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 3btn_1_A DATA FIRST_RESID 8 DATA SEQUENCE ANYSVGLLDE GTNLGNVIDN YVYEHTLTGK NAFFVGDLGK IVKKHSQWQT DATA SEQUENCE VVAQIKPFYT VKCNSTPAVL EILAALGTGF ACSSKNEMAL VQELGVSPEN DATA SEQUENCE IIFTSPCKQV SQIKYAAKVG VNIMTCDNEI ELKKIARNHP NAKVLLHIAT DATA SEQUENCE EDXXXXXXXX MKFGTTLKNC RHLLECAKEL DVQIIGVKFH VSSACKEYQV DATA SEQUENCE YVHALSDARC VFDMAGEFGF TMNMLDIGGG FTGTEIQLEE VNHVISPLLD DATA SEQUENCE IYFPEGSGIQ IISEPGSYYV SSAFTLAVNI IAKKVVXXXX XXXXXXXXXX DATA SEQUENCE XXXAFVYYMN DGVYGSFASK LSXXXXTIPE VHKKXXXXXP LFTSSLWGPS DATA SEQUENCE CDELDQIVES CLLPELNVGD WLIFDNMGAD SFHEPSAFND FQRPAIYFMM DATA SEQUENCE SFSDWYEMQD AGITSDAMMK NFFFAPSC 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.350 177.584 -0.390 0.000 1.274 8 A CA 0.000 51.927 52.037 -0.184 0.000 0.836 8 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 9 N N 1.019 119.502 118.700 -0.362 0.000 2.269 9 N HA 0.758 5.498 4.740 0.001 0.000 0.304 9 N C -1.021 174.249 175.510 -0.400 0.000 1.072 9 N CA -0.549 52.290 53.050 -0.353 0.000 0.802 9 N CB 1.251 39.635 38.487 -0.171 0.000 1.348 9 N HN 0.660 nan 8.380 nan 0.000 0.484 10 Y N 0.955 121.238 120.300 -0.028 0.000 2.328 10 Y HA 0.490 5.040 4.550 0.001 0.000 0.337 10 Y C 0.747 176.686 175.900 0.064 0.000 0.966 10 Y CA -1.020 57.042 58.100 -0.064 0.000 1.136 10 Y CB 1.753 39.876 38.460 -0.561 0.000 1.170 10 Y HN 0.664 nan 8.280 nan 0.000 0.470 11 S N 2.329 118.192 115.700 0.273 0.000 2.462 11 S HA 0.710 5.180 4.470 0.001 0.000 0.294 11 S C -0.837 173.889 174.600 0.210 0.000 1.144 11 S CA -0.697 57.621 58.200 0.197 0.000 1.088 11 S CB 1.224 64.511 63.200 0.146 0.000 1.009 11 S HN 0.384 nan 8.310 nan 0.000 0.484 12 V N 3.163 123.106 119.914 0.049 0.000 2.378 12 V HA 0.634 4.754 4.120 0.001 0.000 0.288 12 V C 0.933 177.040 176.094 0.021 0.000 1.016 12 V CA -0.592 61.729 62.300 0.034 0.000 0.840 12 V CB 1.289 32.969 31.823 -0.239 0.000 0.994 12 V HN 1.112 nan 8.190 nan 0.000 0.431 13 G N 5.140 113.981 108.800 0.070 0.000 2.358 13 G HA2 0.515 4.475 3.960 0.001 0.000 0.273 13 G HA3 0.515 4.475 3.960 0.001 0.000 0.273 13 G C -0.467 174.358 174.900 -0.126 0.000 1.215 13 G CA -0.372 44.721 45.100 -0.010 0.000 0.910 13 G HN 0.623 nan 8.290 nan 0.000 0.467 14 L N 2.252 123.282 121.223 -0.322 0.000 2.326 14 L HA 0.410 4.750 4.340 0.001 0.000 0.278 14 L C 0.134 176.673 176.870 -0.552 0.000 1.092 14 L CA -0.449 53.982 54.840 -0.681 0.000 0.810 14 L CB 1.217 42.421 42.059 -1.425 0.000 1.153 14 L HN 0.231 nan 8.230 nan 0.000 0.439 15 L N 3.058 124.058 121.223 -0.373 0.000 2.333 15 L HA 0.416 4.756 4.340 0.001 0.000 0.280 15 L C -0.592 176.405 176.870 0.212 0.000 1.004 15 L CA -0.829 53.990 54.840 -0.035 0.000 0.820 15 L CB 1.735 43.790 42.059 -0.007 0.000 1.247 15 L HN 0.631 nan 8.230 nan 0.000 0.416 16 D N 0.057 120.681 120.400 0.373 0.000 2.595 16 D HA 0.162 4.802 4.640 0.001 0.000 0.268 16 D C 0.361 176.751 176.300 0.150 0.000 1.181 16 D CA -0.527 53.665 54.000 0.320 0.000 1.085 16 D CB 0.963 41.880 40.800 0.196 0.000 1.186 16 D HN 0.143 nan 8.370 nan 0.000 0.621 17 E N -2.275 117.984 120.200 0.097 0.000 2.431 17 E HA 0.210 4.561 4.350 0.001 0.000 0.200 17 E C 1.900 178.533 176.600 0.055 0.000 0.995 17 E CA 0.579 57.026 56.400 0.078 0.000 0.915 17 E CB 0.122 29.860 29.700 0.063 0.000 0.930 17 E HN 0.598 nan 8.360 nan 0.000 0.496 18 G N 0.067 108.897 108.800 0.051 0.000 2.572 18 G HA2 -0.061 3.899 3.960 0.001 0.000 0.216 18 G HA3 -0.061 3.899 3.960 0.001 0.000 0.216 18 G C 0.983 175.901 174.900 0.031 0.000 1.133 18 G CA 1.204 46.324 45.100 0.034 0.000 0.791 18 G HN 0.409 nan 8.290 nan 0.000 0.538 19 T N 0.110 114.689 114.554 0.042 0.000 2.856 19 T HA 0.552 4.903 4.350 0.001 0.000 0.283 19 T C -0.445 174.274 174.700 0.031 0.000 1.008 19 T CA -0.786 61.331 62.100 0.029 0.000 0.997 19 T CB 1.732 70.611 68.868 0.018 0.000 0.992 19 T HN 0.300 nan 8.240 nan 0.000 0.454 20 N N 3.306 122.020 118.700 0.024 0.000 2.701 20 N HA 0.338 5.078 4.740 0.001 0.000 0.290 20 N C 0.658 176.191 175.510 0.038 0.000 1.338 20 N CA -1.092 51.977 53.050 0.032 0.000 0.799 20 N CB 0.298 38.803 38.487 0.030 0.000 1.491 20 N HN 0.464 nan 8.380 nan 0.000 0.540 21 L N 0.088 121.341 121.223 0.050 0.000 2.046 21 L HA 0.178 4.519 4.340 0.001 0.000 0.208 21 L C 1.944 178.863 176.870 0.082 0.000 1.077 21 L CA 2.443 57.327 54.840 0.073 0.000 0.747 21 L CB -1.133 40.972 42.059 0.077 0.000 0.896 21 L HN 0.829 nan 8.230 nan 0.000 0.432 22 G N -0.426 108.414 108.800 0.067 0.000 2.469 22 G HA2 -0.333 3.627 3.960 0.001 0.000 0.220 22 G HA3 -0.333 3.627 3.960 0.001 0.000 0.220 22 G C 1.428 176.362 174.900 0.057 0.000 1.136 22 G CA 0.992 46.133 45.100 0.069 0.000 0.759 22 G HN 0.514 nan 8.290 nan 0.000 0.562 23 N N 0.376 119.092 118.700 0.026 0.000 2.142 23 N HA -0.092 4.649 4.740 0.001 0.000 0.186 23 N C 2.384 177.871 175.510 -0.038 0.000 1.023 23 N CA 1.282 54.326 53.050 -0.010 0.000 0.852 23 N CB -0.461 38.012 38.487 -0.024 0.000 0.998 23 N HN 0.234 nan 8.380 nan 0.000 0.424 24 V N 2.006 121.915 119.914 -0.009 0.000 2.295 24 V HA -0.175 3.945 4.120 0.001 0.000 0.246 24 V C 2.356 178.460 176.094 0.017 0.000 1.049 24 V CA 1.205 63.487 62.300 -0.030 0.000 1.024 24 V CB -0.501 31.380 31.823 0.095 0.000 0.648 24 V HN 0.162 nan 8.190 nan 0.000 0.447 25 I N 0.348 121.002 120.570 0.141 0.000 2.163 25 I HA -0.267 3.903 4.170 0.001 0.000 0.243 25 I C 2.328 178.488 176.117 0.072 0.000 1.085 25 I CA 1.770 63.202 61.300 0.219 0.000 1.347 25 I CB -0.554 37.574 38.000 0.213 0.000 1.044 25 I HN 0.317 nan 8.210 nan 0.000 0.408 26 D N 0.488 120.932 120.400 0.073 0.000 2.092 26 D HA -0.219 4.422 4.640 0.001 0.000 0.193 26 D C 1.860 178.120 176.300 -0.067 0.000 0.994 26 D CA 1.538 55.581 54.000 0.072 0.000 0.828 26 D CB -0.662 40.176 40.800 0.064 0.000 0.963 26 D HN 0.304 nan 8.370 nan 0.000 0.450 27 N N -0.264 118.326 118.700 -0.184 0.000 2.061 27 N HA -0.226 4.514 4.740 0.001 0.000 0.193 27 N C 1.790 177.038 175.510 -0.437 0.000 1.030 27 N CA 1.445 54.291 53.050 -0.340 0.000 0.856 27 N CB -0.383 37.785 38.487 -0.531 0.000 1.023 27 N HN 0.284 nan 8.380 nan 0.000 0.424 28 Y N -0.895 119.159 120.300 -0.410 0.000 2.337 28 Y HA 0.017 4.567 4.550 0.000 0.000 0.293 28 Y C 2.272 177.757 175.900 -0.693 0.000 1.123 28 Y CA 0.397 58.011 58.100 -0.809 0.000 1.201 28 Y CB 0.074 37.552 38.460 -1.636 0.000 1.011 28 Y HN -0.041 nan 8.280 nan 0.000 0.545 29 V N -0.495 119.179 119.914 -0.401 0.000 2.343 29 V HA -0.344 3.776 4.120 0.001 0.000 0.247 29 V C 1.970 177.893 176.094 -0.285 0.000 1.051 29 V CA 2.030 63.931 62.300 -0.663 0.000 1.036 29 V CB -0.814 30.431 31.823 -0.963 0.000 0.654 29 V HN 0.490 nan 8.190 nan 0.000 0.451 30 Y N 1.361 121.532 120.300 -0.216 0.000 2.097 30 Y HA -0.303 4.247 4.550 0.001 0.000 0.282 30 Y C 2.742 178.623 175.900 -0.031 0.000 1.152 30 Y CA 2.462 60.510 58.100 -0.088 0.000 1.136 30 Y CB -0.263 38.143 38.460 -0.089 0.000 0.975 30 Y HN 0.412 nan 8.280 nan 0.000 0.498 31 E N -1.173 119.039 120.200 0.020 0.000 2.118 31 E HA -0.303 4.047 4.350 0.001 0.000 0.195 31 E C 1.768 178.384 176.600 0.028 0.000 0.992 31 E CA 1.801 58.196 56.400 -0.008 0.000 0.804 31 E CB -0.381 29.365 29.700 0.077 0.000 0.741 31 E HN 0.656 nan 8.360 nan 0.000 0.458 32 H N -0.234 118.817 119.070 -0.031 0.000 2.428 32 H HA 0.028 4.585 4.556 0.001 0.000 0.296 32 H C 1.994 177.463 175.328 0.236 0.000 1.062 32 H CA 1.641 57.786 56.048 0.162 0.000 1.350 32 H CB -0.352 29.618 29.762 0.346 0.000 1.403 32 H HN 0.128 nan 8.280 nan 0.000 0.533 33 T N 0.708 115.434 114.554 0.287 0.000 2.751 33 T HA -0.139 4.211 4.350 0.001 0.000 0.268 33 T C 1.612 176.353 174.700 0.068 0.000 1.045 33 T CA 1.718 63.952 62.100 0.223 0.000 1.142 33 T CB -0.076 68.891 68.868 0.164 0.000 0.851 33 T HN 0.242 nan 8.240 nan 0.000 0.474 34 L N -1.995 119.208 121.223 -0.034 0.000 3.337 34 L HA 0.374 4.715 4.340 0.001 0.000 0.313 34 L C 0.469 177.297 176.870 -0.071 0.000 1.071 34 L CA 0.678 55.429 54.840 -0.147 0.000 1.192 34 L CB 0.205 42.037 42.059 -0.378 0.000 1.895 34 L HN 0.069 nan 8.230 nan 0.000 0.596 35 T N -1.265 113.267 114.554 -0.036 0.000 2.573 35 T HA 0.521 4.871 4.350 0.001 0.000 0.259 35 T C 1.107 175.799 174.700 -0.013 0.000 0.886 35 T CA 0.182 62.258 62.100 -0.040 0.000 1.110 35 T CB 1.180 69.998 68.868 -0.082 0.000 1.421 35 T HN 0.125 nan 8.240 nan 0.000 0.523 36 G N 0.074 108.855 108.800 -0.031 0.000 2.469 36 G HA2 -0.181 3.779 3.960 0.001 0.000 0.220 36 G HA3 -0.181 3.779 3.960 0.001 0.000 0.220 36 G C 0.658 175.590 174.900 0.053 0.000 1.136 36 G CA 1.857 46.957 45.100 0.000 0.000 0.759 36 G HN 0.782 nan 8.290 nan 0.000 0.562 37 K N -1.497 118.977 120.400 0.123 0.000 3.368 37 K HA -0.172 4.149 4.320 0.001 0.000 0.287 37 K C 0.149 176.947 176.600 0.329 0.000 1.316 37 K CA 0.536 57.015 56.287 0.320 0.000 0.841 37 K CB -1.729 30.860 32.500 0.148 0.000 1.492 37 K HN 0.433 nan 8.250 nan 0.000 0.511 38 N N 0.997 119.924 118.700 0.378 0.000 2.374 38 N HA 0.173 4.914 4.740 0.001 0.000 0.241 38 N C 0.021 175.888 175.510 0.594 0.000 1.262 38 N CA 0.935 54.215 53.050 0.383 0.000 0.880 38 N CB 0.686 39.363 38.487 0.317 0.000 1.105 38 N HN 0.372 nan 8.380 nan 0.000 0.438 39 A N 2.003 124.988 122.820 0.274 0.000 2.586 39 A HA 0.342 4.663 4.320 0.001 0.000 0.231 39 A C -0.311 177.375 177.584 0.171 0.000 1.055 39 A CA 0.452 52.574 52.037 0.142 0.000 0.756 39 A CB -0.678 18.286 19.000 -0.060 0.000 0.988 39 A HN 0.656 nan 8.150 nan 0.000 0.509 40 F N -1.191 118.718 119.950 -0.068 0.000 2.645 40 F HA 0.792 5.319 4.527 0.001 0.000 0.310 40 F C -1.271 174.366 175.800 -0.270 0.000 1.102 40 F CA -1.754 56.142 58.000 -0.172 0.000 0.952 40 F CB 1.043 39.943 39.000 -0.167 0.000 1.326 40 F HN 0.364 nan 8.300 nan 0.000 0.456 41 F N 1.337 121.297 119.950 0.017 0.000 2.458 41 F HA 0.727 5.254 4.527 0.001 0.000 0.330 41 F C -0.296 175.668 175.800 0.273 0.000 1.082 41 F CA -1.113 56.934 58.000 0.079 0.000 0.995 41 F CB 2.147 41.206 39.000 0.099 0.000 1.170 41 F HN 0.350 nan 8.300 nan 0.000 0.478 42 V N 1.776 122.002 119.914 0.521 0.000 2.495 42 V HA 0.688 4.808 4.120 0.001 0.000 0.298 42 V C 0.052 176.311 176.094 0.274 0.000 1.031 42 V CA -0.788 61.745 62.300 0.388 0.000 0.871 42 V CB 1.541 33.583 31.823 0.364 0.000 0.988 42 V HN 0.877 nan 8.190 nan 0.000 0.432 43 G N 1.761 110.611 108.800 0.084 0.000 2.422 43 G HA2 0.465 4.425 3.960 0.001 0.000 0.317 43 G HA3 0.465 4.425 3.960 0.001 0.000 0.317 43 G C -0.966 173.844 174.900 -0.149 0.000 1.210 43 G CA -0.297 44.548 45.100 -0.424 0.000 0.930 43 G HN 0.623 nan 8.290 nan 0.000 0.468 44 D N 3.035 123.282 120.400 -0.256 0.000 2.393 44 D HA 0.132 4.773 4.640 0.001 0.000 0.232 44 D C 1.463 177.686 176.300 -0.128 0.000 1.192 44 D CA -0.417 53.521 54.000 -0.103 0.000 0.882 44 D CB 0.956 41.719 40.800 -0.062 0.000 1.038 44 D HN 0.201 nan 8.370 nan 0.000 0.499 45 L N 2.761 123.961 121.223 -0.039 0.000 2.217 45 L HA 0.050 4.391 4.340 0.001 0.000 0.211 45 L C 2.364 179.214 176.870 -0.034 0.000 1.107 45 L CA 0.852 55.659 54.840 -0.055 0.000 0.783 45 L CB -0.028 42.013 42.059 -0.030 0.000 0.919 45 L HN 0.474 nan 8.230 nan 0.000 0.442 46 G N -0.265 108.534 108.800 -0.002 0.000 2.443 46 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 46 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 46 G C 1.693 176.595 174.900 0.005 0.000 1.131 46 G CA 0.327 45.431 45.100 0.007 0.000 0.775 46 G HN 0.250 nan 8.290 nan 0.000 0.547 47 K N -0.175 120.217 120.400 -0.013 0.000 2.097 47 K HA 0.052 4.372 4.320 0.001 0.000 0.206 47 K C 2.383 178.990 176.600 0.011 0.000 1.049 47 K CA 0.747 57.028 56.287 -0.009 0.000 0.933 47 K CB -0.177 32.303 32.500 -0.032 0.000 0.717 47 K HN 0.371 nan 8.250 nan 0.000 0.442 48 I N 0.106 120.680 120.570 0.006 0.000 2.252 48 I HA -0.250 3.921 4.170 0.001 0.000 0.245 48 I C 2.047 178.239 176.117 0.125 0.000 1.102 48 I CA 0.840 62.185 61.300 0.075 0.000 1.385 48 I CB -0.239 37.759 38.000 -0.005 0.000 1.064 48 I HN -0.066 nan 8.210 nan 0.000 0.414 49 V N 1.163 121.110 119.914 0.055 0.000 2.343 49 V HA -0.263 3.858 4.120 0.001 0.000 0.247 49 V C 2.417 178.591 176.094 0.133 0.000 1.051 49 V CA 1.802 64.148 62.300 0.077 0.000 1.036 49 V CB -0.709 31.124 31.823 0.017 0.000 0.654 49 V HN 0.396 nan 8.190 nan 0.000 0.451 50 K N -0.187 120.267 120.400 0.090 0.000 2.147 50 K HA -0.162 4.158 4.320 0.001 0.000 0.205 50 K C 2.239 178.901 176.600 0.104 0.000 1.049 50 K CA 0.987 57.323 56.287 0.082 0.000 0.936 50 K CB -0.184 32.342 32.500 0.043 0.000 0.722 50 K HN 0.308 nan 8.250 nan 0.000 0.446 51 K N 0.254 120.721 120.400 0.112 0.000 2.097 51 K HA -0.171 4.150 4.320 0.001 0.000 0.206 51 K C 2.050 178.844 176.600 0.323 0.000 1.049 51 K CA 1.495 57.828 56.287 0.077 0.000 0.933 51 K CB -0.390 32.026 32.500 -0.139 0.000 0.717 51 K HN 0.294 nan 8.250 nan 0.000 0.442 52 H N 1.065 120.348 119.070 0.355 0.000 2.363 52 H HA -0.043 4.513 4.556 0.001 0.000 0.301 52 H C 2.021 177.512 175.328 0.272 0.000 1.074 52 H CA 2.196 58.492 56.048 0.413 0.000 1.354 52 H CB 0.055 30.003 29.762 0.310 0.000 1.397 52 H HN 0.196 nan 8.280 nan 0.000 0.516 53 S N -0.437 115.371 115.700 0.181 0.000 2.428 53 S HA -0.195 4.275 4.470 0.001 0.000 0.230 53 S C 2.128 176.754 174.600 0.043 0.000 1.014 53 S CA 0.997 59.237 58.200 0.068 0.000 0.957 53 S CB -0.270 62.976 63.200 0.076 0.000 0.784 53 S HN 0.621 nan 8.310 nan 0.000 0.499 54 Q N 0.428 120.280 119.800 0.086 0.000 2.077 54 Q HA -0.207 4.133 4.340 0.001 0.000 0.206 54 Q C 1.941 177.968 176.000 0.044 0.000 0.989 54 Q CA 1.832 57.679 55.803 0.074 0.000 0.853 54 Q CB -0.382 28.428 28.738 0.120 0.000 0.907 54 Q HN 0.813 nan 8.270 nan 0.000 0.418 55 W N 1.227 122.488 121.300 -0.065 0.000 2.317 55 W HA -0.258 4.402 4.660 0.000 0.000 0.318 55 W C 1.780 178.159 176.519 -0.232 0.000 1.227 55 W CA 2.039 59.251 57.345 -0.222 0.000 1.269 55 W CB -0.321 28.940 29.460 -0.331 0.000 1.155 55 W HN 0.382 nan 8.180 nan 0.000 0.484 56 Q N -0.799 118.966 119.800 -0.059 0.000 2.119 56 Q HA -0.153 4.187 4.340 0.001 0.000 0.201 56 Q C 2.133 178.061 176.000 -0.119 0.000 0.972 56 Q CA 2.319 58.071 55.803 -0.085 0.000 0.847 56 Q CB -0.412 28.273 28.738 -0.089 0.000 0.903 56 Q HN 0.148 nan 8.270 nan 0.000 0.433 57 T N 0.244 114.736 114.554 -0.104 0.000 2.708 57 T HA -0.115 4.236 4.350 0.001 0.000 0.266 57 T C 1.939 176.548 174.700 -0.152 0.000 1.037 57 T CA 1.422 63.462 62.100 -0.099 0.000 1.146 57 T CB -0.116 68.712 68.868 -0.067 0.000 0.865 57 T HN 0.058 nan 8.240 nan 0.000 0.435 58 V N 1.172 120.951 119.914 -0.226 0.000 2.446 58 V HA 0.044 4.165 4.120 0.001 0.000 0.244 58 V C 1.283 177.160 176.094 -0.362 0.000 1.039 58 V CA 0.895 63.029 62.300 -0.276 0.000 1.045 58 V CB -0.108 31.530 31.823 -0.308 0.000 0.681 58 V HN 0.503 nan 8.190 nan 0.000 0.459 59 V N -2.549 117.044 119.914 -0.535 0.000 2.468 59 V HA 0.716 4.837 4.120 0.001 0.000 0.256 59 V C 1.060 176.946 176.094 -0.345 0.000 0.998 59 V CA -0.058 61.928 62.300 -0.524 0.000 1.114 59 V CB 0.062 31.373 31.823 -0.854 0.000 1.378 59 V HN 0.145 nan 8.190 nan 0.000 0.573 60 A N 2.021 124.728 122.820 -0.190 0.000 2.024 60 A HA -0.155 4.166 4.320 0.001 0.000 0.220 60 A C 2.050 179.627 177.584 -0.011 0.000 1.164 60 A CA 2.052 54.044 52.037 -0.076 0.000 0.643 60 A CB -0.133 18.834 19.000 -0.055 0.000 0.806 60 A HN 0.900 nan 8.150 nan 0.000 0.451 61 Q N -0.018 119.767 119.800 -0.026 0.000 2.403 61 Q HA 0.144 4.484 4.340 0.001 0.000 0.203 61 Q C 0.133 176.172 176.000 0.064 0.000 0.932 61 Q CA 0.384 56.198 55.803 0.020 0.000 0.945 61 Q CB -0.419 28.322 28.738 0.005 0.000 1.045 61 Q HN 0.618 nan 8.270 nan 0.000 0.511 62 I N 2.216 122.846 120.570 0.101 0.000 2.321 62 I HA 0.273 4.444 4.170 0.001 0.000 0.291 62 I C -0.040 176.286 176.117 0.349 0.000 0.998 62 I CA -0.688 60.736 61.300 0.207 0.000 1.227 62 I CB 1.430 39.558 38.000 0.212 0.000 1.368 62 I HN -0.067 nan 8.210 nan 0.000 0.466 63 K N 9.212 129.754 120.400 0.236 0.000 2.276 63 K HA 0.375 4.696 4.320 0.001 0.000 0.285 63 K C -2.462 174.214 176.600 0.127 0.000 1.062 63 K CA -1.498 54.897 56.287 0.179 0.000 0.918 63 K CB 0.999 33.617 32.500 0.196 0.000 1.055 63 K HN 0.219 nan 8.250 nan 0.000 0.477 64 P HA 0.172 nan 4.420 nan 0.000 0.284 64 P C -1.161 176.004 177.300 -0.225 0.000 1.253 64 P CA -0.305 62.610 63.100 -0.307 0.000 0.800 64 P CB 0.524 31.739 31.700 -0.808 0.000 0.961 65 F N 2.236 122.044 119.950 -0.237 0.000 2.382 65 F HA 0.247 4.775 4.527 0.001 0.000 0.361 65 F C 0.453 176.142 175.800 -0.185 0.000 1.109 65 F CA -0.911 56.947 58.000 -0.238 0.000 1.031 65 F CB 0.577 39.494 39.000 -0.138 0.000 1.234 65 F HN 0.260 nan 8.300 nan 0.000 0.445 66 Y N 2.815 122.906 120.300 -0.349 0.000 2.632 66 Y HA 0.083 4.633 4.550 0.001 0.000 0.329 66 Y C 0.704 176.623 175.900 0.032 0.000 1.174 66 Y CA -0.019 57.973 58.100 -0.181 0.000 1.469 66 Y CB 0.400 38.620 38.460 -0.399 0.000 1.242 66 Y HN 0.516 nan 8.280 nan 0.000 0.540 67 T N 7.744 121.964 114.554 -0.556 0.000 2.848 67 T HA 0.076 4.427 4.350 0.001 0.000 0.283 67 T C 1.526 175.770 174.700 -0.759 0.000 0.919 67 T CA -0.156 61.668 62.100 -0.460 0.000 1.071 67 T CB -0.113 68.601 68.868 -0.257 0.000 0.912 67 T HN 0.703 nan 8.240 nan 0.000 0.570 68 V N 3.914 123.615 119.914 -0.356 0.000 2.380 68 V HA -0.228 3.893 4.120 0.001 0.000 0.251 68 V C 2.586 178.627 176.094 -0.088 0.000 1.063 68 V CA 1.705 63.945 62.300 -0.099 0.000 1.055 68 V CB -0.446 31.435 31.823 0.097 0.000 0.657 68 V HN 0.773 nan 8.190 nan 0.000 0.455 69 K N -0.853 119.496 120.400 -0.085 0.000 2.211 69 K HA -0.240 4.080 4.320 0.001 0.000 0.204 69 K C 2.257 178.837 176.600 -0.032 0.000 1.047 69 K CA 1.617 57.890 56.287 -0.024 0.000 0.935 69 K CB -0.469 32.026 32.500 -0.007 0.000 0.728 69 K HN 0.580 nan 8.250 nan 0.000 0.452 70 C N 1.053 120.295 119.300 -0.097 0.000 2.413 70 C HA -0.068 4.392 4.460 0.001 0.000 0.276 70 C C 0.584 175.556 174.990 -0.030 0.000 1.248 70 C CA 0.939 59.934 59.018 -0.038 0.000 1.742 70 C CB -0.720 26.995 27.740 -0.041 0.000 2.017 70 C HN 0.547 nan 8.230 nan 0.000 0.481 71 N N -1.180 117.521 118.700 0.001 0.000 2.905 71 N HA 0.065 4.805 4.740 0.001 0.000 0.255 71 N C -0.264 175.251 175.510 0.009 0.000 1.199 71 N CA 0.567 53.549 53.050 -0.113 0.000 0.911 71 N CB 1.065 39.386 38.487 -0.278 0.000 1.550 71 N HN 0.347 nan 8.380 nan 0.000 0.599 72 S N 0.694 116.368 115.700 -0.043 0.000 2.575 72 S HA 0.091 4.561 4.470 0.001 0.000 0.237 72 S C 0.658 175.237 174.600 -0.036 0.000 0.975 72 S CA -0.311 57.899 58.200 0.017 0.000 0.960 72 S CB -0.077 63.136 63.200 0.023 0.000 0.822 72 S HN 0.445 nan 8.310 nan 0.000 0.472 73 T N 4.012 118.497 114.554 -0.116 0.000 2.871 73 T HA 0.160 4.511 4.350 0.001 0.000 0.296 73 T C -1.662 172.977 174.700 -0.103 0.000 0.998 73 T CA -0.870 61.176 62.100 -0.090 0.000 1.162 73 T CB 0.587 69.366 68.868 -0.147 0.000 0.947 73 T HN 0.124 nan 8.240 nan 0.000 0.536 74 P HA 0.026 nan 4.420 nan 0.000 0.220 74 P C 1.218 178.380 177.300 -0.230 0.000 1.148 74 P CA 0.724 63.770 63.100 -0.091 0.000 0.803 74 P CB 0.059 31.775 31.700 0.027 0.000 0.782 75 A N -0.509 121.970 122.820 -0.569 0.000 1.933 75 A HA -0.159 4.161 4.320 0.001 0.000 0.218 75 A C 2.298 179.723 177.584 -0.263 0.000 1.175 75 A CA 1.716 53.212 52.037 -0.903 0.000 0.628 75 A CB -1.685 16.406 19.000 -1.515 0.000 0.814 75 A HN 0.034 nan 8.150 nan 0.000 0.444 76 V N 0.128 119.907 119.914 -0.225 0.000 2.295 76 V HA -0.247 3.874 4.120 0.001 0.000 0.246 76 V C 2.556 178.529 176.094 -0.201 0.000 1.049 76 V CA 1.946 64.135 62.300 -0.184 0.000 1.024 76 V CB -0.708 31.006 31.823 -0.181 0.000 0.648 76 V HN 0.576 nan 8.190 nan 0.000 0.447 77 L N -0.509 120.627 121.223 -0.144 0.000 2.093 77 L HA -0.172 4.168 4.340 0.001 0.000 0.208 77 L C 2.547 179.378 176.870 -0.066 0.000 1.085 77 L CA 1.590 56.371 54.840 -0.098 0.000 0.755 77 L CB -0.594 41.363 42.059 -0.169 0.000 0.904 77 L HN 0.399 nan 8.230 nan 0.000 0.435 78 E N 0.218 120.403 120.200 -0.026 0.000 2.072 78 E HA -0.224 4.126 4.350 0.001 0.000 0.191 78 E C 2.246 178.874 176.600 0.046 0.000 0.985 78 E CA 0.988 57.432 56.400 0.074 0.000 0.801 78 E CB -0.039 29.819 29.700 0.262 0.000 0.750 78 E HN 0.418 nan 8.360 nan 0.000 0.452 79 I N 1.022 121.585 120.570 -0.011 0.000 2.163 79 I HA -0.313 3.858 4.170 0.001 0.000 0.243 79 I C 2.065 178.048 176.117 -0.223 0.000 1.085 79 I CA 1.197 62.378 61.300 -0.199 0.000 1.347 79 I CB 0.091 37.911 38.000 -0.300 0.000 1.044 79 I HN 0.105 nan 8.210 nan 0.000 0.408 80 L N 0.271 121.345 121.223 -0.249 0.000 2.093 80 L HA -0.169 4.172 4.340 0.001 0.000 0.208 80 L C 2.759 179.512 176.870 -0.195 0.000 1.085 80 L CA 1.127 55.742 54.840 -0.375 0.000 0.755 80 L CB -0.855 40.876 42.059 -0.547 0.000 0.904 80 L HN 0.293 nan 8.230 nan 0.000 0.435 81 A N 0.277 123.162 122.820 0.108 0.000 1.883 81 A HA -0.205 4.115 4.320 0.001 0.000 0.217 81 A C 2.529 180.092 177.584 -0.036 0.000 1.186 81 A CA 1.883 54.008 52.037 0.146 0.000 0.624 81 A CB -0.750 18.331 19.000 0.135 0.000 0.822 81 A HN 0.395 nan 8.150 nan 0.000 0.444 82 A N -0.618 122.159 122.820 -0.071 0.000 1.969 82 A HA 0.051 4.372 4.320 0.001 0.000 0.218 82 A C 2.034 179.533 177.584 -0.142 0.000 1.169 82 A CA 1.341 53.325 52.037 -0.088 0.000 0.635 82 A CB -0.515 18.430 19.000 -0.092 0.000 0.810 82 A HN 0.469 nan 8.150 nan 0.000 0.445 83 L N -1.605 119.474 121.223 -0.240 0.000 2.478 83 L HA 0.128 4.469 4.340 0.001 0.000 0.223 83 L C 1.731 178.394 176.870 -0.344 0.000 1.140 83 L CA 0.730 55.364 54.840 -0.343 0.000 0.842 83 L CB -0.087 41.596 42.059 -0.627 0.000 0.953 83 L HN 0.595 nan 8.230 nan 0.000 0.452 84 G N -0.362 108.277 108.800 -0.269 0.000 2.168 84 G HA2 -0.240 3.721 3.960 0.001 0.000 0.197 84 G HA3 -0.240 3.721 3.960 0.001 0.000 0.197 84 G C 0.438 175.180 174.900 -0.263 0.000 0.997 84 G CA 0.103 45.096 45.100 -0.180 0.000 0.658 84 G HN 0.338 nan 8.290 nan 0.000 0.513 85 T N -0.346 113.954 114.554 -0.423 0.000 2.856 85 T HA 0.574 4.924 4.350 0.001 0.000 0.306 85 T C 1.324 175.554 174.700 -0.783 0.000 1.062 85 T CA 0.729 62.468 62.100 -0.603 0.000 1.083 85 T CB 1.691 70.087 68.868 -0.786 0.000 0.984 85 T HN 1.413 nan 8.240 nan 0.000 0.542 86 G N 0.323 108.448 108.800 -1.125 0.000 2.508 86 G HA2 0.564 4.525 3.960 0.001 0.000 0.278 86 G HA3 0.564 4.525 3.960 0.001 0.000 0.278 86 G C -1.160 172.962 174.900 -1.297 0.000 1.389 86 G CA -0.990 43.315 45.100 -1.325 0.000 1.050 86 G HN 0.660 nan 8.290 nan 0.000 0.522 87 F N -0.834 119.075 119.950 -0.069 0.000 2.574 87 F HA 0.589 5.116 4.527 0.001 0.000 0.313 87 F C 0.297 176.260 175.800 0.272 0.000 1.130 87 F CA -0.755 57.322 58.000 0.127 0.000 0.936 87 F CB 2.388 41.437 39.000 0.082 0.000 1.219 87 F HN 0.596 nan 8.300 nan 0.000 0.445 88 A N 2.456 125.444 122.820 0.279 0.000 2.271 88 A HA 0.732 5.052 4.320 0.001 0.000 0.317 88 A C -1.027 176.653 177.584 0.160 0.000 1.245 88 A CA -0.443 51.713 52.037 0.199 0.000 0.857 88 A CB 0.371 19.422 19.000 0.085 0.000 1.175 88 A HN 0.848 nan 8.150 nan 0.000 0.512 89 C N 1.560 120.978 119.300 0.197 0.000 2.456 89 C HA 0.680 5.140 4.460 0.001 0.000 0.325 89 C C 1.380 176.524 174.990 0.257 0.000 1.217 89 C CA 0.051 59.180 59.018 0.185 0.000 1.687 89 C CB 1.632 29.476 27.740 0.174 0.000 2.270 89 C HN 0.987 nan 8.230 nan 0.000 0.499 90 S N -0.062 115.757 115.700 0.199 0.000 2.730 90 S HA 0.341 4.811 4.470 0.001 0.000 0.244 90 S C 0.030 174.797 174.600 0.278 0.000 1.022 90 S CA -0.074 58.271 58.200 0.242 0.000 1.014 90 S CB -0.165 63.081 63.200 0.077 0.000 0.963 90 S HN 1.021 nan 8.310 nan 0.000 0.540 91 S N 0.419 116.226 115.700 0.179 0.000 2.656 91 S HA 0.516 4.986 4.470 0.001 0.000 0.273 91 S C 0.296 174.810 174.600 -0.144 0.000 1.168 91 S CA -0.621 57.616 58.200 0.063 0.000 0.817 91 S CB 1.595 64.810 63.200 0.025 0.000 1.146 91 S HN 0.140 nan 8.310 nan 0.000 0.475 92 K N 0.736 120.989 120.400 -0.245 0.000 2.097 92 K HA -0.023 4.297 4.320 0.001 0.000 0.205 92 K C 1.336 177.687 176.600 -0.415 0.000 1.050 92 K CA 1.544 57.538 56.287 -0.488 0.000 0.938 92 K CB -0.396 31.719 32.500 -0.641 0.000 0.718 92 K HN 0.558 nan 8.250 nan 0.000 0.442 93 N N 0.951 119.500 118.700 -0.252 0.000 2.331 93 N HA -0.112 4.628 4.740 0.001 0.000 0.180 93 N C 1.344 176.794 175.510 -0.099 0.000 1.019 93 N CA 1.072 54.016 53.050 -0.176 0.000 0.881 93 N CB 0.089 38.508 38.487 -0.114 0.000 0.972 93 N HN 0.403 nan 8.380 nan 0.000 0.435 94 E N 0.742 120.905 120.200 -0.062 0.000 2.077 94 E HA -0.107 4.243 4.350 0.001 0.000 0.193 94 E C 1.998 178.590 176.600 -0.013 0.000 0.989 94 E CA 0.965 57.354 56.400 -0.018 0.000 0.800 94 E CB -0.047 29.668 29.700 0.026 0.000 0.746 94 E HN 0.334 nan 8.360 nan 0.000 0.452 95 M N 0.370 119.958 119.600 -0.020 0.000 2.117 95 M HA -0.146 4.334 4.480 0.001 0.000 0.262 95 M C 2.501 178.841 176.300 0.067 0.000 1.065 95 M CA 1.399 56.726 55.300 0.046 0.000 1.114 95 M CB -0.230 32.433 32.600 0.105 0.000 1.361 95 M HN 0.133 nan 8.290 nan 0.000 0.408 96 A N 0.231 123.066 122.820 0.024 0.000 1.930 96 A HA -0.134 4.186 4.320 0.001 0.000 0.217 96 A C 2.070 179.654 177.584 -0.001 0.000 1.175 96 A CA 1.217 53.288 52.037 0.057 0.000 0.627 96 A CB -0.689 18.277 19.000 -0.057 0.000 0.815 96 A HN 0.438 nan 8.150 nan 0.000 0.443 97 L N -0.213 120.989 121.223 -0.036 0.000 2.056 97 L HA -0.061 4.279 4.340 0.001 0.000 0.207 97 L C 2.328 179.139 176.870 -0.097 0.000 1.078 97 L CA 1.809 56.617 54.840 -0.054 0.000 0.749 97 L CB -0.620 41.407 42.059 -0.053 0.000 0.901 97 L HN 0.124 nan 8.230 nan 0.000 0.433 98 V N -0.469 119.368 119.914 -0.128 0.000 2.295 98 V HA -0.301 3.820 4.120 0.001 0.000 0.246 98 V C 2.648 178.646 176.094 -0.160 0.000 1.049 98 V CA 1.881 64.031 62.300 -0.250 0.000 1.024 98 V CB -0.480 31.192 31.823 -0.251 0.000 0.648 98 V HN 0.560 nan 8.190 nan 0.000 0.447 99 Q N 0.111 119.873 119.800 -0.063 0.000 2.124 99 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 99 Q C 2.181 178.163 176.000 -0.031 0.000 0.977 99 Q CA 2.120 57.907 55.803 -0.027 0.000 0.850 99 Q CB -0.277 28.471 28.738 0.015 0.000 0.901 99 Q HN 0.737 nan 8.270 nan 0.000 0.429 100 E N -0.565 119.616 120.200 -0.031 0.000 2.153 100 E HA -0.159 4.191 4.350 0.001 0.000 0.194 100 E C 1.389 177.966 176.600 -0.038 0.000 0.988 100 E CA 0.905 57.289 56.400 -0.026 0.000 0.811 100 E CB -0.047 29.640 29.700 -0.022 0.000 0.746 100 E HN 0.439 nan 8.360 nan 0.000 0.466 101 L N -0.890 120.292 121.223 -0.068 0.000 2.552 101 L HA 0.149 4.489 4.340 0.001 0.000 0.227 101 L C 1.509 178.346 176.870 -0.055 0.000 1.146 101 L CA 0.587 55.386 54.840 -0.068 0.000 0.858 101 L CB 0.163 42.151 42.059 -0.117 0.000 0.969 101 L HN 0.446 nan 8.230 nan 0.000 0.451 102 G N -0.508 108.261 108.800 -0.053 0.000 2.168 102 G HA2 -0.211 3.750 3.960 0.001 0.000 0.197 102 G HA3 -0.211 3.750 3.960 0.001 0.000 0.197 102 G C 0.166 175.048 174.900 -0.029 0.000 0.997 102 G CA -0.245 44.836 45.100 -0.031 0.000 0.658 102 G HN 0.028 nan 8.290 nan 0.000 0.513 103 V N 2.342 122.223 119.914 -0.056 0.000 2.585 103 V HA 0.469 4.590 4.120 0.001 0.000 0.296 103 V C 1.401 177.503 176.094 0.013 0.000 1.035 103 V CA 0.500 62.789 62.300 -0.018 0.000 1.084 103 V CB 1.352 33.134 31.823 -0.069 0.000 0.953 103 V HN 1.025 nan 8.190 nan 0.000 0.483 104 S N 6.841 122.563 115.700 0.036 0.000 2.592 104 S HA 0.317 4.788 4.470 0.001 0.000 0.271 104 S C -1.373 173.265 174.600 0.064 0.000 1.326 104 S CA -1.073 57.150 58.200 0.038 0.000 1.024 104 S CB 1.266 64.486 63.200 0.033 0.000 0.921 104 S HN 0.598 nan 8.310 nan 0.000 0.527 105 P HA -0.031 nan 4.420 nan 0.000 0.220 105 P C 1.046 178.409 177.300 0.105 0.000 1.148 105 P CA 0.922 64.063 63.100 0.069 0.000 0.803 105 P CB -0.334 31.386 31.700 0.034 0.000 0.782 106 E N -0.892 119.367 120.200 0.098 0.000 2.418 106 E HA -0.047 4.304 4.350 0.001 0.000 0.197 106 E C 1.101 177.811 176.600 0.184 0.000 1.026 106 E CA 0.537 57.009 56.400 0.120 0.000 0.862 106 E CB -1.360 28.394 29.700 0.090 0.000 0.799 106 E HN 0.444 nan 8.360 nan 0.000 0.518 107 N N 0.145 118.950 118.700 0.175 0.000 2.320 107 N HA 0.302 5.043 4.740 0.001 0.000 0.237 107 N C -0.548 175.155 175.510 0.320 0.000 1.129 107 N CA 0.090 53.252 53.050 0.187 0.000 0.854 107 N CB 0.482 38.991 38.487 0.037 0.000 1.083 107 N HN 0.364 nan 8.380 nan 0.000 0.504 108 I N 1.655 122.444 120.570 0.364 0.000 2.466 108 I HA 0.341 4.511 4.170 0.001 0.000 0.289 108 I C -0.532 175.770 176.117 0.309 0.000 1.026 108 I CA -0.861 60.654 61.300 0.359 0.000 1.078 108 I CB 2.406 40.549 38.000 0.237 0.000 1.249 108 I HN -0.106 nan 8.210 nan 0.000 0.429 109 I N 5.303 126.048 120.570 0.292 0.000 2.493 109 I HA 0.493 4.664 4.170 0.001 0.000 0.298 109 I C -1.850 174.397 176.117 0.218 0.000 0.998 109 I CA -0.475 60.909 61.300 0.139 0.000 1.137 109 I CB 2.073 40.019 38.000 -0.090 0.000 1.310 109 I HN 0.440 nan 8.210 nan 0.000 0.445 110 F N 6.839 126.796 119.950 0.011 0.000 2.361 110 F HA 0.483 5.010 4.527 0.001 0.000 0.364 110 F C 0.589 176.373 175.800 -0.027 0.000 1.120 110 F CA -1.077 56.935 58.000 0.021 0.000 1.102 110 F CB 0.927 39.957 39.000 0.050 0.000 1.183 110 F HN 0.607 nan 8.300 nan 0.000 0.476 111 T N 0.620 115.136 114.554 -0.064 0.000 3.182 111 T HA 0.179 4.529 4.350 0.001 0.000 0.277 111 T C 0.599 175.115 174.700 -0.307 0.000 1.013 111 T CA -0.138 61.837 62.100 -0.209 0.000 0.900 111 T CB -0.430 68.367 68.868 -0.118 0.000 1.098 111 T HN 0.495 nan 8.240 nan 0.000 0.543 112 S N 2.776 118.194 115.700 -0.471 0.000 2.533 112 S HA 0.229 4.699 4.470 0.001 0.000 0.282 112 S C -1.511 172.850 174.600 -0.400 0.000 1.304 112 S CA -1.096 56.898 58.200 -0.343 0.000 1.063 112 S CB 0.861 63.929 63.200 -0.220 0.000 0.881 112 S HN 0.107 nan 8.310 nan 0.000 0.493 113 P HA 0.139 nan 4.420 nan 0.000 0.233 113 P C 0.118 177.241 177.300 -0.294 0.000 1.167 113 P CA 0.308 63.113 63.100 -0.491 0.000 0.770 113 P CB 0.017 31.084 31.700 -1.054 0.000 0.837 114 C N 1.426 120.596 119.300 -0.216 0.000 2.814 114 C HA 0.364 4.825 4.460 0.001 0.000 0.269 114 C C -0.007 174.938 174.990 -0.075 0.000 1.090 114 C CA -0.937 58.017 59.018 -0.107 0.000 1.492 114 C CB -1.317 26.391 27.740 -0.054 0.000 1.825 114 C HN 0.016 nan 8.230 nan 0.000 0.442 115 K N 3.386 123.730 120.400 -0.092 0.000 2.276 115 K HA 0.304 4.625 4.320 0.001 0.000 0.283 115 K C 0.046 176.685 176.600 0.065 0.000 1.044 115 K CA 0.102 56.382 56.287 -0.011 0.000 0.944 115 K CB 0.962 33.406 32.500 -0.093 0.000 1.012 115 K HN 0.668 nan 8.250 nan 0.000 0.472 116 Q N 1.399 121.274 119.800 0.125 0.000 2.230 116 Q HA 0.087 4.427 4.340 0.001 0.000 0.248 116 Q C 1.180 177.249 176.000 0.115 0.000 0.915 116 Q CA -0.453 55.408 55.803 0.096 0.000 0.900 116 Q CB 1.698 30.485 28.738 0.080 0.000 1.229 116 Q HN 0.399 nan 8.270 nan 0.000 0.439 117 V N 1.579 121.542 119.914 0.082 0.000 2.317 117 V HA -0.340 3.781 4.120 0.001 0.000 0.251 117 V C 2.078 178.225 176.094 0.089 0.000 1.065 117 V CA 2.641 64.990 62.300 0.081 0.000 1.049 117 V CB -0.638 31.218 31.823 0.055 0.000 0.651 117 V HN 0.935 nan 8.190 nan 0.000 0.450 118 S N -0.845 114.900 115.700 0.075 0.000 2.453 118 S HA -0.196 4.275 4.470 0.001 0.000 0.231 118 S C 1.784 176.441 174.600 0.095 0.000 1.005 118 S CA 1.044 59.287 58.200 0.070 0.000 0.949 118 S CB -0.323 62.904 63.200 0.044 0.000 0.774 118 S HN 0.713 nan 8.310 nan 0.000 0.510 119 Q N 0.950 120.815 119.800 0.109 0.000 2.079 119 Q HA 0.102 4.442 4.340 0.001 0.000 0.200 119 Q C 2.086 178.183 176.000 0.161 0.000 0.974 119 Q CA 1.495 57.357 55.803 0.100 0.000 0.840 119 Q CB -0.490 28.349 28.738 0.168 0.000 0.898 119 Q HN 0.577 nan 8.270 nan 0.000 0.430 120 I N 0.638 121.352 120.570 0.241 0.000 2.252 120 I HA -0.264 3.906 4.170 0.001 0.000 0.245 120 I C 2.132 178.324 176.117 0.126 0.000 1.102 120 I CA 1.236 62.692 61.300 0.260 0.000 1.385 120 I CB -0.095 38.044 38.000 0.231 0.000 1.064 120 I HN 0.095 nan 8.210 nan 0.000 0.414 121 K N -0.355 120.095 120.400 0.084 0.000 2.167 121 K HA -0.169 4.152 4.320 0.001 0.000 0.203 121 K C 2.139 178.722 176.600 -0.027 0.000 1.052 121 K CA 1.022 57.311 56.287 0.004 0.000 0.956 121 K CB -0.215 32.300 32.500 0.025 0.000 0.735 121 K HN 0.206 nan 8.250 nan 0.000 0.451 122 Y N 1.759 122.015 120.300 -0.073 0.000 2.081 122 Y HA -0.337 4.213 4.550 0.001 0.000 0.280 122 Y C 2.180 178.003 175.900 -0.128 0.000 1.163 122 Y CA 1.725 59.764 58.100 -0.102 0.000 1.135 122 Y CB -0.527 37.864 38.460 -0.115 0.000 0.970 122 Y HN 0.051 nan 8.280 nan 0.000 0.498 123 A N 0.723 123.445 122.820 -0.163 0.000 1.892 123 A HA -0.252 4.068 4.320 0.001 0.000 0.218 123 A C 2.451 179.853 177.584 -0.302 0.000 1.188 123 A CA 2.534 54.451 52.037 -0.200 0.000 0.631 123 A CB -1.684 17.366 19.000 0.082 0.000 0.822 123 A HN 0.709 nan 8.150 nan 0.000 0.447 124 A N -0.489 122.024 122.820 -0.512 0.000 1.902 124 A HA -0.175 4.145 4.320 0.001 0.000 0.217 124 A C 2.138 179.477 177.584 -0.409 0.000 1.181 124 A CA 2.078 53.617 52.037 -0.830 0.000 0.623 124 A CB -0.463 18.040 19.000 -0.828 0.000 0.818 124 A HN 0.592 nan 8.150 nan 0.000 0.443 125 K N 0.017 120.210 120.400 -0.346 0.000 2.097 125 K HA -0.107 4.213 4.320 0.001 0.000 0.206 125 K C 1.546 177.968 176.600 -0.296 0.000 1.049 125 K CA 1.803 57.926 56.287 -0.273 0.000 0.933 125 K CB -0.218 32.132 32.500 -0.250 0.000 0.717 125 K HN 0.477 nan 8.250 nan 0.000 0.442 126 V N -2.958 116.695 119.914 -0.435 0.000 3.647 126 V HA 0.360 4.480 4.120 0.001 0.000 0.279 126 V C 0.803 176.776 176.094 -0.203 0.000 1.314 126 V CA 0.467 62.554 62.300 -0.354 0.000 1.125 126 V CB -0.154 31.338 31.823 -0.551 0.000 0.907 126 V HN 0.424 nan 8.190 nan 0.000 0.434 127 G N 0.206 108.906 108.800 -0.166 0.000 2.136 127 G HA2 -0.207 3.753 3.960 0.001 0.000 0.242 127 G HA3 -0.207 3.753 3.960 0.001 0.000 0.242 127 G C 0.041 174.950 174.900 0.015 0.000 0.989 127 G CA 0.105 45.171 45.100 -0.057 0.000 0.682 127 G HN 0.873 nan 8.290 nan 0.000 0.522 128 V N 1.400 121.322 119.914 0.014 0.000 2.389 128 V HA 0.245 4.365 4.120 0.001 0.000 0.264 128 V C 1.075 177.305 176.094 0.226 0.000 1.049 128 V CA -0.066 62.292 62.300 0.097 0.000 0.932 128 V CB 1.206 33.070 31.823 0.068 0.000 1.011 128 V HN 0.351 nan 8.190 nan 0.000 0.475 129 N N 3.927 122.721 118.700 0.157 0.000 2.415 129 N HA 0.221 4.962 4.740 0.001 0.000 0.174 129 N C 0.427 175.914 175.510 -0.039 0.000 1.048 129 N CA 0.389 53.475 53.050 0.060 0.000 0.895 129 N CB 0.435 38.947 38.487 0.041 0.000 1.036 129 N HN 0.539 nan 8.380 nan 0.000 0.449 130 I N 2.769 123.354 120.570 0.025 0.000 2.352 130 I HA 0.206 4.376 4.170 0.001 0.000 0.290 130 I C 0.215 176.334 176.117 0.003 0.000 1.036 130 I CA -0.165 61.123 61.300 -0.019 0.000 1.336 130 I CB 0.387 38.371 38.000 -0.027 0.000 1.407 130 I HN -0.055 nan 8.210 nan 0.000 0.497 131 M N 4.066 123.630 119.600 -0.060 0.000 2.569 131 M HA 0.559 5.039 4.480 0.001 0.000 0.279 131 M C -0.630 175.585 176.300 -0.142 0.000 1.253 131 M CA -0.794 54.465 55.300 -0.069 0.000 0.867 131 M CB 2.192 34.778 32.600 -0.024 0.000 1.727 131 M HN 0.431 nan 8.290 nan 0.000 0.467 132 T N -1.015 113.431 114.554 -0.180 0.000 2.902 132 T HA 0.711 5.061 4.350 0.001 0.000 0.280 132 T C -0.509 174.107 174.700 -0.141 0.000 0.992 132 T CA -0.591 61.416 62.100 -0.155 0.000 1.015 132 T CB 1.700 70.474 68.868 -0.157 0.000 1.044 132 T HN 0.964 nan 8.240 nan 0.000 0.520 133 C N 2.570 121.825 119.300 -0.077 0.000 3.006 133 C HA 0.622 5.082 4.460 0.001 0.000 0.359 133 C C -0.861 174.116 174.990 -0.022 0.000 1.103 133 C CA -0.377 58.595 59.018 -0.077 0.000 1.286 133 C CB 0.995 28.674 27.740 -0.102 0.000 1.694 133 C HN 1.107 nan 8.230 nan 0.000 0.511 134 D N 2.829 123.210 120.400 -0.033 0.000 2.540 134 D HA 0.202 4.842 4.640 0.001 0.000 0.229 134 D C -0.114 176.171 176.300 -0.025 0.000 1.250 134 D CA 0.133 54.117 54.000 -0.026 0.000 0.817 134 D CB -0.066 40.686 40.800 -0.080 0.000 1.060 134 D HN 0.825 nan 8.370 nan 0.000 0.508 135 N N -0.674 118.008 118.700 -0.030 0.000 2.745 135 N HA 0.001 4.741 4.740 0.001 0.000 0.256 135 N C 0.103 175.602 175.510 -0.017 0.000 1.268 135 N CA -0.494 52.549 53.050 -0.011 0.000 0.887 135 N CB 1.861 40.346 38.487 -0.004 0.000 1.575 135 N HN -0.091 nan 8.380 nan 0.000 0.496 136 E N 1.013 121.218 120.200 0.008 0.000 2.106 136 E HA -0.042 4.308 4.350 0.001 0.000 0.192 136 E C 1.276 177.872 176.600 -0.006 0.000 0.984 136 E CA 0.865 57.263 56.400 -0.003 0.000 0.806 136 E CB 0.072 29.806 29.700 0.056 0.000 0.750 136 E HN 0.644 nan 8.360 nan 0.000 0.458 137 I N 0.937 121.510 120.570 0.005 0.000 2.252 137 I HA -0.243 3.928 4.170 0.001 0.000 0.245 137 I C 2.614 178.727 176.117 -0.006 0.000 1.102 137 I CA 1.352 62.654 61.300 0.004 0.000 1.385 137 I CB -0.217 37.788 38.000 0.009 0.000 1.064 137 I HN 0.232 nan 8.210 nan 0.000 0.414 138 E N 0.938 121.128 120.200 -0.018 0.000 2.077 138 E HA -0.275 4.076 4.350 0.001 0.000 0.193 138 E C 2.231 178.810 176.600 -0.035 0.000 0.989 138 E CA 1.118 57.500 56.400 -0.031 0.000 0.800 138 E CB -0.027 29.639 29.700 -0.057 0.000 0.746 138 E HN 0.252 nan 8.360 nan 0.000 0.452 139 L N 1.458 122.654 121.223 -0.045 0.000 2.013 139 L HA -0.240 4.100 4.340 0.001 0.000 0.212 139 L C 2.031 178.882 176.870 -0.033 0.000 1.073 139 L CA 1.960 56.767 54.840 -0.054 0.000 0.753 139 L CB -0.264 41.749 42.059 -0.076 0.000 0.890 139 L HN 0.030 nan 8.230 nan 0.000 0.432 140 K N -0.986 119.403 120.400 -0.019 0.000 2.097 140 K HA -0.155 4.165 4.320 0.001 0.000 0.205 140 K C 2.091 178.697 176.600 0.010 0.000 1.050 140 K CA 1.235 57.520 56.287 -0.004 0.000 0.938 140 K CB -0.122 32.379 32.500 0.001 0.000 0.718 140 K HN 0.293 nan 8.250 nan 0.000 0.442 141 K N 0.771 121.179 120.400 0.013 0.000 2.103 141 K HA -0.140 4.180 4.320 0.001 0.000 0.207 141 K C 2.049 178.678 176.600 0.048 0.000 1.048 141 K CA 1.334 57.639 56.287 0.031 0.000 0.930 141 K CB -0.141 32.378 32.500 0.031 0.000 0.716 141 K HN 0.134 nan 8.250 nan 0.000 0.444 142 I N 0.542 121.132 120.570 0.034 0.000 2.233 142 I HA -0.230 3.941 4.170 0.001 0.000 0.243 142 I C 2.498 178.648 176.117 0.055 0.000 1.093 142 I CA 0.916 62.246 61.300 0.050 0.000 1.380 142 I CB -0.356 37.643 38.000 -0.003 0.000 1.067 142 I HN 0.126 nan 8.210 nan 0.000 0.413 143 A N 0.995 123.829 122.820 0.023 0.000 1.908 143 A HA -0.239 4.081 4.320 0.001 0.000 0.218 143 A C 2.368 179.978 177.584 0.043 0.000 1.181 143 A CA 1.740 53.793 52.037 0.027 0.000 0.627 143 A CB -0.637 18.369 19.000 0.010 0.000 0.818 143 A HN 0.323 nan 8.150 nan 0.000 0.445 144 R N -0.723 119.801 120.500 0.040 0.000 2.115 144 R HA -0.024 4.316 4.340 0.001 0.000 0.230 144 R C 1.096 177.426 176.300 0.050 0.000 1.111 144 R CA 1.430 57.554 56.100 0.040 0.000 0.976 144 R CB -0.112 30.208 30.300 0.034 0.000 0.870 144 R HN 0.538 nan 8.270 nan 0.000 0.445 145 N N -1.220 117.524 118.700 0.072 0.000 2.210 145 N HA -0.021 4.720 4.740 0.001 0.000 0.203 145 N C -0.557 175.014 175.510 0.103 0.000 1.175 145 N CA 0.231 53.325 53.050 0.073 0.000 0.894 145 N CB 0.851 39.384 38.487 0.077 0.000 1.041 145 N HN 0.245 nan 8.380 nan 0.000 0.506 146 H N 1.710 120.794 119.070 0.023 0.000 2.761 146 H HA 0.191 4.747 4.556 0.001 0.000 0.263 146 H C -1.833 173.503 175.328 0.014 0.000 1.292 146 H CA -1.502 54.558 56.048 0.020 0.000 1.540 146 H CB 1.635 31.417 29.762 0.035 0.000 1.569 146 H HN -0.076 nan 8.280 nan 0.000 0.510 147 P HA -0.069 nan 4.420 nan 0.000 0.230 147 P C 0.147 177.545 177.300 0.163 0.000 1.158 147 P CA 0.657 63.851 63.100 0.157 0.000 0.769 147 P CB 0.514 32.268 31.700 0.089 0.000 0.807 148 N N -0.218 118.666 118.700 0.307 0.000 2.234 148 N HA 0.178 4.919 4.740 0.001 0.000 0.227 148 N C 0.404 175.859 175.510 -0.092 0.000 1.151 148 N CA -0.183 52.949 53.050 0.137 0.000 0.865 148 N CB 0.340 38.943 38.487 0.194 0.000 1.066 148 N HN 0.081 nan 8.380 nan 0.000 0.515 149 A N 1.085 123.679 122.820 -0.377 0.000 2.498 149 A HA 0.146 4.466 4.320 0.001 0.000 0.239 149 A C 0.310 177.747 177.584 -0.245 0.000 1.068 149 A CA 0.353 52.043 52.037 -0.579 0.000 0.766 149 A CB 0.319 18.992 19.000 -0.545 0.000 1.003 149 A HN 0.096 nan 8.150 nan 0.000 0.497 150 K N 2.137 122.416 120.400 -0.202 0.000 2.425 150 K HA 0.489 4.810 4.320 0.001 0.000 0.259 150 K C -1.370 175.138 176.600 -0.153 0.000 0.978 150 K CA -0.453 55.752 56.287 -0.137 0.000 0.883 150 K CB 1.892 34.338 32.500 -0.090 0.000 1.110 150 K HN 0.415 nan 8.250 nan 0.000 0.436 151 V N 4.765 124.572 119.914 -0.179 0.000 2.483 151 V HA 0.376 4.496 4.120 0.001 0.000 0.295 151 V C -0.135 175.842 176.094 -0.196 0.000 1.035 151 V CA -0.937 61.252 62.300 -0.185 0.000 0.896 151 V CB 1.508 33.213 31.823 -0.197 0.000 0.986 151 V HN 0.600 nan 8.190 nan 0.000 0.447 152 L N 5.417 126.540 121.223 -0.166 0.000 2.264 152 L HA 0.489 4.829 4.340 0.001 0.000 0.289 152 L C -0.302 176.500 176.870 -0.114 0.000 1.044 152 L CA -0.411 54.339 54.840 -0.149 0.000 0.807 152 L CB 1.133 43.104 42.059 -0.147 0.000 1.192 152 L HN 0.409 nan 8.230 nan 0.000 0.425 153 L N 3.596 124.760 121.223 -0.099 0.000 2.410 153 L HA 0.156 4.496 4.340 0.001 0.000 0.273 153 L C 0.138 177.051 176.870 0.072 0.000 1.144 153 L CA -0.258 54.560 54.840 -0.037 0.000 0.863 153 L CB 0.192 42.215 42.059 -0.060 0.000 1.140 153 L HN 0.508 nan 8.230 nan 0.000 0.463 154 H N 5.558 124.615 119.070 -0.021 0.000 2.640 154 H HA 0.362 4.918 4.556 0.001 0.000 0.297 154 H C -0.517 174.849 175.328 0.065 0.000 1.073 154 H CA -1.059 55.002 56.048 0.023 0.000 1.305 154 H CB 0.577 30.337 29.762 -0.003 0.000 1.404 154 H HN 0.484 nan 8.280 nan 0.000 0.459 155 I N 2.165 122.983 120.570 0.413 0.000 2.428 155 I HA 0.681 4.852 4.170 0.001 0.000 0.296 155 I C 0.148 176.403 176.117 0.230 0.000 0.985 155 I CA -1.063 60.376 61.300 0.232 0.000 1.260 155 I CB 1.477 39.584 38.000 0.178 0.000 1.389 155 I HN 0.527 nan 8.210 nan 0.000 0.484 156 A N 4.325 127.196 122.820 0.083 0.000 2.313 156 A HA 0.665 4.985 4.320 0.001 0.000 0.261 156 A C 0.171 177.782 177.584 0.044 0.000 1.090 156 A CA -0.209 51.861 52.037 0.055 0.000 0.807 156 A CB 0.648 19.639 19.000 -0.016 0.000 1.055 156 A HN 0.829 nan 8.150 nan 0.000 0.492 157 T N 0.162 114.729 114.554 0.021 0.000 2.886 157 T HA 0.598 4.948 4.350 0.001 0.000 0.292 157 T C -0.387 174.276 174.700 -0.061 0.000 1.012 157 T CA 0.381 62.461 62.100 -0.033 0.000 0.982 157 T CB 1.420 70.283 68.868 -0.009 0.000 1.018 157 T HN 0.957 nan 8.240 nan 0.000 0.451 158 E N 2.969 123.119 120.200 -0.084 0.000 2.028 158 E HA 0.478 4.828 4.350 0.001 0.000 0.266 158 E C -0.356 176.187 176.600 -0.096 0.000 0.962 158 E CA -0.932 55.414 56.400 -0.090 0.000 0.784 158 E CB 0.017 29.655 29.700 -0.103 0.000 1.114 158 E HN 0.696 nan 8.360 nan 0.000 0.414 169 K N 1.440 121.439 120.400 -0.668 0.000 2.501 169 K HA 0.830 5.150 4.320 0.001 0.000 0.252 169 K C -1.843 174.306 176.600 -0.752 0.000 0.934 169 K CA -0.207 55.744 56.287 -0.560 0.000 0.797 169 K CB 1.848 34.205 32.500 -0.239 0.000 1.270 169 K HN 0.470 nan 8.250 nan 0.000 0.431 170 F N 0.602 120.513 119.950 -0.064 0.000 2.618 170 F HA 0.829 5.356 4.527 0.001 0.000 0.332 170 F C 0.777 176.324 175.800 -0.420 0.000 1.061 170 F CA -0.424 57.447 58.000 -0.215 0.000 0.974 170 F CB 2.527 41.423 39.000 -0.172 0.000 1.310 170 F HN 0.600 nan 8.300 nan 0.000 0.491 171 G N 0.640 109.211 108.800 -0.382 0.000 2.515 171 G HA2 0.210 4.170 3.960 0.001 0.000 0.686 171 G HA3 0.210 4.170 3.960 0.001 0.000 0.686 171 G C -1.353 173.461 174.900 -0.143 0.000 1.274 171 G CA -0.724 44.073 45.100 -0.505 0.000 0.874 171 G HN 0.768 nan 8.290 nan 0.000 0.631 172 T N -0.589 113.930 114.554 -0.059 0.000 2.949 172 T HA 0.828 5.179 4.350 0.001 0.000 0.287 172 T C 1.280 175.984 174.700 0.007 0.000 1.034 172 T CA 0.809 62.899 62.100 -0.017 0.000 1.018 172 T CB 0.951 69.819 68.868 -0.000 0.000 1.135 172 T HN 1.807 nan 8.240 nan 0.000 0.532 173 T N 1.546 116.104 114.554 0.007 0.000 2.868 173 T HA 0.243 4.593 4.350 0.001 0.000 0.292 173 T C 1.440 176.158 174.700 0.030 0.000 1.028 173 T CA -0.689 61.419 62.100 0.013 0.000 1.059 173 T CB 0.529 69.399 68.868 0.004 0.000 0.991 173 T HN 0.380 nan 8.240 nan 0.000 0.531 174 L N 0.979 122.222 121.223 0.032 0.000 2.079 174 L HA -0.020 4.321 4.340 0.001 0.000 0.210 174 L C 2.217 179.120 176.870 0.054 0.000 1.081 174 L CA 1.897 56.764 54.840 0.046 0.000 0.752 174 L CB -1.000 41.083 42.059 0.041 0.000 0.896 174 L HN 0.641 nan 8.230 nan 0.000 0.433 175 K N -0.401 120.025 120.400 0.044 0.000 2.026 175 K HA -0.158 4.163 4.320 0.001 0.000 0.208 175 K C 2.000 178.639 176.600 0.064 0.000 1.048 175 K CA 1.611 57.928 56.287 0.049 0.000 0.929 175 K CB -1.152 31.364 32.500 0.027 0.000 0.713 175 K HN 0.288 nan 8.250 nan 0.000 0.439 176 N N 0.160 118.892 118.700 0.054 0.000 2.364 176 N HA -0.123 4.617 4.740 0.001 0.000 0.183 176 N C 1.063 176.627 175.510 0.090 0.000 1.022 176 N CA 0.900 53.998 53.050 0.080 0.000 0.883 176 N CB -0.251 38.269 38.487 0.056 0.000 0.965 176 N HN 0.192 nan 8.380 nan 0.000 0.438 177 C N -0.397 118.939 119.300 0.060 0.000 2.457 177 C HA 0.074 4.534 4.460 0.001 0.000 0.278 177 C C 2.599 177.602 174.990 0.021 0.000 1.309 177 C CA 0.217 59.252 59.018 0.028 0.000 1.735 177 C CB -1.016 26.748 27.740 0.040 0.000 1.992 177 C HN 0.522 nan 8.230 nan 0.000 0.493 178 R N 0.176 120.726 120.500 0.084 0.000 2.094 178 R HA -0.205 4.135 4.340 0.001 0.000 0.239 178 R C 2.410 178.760 176.300 0.084 0.000 1.137 178 R CA 1.888 58.065 56.100 0.129 0.000 0.943 178 R CB -0.742 29.674 30.300 0.194 0.000 0.850 178 R HN 0.714 nan 8.270 nan 0.000 0.433 179 H N 0.444 119.522 119.070 0.013 0.000 2.319 179 H HA -0.134 4.422 4.556 0.001 0.000 0.299 179 H C 2.155 177.445 175.328 -0.064 0.000 1.092 179 H CA 2.002 58.046 56.048 -0.007 0.000 1.302 179 H CB -0.067 29.697 29.762 0.004 0.000 1.373 179 H HN 0.239 nan 8.280 nan 0.000 0.497 180 L N 0.545 121.664 121.223 -0.174 0.000 2.043 180 L HA -0.254 4.086 4.340 0.001 0.000 0.212 180 L C 2.964 179.658 176.870 -0.294 0.000 1.075 180 L CA 0.999 55.692 54.840 -0.246 0.000 0.752 180 L CB -0.519 41.461 42.059 -0.132 0.000 0.891 180 L HN 0.307 nan 8.230 nan 0.000 0.432 181 L N -0.485 120.541 121.223 -0.329 0.000 2.043 181 L HA -0.259 4.081 4.340 0.001 0.000 0.212 181 L C 2.578 179.096 176.870 -0.587 0.000 1.075 181 L CA 1.476 56.019 54.840 -0.495 0.000 0.752 181 L CB -0.552 41.072 42.059 -0.726 0.000 0.891 181 L HN 0.313 nan 8.230 nan 0.000 0.432 182 E N -0.657 119.197 120.200 -0.577 0.000 2.051 182 E HA -0.234 4.117 4.350 0.001 0.000 0.192 182 E C 2.334 178.844 176.600 -0.149 0.000 0.991 182 E CA 1.710 57.954 56.400 -0.259 0.000 0.799 182 E CB -0.207 29.474 29.700 -0.030 0.000 0.748 182 E HN 0.562 nan 8.360 nan 0.000 0.449 183 C N 0.796 119.951 119.300 -0.242 0.000 2.413 183 C HA -0.168 4.292 4.460 0.001 0.000 0.276 183 C C 2.929 177.857 174.990 -0.102 0.000 1.236 183 C CA 0.900 59.805 59.018 -0.188 0.000 1.735 183 C CB -1.109 26.465 27.740 -0.277 0.000 2.031 183 C HN 0.529 nan 8.230 nan 0.000 0.474 184 A N 0.596 123.351 122.820 -0.107 0.000 1.883 184 A HA -0.221 4.099 4.320 0.001 0.000 0.217 184 A C 2.251 179.917 177.584 0.138 0.000 1.186 184 A CA 2.545 54.573 52.037 -0.015 0.000 0.624 184 A CB -0.799 18.131 19.000 -0.117 0.000 0.822 184 A HN 0.500 nan 8.150 nan 0.000 0.444 185 K N -0.221 120.301 120.400 0.204 0.000 2.020 185 K HA -0.181 4.139 4.320 0.001 0.000 0.212 185 K C 2.195 178.825 176.600 0.050 0.000 1.050 185 K CA 2.203 58.559 56.287 0.114 0.000 0.929 185 K CB -0.944 31.579 32.500 0.039 0.000 0.714 185 K HN 0.638 nan 8.250 nan 0.000 0.443 186 E N 0.040 120.259 120.200 0.032 0.000 2.058 186 E HA -0.057 4.293 4.350 0.001 0.000 0.194 186 E C 2.070 178.681 176.600 0.018 0.000 0.997 186 E CA 1.717 58.130 56.400 0.020 0.000 0.801 186 E CB -0.432 29.274 29.700 0.010 0.000 0.746 186 E HN 0.643 nan 8.360 nan 0.000 0.450 187 L N 0.248 121.479 121.223 0.014 0.000 2.552 187 L HA 0.117 4.457 4.340 0.001 0.000 0.227 187 L C 1.121 178.007 176.870 0.027 0.000 1.146 187 L CA 0.684 55.532 54.840 0.014 0.000 0.858 187 L CB -0.087 41.970 42.059 -0.002 0.000 0.969 187 L HN 0.237 nan 8.230 nan 0.000 0.451 188 D N -0.040 120.388 120.400 0.046 0.000 2.835 188 D HA -0.146 4.495 4.640 0.001 0.000 0.230 188 D C -0.385 175.955 176.300 0.067 0.000 1.130 188 D CA 0.303 54.339 54.000 0.059 0.000 0.738 188 D CB -0.912 39.911 40.800 0.039 0.000 1.090 188 D HN -0.034 nan 8.370 nan 0.000 0.433 189 V N 1.168 121.123 119.914 0.068 0.000 2.498 189 V HA 0.196 4.316 4.120 0.001 0.000 0.279 189 V C 1.041 177.173 176.094 0.063 0.000 1.048 189 V CA -0.335 61.977 62.300 0.019 0.000 0.967 189 V CB 1.662 33.454 31.823 -0.052 0.000 0.988 189 V HN 0.070 nan 8.190 nan 0.000 0.473 190 Q N 4.241 124.052 119.800 0.018 0.000 2.307 190 Q HA 0.324 4.664 4.340 0.001 0.000 0.261 190 Q C -0.697 175.183 176.000 -0.200 0.000 1.051 190 Q CA -0.273 55.539 55.803 0.016 0.000 0.911 190 Q CB 0.857 29.604 28.738 0.013 0.000 1.227 190 Q HN 0.485 nan 8.270 nan 0.000 0.418 191 I N 4.587 124.841 120.570 -0.527 0.000 2.365 191 I HA 0.087 4.257 4.170 0.001 0.000 0.291 191 I C 0.972 176.847 176.117 -0.403 0.000 1.004 191 I CA -0.075 60.843 61.300 -0.638 0.000 1.311 191 I CB 0.980 38.313 38.000 -1.112 0.000 1.401 191 I HN 0.673 nan 8.210 nan 0.000 0.491 192 I N 2.155 122.555 120.570 -0.283 0.000 4.240 192 I HA 0.666 4.836 4.170 0.001 0.000 0.331 192 I C 0.574 176.532 176.117 -0.266 0.000 1.381 192 I CA -0.073 61.107 61.300 -0.200 0.000 1.136 192 I CB 0.773 38.706 38.000 -0.112 0.000 1.137 192 I HN 0.548 nan 8.210 nan 0.000 0.411 193 G N 0.271 108.879 108.800 -0.320 0.000 2.341 193 G HA2 0.536 4.496 3.960 0.001 0.000 0.299 193 G HA3 0.536 4.496 3.960 0.001 0.000 0.299 193 G C -1.912 172.904 174.900 -0.140 0.000 1.274 193 G CA -0.368 44.566 45.100 -0.276 0.000 0.853 193 G HN -0.084 nan 8.290 nan 0.000 0.493 194 V N 0.176 120.130 119.914 0.067 0.000 3.007 194 V HA 0.781 4.901 4.120 0.001 0.000 0.311 194 V C -0.492 175.628 176.094 0.043 0.000 1.120 194 V CA -0.819 61.556 62.300 0.124 0.000 0.980 194 V CB 2.163 34.193 31.823 0.343 0.000 1.033 194 V HN 0.961 nan 8.190 nan 0.000 0.429 195 K N 3.164 123.570 120.400 0.010 0.000 2.371 195 K HA 0.784 5.104 4.320 0.001 0.000 0.251 195 K C -1.725 174.882 176.600 0.011 0.000 0.934 195 K CA -0.441 55.766 56.287 -0.134 0.000 0.798 195 K CB 2.148 34.459 32.500 -0.315 0.000 1.204 195 K HN 0.586 nan 8.250 nan 0.000 0.427 196 F N -0.103 119.823 119.950 -0.041 0.000 2.664 196 F HA 0.599 5.126 4.527 0.001 0.000 0.317 196 F C -1.336 174.520 175.800 0.093 0.000 1.108 196 F CA -1.051 56.980 58.000 0.051 0.000 0.957 196 F CB 1.185 40.231 39.000 0.076 0.000 1.365 196 F HN 0.633 nan 8.300 nan 0.000 0.475 197 H N -0.099 119.138 119.070 0.277 0.000 2.865 197 H HA 0.768 5.324 4.556 0.001 0.000 0.362 197 H C -2.194 173.208 175.328 0.122 0.000 1.114 197 H CA -0.885 55.252 56.048 0.149 0.000 1.208 197 H CB 2.129 31.955 29.762 0.107 0.000 1.727 197 H HN 0.709 nan 8.280 nan 0.000 0.534 198 V N 3.747 123.322 119.914 -0.565 0.000 2.448 198 V HA 0.291 4.411 4.120 0.001 0.000 0.295 198 V C 0.410 176.060 176.094 -0.740 0.000 1.025 198 V CA -0.876 61.041 62.300 -0.638 0.000 0.859 198 V CB 1.470 32.773 31.823 -0.866 0.000 0.988 198 V HN 0.948 nan 8.190 nan 0.000 0.431 199 S N 3.438 118.853 115.700 -0.474 0.000 2.573 199 S HA -0.024 4.446 4.470 0.001 0.000 0.297 199 S C 1.628 176.146 174.600 -0.137 0.000 1.280 199 S CA 0.422 58.487 58.200 -0.225 0.000 1.061 199 S CB 0.484 63.630 63.200 -0.090 0.000 0.812 199 S HN 0.919 nan 8.310 nan 0.000 0.500 200 S N 5.332 121.005 115.700 -0.044 0.000 2.414 200 S HA -0.284 4.186 4.470 0.001 0.000 0.238 200 S C 2.172 176.780 174.600 0.013 0.000 1.055 200 S CA 1.570 59.785 58.200 0.025 0.000 1.174 200 S CB -1.243 62.007 63.200 0.085 0.000 1.087 200 S HN 1.093 nan 8.310 nan 0.000 0.428 201 A N -0.219 122.607 122.820 0.010 0.000 2.255 201 A HA -0.132 4.188 4.320 0.001 0.000 0.218 201 A C 1.447 178.994 177.584 -0.062 0.000 1.175 201 A CA 1.167 53.199 52.037 -0.009 0.000 0.682 201 A CB -1.224 17.778 19.000 0.003 0.000 0.784 201 A HN 0.646 nan 8.150 nan 0.000 0.482 202 C N 1.770 121.008 119.300 -0.102 0.000 2.210 202 C HA 0.399 4.859 4.460 0.001 0.000 0.377 202 C C 0.917 175.707 174.990 -0.333 0.000 1.037 202 C CA -0.979 57.937 59.018 -0.170 0.000 1.405 202 C CB -1.209 26.429 27.740 -0.170 0.000 1.802 202 C HN 0.342 nan 8.230 nan 0.000 0.495 203 K N 2.841 123.043 120.400 -0.329 0.000 2.591 203 K HA 0.054 4.375 4.320 0.001 0.000 0.197 203 K C 0.319 176.563 176.600 -0.594 0.000 1.026 203 K CA 0.393 56.339 56.287 -0.569 0.000 1.127 203 K CB -0.204 32.177 32.500 -0.197 0.000 0.871 203 K HN 0.710 nan 8.250 nan 0.000 0.507 204 E N 0.243 120.185 120.200 -0.431 0.000 2.427 204 E HA 0.096 4.447 4.350 0.001 0.000 0.259 204 E C 0.023 176.561 176.600 -0.104 0.000 1.267 204 E CA -0.254 56.026 56.400 -0.199 0.000 1.425 204 E CB -0.223 29.422 29.700 -0.093 0.000 1.482 204 E HN 0.139 nan 8.360 nan 0.000 0.460 205 Y N 0.415 120.794 120.300 0.131 0.000 2.425 205 Y HA -0.270 4.281 4.550 0.001 0.000 0.285 205 Y C 1.956 177.981 175.900 0.209 0.000 1.170 205 Y CA 0.824 59.053 58.100 0.215 0.000 1.304 205 Y CB -0.130 38.430 38.460 0.167 0.000 0.972 205 Y HN 0.322 nan 8.280 nan 0.000 0.558 206 Q N -0.218 119.722 119.800 0.233 0.000 2.297 206 Q HA -0.150 4.190 4.340 0.001 0.000 0.208 206 Q C 2.514 178.563 176.000 0.082 0.000 0.981 206 Q CA 1.092 56.976 55.803 0.134 0.000 0.876 206 Q CB -0.720 28.109 28.738 0.152 0.000 0.921 206 Q HN 0.457 nan 8.270 nan 0.000 0.446 207 V N 0.369 120.398 119.914 0.192 0.000 2.380 207 V HA -0.288 3.832 4.120 0.001 0.000 0.251 207 V C 1.763 177.867 176.094 0.018 0.000 1.063 207 V CA 1.718 64.140 62.300 0.204 0.000 1.055 207 V CB -0.797 31.003 31.823 -0.037 0.000 0.657 207 V HN 0.318 nan 8.190 nan 0.000 0.455 208 Y N -0.562 119.743 120.300 0.008 0.000 2.333 208 Y HA -0.183 4.367 4.550 0.001 0.000 0.290 208 Y C 2.362 178.183 175.900 -0.131 0.000 1.144 208 Y CA 1.485 59.564 58.100 -0.036 0.000 1.228 208 Y CB -0.557 37.961 38.460 0.096 0.000 0.985 208 Y HN 0.074 nan 8.280 nan 0.000 0.542 209 V N -0.186 119.676 119.914 -0.087 0.000 2.295 209 V HA -0.314 3.806 4.120 0.001 0.000 0.246 209 V C 2.259 178.209 176.094 -0.239 0.000 1.049 209 V CA 2.155 64.326 62.300 -0.216 0.000 1.024 209 V CB -0.631 30.957 31.823 -0.390 0.000 0.648 209 V HN 0.513 nan 8.190 nan 0.000 0.447 210 H N 0.472 119.532 119.070 -0.016 0.000 2.389 210 H HA -0.026 4.530 4.556 0.001 0.000 0.299 210 H C 2.424 177.665 175.328 -0.144 0.000 1.081 210 H CA 1.571 57.586 56.048 -0.056 0.000 1.345 210 H CB -0.674 29.050 29.762 -0.063 0.000 1.393 210 H HN 0.467 nan 8.280 nan 0.000 0.520 211 A N 1.620 124.331 122.820 -0.182 0.000 1.883 211 A HA -0.135 4.185 4.320 0.001 0.000 0.217 211 A C 2.713 179.995 177.584 -0.502 0.000 1.186 211 A CA 1.390 53.081 52.037 -0.577 0.000 0.624 211 A CB -0.974 17.296 19.000 -1.216 0.000 0.822 211 A HN 0.273 nan 8.150 nan 0.000 0.444 212 L N -0.535 120.521 121.223 -0.279 0.000 2.093 212 L HA -0.133 4.207 4.340 0.001 0.000 0.208 212 L C 2.965 179.773 176.870 -0.104 0.000 1.085 212 L CA 1.385 56.220 54.840 -0.008 0.000 0.755 212 L CB -0.353 41.853 42.059 0.245 0.000 0.904 212 L HN 0.561 nan 8.230 nan 0.000 0.435 213 S N -0.042 115.603 115.700 -0.093 0.000 2.356 213 S HA -0.217 4.253 4.470 0.001 0.000 0.223 213 S C 1.637 176.152 174.600 -0.141 0.000 1.032 213 S CA 1.761 59.850 58.200 -0.185 0.000 1.005 213 S CB -0.244 62.979 63.200 0.039 0.000 0.867 213 S HN 0.387 nan 8.310 nan 0.000 0.449 214 D N 1.755 122.119 120.400 -0.061 0.000 2.123 214 D HA -0.005 4.635 4.640 0.001 0.000 0.196 214 D C 2.276 178.597 176.300 0.036 0.000 0.992 214 D CA 1.448 55.442 54.000 -0.011 0.000 0.833 214 D CB -0.776 40.018 40.800 -0.010 0.000 0.954 214 D HN 0.542 nan 8.370 nan 0.000 0.455 215 A N 0.527 123.377 122.820 0.050 0.000 1.933 215 A HA -0.169 4.151 4.320 0.001 0.000 0.218 215 A C 2.183 179.924 177.584 0.262 0.000 1.175 215 A CA 1.653 53.818 52.037 0.214 0.000 0.628 215 A CB -0.388 18.767 19.000 0.259 0.000 0.814 215 A HN 0.056 nan 8.150 nan 0.000 0.444 216 R N -0.322 120.185 120.500 0.012 0.000 2.092 216 R HA -0.100 4.241 4.340 0.001 0.000 0.231 216 R C 2.144 178.447 176.300 0.004 0.000 1.119 216 R CA 1.635 57.630 56.100 -0.175 0.000 0.970 216 R CB -1.550 28.242 30.300 -0.846 0.000 0.864 216 R HN 0.577 nan 8.270 nan 0.000 0.440 217 C N -0.736 118.562 119.300 -0.003 0.000 2.413 217 C HA -0.048 4.412 4.460 0.001 0.000 0.276 217 C C 2.409 177.486 174.990 0.145 0.000 1.248 217 C CA 1.119 60.175 59.018 0.063 0.000 1.742 217 C CB -0.880 26.886 27.740 0.043 0.000 2.017 217 C HN 0.378 nan 8.230 nan 0.000 0.481 218 V N 0.055 120.088 119.914 0.198 0.000 2.453 218 V HA -0.098 4.022 4.120 0.001 0.000 0.247 218 V C 2.224 178.482 176.094 0.274 0.000 1.048 218 V CA 2.008 64.436 62.300 0.214 0.000 1.049 218 V CB -0.943 30.992 31.823 0.188 0.000 0.672 218 V HN 0.457 nan 8.190 nan 0.000 0.457 219 F N 0.973 120.996 119.950 0.122 0.000 2.186 219 F HA -0.108 4.419 4.527 0.001 0.000 0.299 219 F C 2.261 178.133 175.800 0.120 0.000 1.090 219 F CA 1.329 59.414 58.000 0.142 0.000 1.307 219 F CB -0.654 38.460 39.000 0.190 0.000 1.019 219 F HN 0.224 nan 8.300 nan 0.000 0.489 220 D N -0.004 120.562 120.400 0.277 0.000 2.103 220 D HA -0.235 4.405 4.640 0.001 0.000 0.190 220 D C 2.407 178.811 176.300 0.173 0.000 0.997 220 D CA 1.693 55.796 54.000 0.173 0.000 0.833 220 D CB -0.575 40.292 40.800 0.112 0.000 0.961 220 D HN 0.242 nan 8.370 nan 0.000 0.447 221 M N 0.484 120.203 119.600 0.198 0.000 2.159 221 M HA -0.111 4.369 4.480 0.001 0.000 0.263 221 M C 2.361 178.905 176.300 0.406 0.000 1.063 221 M CA 1.377 56.835 55.300 0.262 0.000 1.110 221 M CB -0.304 32.483 32.600 0.312 0.000 1.374 221 M HN -0.025 nan 8.290 nan 0.000 0.411 222 A N 0.648 123.680 122.820 0.353 0.000 1.930 222 A HA 0.018 4.338 4.320 0.001 0.000 0.217 222 A C 2.378 180.199 177.584 0.395 0.000 1.175 222 A CA 1.714 54.019 52.037 0.447 0.000 0.627 222 A CB -1.372 17.739 19.000 0.184 0.000 0.815 222 A HN 0.540 nan 8.150 nan 0.000 0.443 223 G N -0.106 108.837 108.800 0.237 0.000 2.418 223 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 223 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 223 G C 1.351 176.312 174.900 0.102 0.000 1.158 223 G CA 1.032 46.226 45.100 0.157 0.000 0.771 223 G HN 0.657 nan 8.290 nan 0.000 0.545 224 E N -0.074 120.175 120.200 0.082 0.000 2.118 224 E HA -0.115 4.236 4.350 0.001 0.000 0.195 224 E C 1.934 178.445 176.600 -0.149 0.000 0.992 224 E CA 0.868 57.233 56.400 -0.059 0.000 0.804 224 E CB -0.286 29.332 29.700 -0.138 0.000 0.741 224 E HN 0.556 nan 8.360 nan 0.000 0.458 225 F N -0.403 119.539 119.950 -0.012 0.000 2.699 225 F HA 0.103 4.630 4.527 0.001 0.000 0.298 225 F C 1.720 177.333 175.800 -0.312 0.000 1.154 225 F CA 0.812 58.736 58.000 -0.127 0.000 1.457 225 F CB 0.325 39.275 39.000 -0.083 0.000 1.106 225 F HN 0.129 nan 8.300 nan 0.000 0.585 226 G N -0.695 108.059 108.800 -0.077 0.000 2.157 226 G HA2 -0.282 3.678 3.960 0.001 0.000 0.239 226 G HA3 -0.282 3.678 3.960 0.001 0.000 0.239 226 G C 0.177 174.948 174.900 -0.215 0.000 0.982 226 G CA -0.604 44.398 45.100 -0.164 0.000 0.650 226 G HN 0.141 nan 8.290 nan 0.000 0.527 227 F N 1.337 121.326 119.950 0.066 0.000 2.418 227 F HA 0.545 5.072 4.527 0.001 0.000 0.341 227 F C 1.234 177.029 175.800 -0.009 0.000 1.120 227 F CA 0.122 58.126 58.000 0.007 0.000 1.232 227 F CB 1.240 40.221 39.000 -0.031 0.000 1.175 227 F HN -0.102 nan 8.300 nan 0.000 0.569 228 T N 5.310 119.982 114.554 0.196 0.000 2.811 228 T HA 0.300 4.650 4.350 0.001 0.000 0.309 228 T C 0.013 174.733 174.700 0.033 0.000 1.005 228 T CA -0.521 61.639 62.100 0.099 0.000 0.955 228 T CB -0.153 68.763 68.868 0.080 0.000 0.970 228 T HN 0.191 nan 8.240 nan 0.000 0.496 229 M N 4.632 124.214 119.600 -0.030 0.000 2.084 229 M HA 0.322 4.803 4.480 0.001 0.000 0.351 229 M C 0.529 176.812 176.300 -0.029 0.000 1.240 229 M CA -0.543 54.608 55.300 -0.249 0.000 1.083 229 M CB 0.489 32.678 32.600 -0.686 0.000 1.593 229 M HN 0.549 nan 8.290 nan 0.000 0.463 230 N N 2.611 121.314 118.700 0.005 0.000 2.232 230 N HA 0.265 5.006 4.740 0.001 0.000 0.240 230 N C -0.670 174.938 175.510 0.163 0.000 1.307 230 N CA -0.232 52.909 53.050 0.153 0.000 0.859 230 N CB 0.766 39.317 38.487 0.105 0.000 1.260 230 N HN 0.655 nan 8.380 nan 0.000 0.501 231 M N 0.866 120.562 119.600 0.159 0.000 2.324 231 M HA 0.466 4.947 4.480 0.001 0.000 0.288 231 M C -2.252 174.158 176.300 0.183 0.000 1.097 231 M CA -1.026 54.342 55.300 0.113 0.000 0.928 231 M CB 2.135 34.729 32.600 -0.010 0.000 1.648 231 M HN 0.083 nan 8.290 nan 0.000 0.460 232 L N 4.654 125.915 121.223 0.063 0.000 2.356 232 L HA 0.620 4.961 4.340 0.001 0.000 0.277 232 L C -1.497 175.275 176.870 -0.163 0.000 0.996 232 L CA 0.049 54.851 54.840 -0.063 0.000 0.822 232 L CB 1.574 43.395 42.059 -0.397 0.000 1.256 232 L HN 0.646 nan 8.230 nan 0.000 0.413 233 D N 4.285 124.555 120.400 -0.215 0.000 2.344 233 D HA 0.267 4.908 4.640 0.001 0.000 0.239 233 D C 0.658 176.647 176.300 -0.518 0.000 1.064 233 D CA -0.349 53.481 54.000 -0.284 0.000 0.829 233 D CB 1.252 41.886 40.800 -0.276 0.000 1.129 233 D HN 0.620 nan 8.370 nan 0.000 0.506 234 I N 1.106 121.396 120.570 -0.467 0.000 3.875 234 I HA 0.488 4.658 4.170 0.001 0.000 0.329 234 I C 0.931 176.886 176.117 -0.270 0.000 1.295 234 I CA -0.098 60.752 61.300 -0.750 0.000 1.129 234 I CB -0.264 37.644 38.000 -0.152 0.000 1.008 234 I HN 0.475 nan 8.210 nan 0.000 0.413 235 G N 1.301 110.040 108.800 -0.101 0.000 2.615 235 G HA2 -0.128 3.833 3.960 0.001 0.000 0.218 235 G HA3 -0.128 3.833 3.960 0.001 0.000 0.218 235 G C 0.285 175.417 174.900 0.387 0.000 1.339 235 G CA -0.348 44.845 45.100 0.155 0.000 0.884 235 G HN 0.652 nan 8.290 nan 0.000 0.559 236 G N -0.493 108.618 108.800 0.518 0.000 3.735 236 G HA2 0.582 4.543 3.960 0.001 0.000 0.283 236 G HA3 0.582 4.543 3.960 0.001 0.000 0.283 236 G C 0.884 175.947 174.900 0.271 0.000 1.007 236 G CA 1.074 46.434 45.100 0.432 0.000 0.821 236 G HN 1.740 nan 8.290 nan 0.000 0.505 237 G N 0.927 109.606 108.800 -0.202 0.000 3.284 237 G HA2 0.399 4.359 3.960 0.001 0.000 0.251 237 G HA3 0.399 4.359 3.960 0.001 0.000 0.251 237 G C -0.749 173.724 174.900 -0.710 0.000 0.913 237 G CA -0.136 44.730 45.100 -0.390 0.000 1.947 237 G HN 0.152 nan 8.290 nan 0.000 0.635 238 F N -0.104 120.023 119.950 0.295 0.000 2.518 238 F HA 0.325 4.852 4.527 0.001 0.000 0.323 238 F C 1.297 177.312 175.800 0.359 0.000 1.129 238 F CA -1.091 57.105 58.000 0.328 0.000 0.920 238 F CB 2.072 41.252 39.000 0.300 0.000 1.160 238 F HN 0.144 nan 8.300 nan 0.000 0.440 239 T N -1.824 112.995 114.554 0.442 0.000 3.035 239 T HA 0.407 4.758 4.350 0.001 0.000 0.259 239 T C 1.499 176.347 174.700 0.246 0.000 1.078 239 T CA 0.815 63.093 62.100 0.298 0.000 1.132 239 T CB 0.241 69.236 68.868 0.210 0.000 0.900 239 T HN 1.083 nan 8.240 nan 0.000 0.480 240 G N 1.213 110.189 108.800 0.295 0.000 2.617 240 G HA2 -0.121 3.839 3.960 0.001 0.000 0.197 240 G HA3 -0.121 3.839 3.960 0.001 0.000 0.197 240 G C 0.410 175.295 174.900 -0.024 0.000 1.017 240 G CA 0.036 45.050 45.100 -0.144 0.000 0.713 240 G HN 1.074 nan 8.290 nan 0.000 0.481 241 T N -0.747 113.874 114.554 0.112 0.000 2.913 241 T HA 0.558 4.908 4.350 0.001 0.000 0.297 241 T C 1.057 175.826 174.700 0.116 0.000 1.029 241 T CA 0.739 62.891 62.100 0.086 0.000 1.104 241 T CB 2.288 71.209 68.868 0.087 0.000 0.964 241 T HN 0.273 nan 8.240 nan 0.000 0.532 242 E N 1.057 121.299 120.200 0.069 0.000 2.077 242 E HA -0.128 4.222 4.350 0.001 0.000 0.193 242 E C 1.811 178.433 176.600 0.036 0.000 0.989 242 E CA 1.062 57.494 56.400 0.054 0.000 0.800 242 E CB -0.112 29.602 29.700 0.024 0.000 0.746 242 E HN 0.816 nan 8.360 nan 0.000 0.452 243 I N 0.944 121.535 120.570 0.035 0.000 2.226 243 I HA -0.276 3.895 4.170 0.001 0.000 0.245 243 I C 2.867 178.996 176.117 0.021 0.000 1.100 243 I CA 0.987 62.296 61.300 0.015 0.000 1.374 243 I CB -0.286 37.729 38.000 0.025 0.000 1.057 243 I HN 0.225 nan 8.210 nan 0.000 0.413 244 Q N 0.793 120.645 119.800 0.086 0.000 2.079 244 Q HA -0.224 4.117 4.340 0.001 0.000 0.200 244 Q C 2.286 178.349 176.000 0.104 0.000 0.974 244 Q CA 1.653 57.533 55.803 0.128 0.000 0.840 244 Q CB -0.258 28.609 28.738 0.214 0.000 0.898 244 Q HN 0.393 nan 8.270 nan 0.000 0.430 245 L N 1.529 122.843 121.223 0.152 0.000 2.046 245 L HA -0.144 4.196 4.340 0.001 0.000 0.208 245 L C 1.973 178.799 176.870 -0.073 0.000 1.077 245 L CA 1.921 56.821 54.840 0.100 0.000 0.747 245 L CB -0.516 41.570 42.059 0.045 0.000 0.896 245 L HN 0.192 nan 8.230 nan 0.000 0.432 246 E N -0.816 119.335 120.200 -0.081 0.000 2.153 246 E HA -0.204 4.147 4.350 0.001 0.000 0.194 246 E C 1.958 178.460 176.600 -0.163 0.000 0.988 246 E CA 0.993 57.322 56.400 -0.119 0.000 0.811 246 E CB 0.001 29.648 29.700 -0.089 0.000 0.746 246 E HN 0.511 nan 8.360 nan 0.000 0.466 247 E N 0.275 120.328 120.200 -0.246 0.000 2.077 247 E HA -0.137 4.213 4.350 0.001 0.000 0.193 247 E C 2.284 178.524 176.600 -0.599 0.000 0.989 247 E CA 0.730 56.832 56.400 -0.497 0.000 0.800 247 E CB -0.210 28.977 29.700 -0.854 0.000 0.746 247 E HN 0.146 nan 8.360 nan 0.000 0.452 248 V N 1.978 121.604 119.914 -0.480 0.000 2.358 248 V HA -0.223 3.897 4.120 0.001 0.000 0.246 248 V C 2.230 178.144 176.094 -0.300 0.000 1.047 248 V CA 1.785 63.839 62.300 -0.409 0.000 1.035 248 V CB -0.645 31.065 31.823 -0.189 0.000 0.658 248 V HN 0.220 nan 8.190 nan 0.000 0.452 249 N N 0.100 118.669 118.700 -0.218 0.000 2.223 249 N HA -0.228 4.512 4.740 0.001 0.000 0.185 249 N C 1.816 177.242 175.510 -0.139 0.000 1.016 249 N CA 1.803 54.738 53.050 -0.192 0.000 0.863 249 N CB -0.305 38.058 38.487 -0.206 0.000 0.983 249 N HN 0.694 nan 8.380 nan 0.000 0.429 250 H N -0.760 118.191 119.070 -0.198 0.000 2.353 250 H HA 0.020 4.576 4.556 0.001 0.000 0.300 250 H C 1.755 177.011 175.328 -0.119 0.000 1.090 250 H CA 1.976 57.935 56.048 -0.148 0.000 1.327 250 H CB -0.240 29.430 29.762 -0.153 0.000 1.383 250 H HN 0.064 nan 8.280 nan 0.000 0.508 251 V N 1.305 121.127 119.914 -0.153 0.000 2.379 251 V HA -0.181 3.940 4.120 0.001 0.000 0.245 251 V C 2.533 178.559 176.094 -0.114 0.000 1.044 251 V CA 1.794 64.018 62.300 -0.126 0.000 1.036 251 V CB -0.530 31.295 31.823 0.002 0.000 0.664 251 V HN 0.704 nan 8.190 nan 0.000 0.453 252 I N -2.589 117.905 120.570 -0.127 0.000 3.030 252 I HA 0.028 4.198 4.170 0.001 0.000 0.270 252 I C 2.413 178.508 176.117 -0.037 0.000 1.211 252 I CA 1.229 62.506 61.300 -0.038 0.000 1.479 252 I CB -0.292 37.690 38.000 -0.031 0.000 1.105 252 I HN 0.191 nan 8.210 nan 0.000 0.447 253 S N 2.334 117.976 115.700 -0.096 0.000 2.359 253 S HA -0.039 4.431 4.470 0.001 0.000 0.224 253 S C -0.186 174.370 174.600 -0.073 0.000 1.035 253 S CA 2.049 60.197 58.200 -0.087 0.000 1.018 253 S CB -1.068 62.062 63.200 -0.116 0.000 0.876 253 S HN 0.360 nan 8.310 nan 0.000 0.448 254 P HA 0.026 nan 4.420 nan 0.000 0.217 254 P C 1.276 178.519 177.300 -0.095 0.000 1.151 254 P CA 0.888 63.924 63.100 -0.107 0.000 0.828 254 P CB -0.126 31.487 31.700 -0.144 0.000 0.788 255 L N -1.805 119.382 121.223 -0.061 0.000 2.201 255 L HA -0.103 4.237 4.340 0.001 0.000 0.212 255 L C 2.341 179.287 176.870 0.127 0.000 1.105 255 L CA 1.005 55.829 54.840 -0.026 0.000 0.775 255 L CB -0.868 41.252 42.059 0.102 0.000 0.913 255 L HN -0.036 nan 8.230 nan 0.000 0.440 256 L N -0.650 120.664 121.223 0.152 0.000 2.044 256 L HA -0.154 4.187 4.340 0.001 0.000 0.205 256 L C 2.172 179.123 176.870 0.135 0.000 1.075 256 L CA 0.853 55.835 54.840 0.236 0.000 0.747 256 L CB -0.605 41.540 42.059 0.142 0.000 0.903 256 L HN 0.178 nan 8.230 nan 0.000 0.435 257 D N 0.216 120.637 120.400 0.035 0.000 2.203 257 D HA -0.211 4.429 4.640 0.001 0.000 0.199 257 D C 2.036 178.319 176.300 -0.030 0.000 0.997 257 D CA 1.568 55.564 54.000 -0.006 0.000 0.863 257 D CB 0.085 40.860 40.800 -0.042 0.000 0.928 257 D HN 0.326 nan 8.370 nan 0.000 0.458 258 I N -1.541 118.985 120.570 -0.072 0.000 2.899 258 I HA -0.130 4.040 4.170 0.001 0.000 0.257 258 I C 1.507 177.524 176.117 -0.167 0.000 1.115 258 I CA 0.198 61.406 61.300 -0.154 0.000 1.451 258 I CB 0.223 38.053 38.000 -0.283 0.000 1.251 258 I HN -0.123 nan 8.210 nan 0.000 0.456 259 Y N -0.514 119.655 120.300 -0.218 0.000 2.420 259 Y HA 0.108 4.658 4.550 0.001 0.000 0.292 259 Y C 0.588 175.958 175.900 -0.882 0.000 1.119 259 Y CA 0.523 58.279 58.100 -0.574 0.000 1.229 259 Y CB 0.074 38.095 38.460 -0.731 0.000 1.026 259 Y HN 0.016 nan 8.280 nan 0.000 0.554 260 F N 0.227 120.218 119.950 0.069 0.000 2.619 260 F HA 0.361 4.888 4.527 0.001 0.000 0.382 260 F C -2.472 173.335 175.800 0.010 0.000 1.466 260 F CA -2.568 55.428 58.000 -0.007 0.000 1.137 260 F CB -0.034 38.929 39.000 -0.063 0.000 1.205 260 F HN -0.204 nan 8.300 nan 0.000 0.525 261 P HA -0.071 nan 4.420 nan 0.000 0.268 261 P C 0.269 177.614 177.300 0.074 0.000 1.208 261 P CA 0.057 63.196 63.100 0.064 0.000 0.777 261 P CB 0.853 32.567 31.700 0.024 0.000 0.875 262 E N 1.392 121.624 120.200 0.054 0.000 3.056 262 E HA 0.035 4.385 4.350 0.001 0.000 0.264 262 E C 1.466 178.093 176.600 0.046 0.000 0.899 262 E CA 2.101 58.528 56.400 0.045 0.000 0.966 262 E CB -1.011 28.705 29.700 0.027 0.000 0.913 262 E HN 0.781 nan 8.360 nan 0.000 0.522 263 G N 2.766 111.598 108.800 0.053 0.000 2.176 263 G HA2 -0.341 3.619 3.960 0.001 0.000 0.253 263 G HA3 -0.341 3.619 3.960 0.001 0.000 0.253 263 G C 0.987 175.924 174.900 0.062 0.000 0.979 263 G CA 1.040 46.170 45.100 0.050 0.000 0.641 263 G HN 0.922 nan 8.290 nan 0.000 0.530 264 S N -0.132 115.616 115.700 0.080 0.000 2.489 264 S HA 0.366 4.836 4.470 0.001 0.000 0.228 264 S C 2.375 177.047 174.600 0.120 0.000 0.995 264 S CA 1.469 59.730 58.200 0.102 0.000 0.934 264 S CB -0.012 63.264 63.200 0.126 0.000 0.771 264 S HN 2.384 nan 8.310 nan 0.000 0.522 265 G N 1.081 109.947 108.800 0.110 0.000 2.148 265 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 265 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 265 G C -0.033 174.952 174.900 0.142 0.000 0.981 265 G CA 0.249 45.415 45.100 0.110 0.000 0.670 265 G HN 0.608 nan 8.290 nan 0.000 0.528 266 I N 1.239 121.916 120.570 0.178 0.000 2.312 266 I HA 0.264 4.435 4.170 0.001 0.000 0.291 266 I C 0.724 176.932 176.117 0.152 0.000 1.031 266 I CA -0.382 61.052 61.300 0.224 0.000 1.293 266 I CB 1.404 39.600 38.000 0.328 0.000 1.403 266 I HN 0.273 nan 8.210 nan 0.000 0.484 267 Q N 6.879 126.755 119.800 0.126 0.000 2.267 267 Q HA 0.356 4.697 4.340 0.001 0.000 0.255 267 Q C -1.022 175.014 176.000 0.059 0.000 0.923 267 Q CA -0.599 55.259 55.803 0.092 0.000 0.925 267 Q CB 1.076 29.868 28.738 0.091 0.000 1.195 267 Q HN 0.473 nan 8.270 nan 0.000 0.417 268 I N 6.394 126.993 120.570 0.048 0.000 2.359 268 I HA 0.384 4.555 4.170 0.001 0.000 0.294 268 I C 0.229 176.378 176.117 0.053 0.000 0.987 268 I CA -0.653 60.651 61.300 0.006 0.000 1.225 268 I CB 0.557 38.554 38.000 -0.004 0.000 1.366 268 I HN 0.711 nan 8.210 nan 0.000 0.466 269 I N 2.710 123.288 120.570 0.013 0.000 3.042 269 I HA 0.871 5.041 4.170 0.001 0.000 0.310 269 I C -0.182 175.962 176.117 0.044 0.000 1.117 269 I CA -0.512 60.830 61.300 0.070 0.000 1.003 269 I CB 2.481 40.443 38.000 -0.063 0.000 1.228 269 I HN 0.585 nan 8.210 nan 0.000 0.443 270 S N 1.340 117.100 115.700 0.099 0.000 2.697 270 S HA 0.573 5.043 4.470 0.001 0.000 0.289 270 S C -0.733 173.896 174.600 0.049 0.000 1.149 270 S CA -0.805 57.448 58.200 0.088 0.000 0.850 270 S CB 1.833 65.118 63.200 0.141 0.000 1.151 270 S HN 0.761 nan 8.310 nan 0.000 0.491 271 E N 1.138 121.392 120.200 0.090 0.000 3.896 271 E HA 0.310 4.661 4.350 0.001 0.000 0.217 271 E C -2.739 173.928 176.600 0.112 0.000 1.150 271 E CA -1.802 54.640 56.400 0.070 0.000 1.338 271 E CB 0.607 30.318 29.700 0.017 0.000 1.242 271 E HN 0.400 nan 8.360 nan 0.000 0.435 272 P HA 0.067 nan 4.420 nan 0.000 0.271 272 P C 0.389 177.861 177.300 0.286 0.000 1.218 272 P CA 0.159 63.367 63.100 0.180 0.000 0.780 272 P CB 1.589 33.165 31.700 -0.207 0.000 0.901 273 G N 0.022 109.008 108.800 0.309 0.000 2.465 273 G HA2 -0.046 3.915 3.960 0.001 0.000 0.178 273 G HA3 -0.046 3.915 3.960 0.001 0.000 0.178 273 G C 1.494 176.649 174.900 0.425 0.000 1.591 273 G CA 0.379 45.623 45.100 0.241 0.000 0.689 273 G HN 0.438 nan 8.290 nan 0.000 0.708 274 S N -0.318 115.554 115.700 0.286 0.000 2.400 274 S HA -0.276 4.194 4.470 0.001 0.000 0.234 274 S C 1.970 176.734 174.600 0.273 0.000 1.049 274 S CA 2.253 60.611 58.200 0.263 0.000 1.039 274 S CB -0.534 62.793 63.200 0.211 0.000 0.856 274 S HN 0.439 nan 8.310 nan 0.000 0.465 275 Y N 0.523 120.946 120.300 0.205 0.000 2.062 275 Y HA -0.317 4.233 4.550 0.001 0.000 0.276 275 Y C 1.872 177.800 175.900 0.046 0.000 1.189 275 Y CA 2.409 60.576 58.100 0.112 0.000 1.130 275 Y CB -0.769 37.721 38.460 0.050 0.000 0.959 275 Y HN 0.410 nan 8.280 nan 0.000 0.499 276 Y N -1.257 119.193 120.300 0.251 0.000 2.286 276 Y HA -0.068 4.483 4.550 0.001 0.000 0.293 276 Y C 2.442 178.375 175.900 0.055 0.000 1.124 276 Y CA 1.775 59.937 58.100 0.102 0.000 1.178 276 Y CB -0.239 38.313 38.460 0.153 0.000 1.010 276 Y HN 0.173 nan 8.280 nan 0.000 0.536 277 V N -5.517 114.577 119.914 0.301 0.000 3.572 277 V HA 0.116 4.236 4.120 0.001 0.000 0.260 277 V C 1.971 178.232 176.094 0.277 0.000 1.324 277 V CA 0.712 63.182 62.300 0.284 0.000 1.068 277 V CB -0.012 31.980 31.823 0.283 0.000 0.837 277 V HN 0.173 nan 8.190 nan 0.000 0.450 278 S N 2.901 118.728 115.700 0.211 0.000 2.359 278 S HA -0.242 4.228 4.470 0.001 0.000 0.223 278 S C 2.120 176.844 174.600 0.207 0.000 1.039 278 S CA 2.892 61.210 58.200 0.198 0.000 1.042 278 S CB -0.573 62.723 63.200 0.160 0.000 0.915 278 S HN 1.055 nan 8.310 nan 0.000 0.439 279 S N 0.353 116.139 115.700 0.143 0.000 2.558 279 S HA 0.417 4.887 4.470 0.001 0.000 0.217 279 S C 1.727 176.384 174.600 0.094 0.000 0.975 279 S CA 0.568 58.839 58.200 0.117 0.000 0.912 279 S CB -0.122 63.117 63.200 0.065 0.000 0.776 279 S HN 0.635 nan 8.310 nan 0.000 0.526 280 A N 0.317 123.183 122.820 0.078 0.000 2.119 280 A HA 0.418 4.738 4.320 0.001 0.000 0.216 280 A C 0.258 177.670 177.584 -0.287 0.000 1.152 280 A CA 0.250 52.220 52.037 -0.112 0.000 0.708 280 A CB -0.364 18.505 19.000 -0.219 0.000 0.805 280 A HN 0.522 nan 8.150 nan 0.000 0.460 281 F N -1.002 119.037 119.950 0.149 0.000 2.508 281 F HA 0.527 5.054 4.527 0.000 0.000 0.325 281 F C 0.164 176.136 175.800 0.286 0.000 1.090 281 F CA -0.334 57.808 58.000 0.238 0.000 0.945 281 F CB 2.358 41.500 39.000 0.236 0.000 1.156 281 F HN -0.245 nan 8.300 nan 0.000 0.463 282 T N 3.784 118.628 114.554 0.483 0.000 2.876 282 T HA 0.583 4.933 4.350 0.001 0.000 0.289 282 T C -1.556 173.312 174.700 0.281 0.000 1.014 282 T CA -0.534 61.768 62.100 0.337 0.000 0.986 282 T CB 1.841 70.837 68.868 0.214 0.000 1.021 282 T HN 0.395 nan 8.240 nan 0.000 0.458 283 L N 2.652 123.937 121.223 0.104 0.000 2.329 283 L HA 0.877 5.218 4.340 0.001 0.000 0.279 283 L C -0.756 176.005 176.870 -0.182 0.000 1.014 283 L CA -0.583 54.090 54.840 -0.278 0.000 0.814 283 L CB 1.114 42.886 42.059 -0.479 0.000 1.257 283 L HN 0.783 nan 8.230 nan 0.000 0.424 284 A N 5.255 127.774 122.820 -0.502 0.000 2.318 284 A HA 0.764 5.084 4.320 0.001 0.000 0.317 284 A C -0.971 176.569 177.584 -0.073 0.000 1.159 284 A CA -0.215 51.618 52.037 -0.340 0.000 0.799 284 A CB 1.156 19.553 19.000 -1.005 0.000 1.194 284 A HN 1.114 nan 8.150 nan 0.000 0.479 285 V N 1.095 121.134 119.914 0.209 0.000 3.001 285 V HA 0.776 4.896 4.120 0.001 0.000 0.314 285 V C -0.643 175.429 176.094 -0.037 0.000 1.099 285 V CA -1.083 61.285 62.300 0.114 0.000 0.989 285 V CB 2.080 33.991 31.823 0.146 0.000 1.040 285 V HN 0.973 nan 8.190 nan 0.000 0.434 286 N N 1.808 120.279 118.700 -0.382 0.000 2.404 286 N HA 0.505 5.246 4.740 0.001 0.000 0.297 286 N C -0.781 174.576 175.510 -0.256 0.000 1.163 286 N CA -0.778 51.919 53.050 -0.588 0.000 0.864 286 N CB 2.509 40.240 38.487 -1.260 0.000 1.247 286 N HN 0.796 nan 8.380 nan 0.000 0.510 287 I N 1.475 121.922 120.570 -0.206 0.000 2.452 287 I HA 0.060 4.231 4.170 0.001 0.000 0.287 287 I C 1.588 177.682 176.117 -0.038 0.000 1.079 287 I CA -0.363 60.902 61.300 -0.057 0.000 1.387 287 I CB 0.586 38.549 38.000 -0.062 0.000 1.404 287 I HN 0.625 nan 8.210 nan 0.000 0.522 288 I N 3.240 123.837 120.570 0.045 0.000 4.035 288 I HA 0.544 4.715 4.170 0.001 0.000 0.321 288 I C 0.725 176.885 176.117 0.073 0.000 1.289 288 I CA 0.035 61.355 61.300 0.033 0.000 1.236 288 I CB 0.386 38.401 38.000 0.025 0.000 1.076 288 I HN 0.505 nan 8.210 nan 0.000 0.418 289 A N 1.248 124.174 122.820 0.176 0.000 2.602 289 A HA 0.793 5.114 4.320 0.001 0.000 0.290 289 A C -1.250 176.551 177.584 0.361 0.000 1.114 289 A CA -0.671 51.469 52.037 0.172 0.000 0.683 289 A CB 1.748 20.737 19.000 -0.019 0.000 1.281 289 A HN 0.204 nan 8.150 nan 0.000 0.416 290 K N 0.561 121.124 120.400 0.271 0.000 2.550 290 K HA 0.541 4.862 4.320 0.001 0.000 0.252 290 K C -1.740 174.944 176.600 0.140 0.000 0.943 290 K CA -0.407 56.020 56.287 0.232 0.000 0.806 290 K CB 1.626 34.253 32.500 0.212 0.000 1.289 290 K HN 0.747 nan 8.250 nan 0.000 0.435 291 K N 3.795 124.248 120.400 0.088 0.000 2.541 291 K HA 0.318 4.638 4.320 0.001 0.000 0.250 291 K C -1.494 175.109 176.600 0.005 0.000 0.950 291 K CA -0.751 55.571 56.287 0.060 0.000 0.805 291 K CB 1.964 34.530 32.500 0.110 0.000 1.166 291 K HN 0.320 nan 8.250 nan 0.000 0.430 292 V N 5.079 124.993 119.914 0.001 0.000 2.461 292 V HA 0.184 4.304 4.120 0.001 0.000 0.275 292 V C 0.392 176.377 176.094 -0.181 0.000 1.047 292 V CA -0.616 61.604 62.300 -0.133 0.000 0.955 292 V CB 1.073 32.841 31.823 -0.092 0.000 0.988 292 V HN 0.567 nan 8.190 nan 0.000 0.471 312 F N 0.774 120.623 119.950 -0.169 0.000 2.532 312 F HA 0.656 5.184 4.527 0.002 0.000 0.321 312 F C 0.149 175.672 175.800 -0.461 0.000 1.089 312 F CA -0.826 56.932 58.000 -0.402 0.000 0.926 312 F CB 2.468 41.082 39.000 -0.643 0.000 1.168 312 F HN 0.350 nan 8.300 nan 0.000 0.459 313 V N 3.249 122.980 119.914 -0.304 0.000 2.417 313 V HA 0.389 4.509 4.120 0.001 0.000 0.291 313 V C -1.045 174.773 176.094 -0.460 0.000 1.024 313 V CA -1.064 61.056 62.300 -0.301 0.000 0.861 313 V CB 1.013 32.670 31.823 -0.276 0.000 0.985 313 V HN 0.574 nan 8.190 nan 0.000 0.436 314 Y N 3.519 123.777 120.300 -0.069 0.000 2.377 314 Y HA 0.629 5.180 4.550 0.001 0.000 0.339 314 Y C -0.566 175.208 175.900 -0.209 0.000 1.011 314 Y CA -0.793 57.281 58.100 -0.044 0.000 1.093 314 Y CB 1.644 40.120 38.460 0.027 0.000 1.201 314 Y HN 0.535 nan 8.280 nan 0.000 0.455 315 Y N 3.241 123.691 120.300 0.251 0.000 2.331 315 Y HA 0.446 4.996 4.550 0.000 0.000 0.338 315 Y C -0.148 175.829 175.900 0.128 0.000 0.992 315 Y CA -1.072 57.137 58.100 0.182 0.000 1.121 315 Y CB 0.952 39.477 38.460 0.109 0.000 1.184 315 Y HN 0.403 nan 8.280 nan 0.000 0.469 316 M N 2.568 122.299 119.600 0.219 0.000 2.528 316 M HA 0.214 4.694 4.480 0.001 0.000 0.318 316 M C 0.767 177.132 176.300 0.107 0.000 1.195 316 M CA -1.017 54.355 55.300 0.120 0.000 1.000 316 M CB 1.062 33.705 32.600 0.072 0.000 1.615 316 M HN 0.712 nan 8.290 nan 0.000 0.469 317 N N 0.031 118.761 118.700 0.050 0.000 2.370 317 N HA 0.030 4.770 4.740 0.001 0.000 0.198 317 N C -0.874 174.673 175.510 0.061 0.000 1.156 317 N CA 0.169 53.245 53.050 0.043 0.000 0.839 317 N CB 0.133 38.613 38.487 -0.012 0.000 0.989 317 N HN 0.518 nan 8.380 nan 0.000 0.468 318 D N -1.739 118.717 120.400 0.093 0.000 2.661 318 D HA 0.723 5.363 4.640 0.001 0.000 0.228 318 D C -0.592 175.830 176.300 0.203 0.000 1.210 318 D CA -0.346 53.730 54.000 0.128 0.000 0.826 318 D CB 2.047 42.885 40.800 0.062 0.000 1.542 318 D HN 0.172 nan 8.370 nan 0.000 0.447 319 G N -0.318 108.628 108.800 0.244 0.000 2.650 319 G HA2 0.227 4.188 3.960 0.001 0.000 0.310 319 G HA3 0.227 4.188 3.960 0.001 0.000 0.310 319 G C 0.087 175.071 174.900 0.140 0.000 1.270 319 G CA 0.147 45.348 45.100 0.169 0.000 0.810 319 G HN 0.477 nan 8.290 nan 0.000 0.493 320 V N -0.360 119.505 119.914 -0.082 0.000 2.720 320 V HA -0.012 4.108 4.120 0.001 0.000 0.256 320 V C 1.634 177.511 176.094 -0.361 0.000 1.082 320 V CA 1.605 63.755 62.300 -0.251 0.000 1.101 320 V CB -0.821 30.727 31.823 -0.458 0.000 0.693 320 V HN 0.554 nan 8.190 nan 0.000 0.479 321 Y N -0.418 119.877 120.300 -0.008 0.000 2.470 321 Y HA 0.429 4.979 4.550 0.000 0.000 0.284 321 Y C 1.507 177.419 175.900 0.019 0.000 1.188 321 Y CA 0.098 58.177 58.100 -0.034 0.000 1.269 321 Y CB 0.355 38.810 38.460 -0.010 0.000 1.094 321 Y HN 0.373 nan 8.280 nan 0.000 0.518 322 G N -1.223 107.654 108.800 0.127 0.000 3.259 322 G HA2 0.022 3.983 3.960 0.001 0.000 0.193 322 G HA3 0.022 3.983 3.960 0.001 0.000 0.193 322 G C 0.892 175.849 174.900 0.095 0.000 1.457 322 G CA 0.003 45.167 45.100 0.107 0.000 0.771 322 G HN 0.006 nan 8.290 nan 0.000 0.765 323 S N 0.298 115.974 115.700 -0.040 0.000 2.515 323 S HA 0.113 4.584 4.470 0.001 0.000 0.231 323 S C 0.856 175.263 174.600 -0.322 0.000 0.987 323 S CA 0.721 58.808 58.200 -0.187 0.000 0.936 323 S CB -0.218 62.703 63.200 -0.465 0.000 0.766 323 S HN 0.300 nan 8.310 nan 0.000 0.528 324 F N 0.844 120.764 119.950 -0.051 0.000 2.772 324 F HA 0.473 5.001 4.527 0.001 0.000 0.302 324 F C 1.743 177.484 175.800 -0.098 0.000 1.136 324 F CA -0.541 57.400 58.000 -0.099 0.000 1.322 324 F CB -0.327 38.556 39.000 -0.196 0.000 0.967 324 F HN 0.095 nan 8.300 nan 0.000 0.513 325 A N 0.386 123.243 122.820 0.062 0.000 1.958 325 A HA -0.311 4.010 4.320 0.001 0.000 0.221 325 A C 2.444 180.021 177.584 -0.011 0.000 1.178 325 A CA 2.474 54.490 52.037 -0.036 0.000 0.642 325 A CB -1.014 17.921 19.000 -0.108 0.000 0.816 325 A HN 0.455 nan 8.150 nan 0.000 0.453 326 S N 0.538 116.274 115.700 0.059 0.000 2.469 326 S HA -0.207 4.264 4.470 0.001 0.000 0.238 326 S C 1.727 176.343 174.600 0.027 0.000 0.998 326 S CA 1.502 59.735 58.200 0.055 0.000 0.957 326 S CB -0.359 62.895 63.200 0.089 0.000 0.764 326 S HN 0.779 nan 8.310 nan 0.000 0.514 327 K N 1.149 121.559 120.400 0.016 0.000 2.147 327 K HA 0.032 4.352 4.320 0.001 0.000 0.205 327 K C 1.732 178.295 176.600 -0.062 0.000 1.049 327 K CA 1.125 57.397 56.287 -0.025 0.000 0.936 327 K CB -0.735 31.728 32.500 -0.061 0.000 0.722 327 K HN 0.250 nan 8.250 nan 0.000 0.446 328 L N 1.477 122.651 121.223 -0.082 0.000 2.187 328 L HA -0.052 4.288 4.340 0.001 0.000 0.213 328 L C 1.006 177.843 176.870 -0.056 0.000 1.100 328 L CA 1.423 56.207 54.840 -0.094 0.000 0.765 328 L CB -1.127 40.860 42.059 -0.121 0.000 0.904 328 L HN 0.543 nan 8.230 nan 0.000 0.437 335 I N 2.926 123.595 120.570 0.165 0.000 2.466 335 I HA 0.776 4.946 4.170 0.001 0.000 0.289 335 I C -2.861 173.196 176.117 -0.099 0.000 1.026 335 I CA -2.322 59.017 61.300 0.066 0.000 1.078 335 I CB 1.992 40.014 38.000 0.037 0.000 1.249 335 I HN -0.177 nan 8.210 nan 0.000 0.429 336 P HA 0.178 nan 4.420 nan 0.000 0.267 336 P C -1.116 175.972 177.300 -0.354 0.000 1.209 336 P CA 0.237 62.920 63.100 -0.694 0.000 0.763 336 P CB 0.525 31.897 31.700 -0.547 0.000 0.816 337 E N 1.193 121.203 120.200 -0.317 0.000 2.195 337 E HA 0.370 4.721 4.350 0.001 0.000 0.271 337 E C -0.472 176.066 176.600 -0.104 0.000 0.923 337 E CA -1.193 55.121 56.400 -0.144 0.000 0.790 337 E CB 1.688 31.345 29.700 -0.072 0.000 1.155 337 E HN 0.136 nan 8.360 nan 0.000 0.402 338 V N 2.876 122.756 119.914 -0.056 0.000 2.614 338 V HA -0.041 4.079 4.120 0.001 0.000 0.291 338 V C 0.958 177.083 176.094 0.052 0.000 1.049 338 V CA 0.218 62.511 62.300 -0.012 0.000 1.038 338 V CB 0.874 32.680 31.823 -0.029 0.000 0.980 338 V HN 0.781 nan 8.190 nan 0.000 0.481 339 H N 4.426 123.511 119.070 0.026 0.000 2.363 339 H HA 0.018 4.574 4.556 0.001 0.000 0.301 339 H C 1.326 176.675 175.328 0.035 0.000 1.074 339 H CA 1.543 57.616 56.048 0.042 0.000 1.354 339 H CB 0.205 30.025 29.762 0.096 0.000 1.397 339 H HN 0.695 nan 8.280 nan 0.000 0.516 340 K N 1.307 121.710 120.400 0.006 0.000 2.276 340 K HA 0.072 4.392 4.320 0.001 0.000 0.259 340 K C -0.079 176.478 176.600 -0.072 0.000 1.001 340 K CA -0.502 55.759 56.287 -0.043 0.000 0.927 340 K CB 0.979 33.515 32.500 0.060 0.000 0.969 340 K HN 0.063 nan 8.250 nan 0.000 0.490 348 L N 2.710 123.652 121.223 -0.468 0.000 2.307 348 L HA 0.612 4.953 4.340 0.001 0.000 0.282 348 L C -0.296 176.292 176.870 -0.471 0.000 1.051 348 L CA -0.617 54.025 54.840 -0.330 0.000 0.804 348 L CB 0.687 42.671 42.059 -0.125 0.000 1.197 348 L HN 0.200 nan 8.230 nan 0.000 0.431 349 F N -0.519 119.532 119.950 0.168 0.000 2.561 349 F HA 0.351 4.878 4.527 -0.001 0.000 0.321 349 F C 0.732 176.634 175.800 0.170 0.000 1.065 349 F CA -0.981 57.134 58.000 0.191 0.000 0.934 349 F CB 1.858 41.066 39.000 0.348 0.000 1.215 349 F HN 0.381 nan 8.300 nan 0.000 0.471 350 T N -0.166 114.566 114.554 0.296 0.000 2.817 350 T HA 0.476 4.826 4.350 0.001 0.000 0.295 350 T C -0.250 174.579 174.700 0.214 0.000 0.958 350 T CA -0.299 61.916 62.100 0.192 0.000 1.157 350 T CB 0.075 69.007 68.868 0.106 0.000 0.898 350 T HN 0.539 nan 8.240 nan 0.000 0.536 351 S N 3.017 118.851 115.700 0.223 0.000 2.526 351 S HA 0.677 5.148 4.470 0.001 0.000 0.293 351 S C -0.246 174.459 174.600 0.176 0.000 1.092 351 S CA -1.005 57.350 58.200 0.258 0.000 0.980 351 S CB 1.837 65.308 63.200 0.451 0.000 1.048 351 S HN 1.088 nan 8.310 nan 0.000 0.483 352 S N 2.328 118.116 115.700 0.145 0.000 2.593 352 S HA 0.802 5.273 4.470 0.001 0.000 0.297 352 S C -0.793 173.909 174.600 0.171 0.000 1.112 352 S CA -0.866 57.416 58.200 0.138 0.000 1.043 352 S CB 0.370 63.676 63.200 0.177 0.000 1.054 352 S HN 0.571 nan 8.310 nan 0.000 0.516 353 L N 1.664 122.917 121.223 0.049 0.000 2.341 353 L HA 0.637 4.978 4.340 0.001 0.000 0.278 353 L C -1.278 175.478 176.870 -0.190 0.000 1.005 353 L CA -0.577 54.282 54.840 0.032 0.000 0.818 353 L CB 1.270 43.348 42.059 0.033 0.000 1.259 353 L HN 0.726 nan 8.230 nan 0.000 0.418 354 W N 0.928 122.074 121.300 -0.257 0.000 2.799 354 W HA 0.706 5.367 4.660 0.000 0.000 0.349 354 W C 0.546 177.009 176.519 -0.093 0.000 1.100 354 W CA -0.285 56.927 57.345 -0.223 0.000 1.174 354 W CB 1.886 31.124 29.460 -0.370 0.000 1.427 354 W HN 0.495 nan 8.180 nan 0.000 0.547 355 G N 1.215 110.130 108.800 0.192 0.000 2.525 355 G HA2 0.381 4.341 3.960 0.001 0.000 0.287 355 G HA3 0.381 4.341 3.960 0.001 0.000 0.287 355 G C -1.892 173.197 174.900 0.314 0.000 1.350 355 G CA -0.936 44.270 45.100 0.178 0.000 1.039 355 G HN 0.298 nan 8.290 nan 0.000 0.513 356 P HA -0.005 nan 4.420 nan 0.000 0.240 356 P C 1.610 179.025 177.300 0.191 0.000 1.190 356 P CA 1.130 64.354 63.100 0.207 0.000 0.781 356 P CB 0.433 32.218 31.700 0.142 0.000 0.931 357 S N -0.935 114.912 115.700 0.245 0.000 2.461 357 S HA -0.076 4.394 4.470 0.001 0.000 0.228 357 S C 1.412 176.140 174.600 0.212 0.000 1.005 357 S CA 0.915 59.252 58.200 0.229 0.000 0.942 357 S CB -1.511 61.899 63.200 0.349 0.000 0.776 357 S HN 0.203 nan 8.310 nan 0.000 0.514 358 C N 1.670 121.146 119.300 0.293 0.000 4.570 358 C HA -0.170 4.291 4.460 0.001 0.000 0.280 358 C C 0.674 175.801 174.990 0.227 0.000 1.622 358 C CA 0.726 59.894 59.018 0.250 0.000 1.837 358 C CB -2.799 24.956 27.740 0.026 0.000 1.869 358 C HN 0.942 nan 8.230 nan 0.000 0.686 359 D N 1.529 122.094 120.400 0.275 0.000 2.360 359 D HA 0.150 4.791 4.640 0.001 0.000 0.242 359 D C 1.302 177.807 176.300 0.342 0.000 1.184 359 D CA 0.490 54.642 54.000 0.254 0.000 0.930 359 D CB 0.432 41.379 40.800 0.244 0.000 1.161 359 D HN 0.706 nan 8.370 nan 0.000 0.447 360 E N 0.820 121.177 120.200 0.261 0.000 2.265 360 E HA -0.156 4.194 4.350 0.001 0.000 0.196 360 E C 1.838 178.558 176.600 0.201 0.000 0.996 360 E CA 0.720 57.290 56.400 0.283 0.000 0.832 360 E CB -0.325 29.475 29.700 0.166 0.000 0.756 360 E HN 0.495 nan 8.360 nan 0.000 0.491 361 L N 0.799 122.090 121.223 0.114 0.000 2.492 361 L HA 0.025 4.365 4.340 0.001 0.000 0.223 361 L C 1.364 178.139 176.870 -0.159 0.000 1.132 361 L CA 0.327 55.139 54.840 -0.046 0.000 0.850 361 L CB 0.106 42.111 42.059 -0.088 0.000 0.966 361 L HN 0.033 nan 8.230 nan 0.000 0.454 362 D N 0.761 121.141 120.400 -0.034 0.000 2.889 362 D HA 0.003 4.644 4.640 0.001 0.000 0.243 362 D C 0.158 176.278 176.300 -0.301 0.000 1.270 362 D CA 0.091 54.043 54.000 -0.080 0.000 0.838 362 D CB 0.163 41.072 40.800 0.183 0.000 1.040 362 D HN 0.201 nan 8.370 nan 0.000 0.480 363 Q N 0.574 119.905 119.800 -0.782 0.000 2.340 363 Q HA 0.320 4.660 4.340 0.001 0.000 0.259 363 Q C 0.408 175.952 176.000 -0.759 0.000 0.964 363 Q CA -0.352 54.589 55.803 -1.437 0.000 0.900 363 Q CB 1.183 28.740 28.738 -1.967 0.000 1.228 363 Q HN 0.174 nan 8.270 nan 0.000 0.449 364 I N 2.979 123.168 120.570 -0.635 0.000 2.927 364 I HA 0.088 4.258 4.170 0.001 0.000 0.268 364 I C -0.219 175.689 176.117 -0.347 0.000 1.153 364 I CA 0.270 61.277 61.300 -0.487 0.000 1.459 364 I CB 1.191 38.795 38.000 -0.661 0.000 1.149 364 I HN 0.337 nan 8.210 nan 0.000 0.443 365 V N 1.013 120.741 119.914 -0.310 0.000 2.447 365 V HA 0.137 4.257 4.120 0.001 0.000 0.292 365 V C 0.758 176.753 176.094 -0.165 0.000 1.021 365 V CA -0.562 61.643 62.300 -0.158 0.000 0.850 365 V CB 1.644 33.444 31.823 -0.038 0.000 1.005 365 V HN 0.160 nan 8.190 nan 0.000 0.426 366 E N 3.229 123.340 120.200 -0.148 0.000 2.072 366 E HA -0.072 4.279 4.350 0.001 0.000 0.191 366 E C 0.626 177.214 176.600 -0.019 0.000 0.985 366 E CA 1.340 57.674 56.400 -0.109 0.000 0.801 366 E CB 0.363 30.009 29.700 -0.090 0.000 0.750 366 E HN 0.833 nan 8.360 nan 0.000 0.452 367 S N -1.174 114.527 115.700 0.001 0.000 2.548 367 S HA 0.498 4.968 4.470 0.001 0.000 0.278 367 S C -0.617 174.011 174.600 0.046 0.000 1.150 367 S CA -0.799 57.426 58.200 0.040 0.000 0.907 367 S CB 0.989 64.217 63.200 0.046 0.000 1.108 367 S HN 0.356 nan 8.310 nan 0.000 0.459 368 C N 1.196 120.541 119.300 0.074 0.000 3.323 368 C HA 0.857 5.317 4.460 0.001 0.000 0.324 368 C C -1.256 173.794 174.990 0.100 0.000 1.428 368 C CA -1.193 57.866 59.018 0.069 0.000 1.368 368 C CB -0.054 27.722 27.740 0.059 0.000 1.731 368 C HN 0.979 nan 8.230 nan 0.000 0.455 369 L N 1.647 122.919 121.223 0.082 0.000 2.287 369 L HA 0.732 5.072 4.340 0.001 0.000 0.287 369 L C -0.433 176.496 176.870 0.098 0.000 1.022 369 L CA -0.244 54.655 54.840 0.098 0.000 0.814 369 L CB 1.083 43.173 42.059 0.052 0.000 1.217 369 L HN 0.583 nan 8.230 nan 0.000 0.420 370 L N 4.361 125.685 121.223 0.167 0.000 2.354 370 L HA 0.621 4.961 4.340 0.001 0.000 0.264 370 L C -2.196 174.789 176.870 0.193 0.000 1.008 370 L CA -2.126 52.801 54.840 0.146 0.000 0.819 370 L CB 2.724 44.884 42.059 0.168 0.000 1.339 370 L HN 0.337 nan 8.230 nan 0.000 0.420 371 P HA -0.104 nan 4.420 nan 0.000 0.269 371 P C -0.803 176.633 177.300 0.226 0.000 1.205 371 P CA 0.018 63.220 63.100 0.170 0.000 0.780 371 P CB 0.434 32.173 31.700 0.066 0.000 0.858 372 E N 1.315 121.674 120.200 0.266 0.000 2.324 372 E HA 0.234 4.584 4.350 0.001 0.000 0.271 372 E C -0.760 175.776 176.600 -0.107 0.000 1.028 372 E CA -0.280 56.076 56.400 -0.074 0.000 0.890 372 E CB -0.028 29.521 29.700 -0.251 0.000 1.004 372 E HN 0.290 nan 8.360 nan 0.000 0.431 373 L N 3.863 124.970 121.223 -0.193 0.000 2.286 373 L HA 0.521 4.861 4.340 0.001 0.000 0.265 373 L C 0.007 176.794 176.870 -0.138 0.000 1.012 373 L CA -1.186 53.511 54.840 -0.239 0.000 0.818 373 L CB 1.808 43.532 42.059 -0.559 0.000 1.337 373 L HN 0.531 nan 8.230 nan 0.000 0.438 374 N N -0.670 117.971 118.700 -0.098 0.000 2.328 374 N HA 0.408 5.148 4.740 0.001 0.000 0.299 374 N C -0.965 174.531 175.510 -0.024 0.000 1.179 374 N CA -0.599 52.436 53.050 -0.025 0.000 0.793 374 N CB 2.377 40.856 38.487 -0.014 0.000 1.366 374 N HN 0.129 nan 8.380 nan 0.000 0.493 375 V N 0.862 120.786 119.914 0.017 0.000 2.720 375 V HA 0.159 4.279 4.120 0.001 0.000 0.307 375 V C 1.547 177.620 176.094 -0.035 0.000 1.071 375 V CA 1.638 63.940 62.300 0.004 0.000 1.199 375 V CB 0.164 32.002 31.823 0.024 0.000 0.900 375 V HN 1.068 nan 8.190 nan 0.000 0.494 376 G N 3.486 112.230 108.800 -0.093 0.000 2.195 376 G HA2 -0.189 3.771 3.960 0.001 0.000 0.246 376 G HA3 -0.189 3.771 3.960 0.001 0.000 0.246 376 G C -0.031 174.770 174.900 -0.165 0.000 0.984 376 G CA 0.101 45.120 45.100 -0.136 0.000 0.633 376 G HN 0.675 nan 8.290 nan 0.000 0.525 377 D N -0.221 120.109 120.400 -0.117 0.000 2.313 377 D HA 0.509 5.150 4.640 0.001 0.000 0.247 377 D C 0.070 176.307 176.300 -0.107 0.000 1.094 377 D CA 0.060 54.040 54.000 -0.033 0.000 0.925 377 D CB 0.513 41.287 40.800 -0.044 0.000 1.188 377 D HN 0.294 nan 8.370 nan 0.000 0.430 378 W N 1.178 122.492 121.300 0.023 0.000 2.551 378 W HA 0.515 5.176 4.660 0.001 0.000 0.330 378 W C -0.312 176.208 176.519 0.002 0.000 1.063 378 W CA -0.612 56.737 57.345 0.007 0.000 1.222 378 W CB 0.899 30.338 29.460 -0.035 0.000 1.349 378 W HN -0.019 nan 8.180 nan 0.000 0.536 379 L N 4.985 126.342 121.223 0.224 0.000 2.362 379 L HA 0.571 4.911 4.340 0.001 0.000 0.271 379 L C -0.580 176.317 176.870 0.045 0.000 1.002 379 L CA -1.206 53.663 54.840 0.048 0.000 0.818 379 L CB 1.466 43.495 42.059 -0.051 0.000 1.298 379 L HN 0.160 nan 8.230 nan 0.000 0.420 380 I N 2.473 122.968 120.570 -0.125 0.000 2.406 380 I HA 0.403 4.573 4.170 0.001 0.000 0.290 380 I C -0.758 175.250 176.117 -0.181 0.000 0.999 380 I CA -0.350 60.930 61.300 -0.033 0.000 1.124 380 I CB 1.441 39.465 38.000 0.039 0.000 1.289 380 I HN 0.345 nan 8.210 nan 0.000 0.441 381 F N 3.800 123.793 119.950 0.071 0.000 2.449 381 F HA 0.396 4.923 4.527 0.000 0.000 0.342 381 F C 0.576 176.443 175.800 0.111 0.000 1.127 381 F CA -0.673 57.396 58.000 0.115 0.000 0.975 381 F CB 1.523 40.632 39.000 0.181 0.000 1.146 381 F HN 0.345 nan 8.300 nan 0.000 0.444 382 D N 2.018 122.569 120.400 0.253 0.000 2.340 382 D HA 0.216 4.857 4.640 0.001 0.000 0.251 382 D C -0.020 176.422 176.300 0.237 0.000 1.080 382 D CA 0.034 54.159 54.000 0.208 0.000 0.971 382 D CB 0.566 41.453 40.800 0.144 0.000 1.137 382 D HN 0.444 nan 8.370 nan 0.000 0.475 383 N N 0.678 119.512 118.700 0.223 0.000 2.738 383 N HA -0.168 4.573 4.740 0.001 0.000 0.249 383 N C -0.108 175.548 175.510 0.243 0.000 1.047 383 N CA 0.298 53.477 53.050 0.215 0.000 0.707 383 N CB -0.574 38.015 38.487 0.170 0.000 0.937 383 N HN 0.371 nan 8.380 nan 0.000 0.545 384 M N -1.190 118.597 119.600 0.310 0.000 2.576 384 M HA 0.248 4.728 4.480 0.001 0.000 0.322 384 M C 1.765 178.269 176.300 0.340 0.000 1.184 384 M CA 0.105 55.592 55.300 0.312 0.000 0.967 384 M CB -0.223 32.589 32.600 0.352 0.000 1.372 384 M HN 0.264 nan 8.290 nan 0.000 0.509 385 G N 0.229 109.220 108.800 0.318 0.000 2.572 385 G HA2 0.253 4.213 3.960 0.001 0.000 0.216 385 G HA3 0.253 4.213 3.960 0.001 0.000 0.216 385 G C 0.541 175.430 174.900 -0.018 0.000 1.133 385 G CA 0.369 45.581 45.100 0.186 0.000 0.791 385 G HN 0.501 nan 8.290 nan 0.000 0.538 386 A N 0.045 122.911 122.820 0.078 0.000 2.324 386 A HA 0.548 4.868 4.320 0.001 0.000 0.330 386 A C 0.423 178.034 177.584 0.045 0.000 1.165 386 A CA 0.055 52.127 52.037 0.058 0.000 0.813 386 A CB 0.585 19.654 19.000 0.115 0.000 1.197 386 A HN 0.228 nan 8.150 nan 0.000 0.484 387 D N 0.789 121.198 120.400 0.015 0.000 2.751 387 D HA -0.180 4.461 4.640 0.001 0.000 0.233 387 D C 0.918 177.250 176.300 0.054 0.000 1.149 387 D CA 1.820 55.860 54.000 0.066 0.000 0.682 387 D CB -1.037 39.845 40.800 0.138 0.000 1.068 387 D HN 0.764 nan 8.370 nan 0.000 0.429 388 S N -2.030 113.595 115.700 -0.126 0.000 2.653 388 S HA 0.214 4.684 4.470 0.001 0.000 0.259 388 S C 0.482 174.949 174.600 -0.222 0.000 1.076 388 S CA -0.565 57.594 58.200 -0.068 0.000 1.051 388 S CB 0.023 63.270 63.200 0.078 0.000 0.994 388 S HN 0.073 nan 8.310 nan 0.000 0.552 389 F N 3.754 123.315 119.950 -0.647 0.000 2.451 389 F HA 0.520 5.047 4.527 0.001 0.000 0.356 389 F C 0.660 176.182 175.800 -0.464 0.000 1.178 389 F CA -0.907 56.775 58.000 -0.529 0.000 1.210 389 F CB -0.457 38.206 39.000 -0.562 0.000 1.504 389 F HN 0.225 nan 8.300 nan 0.000 0.598 390 H N -0.330 118.748 119.070 0.014 0.000 2.693 390 H HA 0.455 5.011 4.556 0.001 0.000 0.348 390 H C -0.292 175.048 175.328 0.020 0.000 1.222 390 H CA -1.134 54.932 56.048 0.030 0.000 1.270 390 H CB 1.304 31.084 29.762 0.030 0.000 1.798 390 H HN 0.371 nan 8.280 nan 0.000 0.592 391 E N 1.313 121.616 120.200 0.171 0.000 2.283 391 E HA 0.234 4.585 4.350 0.001 0.000 0.267 391 E C -2.463 174.177 176.600 0.066 0.000 1.045 391 E CA -2.114 54.346 56.400 0.101 0.000 0.884 391 E CB 0.335 30.092 29.700 0.096 0.000 1.106 391 E HN 0.324 nan 8.360 nan 0.000 0.408 392 P HA -0.043 nan 4.420 nan 0.000 0.265 392 P C -0.907 176.276 177.300 -0.195 0.000 1.193 392 P CA 0.292 63.392 63.100 -0.000 0.000 0.765 392 P CB 0.680 32.479 31.700 0.165 0.000 0.823 393 S N 0.985 116.334 115.700 -0.585 0.000 2.656 393 S HA 0.650 5.121 4.470 0.001 0.000 0.273 393 S C 1.017 174.736 174.600 -1.469 0.000 1.168 393 S CA -0.205 57.461 58.200 -0.890 0.000 0.817 393 S CB 1.032 64.075 63.200 -0.261 0.000 1.146 393 S HN 0.275 nan 8.310 nan 0.000 0.475 394 A N 0.415 122.530 122.820 -1.175 0.000 1.948 394 A HA 0.040 4.361 4.320 0.001 0.000 0.220 394 A C 1.545 178.829 177.584 -0.500 0.000 1.177 394 A CA 1.756 53.376 52.037 -0.695 0.000 0.636 394 A CB -1.239 17.420 19.000 -0.568 0.000 0.815 394 A HN 0.762 nan 8.150 nan 0.000 0.449 395 F N 0.657 120.387 119.950 -0.368 0.000 2.407 395 F HA -0.048 4.479 4.527 0.001 0.000 0.299 395 F C 1.619 177.275 175.800 -0.241 0.000 1.097 395 F CA 1.240 59.009 58.000 -0.386 0.000 1.422 395 F CB -0.424 38.276 39.000 -0.501 0.000 1.067 395 F HN 0.519 nan 8.300 nan 0.000 0.539 396 N N -1.225 117.464 118.700 -0.019 0.000 2.273 396 N HA 0.042 4.782 4.740 0.001 0.000 0.231 396 N C -0.244 175.252 175.510 -0.023 0.000 1.134 396 N CA 0.199 53.263 53.050 0.022 0.000 0.856 396 N CB -0.383 38.141 38.487 0.061 0.000 1.068 396 N HN -0.028 nan 8.380 nan 0.000 0.510 397 D N 0.155 120.513 120.400 -0.071 0.000 2.708 397 D HA -0.265 4.376 4.640 0.001 0.000 0.236 397 D C -0.883 175.509 176.300 0.152 0.000 1.146 397 D CA 0.417 54.447 54.000 0.050 0.000 0.662 397 D CB -1.678 39.169 40.800 0.079 0.000 1.059 397 D HN 0.415 nan 8.370 nan 0.000 0.428 398 F N -2.402 117.556 119.950 0.014 0.000 3.100 398 F HA -0.327 4.201 4.527 0.001 0.000 0.283 398 F C 0.904 176.717 175.800 0.023 0.000 0.900 398 F CA 1.076 59.084 58.000 0.014 0.000 1.010 398 F CB -1.212 37.786 39.000 -0.004 0.000 1.029 398 F HN 0.198 nan 8.300 nan 0.000 0.637 399 Q N 0.741 120.599 119.800 0.096 0.000 2.333 399 Q HA 0.681 5.021 4.340 0.001 0.000 0.267 399 Q C 0.138 176.169 176.000 0.053 0.000 1.012 399 Q CA -0.659 55.193 55.803 0.082 0.000 0.824 399 Q CB 2.866 31.646 28.738 0.070 0.000 1.290 399 Q HN 0.184 nan 8.270 nan 0.000 0.449 400 R N 1.441 121.969 120.500 0.046 0.000 2.808 400 R HA 0.600 4.940 4.340 0.001 0.000 0.272 400 R C -2.470 173.836 176.300 0.011 0.000 0.995 400 R CA -2.085 54.026 56.100 0.018 0.000 0.917 400 R CB 0.919 31.224 30.300 0.009 0.000 1.217 400 R HN 0.386 nan 8.270 nan 0.000 0.471 401 P HA 0.074 nan 4.420 nan 0.000 0.268 401 P C -0.566 176.734 177.300 0.001 0.000 1.208 401 P CA 0.013 63.101 63.100 -0.020 0.000 0.777 401 P CB 0.464 32.042 31.700 -0.203 0.000 0.875 402 A N 2.281 125.117 122.820 0.027 0.000 2.346 402 A HA 0.458 4.778 4.320 0.001 0.000 0.252 402 A C -0.081 177.331 177.584 -0.285 0.000 1.089 402 A CA -0.114 51.817 52.037 -0.177 0.000 0.797 402 A CB -0.237 18.615 19.000 -0.247 0.000 1.047 402 A HN 0.487 nan 8.150 nan 0.000 0.494 403 I N 0.350 120.617 120.570 -0.505 0.000 2.447 403 I HA 0.358 4.528 4.170 0.001 0.000 0.287 403 I C -1.492 174.131 176.117 -0.825 0.000 1.023 403 I CA -0.139 60.898 61.300 -0.438 0.000 1.083 403 I CB 1.555 39.355 38.000 -0.333 0.000 1.245 403 I HN 0.551 nan 8.210 nan 0.000 0.434 404 Y N 5.511 125.594 120.300 -0.361 0.000 2.393 404 Y HA 0.586 5.136 4.550 0.000 0.000 0.341 404 Y C -0.534 175.146 175.900 -0.368 0.000 0.988 404 Y CA -0.844 57.004 58.100 -0.419 0.000 1.078 404 Y CB 1.415 39.502 38.460 -0.622 0.000 1.203 404 Y HN 0.267 nan 8.280 nan 0.000 0.453 405 F N 3.712 123.795 119.950 0.222 0.000 2.450 405 F HA 0.718 5.245 4.527 0.001 0.000 0.332 405 F C -0.095 175.771 175.800 0.111 0.000 1.093 405 F CA -1.087 56.998 58.000 0.143 0.000 1.003 405 F CB 1.463 40.529 39.000 0.111 0.000 1.151 405 F HN 0.348 nan 8.300 nan 0.000 0.474 406 M N 3.372 123.134 119.600 0.271 0.000 2.593 406 M HA 0.850 5.331 4.480 0.001 0.000 0.290 406 M C -1.108 175.248 176.300 0.094 0.000 1.244 406 M CA -0.844 54.542 55.300 0.143 0.000 0.857 406 M CB 2.936 35.600 32.600 0.107 0.000 1.738 406 M HN 0.590 nan 8.290 nan 0.000 0.461 407 M N 0.006 119.622 119.600 0.028 0.000 2.531 407 M HA 0.759 5.239 4.480 0.001 0.000 0.286 407 M C -0.858 175.391 176.300 -0.086 0.000 1.232 407 M CA -0.777 54.522 55.300 -0.002 0.000 0.877 407 M CB 2.296 34.928 32.600 0.053 0.000 1.726 407 M HN 0.840 nan 8.290 nan 0.000 0.463 408 S N 0.590 116.260 115.700 -0.050 0.000 2.562 408 S HA 0.293 4.763 4.470 0.001 0.000 0.281 408 S C 0.442 174.967 174.600 -0.126 0.000 1.333 408 S CA -0.400 57.768 58.200 -0.052 0.000 1.052 408 S CB 0.123 63.331 63.200 0.014 0.000 0.884 408 S HN 0.647 nan 8.310 nan 0.000 0.506 409 F N 2.013 121.869 119.950 -0.156 0.000 2.115 409 F HA -0.163 4.365 4.527 0.001 0.000 0.300 409 F C 3.053 178.517 175.800 -0.560 0.000 1.092 409 F CA 1.985 59.750 58.000 -0.393 0.000 1.245 409 F CB -0.875 37.897 39.000 -0.379 0.000 0.995 409 F HN 0.785 nan 8.300 nan 0.000 0.481 410 S N -0.121 115.539 115.700 -0.066 0.000 2.359 410 S HA -0.210 4.260 4.470 0.001 0.000 0.224 410 S C 1.892 176.503 174.600 0.019 0.000 1.035 410 S CA 1.901 60.106 58.200 0.008 0.000 1.018 410 S CB -0.436 62.820 63.200 0.093 0.000 0.876 410 S HN 0.319 nan 8.310 nan 0.000 0.448 411 D N 0.006 120.413 120.400 0.011 0.000 2.117 411 D HA -0.086 4.554 4.640 0.001 0.000 0.197 411 D C 1.340 177.656 176.300 0.026 0.000 0.987 411 D CA 1.004 55.017 54.000 0.022 0.000 0.829 411 D CB -0.587 40.225 40.800 0.021 0.000 0.961 411 D HN 0.636 nan 8.370 nan 0.000 0.460 412 W N 1.253 122.403 121.300 -0.249 0.000 2.335 412 W HA -0.271 4.390 4.660 0.001 0.000 0.311 412 W C 1.927 178.344 176.519 -0.170 0.000 1.213 412 W CA 1.323 58.461 57.345 -0.346 0.000 1.274 412 W CB -0.819 28.350 29.460 -0.485 0.000 1.148 412 W HN -0.033 nan 8.180 nan 0.000 0.498 413 Y N 0.459 120.738 120.300 -0.035 0.000 2.151 413 Y HA -0.235 4.315 4.550 0.001 0.000 0.284 413 Y C 2.762 178.539 175.900 -0.205 0.000 1.166 413 Y CA 1.842 59.819 58.100 -0.204 0.000 1.163 413 Y CB -1.870 36.569 38.460 -0.035 0.000 0.974 413 Y HN -0.004 nan 8.280 nan 0.000 0.511 414 E N -0.043 120.191 120.200 0.057 0.000 2.153 414 E HA -0.196 4.154 4.350 0.001 0.000 0.194 414 E C 2.188 178.743 176.600 -0.074 0.000 0.988 414 E CA 1.354 57.751 56.400 -0.005 0.000 0.811 414 E CB -0.416 29.297 29.700 0.021 0.000 0.746 414 E HN 0.596 nan 8.360 nan 0.000 0.466 415 M N -0.460 119.062 119.600 -0.131 0.000 2.175 415 M HA -0.103 4.378 4.480 0.001 0.000 0.264 415 M C 2.713 178.877 176.300 -0.227 0.000 1.063 415 M CA 1.578 56.778 55.300 -0.167 0.000 1.119 415 M CB -0.315 32.162 32.600 -0.205 0.000 1.377 415 M HN 0.266 nan 8.290 nan 0.000 0.415 416 Q N 0.357 119.946 119.800 -0.351 0.000 2.084 416 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 416 Q C 1.609 177.472 176.000 -0.228 0.000 0.978 416 Q CA 1.894 57.468 55.803 -0.382 0.000 0.844 416 Q CB -0.158 28.243 28.738 -0.562 0.000 0.898 416 Q HN 0.560 nan 8.270 nan 0.000 0.426 417 D N -0.348 119.947 120.400 -0.176 0.000 2.234 417 D HA -0.076 4.564 4.640 0.001 0.000 0.205 417 D C 1.398 177.645 176.300 -0.089 0.000 0.962 417 D CA 1.053 54.981 54.000 -0.120 0.000 0.855 417 D CB -0.003 40.740 40.800 -0.094 0.000 0.951 417 D HN 0.163 nan 8.370 nan 0.000 0.500 418 A N -0.665 122.104 122.820 -0.084 0.000 2.235 418 A HA 0.447 4.767 4.320 0.001 0.000 0.208 418 A C 2.017 179.562 177.584 -0.064 0.000 1.172 418 A CA 0.891 52.893 52.037 -0.059 0.000 0.786 418 A CB -0.829 18.147 19.000 -0.041 0.000 0.804 418 A HN 0.649 nan 8.150 nan 0.000 0.479 419 G N -0.385 108.363 108.800 -0.087 0.000 2.176 419 G HA2 -0.355 3.606 3.960 0.001 0.000 0.253 419 G HA3 -0.355 3.606 3.960 0.001 0.000 0.253 419 G C 0.983 175.835 174.900 -0.079 0.000 0.979 419 G CA 0.745 45.798 45.100 -0.078 0.000 0.641 419 G HN 1.222 nan 8.290 nan 0.000 0.530 420 I N 0.279 120.792 120.570 -0.095 0.000 2.500 420 I HA 0.032 4.203 4.170 0.001 0.000 0.252 420 I C 2.610 178.676 176.117 -0.085 0.000 1.142 420 I CA 2.208 63.455 61.300 -0.088 0.000 1.451 420 I CB -0.429 37.514 38.000 -0.096 0.000 1.093 420 I HN 0.236 nan 8.210 nan 0.000 0.430 421 T N -0.847 113.637 114.554 -0.116 0.000 2.929 421 T HA -0.112 4.238 4.350 0.001 0.000 0.271 421 T C 1.830 176.518 174.700 -0.019 0.000 1.085 421 T CA 1.262 63.321 62.100 -0.069 0.000 1.125 421 T CB -0.945 67.828 68.868 -0.159 0.000 0.874 421 T HN 0.602 nan 8.240 nan 0.000 0.494 422 S N 0.151 115.827 115.700 -0.041 0.000 2.603 422 S HA 0.111 4.581 4.470 0.001 0.000 0.220 422 S C 0.090 174.686 174.600 -0.007 0.000 0.967 422 S CA -0.488 57.701 58.200 -0.019 0.000 0.920 422 S CB -0.290 62.891 63.200 -0.033 0.000 0.773 422 S HN 0.356 nan 8.310 nan 0.000 0.529 423 D N 1.866 122.260 120.400 -0.010 0.000 2.302 423 D HA 0.558 5.198 4.640 0.001 0.000 0.248 423 D C 1.181 177.489 176.300 0.013 0.000 1.094 423 D CA 0.188 54.185 54.000 -0.005 0.000 0.897 423 D CB 1.463 42.254 40.800 -0.016 0.000 1.200 423 D HN 0.196 nan 8.370 nan 0.000 0.429 424 A N 2.694 125.523 122.820 0.014 0.000 2.024 424 A HA -0.236 4.085 4.320 0.001 0.000 0.220 424 A C 1.882 179.486 177.584 0.034 0.000 1.164 424 A CA 1.256 53.305 52.037 0.021 0.000 0.643 424 A CB -0.381 18.628 19.000 0.015 0.000 0.806 424 A HN 0.517 nan 8.150 nan 0.000 0.451 425 M N -0.889 118.730 119.600 0.032 0.000 2.374 425 M HA 0.057 4.538 4.480 0.001 0.000 0.264 425 M C 1.311 177.682 176.300 0.119 0.000 1.067 425 M CA 1.315 56.646 55.300 0.052 0.000 1.103 425 M CB -0.445 32.170 32.600 0.026 0.000 1.402 425 M HN 0.309 nan 8.290 nan 0.000 0.444 426 M N -0.036 119.629 119.600 0.108 0.000 2.530 426 M HA 0.060 4.540 4.480 0.001 0.000 0.231 426 M C 1.360 177.795 176.300 0.225 0.000 1.180 426 M CA 0.359 55.788 55.300 0.214 0.000 0.985 426 M CB -1.019 31.627 32.600 0.076 0.000 1.623 426 M HN 0.368 nan 8.290 nan 0.000 0.475 427 K N 0.429 120.889 120.400 0.101 0.000 2.209 427 K HA -0.129 4.192 4.320 0.001 0.000 0.204 427 K C 0.777 177.297 176.600 -0.133 0.000 1.048 427 K CA 1.598 57.879 56.287 -0.010 0.000 0.940 427 K CB -0.336 32.169 32.500 0.009 0.000 0.729 427 K HN 0.382 nan 8.250 nan 0.000 0.451 428 N N -0.452 118.187 118.700 -0.103 0.000 2.398 428 N HA 0.095 4.836 4.740 0.001 0.000 0.188 428 N C -0.863 174.319 175.510 -0.547 0.000 1.122 428 N CA -0.213 52.647 53.050 -0.317 0.000 0.866 428 N CB 0.114 38.303 38.487 -0.497 0.000 0.970 428 N HN 0.028 nan 8.380 nan 0.000 0.462 429 F N 0.237 119.905 119.950 -0.471 0.000 2.420 429 F HA 0.395 4.923 4.527 0.001 0.000 0.342 429 F C -0.446 174.858 175.800 -0.828 0.000 1.113 429 F CA -0.761 56.967 58.000 -0.452 0.000 1.059 429 F CB 0.767 39.508 39.000 -0.433 0.000 1.128 429 F HN -0.175 nan 8.300 nan 0.000 0.475 430 F N 3.752 123.617 119.950 -0.141 0.000 2.500 430 F HA 0.422 4.950 4.527 0.001 0.000 0.349 430 F C -0.881 174.840 175.800 -0.132 0.000 1.127 430 F CA -0.884 57.091 58.000 -0.041 0.000 0.998 430 F CB 0.809 39.794 39.000 -0.026 0.000 1.237 430 F HN 0.191 nan 8.300 nan 0.000 0.439 431 F N 2.777 122.769 119.950 0.070 0.000 2.410 431 F HA 0.732 5.259 4.527 0.001 0.000 0.349 431 F C 0.313 175.976 175.800 -0.228 0.000 1.117 431 F CA -0.627 57.257 58.000 -0.194 0.000 1.104 431 F CB 1.326 39.987 39.000 -0.564 0.000 1.122 431 F HN 0.499 nan 8.300 nan 0.000 0.483 432 A N 4.497 127.280 122.820 -0.062 0.000 2.486 432 A HA 0.755 5.075 4.320 0.001 0.000 0.300 432 A C -2.954 174.551 177.584 -0.132 0.000 1.048 432 A CA -2.099 49.900 52.037 -0.064 0.000 0.696 432 A CB 1.342 20.361 19.000 0.031 0.000 1.278 432 A HN 0.403 nan 8.150 nan 0.000 0.405 433 P HA 0.001 nan 4.420 nan 0.000 0.259 433 P C 0.241 177.545 177.300 0.006 0.000 1.163 433 P CA 0.708 63.834 63.100 0.044 0.000 0.760 433 P CB 0.508 32.357 31.700 0.249 0.000 0.762 434 S N 3.853 119.536 115.700 -0.029 0.000 2.549 434 S HA 0.064 4.534 4.470 0.001 0.000 0.283 434 S C 0.791 175.390 174.600 -0.002 0.000 1.320 434 S CA -0.725 57.462 58.200 -0.022 0.000 1.058 434 S CB -0.055 63.123 63.200 -0.036 0.000 0.882 434 S HN 0.612 nan 8.310 nan 0.000 0.498 435 C N 0.000 119.285 119.300 -0.025 0.000 2.653 435 C HA 0.000 4.460 4.460 0.001 0.000 0.325 435 C CA 0.000 58.995 59.018 -0.039 0.000 1.963 435 C CB 0.000 27.701 27.740 -0.066 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568