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 2g7c_1_A DATA FIRST_RESID 13 DATA SEQUENCE GMRTIDGKKY YFNTNTAEAA TGWQTIDGKK YYFNTNTSIA STGYTIINDK DATA SEQUENCE HFYFNTDGIM QIGVFKGPDG FEYFAPANTD ANNIEGQAIR YQNRFLYLHD DATA SEQUENCE NIYYFGNNSK AATGWVTIDG RRYYFEPNTA IGANGYKIID NKNFYFRNGL DATA SEQUENCE PQIGVFKGPN GFEYFAPANT DANNIDGQAI RYQNRFLHLL GNIYYFGNNS DATA SEQUENCE KAVTGWQTIN GNMYYFMPDT AMAAAGGLFE IDGVIYFFGV DGVKA 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 13 G C 0.000 174.997 174.900 0.162 0.000 0.946 13 G CA 0.000 45.159 45.100 0.098 0.000 0.502 14 M N 4.022 123.736 119.600 0.190 0.000 2.044 14 M HA 0.560 5.068 4.480 0.047 0.000 0.333 14 M C -0.253 176.143 176.300 0.161 0.000 1.004 14 M CA -0.713 54.704 55.300 0.194 0.000 0.954 14 M CB 0.719 33.399 32.600 0.133 0.000 1.468 14 M HN 0.369 nan 8.290 nan 0.000 0.414 15 R N 1.892 122.524 120.500 0.220 0.000 2.643 15 R HA 0.536 4.904 4.340 0.047 0.000 0.272 15 R C -0.521 175.919 176.300 0.233 0.000 0.995 15 R CA -0.599 55.635 56.100 0.223 0.000 1.032 15 R CB 2.084 32.550 30.300 0.277 0.000 1.126 15 R HN 0.608 nan 8.270 nan 0.000 0.505 16 T N 1.643 116.311 114.554 0.190 0.000 2.847 16 T HA 0.460 4.838 4.350 0.047 0.000 0.291 16 T C -1.126 173.680 174.700 0.176 0.000 0.998 16 T CA -0.641 61.571 62.100 0.188 0.000 0.967 16 T CB 0.370 69.306 68.868 0.114 0.000 0.954 16 T HN 0.364 nan 8.240 nan 0.000 0.441 17 I N 4.743 125.456 120.570 0.239 0.000 2.509 17 I HA 0.494 4.692 4.170 0.047 0.000 0.293 17 I C 0.132 176.347 176.117 0.163 0.000 1.020 17 I CA -0.182 61.216 61.300 0.163 0.000 1.088 17 I CB 1.650 39.718 38.000 0.113 0.000 1.267 17 I HN 0.860 nan 8.210 nan 0.000 0.430 18 D N 5.588 126.046 120.400 0.097 0.000 2.689 18 D HA -0.201 4.467 4.640 0.047 0.000 0.237 18 D C 1.049 177.393 176.300 0.073 0.000 1.148 18 D CA 1.324 55.369 54.000 0.076 0.000 0.656 18 D CB -0.784 40.062 40.800 0.076 0.000 1.050 18 D HN 1.375 nan 8.370 nan 0.000 0.426 19 G N 0.239 109.076 108.800 0.062 0.000 2.196 19 G HA2 -0.353 3.635 3.960 0.047 0.000 0.268 19 G HA3 -0.353 3.635 3.960 0.047 0.000 0.268 19 G C 0.264 175.176 174.900 0.020 0.000 0.975 19 G CA 1.141 46.263 45.100 0.036 0.000 0.648 19 G HN 0.568 nan 8.290 nan 0.000 0.538 20 K N 0.449 120.882 120.400 0.055 0.000 2.274 20 K HA 0.489 4.837 4.320 0.047 0.000 0.262 20 K C -0.100 176.467 176.600 -0.056 0.000 0.961 20 K CA -0.705 55.555 56.287 -0.044 0.000 0.833 20 K CB 1.672 34.156 32.500 -0.026 0.000 1.102 20 K HN 0.148 nan 8.250 nan 0.000 0.436 21 K N 2.700 122.978 120.400 -0.202 0.000 2.156 21 K HA 0.347 4.696 4.320 0.047 0.000 0.271 21 K C -0.954 175.482 176.600 -0.273 0.000 0.995 21 K CA -0.575 55.664 56.287 -0.081 0.000 0.890 21 K CB 0.783 33.288 32.500 0.009 0.000 1.073 21 K HN 0.377 nan 8.250 nan 0.000 0.454 22 Y N 0.361 120.622 120.300 -0.065 0.000 2.576 22 Y HA 0.291 4.870 4.550 0.048 0.000 0.346 22 Y C -0.944 174.626 175.900 -0.551 0.000 1.018 22 Y CA -1.158 56.707 58.100 -0.393 0.000 1.050 22 Y CB 1.232 39.277 38.460 -0.692 0.000 1.280 22 Y HN 0.443 nan 8.280 nan 0.000 0.474 23 Y N 2.564 122.248 120.300 -1.027 0.000 2.376 23 Y HA 0.561 5.139 4.550 0.048 0.000 0.326 23 Y C -1.860 173.616 175.900 -0.707 0.000 0.970 23 Y CA -2.122 55.473 58.100 -0.842 0.000 1.248 23 Y CB 0.089 37.867 38.460 -1.137 0.000 1.117 23 Y HN 0.449 nan 8.280 nan 0.000 0.476 24 F N 3.711 123.366 119.950 -0.492 0.000 2.394 24 F HA 0.307 4.863 4.527 0.047 0.000 0.340 24 F C 0.969 176.400 175.800 -0.614 0.000 1.105 24 F CA -0.289 57.433 58.000 -0.463 0.000 1.124 24 F CB 0.865 39.702 39.000 -0.271 0.000 1.145 24 F HN 0.481 nan 8.300 nan 0.000 0.505 25 N N 2.734 121.271 118.700 -0.272 0.000 3.254 25 N HA 0.015 4.784 4.740 0.047 0.000 0.308 25 N C 0.558 175.982 175.510 -0.143 0.000 1.281 25 N CA 0.106 52.995 53.050 -0.269 0.000 1.212 25 N CB 0.047 38.420 38.487 -0.190 0.000 1.478 25 N HN 0.766 nan 8.380 nan 0.000 0.548 26 T N 0.559 115.034 114.554 -0.133 0.000 11.002 26 T HA -0.396 3.982 4.350 0.047 0.000 0.378 26 T C 1.317 175.963 174.700 -0.091 0.000 1.487 26 T CA 2.408 64.452 62.100 -0.092 0.000 2.214 26 T CB -0.880 67.945 68.868 -0.073 0.000 2.641 26 T HN 0.575 nan 8.240 nan 0.000 0.842 27 N N 1.059 119.713 118.700 -0.076 0.000 2.289 27 N HA 0.061 4.829 4.740 0.047 0.000 0.184 27 N C 0.882 176.344 175.510 -0.079 0.000 1.016 27 N CA 1.372 54.380 53.050 -0.071 0.000 0.872 27 N CB -0.029 38.426 38.487 -0.054 0.000 0.973 27 N HN 0.573 nan 8.380 nan 0.000 0.433 28 T N -1.060 113.447 114.554 -0.077 0.000 2.902 28 T HA 0.552 4.931 4.350 0.047 0.000 0.283 28 T C 0.399 175.044 174.700 -0.091 0.000 1.009 28 T CA -0.871 61.185 62.100 -0.074 0.000 1.051 28 T CB 1.237 70.073 68.868 -0.054 0.000 0.999 28 T HN 0.102 nan 8.240 nan 0.000 0.474 29 A N 3.481 126.236 122.820 -0.109 0.000 2.346 29 A HA 0.318 4.666 4.320 0.047 0.000 0.242 29 A C 0.344 177.904 177.584 -0.041 0.000 1.323 29 A CA 0.021 51.955 52.037 -0.172 0.000 0.940 29 A CB -0.439 18.453 19.000 -0.180 0.000 0.943 29 A HN 0.777 nan 8.150 nan 0.000 0.501 30 E N -0.053 120.185 120.200 0.062 0.000 2.191 30 E HA 0.608 4.986 4.350 0.047 0.000 0.274 30 E C -0.037 176.668 176.600 0.175 0.000 0.948 30 E CA -0.155 56.312 56.400 0.111 0.000 0.802 30 E CB 1.652 31.355 29.700 0.007 0.000 1.137 30 E HN 0.366 nan 8.360 nan 0.000 0.397 31 A N 1.951 124.779 122.820 0.012 0.000 2.354 31 A HA 0.680 5.029 4.320 0.047 0.000 0.269 31 A C -0.081 177.324 177.584 -0.299 0.000 1.109 31 A CA -0.277 51.522 52.037 -0.397 0.000 0.800 31 A CB 0.590 19.303 19.000 -0.479 0.000 1.045 31 A HN 0.656 nan 8.150 nan 0.000 0.489 32 A N 1.467 124.032 122.820 -0.425 0.000 2.286 32 A HA 0.720 5.068 4.320 0.047 0.000 0.286 32 A C 0.678 178.100 177.584 -0.269 0.000 1.097 32 A CA 0.325 52.186 52.037 -0.292 0.000 0.821 32 A CB 0.151 19.013 19.000 -0.231 0.000 1.076 32 A HN 1.599 nan 8.150 nan 0.000 0.490 33 T N -1.864 112.609 114.554 -0.135 0.000 2.926 33 T HA 0.806 5.185 4.350 0.047 0.000 0.289 33 T C 0.424 175.054 174.700 -0.117 0.000 1.054 33 T CA 0.139 62.165 62.100 -0.125 0.000 1.015 33 T CB 1.152 69.944 68.868 -0.128 0.000 1.167 33 T HN 2.650 nan 8.240 nan 0.000 0.526 34 G N -0.127 108.462 108.800 -0.352 0.000 2.725 34 G HA2 -0.141 3.848 3.960 0.047 0.000 0.220 34 G HA3 -0.141 3.848 3.960 0.047 0.000 0.220 34 G C -0.799 173.949 174.900 -0.254 0.000 1.357 34 G CA -0.500 44.375 45.100 -0.375 0.000 0.866 34 G HN 0.965 nan 8.290 nan 0.000 0.548 35 W N 0.834 122.194 121.300 0.099 0.000 2.210 35 W HA 0.560 5.248 4.660 0.047 0.000 0.330 35 W C 0.666 177.260 176.519 0.126 0.000 1.334 35 W CA 0.151 57.594 57.345 0.163 0.000 1.227 35 W CB 0.771 30.326 29.460 0.160 0.000 1.178 35 W HN 0.453 nan 8.180 nan 0.000 0.560 36 Q N 2.096 122.134 119.800 0.396 0.000 2.289 36 Q HA 0.268 4.637 4.340 0.047 0.000 0.270 36 Q C -0.907 175.234 176.000 0.234 0.000 1.038 36 Q CA -0.652 55.302 55.803 0.251 0.000 0.812 36 Q CB 2.024 30.866 28.738 0.173 0.000 1.300 36 Q HN 0.281 nan 8.270 nan 0.000 0.427 37 T N 3.407 118.053 114.554 0.154 0.000 2.891 37 T HA 0.527 4.905 4.350 0.047 0.000 0.315 37 T C 0.424 175.170 174.700 0.077 0.000 1.054 37 T CA -0.168 62.022 62.100 0.148 0.000 0.958 37 T CB -0.202 68.731 68.868 0.107 0.000 1.008 37 T HN 0.316 nan 8.240 nan 0.000 0.521 38 I N 3.151 123.787 120.570 0.111 0.000 2.330 38 I HA 0.241 4.439 4.170 0.047 0.000 0.286 38 I C -0.073 176.124 176.117 0.132 0.000 1.025 38 I CA -0.491 60.811 61.300 0.004 0.000 1.197 38 I CB 0.821 38.636 38.000 -0.308 0.000 1.358 38 I HN 0.577 nan 8.210 nan 0.000 0.467 39 D N 5.424 125.876 120.400 0.087 0.000 2.775 39 D HA -0.171 4.497 4.640 0.047 0.000 0.235 39 D C 1.126 177.480 176.300 0.089 0.000 1.120 39 D CA 1.239 55.292 54.000 0.088 0.000 0.708 39 D CB -0.849 40.010 40.800 0.098 0.000 1.084 39 D HN 1.125 nan 8.370 nan 0.000 0.434 40 G N -0.861 107.988 108.800 0.081 0.000 2.245 40 G HA2 -0.363 3.626 3.960 0.047 0.000 0.264 40 G HA3 -0.363 3.626 3.960 0.047 0.000 0.264 40 G C 0.396 175.337 174.900 0.069 0.000 0.985 40 G CA 0.920 46.059 45.100 0.064 0.000 0.625 40 G HN 0.353 nan 8.290 nan 0.000 0.536 41 K N 0.709 121.175 120.400 0.110 0.000 2.118 41 K HA 0.566 4.914 4.320 0.047 0.000 0.267 41 K C 0.215 176.893 176.600 0.130 0.000 0.991 41 K CA -0.382 55.948 56.287 0.070 0.000 0.916 41 K CB 1.398 33.930 32.500 0.054 0.000 1.041 41 K HN 0.295 nan 8.250 nan 0.000 0.455 42 K N 2.113 122.530 120.400 0.029 0.000 2.206 42 K HA 0.382 4.731 4.320 0.047 0.000 0.264 42 K C -0.944 175.730 176.600 0.123 0.000 0.967 42 K CA -0.593 55.814 56.287 0.201 0.000 0.844 42 K CB 0.989 33.625 32.500 0.226 0.000 1.099 42 K HN 0.356 nan 8.250 nan 0.000 0.441 43 Y N 0.596 120.986 120.300 0.150 0.000 2.545 43 Y HA 0.314 4.892 4.550 0.048 0.000 0.348 43 Y C -1.000 174.653 175.900 -0.412 0.000 1.002 43 Y CA -1.059 56.912 58.100 -0.215 0.000 1.039 43 Y CB 1.426 39.539 38.460 -0.579 0.000 1.271 43 Y HN 0.446 nan 8.280 nan 0.000 0.467 44 Y N 2.656 122.366 120.300 -0.985 0.000 2.363 44 Y HA 0.539 5.118 4.550 0.047 0.000 0.325 44 Y C -1.859 173.409 175.900 -1.054 0.000 0.984 44 Y CA -1.747 55.647 58.100 -1.176 0.000 1.248 44 Y CB 0.328 37.801 38.460 -1.646 0.000 1.116 44 Y HN 0.478 nan 8.280 nan 0.000 0.470 45 F N 5.203 124.621 119.950 -0.888 0.000 2.413 45 F HA 0.189 4.744 4.527 0.048 0.000 0.359 45 F C 0.933 176.208 175.800 -0.874 0.000 1.122 45 F CA -0.493 57.089 58.000 -0.698 0.000 1.160 45 F CB 0.279 39.008 39.000 -0.451 0.000 1.146 45 F HN 0.531 nan 8.300 nan 0.000 0.514 46 N N 2.146 120.522 118.700 -0.539 0.000 2.217 46 N HA -0.153 4.615 4.740 0.047 0.000 0.268 46 N C 1.357 176.695 175.510 -0.286 0.000 1.290 46 N CA 0.869 53.692 53.050 -0.379 0.000 0.831 46 N CB 0.895 39.266 38.487 -0.192 0.000 1.057 46 N HN 0.821 nan 8.380 nan 0.000 0.481 47 T N 0.605 115.016 114.554 -0.237 0.000 3.051 47 T HA -0.024 4.354 4.350 0.047 0.000 0.269 47 T C 1.044 175.701 174.700 -0.071 0.000 1.127 47 T CA 0.776 62.795 62.100 -0.135 0.000 1.107 47 T CB 0.106 68.938 68.868 -0.059 0.000 0.898 47 T HN 0.440 nan 8.240 nan 0.000 0.517 48 N N 0.714 119.379 118.700 -0.059 0.000 2.205 48 N HA 0.116 4.885 4.740 0.047 0.000 0.201 48 N C 1.394 176.885 175.510 -0.032 0.000 1.128 48 N CA 1.125 54.154 53.050 -0.034 0.000 0.867 48 N CB 0.928 39.404 38.487 -0.018 0.000 0.996 48 N HN 0.784 nan 8.380 nan 0.000 0.503 49 T N -4.406 110.119 114.554 -0.048 0.000 3.092 49 T HA 0.050 4.428 4.350 0.047 0.000 0.273 49 T C 0.764 175.459 174.700 -0.008 0.000 0.898 49 T CA 0.872 62.958 62.100 -0.024 0.000 0.868 49 T CB -0.256 68.589 68.868 -0.038 0.000 1.228 49 T HN 0.024 nan 8.240 nan 0.000 0.555 50 S N 0.754 116.419 115.700 -0.059 0.000 2.981 50 S HA -0.176 4.323 4.470 0.047 0.000 0.274 50 S C 0.111 174.646 174.600 -0.109 0.000 1.297 50 S CA 0.801 58.966 58.200 -0.058 0.000 1.266 50 S CB -2.849 60.351 63.200 -0.000 0.000 1.542 50 S HN 0.807 nan 8.310 nan 0.000 0.674 51 I N 2.542 122.992 120.570 -0.200 0.000 2.441 51 I HA 0.565 4.764 4.170 0.047 0.000 0.287 51 I C 1.099 177.044 176.117 -0.287 0.000 1.049 51 I CA -0.048 61.015 61.300 -0.395 0.000 1.381 51 I CB 1.026 38.831 38.000 -0.324 0.000 1.409 51 I HN 0.499 nan 8.210 nan 0.000 0.523 52 A N 5.248 127.899 122.820 -0.281 0.000 2.520 52 A HA 0.223 4.572 4.320 0.047 0.000 0.245 52 A C 0.433 177.692 177.584 -0.543 0.000 1.072 52 A CA -0.096 51.627 52.037 -0.523 0.000 0.761 52 A CB -0.064 18.692 19.000 -0.406 0.000 1.004 52 A HN 0.736 nan 8.150 nan 0.000 0.499 53 S N 1.170 116.409 115.700 -0.768 0.000 2.562 53 S HA 0.496 4.995 4.470 0.047 0.000 0.281 53 S C 0.569 174.771 174.600 -0.663 0.000 1.333 53 S CA 0.375 58.128 58.200 -0.745 0.000 1.052 53 S CB 0.538 63.085 63.200 -1.088 0.000 0.884 53 S HN 1.083 nan 8.310 nan 0.000 0.506 54 T N -0.727 113.598 114.554 -0.382 0.000 2.933 54 T HA 0.759 5.138 4.350 0.047 0.000 0.305 54 T C 0.159 174.713 174.700 -0.243 0.000 1.092 54 T CA -0.176 61.766 62.100 -0.264 0.000 1.008 54 T CB 1.326 70.071 68.868 -0.206 0.000 1.102 54 T HN 1.286 nan 8.240 nan 0.000 0.469 55 G N 1.441 109.996 108.800 -0.409 0.000 2.642 55 G HA2 -0.161 3.828 3.960 0.047 0.000 0.231 55 G HA3 -0.161 3.828 3.960 0.047 0.000 0.231 55 G C -0.602 174.003 174.900 -0.492 0.000 1.338 55 G CA -0.320 44.438 45.100 -0.571 0.000 0.883 55 G HN 1.433 nan 8.290 nan 0.000 0.570 56 Y N 1.916 122.058 120.300 -0.263 0.000 2.650 56 Y HA 0.446 5.024 4.550 0.047 0.000 0.331 56 Y C 0.791 176.696 175.900 0.009 0.000 1.165 56 Y CA 1.292 59.392 58.100 -0.000 0.000 1.473 56 Y CB 0.400 38.931 38.460 0.119 0.000 1.224 56 Y HN 0.629 nan 8.280 nan 0.000 0.533 57 T N 7.936 122.366 114.554 -0.206 0.000 2.881 57 T HA 0.456 4.834 4.350 0.047 0.000 0.290 57 T C -0.506 174.143 174.700 -0.087 0.000 1.000 57 T CA -0.664 61.392 62.100 -0.074 0.000 0.978 57 T CB 0.843 69.763 68.868 0.085 0.000 0.997 57 T HN 0.473 nan 8.240 nan 0.000 0.443 58 I N 3.941 124.480 120.570 -0.050 0.000 2.325 58 I HA 0.451 4.650 4.170 0.047 0.000 0.291 58 I C -0.427 175.710 176.117 0.033 0.000 1.019 58 I CA -0.523 60.803 61.300 0.044 0.000 1.302 58 I CB 0.740 38.778 38.000 0.065 0.000 1.401 58 I HN 0.474 nan 8.210 nan 0.000 0.485 59 I N 6.367 126.989 120.570 0.086 0.000 2.468 59 I HA 0.254 4.453 4.170 0.047 0.000 0.284 59 I C -0.491 175.665 176.117 0.065 0.000 1.038 59 I CA -0.596 60.651 61.300 -0.088 0.000 1.083 59 I CB 1.404 39.102 38.000 -0.504 0.000 1.223 59 I HN 0.592 nan 8.210 nan 0.000 0.443 60 N N 4.273 123.003 118.700 0.050 0.000 2.758 60 N HA -0.202 4.567 4.740 0.047 0.000 0.248 60 N C -0.417 175.151 175.510 0.097 0.000 1.076 60 N CA 1.039 54.138 53.050 0.082 0.000 0.696 60 N CB -0.995 37.552 38.487 0.100 0.000 0.979 60 N HN 0.764 nan 8.380 nan 0.000 0.550 61 D N -2.541 117.920 120.400 0.101 0.000 3.012 61 D HA -0.205 4.463 4.640 0.047 0.000 0.222 61 D C -0.175 176.175 176.300 0.082 0.000 1.167 61 D CA 1.323 55.382 54.000 0.099 0.000 0.854 61 D CB -0.575 40.261 40.800 0.060 0.000 1.107 61 D HN 0.610 nan 8.370 nan 0.000 0.421 62 K N -0.669 119.821 120.400 0.148 0.000 2.395 62 K HA 0.494 4.842 4.320 0.047 0.000 0.247 62 K C -0.375 176.369 176.600 0.239 0.000 0.973 62 K CA -0.616 55.703 56.287 0.053 0.000 0.828 62 K CB 1.893 34.455 32.500 0.103 0.000 1.272 62 K HN 0.109 nan 8.250 nan 0.000 0.439 63 H N 0.819 119.816 119.070 -0.121 0.000 2.459 63 H HA 0.420 5.004 4.556 0.047 0.000 0.332 63 H C -0.982 174.252 175.328 -0.156 0.000 1.094 63 H CA -0.779 55.202 56.048 -0.111 0.000 1.224 63 H CB 0.914 30.609 29.762 -0.113 0.000 1.449 63 H HN 0.238 nan 8.280 nan 0.000 0.484 64 F N 1.105 121.145 119.950 0.149 0.000 2.629 64 F HA 0.305 4.861 4.527 0.048 0.000 0.316 64 F C -0.927 174.552 175.800 -0.534 0.000 1.081 64 F CA -0.960 57.009 58.000 -0.053 0.000 0.954 64 F CB 1.642 40.547 39.000 -0.159 0.000 1.337 64 F HN 0.444 nan 8.300 nan 0.000 0.474 65 Y N 1.576 121.286 120.300 -0.984 0.000 2.373 65 Y HA 0.666 5.245 4.550 0.048 0.000 0.336 65 Y C -1.817 173.486 175.900 -0.996 0.000 0.979 65 Y CA -1.402 56.068 58.100 -1.050 0.000 1.080 65 Y CB 1.131 38.653 38.460 -1.563 0.000 1.190 65 Y HN 0.410 nan 8.280 nan 0.000 0.446 66 F N 4.439 123.848 119.950 -0.902 0.000 2.508 66 F HA 0.402 4.958 4.527 0.048 0.000 0.325 66 F C 0.092 175.469 175.800 -0.706 0.000 1.090 66 F CA -1.080 56.544 58.000 -0.626 0.000 0.945 66 F CB 1.218 39.932 39.000 -0.477 0.000 1.156 66 F HN 0.598 nan 8.300 nan 0.000 0.463 67 N N -1.096 117.451 118.700 -0.255 0.000 2.322 67 N HA 0.114 4.882 4.740 0.047 0.000 0.270 67 N C 0.793 176.220 175.510 -0.138 0.000 1.286 67 N CA -0.139 52.805 53.050 -0.176 0.000 0.948 67 N CB -0.468 37.968 38.487 -0.086 0.000 1.164 67 N HN 0.615 nan 8.380 nan 0.000 0.551 68 T N -2.722 111.787 114.554 -0.076 0.000 2.897 68 T HA -0.113 4.266 4.350 0.047 0.000 0.271 68 T C 0.162 174.834 174.700 -0.048 0.000 1.084 68 T CA 1.290 63.355 62.100 -0.058 0.000 1.123 68 T CB -0.345 68.512 68.868 -0.018 0.000 0.865 68 T HN 0.525 nan 8.240 nan 0.000 0.496 69 D N 0.700 121.078 120.400 -0.036 0.000 2.340 69 D HA 0.277 4.945 4.640 0.047 0.000 0.217 69 D C 1.663 177.971 176.300 0.014 0.000 1.081 69 D CA 0.562 54.566 54.000 0.007 0.000 0.842 69 D CB 0.190 41.013 40.800 0.038 0.000 0.934 69 D HN 0.539 nan 8.370 nan 0.000 0.511 70 G N 1.506 110.253 108.800 -0.090 0.000 2.179 70 G HA2 -0.295 3.693 3.960 0.047 0.000 0.260 70 G HA3 -0.295 3.693 3.960 0.047 0.000 0.260 70 G C 0.380 175.076 174.900 -0.340 0.000 0.977 70 G CA -0.231 44.766 45.100 -0.173 0.000 0.641 70 G HN 0.378 nan 8.290 nan 0.000 0.533 71 I N 1.498 121.845 120.570 -0.371 0.000 2.416 71 I HA 0.283 4.481 4.170 0.047 0.000 0.288 71 I C 1.211 177.212 176.117 -0.193 0.000 1.051 71 I CA -0.438 60.562 61.300 -0.500 0.000 1.375 71 I CB 1.275 39.065 38.000 -0.351 0.000 1.407 71 I HN 0.283 nan 8.210 nan 0.000 0.516 72 M N 6.454 125.965 119.600 -0.148 0.000 2.252 72 M HA 0.050 4.558 4.480 0.047 0.000 0.348 72 M C -0.456 175.688 176.300 -0.260 0.000 1.334 72 M CA 0.311 55.403 55.300 -0.345 0.000 1.071 72 M CB 0.271 32.776 32.600 -0.159 0.000 1.763 72 M HN 0.518 nan 8.290 nan 0.000 0.452 73 Q N 4.240 123.841 119.800 -0.332 0.000 2.257 73 Q HA 0.528 4.897 4.340 0.047 0.000 0.262 73 Q C -1.269 174.739 176.000 0.014 0.000 0.997 73 Q CA -0.624 55.081 55.803 -0.162 0.000 0.873 73 Q CB 2.137 30.658 28.738 -0.361 0.000 1.312 73 Q HN 0.673 nan 8.270 nan 0.000 0.450 74 I N 0.802 121.477 120.570 0.176 0.000 2.382 74 I HA 0.689 4.887 4.170 0.047 0.000 0.286 74 I C 0.472 176.808 176.117 0.366 0.000 1.002 74 I CA 0.249 61.683 61.300 0.224 0.000 1.135 74 I CB 1.538 39.601 38.000 0.104 0.000 1.288 74 I HN 0.752 nan 8.210 nan 0.000 0.448 75 G N 4.126 113.182 108.800 0.427 0.000 2.368 75 G HA2 0.288 4.277 3.960 0.047 0.000 0.269 75 G HA3 0.288 4.277 3.960 0.047 0.000 0.269 75 G C -1.850 173.052 174.900 0.004 0.000 1.291 75 G CA -0.733 44.456 45.100 0.148 0.000 0.903 75 G HN 0.236 nan 8.290 nan 0.000 0.483 76 V N 1.160 120.711 119.914 -0.605 0.000 2.328 76 V HA 0.723 4.872 4.120 0.047 0.000 0.278 76 V C -0.940 174.751 176.094 -0.671 0.000 1.021 76 V CA -0.220 61.800 62.300 -0.467 0.000 0.838 76 V CB 0.170 31.482 31.823 -0.851 0.000 0.999 76 V HN 0.509 nan 8.190 nan 0.000 0.447 77 F N 2.379 122.459 119.950 0.216 0.000 2.576 77 F HA 0.526 5.081 4.527 0.048 0.000 0.313 77 F C 0.188 175.933 175.800 -0.092 0.000 1.078 77 F CA -1.052 56.878 58.000 -0.116 0.000 0.921 77 F CB 1.969 40.322 39.000 -1.077 0.000 1.232 77 F HN 0.233 nan 8.300 nan 0.000 0.459 78 K N 1.156 121.356 120.400 -0.334 0.000 2.298 78 K HA 0.605 4.953 4.320 0.047 0.000 0.280 78 K C 0.016 176.469 176.600 -0.244 0.000 1.032 78 K CA -0.061 55.791 56.287 -0.724 0.000 0.958 78 K CB 0.665 32.468 32.500 -1.161 0.000 0.978 78 K HN 0.910 nan 8.250 nan 0.000 0.472 79 G N 2.592 111.193 108.800 -0.331 0.000 3.042 79 G HA2 0.328 4.316 3.960 0.047 0.000 0.278 79 G HA3 0.328 4.316 3.960 0.047 0.000 0.278 79 G C -2.015 172.542 174.900 -0.572 0.000 1.371 79 G CA -1.009 43.689 45.100 -0.669 0.000 1.009 79 G HN 0.468 nan 8.290 nan 0.000 0.523 80 P HA -0.027 nan 4.420 nan 0.000 0.220 80 P C 0.136 177.290 177.300 -0.244 0.000 1.148 80 P CA 1.061 63.955 63.100 -0.344 0.000 0.803 80 P CB 0.409 31.937 31.700 -0.286 0.000 0.782 81 D N -0.414 119.832 120.400 -0.256 0.000 2.388 81 D HA 0.305 4.974 4.640 0.047 0.000 0.221 81 D C 1.273 177.510 176.300 -0.105 0.000 1.133 81 D CA 0.501 54.423 54.000 -0.131 0.000 0.831 81 D CB 0.800 41.559 40.800 -0.067 0.000 0.962 81 D HN 0.209 nan 8.370 nan 0.000 0.502 82 G N 0.559 109.260 108.800 -0.164 0.000 2.422 82 G HA2 -0.156 3.832 3.960 0.047 0.000 0.607 82 G HA3 -0.156 3.832 3.960 0.047 0.000 0.607 82 G C -1.054 173.759 174.900 -0.144 0.000 1.270 82 G CA -1.155 43.872 45.100 -0.121 0.000 0.992 82 G HN 0.054 nan 8.290 nan 0.000 0.499 83 F N 2.168 122.060 119.950 -0.097 0.000 2.438 83 F HA 0.497 5.052 4.527 0.048 0.000 0.356 83 F C 1.189 176.981 175.800 -0.012 0.000 1.099 83 F CA 0.208 58.163 58.000 -0.075 0.000 1.185 83 F CB 1.131 40.010 39.000 -0.201 0.000 1.115 83 F HN 0.422 nan 8.300 nan 0.000 0.526 84 E N 1.616 121.963 120.200 0.244 0.000 2.249 84 E HA 0.200 4.579 4.350 0.047 0.000 0.263 84 E C -1.576 175.044 176.600 0.035 0.000 0.950 84 E CA -1.091 55.371 56.400 0.103 0.000 0.827 84 E CB 1.890 31.502 29.700 -0.147 0.000 1.220 84 E HN 0.431 nan 8.360 nan 0.000 0.411 85 Y N 1.880 121.981 120.300 -0.332 0.000 2.434 85 Y HA 0.284 4.862 4.550 0.048 0.000 0.341 85 Y C -1.472 174.081 175.900 -0.578 0.000 0.965 85 Y CA -1.749 56.072 58.100 -0.465 0.000 1.205 85 Y CB -0.197 37.730 38.460 -0.888 0.000 1.121 85 Y HN 0.354 nan 8.280 nan 0.000 0.507 86 F N 5.524 125.435 119.950 -0.066 0.000 2.368 86 F HA 0.606 5.161 4.527 0.047 0.000 0.362 86 F C 0.605 176.139 175.800 -0.444 0.000 1.137 86 F CA -0.332 57.527 58.000 -0.234 0.000 1.161 86 F CB 0.206 39.202 39.000 -0.008 0.000 1.265 86 F HN 0.608 nan 8.300 nan 0.000 0.530 87 A N 4.951 127.341 122.820 -0.717 0.000 2.281 87 A HA 0.828 5.177 4.320 0.047 0.000 0.329 87 A C -2.596 174.774 177.584 -0.356 0.000 1.122 87 A CA -2.084 49.479 52.037 -0.790 0.000 0.850 87 A CB 0.694 18.906 19.000 -1.314 0.000 1.207 87 A HN 0.378 nan 8.150 nan 0.000 0.495 88 P HA 0.291 nan 4.420 nan 0.000 0.270 88 P C -0.130 177.084 177.300 -0.144 0.000 1.223 88 P CA 0.223 63.246 63.100 -0.128 0.000 0.785 88 P CB 0.490 32.150 31.700 -0.067 0.000 0.923 89 A N 2.473 125.229 122.820 -0.107 0.000 2.547 89 A HA 0.016 4.364 4.320 0.047 0.000 0.233 89 A C 0.694 178.224 177.584 -0.090 0.000 1.067 89 A CA 0.196 52.171 52.037 -0.103 0.000 0.763 89 A CB -0.912 18.039 19.000 -0.080 0.000 1.007 89 A HN 0.770 nan 8.150 nan 0.000 0.506 90 N N 0.494 119.140 118.700 -0.090 0.000 2.740 90 N HA -0.144 4.624 4.740 0.047 0.000 0.248 90 N C 0.577 176.047 175.510 -0.066 0.000 1.062 90 N CA 1.357 54.365 53.050 -0.070 0.000 0.704 90 N CB -1.441 37.017 38.487 -0.048 0.000 0.968 90 N HN 0.760 nan 8.380 nan 0.000 0.547 91 T N -1.200 113.296 114.554 -0.097 0.000 3.039 91 T HA 0.015 4.393 4.350 0.047 0.000 0.250 91 T C 0.345 175.014 174.700 -0.051 0.000 1.052 91 T CA 0.727 62.781 62.100 -0.077 0.000 1.125 91 T CB 0.451 69.226 68.868 -0.156 0.000 0.908 91 T HN 0.424 nan 8.240 nan 0.000 0.473 92 D N -0.675 119.675 120.400 -0.083 0.000 2.861 92 D HA 0.484 5.152 4.640 0.047 0.000 0.216 92 D C -0.506 175.744 176.300 -0.082 0.000 1.323 92 D CA 0.081 54.040 54.000 -0.068 0.000 0.917 92 D CB 0.898 41.657 40.800 -0.068 0.000 1.582 92 D HN 0.187 nan 8.370 nan 0.000 0.576 93 A N 3.819 126.601 122.820 -0.064 0.000 2.560 93 A HA -0.294 4.055 4.320 0.047 0.000 0.299 93 A C 0.465 178.008 177.584 -0.068 0.000 1.484 93 A CA 1.084 53.084 52.037 -0.062 0.000 0.749 93 A CB -2.338 16.621 19.000 -0.068 0.000 1.072 93 A HN 0.973 nan 8.150 nan 0.000 0.426 94 N N -0.716 117.946 118.700 -0.064 0.000 2.689 94 N HA -0.230 4.539 4.740 0.047 0.000 0.263 94 N C 0.062 175.523 175.510 -0.082 0.000 0.987 94 N CA 1.237 54.248 53.050 -0.065 0.000 0.782 94 N CB -1.270 37.187 38.487 -0.051 0.000 0.903 94 N HN 1.116 nan 8.380 nan 0.000 0.547 95 N N 0.628 119.263 118.700 -0.109 0.000 2.482 95 N HA 0.153 4.921 4.740 0.047 0.000 0.260 95 N C 0.510 175.943 175.510 -0.128 0.000 1.236 95 N CA -0.449 52.519 53.050 -0.137 0.000 0.938 95 N CB 1.251 39.621 38.487 -0.195 0.000 1.128 95 N HN 0.490 nan 8.380 nan 0.000 0.448 96 I N -2.889 117.609 120.570 -0.120 0.000 2.662 96 I HA 0.230 4.428 4.170 0.047 0.000 0.291 96 I C 0.589 176.637 176.117 -0.115 0.000 1.046 96 I CA -0.787 60.455 61.300 -0.097 0.000 1.361 96 I CB 0.574 38.546 38.000 -0.048 0.000 1.429 96 I HN 0.437 nan 8.210 nan 0.000 0.558 97 E N 3.116 123.256 120.200 -0.100 0.000 2.529 97 E HA 0.029 4.407 4.350 0.047 0.000 0.259 97 E C 1.126 177.705 176.600 -0.035 0.000 0.966 97 E CA 1.536 57.882 56.400 -0.090 0.000 0.937 97 E CB 0.530 30.179 29.700 -0.085 0.000 0.923 97 E HN 1.045 nan 8.360 nan 0.000 0.468 98 G N 3.416 112.175 108.800 -0.069 0.000 2.234 98 G HA2 -0.343 3.645 3.960 0.047 0.000 0.260 98 G HA3 -0.343 3.645 3.960 0.047 0.000 0.260 98 G C 0.392 175.167 174.900 -0.208 0.000 0.987 98 G CA 0.635 45.730 45.100 -0.007 0.000 0.625 98 G HN 0.596 nan 8.290 nan 0.000 0.532 99 Q N 0.949 120.449 119.800 -0.499 0.000 2.373 99 Q HA 0.594 4.963 4.340 0.047 0.000 0.255 99 Q C 0.577 176.245 176.000 -0.554 0.000 0.980 99 Q CA 0.175 55.467 55.803 -0.852 0.000 0.882 99 Q CB 0.797 29.151 28.738 -0.642 0.000 1.249 99 Q HN 0.948 nan 8.270 nan 0.000 0.438 100 A N 4.836 127.297 122.820 -0.599 0.000 2.401 100 A HA 0.481 4.829 4.320 0.047 0.000 0.259 100 A C 0.000 177.269 177.584 -0.526 0.000 1.103 100 A CA -0.496 51.096 52.037 -0.742 0.000 0.789 100 A CB -0.028 18.516 19.000 -0.761 0.000 1.035 100 A HN 0.756 nan 8.150 nan 0.000 0.491 101 I N -0.614 119.668 120.570 -0.479 0.000 3.067 101 I HA 0.633 4.831 4.170 0.047 0.000 0.312 101 I C 0.181 176.169 176.117 -0.215 0.000 1.073 101 I CA -1.249 59.849 61.300 -0.336 0.000 1.016 101 I CB 1.658 39.456 38.000 -0.336 0.000 1.227 101 I HN 0.649 nan 8.210 nan 0.000 0.456 102 R N 2.145 122.556 120.500 -0.149 0.000 2.401 102 R HA 0.219 4.588 4.340 0.047 0.000 0.299 102 R C -2.056 174.225 176.300 -0.032 0.000 1.064 102 R CA 0.003 56.048 56.100 -0.092 0.000 1.000 102 R CB 0.344 30.588 30.300 -0.093 0.000 0.973 102 R HN 0.771 nan 8.270 nan 0.000 0.438 103 Y N 3.521 123.693 120.300 -0.214 0.000 2.325 103 Y HA 0.186 4.764 4.550 0.047 0.000 0.336 103 Y C -1.335 174.432 175.900 -0.222 0.000 1.130 103 Y CA -0.506 57.429 58.100 -0.275 0.000 1.264 103 Y CB 1.287 39.450 38.460 -0.495 0.000 1.128 103 Y HN 0.590 nan 8.280 nan 0.000 0.469 104 Q N 3.363 122.962 119.800 -0.336 0.000 2.309 104 Q HA 0.375 4.743 4.340 0.047 0.000 0.264 104 Q C -0.416 175.380 176.000 -0.340 0.000 1.008 104 Q CA -1.206 54.443 55.803 -0.257 0.000 0.853 104 Q CB 1.455 30.093 28.738 -0.166 0.000 1.314 104 Q HN 0.762 nan 8.270 nan 0.000 0.448 105 N N 1.718 120.230 118.700 -0.314 0.000 2.689 105 N HA -0.283 4.486 4.740 0.047 0.000 0.263 105 N C -1.143 174.144 175.510 -0.372 0.000 0.987 105 N CA 0.913 53.778 53.050 -0.308 0.000 0.782 105 N CB -1.123 37.304 38.487 -0.100 0.000 0.903 105 N HN 0.581 nan 8.380 nan 0.000 0.547 106 R N -1.738 118.336 120.500 -0.710 0.000 2.712 106 R HA 0.549 4.917 4.340 0.047 0.000 0.272 106 R C -1.515 174.494 176.300 -0.484 0.000 1.032 106 R CA -0.984 54.849 56.100 -0.445 0.000 0.874 106 R CB 0.577 30.668 30.300 -0.348 0.000 1.256 106 R HN -0.107 nan 8.270 nan 0.000 0.468 107 F N 0.690 120.629 119.950 -0.019 0.000 2.380 107 F HA 0.537 5.093 4.527 0.048 0.000 0.325 107 F C 0.049 175.798 175.800 -0.085 0.000 1.136 107 F CA -0.467 57.495 58.000 -0.062 0.000 1.171 107 F CB 1.152 40.046 39.000 -0.176 0.000 1.230 107 F HN 0.375 nan 8.300 nan 0.000 0.554 108 L N 2.556 123.775 121.223 -0.007 0.000 2.438 108 L HA 0.471 4.839 4.340 0.047 0.000 0.270 108 L C -1.967 174.774 176.870 -0.214 0.000 0.972 108 L CA -0.745 54.030 54.840 -0.108 0.000 0.831 108 L CB 1.090 42.974 42.059 -0.291 0.000 1.273 108 L HN 0.404 nan 8.230 nan 0.000 0.405 109 Y N 6.035 126.418 120.300 0.139 0.000 2.356 109 Y HA 0.508 5.086 4.550 0.047 0.000 0.334 109 Y C -0.302 175.667 175.900 0.115 0.000 0.958 109 Y CA -0.862 57.311 58.100 0.121 0.000 1.196 109 Y CB 1.391 39.892 38.460 0.069 0.000 1.137 109 Y HN 0.304 nan 8.280 nan 0.000 0.485 110 L N 5.321 126.705 121.223 0.268 0.000 2.504 110 L HA 0.248 4.616 4.340 0.047 0.000 0.249 110 L C -0.532 176.511 176.870 0.289 0.000 1.120 110 L CA -0.488 54.501 54.840 0.248 0.000 0.997 110 L CB -1.295 40.894 42.059 0.217 0.000 1.349 110 L HN 0.788 nan 8.230 nan 0.000 0.439 111 H N 2.215 121.358 119.070 0.122 0.000 2.814 111 H HA -0.218 4.367 4.556 0.048 0.000 0.281 111 H C 1.163 176.533 175.328 0.069 0.000 0.789 111 H CA 1.235 57.333 56.048 0.084 0.000 0.895 111 H CB -0.312 29.488 29.762 0.063 0.000 1.522 111 H HN 0.881 nan 8.280 nan 0.000 0.294 112 D N -0.883 119.549 120.400 0.054 0.000 2.955 112 D HA -0.275 4.394 4.640 0.047 0.000 0.205 112 D C -0.258 176.060 176.300 0.030 0.000 1.104 112 D CA 1.848 55.868 54.000 0.035 0.000 1.005 112 D CB -0.908 39.902 40.800 0.017 0.000 1.123 112 D HN 0.554 nan 8.370 nan 0.000 0.407 113 N N 0.327 119.052 118.700 0.041 0.000 2.438 113 N HA 0.546 5.314 4.740 0.047 0.000 0.282 113 N C -0.223 175.225 175.510 -0.104 0.000 1.037 113 N CA -0.304 52.690 53.050 -0.095 0.000 0.942 113 N CB 0.997 39.423 38.487 -0.102 0.000 1.136 113 N HN 0.347 nan 8.380 nan 0.000 0.481 114 I N 2.652 123.086 120.570 -0.227 0.000 2.433 114 I HA 0.370 4.569 4.170 0.047 0.000 0.292 114 I C -0.872 175.121 176.117 -0.206 0.000 1.001 114 I CA -0.731 60.507 61.300 -0.103 0.000 1.119 114 I CB 0.996 39.046 38.000 0.083 0.000 1.289 114 I HN 0.330 nan 8.210 nan 0.000 0.438 115 Y N 4.469 124.784 120.300 0.025 0.000 2.602 115 Y HA 0.517 5.095 4.550 0.048 0.000 0.342 115 Y C -0.945 174.828 175.900 -0.212 0.000 1.029 115 Y CA -0.957 57.037 58.100 -0.177 0.000 1.080 115 Y CB 1.871 40.156 38.460 -0.292 0.000 1.284 115 Y HN 0.383 nan 8.280 nan 0.000 0.485 116 Y N 1.498 121.371 120.300 -0.712 0.000 2.373 116 Y HA 0.610 5.189 4.550 0.048 0.000 0.336 116 Y C -2.051 173.442 175.900 -0.677 0.000 0.979 116 Y CA -1.804 55.849 58.100 -0.744 0.000 1.080 116 Y CB 0.801 38.611 38.460 -1.084 0.000 1.190 116 Y HN 0.487 nan 8.280 nan 0.000 0.446 117 F N 4.421 123.695 119.950 -1.127 0.000 2.420 117 F HA 0.622 5.178 4.527 0.047 0.000 0.342 117 F C 1.000 176.294 175.800 -0.842 0.000 1.113 117 F CA -0.198 57.369 58.000 -0.722 0.000 1.059 117 F CB 1.480 40.296 39.000 -0.307 0.000 1.128 117 F HN 0.678 nan 8.300 nan 0.000 0.475 118 G N 1.676 110.276 108.800 -0.335 0.000 2.516 118 G HA2 -0.044 3.945 3.960 0.047 0.000 0.276 118 G HA3 -0.044 3.945 3.960 0.047 0.000 0.276 118 G C 0.865 175.695 174.900 -0.118 0.000 1.390 118 G CA -0.422 44.572 45.100 -0.176 0.000 1.050 118 G HN 0.717 nan 8.290 nan 0.000 0.519 119 N N 0.095 118.756 118.700 -0.064 0.000 2.381 119 N HA -0.134 4.635 4.740 0.047 0.000 0.182 119 N C 1.299 176.785 175.510 -0.040 0.000 1.025 119 N CA 1.196 54.213 53.050 -0.054 0.000 0.888 119 N CB -0.068 38.400 38.487 -0.033 0.000 0.965 119 N HN 0.493 nan 8.380 nan 0.000 0.438 120 N N -0.117 118.567 118.700 -0.027 0.000 2.370 120 N HA 0.021 4.790 4.740 0.047 0.000 0.198 120 N C -0.160 175.362 175.510 0.019 0.000 1.156 120 N CA 0.125 53.170 53.050 -0.008 0.000 0.839 120 N CB 0.121 38.603 38.487 -0.007 0.000 0.989 120 N HN -0.151 nan 8.380 nan 0.000 0.468 121 S N -1.146 114.575 115.700 0.036 0.000 3.476 121 S HA -0.148 4.350 4.470 0.047 0.000 0.309 121 S C -0.400 174.367 174.600 0.278 0.000 1.222 121 S CA 0.749 59.027 58.200 0.130 0.000 0.922 121 S CB -0.966 62.260 63.200 0.043 0.000 1.023 121 S HN 0.504 nan 8.310 nan 0.000 0.591 122 K N 0.752 121.234 120.400 0.138 0.000 2.203 122 K HA 0.756 5.105 4.320 0.047 0.000 0.251 122 K C 0.168 176.559 176.600 -0.349 0.000 0.944 122 K CA -0.273 56.025 56.287 0.019 0.000 0.829 122 K CB 1.575 34.066 32.500 -0.016 0.000 1.125 122 K HN 0.226 nan 8.250 nan 0.000 0.430 123 A N 1.465 123.828 122.820 -0.762 0.000 2.440 123 A HA 0.498 4.847 4.320 0.047 0.000 0.251 123 A C 0.183 177.379 177.584 -0.648 0.000 1.089 123 A CA -0.244 51.073 52.037 -1.200 0.000 0.779 123 A CB 0.125 18.333 19.000 -1.319 0.000 1.022 123 A HN 0.750 nan 8.150 nan 0.000 0.492 124 A N 2.300 124.716 122.820 -0.672 0.000 2.407 124 A HA 0.606 4.954 4.320 0.047 0.000 0.248 124 A C 0.737 178.047 177.584 -0.457 0.000 1.082 124 A CA 0.545 52.310 52.037 -0.453 0.000 0.785 124 A CB -0.122 18.649 19.000 -0.381 0.000 1.020 124 A HN 1.688 nan 8.150 nan 0.000 0.489 125 T N -1.140 113.260 114.554 -0.257 0.000 2.896 125 T HA 0.781 5.160 4.350 0.047 0.000 0.297 125 T C 0.360 174.918 174.700 -0.236 0.000 1.108 125 T CA 0.191 62.137 62.100 -0.256 0.000 1.004 125 T CB 1.201 69.953 68.868 -0.193 0.000 1.159 125 T HN 2.640 nan 8.240 nan 0.000 0.499 126 G N 0.523 109.023 108.800 -0.500 0.000 2.642 126 G HA2 -0.162 3.826 3.960 0.047 0.000 0.231 126 G HA3 -0.162 3.826 3.960 0.047 0.000 0.231 126 G C -0.804 173.865 174.900 -0.385 0.000 1.338 126 G CA -0.366 44.412 45.100 -0.537 0.000 0.883 126 G HN 0.984 nan 8.290 nan 0.000 0.570 127 W N 0.250 121.589 121.300 0.064 0.000 2.266 127 W HA 0.503 5.191 4.660 0.046 0.000 0.317 127 W C 0.797 177.365 176.519 0.081 0.000 1.310 127 W CA 0.243 57.670 57.345 0.138 0.000 1.207 127 W CB 1.211 30.755 29.460 0.140 0.000 1.199 127 W HN 0.875 nan 8.180 nan 0.000 0.544 128 V N -0.111 120.029 119.914 0.377 0.000 3.147 128 V HA 0.697 4.845 4.120 0.047 0.000 0.306 128 V C -0.620 175.608 176.094 0.224 0.000 1.209 128 V CA -1.067 61.366 62.300 0.222 0.000 1.023 128 V CB 1.785 33.683 31.823 0.125 0.000 1.059 128 V HN 0.332 nan 8.190 nan 0.000 0.435 129 T N 3.640 118.265 114.554 0.117 0.000 2.779 129 T HA 0.781 5.159 4.350 0.047 0.000 0.280 129 T C -0.496 174.214 174.700 0.017 0.000 0.987 129 T CA -0.028 62.142 62.100 0.116 0.000 0.966 129 T CB 0.763 69.673 68.868 0.069 0.000 0.933 129 T HN 0.648 nan 8.240 nan 0.000 0.442 130 I N 2.739 123.345 120.570 0.060 0.000 2.468 130 I HA 0.275 4.473 4.170 0.047 0.000 0.285 130 I C -0.318 175.848 176.117 0.081 0.000 1.039 130 I CA -0.659 60.571 61.300 -0.118 0.000 1.074 130 I CB 1.706 39.404 38.000 -0.504 0.000 1.228 130 I HN 0.562 nan 8.210 nan 0.000 0.436 131 D N 5.350 125.776 120.400 0.043 0.000 2.723 131 D HA -0.191 4.478 4.640 0.047 0.000 0.236 131 D C 1.144 177.505 176.300 0.101 0.000 1.138 131 D CA 1.726 55.778 54.000 0.088 0.000 0.676 131 D CB -0.679 40.203 40.800 0.136 0.000 1.069 131 D HN 1.181 nan 8.370 nan 0.000 0.430 132 G N -0.425 108.424 108.800 0.082 0.000 2.179 132 G HA2 -0.360 3.628 3.960 0.047 0.000 0.260 132 G HA3 -0.360 3.628 3.960 0.047 0.000 0.260 132 G C 0.300 175.249 174.900 0.081 0.000 0.977 132 G CA 0.565 45.706 45.100 0.069 0.000 0.641 132 G HN 0.530 nan 8.290 nan 0.000 0.533 133 R N -0.278 120.309 120.500 0.144 0.000 2.637 133 R HA 0.618 4.986 4.340 0.047 0.000 0.291 133 R C 0.173 176.576 176.300 0.170 0.000 0.963 133 R CA -0.967 55.199 56.100 0.111 0.000 0.901 133 R CB 1.635 31.984 30.300 0.081 0.000 1.160 133 R HN 0.222 nan 8.270 nan 0.000 0.457 134 R N 2.658 123.187 120.500 0.049 0.000 2.265 134 R HA 0.227 4.595 4.340 0.047 0.000 0.314 134 R C -1.168 175.194 176.300 0.103 0.000 1.053 134 R CA -0.001 56.182 56.100 0.138 0.000 0.931 134 R CB 0.502 30.838 30.300 0.059 0.000 1.024 134 R HN 0.540 nan 8.270 nan 0.000 0.457 135 Y N 2.721 123.136 120.300 0.192 0.000 2.602 135 Y HA 0.360 4.940 4.550 0.049 0.000 0.342 135 Y C -1.094 174.820 175.900 0.023 0.000 1.029 135 Y CA -0.831 57.295 58.100 0.044 0.000 1.080 135 Y CB 1.737 40.127 38.460 -0.116 0.000 1.284 135 Y HN 0.508 nan 8.280 nan 0.000 0.485 136 Y N 1.800 121.873 120.300 -0.379 0.000 2.346 136 Y HA 0.611 5.189 4.550 0.048 0.000 0.332 136 Y C -2.078 173.259 175.900 -0.938 0.000 0.985 136 Y CA -1.639 56.006 58.100 -0.759 0.000 1.112 136 Y CB 0.789 38.454 38.460 -1.325 0.000 1.170 136 Y HN 0.464 nan 8.280 nan 0.000 0.447 137 F N 4.249 123.616 119.950 -0.972 0.000 2.458 137 F HA 0.362 4.918 4.527 0.048 0.000 0.336 137 F C 0.216 175.425 175.800 -0.985 0.000 1.114 137 F CA -1.004 56.539 58.000 -0.762 0.000 0.987 137 F CB 1.233 39.913 39.000 -0.534 0.000 1.130 137 F HN 0.356 nan 8.300 nan 0.000 0.458 138 E N 4.568 124.454 120.200 -0.523 0.000 2.493 138 E HA -0.009 4.369 4.350 0.047 0.000 0.255 138 E C -1.738 174.665 176.600 -0.327 0.000 0.999 138 E CA -1.039 55.134 56.400 -0.378 0.000 0.934 138 E CB 0.663 30.223 29.700 -0.233 0.000 0.940 138 E HN 0.359 nan 8.360 nan 0.000 0.473 139 P HA -0.134 nan 4.420 nan 0.000 0.218 139 P C 0.668 177.980 177.300 0.019 0.000 1.148 139 P CA 1.310 64.340 63.100 -0.117 0.000 0.822 139 P CB 0.268 31.940 31.700 -0.048 0.000 0.784 140 N N -1.869 116.840 118.700 0.015 0.000 2.396 140 N HA -0.059 4.709 4.740 0.047 0.000 0.180 140 N C 1.140 176.757 175.510 0.179 0.000 1.028 140 N CA 1.511 54.631 53.050 0.116 0.000 0.893 140 N CB -0.016 38.508 38.487 0.061 0.000 0.967 140 N HN 0.287 nan 8.380 nan 0.000 0.440 141 T N -4.803 109.711 114.554 -0.066 0.000 2.993 141 T HA 0.509 4.887 4.350 0.047 0.000 0.260 141 T C 0.918 175.248 174.700 -0.618 0.000 0.939 141 T CA 0.355 62.355 62.100 -0.167 0.000 0.886 141 T CB 0.722 69.533 68.868 -0.094 0.000 1.209 141 T HN 0.070 nan 8.240 nan 0.000 0.518 142 A N 0.947 123.330 122.820 -0.728 0.000 3.201 142 A HA -0.109 4.239 4.320 0.047 0.000 0.260 142 A C 0.232 177.602 177.584 -0.356 0.000 1.222 142 A CA 0.882 52.500 52.037 -0.699 0.000 1.124 142 A CB -2.696 15.626 19.000 -1.130 0.000 1.155 142 A HN 0.705 nan 8.150 nan 0.000 0.924 143 I N 0.833 121.173 120.570 -0.383 0.000 2.428 143 I HA 0.443 4.642 4.170 0.047 0.000 0.289 143 I C 1.410 177.350 176.117 -0.295 0.000 1.019 143 I CA 0.248 61.248 61.300 -0.500 0.000 1.351 143 I CB 1.256 38.990 38.000 -0.443 0.000 1.412 143 I HN 0.427 nan 8.210 nan 0.000 0.513 144 G N 4.756 113.413 108.800 -0.239 0.000 2.305 144 G HA2 0.321 4.309 3.960 0.047 0.000 0.243 144 G HA3 0.321 4.309 3.960 0.047 0.000 0.243 144 G C 0.272 174.907 174.900 -0.442 0.000 1.288 144 G CA -0.383 44.438 45.100 -0.466 0.000 0.901 144 G HN 0.843 nan 8.290 nan 0.000 0.516 145 A N 3.028 125.482 122.820 -0.609 0.000 2.466 145 A HA 0.473 4.821 4.320 0.047 0.000 0.238 145 A C 0.536 177.879 177.584 -0.401 0.000 1.074 145 A CA -0.161 51.501 52.037 -0.625 0.000 0.774 145 A CB 0.315 18.572 19.000 -1.238 0.000 1.015 145 A HN 0.710 nan 8.150 nan 0.000 0.498 146 N N -0.339 118.189 118.700 -0.287 0.000 2.287 146 N HA 0.572 5.340 4.740 0.047 0.000 0.289 146 N C 0.084 175.440 175.510 -0.256 0.000 1.066 146 N CA 0.767 53.696 53.050 -0.203 0.000 0.841 146 N CB 2.075 40.462 38.487 -0.166 0.000 1.599 146 N HN 1.542 nan 8.380 nan 0.000 0.476 147 G N 0.871 109.392 108.800 -0.465 0.000 2.681 147 G HA2 -0.292 3.697 3.960 0.047 0.000 0.220 147 G HA3 -0.292 3.697 3.960 0.047 0.000 0.220 147 G C -0.789 173.687 174.900 -0.707 0.000 1.353 147 G CA -0.611 44.010 45.100 -0.798 0.000 0.872 147 G HN 0.548 nan 8.290 nan 0.000 0.557 148 Y N 1.989 121.942 120.300 -0.579 0.000 2.526 148 Y HA 0.512 5.090 4.550 0.046 0.000 0.330 148 Y C 0.596 176.485 175.900 -0.018 0.000 1.156 148 Y CA 0.650 58.658 58.100 -0.154 0.000 1.419 148 Y CB 0.561 39.062 38.460 0.068 0.000 1.250 148 Y HN 0.455 nan 8.280 nan 0.000 0.540 149 K N 7.380 127.616 120.400 -0.272 0.000 2.525 149 K HA 0.415 4.763 4.320 0.047 0.000 0.254 149 K C -1.487 175.012 176.600 -0.168 0.000 0.934 149 K CA -0.645 55.579 56.287 -0.105 0.000 0.802 149 K CB 2.198 34.727 32.500 0.048 0.000 1.295 149 K HN 0.676 nan 8.250 nan 0.000 0.433 150 I N 3.974 124.499 120.570 -0.076 0.000 2.339 150 I HA 0.437 4.635 4.170 0.047 0.000 0.290 150 I C -0.173 175.960 176.117 0.026 0.000 0.994 150 I CA -0.669 60.616 61.300 -0.026 0.000 1.191 150 I CB 0.849 38.864 38.000 0.026 0.000 1.343 150 I HN 0.336 nan 8.210 nan 0.000 0.458 151 I N 5.693 126.332 120.570 0.115 0.000 2.468 151 I HA 0.244 4.442 4.170 0.047 0.000 0.284 151 I C -0.667 175.569 176.117 0.199 0.000 1.038 151 I CA -0.526 60.834 61.300 0.100 0.000 1.083 151 I CB 1.528 39.517 38.000 -0.019 0.000 1.223 151 I HN 0.570 nan 8.210 nan 0.000 0.443 152 D N 4.774 125.256 120.400 0.138 0.000 2.689 152 D HA -0.226 4.443 4.640 0.047 0.000 0.237 152 D C 0.042 176.403 176.300 0.102 0.000 1.148 152 D CA 1.016 55.095 54.000 0.132 0.000 0.656 152 D CB -0.969 39.938 40.800 0.177 0.000 1.050 152 D HN 0.923 nan 8.370 nan 0.000 0.426 153 N N -1.108 117.635 118.700 0.072 0.000 2.747 153 N HA -0.246 4.523 4.740 0.047 0.000 0.249 153 N C -0.574 174.938 175.510 0.004 0.000 1.107 153 N CA 1.390 54.461 53.050 0.036 0.000 0.707 153 N CB -0.399 38.104 38.487 0.026 0.000 1.054 153 N HN 0.509 nan 8.380 nan 0.000 0.555 154 K N -0.094 120.312 120.400 0.010 0.000 2.469 154 K HA 0.423 4.772 4.320 0.047 0.000 0.254 154 K C -1.008 175.445 176.600 -0.246 0.000 0.939 154 K CA -0.923 55.285 56.287 -0.133 0.000 0.812 154 K CB 1.278 33.731 32.500 -0.078 0.000 1.301 154 K HN 0.022 nan 8.250 nan 0.000 0.433 155 N N 1.858 120.274 118.700 -0.473 0.000 2.399 155 N HA 0.512 5.281 4.740 0.047 0.000 0.295 155 N C -1.090 174.055 175.510 -0.610 0.000 1.048 155 N CA -0.210 52.577 53.050 -0.439 0.000 0.886 155 N CB 0.843 39.163 38.487 -0.277 0.000 1.185 155 N HN 0.297 nan 8.380 nan 0.000 0.487 156 F N 0.345 120.260 119.950 -0.058 0.000 2.613 156 F HA 0.364 4.919 4.527 0.047 0.000 0.314 156 F C -0.734 174.765 175.800 -0.503 0.000 1.075 156 F CA -0.919 56.966 58.000 -0.191 0.000 0.945 156 F CB 1.641 40.324 39.000 -0.529 0.000 1.310 156 F HN 0.287 nan 8.300 nan 0.000 0.467 157 Y N 2.414 122.218 120.300 -0.828 0.000 2.426 157 Y HA 0.566 5.146 4.550 0.051 0.000 0.325 157 Y C -1.463 173.984 175.900 -0.754 0.000 0.989 157 Y CA -1.243 56.319 58.100 -0.897 0.000 1.284 157 Y CB 0.449 37.999 38.460 -1.517 0.000 1.104 157 Y HN 0.401 nan 8.280 nan 0.000 0.481 158 F N 4.328 123.943 119.950 -0.560 0.000 2.378 158 F HA 0.625 5.181 4.527 0.049 0.000 0.325 158 F C 0.260 175.831 175.800 -0.382 0.000 1.097 158 F CA -0.603 57.161 58.000 -0.394 0.000 1.079 158 F CB 1.156 39.952 39.000 -0.340 0.000 1.240 158 F HN 0.269 nan 8.300 nan 0.000 0.519 159 R N 1.735 122.215 120.500 -0.033 0.000 2.510 159 R HA 0.228 4.596 4.340 0.047 0.000 0.294 159 R C -0.932 175.343 176.300 -0.042 0.000 1.056 159 R CA -0.534 55.529 56.100 -0.062 0.000 0.918 159 R CB 0.568 30.835 30.300 -0.055 0.000 1.187 159 R HN 0.814 nan 8.270 nan 0.000 0.437 160 N N 2.760 121.426 118.700 -0.057 0.000 2.727 160 N HA -0.220 4.548 4.740 0.047 0.000 0.249 160 N C 0.621 176.101 175.510 -0.049 0.000 1.048 160 N CA 1.714 54.739 53.050 -0.041 0.000 0.714 160 N CB -0.981 37.509 38.487 0.006 0.000 0.959 160 N HN 1.116 nan 8.380 nan 0.000 0.544 161 G N -1.701 107.015 108.800 -0.140 0.000 2.225 161 G HA2 -0.328 3.661 3.960 0.047 0.000 0.254 161 G HA3 -0.328 3.661 3.960 0.047 0.000 0.254 161 G C 0.014 174.897 174.900 -0.028 0.000 0.988 161 G CA 0.499 45.456 45.100 -0.239 0.000 0.625 161 G HN 0.409 nan 8.290 nan 0.000 0.527 162 L N 1.769 122.971 121.223 -0.035 0.000 2.275 162 L HA 0.456 4.825 4.340 0.047 0.000 0.288 162 L C -2.183 174.644 176.870 -0.073 0.000 1.046 162 L CA -2.223 52.537 54.840 -0.134 0.000 0.805 162 L CB 1.638 43.541 42.059 -0.261 0.000 1.193 162 L HN -0.134 nan 8.230 nan 0.000 0.426 163 P HA 0.119 nan 4.420 nan 0.000 0.271 163 P C -1.143 176.023 177.300 -0.222 0.000 1.220 163 P CA -0.200 62.605 63.100 -0.491 0.000 0.768 163 P CB 0.605 32.120 31.700 -0.308 0.000 0.848 164 Q N 2.017 121.683 119.800 -0.223 0.000 2.235 164 Q HA 0.509 4.878 4.340 0.047 0.000 0.256 164 Q C -0.278 175.811 176.000 0.148 0.000 0.951 164 Q CA -0.783 54.995 55.803 -0.041 0.000 0.890 164 Q CB 1.667 30.345 28.738 -0.100 0.000 1.279 164 Q HN 0.407 nan 8.270 nan 0.000 0.444 165 I N 1.432 122.126 120.570 0.206 0.000 2.331 165 I HA 0.638 4.837 4.170 0.047 0.000 0.292 165 I C 0.509 176.802 176.117 0.294 0.000 0.998 165 I CA 0.049 61.484 61.300 0.226 0.000 1.267 165 I CB 1.242 39.310 38.000 0.114 0.000 1.386 165 I HN 0.827 nan 8.210 nan 0.000 0.476 166 G N 4.402 113.380 108.800 0.296 0.000 2.345 166 G HA2 0.221 4.210 3.960 0.047 0.000 0.285 166 G HA3 0.221 4.210 3.960 0.047 0.000 0.285 166 G C -1.797 173.034 174.900 -0.115 0.000 1.297 166 G CA -0.735 44.345 45.100 -0.033 0.000 0.875 166 G HN 0.279 nan 8.290 nan 0.000 0.506 167 V N 0.988 120.565 119.914 -0.562 0.000 2.334 167 V HA 0.713 4.861 4.120 0.047 0.000 0.281 167 V C -0.884 174.940 176.094 -0.450 0.000 1.016 167 V CA -0.291 61.811 62.300 -0.330 0.000 0.832 167 V CB 0.338 31.759 31.823 -0.670 0.000 0.999 167 V HN 0.519 nan 8.190 nan 0.000 0.439 168 F N 2.527 122.622 119.950 0.242 0.000 2.577 168 F HA 0.547 5.106 4.527 0.053 0.000 0.318 168 F C 0.229 175.995 175.800 -0.057 0.000 1.065 168 F CA -1.063 56.866 58.000 -0.118 0.000 0.929 168 F CB 1.980 40.390 39.000 -0.983 0.000 1.237 168 F HN 0.228 nan 8.300 nan 0.000 0.468 169 K N 1.165 121.423 120.400 -0.237 0.000 2.276 169 K HA 0.599 4.948 4.320 0.047 0.000 0.285 169 K C 0.052 176.540 176.600 -0.187 0.000 1.062 169 K CA -0.155 55.757 56.287 -0.625 0.000 0.918 169 K CB 0.597 32.477 32.500 -1.033 0.000 1.055 169 K HN 0.882 nan 8.250 nan 0.000 0.477 170 G N 3.367 112.051 108.800 -0.193 0.000 2.887 170 G HA2 0.292 4.280 3.960 0.047 0.000 0.277 170 G HA3 0.292 4.280 3.960 0.047 0.000 0.277 170 G C -2.023 172.609 174.900 -0.447 0.000 1.346 170 G CA -1.237 43.608 45.100 -0.425 0.000 1.058 170 G HN 0.433 nan 8.290 nan 0.000 0.535 171 P HA -0.034 nan 4.420 nan 0.000 0.219 171 P C 0.896 178.077 177.300 -0.200 0.000 1.146 171 P CA 0.923 63.843 63.100 -0.299 0.000 0.808 171 P CB 0.291 31.834 31.700 -0.263 0.000 0.779 172 N N -1.105 117.473 118.700 -0.204 0.000 2.214 172 N HA 0.255 5.023 4.740 0.047 0.000 0.214 172 N C 0.866 176.327 175.510 -0.082 0.000 1.132 172 N CA 0.704 53.692 53.050 -0.103 0.000 0.856 172 N CB 1.047 39.502 38.487 -0.053 0.000 1.020 172 N HN 0.104 nan 8.380 nan 0.000 0.509 173 G N 0.529 109.248 108.800 -0.135 0.000 2.384 173 G HA2 -0.126 3.863 3.960 0.047 0.000 0.668 173 G HA3 -0.126 3.863 3.960 0.047 0.000 0.668 173 G C -1.358 173.471 174.900 -0.118 0.000 1.280 173 G CA -1.087 43.947 45.100 -0.110 0.000 0.992 173 G HN 0.036 nan 8.290 nan 0.000 0.512 174 F N 2.047 121.975 119.950 -0.036 0.000 2.472 174 F HA 0.463 5.023 4.527 0.054 0.000 0.364 174 F C 1.232 177.075 175.800 0.072 0.000 1.090 174 F CA 0.310 58.308 58.000 -0.003 0.000 1.188 174 F CB 0.964 39.882 39.000 -0.137 0.000 1.105 174 F HN 0.404 nan 8.300 nan 0.000 0.536 175 E N 1.641 122.027 120.200 0.311 0.000 2.222 175 E HA 0.178 4.557 4.350 0.047 0.000 0.267 175 E C -1.475 175.173 176.600 0.080 0.000 0.963 175 E CA -1.089 55.376 56.400 0.108 0.000 0.837 175 E CB 1.714 31.250 29.700 -0.274 0.000 1.183 175 E HN 0.429 nan 8.360 nan 0.000 0.403 176 Y N 2.112 122.212 120.300 -0.333 0.000 2.518 176 Y HA 0.256 4.838 4.550 0.053 0.000 0.344 176 Y C -1.398 174.187 175.900 -0.525 0.000 0.982 176 Y CA -1.694 56.129 58.100 -0.461 0.000 1.234 176 Y CB -0.336 37.533 38.460 -0.984 0.000 1.114 176 Y HN 0.356 nan 8.280 nan 0.000 0.515 177 F N 5.426 125.371 119.950 -0.009 0.000 2.377 177 F HA 0.554 5.108 4.527 0.045 0.000 0.360 177 F C 0.745 176.337 175.800 -0.348 0.000 1.147 177 F CA -0.359 57.550 58.000 -0.152 0.000 1.170 177 F CB 0.050 39.100 39.000 0.084 0.000 1.339 177 F HN 0.607 nan 8.300 nan 0.000 0.552 178 A N 5.068 127.498 122.820 -0.650 0.000 2.271 178 A HA 0.710 5.058 4.320 0.047 0.000 0.288 178 A C -2.488 174.901 177.584 -0.325 0.000 1.094 178 A CA -1.841 49.703 52.037 -0.821 0.000 0.828 178 A CB 0.290 18.550 19.000 -1.233 0.000 1.091 178 A HN 0.371 nan 8.150 nan 0.000 0.493 179 P HA 0.274 nan 4.420 nan 0.000 0.272 179 P C -0.171 177.061 177.300 -0.113 0.000 1.223 179 P CA 0.245 63.289 63.100 -0.092 0.000 0.784 179 P CB 0.537 32.215 31.700 -0.037 0.000 0.923 180 A N 2.908 125.683 122.820 -0.074 0.000 2.555 180 A HA 0.015 4.364 4.320 0.047 0.000 0.233 180 A C 0.737 178.278 177.584 -0.071 0.000 1.060 180 A CA 0.242 52.235 52.037 -0.074 0.000 0.759 180 A CB -0.908 18.059 19.000 -0.055 0.000 0.995 180 A HN 0.767 nan 8.150 nan 0.000 0.506 181 N N 0.752 119.406 118.700 -0.076 0.000 2.740 181 N HA -0.144 4.625 4.740 0.047 0.000 0.248 181 N C 0.632 176.106 175.510 -0.060 0.000 1.062 181 N CA 1.388 54.401 53.050 -0.062 0.000 0.704 181 N CB -1.549 36.913 38.487 -0.043 0.000 0.968 181 N HN 0.764 nan 8.380 nan 0.000 0.547 182 T N -1.291 113.209 114.554 -0.090 0.000 3.031 182 T HA 0.013 4.392 4.350 0.047 0.000 0.254 182 T C 0.345 175.012 174.700 -0.056 0.000 1.060 182 T CA 0.825 62.881 62.100 -0.073 0.000 1.135 182 T CB 0.408 69.186 68.868 -0.150 0.000 0.896 182 T HN 0.373 nan 8.240 nan 0.000 0.472 183 D N -1.189 119.159 120.400 -0.087 0.000 2.937 183 D HA 0.495 5.163 4.640 0.047 0.000 0.215 183 D C -0.462 175.789 176.300 -0.081 0.000 1.274 183 D CA 0.169 54.126 54.000 -0.071 0.000 0.869 183 D CB 1.097 41.854 40.800 -0.071 0.000 1.675 183 D HN 0.160 nan 8.370 nan 0.000 0.538 184 A N 3.556 126.338 122.820 -0.063 0.000 2.783 184 A HA -0.312 4.037 4.320 0.047 0.000 0.292 184 A C 0.640 178.186 177.584 -0.064 0.000 1.495 184 A CA 1.413 53.414 52.037 -0.061 0.000 0.787 184 A CB -2.465 16.495 19.000 -0.066 0.000 1.017 184 A HN 0.986 nan 8.150 nan 0.000 0.516 185 N N -1.145 117.518 118.700 -0.061 0.000 2.716 185 N HA -0.235 4.533 4.740 0.047 0.000 0.250 185 N C 0.050 175.515 175.510 -0.074 0.000 1.033 185 N CA 1.029 54.043 53.050 -0.061 0.000 0.727 185 N CB -1.320 37.136 38.487 -0.051 0.000 0.950 185 N HN 1.160 nan 8.380 nan 0.000 0.541 186 N N 1.019 119.664 118.700 -0.092 0.000 2.416 186 N HA 0.060 4.828 4.740 0.047 0.000 0.246 186 N C 0.561 176.018 175.510 -0.088 0.000 1.260 186 N CA -0.029 52.959 53.050 -0.104 0.000 0.897 186 N CB 1.082 39.476 38.487 -0.154 0.000 1.110 186 N HN 0.511 nan 8.380 nan 0.000 0.439 187 I N -2.586 117.945 120.570 -0.066 0.000 2.970 187 I HA 0.282 4.481 4.170 0.047 0.000 0.310 187 I C -0.126 175.971 176.117 -0.033 0.000 1.010 187 I CA -0.938 60.325 61.300 -0.062 0.000 1.228 187 I CB 0.381 38.322 38.000 -0.099 0.000 1.433 187 I HN 0.238 nan 8.210 nan 0.000 0.573 188 D N 2.525 122.903 120.400 -0.035 0.000 2.533 188 D HA 0.202 4.871 4.640 0.047 0.000 0.236 188 D C 1.131 177.459 176.300 0.047 0.000 1.137 188 D CA 1.785 55.774 54.000 -0.019 0.000 0.867 188 D CB 0.993 41.779 40.800 -0.023 0.000 1.170 188 D HN 1.021 nan 8.370 nan 0.000 0.474 189 G N 2.487 111.315 108.800 0.046 0.000 2.199 189 G HA2 -0.300 3.688 3.960 0.047 0.000 0.254 189 G HA3 -0.300 3.688 3.960 0.047 0.000 0.254 189 G C 0.426 175.429 174.900 0.172 0.000 0.982 189 G CA 0.295 45.486 45.100 0.150 0.000 0.632 189 G HN 0.622 nan 8.290 nan 0.000 0.529 190 Q N 0.924 120.712 119.800 -0.018 0.000 2.313 190 Q HA 0.594 4.963 4.340 0.047 0.000 0.266 190 Q C 0.653 176.395 176.000 -0.430 0.000 0.989 190 Q CA 0.192 55.750 55.803 -0.408 0.000 0.890 190 Q CB 0.742 29.290 28.738 -0.317 0.000 1.200 190 Q HN 0.913 nan 8.270 nan 0.000 0.396 191 A N 5.293 127.763 122.820 -0.583 0.000 2.440 191 A HA 0.426 4.774 4.320 0.047 0.000 0.251 191 A C 0.022 177.309 177.584 -0.494 0.000 1.089 191 A CA -0.343 51.250 52.037 -0.739 0.000 0.779 191 A CB -0.101 18.356 19.000 -0.905 0.000 1.022 191 A HN 0.781 nan 8.150 nan 0.000 0.492 192 I N -0.688 119.604 120.570 -0.462 0.000 3.067 192 I HA 0.715 4.914 4.170 0.047 0.000 0.312 192 I C 0.056 176.047 176.117 -0.211 0.000 1.073 192 I CA -1.349 59.762 61.300 -0.315 0.000 1.016 192 I CB 1.759 39.566 38.000 -0.322 0.000 1.227 192 I HN 0.651 nan 8.210 nan 0.000 0.456 193 R N 1.984 122.404 120.500 -0.134 0.000 2.347 193 R HA 0.311 4.680 4.340 0.047 0.000 0.304 193 R C -1.969 174.319 176.300 -0.021 0.000 1.072 193 R CA -0.030 56.021 56.100 -0.081 0.000 0.980 193 R CB 0.431 30.685 30.300 -0.076 0.000 0.986 193 R HN 0.746 nan 8.270 nan 0.000 0.448 194 Y N 3.210 123.382 120.300 -0.214 0.000 2.278 194 Y HA 0.203 4.780 4.550 0.045 0.000 0.328 194 Y C -1.613 174.154 175.900 -0.221 0.000 1.166 194 Y CA -0.479 57.467 58.100 -0.257 0.000 1.211 194 Y CB 1.366 39.572 38.460 -0.423 0.000 1.167 194 Y HN 0.633 nan 8.280 nan 0.000 0.434 195 Q N 4.414 124.011 119.800 -0.339 0.000 2.337 195 Q HA 0.412 4.780 4.340 0.047 0.000 0.266 195 Q C -0.515 175.286 176.000 -0.332 0.000 1.023 195 Q CA -1.142 54.508 55.803 -0.255 0.000 0.829 195 Q CB 1.583 30.225 28.738 -0.159 0.000 1.306 195 Q HN 0.674 nan 8.270 nan 0.000 0.449 196 N N 2.609 121.114 118.700 -0.325 0.000 2.688 196 N HA -0.224 4.545 4.740 0.047 0.000 0.258 196 N C -1.132 174.121 175.510 -0.428 0.000 1.016 196 N CA 1.313 54.160 53.050 -0.337 0.000 0.747 196 N CB -1.073 37.350 38.487 -0.108 0.000 0.895 196 N HN 0.734 nan 8.380 nan 0.000 0.543 197 R N -2.025 118.006 120.500 -0.783 0.000 2.716 197 R HA 0.528 4.896 4.340 0.047 0.000 0.271 197 R C -1.162 174.841 176.300 -0.496 0.000 1.028 197 R CA -0.873 54.933 56.100 -0.490 0.000 0.883 197 R CB 0.575 30.624 30.300 -0.419 0.000 1.250 197 R HN -0.157 nan 8.270 nan 0.000 0.465 198 F N 0.840 120.819 119.950 0.048 0.000 2.382 198 F HA 0.468 5.030 4.527 0.058 0.000 0.331 198 F C 0.173 176.101 175.800 0.213 0.000 1.121 198 F CA -0.544 57.549 58.000 0.155 0.000 1.183 198 F CB 1.203 40.323 39.000 0.199 0.000 1.207 198 F HN 0.371 nan 8.300 nan 0.000 0.555 199 L N 3.221 124.647 121.223 0.339 0.000 2.381 199 L HA 0.435 4.803 4.340 0.047 0.000 0.274 199 L C -1.376 175.522 176.870 0.047 0.000 0.988 199 L CA -0.374 54.571 54.840 0.174 0.000 0.824 199 L CB 1.172 43.156 42.059 -0.124 0.000 1.263 199 L HN 0.484 nan 8.230 nan 0.000 0.410 200 H N 6.139 125.304 119.070 0.159 0.000 2.551 200 H HA 0.567 5.142 4.556 0.033 0.000 0.321 200 H C -1.386 173.999 175.328 0.095 0.000 1.028 200 H CA -0.580 55.545 56.048 0.128 0.000 1.215 200 H CB 2.184 32.001 29.762 0.093 0.000 1.414 200 H HN 0.502 nan 8.280 nan 0.000 0.480 201 L N 4.872 126.203 121.223 0.181 0.000 2.446 201 L HA 0.213 4.581 4.340 0.047 0.000 0.268 201 L C -0.049 176.896 176.870 0.125 0.000 0.975 201 L CA -0.332 54.592 54.840 0.141 0.000 0.848 201 L CB 0.887 43.011 42.059 0.107 0.000 1.225 201 L HN 0.756 nan 8.230 nan 0.000 0.410 202 L N 6.343 127.625 121.223 0.098 0.000 3.739 202 L HA -0.274 4.094 4.340 0.047 0.000 0.442 202 L C 1.236 178.143 176.870 0.061 0.000 1.241 202 L CA 0.902 55.785 54.840 0.073 0.000 0.819 202 L CB -1.836 40.263 42.059 0.067 0.000 1.679 202 L HN 1.144 nan 8.230 nan 0.000 0.889 203 G N -1.914 106.927 108.800 0.069 0.000 2.179 203 G HA2 -0.275 3.714 3.960 0.047 0.000 0.260 203 G HA3 -0.275 3.714 3.960 0.047 0.000 0.260 203 G C 0.238 175.144 174.900 0.009 0.000 0.977 203 G CA 0.387 45.516 45.100 0.049 0.000 0.641 203 G HN 0.483 nan 8.290 nan 0.000 0.533 204 N N -0.025 118.666 118.700 -0.014 0.000 2.430 204 N HA 0.719 5.487 4.740 0.047 0.000 0.298 204 N C -0.214 175.150 175.510 -0.245 0.000 1.130 204 N CA -0.274 52.671 53.050 -0.174 0.000 0.894 204 N CB 1.576 39.924 38.487 -0.231 0.000 1.209 204 N HN 0.263 nan 8.380 nan 0.000 0.503 205 I N 1.736 122.051 120.570 -0.425 0.000 2.465 205 I HA 0.390 4.589 4.170 0.047 0.000 0.291 205 I C -1.052 174.844 176.117 -0.369 0.000 1.014 205 I CA -0.663 60.439 61.300 -0.330 0.000 1.093 205 I CB 0.966 38.859 38.000 -0.177 0.000 1.267 205 I HN 0.346 nan 8.210 nan 0.000 0.431 206 Y N 4.527 124.824 120.300 -0.004 0.000 2.581 206 Y HA 0.532 5.120 4.550 0.064 0.000 0.345 206 Y C -1.054 174.732 175.900 -0.191 0.000 1.036 206 Y CA -1.025 56.977 58.100 -0.163 0.000 1.042 206 Y CB 1.857 40.135 38.460 -0.304 0.000 1.289 206 Y HN 0.386 nan 8.280 nan 0.000 0.471 207 Y N 1.470 121.340 120.300 -0.716 0.000 2.373 207 Y HA 0.664 5.240 4.550 0.044 0.000 0.336 207 Y C -2.046 173.428 175.900 -0.710 0.000 0.979 207 Y CA -1.738 55.916 58.100 -0.743 0.000 1.080 207 Y CB 0.954 38.740 38.460 -1.123 0.000 1.190 207 Y HN 0.498 nan 8.280 nan 0.000 0.446 208 F N 3.921 123.280 119.950 -0.985 0.000 2.443 208 F HA 0.674 5.228 4.527 0.045 0.000 0.335 208 F C 0.893 176.271 175.800 -0.704 0.000 1.104 208 F CA -0.345 57.291 58.000 -0.606 0.000 1.013 208 F CB 1.724 40.570 39.000 -0.257 0.000 1.136 208 F HN 0.653 nan 8.300 nan 0.000 0.470 209 G N 1.062 109.734 108.800 -0.213 0.000 2.525 209 G HA2 0.029 4.017 3.960 0.047 0.000 0.287 209 G HA3 0.029 4.017 3.960 0.047 0.000 0.287 209 G C 0.598 175.450 174.900 -0.080 0.000 1.350 209 G CA -0.473 44.557 45.100 -0.116 0.000 1.039 209 G HN 0.658 nan 8.290 nan 0.000 0.513 210 N N 0.089 118.759 118.700 -0.049 0.000 2.381 210 N HA -0.138 4.630 4.740 0.047 0.000 0.182 210 N C 1.652 177.144 175.510 -0.030 0.000 1.025 210 N CA 1.368 54.391 53.050 -0.046 0.000 0.888 210 N CB -0.031 38.438 38.487 -0.030 0.000 0.965 210 N HN 0.476 nan 8.380 nan 0.000 0.438 211 N N -0.794 117.897 118.700 -0.015 0.000 2.383 211 N HA 0.035 4.804 4.740 0.047 0.000 0.192 211 N C -0.401 175.122 175.510 0.023 0.000 1.141 211 N CA 0.280 53.328 53.050 -0.002 0.000 0.851 211 N CB -0.124 38.362 38.487 -0.001 0.000 0.976 211 N HN -0.096 nan 8.380 nan 0.000 0.465 212 S N -0.870 114.858 115.700 0.047 0.000 3.561 212 S HA -0.141 4.357 4.470 0.047 0.000 0.318 212 S C -0.541 174.235 174.600 0.293 0.000 1.181 212 S CA 0.669 58.943 58.200 0.123 0.000 0.916 212 S CB -1.044 62.166 63.200 0.017 0.000 0.966 212 S HN 0.514 nan 8.310 nan 0.000 0.550 213 K N 0.512 121.045 120.400 0.223 0.000 2.316 213 K HA 0.751 5.100 4.320 0.047 0.000 0.251 213 K C 0.109 176.574 176.600 -0.225 0.000 0.934 213 K CA -0.333 56.027 56.287 0.121 0.000 0.802 213 K CB 1.744 34.268 32.500 0.039 0.000 1.171 213 K HN 0.219 nan 8.250 nan 0.000 0.426 214 A N 1.935 124.376 122.820 -0.631 0.000 2.440 214 A HA 0.318 4.666 4.320 0.047 0.000 0.251 214 A C 0.510 177.742 177.584 -0.586 0.000 1.089 214 A CA -0.522 50.856 52.037 -1.097 0.000 0.779 214 A CB -0.029 18.263 19.000 -1.180 0.000 1.022 214 A HN 0.529 nan 8.150 nan 0.000 0.492 215 V N 1.257 120.789 119.914 -0.637 0.000 2.953 215 V HA 0.813 4.961 4.120 0.047 0.000 0.304 215 V C 0.331 176.149 176.094 -0.459 0.000 1.073 215 V CA 0.220 62.261 62.300 -0.432 0.000 1.064 215 V CB 0.927 32.540 31.823 -0.349 0.000 1.047 215 V HN 1.274 nan 8.190 nan 0.000 0.478 216 T N -0.339 114.067 114.554 -0.247 0.000 2.901 216 T HA 0.877 5.255 4.350 0.047 0.000 0.293 216 T C 0.301 174.876 174.700 -0.208 0.000 1.084 216 T CA 0.068 62.033 62.100 -0.226 0.000 1.008 216 T CB 1.135 69.892 68.868 -0.185 0.000 1.170 216 T HN 2.689 nan 8.240 nan 0.000 0.509 217 G N 0.067 108.586 108.800 -0.468 0.000 2.681 217 G HA2 -0.122 3.866 3.960 0.047 0.000 0.220 217 G HA3 -0.122 3.866 3.960 0.047 0.000 0.220 217 G C -0.854 173.777 174.900 -0.449 0.000 1.353 217 G CA -0.522 44.253 45.100 -0.541 0.000 0.872 217 G HN 0.974 nan 8.290 nan 0.000 0.557 218 W N 1.105 122.390 121.300 -0.024 0.000 2.216 218 W HA 0.573 5.262 4.660 0.049 0.000 0.326 218 W C 0.706 177.267 176.519 0.070 0.000 1.319 218 W CA 0.086 57.493 57.345 0.104 0.000 1.213 218 W CB 0.795 30.344 29.460 0.149 0.000 1.171 218 W HN 0.486 nan 8.180 nan 0.000 0.557 219 Q N 2.113 122.138 119.800 0.375 0.000 2.309 219 Q HA 0.318 4.687 4.340 0.047 0.000 0.273 219 Q C -1.014 175.157 176.000 0.286 0.000 1.040 219 Q CA -0.724 55.235 55.803 0.260 0.000 0.834 219 Q CB 2.194 31.071 28.738 0.232 0.000 1.345 219 Q HN 0.266 nan 8.270 nan 0.000 0.414 220 T N 3.016 117.674 114.554 0.173 0.000 2.756 220 T HA 0.660 5.039 4.350 0.047 0.000 0.290 220 T C 0.093 174.853 174.700 0.100 0.000 0.985 220 T CA -0.254 61.943 62.100 0.162 0.000 0.955 220 T CB 0.246 69.167 68.868 0.089 0.000 0.930 220 T HN 0.321 nan 8.240 nan 0.000 0.451 221 I N 3.540 124.218 120.570 0.179 0.000 2.447 221 I HA 0.327 4.525 4.170 0.047 0.000 0.287 221 I C -0.002 176.225 176.117 0.183 0.000 1.023 221 I CA -0.945 60.389 61.300 0.056 0.000 1.083 221 I CB 1.495 39.390 38.000 -0.176 0.000 1.245 221 I HN 0.546 nan 8.210 nan 0.000 0.434 222 N N 4.935 123.700 118.700 0.108 0.000 2.721 222 N HA -0.211 4.557 4.740 0.047 0.000 0.249 222 N C 0.977 176.554 175.510 0.111 0.000 1.072 222 N CA 1.322 54.444 53.050 0.120 0.000 0.710 222 N CB -0.828 37.760 38.487 0.169 0.000 0.993 222 N HN 1.216 nan 8.380 nan 0.000 0.547 223 G N -1.429 107.425 108.800 0.090 0.000 2.205 223 G HA2 -0.330 3.658 3.960 0.047 0.000 0.261 223 G HA3 -0.330 3.658 3.960 0.047 0.000 0.261 223 G C 0.004 174.940 174.900 0.060 0.000 0.980 223 G CA 0.440 45.578 45.100 0.063 0.000 0.632 223 G HN 0.509 nan 8.290 nan 0.000 0.533 224 N N 0.284 119.050 118.700 0.110 0.000 2.443 224 N HA 0.612 5.380 4.740 0.047 0.000 0.295 224 N C 0.092 175.627 175.510 0.041 0.000 1.076 224 N CA -0.256 52.808 53.050 0.023 0.000 0.919 224 N CB 1.083 39.559 38.487 -0.018 0.000 1.176 224 N HN 0.239 nan 8.380 nan 0.000 0.487 225 M N 2.087 121.626 119.600 -0.101 0.000 2.264 225 M HA 0.354 4.862 4.480 0.047 0.000 0.352 225 M C -1.173 175.065 176.300 -0.103 0.000 1.173 225 M CA -0.334 54.984 55.300 0.030 0.000 1.075 225 M CB 0.676 33.300 32.600 0.040 0.000 1.621 225 M HN 0.441 nan 8.290 nan 0.000 0.457 226 Y N 1.008 121.400 120.300 0.153 0.000 2.605 226 Y HA 0.478 5.052 4.550 0.040 0.000 0.343 226 Y C -1.246 174.538 175.900 -0.193 0.000 1.036 226 Y CA -0.971 57.076 58.100 -0.088 0.000 1.065 226 Y CB 1.585 39.774 38.460 -0.453 0.000 1.288 226 Y HN 0.492 nan 8.280 nan 0.000 0.481 227 Y N 2.013 121.934 120.300 -0.632 0.000 2.327 227 Y HA 0.573 5.147 4.550 0.040 0.000 0.325 227 Y C -2.025 173.304 175.900 -0.951 0.000 0.999 227 Y CA -1.593 55.953 58.100 -0.923 0.000 1.195 227 Y CB 0.537 38.148 38.460 -1.414 0.000 1.132 227 Y HN 0.473 nan 8.280 nan 0.000 0.455 228 F N 6.357 125.771 119.950 -0.893 0.000 2.391 228 F HA 0.351 4.912 4.527 0.056 0.000 0.359 228 F C 0.080 175.390 175.800 -0.817 0.000 1.122 228 F CA -0.946 56.631 58.000 -0.704 0.000 1.120 228 F CB 0.799 39.486 39.000 -0.523 0.000 1.142 228 F HN 0.306 nan 8.300 nan 0.000 0.483 229 M N 6.104 125.449 119.600 -0.426 0.000 2.290 229 M HA 0.003 4.511 4.480 0.047 0.000 0.356 229 M C -1.243 174.916 176.300 -0.234 0.000 1.448 229 M CA -1.476 53.667 55.300 -0.262 0.000 0.993 229 M CB -0.011 32.499 32.600 -0.149 0.000 1.934 229 M HN 0.328 nan 8.290 nan 0.000 0.461 230 P HA -0.151 nan 4.420 nan 0.000 0.220 230 P C 0.402 177.756 177.300 0.089 0.000 1.148 230 P CA 1.338 64.414 63.100 -0.040 0.000 0.803 230 P CB 0.240 31.951 31.700 0.017 0.000 0.782 231 D N -0.888 119.558 120.400 0.078 0.000 2.348 231 D HA -0.014 4.655 4.640 0.047 0.000 0.211 231 D C 1.665 178.104 176.300 0.231 0.000 0.998 231 D CA 1.397 55.507 54.000 0.183 0.000 0.873 231 D CB 0.049 40.919 40.800 0.115 0.000 0.925 231 D HN 0.341 nan 8.370 nan 0.000 0.524 232 T N -4.248 110.295 114.554 -0.019 0.000 2.993 232 T HA 0.482 4.860 4.350 0.047 0.000 0.260 232 T C 1.297 175.694 174.700 -0.504 0.000 0.939 232 T CA 0.620 62.656 62.100 -0.107 0.000 0.886 232 T CB 0.865 69.700 68.868 -0.055 0.000 1.209 232 T HN 0.025 nan 8.240 nan 0.000 0.518 233 A N 1.109 123.522 122.820 -0.679 0.000 3.172 233 A HA -0.163 4.186 4.320 0.047 0.000 0.263 233 A C 0.397 177.796 177.584 -0.307 0.000 1.215 233 A CA 1.280 52.908 52.037 -0.680 0.000 1.065 233 A CB -2.666 15.630 19.000 -1.174 0.000 1.148 233 A HN 0.658 nan 8.150 nan 0.000 0.904 234 M N 0.110 119.503 119.600 -0.345 0.000 2.235 234 M HA 0.502 5.010 4.480 0.047 0.000 0.351 234 M C 0.783 176.879 176.300 -0.340 0.000 1.178 234 M CA 0.564 55.551 55.300 -0.520 0.000 1.143 234 M CB 1.175 33.488 32.600 -0.478 0.000 1.530 234 M HN 0.812 nan 8.290 nan 0.000 0.461 235 A N 2.408 125.016 122.820 -0.353 0.000 2.425 235 A HA 0.613 4.962 4.320 0.047 0.000 0.249 235 A C 0.164 177.318 177.584 -0.716 0.000 1.084 235 A CA -0.609 51.031 52.037 -0.661 0.000 0.781 235 A CB 0.149 18.783 19.000 -0.610 0.000 1.019 235 A HN 0.909 nan 8.150 nan 0.000 0.490 236 A N 1.165 123.329 122.820 -1.093 0.000 2.488 236 A HA 0.568 4.917 4.320 0.047 0.000 0.249 236 A C 0.487 177.309 177.584 -1.270 0.000 1.083 236 A CA 0.590 51.604 52.037 -1.705 0.000 0.768 236 A CB -0.331 17.023 19.000 -2.743 0.000 1.017 236 A HN 2.460 nan 8.150 nan 0.000 0.496 237 A N 1.299 123.680 122.820 -0.731 0.000 2.594 237 A HA 0.721 5.069 4.320 0.047 0.000 0.296 237 A C 0.537 178.155 177.584 0.057 0.000 1.061 237 A CA 0.154 52.051 52.037 -0.233 0.000 0.689 237 A CB 0.413 19.303 19.000 -0.183 0.000 1.280 237 A HN 2.704 nan 8.150 nan 0.000 0.406 238 G N -0.403 108.400 108.800 0.005 0.000 2.149 238 G HA2 0.485 4.473 3.960 0.047 0.000 0.235 238 G HA3 0.485 4.473 3.960 0.047 0.000 0.235 238 G C 1.337 176.254 174.900 0.028 0.000 1.018 238 G CA 1.069 46.185 45.100 0.027 0.000 0.728 238 G HN 3.017 nan 8.290 nan 0.000 0.508 239 G N -1.652 107.085 108.800 -0.103 0.000 2.351 239 G HA2 0.477 4.466 3.960 0.047 0.000 0.279 239 G HA3 0.477 4.466 3.960 0.047 0.000 0.279 239 G C -0.745 174.166 174.900 0.017 0.000 1.297 239 G CA -0.496 44.573 45.100 -0.050 0.000 0.886 239 G HN 0.902 nan 8.290 nan 0.000 0.493 240 L N 0.085 121.378 121.223 0.116 0.000 2.326 240 L HA 0.704 5.073 4.340 0.047 0.000 0.278 240 L C -0.744 176.143 176.870 0.029 0.000 1.092 240 L CA -0.327 54.636 54.840 0.206 0.000 0.810 240 L CB 0.795 42.946 42.059 0.153 0.000 1.153 240 L HN 0.367 nan 8.230 nan 0.000 0.439 241 F N 0.730 120.790 119.950 0.184 0.000 2.569 241 F HA 0.327 4.851 4.527 -0.005 0.000 0.312 241 F C 0.050 175.947 175.800 0.162 0.000 1.109 241 F CA -0.753 57.326 58.000 0.132 0.000 0.919 241 F CB 1.942 40.996 39.000 0.091 0.000 1.211 241 F HN 0.378 nan 8.300 nan 0.000 0.446 242 E N 4.365 124.692 120.200 0.213 0.000 2.081 242 E HA 0.541 4.920 4.350 0.047 0.000 0.276 242 E C -1.343 175.339 176.600 0.136 0.000 0.950 242 E CA -0.264 56.224 56.400 0.147 0.000 0.776 242 E CB 0.779 30.512 29.700 0.056 0.000 1.094 242 E HN 0.578 nan 8.360 nan 0.000 0.402 243 I N 4.325 125.008 120.570 0.189 0.000 2.389 243 I HA 0.157 4.355 4.170 0.047 0.000 0.288 243 I C -0.327 175.883 176.117 0.155 0.000 0.999 243 I CA -0.643 60.685 61.300 0.048 0.000 1.129 243 I CB 1.614 39.513 38.000 -0.168 0.000 1.288 243 I HN 0.585 nan 8.210 nan 0.000 0.444 244 D N 5.237 125.690 120.400 0.088 0.000 2.811 244 D HA -0.202 4.467 4.640 0.047 0.000 0.231 244 D C 1.157 177.516 176.300 0.098 0.000 1.157 244 D CA 1.680 55.751 54.000 0.117 0.000 0.716 244 D CB -0.866 40.043 40.800 0.181 0.000 1.077 244 D HN 1.164 nan 8.370 nan 0.000 0.428 245 G N -2.363 106.480 108.800 0.071 0.000 2.205 245 G HA2 -0.316 3.672 3.960 0.047 0.000 0.261 245 G HA3 -0.316 3.672 3.960 0.047 0.000 0.261 245 G C 0.367 175.274 174.900 0.012 0.000 0.980 245 G CA 0.339 45.463 45.100 0.040 0.000 0.632 245 G HN 0.604 nan 8.290 nan 0.000 0.533 246 V N 1.891 121.818 119.914 0.021 0.000 2.483 246 V HA 0.595 4.744 4.120 0.047 0.000 0.295 246 V C 0.769 176.723 176.094 -0.234 0.000 1.035 246 V CA -0.800 61.416 62.300 -0.139 0.000 0.896 246 V CB 1.795 33.493 31.823 -0.209 0.000 0.986 246 V HN 0.299 nan 8.190 nan 0.000 0.447 247 I N 5.093 125.487 120.570 -0.294 0.000 2.342 247 I HA 0.415 4.613 4.170 0.047 0.000 0.291 247 I C -0.833 175.082 176.117 -0.336 0.000 1.010 247 I CA -0.071 61.125 61.300 -0.173 0.000 1.308 247 I CB 0.544 38.502 38.000 -0.069 0.000 1.400 247 I HN 0.533 nan 8.210 nan 0.000 0.488 248 Y N 5.118 125.511 120.300 0.156 0.000 2.576 248 Y HA 0.469 5.044 4.550 0.042 0.000 0.346 248 Y C -0.627 175.338 175.900 0.109 0.000 1.018 248 Y CA -0.936 57.203 58.100 0.066 0.000 1.050 248 Y CB 1.795 40.223 38.460 -0.053 0.000 1.280 248 Y HN 0.346 nan 8.280 nan 0.000 0.474 249 F N 2.256 122.222 119.950 0.027 0.000 2.436 249 F HA 0.682 5.248 4.527 0.064 0.000 0.340 249 F C -1.709 173.985 175.800 -0.176 0.000 1.113 249 F CA -1.384 56.640 58.000 0.041 0.000 1.022 249 F CB 0.498 39.507 39.000 0.014 0.000 1.128 249 F HN 0.270 nan 8.300 nan 0.000 0.466 250 F N 4.017 123.542 119.950 -0.709 0.000 2.493 250 F HA 0.564 5.102 4.527 0.019 0.000 0.329 250 F C 0.771 176.120 175.800 -0.751 0.000 1.126 250 F CA -0.814 56.864 58.000 -0.537 0.000 0.937 250 F CB 1.511 40.239 39.000 -0.454 0.000 1.146 250 F HN 0.650 nan 8.300 nan 0.000 0.442 251 G N 0.960 109.645 108.800 -0.192 0.000 2.684 251 G HA2 0.313 4.301 3.960 0.047 0.000 0.255 251 G HA3 0.313 4.301 3.960 0.047 0.000 0.255 251 G C 0.995 175.875 174.900 -0.035 0.000 1.219 251 G CA -0.273 44.812 45.100 -0.026 0.000 0.901 251 G HN 0.710 nan 8.290 nan 0.000 0.548 252 V N -1.413 118.517 119.914 0.028 0.000 3.026 252 V HA -0.051 4.097 4.120 0.047 0.000 0.265 252 V C 1.619 177.726 176.094 0.021 0.000 1.121 252 V CA 1.960 64.274 62.300 0.023 0.000 1.142 252 V CB -0.656 31.194 31.823 0.045 0.000 0.730 252 V HN 0.671 nan 8.190 nan 0.000 0.503 253 D N 0.110 120.522 120.400 0.020 0.000 2.349 253 D HA 0.249 4.917 4.640 0.047 0.000 0.214 253 D C 1.663 177.990 176.300 0.044 0.000 1.063 253 D CA 0.589 54.613 54.000 0.041 0.000 0.847 253 D CB 0.270 41.084 40.800 0.023 0.000 0.933 253 D HN 0.715 nan 8.370 nan 0.000 0.513 254 G N -0.238 108.552 108.800 -0.016 0.000 2.199 254 G HA2 -0.272 3.716 3.960 0.047 0.000 0.254 254 G HA3 -0.272 3.716 3.960 0.047 0.000 0.254 254 G C 0.192 175.003 174.900 -0.148 0.000 0.982 254 G CA 0.236 45.310 45.100 -0.045 0.000 0.632 254 G HN 0.383 nan 8.290 nan 0.000 0.529 255 V N 1.805 121.566 119.914 -0.256 0.000 2.530 255 V HA 0.351 4.499 4.120 0.047 0.000 0.282 255 V C 1.062 177.016 176.094 -0.233 0.000 1.048 255 V CA -0.170 61.864 62.300 -0.443 0.000 0.997 255 V CB 1.575 33.193 31.823 -0.343 0.000 0.987 255 V HN 0.425 nan 8.190 nan 0.000 0.477 256 K N 3.431 123.644 120.400 -0.312 0.000 2.350 256 K HA 0.564 4.912 4.320 0.047 0.000 0.279 256 K C -0.130 176.335 176.600 -0.225 0.000 1.027 256 K CA 0.184 56.171 56.287 -0.499 0.000 0.969 256 K CB 0.642 32.813 32.500 -0.548 0.000 0.954 256 K HN 0.900 nan 8.250 nan 0.000 0.474 257 A N 0.000 122.759 122.820 -0.102 0.000 2.254 257 A HA 0.000 4.348 4.320 0.047 0.000 0.244 257 A CA 0.000 52.048 52.037 0.019 0.000 0.836 257 A CB 0.000 19.051 19.000 0.085 0.000 0.831 257 A HN 0.000 nan 8.150 nan 0.000 0.486