA -0.316 55.792 56.048 0.101 0.000 1.063 520 H CB -0.040 29.760 29.762 0.064 0.000 1.535 520 H HN 0.331 nan 8.280 nan 0.000 0.532 521 Y N 2.255 122.605 120.300 0.083 0.000 2.365 521 Y HA -0.077 4.569 4.550 0.159 0.000 0.293 521 Y C 1.302 177.214 175.900 0.021 0.000 1.119 521 Y CA 1.303 59.439 58.100 0.060 0.000 1.203 521 Y CB 0.848 39.331 38.460 0.038 0.000 1.026 521 Y HN 0.330 nan 8.280 nan 0.000 0.549 522 E N -1.329 118.928 120.200 0.095 0.000 2.948 522 E HA 0.068 4.511 4.350 0.156 0.000 0.186 522 E C -0.069 176.534 176.600 0.005 0.000 0.951 522 E CA 0.350 56.735 56.400 -0.025 0.000 1.308 522 E CB -0.378 29.348 29.700 0.043 0.000 1.037 522 E HN 0.410 nan 8.360 nan 0.000 0.469 523 D N 0.919 121.352 120.400 0.054 0.000 2.363 523 D HA -0.102 4.632 4.640 0.156 0.000 0.226 523 D C 1.076 177.406 176.300 0.049 0.000 1.020 523 D CA 0.203 54.245 54.000 0.070 0.000 0.892 523 D CB 0.172 41.054 40.800 0.137 0.000 0.900 523 D HN 0.320 nan 8.370 nan 0.000 0.531 524 Q N -0.628 119.179 119.800 0.013 0.000 2.149 524 Q HA 0.185 4.619 4.340 0.156 0.000 0.221 524 Q C 1.152 177.159 176.000 0.013 0.000 0.807 524 Q CA -0.312 55.504 55.803 0.022 0.000 1.000 524 Q CB 0.667 29.418 28.738 0.022 0.000 1.157 524 Q HN 0.086 nan 8.270 nan 0.000 0.487 525 L N 1.014 122.205 121.223 -0.053 0.000 2.044 525 L HA -0.099 4.335 4.340 0.156 0.000 0.205 525 L C 1.903 178.774 176.870 0.001 0.000 1.075 525 L CA 1.865 56.638 54.840 -0.112 0.000 0.747 525 L CB -0.021 41.916 42.059 -0.204 0.000 0.903 525 L HN -0.051 nan 8.230 nan 0.000 0.435 526 K N -0.780 119.625 120.400 0.009 0.000 2.062 526 K HA -0.152 4.261 4.320 0.156 0.000 0.205 526 K C 2.070 178.693 176.600 0.039 0.000 1.051 526 K CA 1.664 57.965 56.287 0.024 0.000 0.941 526 K CB -0.678 31.833 32.500 0.019 0.000 0.719 526 K HN 0.402 nan 8.250 nan 0.000 0.440 527 M N 0.072 119.704 119.600 0.054 0.000 2.106 527 M HA -0.264 4.309 4.480 0.156 0.000 0.259 527 M C 2.208 178.557 176.300 0.081 0.000 1.068 527 M CA 1.744 57.083 55.300 0.065 0.000 1.100 527 M CB -0.293 32.351 32.600 0.074 0.000 1.351 527 M HN 0.109 nan 8.290 nan 0.000 0.404 528 Y N 0.936 121.236 120.300 -0.001 0.000 2.145 528 Y HA -0.282 4.358 4.550 0.150 0.000 0.286 528 Y C 2.312 178.132 175.900 -0.134 0.000 1.145 528 Y CA 2.494 60.596 58.100 0.003 0.000 1.148 528 Y CB -0.481 38.024 38.460 0.076 0.000 0.981 528 Y HN 0.434 nan 8.280 nan 0.000 0.507 529 E N 0.344 120.538 120.200 -0.009 0.000 2.097 529 E HA -0.283 4.160 4.350 0.156 0.000 0.196 529 E C 0.932 177.299 176.600 -0.390 0.000 1.000 529 E CA 1.665 57.961 56.400 -0.174 0.000 0.804 529 E CB -0.337 29.351 29.700 -0.021 0.000 0.740 529 E HN 0.751 nan 8.360 nan 0.000 0.454 530 N N -0.795 117.774 118.700 -0.218 0.000 2.276 530 N HA -0.001 4.832 4.740 0.156 0.000 0.212 530 N C -0.581 174.953 175.510 0.041 0.000 1.127 530 N CA 0.017 53.004 53.050 -0.104 0.000 0.834 530 N CB -0.230 38.269 38.487 0.020 0.000 1.014 530 N HN 0.156 nan 8.380 nan 0.000 0.491 531 F N -1.833 118.107 119.950 -0.017 0.000 3.018 531 F HA -0.180 4.438 4.527 0.151 0.000 0.287 531 F C 1.217 177.163 175.800 0.243 0.000 0.813 531 F CA 0.383 58.423 58.000 0.065 0.000 1.209 531 F CB -1.824 37.200 39.000 0.040 0.000 1.321 531 F HN 0.291 nan 8.300 nan 0.000 0.477 532 G N 0.285 109.212 108.800 0.211 0.000 2.563 532 G HA2 0.723 4.776 3.960 0.156 0.000 0.283 532 G HA3 0.723 4.776 3.960 0.156 0.000 0.283 532 G C -0.056 174.897 174.900 0.088 0.000 1.309 532 G CA -0.199 44.965 45.100 0.106 0.000 1.022 532 G HN 0.509 nan 8.290 nan 0.000 0.501 533 R N -1.642 118.810 120.500 -0.081 0.000 2.709 533 R HA 0.532 4.966 4.340 0.156 0.000 0.270 533 R C -1.686 174.585 176.300 -0.049 0.000 1.038 533 R CA -1.188 54.840 56.100 -0.120 0.000 0.872 533 R CB 1.127 31.087 30.300 -0.566 0.000 1.259 533 R HN 0.609 nan 8.270 nan 0.000 0.473 534 K N 0.218 120.620 120.400 0.003 0.000 2.328 534 K HA 0.520 4.933 4.320 0.156 0.000 0.246 534 K C -0.830 175.672 176.600 -0.163 0.000 0.955 534 K CA -0.895 55.375 56.287 -0.028 0.000 0.817 534 K CB 2.077 34.535 32.500 -0.071 0.000 1.208 534 K HN 0.455 nan 8.250 nan 0.000 0.432 535 S N 1.431 116.860 115.700 -0.452 0.000 2.562 535 S HA 0.168 4.731 4.470 0.156 0.000 0.281 535 S C -0.211 173.635 174.600 -1.257 0.000 1.333 535 S CA -0.591 56.949 58.200 -1.101 0.000 1.052 535 S CB -0.055 62.198 63.200 -1.579 0.000 0.884 535 S HN 0.401 nan 8.310 nan 0.000 0.506 536 L N 3.151 123.740 121.223 -1.057 0.000 2.272 536 L HA 0.419 4.852 4.340 0.156 0.000 0.289 536 L C -0.712 175.722 176.870 -0.727 0.000 1.032 536 L CA -0.483 53.903 54.840 -0.756 0.000 0.810 536 L CB 0.749 42.562 42.059 -0.409 0.000 1.205 536 L HN 0.719 nan 8.230 nan 0.000 0.422 537 W N 4.296 125.475 121.300 -0.202 0.000 2.381 537 W HA 0.376 5.132 4.660 0.160 0.000 0.329 537 W C 0.462 176.924 176.519 -0.094 0.000 1.157 537 W CA -0.661 56.583 57.345 -0.168 0.000 1.240 537 W CB 1.223 30.589 29.460 -0.157 0.000 1.199 537 W HN 0.378 nan 8.180 nan 0.000 0.579 538 L N 1.500 122.843 121.223 0.201 0.000 2.775 538 L HA 0.208 4.641 4.340 0.156 0.000 0.175 538 L C 1.414 178.328 176.870 0.074 0.000 1.110 538 L CA 0.838 55.764 54.840 0.144 0.000 0.862 538 L CB -0.627 41.504 42.059 0.120 0.000 1.381 538 L HN 0.390 nan 8.230 nan 0.000 0.499 539 T N -1.667 112.925 114.554 0.063 0.000 2.855 539 T HA 0.031 4.474 4.350 0.156 0.000 0.314 539 T C 1.083 175.737 174.700 -0.077 0.000 1.077 539 T CA 0.035 62.133 62.100 -0.004 0.000 1.095 539 T CB 0.478 69.354 68.868 0.014 0.000 0.987 539 T HN 0.293 nan 8.240 nan 0.000 0.546 540 K N 0.782 121.118 120.400 -0.106 0.000 2.032 540 K HA -0.221 4.192 4.320 0.156 0.000 0.209 540 K C 2.473 179.012 176.600 -0.101 0.000 1.048 540 K CA 1.908 58.119 56.287 -0.126 0.000 0.927 540 K CB -0.250 32.192 32.500 -0.096 0.000 0.712 540 K HN 0.797 nan 8.250 nan 0.000 0.441 541 Q N 1.006 120.758 119.800 -0.081 0.000 2.084 541 Q HA -0.202 4.232 4.340 0.156 0.000 0.202 541 Q C 1.329 177.251 176.000 -0.130 0.000 0.978 541 Q CA 1.844 57.592 55.803 -0.092 0.000 0.844 541 Q CB 0.110 28.807 28.738 -0.069 0.000 0.898 541 Q HN 0.210 nan 8.270 nan 0.000 0.426 542 D N -0.541 119.787 120.400 -0.120 0.000 2.097 542 D HA -0.134 4.599 4.640 0.156 0.000 0.197 542 D C 1.955 178.075 176.300 -0.300 0.000 0.984 542 D CA 1.239 55.110 54.000 -0.215 0.000 0.826 542 D CB -0.231 40.511 40.800 -0.097 0.000 0.973 542 D HN 0.127 nan 8.370 nan 0.000 0.460 543 V N 0.864 120.683 119.914 -0.157 0.000 2.287 543 V HA -0.243 3.971 4.120 0.156 0.000 0.248 543 V C 2.436 178.454 176.094 -0.128 0.000 1.053 543 V CA 1.843 64.078 62.300 -0.108 0.000 1.027 543 V CB -0.476 31.316 31.823 -0.052 0.000 0.646 543 V HN 0.120 nan 8.190 nan 0.000 0.447 544 E N 0.957 121.080 120.200 -0.128 0.000 2.085 544 E HA -0.199 4.244 4.350 0.156 0.000 0.194 544 E C 2.050 178.547 176.600 -0.171 0.000 0.994 544 E CA 1.780 58.108 56.400 -0.120 0.000 0.801 544 E CB -0.542 29.096 29.700 -0.104 0.000 0.743 544 E HN 0.523 nan 8.360 nan 0.000 0.453 545 A N -0.461 122.209 122.820 -0.250 0.000 2.121 545 A HA -0.118 4.295 4.320 0.156 0.000 0.218 545 A C 1.291 178.521 177.584 -0.590 0.000 1.154 545 A CA 1.344 53.141 52.037 -0.400 0.000 0.679 545 A CB -0.443 18.270 19.000 -0.479 0.000 0.795 545 A HN 0.404 nan 8.150 nan 0.000 0.458 546 H N -1.261 117.586 119.070 -0.371 0.000 2.674 546 H HA 0.173 4.823 4.556 0.157 0.000 0.274 546 H C 0.181 175.430 175.328 -0.131 0.000 1.121 546 H CA -0.266 55.595 56.048 -0.312 0.000 1.132 546 H CB 0.135 29.513 29.762 -0.639 0.000 1.606 546 H HN 0.459 nan 8.280 nan 0.000 0.558 547 K N 2.196 122.567 120.400 -0.049 0.000 2.469 547 K HA -0.075 4.339 4.320 0.156 0.000 0.274 547 K C 1.212 177.822 176.600 0.016 0.000 0.983 547 K CA 0.313 56.595 56.287 -0.009 0.000 0.974 547 K CB 0.931 33.411 32.500 -0.034 0.000 0.913 547 K HN 0.400 nan 8.250 nan 0.000 0.493 548 E N 1.719 121.944 120.200 0.042 0.000 2.367 548 E HA 0.019 4.463 4.350 0.156 0.000 0.204 548 E C -0.632 175.997 176.600 0.048 0.000 0.840 548 E CA -0.024 56.413 56.400 0.061 0.000 1.051 548 E CB 0.473 30.242 29.700 0.114 0.000 1.051 548 E HN 0.603 nan 8.360 nan 0.000 0.509 549 S N -0.599 115.126 115.700 0.041 0.000 2.625 549 S HA 0.449 5.013 4.470 0.156 0.000 0.271 549 S C -1.119 173.495 174.600 0.022 0.000 1.161 549 S CA -0.907 57.312 58.200 0.032 0.000 0.820 549 S CB 2.036 65.261 63.200 0.041 0.000 1.137 549 S HN 0.220 nan 8.310 nan 0.000 0.470 550 Q N 0.027 119.837 119.800 0.017 0.000 2.472 550 Q HA 0.603 5.037 4.340 0.156 0.000 0.281 550 Q C -2.184 173.823 176.000 0.012 0.000 0.997 550 Q CA -0.430 55.380 55.803 0.012 0.000 0.828 550 Q CB 2.178 30.920 28.738 0.006 0.000 1.443 550 Q HN 0.908 nan 8.270 nan 0.000 0.390 551 E N 1.888 122.094 120.200 0.010 0.000 2.354 551 E HA 0.492 4.936 4.350 0.156 0.000 0.283 551 E C -1.982 174.618 176.600 -0.001 0.000 0.938 551 E CA -0.626 55.780 56.400 0.010 0.000 0.777 551 E CB 2.280 31.985 29.700 0.009 0.000 1.222 551 E HN 0.377 nan 8.360 nan 0.000 0.423 552 V N 4.978 124.894 119.914 0.002 0.000 2.495 552 V HA 0.483 4.697 4.120 0.156 0.000 0.298 552 V C -0.221 175.834 176.094 -0.065 0.000 1.031 552 V CA -0.662 61.609 62.300 -0.048 0.000 0.871 552 V CB 1.387 33.194 31.823 -0.027 0.000 0.988 552 V HN 0.624 nan 8.190 nan 0.000 0.432 553 L N 4.269 125.397 121.223 -0.159 0.000 2.334 553 L HA 0.641 5.075 4.340 0.156 0.000 0.273 553 L C -1.004 175.686 176.870 -0.301 0.000 1.013 553 L CA -0.720 54.055 54.840 -0.108 0.000 0.816 553 L CB 1.737 43.766 42.059 -0.050 0.000 1.278 553 L HN 0.665 nan 8.230 nan 0.000 0.431 554 H N 1.345 120.421 119.070 0.010 0.000 2.800 554 H HA 0.620 5.270 4.556 0.156 0.000 0.322 554 H C -1.092 174.242 175.328 0.009 0.000 0.979 554 H CA -0.453 55.601 56.048 0.010 0.000 1.277 554 H CB 1.727 31.494 29.762 0.009 0.000 1.484 554 H HN 0.173 nan 8.280 nan 0.000 0.512 555 V N 2.674 122.635 119.914 0.078 0.000 2.808 555 V HA 0.275 4.489 4.120 0.156 0.000 0.308 555 V C -0.622 175.497 176.094 0.042 0.000 1.099 555 V CA -0.981 61.350 62.300 0.052 0.000 0.920 555 V CB 2.211 34.051 31.823 0.027 0.000 1.014 555 V HN 0.589 nan 8.190 nan 0.000 0.425 556 Q N 3.479 123.301 119.800 0.037 0.000 2.314 556 Q HA 0.510 4.943 4.340 0.156 0.000 0.259 556 Q C -0.038 175.975 176.000 0.021 0.000 0.951 556 Q CA -0.255 55.566 55.803 0.029 0.000 0.909 556 Q CB 1.296 30.051 28.738 0.028 0.000 1.236 556 Q HN 0.729 nan 8.270 nan 0.000 0.444 557 R N 0.000 120.511 120.500 0.018 0.000 2.786 557 R HA 0.000 4.433 4.340 0.156 0.000 0.208 557 R CA 0.000 56.108 56.100 0.014 0.000 0.921 557 R CB 0.000 30.308 30.300 0.014 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535