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 1hv9_1_A DATA FIRST_RESID 4 DATA SEQUENCE NAMSVVILAA GKGTRMYSDL PKVLHTLAGK AMVQHVIDAA NELGAAHVHL DATA SEQUENCE VYGHGGDLLK QALKDDNLNW VLQAEQLGTG HAMQQAAPFF ADDEDILMLY DATA SEQUENCE GDVPLISVET LQRLRDAKPQ GGIGLLTVKL DDPTGYGRIT RENGKVTGIV DATA SEQUENCE EHKDATDEQR QIQEINTGIL IANGADMKRW LAKLTNNNAQ GEYYITDIIA DATA SEQUENCE LAYQEGREIV AVHPQRLSEV EGVNNRLQLS RLERVYQSEQ AEKLLLAGVM DATA SEQUENCE LRDPARFDLR GTLTHGRDVE IDTNVIIEGN VTLGHRVKIG TGCVIKNSVI DATA SEQUENCE GDDCEISPYT VVEDANLAAA CTIGPFARLR PGAELLEGAH VGNFVEMKKA DATA SEQUENCE RLGKGSKAGH LTYLGDAEIG DNVNIGAGTI TCNYDGANKF KTIIGDDVFV DATA SEQUENCE GSDTQLVAPV TVGKGATIAA GTTVTRNVGE NALAISRVPQ TQKEGWRRP 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.504 175.510 -0.009 0.000 1.280 4 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 4 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 5 A N 0.862 123.678 122.820 -0.006 0.000 2.340 5 A HA 0.853 5.173 4.320 0.000 0.000 0.331 5 A C -0.619 176.961 177.584 -0.007 0.000 1.140 5 A CA -0.396 51.638 52.037 -0.005 0.000 0.801 5 A CB 1.266 20.271 19.000 0.008 0.000 1.234 5 A HN 0.589 nan 8.150 nan 0.000 0.469 6 M N 1.567 121.162 119.600 -0.009 0.000 2.426 6 M HA 0.434 4.914 4.480 0.000 0.000 0.289 6 M C -1.846 174.451 176.300 -0.006 0.000 1.168 6 M CA -0.092 55.199 55.300 -0.015 0.000 0.933 6 M CB 1.983 34.569 32.600 -0.024 0.000 1.750 6 M HN 0.689 nan 8.290 nan 0.000 0.494 7 S N 1.702 117.401 115.700 -0.002 0.000 2.568 7 S HA 0.885 5.356 4.470 0.000 0.000 0.293 7 S C -1.334 173.268 174.600 0.003 0.000 1.089 7 S CA -0.519 57.704 58.200 0.038 0.000 0.945 7 S CB 2.378 65.677 63.200 0.166 0.000 1.077 7 S HN 0.519 nan 8.310 nan 0.000 0.485 8 V N 2.364 122.293 119.914 0.026 0.000 2.628 8 V HA 0.644 4.764 4.120 0.000 0.000 0.306 8 V C -0.731 175.428 176.094 0.109 0.000 1.045 8 V CA -0.609 61.707 62.300 0.027 0.000 0.905 8 V CB 1.935 33.756 31.823 -0.003 0.000 0.997 8 V HN 0.635 nan 8.190 nan 0.000 0.436 9 V N 5.350 125.333 119.914 0.116 0.000 2.487 9 V HA 0.536 4.656 4.120 0.000 0.000 0.298 9 V C -0.477 175.702 176.094 0.140 0.000 1.028 9 V CA -0.367 62.048 62.300 0.192 0.000 0.860 9 V CB 1.799 33.768 31.823 0.244 0.000 0.991 9 V HN 0.680 nan 8.190 nan 0.000 0.427 10 I N 5.615 126.258 120.570 0.121 0.000 2.382 10 I HA 0.389 4.559 4.170 0.000 0.000 0.286 10 I C -0.380 175.814 176.117 0.129 0.000 1.002 10 I CA -0.433 60.935 61.300 0.113 0.000 1.135 10 I CB 1.550 39.583 38.000 0.055 0.000 1.288 10 I HN 0.322 nan 8.210 nan 0.000 0.448 11 L N 6.398 127.719 121.223 0.162 0.000 2.315 11 L HA 0.451 4.791 4.340 0.000 0.000 0.283 11 L C 0.740 177.663 176.870 0.088 0.000 1.089 11 L CA -0.053 54.859 54.840 0.120 0.000 0.833 11 L CB 0.916 43.031 42.059 0.093 0.000 1.170 11 L HN 0.784 nan 8.230 nan 0.000 0.442 12 A N 2.733 125.614 122.820 0.101 0.000 2.573 12 A HA 0.543 4.863 4.320 0.000 0.000 0.269 12 A C 0.899 178.563 177.584 0.133 0.000 0.901 12 A CA 0.216 52.316 52.037 0.106 0.000 1.066 12 A CB 0.456 19.532 19.000 0.126 0.000 1.221 12 A HN 0.724 nan 8.150 nan 0.000 0.483 13 A N -0.321 122.559 122.820 0.101 0.000 2.430 13 A HA 0.569 4.889 4.320 0.000 0.000 0.243 13 A C 1.144 178.764 177.584 0.061 0.000 1.254 13 A CA 0.528 52.626 52.037 0.101 0.000 0.914 13 A CB -0.243 18.799 19.000 0.070 0.000 0.998 13 A HN 0.863 nan 8.150 nan 0.000 0.515 14 G N -0.384 108.433 108.800 0.028 0.000 2.507 14 G HA2 0.485 4.445 3.960 0.000 0.000 0.271 14 G HA3 0.485 4.445 3.960 0.000 0.000 0.271 14 G C 0.029 174.933 174.900 0.006 0.000 1.189 14 G CA 0.195 45.294 45.100 -0.001 0.000 0.859 14 G HN 0.673 nan 8.290 nan 0.000 0.542 15 K N -0.228 120.166 120.400 -0.009 0.000 2.205 15 K HA 0.634 4.954 4.320 0.000 0.000 0.279 15 K C 0.658 177.229 176.600 -0.047 0.000 1.027 15 K CA -0.178 56.100 56.287 -0.014 0.000 0.932 15 K CB 1.418 33.907 32.500 -0.019 0.000 1.032 15 K HN 1.258 nan 8.250 nan 0.000 0.466 16 G N 1.418 110.181 108.800 -0.061 0.000 4.637 16 G HA2 0.263 4.223 3.960 0.000 0.000 0.308 16 G HA3 0.263 4.223 3.960 0.000 0.000 0.308 16 G C 0.880 175.683 174.900 -0.161 0.000 1.377 16 G CA 0.423 45.458 45.100 -0.108 0.000 1.176 16 G HN 0.723 nan 8.290 nan 0.000 0.601 17 T N -0.304 114.150 114.554 -0.167 0.000 2.849 17 T HA -0.158 4.192 4.350 0.000 0.000 0.270 17 T C 2.139 176.541 174.700 -0.497 0.000 1.066 17 T CA 0.635 62.581 62.100 -0.257 0.000 1.130 17 T CB 0.093 68.849 68.868 -0.186 0.000 0.864 17 T HN 0.294 nan 8.240 nan 0.000 0.481 18 R N 0.162 120.427 120.500 -0.391 0.000 2.328 18 R HA 0.265 4.605 4.340 0.000 0.000 0.206 18 R C 1.756 177.825 176.300 -0.385 0.000 0.990 18 R CA 0.255 56.083 56.100 -0.454 0.000 1.085 18 R CB -0.230 29.984 30.300 -0.144 0.000 0.998 18 R HN 0.349 nan 8.270 nan 0.000 0.484 19 M N -1.594 117.780 119.600 -0.377 0.000 2.516 19 M HA 0.091 4.571 4.480 0.000 0.000 0.259 19 M C -0.306 175.997 176.300 0.004 0.000 1.146 19 M CA 0.356 55.566 55.300 -0.149 0.000 1.122 19 M CB 0.170 32.617 32.600 -0.256 0.000 1.341 19 M HN 0.075 nan 8.290 nan 0.000 0.478 20 Y N 0.436 120.736 120.300 -0.001 0.000 3.057 20 Y HA -0.206 4.344 4.550 0.000 0.000 0.192 20 Y C 0.510 176.441 175.900 0.051 0.000 1.448 20 Y CA 0.386 58.499 58.100 0.022 0.000 1.065 20 Y CB -2.126 36.347 38.460 0.022 0.000 1.369 20 Y HN 0.249 nan 8.280 nan 0.000 0.460 21 S N -0.708 115.050 115.700 0.097 0.000 2.632 21 S HA 0.577 5.047 4.470 0.000 0.000 0.289 21 S C 0.142 174.808 174.600 0.111 0.000 1.115 21 S CA -0.795 57.498 58.200 0.154 0.000 0.889 21 S CB 1.615 64.987 63.200 0.288 0.000 1.116 21 S HN 0.229 nan 8.310 nan 0.000 0.486 22 D N 1.531 121.995 120.400 0.108 0.000 2.424 22 D HA 0.255 4.895 4.640 0.000 0.000 0.220 22 D C -0.548 175.793 176.300 0.069 0.000 1.150 22 D CA 0.136 54.178 54.000 0.071 0.000 0.831 22 D CB 0.410 41.239 40.800 0.049 0.000 0.981 22 D HN 0.295 nan 8.370 nan 0.000 0.500 23 L N 0.779 122.079 121.223 0.129 0.000 2.365 23 L HA 0.489 4.829 4.340 0.000 0.000 0.273 23 L C -2.610 174.373 176.870 0.188 0.000 1.000 23 L CA -1.973 52.943 54.840 0.127 0.000 0.819 23 L CB 1.905 44.005 42.059 0.068 0.000 1.284 23 L HN -0.328 nan 8.230 nan 0.000 0.418 24 P HA 0.017 nan 4.420 nan 0.000 0.264 24 P C 0.018 177.410 177.300 0.154 0.000 1.183 24 P CA 0.117 63.284 63.100 0.111 0.000 0.763 24 P CB 0.500 32.256 31.700 0.094 0.000 0.807 25 K N 3.322 123.744 120.400 0.036 0.000 2.044 25 K HA -0.181 4.139 4.320 0.000 0.000 0.210 25 K C 1.351 177.969 176.600 0.030 0.000 1.049 25 K CA 2.156 58.393 56.287 -0.083 0.000 0.927 25 K CB -0.500 31.937 32.500 -0.105 0.000 0.713 25 K HN 0.345 nan 8.250 nan 0.000 0.443 26 V N -0.687 119.272 119.914 0.074 0.000 3.444 26 V HA -0.016 4.104 4.120 0.000 0.000 0.271 26 V C 1.529 177.696 176.094 0.122 0.000 1.188 26 V CA 1.024 63.379 62.300 0.092 0.000 1.168 26 V CB -0.427 31.448 31.823 0.088 0.000 0.810 26 V HN 0.249 nan 8.190 nan 0.000 0.500 27 L N -0.893 120.429 121.223 0.166 0.000 2.554 27 L HA 0.293 4.633 4.340 0.000 0.000 0.225 27 L C 1.075 178.031 176.870 0.143 0.000 1.104 27 L CA -0.065 54.856 54.840 0.135 0.000 0.866 27 L CB -0.292 41.829 42.059 0.103 0.000 1.047 27 L HN 0.417 nan 8.230 nan 0.000 0.468 28 H N 1.382 120.467 119.070 0.026 0.000 2.886 28 H HA 0.035 4.591 4.556 0.000 0.000 0.329 28 H C 0.459 175.801 175.328 0.023 0.000 1.044 28 H CA 0.079 56.139 56.048 0.021 0.000 1.456 28 H CB 0.890 30.663 29.762 0.019 0.000 1.464 28 H HN 0.108 nan 8.280 nan 0.000 0.573 29 T N 1.726 116.323 114.554 0.071 0.000 2.882 29 T HA 0.434 4.784 4.350 0.000 0.000 0.287 29 T C 0.082 174.807 174.700 0.041 0.000 1.014 29 T CA -0.968 61.164 62.100 0.054 0.000 1.049 29 T CB 1.199 70.075 68.868 0.012 0.000 1.001 29 T HN 0.428 nan 8.240 nan 0.000 0.525 30 L N 1.936 123.180 121.223 0.036 0.000 2.476 30 L HA 0.541 4.881 4.340 0.000 0.000 0.269 30 L C 0.365 177.192 176.870 -0.072 0.000 0.965 30 L CA -0.366 54.435 54.840 -0.065 0.000 0.845 30 L CB 1.254 43.184 42.059 -0.216 0.000 1.259 30 L HN 1.257 nan 8.230 nan 0.000 0.403 31 A N 3.290 126.044 122.820 -0.109 0.000 2.872 31 A HA -0.006 4.314 4.320 0.000 0.000 0.273 31 A C 1.235 178.805 177.584 -0.024 0.000 1.442 31 A CA 1.253 53.233 52.037 -0.096 0.000 0.801 31 A CB -2.240 16.523 19.000 -0.394 0.000 1.031 31 A HN 2.369 nan 8.150 nan 0.000 0.582 32 G N -1.764 107.028 108.800 -0.013 0.000 2.141 32 G HA2 -0.028 3.932 3.960 0.000 0.000 0.242 32 G HA3 -0.028 3.932 3.960 0.000 0.000 0.242 32 G C -0.101 174.783 174.900 -0.027 0.000 0.982 32 G CA 1.357 46.448 45.100 -0.016 0.000 0.662 32 G HN 2.471 nan 8.290 nan 0.000 0.527 33 K N -1.144 119.250 120.400 -0.010 0.000 2.546 33 K HA 0.790 5.110 4.320 0.000 0.000 0.264 33 K C 0.121 176.733 176.600 0.021 0.000 0.937 33 K CA -0.311 55.943 56.287 -0.055 0.000 0.833 33 K CB 1.273 33.650 32.500 -0.205 0.000 1.378 33 K HN 1.322 nan 8.250 nan 0.000 0.432 34 A N 3.636 126.462 122.820 0.009 0.000 2.584 34 A HA 0.005 4.325 4.320 0.000 0.000 0.239 34 A C 1.252 178.928 177.584 0.153 0.000 1.043 34 A CA 0.147 52.224 52.037 0.066 0.000 0.756 34 A CB -0.154 18.872 19.000 0.042 0.000 0.963 34 A HN 1.041 nan 8.150 nan 0.000 0.511 35 M N 3.212 122.915 119.600 0.172 0.000 2.113 35 M HA -0.202 4.278 4.480 0.000 0.000 0.255 35 M C 1.824 178.228 176.300 0.173 0.000 1.073 35 M CA 2.692 58.097 55.300 0.175 0.000 1.091 35 M CB -0.305 32.351 32.600 0.094 0.000 1.309 35 M HN 0.663 nan 8.290 nan 0.000 0.407 36 V N -0.357 119.625 119.914 0.113 0.000 2.759 36 V HA -0.249 3.871 4.120 0.000 0.000 0.256 36 V C 2.066 178.191 176.094 0.052 0.000 1.080 36 V CA 2.071 64.419 62.300 0.082 0.000 1.101 36 V CB -0.397 31.464 31.823 0.063 0.000 0.698 36 V HN 0.658 nan 8.190 nan 0.000 0.477 37 Q N -0.637 119.180 119.800 0.029 0.000 2.172 37 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 37 Q C 2.026 177.982 176.000 -0.073 0.000 0.964 37 Q CA 1.777 57.551 55.803 -0.048 0.000 0.855 37 Q CB -0.394 28.280 28.738 -0.105 0.000 0.918 37 Q HN 0.786 nan 8.270 nan 0.000 0.444 38 H N -1.076 117.985 119.070 -0.015 0.000 2.353 38 H HA -0.071 4.485 4.556 0.000 0.000 0.300 38 H C 1.907 177.235 175.328 0.001 0.000 1.090 38 H CA 1.794 57.834 56.048 -0.013 0.000 1.327 38 H CB 0.138 29.883 29.762 -0.029 0.000 1.383 38 H HN 0.168 nan 8.280 nan 0.000 0.508 39 V N 1.129 121.119 119.914 0.127 0.000 2.427 39 V HA -0.196 3.924 4.120 0.000 0.000 0.248 39 V C 2.660 178.772 176.094 0.030 0.000 1.051 39 V CA 1.262 63.606 62.300 0.074 0.000 1.048 39 V CB -0.440 31.425 31.823 0.071 0.000 0.666 39 V HN 0.276 nan 8.190 nan 0.000 0.456 40 I N 0.216 120.790 120.570 0.005 0.000 2.315 40 I HA -0.204 3.966 4.170 0.000 0.000 0.248 40 I C 2.258 178.360 176.117 -0.025 0.000 1.117 40 I CA 1.422 62.705 61.300 -0.028 0.000 1.404 40 I CB -0.442 37.526 38.000 -0.053 0.000 1.071 40 I HN 0.296 nan 8.210 nan 0.000 0.419 41 D N 1.151 121.539 120.400 -0.019 0.000 2.117 41 D HA -0.159 4.481 4.640 0.000 0.000 0.197 41 D C 2.255 178.556 176.300 0.002 0.000 0.987 41 D CA 1.607 55.596 54.000 -0.017 0.000 0.829 41 D CB -0.161 40.624 40.800 -0.026 0.000 0.961 41 D HN 0.339 nan 8.370 nan 0.000 0.460 42 A N 0.733 123.565 122.820 0.021 0.000 1.930 42 A HA 0.025 4.345 4.320 0.000 0.000 0.217 42 A C 2.273 179.859 177.584 0.003 0.000 1.175 42 A CA 1.966 54.017 52.037 0.023 0.000 0.627 42 A CB -0.623 18.399 19.000 0.037 0.000 0.815 42 A HN 0.226 nan 8.150 nan 0.000 0.443 43 A N 0.365 123.182 122.820 -0.005 0.000 1.877 43 A HA -0.186 4.134 4.320 0.000 0.000 0.216 43 A C 1.935 179.501 177.584 -0.029 0.000 1.186 43 A CA 1.770 53.796 52.037 -0.019 0.000 0.620 43 A CB -0.559 18.424 19.000 -0.027 0.000 0.822 43 A HN 0.523 nan 8.150 nan 0.000 0.443 44 N N -0.525 118.155 118.700 -0.033 0.000 2.270 44 N HA -0.116 4.624 4.740 0.000 0.000 0.181 44 N C 1.666 177.159 175.510 -0.028 0.000 1.016 44 N CA 1.348 54.375 53.050 -0.039 0.000 0.870 44 N CB -0.288 38.174 38.487 -0.042 0.000 0.979 44 N HN 0.792 nan 8.380 nan 0.000 0.431 45 E N 0.198 120.388 120.200 -0.017 0.000 2.274 45 E HA -0.090 4.260 4.350 0.000 0.000 0.194 45 E C 1.577 178.170 176.600 -0.011 0.000 0.996 45 E CA 0.357 56.751 56.400 -0.010 0.000 0.840 45 E CB 0.070 29.771 29.700 0.002 0.000 0.772 45 E HN 0.067 nan 8.360 nan 0.000 0.491 46 L N -0.566 120.649 121.223 -0.014 0.000 2.418 46 L HA 0.224 4.564 4.340 0.000 0.000 0.218 46 L C 1.360 178.218 176.870 -0.022 0.000 1.125 46 L CA 1.635 56.466 54.840 -0.015 0.000 0.835 46 L CB 0.468 42.519 42.059 -0.014 0.000 0.953 46 L HN 0.305 nan 8.230 nan 0.000 0.454 47 G N -1.758 107.025 108.800 -0.029 0.000 2.168 47 G HA2 -0.148 3.812 3.960 0.000 0.000 0.197 47 G HA3 -0.148 3.812 3.960 0.000 0.000 0.197 47 G C 0.542 175.413 174.900 -0.048 0.000 0.997 47 G CA 0.014 45.092 45.100 -0.036 0.000 0.658 47 G HN 0.747 nan 8.290 nan 0.000 0.513 48 A N 0.105 122.896 122.820 -0.048 0.000 2.587 48 A HA 0.631 4.951 4.320 0.000 0.000 0.235 48 A C 1.710 179.239 177.584 -0.092 0.000 1.044 48 A CA 1.353 53.355 52.037 -0.057 0.000 0.754 48 A CB 0.328 19.296 19.000 -0.053 0.000 0.968 48 A HN 1.839 nan 8.150 nan 0.000 0.509 49 A N 2.365 125.118 122.820 -0.111 0.000 1.878 49 A HA 0.251 4.571 4.320 0.000 0.000 0.213 49 A C 0.927 178.284 177.584 -0.378 0.000 1.192 49 A CA 1.230 53.128 52.037 -0.231 0.000 0.619 49 A CB -0.302 18.569 19.000 -0.215 0.000 0.837 49 A HN 0.931 nan 8.150 nan 0.000 0.446 50 H N -2.682 116.321 119.070 -0.113 0.000 2.747 50 H HA 0.629 5.185 4.556 0.000 0.000 0.371 50 H C -1.443 173.690 175.328 -0.324 0.000 1.161 50 H CA -0.739 55.163 56.048 -0.243 0.000 1.167 50 H CB 2.345 31.926 29.762 -0.302 0.000 1.732 50 H HN 0.009 nan 8.280 nan 0.000 0.544 51 V N 3.538 123.290 119.914 -0.270 0.000 2.409 51 V HA 0.128 4.248 4.120 0.000 0.000 0.290 51 V C -0.681 175.186 176.094 -0.378 0.000 1.017 51 V CA -0.778 61.369 62.300 -0.255 0.000 0.841 51 V CB 0.842 32.558 31.823 -0.178 0.000 1.003 51 V HN 0.794 nan 8.190 nan 0.000 0.426 52 H N 5.516 124.559 119.070 -0.045 0.000 2.640 52 H HA 0.376 4.932 4.556 0.000 0.000 0.297 52 H C -0.315 174.961 175.328 -0.086 0.000 1.073 52 H CA -0.300 55.703 56.048 -0.075 0.000 1.305 52 H CB 2.015 31.807 29.762 0.050 0.000 1.404 52 H HN 0.440 nan 8.280 nan 0.000 0.459 53 L N 4.679 125.825 121.223 -0.128 0.000 2.260 53 L HA 0.192 4.532 4.340 0.000 0.000 0.289 53 L C -0.471 176.454 176.870 0.093 0.000 1.057 53 L CA -0.726 54.034 54.840 -0.134 0.000 0.811 53 L CB 0.558 42.292 42.059 -0.542 0.000 1.184 53 L HN 0.291 nan 8.230 nan 0.000 0.429 54 V N 6.273 126.277 119.914 0.150 0.000 2.350 54 V HA 0.307 4.427 4.120 0.000 0.000 0.276 54 V C -0.473 175.763 176.094 0.237 0.000 1.028 54 V CA -0.391 62.016 62.300 0.178 0.000 0.860 54 V CB 0.752 32.648 31.823 0.121 0.000 0.990 54 V HN 0.658 nan 8.190 nan 0.000 0.453 55 Y N 2.485 122.877 120.300 0.154 0.000 2.633 55 Y HA 0.925 5.475 4.550 0.000 0.000 0.339 55 Y C 0.746 176.738 175.900 0.152 0.000 1.045 55 Y CA -0.377 57.823 58.100 0.168 0.000 1.098 55 Y CB 1.979 40.590 38.460 0.253 0.000 1.296 55 Y HN 0.465 nan 8.280 nan 0.000 0.494 56 G N -0.370 108.497 108.800 0.111 0.000 2.894 56 G HA2 0.159 4.119 3.960 0.000 0.000 0.202 56 G HA3 0.159 4.119 3.960 0.000 0.000 0.202 56 G C -0.794 174.237 174.900 0.218 0.000 1.130 56 G CA 0.469 45.586 45.100 0.027 0.000 0.820 56 G HN 0.679 nan 8.290 nan 0.000 0.647 57 H N -1.957 117.233 119.070 0.199 0.000 2.941 57 H HA 0.500 5.056 4.556 0.000 0.000 0.344 57 H C 0.862 176.315 175.328 0.208 0.000 1.235 57 H CA -0.192 55.972 56.048 0.192 0.000 1.149 57 H CB 1.497 31.317 29.762 0.098 0.000 1.885 57 H HN 0.702 nan 8.280 nan 0.000 0.558 58 G N -0.114 108.457 108.800 -0.381 0.000 2.179 58 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 58 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 58 G C 1.266 176.096 174.900 -0.116 0.000 1.010 58 G CA 1.080 46.024 45.100 -0.259 0.000 0.736 58 G HN 1.007 nan 8.290 nan 0.000 0.513 59 G N -0.055 108.720 108.800 -0.042 0.000 2.475 59 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 59 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 59 G C 1.284 175.971 174.900 -0.356 0.000 1.125 59 G CA 1.660 46.588 45.100 -0.285 0.000 0.755 59 G HN 0.550 nan 8.290 nan 0.000 0.565 60 D N 0.097 120.364 120.400 -0.222 0.000 2.084 60 D HA -0.080 4.560 4.640 0.000 0.000 0.194 60 D C 2.455 178.641 176.300 -0.189 0.000 0.990 60 D CA 0.444 54.320 54.000 -0.207 0.000 0.826 60 D CB -0.208 40.508 40.800 -0.140 0.000 0.971 60 D HN 0.090 nan 8.370 nan 0.000 0.453 61 L N 0.497 121.634 121.223 -0.144 0.000 2.191 61 L HA -0.055 4.285 4.340 0.000 0.000 0.212 61 L C 2.422 179.244 176.870 -0.080 0.000 1.103 61 L CA 0.922 55.705 54.840 -0.095 0.000 0.769 61 L CB -1.067 40.953 42.059 -0.066 0.000 0.908 61 L HN 0.218 nan 8.230 nan 0.000 0.438 62 L N -1.031 120.129 121.223 -0.104 0.000 2.023 62 L HA -0.207 4.133 4.340 0.000 0.000 0.205 62 L C 2.462 179.302 176.870 -0.049 0.000 1.073 62 L CA 1.030 55.862 54.840 -0.013 0.000 0.745 62 L CB -0.367 41.724 42.059 0.054 0.000 0.900 62 L HN 0.121 nan 8.230 nan 0.000 0.435 63 K N -0.238 119.911 120.400 -0.419 0.000 2.147 63 K HA -0.179 4.141 4.320 0.000 0.000 0.205 63 K C 2.139 178.634 176.600 -0.175 0.000 1.049 63 K CA 1.068 57.054 56.287 -0.502 0.000 0.936 63 K CB -0.131 31.911 32.500 -0.763 0.000 0.722 63 K HN 0.256 nan 8.250 nan 0.000 0.446 64 Q N -0.562 119.149 119.800 -0.148 0.000 2.061 64 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 64 Q C 2.045 178.025 176.000 -0.033 0.000 0.984 64 Q CA 1.735 57.488 55.803 -0.084 0.000 0.846 64 Q CB -0.128 28.563 28.738 -0.079 0.000 0.902 64 Q HN 0.407 nan 8.270 nan 0.000 0.421 65 A N -0.048 122.767 122.820 -0.008 0.000 2.021 65 A HA 0.097 4.417 4.320 0.000 0.000 0.216 65 A C 0.834 178.449 177.584 0.052 0.000 1.163 65 A CA 0.260 52.307 52.037 0.017 0.000 0.676 65 A CB 0.155 19.166 19.000 0.018 0.000 0.818 65 A HN 0.196 nan 8.150 nan 0.000 0.453 66 L N 0.424 121.719 121.223 0.119 0.000 2.280 66 L HA 0.387 4.727 4.340 0.000 0.000 0.287 66 L C -0.464 176.522 176.870 0.193 0.000 1.023 66 L CA -0.226 54.714 54.840 0.167 0.000 0.819 66 L CB 1.340 43.557 42.059 0.264 0.000 1.212 66 L HN 0.114 nan 8.230 nan 0.000 0.420 67 K N 2.649 123.112 120.400 0.106 0.000 3.207 67 K HA 0.298 4.618 4.320 0.000 0.000 0.166 67 K C -1.360 175.273 176.600 0.054 0.000 1.079 67 K CA -0.531 55.813 56.287 0.094 0.000 0.818 67 K CB 0.971 33.502 32.500 0.051 0.000 0.967 67 K HN 0.516 nan 8.250 nan 0.000 0.594 68 D N 0.185 120.612 120.400 0.045 0.000 2.229 68 D HA 0.162 4.802 4.640 0.000 0.000 0.249 68 D C 1.264 177.569 176.300 0.009 0.000 1.027 68 D CA -0.113 53.888 54.000 0.002 0.000 0.923 68 D CB 1.278 42.056 40.800 -0.036 0.000 1.174 68 D HN 0.329 nan 8.370 nan 0.000 0.443 69 D N 0.609 121.005 120.400 -0.006 0.000 2.103 69 D HA -0.147 4.493 4.640 0.000 0.000 0.199 69 D C 1.111 177.404 176.300 -0.012 0.000 0.978 69 D CA 0.799 54.799 54.000 0.000 0.000 0.829 69 D CB -0.756 40.040 40.800 -0.008 0.000 0.981 69 D HN 0.527 nan 8.370 nan 0.000 0.464 70 N N -0.030 118.643 118.700 -0.045 0.000 2.471 70 N HA 0.117 4.857 4.740 0.000 0.000 0.205 70 N C -0.108 175.344 175.510 -0.096 0.000 1.251 70 N CA -0.068 52.945 53.050 -0.061 0.000 0.843 70 N CB -0.293 38.129 38.487 -0.108 0.000 1.044 70 N HN 0.451 nan 8.380 nan 0.000 0.461 71 L N 0.923 122.081 121.223 -0.108 0.000 2.278 71 L HA 0.193 4.533 4.340 0.000 0.000 0.287 71 L C 0.071 176.784 176.870 -0.262 0.000 1.072 71 L CA -0.214 54.479 54.840 -0.245 0.000 0.819 71 L CB 0.480 42.381 42.059 -0.264 0.000 1.176 71 L HN 0.358 nan 8.230 nan 0.000 0.435 72 N N 4.048 122.533 118.700 -0.359 0.000 2.446 72 N HA 0.216 4.956 4.740 0.000 0.000 0.265 72 N C -1.421 173.928 175.510 -0.267 0.000 0.975 72 N CA -0.654 52.251 53.050 -0.243 0.000 0.928 72 N CB 0.990 39.323 38.487 -0.257 0.000 1.160 72 N HN 0.335 nan 8.380 nan 0.000 0.495 73 W N 3.338 124.628 121.300 -0.017 0.000 2.335 73 W HA 0.372 5.032 4.660 0.000 0.000 0.306 73 W C -0.164 176.443 176.519 0.148 0.000 1.216 73 W CA -0.530 56.876 57.345 0.102 0.000 1.237 73 W CB 0.879 30.389 29.460 0.084 0.000 1.243 73 W HN 0.025 nan 8.180 nan 0.000 0.493 74 V N 5.961 126.106 119.914 0.384 0.000 2.407 74 V HA 0.278 4.398 4.120 0.000 0.000 0.291 74 V C -0.414 175.744 176.094 0.107 0.000 1.018 74 V CA -1.148 61.288 62.300 0.226 0.000 0.842 74 V CB 1.194 33.102 31.823 0.142 0.000 0.996 74 V HN 0.380 nan 8.190 nan 0.000 0.426 75 L N 4.399 125.595 121.223 -0.044 0.000 2.326 75 L HA 0.494 4.834 4.340 0.000 0.000 0.278 75 L C 0.040 176.784 176.870 -0.210 0.000 1.092 75 L CA 0.663 55.260 54.840 -0.405 0.000 0.810 75 L CB 1.086 42.986 42.059 -0.265 0.000 1.153 75 L HN 0.785 nan 8.230 nan 0.000 0.439 76 Q N 4.027 123.688 119.800 -0.232 0.000 2.674 76 Q HA 0.361 4.701 4.340 0.000 0.000 0.249 76 Q C 0.470 176.438 176.000 -0.053 0.000 1.011 76 Q CA 0.085 55.850 55.803 -0.063 0.000 0.734 76 Q CB 1.433 30.172 28.738 0.002 0.000 1.201 76 Q HN 1.016 nan 8.270 nan 0.000 0.498 77 A N 3.444 126.241 122.820 -0.038 0.000 1.917 77 A HA -0.177 4.143 4.320 0.000 0.000 0.219 77 A C 0.485 178.058 177.584 -0.019 0.000 1.182 77 A CA 1.479 53.494 52.037 -0.035 0.000 0.633 77 A CB -0.082 18.905 19.000 -0.021 0.000 0.819 77 A HN 0.743 nan 8.150 nan 0.000 0.448 78 E N -0.529 119.680 120.200 0.014 0.000 2.210 78 E HA 0.527 4.877 4.350 0.000 0.000 0.266 78 E C -1.555 175.022 176.600 -0.039 0.000 0.883 78 E CA -0.929 55.453 56.400 -0.030 0.000 0.761 78 E CB 0.887 30.546 29.700 -0.069 0.000 1.156 78 E HN 0.114 nan 8.360 nan 0.000 0.412 79 Q N 2.335 122.111 119.800 -0.041 0.000 2.566 79 Q HA 0.165 4.505 4.340 0.000 0.000 0.221 79 Q C -0.343 175.618 176.000 -0.065 0.000 1.195 79 Q CA -0.056 55.738 55.803 -0.015 0.000 0.967 79 Q CB 0.423 29.164 28.738 0.005 0.000 1.337 79 Q HN 0.498 nan 8.270 nan 0.000 0.553 80 L N 0.625 121.730 121.223 -0.196 0.000 2.653 80 L HA 0.452 4.792 4.340 0.000 0.000 0.231 80 L C 0.658 177.588 176.870 0.100 0.000 1.153 80 L CA 0.244 54.993 54.840 -0.152 0.000 0.933 80 L CB -0.387 41.406 42.059 -0.444 0.000 1.175 80 L HN 0.607 nan 8.230 nan 0.000 0.473 81 G N -1.691 107.191 108.800 0.138 0.000 2.406 81 G HA2 -0.084 3.876 3.960 0.000 0.000 0.680 81 G HA3 -0.084 3.876 3.960 0.000 0.000 0.680 81 G C 0.635 175.675 174.900 0.234 0.000 1.338 81 G CA -0.176 45.056 45.100 0.221 0.000 0.941 81 G HN 0.067 nan 8.290 nan 0.000 0.633 82 T N -1.730 112.942 114.554 0.196 0.000 2.788 82 T HA 0.054 4.404 4.350 0.000 0.000 0.268 82 T C 2.565 177.394 174.700 0.214 0.000 1.044 82 T CA 2.281 64.486 62.100 0.174 0.000 1.139 82 T CB -0.479 68.482 68.868 0.155 0.000 0.867 82 T HN 1.841 nan 8.240 nan 0.000 0.454 83 G N 0.632 109.594 108.800 0.271 0.000 2.422 83 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 83 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 83 G C 1.373 176.387 174.900 0.189 0.000 1.146 83 G CA 0.990 46.247 45.100 0.261 0.000 0.769 83 G HN 0.759 nan 8.290 nan 0.000 0.547 84 H N 0.830 119.960 119.070 0.100 0.000 2.389 84 H HA 0.212 4.768 4.556 0.000 0.000 0.299 84 H C 2.596 177.900 175.328 -0.041 0.000 1.081 84 H CA 1.661 57.662 56.048 -0.079 0.000 1.345 84 H CB -0.114 29.591 29.762 -0.095 0.000 1.393 84 H HN 0.274 nan 8.280 nan 0.000 0.520 85 A N 0.688 123.550 122.820 0.069 0.000 1.930 85 A HA -0.117 4.203 4.320 0.000 0.000 0.217 85 A C 2.266 179.843 177.584 -0.011 0.000 1.175 85 A CA 1.541 53.592 52.037 0.023 0.000 0.627 85 A CB -0.409 18.655 19.000 0.107 0.000 0.815 85 A HN 0.446 nan 8.150 nan 0.000 0.443 86 M N -0.749 118.879 119.600 0.046 0.000 2.254 86 M HA -0.106 4.374 4.480 0.000 0.000 0.265 86 M C 2.167 178.430 176.300 -0.061 0.000 1.066 86 M CA 1.215 56.568 55.300 0.088 0.000 1.123 86 M CB -1.220 31.491 32.600 0.186 0.000 1.388 86 M HN 0.537 nan 8.290 nan 0.000 0.425 87 Q N -0.183 119.537 119.800 -0.133 0.000 2.181 87 Q HA -0.204 4.136 4.340 0.000 0.000 0.205 87 Q C 2.075 177.897 176.000 -0.297 0.000 0.980 87 Q CA 1.180 56.846 55.803 -0.229 0.000 0.862 87 Q CB 0.077 28.642 28.738 -0.288 0.000 0.905 87 Q HN 0.485 nan 8.270 nan 0.000 0.429 88 Q N -0.537 119.092 119.800 -0.286 0.000 2.079 88 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 88 Q C 1.896 177.800 176.000 -0.160 0.000 0.974 88 Q CA 1.465 57.135 55.803 -0.221 0.000 0.840 88 Q CB -0.298 28.335 28.738 -0.174 0.000 0.898 88 Q HN 0.369 nan 8.270 nan 0.000 0.430 89 A N 0.912 123.633 122.820 -0.164 0.000 2.067 89 A HA 0.174 4.494 4.320 0.000 0.000 0.217 89 A C 2.312 179.419 177.584 -0.794 0.000 1.156 89 A CA 1.134 53.066 52.037 -0.174 0.000 0.683 89 A CB -0.446 18.562 19.000 0.015 0.000 0.808 89 A HN 0.305 nan 8.150 nan 0.000 0.455 90 A N 1.167 123.362 122.820 -1.042 0.000 1.915 90 A HA -0.165 4.155 4.320 0.000 0.000 0.220 90 A C 0.197 177.168 177.584 -1.022 0.000 1.198 90 A CA 2.184 53.342 52.037 -1.464 0.000 0.647 90 A CB -1.890 16.719 19.000 -0.652 0.000 0.825 90 A HN 0.442 nan 8.150 nan 0.000 0.456 91 P HA -0.170 nan 4.420 nan 0.000 0.218 91 P C 0.643 177.511 177.300 -0.720 0.000 1.146 91 P CA 1.226 63.898 63.100 -0.713 0.000 0.820 91 P CB -0.220 30.955 31.700 -0.875 0.000 0.778 92 F N -3.292 116.455 119.950 -0.340 0.000 2.727 92 F HA 0.217 4.744 4.527 0.000 0.000 0.302 92 F C 1.112 176.946 175.800 0.056 0.000 1.097 92 F CA -0.484 57.421 58.000 -0.158 0.000 1.330 92 F CB -0.584 38.304 39.000 -0.187 0.000 1.084 92 F HN -0.193 nan 8.300 nan 0.000 0.578 93 F N 1.049 120.976 119.950 -0.038 0.000 2.418 93 F HA 0.469 4.997 4.527 0.000 0.000 0.341 93 F C 0.735 176.538 175.800 0.006 0.000 1.120 93 F CA -1.272 56.724 58.000 -0.006 0.000 1.232 93 F CB 0.635 39.609 39.000 -0.042 0.000 1.175 93 F HN -0.157 nan 8.300 nan 0.000 0.569 94 A N 2.406 125.360 122.820 0.224 0.000 2.276 94 A HA 0.232 4.552 4.320 0.000 0.000 0.316 94 A C 0.526 178.154 177.584 0.075 0.000 1.229 94 A CA -0.822 51.291 52.037 0.126 0.000 0.851 94 A CB 0.460 19.534 19.000 0.124 0.000 1.165 94 A HN 0.783 nan 8.150 nan 0.000 0.513 95 D N 1.516 121.942 120.400 0.042 0.000 2.203 95 D HA -0.194 4.446 4.640 0.000 0.000 0.199 95 D C 1.036 177.335 176.300 -0.002 0.000 0.997 95 D CA 2.000 56.003 54.000 0.005 0.000 0.863 95 D CB 0.074 40.868 40.800 -0.010 0.000 0.928 95 D HN 0.811 nan 8.370 nan 0.000 0.458 96 D N 0.372 120.779 120.400 0.013 0.000 2.325 96 D HA -0.073 4.567 4.640 0.000 0.000 0.225 96 D C 0.263 176.569 176.300 0.010 0.000 1.096 96 D CA -0.042 53.963 54.000 0.008 0.000 0.844 96 D CB -0.000 40.808 40.800 0.014 0.000 0.925 96 D HN 0.449 nan 8.370 nan 0.000 0.513 97 E N 0.127 120.334 120.200 0.012 0.000 2.277 97 E HA 0.324 4.674 4.350 0.000 0.000 0.266 97 E C -1.113 175.470 176.600 -0.029 0.000 0.901 97 E CA -0.863 55.539 56.400 0.005 0.000 0.782 97 E CB 1.507 31.228 29.700 0.035 0.000 1.228 97 E HN -0.277 nan 8.360 nan 0.000 0.424 98 D N 1.624 122.003 120.400 -0.034 0.000 2.304 98 D HA 0.288 4.928 4.640 0.000 0.000 0.247 98 D C -0.394 175.845 176.300 -0.101 0.000 1.089 98 D CA -0.087 53.881 54.000 -0.053 0.000 0.910 98 D CB 0.914 41.694 40.800 -0.032 0.000 1.199 98 D HN 0.324 nan 8.370 nan 0.000 0.426 99 I N 2.946 123.426 120.570 -0.150 0.000 2.410 99 I HA 0.207 4.377 4.170 0.000 0.000 0.286 99 I C -0.424 175.610 176.117 -0.140 0.000 1.009 99 I CA -0.763 60.385 61.300 -0.254 0.000 1.111 99 I CB 1.313 38.969 38.000 -0.573 0.000 1.262 99 I HN 0.165 nan 8.210 nan 0.000 0.443 100 L N 7.578 128.745 121.223 -0.094 0.000 2.296 100 L HA 0.583 4.923 4.340 0.000 0.000 0.286 100 L C -0.534 176.324 176.870 -0.019 0.000 1.023 100 L CA -0.102 54.713 54.840 -0.043 0.000 0.812 100 L CB 1.441 43.481 42.059 -0.030 0.000 1.223 100 L HN 0.621 nan 8.230 nan 0.000 0.421 101 M N 5.822 125.425 119.600 0.005 0.000 2.238 101 M HA 0.551 5.031 4.480 0.000 0.000 0.350 101 M C -1.583 174.733 176.300 0.027 0.000 1.138 101 M CA -0.416 54.916 55.300 0.052 0.000 1.040 101 M CB 0.971 33.627 32.600 0.093 0.000 1.639 101 M HN 0.671 nan 8.290 nan 0.000 0.451 102 L N 3.535 124.806 121.223 0.081 0.000 2.341 102 L HA 0.559 4.899 4.340 0.000 0.000 0.254 102 L C -1.472 175.559 176.870 0.268 0.000 1.040 102 L CA -0.899 53.975 54.840 0.057 0.000 0.837 102 L CB 2.493 44.576 42.059 0.041 0.000 1.425 102 L HN 0.614 nan 8.230 nan 0.000 0.414 103 Y N -0.873 119.453 120.300 0.043 0.000 2.387 103 Y HA 0.250 4.800 4.550 0.000 0.000 0.336 103 Y C 1.100 177.026 175.900 0.042 0.000 1.067 103 Y CA -0.928 57.200 58.100 0.047 0.000 1.114 103 Y CB 2.096 40.583 38.460 0.044 0.000 1.208 103 Y HN 0.768 nan 8.280 nan 0.000 0.458 104 G N 0.584 109.499 108.800 0.193 0.000 2.744 104 G HA2 -0.166 3.794 3.960 0.000 0.000 0.211 104 G HA3 -0.166 3.794 3.960 0.000 0.000 0.211 104 G C 0.310 175.275 174.900 0.109 0.000 1.143 104 G CA 0.302 45.476 45.100 0.123 0.000 0.788 104 G HN 0.730 nan 8.290 nan 0.000 0.534 105 D N -0.311 120.163 120.400 0.123 0.000 2.501 105 D HA 0.159 4.799 4.640 0.000 0.000 0.226 105 D C 0.167 176.531 176.300 0.105 0.000 1.198 105 D CA -0.447 53.606 54.000 0.088 0.000 0.830 105 D CB 0.392 41.221 40.800 0.048 0.000 1.014 105 D HN 0.029 nan 8.370 nan 0.000 0.496 106 V N 2.385 122.376 119.914 0.127 0.000 2.313 106 V HA 0.210 4.330 4.120 0.000 0.000 0.262 106 V C -1.515 174.611 176.094 0.053 0.000 1.011 106 V CA -1.080 61.276 62.300 0.094 0.000 0.858 106 V CB 1.653 33.544 31.823 0.114 0.000 1.104 106 V HN 0.004 nan 8.190 nan 0.000 0.456 107 P HA -0.059 nan 4.420 nan 0.000 0.221 107 P C 1.252 178.526 177.300 -0.043 0.000 1.150 107 P CA 1.008 64.090 63.100 -0.030 0.000 0.800 107 P CB 0.596 32.199 31.700 -0.162 0.000 0.787 108 L N -1.159 120.048 121.223 -0.027 0.000 2.591 108 L HA 0.121 4.461 4.340 0.000 0.000 0.228 108 L C 1.366 178.257 176.870 0.035 0.000 1.133 108 L CA -0.633 54.216 54.840 0.015 0.000 0.880 108 L CB -0.554 41.520 42.059 0.025 0.000 1.033 108 L HN -0.036 nan 8.230 nan 0.000 0.450 109 I N 1.332 121.916 120.570 0.023 0.000 2.919 109 I HA -0.143 4.027 4.170 0.000 0.000 0.303 109 I C 0.942 177.077 176.117 0.030 0.000 1.221 109 I CA 0.195 61.504 61.300 0.015 0.000 1.444 109 I CB 0.600 38.600 38.000 -0.001 0.000 1.331 109 I HN 0.154 nan 8.210 nan 0.000 0.572 110 S N 5.668 121.381 115.700 0.023 0.000 2.617 110 S HA 0.424 4.894 4.470 0.000 0.000 0.283 110 S C 0.964 175.575 174.600 0.018 0.000 1.189 110 S CA -0.521 57.697 58.200 0.029 0.000 1.036 110 S CB 1.652 64.867 63.200 0.025 0.000 1.014 110 S HN 0.502 nan 8.310 nan 0.000 0.522 111 V N 1.984 121.911 119.914 0.021 0.000 2.427 111 V HA -0.043 4.077 4.120 0.000 0.000 0.248 111 V C 3.274 179.371 176.094 0.005 0.000 1.051 111 V CA 2.445 64.752 62.300 0.012 0.000 1.048 111 V CB -2.035 29.797 31.823 0.014 0.000 0.666 111 V HN 1.026 nan 8.190 nan 0.000 0.456 112 E N 0.055 120.259 120.200 0.007 0.000 2.058 112 E HA -0.315 4.035 4.350 0.000 0.000 0.194 112 E C 2.196 178.795 176.600 -0.003 0.000 0.997 112 E CA 2.255 58.657 56.400 0.002 0.000 0.801 112 E CB -1.363 28.340 29.700 0.004 0.000 0.746 112 E HN 0.626 nan 8.360 nan 0.000 0.450 113 T N 0.542 115.095 114.554 -0.002 0.000 2.867 113 T HA 0.034 4.384 4.350 0.000 0.000 0.268 113 T C 2.055 176.746 174.700 -0.016 0.000 1.057 113 T CA 1.097 63.192 62.100 -0.009 0.000 1.136 113 T CB -0.229 68.635 68.868 -0.007 0.000 0.874 113 T HN 0.352 nan 8.240 nan 0.000 0.466 114 L N 0.734 121.949 121.223 -0.013 0.000 2.156 114 L HA -0.036 4.304 4.340 0.000 0.000 0.208 114 L C 2.849 179.708 176.870 -0.017 0.000 1.095 114 L CA 0.824 55.653 54.840 -0.017 0.000 0.770 114 L CB -0.420 41.631 42.059 -0.013 0.000 0.914 114 L HN 0.152 nan 8.230 nan 0.000 0.439 115 Q N 0.461 120.254 119.800 -0.013 0.000 2.123 115 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 115 Q C 2.267 178.258 176.000 -0.015 0.000 0.966 115 Q CA 1.395 57.191 55.803 -0.012 0.000 0.845 115 Q CB -0.075 28.658 28.738 -0.008 0.000 0.907 115 Q HN 0.284 nan 8.270 nan 0.000 0.439 116 R N -0.264 120.225 120.500 -0.017 0.000 2.073 116 R HA -0.144 4.196 4.340 0.000 0.000 0.234 116 R C 2.303 178.585 176.300 -0.029 0.000 1.134 116 R CA 1.362 57.449 56.100 -0.022 0.000 0.952 116 R CB -0.579 29.707 30.300 -0.024 0.000 0.850 116 R HN 0.280 nan 8.270 nan 0.000 0.433 117 L N 1.396 122.599 121.223 -0.033 0.000 2.042 117 L HA -0.201 4.139 4.340 0.000 0.000 0.210 117 L C 2.457 179.312 176.870 -0.025 0.000 1.076 117 L CA 1.722 56.540 54.840 -0.037 0.000 0.749 117 L CB -0.428 41.608 42.059 -0.038 0.000 0.893 117 L HN 0.057 nan 8.230 nan 0.000 0.432 118 R N -0.201 120.286 120.500 -0.020 0.000 2.097 118 R HA -0.193 4.147 4.340 0.000 0.000 0.236 118 R C 1.830 178.123 176.300 -0.011 0.000 1.135 118 R CA 2.097 58.188 56.100 -0.015 0.000 0.934 118 R CB -0.666 29.626 30.300 -0.014 0.000 0.846 118 R HN 0.511 nan 8.270 nan 0.000 0.431 119 D N -0.472 119.920 120.400 -0.013 0.000 2.350 119 D HA -0.087 4.553 4.640 0.000 0.000 0.216 119 D C 1.336 177.630 176.300 -0.010 0.000 0.968 119 D CA 0.920 54.914 54.000 -0.010 0.000 0.894 119 D CB 0.099 40.893 40.800 -0.010 0.000 0.909 119 D HN 0.322 nan 8.370 nan 0.000 0.520 120 A N 0.532 123.342 122.820 -0.016 0.000 2.044 120 A HA -0.049 4.271 4.320 0.000 0.000 0.213 120 A C 1.340 178.919 177.584 -0.007 0.000 1.169 120 A CA -0.071 51.955 52.037 -0.018 0.000 0.724 120 A CB -0.090 18.889 19.000 -0.036 0.000 0.840 120 A HN -0.030 nan 8.150 nan 0.000 0.463 121 K N 1.674 122.073 120.400 -0.001 0.000 2.473 121 K HA 0.024 4.344 4.320 0.000 0.000 0.277 121 K C -2.466 174.148 176.600 0.023 0.000 1.052 121 K CA -1.002 55.294 56.287 0.015 0.000 1.114 121 K CB 0.196 32.708 32.500 0.020 0.000 0.869 121 K HN 0.124 nan 8.250 nan 0.000 0.481 122 P HA -0.003 nan 4.420 nan 0.000 0.272 122 P C -0.768 176.560 177.300 0.046 0.000 1.230 122 P CA -0.309 62.813 63.100 0.037 0.000 0.788 122 P CB 0.492 32.219 31.700 0.044 0.000 0.949 123 Q N 1.089 120.912 119.800 0.039 0.000 2.271 123 Q HA 0.183 4.523 4.340 0.000 0.000 0.273 123 Q C 1.405 177.440 176.000 0.058 0.000 1.051 123 Q CA 1.485 57.311 55.803 0.039 0.000 0.901 123 Q CB -0.127 28.628 28.738 0.028 0.000 1.174 123 Q HN 0.877 nan 8.270 nan 0.000 0.385 124 G N 2.894 111.736 108.800 0.069 0.000 2.184 124 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 124 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 124 G C 0.498 175.510 174.900 0.186 0.000 0.975 124 G CA 0.344 45.506 45.100 0.104 0.000 0.642 124 G HN 0.825 nan 8.290 nan 0.000 0.536 125 G N -0.827 108.065 108.800 0.154 0.000 2.882 125 G HA2 0.720 4.680 3.960 0.000 0.000 0.164 125 G HA3 0.720 4.680 3.960 0.000 0.000 0.164 125 G C -0.257 174.763 174.900 0.200 0.000 1.429 125 G CA -0.435 44.768 45.100 0.171 0.000 1.059 125 G HN 0.735 nan 8.290 nan 0.000 0.581 126 I N -0.367 120.276 120.570 0.121 0.000 2.722 126 I HA 0.467 4.637 4.170 0.000 0.000 0.295 126 I C -0.091 176.056 176.117 0.050 0.000 1.161 126 I CA -0.871 60.493 61.300 0.107 0.000 1.032 126 I CB 2.618 40.662 38.000 0.073 0.000 1.244 126 I HN 0.579 nan 8.210 nan 0.000 0.421 127 G N 5.339 114.162 108.800 0.039 0.000 2.335 127 G HA2 0.630 4.590 3.960 0.000 0.000 0.316 127 G HA3 0.630 4.590 3.960 0.000 0.000 0.316 127 G C -1.523 173.373 174.900 -0.006 0.000 1.129 127 G CA -0.252 44.851 45.100 0.005 0.000 0.899 127 G HN 0.308 nan 8.290 nan 0.000 0.448 128 L N 2.366 123.573 121.223 -0.027 0.000 2.386 128 L HA 0.699 5.039 4.340 0.000 0.000 0.271 128 L C -1.018 175.819 176.870 -0.055 0.000 0.993 128 L CA -1.101 53.720 54.840 -0.032 0.000 0.819 128 L CB 2.176 44.221 42.059 -0.024 0.000 1.294 128 L HN 0.409 nan 8.230 nan 0.000 0.414 129 L N 4.056 125.247 121.223 -0.053 0.000 2.272 129 L HA 0.760 5.100 4.340 0.000 0.000 0.289 129 L C -0.229 176.628 176.870 -0.023 0.000 1.032 129 L CA 0.326 55.133 54.840 -0.055 0.000 0.810 129 L CB 1.375 43.397 42.059 -0.062 0.000 1.205 129 L HN 0.861 nan 8.230 nan 0.000 0.422 130 T N 2.395 116.972 114.554 0.038 0.000 2.906 130 T HA 0.850 5.200 4.350 0.000 0.000 0.295 130 T C -0.615 174.189 174.700 0.174 0.000 1.061 130 T CA -0.536 61.620 62.100 0.093 0.000 1.000 130 T CB 1.678 70.615 68.868 0.115 0.000 1.103 130 T HN 0.582 nan 8.240 nan 0.000 0.486 131 V N -2.766 117.160 119.914 0.020 0.000 2.962 131 V HA 1.027 5.147 4.120 0.000 0.000 0.313 131 V C -0.283 175.750 176.094 -0.103 0.000 1.099 131 V CA -1.223 61.042 62.300 -0.058 0.000 0.971 131 V CB 0.946 32.710 31.823 -0.097 0.000 1.028 131 V HN 1.388 nan 8.190 nan 0.000 0.430 132 K N 2.960 123.277 120.400 -0.138 0.000 2.213 132 K HA 0.876 5.196 4.320 0.000 0.000 0.270 132 K C -1.019 175.526 176.600 -0.092 0.000 1.002 132 K CA -0.491 55.731 56.287 -0.109 0.000 0.868 132 K CB 1.151 33.576 32.500 -0.126 0.000 1.093 132 K HN 0.832 nan 8.250 nan 0.000 0.454 133 L N 1.611 122.793 121.223 -0.068 0.000 2.333 133 L HA 0.381 4.721 4.340 0.000 0.000 0.269 133 L C 0.404 177.267 176.870 -0.012 0.000 1.010 133 L CA -1.138 53.672 54.840 -0.050 0.000 0.818 133 L CB 2.195 44.216 42.059 -0.063 0.000 1.306 133 L HN 0.752 nan 8.230 nan 0.000 0.430 134 D N 0.254 120.652 120.400 -0.003 0.000 2.084 134 D HA -0.133 4.507 4.640 0.000 0.000 0.194 134 D C 0.335 176.652 176.300 0.029 0.000 0.990 134 D CA 1.631 55.636 54.000 0.008 0.000 0.826 134 D CB 0.145 40.949 40.800 0.008 0.000 0.971 134 D HN 0.474 nan 8.370 nan 0.000 0.453 135 D N -0.116 120.313 120.400 0.048 0.000 2.472 135 D HA 0.131 4.771 4.640 0.000 0.000 0.234 135 D C -2.130 174.246 176.300 0.127 0.000 1.088 135 D CA -2.053 51.990 54.000 0.071 0.000 0.882 135 D CB 1.399 42.237 40.800 0.062 0.000 1.037 135 D HN -0.031 nan 8.370 nan 0.000 0.520 136 P HA 0.050 nan 4.420 nan 0.000 0.256 136 P C -0.090 177.364 177.300 0.257 0.000 1.335 136 P CA -0.176 63.061 63.100 0.230 0.000 0.808 136 P CB -0.213 31.577 31.700 0.150 0.000 1.305 137 T N 0.419 115.050 114.554 0.128 0.000 2.928 137 T HA 0.313 4.663 4.350 0.000 0.000 0.305 137 T C 1.568 176.028 174.700 -0.400 0.000 1.035 137 T CA 1.300 63.365 62.100 -0.058 0.000 1.145 137 T CB 0.172 68.990 68.868 -0.083 0.000 0.963 137 T HN 0.357 nan 8.240 nan 0.000 0.545 138 G N 2.062 110.361 108.800 -0.835 0.000 2.284 138 G HA2 -0.249 3.711 3.960 0.000 0.000 0.247 138 G HA3 -0.249 3.711 3.960 0.000 0.000 0.247 138 G C -0.002 174.578 174.900 -0.534 0.000 1.012 138 G CA -0.149 44.469 45.100 -0.803 0.000 0.618 138 G HN 0.720 nan 8.290 nan 0.000 0.521 139 Y N 1.154 121.434 120.300 -0.033 0.000 2.335 139 Y HA 0.518 5.068 4.550 0.000 0.000 0.323 139 Y C 1.420 177.349 175.900 0.047 0.000 1.224 139 Y CA -0.274 57.834 58.100 0.014 0.000 1.241 139 Y CB 1.054 39.523 38.460 0.014 0.000 1.235 139 Y HN 0.286 nan 8.280 nan 0.000 0.492 140 G N 2.234 111.149 108.800 0.191 0.000 2.340 140 G HA2 0.256 4.216 3.960 0.000 0.000 0.245 140 G HA3 0.256 4.216 3.960 0.000 0.000 0.245 140 G C -0.397 174.564 174.900 0.103 0.000 1.294 140 G CA -0.492 44.665 45.100 0.096 0.000 0.896 140 G HN 0.415 nan 8.290 nan 0.000 0.522 141 R N 1.140 121.683 120.500 0.073 0.000 2.349 141 R HA 0.314 4.654 4.340 0.000 0.000 0.299 141 R C 0.353 176.666 176.300 0.023 0.000 1.027 141 R CA -0.953 55.179 56.100 0.053 0.000 0.958 141 R CB 0.817 31.141 30.300 0.041 0.000 1.047 141 R HN 0.310 nan 8.270 nan 0.000 0.468 142 I N 3.589 124.167 120.570 0.014 0.000 2.301 142 I HA 0.137 4.307 4.170 0.000 0.000 0.292 142 I C 0.529 176.632 176.117 -0.023 0.000 1.046 142 I CA -0.226 61.070 61.300 -0.006 0.000 1.282 142 I CB 0.455 38.455 38.000 -0.000 0.000 1.409 142 I HN 0.594 nan 8.210 nan 0.000 0.484 143 T N 5.444 119.971 114.554 -0.045 0.000 2.799 143 T HA 0.667 5.017 4.350 0.000 0.000 0.286 143 T C 0.049 174.689 174.700 -0.100 0.000 0.973 143 T CA -0.815 61.247 62.100 -0.063 0.000 1.035 143 T CB 1.524 70.351 68.868 -0.068 0.000 0.932 143 T HN 0.561 nan 8.240 nan 0.000 0.469 144 R N 1.993 122.441 120.500 -0.085 0.000 2.803 144 R HA 0.607 4.947 4.340 0.000 0.000 0.276 144 R C -0.671 175.576 176.300 -0.089 0.000 0.978 144 R CA -0.944 55.095 56.100 -0.101 0.000 0.939 144 R CB 2.130 32.395 30.300 -0.058 0.000 1.179 144 R HN 0.692 nan 8.270 nan 0.000 0.472 145 E N 1.560 121.702 120.200 -0.096 0.000 2.224 145 E HA 0.188 4.538 4.350 0.000 0.000 0.265 145 E C -0.848 175.743 176.600 -0.014 0.000 0.878 145 E CA -0.695 55.676 56.400 -0.050 0.000 0.759 145 E CB 1.412 31.083 29.700 -0.048 0.000 1.164 145 E HN 0.506 nan 8.360 nan 0.000 0.414 146 N N 2.093 120.792 118.700 -0.002 0.000 2.721 146 N HA -0.240 4.500 4.740 0.000 0.000 0.249 146 N C 0.637 176.152 175.510 0.008 0.000 1.072 146 N CA 1.413 54.469 53.050 0.010 0.000 0.710 146 N CB -1.027 37.475 38.487 0.025 0.000 0.993 146 N HN 1.041 nan 8.380 nan 0.000 0.547 147 G N -1.318 107.481 108.800 -0.003 0.000 2.179 147 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 147 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 147 G C -0.041 174.856 174.900 -0.005 0.000 0.977 147 G CA 0.828 45.928 45.100 -0.001 0.000 0.641 147 G HN 0.496 nan 8.290 nan 0.000 0.533 148 K N 0.446 120.835 120.400 -0.017 0.000 2.244 148 K HA 0.552 4.872 4.320 0.000 0.000 0.260 148 K C 0.363 176.897 176.600 -0.109 0.000 0.951 148 K CA -0.922 55.349 56.287 -0.026 0.000 0.826 148 K CB 2.733 35.253 32.500 0.034 0.000 1.108 148 K HN 0.012 nan 8.250 nan 0.000 0.433 149 V N 3.164 123.020 119.914 -0.097 0.000 2.475 149 V HA -0.077 4.043 4.120 0.000 0.000 0.292 149 V C 1.408 177.314 176.094 -0.313 0.000 1.003 149 V CA 0.916 63.130 62.300 -0.144 0.000 1.120 149 V CB 0.241 32.017 31.823 -0.080 0.000 0.937 149 V HN 1.012 nan 8.190 nan 0.000 0.476 150 T N 0.971 115.270 114.554 -0.424 0.000 3.084 150 T HA 0.584 4.934 4.350 0.000 0.000 0.270 150 T C 0.500 174.975 174.700 -0.375 0.000 1.008 150 T CA 0.323 61.956 62.100 -0.779 0.000 0.900 150 T CB 0.425 68.737 68.868 -0.927 0.000 1.084 150 T HN 1.297 nan 8.240 nan 0.000 0.538 151 G N 0.663 109.339 108.800 -0.206 0.000 2.341 151 G HA2 0.425 4.385 3.960 0.000 0.000 0.293 151 G HA3 0.425 4.385 3.960 0.000 0.000 0.293 151 G C -2.259 172.604 174.900 -0.061 0.000 1.298 151 G CA -0.969 44.067 45.100 -0.107 0.000 0.868 151 G HN 0.370 nan 8.290 nan 0.000 0.540 152 I N 0.075 120.632 120.570 -0.022 0.000 2.569 152 I HA 0.486 4.656 4.170 0.000 0.000 0.290 152 I C -0.490 175.640 176.117 0.022 0.000 1.088 152 I CA -1.146 60.154 61.300 0.001 0.000 1.047 152 I CB 2.419 40.426 38.000 0.013 0.000 1.237 152 I HN 0.322 nan 8.210 nan 0.000 0.421 153 V N 4.894 124.820 119.914 0.020 0.000 2.357 153 V HA 0.323 4.443 4.120 0.000 0.000 0.284 153 V C 0.179 176.291 176.094 0.030 0.000 1.018 153 V CA -0.870 61.449 62.300 0.032 0.000 0.841 153 V CB 1.160 32.992 31.823 0.013 0.000 0.991 153 V HN 0.576 nan 8.190 nan 0.000 0.437 154 E N 1.817 122.034 120.200 0.029 0.000 2.415 154 E HA -0.011 4.338 4.350 0.000 0.000 0.262 154 E C 1.077 177.702 176.600 0.041 0.000 1.038 154 E CA 0.232 56.621 56.400 -0.018 0.000 0.921 154 E CB 0.682 30.282 29.700 -0.167 0.000 0.950 154 E HN 0.769 nan 8.360 nan 0.000 0.438 155 H N 2.556 121.605 119.070 -0.034 0.000 2.390 155 H HA -0.185 4.371 4.556 0.000 0.000 0.298 155 H C 1.585 176.908 175.328 -0.008 0.000 1.106 155 H CA 2.342 58.377 56.048 -0.022 0.000 1.297 155 H CB 0.416 30.147 29.762 -0.051 0.000 1.375 155 H HN 0.149 nan 8.280 nan 0.000 0.509 156 K N 0.293 120.753 120.400 0.100 0.000 2.148 156 K HA -0.089 4.231 4.320 0.000 0.000 0.204 156 K C 1.203 177.809 176.600 0.010 0.000 1.050 156 K CA 1.694 58.021 56.287 0.066 0.000 0.942 156 K CB -0.010 32.556 32.500 0.109 0.000 0.724 156 K HN 0.532 nan 8.250 nan 0.000 0.446 157 D N -0.323 120.095 120.400 0.030 0.000 2.327 157 D HA 0.075 4.715 4.640 0.000 0.000 0.205 157 D C 0.398 176.686 176.300 -0.019 0.000 0.989 157 D CA 0.241 54.257 54.000 0.026 0.000 0.873 157 D CB 0.006 40.859 40.800 0.088 0.000 0.955 157 D HN 0.129 nan 8.370 nan 0.000 0.515 158 A N 1.454 124.240 122.820 -0.057 0.000 2.448 158 A HA 0.327 4.647 4.320 0.000 0.000 0.239 158 A C 0.923 178.458 177.584 -0.083 0.000 1.080 158 A CA 0.027 52.023 52.037 -0.069 0.000 0.779 158 A CB 0.089 19.034 19.000 -0.092 0.000 1.026 158 A HN 0.177 nan 8.150 nan 0.000 0.499 159 T N -1.201 113.318 114.554 -0.059 0.000 2.927 159 T HA 0.358 4.708 4.350 0.000 0.000 0.281 159 T C 0.387 175.051 174.700 -0.059 0.000 0.998 159 T CA -0.141 61.928 62.100 -0.052 0.000 1.019 159 T CB 0.824 69.673 68.868 -0.032 0.000 1.061 159 T HN 0.506 nan 8.240 nan 0.000 0.518 160 D N 0.699 121.070 120.400 -0.048 0.000 2.172 160 D HA -0.128 4.512 4.640 0.000 0.000 0.196 160 D C 1.847 178.129 176.300 -0.030 0.000 0.999 160 D CA 1.586 55.562 54.000 -0.040 0.000 0.856 160 D CB -0.138 40.647 40.800 -0.025 0.000 0.934 160 D HN 0.727 nan 8.370 nan 0.000 0.453 161 E N 0.443 120.628 120.200 -0.025 0.000 2.047 161 E HA -0.113 4.237 4.350 0.000 0.000 0.191 161 E C 2.175 178.764 176.600 -0.018 0.000 0.987 161 E CA 0.767 57.156 56.400 -0.018 0.000 0.799 161 E CB -0.205 29.485 29.700 -0.015 0.000 0.752 161 E HN 0.355 nan 8.360 nan 0.000 0.449 162 Q N 0.103 119.888 119.800 -0.025 0.000 2.224 162 Q HA -0.004 4.336 4.340 0.000 0.000 0.203 162 Q C 1.811 177.799 176.000 -0.020 0.000 0.970 162 Q CA 0.669 56.459 55.803 -0.022 0.000 0.865 162 Q CB 0.055 28.778 28.738 -0.026 0.000 0.922 162 Q HN 0.139 nan 8.270 nan 0.000 0.445 163 R N 0.327 120.805 120.500 -0.036 0.000 2.285 163 R HA -0.106 4.234 4.340 0.000 0.000 0.213 163 R C 1.692 177.999 176.300 0.012 0.000 1.068 163 R CA 0.657 56.739 56.100 -0.029 0.000 1.004 163 R CB -0.005 30.253 30.300 -0.070 0.000 0.873 163 R HN 0.408 nan 8.270 nan 0.000 0.467 164 Q N 0.451 120.254 119.800 0.004 0.000 2.389 164 Q HA 0.084 4.424 4.340 0.000 0.000 0.204 164 Q C 0.284 176.292 176.000 0.014 0.000 0.944 164 Q CA 0.189 55.998 55.803 0.011 0.000 0.908 164 Q CB 0.263 29.003 28.738 0.003 0.000 1.002 164 Q HN 0.279 nan 8.270 nan 0.000 0.493 165 I N 1.587 122.165 120.570 0.013 0.000 2.598 165 I HA -0.127 4.043 4.170 0.000 0.000 0.284 165 I C 1.159 177.291 176.117 0.024 0.000 1.140 165 I CA 0.579 61.887 61.300 0.012 0.000 1.420 165 I CB 0.762 38.766 38.000 0.008 0.000 1.387 165 I HN 0.136 nan 8.210 nan 0.000 0.553 166 Q N 3.839 123.646 119.800 0.012 0.000 2.392 166 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 166 Q C 0.344 176.340 176.000 -0.006 0.000 0.917 166 Q CA 0.125 55.934 55.803 0.011 0.000 0.939 166 Q CB 0.351 29.087 28.738 -0.003 0.000 1.063 166 Q HN 0.585 nan 8.270 nan 0.000 0.516 167 E N 1.755 121.950 120.200 -0.008 0.000 2.180 167 E HA 0.235 4.585 4.350 0.000 0.000 0.283 167 E C -0.816 175.785 176.600 0.002 0.000 1.061 167 E CA -0.413 55.978 56.400 -0.015 0.000 0.861 167 E CB 0.446 30.143 29.700 -0.004 0.000 1.056 167 E HN 0.164 nan 8.360 nan 0.000 0.407 168 I N 1.507 122.067 120.570 -0.016 0.000 2.846 168 I HA 0.468 4.638 4.170 0.000 0.000 0.307 168 I C -0.507 175.600 176.117 -0.016 0.000 1.053 168 I CA -1.197 60.103 61.300 -0.001 0.000 1.050 168 I CB 1.664 39.653 38.000 -0.017 0.000 1.239 168 I HN 0.299 nan 8.210 nan 0.000 0.439 169 N N 2.097 120.809 118.700 0.020 0.000 2.470 169 N HA 0.185 4.925 4.740 0.000 0.000 0.268 169 N C 0.876 176.381 175.510 -0.008 0.000 1.136 169 N CA 0.429 53.486 53.050 0.012 0.000 0.961 169 N CB 1.083 39.593 38.487 0.038 0.000 1.067 169 N HN 0.873 nan 8.380 nan 0.000 0.468 170 T N 0.512 115.034 114.554 -0.054 0.000 3.054 170 T HA 0.228 4.578 4.350 0.000 0.000 0.259 170 T C 1.301 175.913 174.700 -0.146 0.000 1.092 170 T CA 0.578 62.620 62.100 -0.097 0.000 1.121 170 T CB -0.202 68.595 68.868 -0.118 0.000 0.912 170 T HN 0.718 nan 8.240 nan 0.000 0.489 171 G N 1.203 109.921 108.800 -0.137 0.000 2.218 171 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 171 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 171 G C -0.061 174.647 174.900 -0.320 0.000 0.994 171 G CA -0.214 44.745 45.100 -0.234 0.000 0.637 171 G HN 0.616 nan 8.290 nan 0.000 0.505 172 I N 2.004 122.413 120.570 -0.267 0.000 2.342 172 I HA 0.657 4.827 4.170 0.000 0.000 0.291 172 I C 0.281 176.349 176.117 -0.080 0.000 1.010 172 I CA -0.900 60.291 61.300 -0.182 0.000 1.308 172 I CB 1.255 39.154 38.000 -0.167 0.000 1.400 172 I HN 0.337 nan 8.210 nan 0.000 0.488 173 L N 5.792 126.993 121.223 -0.037 0.000 2.540 173 L HA 0.734 5.074 4.340 0.000 0.000 0.256 173 L C -1.140 175.737 176.870 0.011 0.000 1.001 173 L CA -0.701 54.138 54.840 -0.002 0.000 0.843 173 L CB 1.920 43.996 42.059 0.028 0.000 1.436 173 L HN 0.537 nan 8.230 nan 0.000 0.410 174 I N 0.805 121.387 120.570 0.021 0.000 2.582 174 I HA 0.960 5.130 4.170 0.000 0.000 0.292 174 I C -0.778 175.373 176.117 0.057 0.000 1.066 174 I CA -0.367 60.944 61.300 0.018 0.000 1.053 174 I CB 1.836 39.835 38.000 -0.002 0.000 1.241 174 I HN 1.169 nan 8.210 nan 0.000 0.421 175 A N 5.933 128.785 122.820 0.053 0.000 2.529 175 A HA 0.443 4.763 4.320 0.000 0.000 0.296 175 A C -1.588 176.003 177.584 0.011 0.000 1.205 175 A CA -0.779 51.319 52.037 0.102 0.000 0.671 175 A CB 1.449 20.606 19.000 0.263 0.000 1.301 175 A HN 0.711 nan 8.150 nan 0.000 0.450 176 N N -0.201 118.492 118.700 -0.013 0.000 2.524 176 N HA 0.274 5.014 4.740 0.000 0.000 0.283 176 N C 1.188 176.631 175.510 -0.111 0.000 1.142 176 N CA 0.472 53.482 53.050 -0.067 0.000 0.984 176 N CB 1.733 40.181 38.487 -0.066 0.000 1.155 176 N HN 0.776 nan 8.380 nan 0.000 0.467 177 G N 2.306 111.058 108.800 -0.080 0.000 2.476 177 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 177 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 177 G C 1.376 176.262 174.900 -0.024 0.000 1.164 177 G CA 1.314 46.404 45.100 -0.016 0.000 0.768 177 G HN 0.748 nan 8.290 nan 0.000 0.560 178 A N 1.163 123.929 122.820 -0.090 0.000 1.858 178 A HA -0.082 4.238 4.320 0.000 0.000 0.216 178 A C 2.129 179.525 177.584 -0.312 0.000 1.190 178 A CA 2.184 54.134 52.037 -0.144 0.000 0.617 178 A CB -0.598 18.329 19.000 -0.122 0.000 0.827 178 A HN 0.313 nan 8.150 nan 0.000 0.443 179 D N -0.261 119.857 120.400 -0.469 0.000 2.103 179 D HA -0.195 4.445 4.640 0.000 0.000 0.190 179 D C 1.995 177.517 176.300 -1.297 0.000 0.997 179 D CA 1.457 54.808 54.000 -1.081 0.000 0.833 179 D CB -0.475 39.627 40.800 -1.164 0.000 0.961 179 D HN 0.265 nan 8.370 nan 0.000 0.447 180 M N 0.614 119.825 119.600 -0.649 0.000 2.108 180 M HA -0.200 4.280 4.480 0.000 0.000 0.257 180 M C 1.978 178.252 176.300 -0.044 0.000 1.071 180 M CA 1.432 56.658 55.300 -0.124 0.000 1.093 180 M CB -0.560 32.114 32.600 0.124 0.000 1.345 180 M HN 0.067 nan 8.290 nan 0.000 0.403 181 K N -0.609 119.732 120.400 -0.099 0.000 2.097 181 K HA -0.127 4.193 4.320 0.000 0.000 0.205 181 K C 1.999 178.539 176.600 -0.099 0.000 1.050 181 K CA 1.056 57.298 56.287 -0.075 0.000 0.938 181 K CB -0.137 32.314 32.500 -0.082 0.000 0.718 181 K HN 0.448 nan 8.250 nan 0.000 0.442 182 R N -0.170 120.204 120.500 -0.211 0.000 2.073 182 R HA -0.090 4.250 4.340 0.000 0.000 0.229 182 R C 2.186 178.524 176.300 0.065 0.000 1.120 182 R CA 1.137 57.163 56.100 -0.122 0.000 0.967 182 R CB -0.171 30.010 30.300 -0.197 0.000 0.862 182 R HN 0.289 nan 8.270 nan 0.000 0.436 183 W N 1.246 122.576 121.300 0.051 0.000 2.379 183 W HA 0.017 4.677 4.660 0.000 0.000 0.307 183 W C 2.022 178.580 176.519 0.065 0.000 1.200 183 W CA 0.194 57.576 57.345 0.061 0.000 1.297 183 W CB -1.040 28.464 29.460 0.073 0.000 1.140 183 W HN 0.040 nan 8.180 nan 0.000 0.507 184 L N 0.387 121.780 121.223 0.284 0.000 2.127 184 L HA -0.201 4.139 4.340 0.000 0.000 0.211 184 L C 2.485 179.423 176.870 0.113 0.000 1.089 184 L CA 1.558 56.505 54.840 0.179 0.000 0.757 184 L CB -0.998 41.125 42.059 0.108 0.000 0.899 184 L HN -0.085 nan 8.230 nan 0.000 0.434 185 A N -0.392 122.478 122.820 0.083 0.000 2.119 185 A HA -0.125 4.195 4.320 0.000 0.000 0.217 185 A C 1.910 179.544 177.584 0.084 0.000 1.153 185 A CA 0.951 53.017 52.037 0.048 0.000 0.692 185 A CB -0.156 18.854 19.000 0.017 0.000 0.799 185 A HN 0.354 nan 8.150 nan 0.000 0.458 186 K N -0.164 120.312 120.400 0.127 0.000 2.410 186 K HA 0.312 4.632 4.320 0.000 0.000 0.200 186 K C -0.440 176.240 176.600 0.134 0.000 1.023 186 K CA -0.169 56.193 56.287 0.124 0.000 1.149 186 K CB 0.117 32.701 32.500 0.139 0.000 0.859 186 K HN 0.376 nan 8.250 nan 0.000 0.514 187 L N 1.923 123.248 121.223 0.171 0.000 2.349 187 L HA 0.146 4.486 4.340 0.000 0.000 0.275 187 L C 0.760 177.775 176.870 0.242 0.000 1.115 187 L CA -0.110 54.856 54.840 0.210 0.000 0.820 187 L CB 1.040 43.279 42.059 0.299 0.000 1.135 187 L HN 0.109 nan 8.230 nan 0.000 0.445 188 T N -0.751 113.850 114.554 0.078 0.000 2.907 188 T HA 0.374 4.724 4.350 0.000 0.000 0.290 188 T C -0.095 174.360 174.700 -0.409 0.000 1.066 188 T CA -0.896 61.161 62.100 -0.072 0.000 1.012 188 T CB 1.693 70.523 68.868 -0.063 0.000 1.184 188 T HN 0.629 nan 8.240 nan 0.000 0.522 189 N N 0.688 119.032 118.700 -0.592 0.000 2.535 189 N HA 0.165 4.905 4.740 0.000 0.000 0.294 189 N C -1.004 174.261 175.510 -0.409 0.000 1.408 189 N CA -0.729 51.906 53.050 -0.692 0.000 0.927 189 N CB -0.439 37.453 38.487 -0.992 0.000 1.276 189 N HN 0.441 nan 8.380 nan 0.000 0.505 190 N N 1.858 120.380 118.700 -0.297 0.000 2.482 190 N HA 0.153 4.893 4.740 0.000 0.000 0.242 190 N C -0.654 174.723 175.510 -0.220 0.000 1.100 190 N CA -0.068 52.860 53.050 -0.203 0.000 0.946 190 N CB 0.351 38.758 38.487 -0.134 0.000 1.227 190 N HN 0.627 nan 8.380 nan 0.000 0.508 191 N N -1.204 117.363 118.700 -0.222 0.000 3.261 191 N HA 0.345 5.085 4.740 0.000 0.000 0.248 191 N C 0.431 175.883 175.510 -0.097 0.000 1.498 191 N CA -0.685 52.250 53.050 -0.191 0.000 0.884 191 N CB 0.075 38.323 38.487 -0.399 0.000 1.428 191 N HN 0.031 nan 8.380 nan 0.000 0.517 192 A N -0.059 122.757 122.820 -0.007 0.000 1.869 192 A HA -0.264 4.056 4.320 0.000 0.000 0.218 192 A C 1.621 179.230 177.584 0.042 0.000 1.203 192 A CA 2.001 54.059 52.037 0.035 0.000 0.638 192 A CB -1.063 17.987 19.000 0.083 0.000 0.831 192 A HN 0.700 nan 8.150 nan 0.000 0.450 193 Q N -1.875 117.990 119.800 0.109 0.000 2.297 193 Q HA 0.106 4.446 4.340 0.000 0.000 0.204 193 Q C 1.236 177.246 176.000 0.016 0.000 0.962 193 Q CA 0.770 56.635 55.803 0.104 0.000 0.879 193 Q CB -0.226 28.662 28.738 0.250 0.000 0.947 193 Q HN 1.143 nan 8.270 nan 0.000 0.462 194 G N 2.014 110.770 108.800 -0.073 0.000 2.225 194 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 194 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 194 G C -0.290 174.519 174.900 -0.153 0.000 1.060 194 G CA 0.708 45.730 45.100 -0.129 0.000 0.833 194 G HN 0.453 nan 8.290 nan 0.000 0.498 195 E N -1.549 118.536 120.200 -0.191 0.000 2.440 195 E HA 0.617 4.967 4.350 0.000 0.000 0.263 195 E C -1.167 175.264 176.600 -0.281 0.000 0.938 195 E CA -1.372 54.957 56.400 -0.118 0.000 0.831 195 E CB 1.002 30.776 29.700 0.122 0.000 1.456 195 E HN 0.125 nan 8.360 nan 0.000 0.427 196 Y N 0.908 121.237 120.300 0.049 0.000 2.535 196 Y HA 0.195 4.745 4.550 0.000 0.000 0.349 196 Y C -0.516 175.544 175.900 0.268 0.000 0.992 196 Y CA -0.404 57.752 58.100 0.094 0.000 1.248 196 Y CB 0.091 38.636 38.460 0.142 0.000 1.124 196 Y HN 0.251 nan 8.280 nan 0.000 0.520 197 Y N 4.098 124.486 120.300 0.146 0.000 2.436 197 Y HA 0.018 4.568 4.550 0.000 0.000 0.343 197 Y C 1.319 177.308 175.900 0.148 0.000 1.008 197 Y CA -0.799 57.376 58.100 0.125 0.000 1.241 197 Y CB 0.865 39.368 38.460 0.073 0.000 1.153 197 Y HN 0.625 nan 8.280 nan 0.000 0.521 198 I N 2.626 123.375 120.570 0.300 0.000 2.756 198 I HA -0.204 3.966 4.170 0.000 0.000 0.262 198 I C 2.341 178.576 176.117 0.197 0.000 1.225 198 I CA 1.568 63.012 61.300 0.240 0.000 1.472 198 I CB -0.315 37.818 38.000 0.221 0.000 1.094 198 I HN 0.670 nan 8.210 nan 0.000 0.454 199 T N -0.789 113.877 114.554 0.186 0.000 3.007 199 T HA -0.137 4.213 4.350 0.000 0.000 0.270 199 T C 1.569 176.339 174.700 0.116 0.000 1.107 199 T CA 1.560 63.734 62.100 0.124 0.000 1.118 199 T CB -0.443 68.469 68.868 0.073 0.000 0.889 199 T HN 0.360 nan 8.240 nan 0.000 0.506 200 D N 1.446 121.944 120.400 0.163 0.000 2.178 200 D HA -0.038 4.602 4.640 0.000 0.000 0.202 200 D C 2.045 178.360 176.300 0.025 0.000 0.974 200 D CA 1.114 55.177 54.000 0.105 0.000 0.841 200 D CB -0.436 40.435 40.800 0.119 0.000 0.953 200 D HN 0.739 nan 8.370 nan 0.000 0.478 201 I N -1.650 118.942 120.570 0.037 0.000 2.502 201 I HA -0.229 3.941 4.170 0.000 0.000 0.258 201 I C 1.693 177.632 176.117 -0.298 0.000 1.172 201 I CA 0.896 62.143 61.300 -0.088 0.000 1.430 201 I CB -0.301 37.752 38.000 0.088 0.000 1.086 201 I HN -0.131 nan 8.210 nan 0.000 0.440 202 I N 2.267 122.746 120.570 -0.151 0.000 2.252 202 I HA -0.208 3.962 4.170 0.000 0.000 0.245 202 I C 3.039 179.067 176.117 -0.148 0.000 1.102 202 I CA 1.673 62.878 61.300 -0.159 0.000 1.385 202 I CB -1.635 36.320 38.000 -0.074 0.000 1.064 202 I HN 0.386 nan 8.210 nan 0.000 0.414 203 A N 1.157 123.921 122.820 -0.094 0.000 1.855 203 A HA -0.130 4.190 4.320 0.000 0.000 0.215 203 A C 2.407 179.953 177.584 -0.064 0.000 1.191 203 A CA 1.089 53.106 52.037 -0.034 0.000 0.613 203 A CB -0.912 18.083 19.000 -0.010 0.000 0.829 203 A HN 0.352 nan 8.150 nan 0.000 0.442 204 L N -0.637 120.493 121.223 -0.154 0.000 2.013 204 L HA -0.292 4.048 4.340 0.000 0.000 0.212 204 L C 3.104 179.763 176.870 -0.351 0.000 1.073 204 L CA 1.391 56.107 54.840 -0.207 0.000 0.753 204 L CB -0.620 41.303 42.059 -0.227 0.000 0.890 204 L HN 0.480 nan 8.230 nan 0.000 0.432 205 A N -1.071 121.347 122.820 -0.670 0.000 1.930 205 A HA -0.274 4.046 4.320 0.000 0.000 0.217 205 A C 2.161 179.640 177.584 -0.174 0.000 1.175 205 A CA 1.445 53.102 52.037 -0.632 0.000 0.627 205 A CB -0.832 17.594 19.000 -0.956 0.000 0.815 205 A HN 0.463 nan 8.150 nan 0.000 0.443 206 Y N 1.250 121.422 120.300 -0.213 0.000 2.145 206 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 206 Y C 2.547 178.410 175.900 -0.062 0.000 1.145 206 Y CA 2.176 60.212 58.100 -0.106 0.000 1.148 206 Y CB -0.302 38.104 38.460 -0.090 0.000 0.981 206 Y HN 0.606 nan 8.280 nan 0.000 0.507 207 Q N -0.343 119.409 119.800 -0.080 0.000 2.482 207 Q HA -0.062 4.278 4.340 0.000 0.000 0.209 207 Q C 0.865 176.808 176.000 -0.095 0.000 0.961 207 Q CA 1.031 56.763 55.803 -0.118 0.000 0.945 207 Q CB -0.178 28.554 28.738 -0.010 0.000 1.012 207 Q HN 0.567 nan 8.270 nan 0.000 0.515 208 E N -0.070 120.084 120.200 -0.076 0.000 2.481 208 E HA 0.109 4.459 4.350 0.000 0.000 0.198 208 E C 0.663 177.244 176.600 -0.031 0.000 1.027 208 E CA 0.367 56.768 56.400 0.001 0.000 0.900 208 E CB 0.774 30.542 29.700 0.113 0.000 0.993 208 E HN 0.657 nan 8.360 nan 0.000 0.482 209 G N 2.024 110.746 108.800 -0.130 0.000 2.213 209 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 209 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 209 G C 0.471 175.319 174.900 -0.087 0.000 0.991 209 G CA -0.249 44.766 45.100 -0.142 0.000 0.629 209 G HN 0.007 nan 8.290 nan 0.000 0.517 210 R N 1.379 121.867 120.500 -0.021 0.000 2.801 210 R HA 0.490 4.830 4.340 0.000 0.000 0.273 210 R C 0.715 177.043 176.300 0.046 0.000 1.080 210 R CA 0.500 56.628 56.100 0.047 0.000 1.197 210 R CB -0.069 30.308 30.300 0.130 0.000 1.109 210 R HN 0.830 nan 8.270 nan 0.000 0.535 211 E N 0.231 120.477 120.200 0.076 0.000 2.238 211 E HA 0.527 4.877 4.350 0.000 0.000 0.267 211 E C -0.987 175.659 176.600 0.076 0.000 0.887 211 E CA -0.844 55.612 56.400 0.095 0.000 0.769 211 E CB 1.288 31.033 29.700 0.075 0.000 1.187 211 E HN 0.267 nan 8.360 nan 0.000 0.416 212 I N 2.442 123.053 120.570 0.069 0.000 2.354 212 I HA 0.253 4.423 4.170 0.000 0.000 0.292 212 I C -0.693 175.430 176.117 0.011 0.000 0.989 212 I CA -0.871 60.445 61.300 0.027 0.000 1.188 212 I CB 1.743 39.742 38.000 -0.002 0.000 1.342 212 I HN 0.418 nan 8.210 nan 0.000 0.457 213 V N 5.119 125.033 119.914 -0.000 0.000 2.483 213 V HA 0.818 4.938 4.120 0.000 0.000 0.295 213 V C 0.159 176.221 176.094 -0.053 0.000 1.035 213 V CA -0.684 61.602 62.300 -0.023 0.000 0.896 213 V CB 1.644 33.454 31.823 -0.020 0.000 0.986 213 V HN 0.840 nan 8.190 nan 0.000 0.447 214 A N 4.572 127.341 122.820 -0.086 0.000 2.287 214 A HA 0.811 5.131 4.320 0.000 0.000 0.317 214 A C -0.484 176.904 177.584 -0.326 0.000 1.220 214 A CA -0.492 51.458 52.037 -0.145 0.000 0.835 214 A CB 1.363 20.313 19.000 -0.083 0.000 1.180 214 A HN 1.264 nan 8.150 nan 0.000 0.500 215 V N 1.337 121.048 119.914 -0.338 0.000 2.881 215 V HA 0.761 4.881 4.120 0.000 0.000 0.316 215 V C -0.616 175.176 176.094 -0.504 0.000 1.070 215 V CA -0.744 61.294 62.300 -0.437 0.000 0.976 215 V CB 1.613 33.320 31.823 -0.193 0.000 1.038 215 V HN 0.853 nan 8.190 nan 0.000 0.446 216 H N 2.043 121.098 119.070 -0.026 0.000 2.670 216 H HA 0.659 5.215 4.556 0.000 0.000 0.361 216 H C -2.579 172.731 175.328 -0.031 0.000 1.169 216 H CA -1.983 54.045 56.048 -0.033 0.000 1.198 216 H CB 1.774 31.518 29.762 -0.031 0.000 1.700 216 H HN 0.627 nan 8.280 nan 0.000 0.542 217 P HA 0.077 nan 4.420 nan 0.000 0.276 217 P C 0.541 177.862 177.300 0.035 0.000 1.252 217 P CA -0.358 62.762 63.100 0.033 0.000 0.802 217 P CB 1.582 33.287 31.700 0.008 0.000 1.035 218 Q N 0.383 120.194 119.800 0.018 0.000 2.123 218 Q HA -0.032 4.308 4.340 0.000 0.000 0.199 218 Q C 0.291 176.295 176.000 0.006 0.000 0.966 218 Q CA 1.652 57.463 55.803 0.013 0.000 0.845 218 Q CB 0.198 28.942 28.738 0.009 0.000 0.907 218 Q HN 0.363 nan 8.270 nan 0.000 0.439 219 R N -1.458 119.043 120.500 0.002 0.000 2.740 219 R HA 0.260 4.600 4.340 0.000 0.000 0.273 219 R C -0.032 176.262 176.300 -0.010 0.000 0.998 219 R CA -0.629 55.469 56.100 -0.004 0.000 0.900 219 R CB 0.839 31.139 30.300 -0.000 0.000 1.223 219 R HN 0.021 nan 8.270 nan 0.000 0.466 220 L N 0.909 122.122 121.223 -0.017 0.000 2.046 220 L HA -0.164 4.176 4.340 0.000 0.000 0.208 220 L C 1.866 178.724 176.870 -0.020 0.000 1.077 220 L CA 2.132 56.955 54.840 -0.028 0.000 0.747 220 L CB -0.372 41.668 42.059 -0.032 0.000 0.896 220 L HN 0.826 nan 8.230 nan 0.000 0.432 221 S N -1.595 114.101 115.700 -0.006 0.000 2.440 221 S HA -0.219 4.251 4.470 0.000 0.000 0.238 221 S C 1.761 176.364 174.600 0.005 0.000 1.010 221 S CA 1.016 59.218 58.200 0.004 0.000 0.972 221 S CB -0.568 62.641 63.200 0.015 0.000 0.774 221 S HN 0.509 nan 8.310 nan 0.000 0.501 222 E N 0.783 120.984 120.200 0.001 0.000 2.160 222 E HA -0.112 4.238 4.350 0.000 0.000 0.195 222 E C 1.405 177.999 176.600 -0.009 0.000 0.991 222 E CA 1.632 58.033 56.400 0.001 0.000 0.810 222 E CB -0.115 29.584 29.700 -0.002 0.000 0.742 222 E HN 0.679 nan 8.360 nan 0.000 0.466 223 V N -1.714 118.188 119.914 -0.021 0.000 3.006 223 V HA 0.288 4.408 4.120 0.000 0.000 0.357 223 V C -0.021 176.064 176.094 -0.014 0.000 1.377 223 V CA -0.401 61.878 62.300 -0.034 0.000 1.198 223 V CB 0.285 32.068 31.823 -0.066 0.000 1.216 223 V HN -0.065 nan 8.190 nan 0.000 0.520 224 E N 1.527 121.731 120.200 0.006 0.000 2.283 224 E HA 0.564 4.914 4.350 0.000 0.000 0.278 224 E C 0.401 177.037 176.600 0.060 0.000 1.027 224 E CA 0.098 56.516 56.400 0.030 0.000 0.843 224 E CB 1.985 31.699 29.700 0.023 0.000 1.062 224 E HN 0.662 nan 8.360 nan 0.000 0.401 225 G N 1.230 110.089 108.800 0.098 0.000 2.412 225 G HA2 0.406 4.366 3.960 0.000 0.000 0.318 225 G HA3 0.406 4.366 3.960 0.000 0.000 0.318 225 G C -0.676 174.265 174.900 0.067 0.000 1.146 225 G CA -0.459 44.707 45.100 0.110 0.000 0.882 225 G HN 0.326 nan 8.290 nan 0.000 0.501 226 V N 2.213 122.154 119.914 0.046 0.000 2.347 226 V HA 0.250 4.370 4.120 0.000 0.000 0.280 226 V C 0.020 176.111 176.094 -0.006 0.000 1.021 226 V CA -0.740 61.570 62.300 0.017 0.000 0.847 226 V CB 1.349 33.175 31.823 0.006 0.000 0.990 226 V HN 0.778 nan 8.190 nan 0.000 0.444 227 N N 3.534 122.227 118.700 -0.011 0.000 2.227 227 N HA 0.112 4.852 4.740 0.000 0.000 0.196 227 N C 0.076 175.557 175.510 -0.049 0.000 1.142 227 N CA 0.126 53.155 53.050 -0.036 0.000 0.887 227 N CB 0.818 39.289 38.487 -0.027 0.000 1.022 227 N HN 0.871 nan 8.380 nan 0.000 0.500 228 N N -1.374 117.311 118.700 -0.025 0.000 2.825 228 N HA 0.254 4.994 4.740 0.000 0.000 0.253 228 N C -0.001 175.516 175.510 0.011 0.000 1.426 228 N CA -0.650 52.396 53.050 -0.006 0.000 0.851 228 N CB 1.063 39.570 38.487 0.034 0.000 1.470 228 N HN -0.330 nan 8.380 nan 0.000 0.517 229 R N -0.757 119.768 120.500 0.042 0.000 2.237 229 R HA 0.044 4.384 4.340 0.000 0.000 0.219 229 R C 1.336 177.664 176.300 0.048 0.000 1.080 229 R CA 0.671 56.804 56.100 0.055 0.000 0.995 229 R CB -0.463 29.890 30.300 0.088 0.000 0.875 229 R HN 0.512 nan 8.270 nan 0.000 0.462 230 L N 1.016 122.266 121.223 0.045 0.000 2.072 230 L HA -0.112 4.228 4.340 0.000 0.000 0.205 230 L C 1.841 178.730 176.870 0.031 0.000 1.079 230 L CA 1.761 56.623 54.840 0.037 0.000 0.752 230 L CB -0.342 41.739 42.059 0.036 0.000 0.906 230 L HN 0.048 nan 8.230 nan 0.000 0.436 231 Q N -0.940 118.877 119.800 0.028 0.000 2.167 231 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 231 Q C 2.125 178.137 176.000 0.020 0.000 0.970 231 Q CA 1.564 57.383 55.803 0.025 0.000 0.855 231 Q CB -0.263 28.489 28.738 0.024 0.000 0.911 231 Q HN 0.463 nan 8.270 nan 0.000 0.438 232 L N -0.155 121.080 121.223 0.020 0.000 2.056 232 L HA -0.106 4.234 4.340 0.000 0.000 0.207 232 L C 2.178 179.058 176.870 0.017 0.000 1.078 232 L CA 1.656 56.505 54.840 0.016 0.000 0.749 232 L CB -0.727 41.350 42.059 0.030 0.000 0.901 232 L HN 0.012 nan 8.230 nan 0.000 0.433 233 S N -0.752 114.964 115.700 0.027 0.000 2.359 233 S HA -0.194 4.276 4.470 0.000 0.000 0.224 233 S C 2.178 176.795 174.600 0.027 0.000 1.035 233 S CA 1.191 59.408 58.200 0.028 0.000 1.018 233 S CB -0.232 62.986 63.200 0.031 0.000 0.876 233 S HN 0.401 nan 8.310 nan 0.000 0.448 234 R N 0.406 120.922 120.500 0.027 0.000 2.083 234 R HA -0.050 4.290 4.340 0.000 0.000 0.237 234 R C 2.277 178.596 176.300 0.031 0.000 1.137 234 R CA 1.348 57.465 56.100 0.028 0.000 0.951 234 R CB -0.588 29.727 30.300 0.026 0.000 0.851 234 R HN 0.410 nan 8.270 nan 0.000 0.434 235 L N 0.149 121.386 121.223 0.023 0.000 2.141 235 L HA -0.168 4.172 4.340 0.000 0.000 0.209 235 L C 2.434 179.328 176.870 0.040 0.000 1.094 235 L CA 1.211 56.065 54.840 0.023 0.000 0.763 235 L CB -0.409 41.647 42.059 -0.006 0.000 0.908 235 L HN 0.232 nan 8.230 nan 0.000 0.437 236 E N 0.318 120.533 120.200 0.025 0.000 2.077 236 E HA -0.223 4.127 4.350 0.000 0.000 0.193 236 E C 2.322 178.982 176.600 0.101 0.000 0.989 236 E CA 1.190 57.615 56.400 0.042 0.000 0.800 236 E CB 0.105 29.817 29.700 0.020 0.000 0.746 236 E HN 0.113 nan 8.360 nan 0.000 0.452 237 R N 0.019 120.562 120.500 0.072 0.000 2.090 237 R HA -0.008 4.332 4.340 0.000 0.000 0.228 237 R C 2.384 178.730 176.300 0.076 0.000 1.110 237 R CA 0.984 57.126 56.100 0.070 0.000 0.973 237 R CB -0.907 29.422 30.300 0.048 0.000 0.869 237 R HN 0.214 nan 8.270 nan 0.000 0.440 238 V N 0.459 120.419 119.914 0.076 0.000 2.261 238 V HA -0.288 3.832 4.120 0.000 0.000 0.246 238 V C 2.109 178.255 176.094 0.087 0.000 1.047 238 V CA 1.888 64.228 62.300 0.066 0.000 1.015 238 V CB -0.730 31.129 31.823 0.059 0.000 0.642 238 V HN 0.227 nan 8.190 nan 0.000 0.446 239 Y N 0.822 121.119 120.300 -0.005 0.000 2.128 239 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 239 Y C 2.736 178.649 175.900 0.022 0.000 1.154 239 Y CA 1.997 60.097 58.100 -0.000 0.000 1.149 239 Y CB -0.166 38.280 38.460 -0.024 0.000 0.976 239 Y HN 0.224 nan 8.280 nan 0.000 0.505 240 Q N -0.320 119.568 119.800 0.147 0.000 2.119 240 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 240 Q C 2.455 178.471 176.000 0.027 0.000 0.972 240 Q CA 1.590 57.436 55.803 0.071 0.000 0.847 240 Q CB -0.528 28.271 28.738 0.102 0.000 0.903 240 Q HN 0.454 nan 8.270 nan 0.000 0.433 241 S N 1.112 116.827 115.700 0.025 0.000 2.383 241 S HA -0.112 4.358 4.470 0.000 0.000 0.227 241 S C 1.744 176.332 174.600 -0.019 0.000 1.026 241 S CA 0.901 59.112 58.200 0.018 0.000 0.981 241 S CB -0.008 63.205 63.200 0.020 0.000 0.818 241 S HN 0.417 nan 8.310 nan 0.000 0.472 242 E N 0.885 121.043 120.200 -0.070 0.000 2.046 242 E HA -0.123 4.227 4.350 0.000 0.000 0.190 242 E C 2.269 178.797 176.600 -0.120 0.000 0.982 242 E CA 0.747 57.087 56.400 -0.099 0.000 0.800 242 E CB -0.168 29.448 29.700 -0.139 0.000 0.756 242 E HN 0.356 nan 8.360 nan 0.000 0.449 243 Q N 0.755 120.439 119.800 -0.194 0.000 2.030 243 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 243 Q C 2.271 178.276 176.000 0.008 0.000 0.986 243 Q CA 1.705 57.434 55.803 -0.124 0.000 0.843 243 Q CB -0.859 27.797 28.738 -0.137 0.000 0.904 243 Q HN 0.287 nan 8.270 nan 0.000 0.420 244 A N 0.904 123.766 122.820 0.068 0.000 1.892 244 A HA -0.281 4.039 4.320 0.000 0.000 0.218 244 A C 2.121 179.682 177.584 -0.039 0.000 1.188 244 A CA 1.987 54.052 52.037 0.046 0.000 0.631 244 A CB -0.706 18.349 19.000 0.092 0.000 0.822 244 A HN 0.480 nan 8.150 nan 0.000 0.447 245 E N -0.375 119.807 120.200 -0.030 0.000 2.038 245 E HA -0.239 4.111 4.350 0.000 0.000 0.195 245 E C 2.052 178.626 176.600 -0.044 0.000 1.000 245 E CA 1.794 58.171 56.400 -0.038 0.000 0.803 245 E CB -0.106 29.576 29.700 -0.030 0.000 0.750 245 E HN 0.631 nan 8.360 nan 0.000 0.448 246 K N 0.090 120.467 120.400 -0.038 0.000 2.044 246 K HA -0.181 4.139 4.320 0.000 0.000 0.210 246 K C 2.194 178.773 176.600 -0.036 0.000 1.049 246 K CA 1.513 57.784 56.287 -0.028 0.000 0.927 246 K CB -0.207 32.281 32.500 -0.020 0.000 0.713 246 K HN 0.161 nan 8.250 nan 0.000 0.443 247 L N 0.665 121.850 121.223 -0.062 0.000 2.046 247 L HA -0.223 4.117 4.340 0.000 0.000 0.208 247 L C 2.398 179.174 176.870 -0.157 0.000 1.077 247 L CA 1.125 55.887 54.840 -0.130 0.000 0.747 247 L CB -0.461 41.481 42.059 -0.195 0.000 0.896 247 L HN 0.210 nan 8.230 nan 0.000 0.432 248 L N -0.476 120.666 121.223 -0.136 0.000 2.012 248 L HA -0.253 4.087 4.340 0.000 0.000 0.210 248 L C 2.449 179.271 176.870 -0.079 0.000 1.073 248 L CA 1.341 56.110 54.840 -0.119 0.000 0.748 248 L CB -0.330 41.671 42.059 -0.097 0.000 0.891 248 L HN 0.257 nan 8.230 nan 0.000 0.431 249 L N -0.796 120.394 121.223 -0.055 0.000 2.362 249 L HA -0.106 4.234 4.340 0.000 0.000 0.219 249 L C 2.246 179.106 176.870 -0.016 0.000 1.134 249 L CA 0.584 55.406 54.840 -0.031 0.000 0.807 249 L CB -0.465 41.581 42.059 -0.021 0.000 0.927 249 L HN 0.224 nan 8.230 nan 0.000 0.447 250 A N -0.777 122.033 122.820 -0.018 0.000 2.275 250 A HA 0.405 4.725 4.320 0.000 0.000 0.212 250 A C 1.624 179.228 177.584 0.034 0.000 1.201 250 A CA 0.636 52.694 52.037 0.034 0.000 0.843 250 A CB -0.086 18.971 19.000 0.095 0.000 0.873 250 A HN 0.462 nan 8.150 nan 0.000 0.492 251 G N -1.756 107.023 108.800 -0.035 0.000 2.179 251 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 251 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 251 G C 0.063 174.894 174.900 -0.114 0.000 0.990 251 G CA -0.015 45.062 45.100 -0.038 0.000 0.646 251 G HN 0.746 nan 8.290 nan 0.000 0.517 252 V N 1.740 121.519 119.914 -0.224 0.000 2.406 252 V HA 0.664 4.784 4.120 0.000 0.000 0.272 252 V C 0.610 176.572 176.094 -0.220 0.000 1.043 252 V CA -0.352 61.775 62.300 -0.288 0.000 0.915 252 V CB 1.449 33.005 31.823 -0.445 0.000 0.988 252 V HN 0.396 nan 8.190 nan 0.000 0.466 253 M N 7.219 126.714 119.600 -0.176 0.000 2.120 253 M HA 0.455 4.935 4.480 0.000 0.000 0.354 253 M C -0.965 175.222 176.300 -0.189 0.000 1.287 253 M CA 0.167 55.377 55.300 -0.151 0.000 1.103 253 M CB 0.229 32.767 32.600 -0.103 0.000 1.623 253 M HN 0.485 nan 8.290 nan 0.000 0.471 254 L N 5.353 126.456 121.223 -0.199 0.000 2.305 254 L HA 0.473 4.813 4.340 0.000 0.000 0.284 254 L C 0.943 177.738 176.870 -0.124 0.000 1.013 254 L CA -0.890 53.817 54.840 -0.222 0.000 0.819 254 L CB 1.344 43.215 42.059 -0.314 0.000 1.227 254 L HN 0.655 nan 8.230 nan 0.000 0.417 255 R N 0.875 121.321 120.500 -0.090 0.000 2.152 255 R HA -0.065 4.275 4.340 0.000 0.000 0.232 255 R C -0.120 176.161 176.300 -0.032 0.000 1.117 255 R CA 0.975 57.043 56.100 -0.053 0.000 0.981 255 R CB -0.210 30.065 30.300 -0.042 0.000 0.870 255 R HN 0.575 nan 8.270 nan 0.000 0.451 256 D N -2.276 118.110 120.400 -0.024 0.000 2.318 256 D HA 0.159 4.799 4.640 0.000 0.000 0.233 256 D C -2.361 173.954 176.300 0.025 0.000 1.348 256 D CA -1.742 52.260 54.000 0.003 0.000 0.983 256 D CB 1.404 42.217 40.800 0.021 0.000 1.416 256 D HN -0.205 nan 8.370 nan 0.000 0.558 257 P HA -0.039 nan 4.420 nan 0.000 0.223 257 P C 0.933 178.290 177.300 0.095 0.000 1.144 257 P CA 0.856 63.977 63.100 0.036 0.000 0.783 257 P CB 0.357 32.057 31.700 -0.000 0.000 0.771 258 A N -0.833 122.029 122.820 0.071 0.000 2.132 258 A HA 0.046 4.366 4.320 0.000 0.000 0.213 258 A C 1.490 179.126 177.584 0.086 0.000 1.154 258 A CA 0.458 52.538 52.037 0.071 0.000 0.753 258 A CB -0.328 18.700 19.000 0.046 0.000 0.826 258 A HN 0.066 nan 8.150 nan 0.000 0.469 259 R N -0.849 119.714 120.500 0.105 0.000 3.194 259 R HA 0.432 4.772 4.340 0.000 0.000 0.306 259 R C -1.566 174.847 176.300 0.188 0.000 1.347 259 R CA -0.123 56.042 56.100 0.108 0.000 1.540 259 R CB 0.175 30.522 30.300 0.078 0.000 1.352 259 R HN 0.355 nan 8.270 nan 0.000 0.621 260 F N -0.016 119.940 119.950 0.009 0.000 2.628 260 F HA 0.380 4.907 4.527 0.000 0.000 0.309 260 F C -1.835 173.979 175.800 0.022 0.000 1.108 260 F CA -1.027 56.977 58.000 0.007 0.000 0.971 260 F CB 2.135 41.130 39.000 -0.008 0.000 1.279 260 F HN 0.049 nan 8.300 nan 0.000 0.441 261 D N 4.780 124.639 120.400 -0.901 0.000 2.863 261 D HA 0.465 5.105 4.640 0.000 0.000 0.245 261 D C -1.811 173.992 176.300 -0.828 0.000 1.211 261 D CA -0.212 53.405 54.000 -0.638 0.000 0.888 261 D CB 2.390 43.035 40.800 -0.259 0.000 1.483 261 D HN 0.526 nan 8.370 nan 0.000 0.533 262 L N 2.609 123.505 121.223 -0.544 0.000 2.316 262 L HA 0.509 4.849 4.340 0.000 0.000 0.280 262 L C -0.770 176.091 176.870 -0.015 0.000 1.006 262 L CA -0.295 54.391 54.840 -0.258 0.000 0.836 262 L CB 0.737 42.758 42.059 -0.063 0.000 1.221 262 L HN 0.381 nan 8.230 nan 0.000 0.418 263 R N 4.638 125.127 120.500 -0.020 0.000 3.220 263 R HA 0.700 5.040 4.340 0.000 0.000 0.324 263 R C 0.027 176.344 176.300 0.028 0.000 1.283 263 R CA -0.053 56.061 56.100 0.023 0.000 1.387 263 R CB 0.793 31.086 30.300 -0.012 0.000 1.413 263 R HN 0.906 nan 8.270 nan 0.000 0.610 264 G N -0.284 108.552 108.800 0.061 0.000 2.512 264 G HA2 0.012 3.972 3.960 0.000 0.000 0.181 264 G HA3 0.012 3.972 3.960 0.000 0.000 0.181 264 G C -1.237 173.706 174.900 0.071 0.000 1.173 264 G CA -0.505 44.624 45.100 0.048 0.000 0.988 264 G HN 0.033 nan 8.290 nan 0.000 0.485 265 T N 0.688 115.276 114.554 0.057 0.000 2.824 265 T HA 0.602 4.952 4.350 0.000 0.000 0.282 265 T C -1.188 173.555 174.700 0.072 0.000 0.993 265 T CA -0.182 61.958 62.100 0.066 0.000 0.967 265 T CB 1.601 70.497 68.868 0.045 0.000 0.960 265 T HN 0.842 nan 8.240 nan 0.000 0.441 266 L N 3.595 124.877 121.223 0.098 0.000 2.319 266 L HA 0.652 4.992 4.340 0.000 0.000 0.281 266 L C -0.271 176.675 176.870 0.127 0.000 1.005 266 L CA 0.073 54.984 54.840 0.117 0.000 0.828 266 L CB 1.533 43.688 42.059 0.160 0.000 1.227 266 L HN 0.558 nan 8.230 nan 0.000 0.415 267 T N 3.725 118.329 114.554 0.082 0.000 2.902 267 T HA 0.721 5.071 4.350 0.000 0.000 0.283 267 T C -1.066 173.671 174.700 0.061 0.000 1.009 267 T CA -0.194 61.918 62.100 0.020 0.000 1.051 267 T CB 0.943 69.795 68.868 -0.026 0.000 0.999 267 T HN 0.871 nan 8.240 nan 0.000 0.474 268 H N -1.355 117.700 119.070 -0.024 0.000 3.014 268 H HA 0.710 5.266 4.556 0.000 0.000 0.337 268 H C -0.022 175.273 175.328 -0.055 0.000 1.320 268 H CA -1.089 54.936 56.048 -0.037 0.000 1.128 268 H CB 0.600 30.352 29.762 -0.017 0.000 1.862 268 H HN 0.764 nan 8.280 nan 0.000 0.536 269 G N 0.198 109.028 108.800 0.051 0.000 2.782 269 G HA2 0.506 4.466 3.960 0.000 0.000 0.201 269 G HA3 0.506 4.466 3.960 0.000 0.000 0.201 269 G C -0.618 174.500 174.900 0.364 0.000 1.374 269 G CA -1.374 43.735 45.100 0.015 0.000 1.039 269 G HN 0.649 nan 8.290 nan 0.000 0.576 270 R N -0.482 120.355 120.500 0.562 0.000 2.596 270 R HA 0.364 4.704 4.340 0.000 0.000 0.267 270 R C -0.619 175.781 176.300 0.167 0.000 1.026 270 R CA -0.516 55.746 56.100 0.271 0.000 1.087 270 R CB 0.739 31.104 30.300 0.109 0.000 1.132 270 R HN 0.438 nan 8.270 nan 0.000 0.531 271 D N -0.260 120.184 120.400 0.072 0.000 2.811 271 D HA -0.140 4.500 4.640 0.000 0.000 0.231 271 D C -0.634 175.676 176.300 0.018 0.000 1.157 271 D CA 0.743 54.759 54.000 0.026 0.000 0.716 271 D CB -1.028 39.781 40.800 0.016 0.000 1.077 271 D HN 0.111 nan 8.370 nan 0.000 0.428 272 V N 0.416 120.335 119.914 0.009 0.000 2.583 272 V HA 0.160 4.280 4.120 0.000 0.000 0.287 272 V C 0.700 176.755 176.094 -0.065 0.000 1.051 272 V CA 0.101 62.390 62.300 -0.018 0.000 1.010 272 V CB 1.746 33.550 31.823 -0.030 0.000 0.988 272 V HN 0.129 nan 8.190 nan 0.000 0.478 273 E N 4.905 125.070 120.200 -0.059 0.000 2.199 273 E HA 0.597 4.947 4.350 0.000 0.000 0.265 273 E C -1.420 175.131 176.600 -0.081 0.000 0.882 273 E CA -0.607 55.747 56.400 -0.076 0.000 0.759 273 E CB 1.513 31.179 29.700 -0.057 0.000 1.148 273 E HN 0.625 nan 8.360 nan 0.000 0.412 274 I N 3.966 124.469 120.570 -0.111 0.000 2.418 274 I HA 0.254 4.424 4.170 0.000 0.000 0.287 274 I C 0.146 176.215 176.117 -0.081 0.000 1.008 274 I CA -0.825 60.418 61.300 -0.096 0.000 1.104 274 I CB 1.542 39.455 38.000 -0.146 0.000 1.264 274 I HN 0.591 nan 8.210 nan 0.000 0.438 275 D N 3.352 123.719 120.400 -0.054 0.000 2.440 275 D HA 0.162 4.802 4.640 0.000 0.000 0.269 275 D C 0.145 176.437 176.300 -0.014 0.000 1.249 275 D CA 0.074 54.046 54.000 -0.047 0.000 1.055 275 D CB 1.109 41.869 40.800 -0.067 0.000 1.104 275 D HN 0.549 nan 8.370 nan 0.000 0.561 276 T N -0.488 114.059 114.554 -0.012 0.000 2.926 276 T HA 0.079 4.429 4.350 0.000 0.000 0.307 276 T C 0.472 175.191 174.700 0.032 0.000 1.059 276 T CA -0.484 61.629 62.100 0.022 0.000 1.122 276 T CB 0.242 69.121 68.868 0.018 0.000 0.972 276 T HN 0.440 nan 8.240 nan 0.000 0.545 277 N N -0.301 118.440 118.700 0.070 0.000 2.740 277 N HA -0.133 4.607 4.740 0.000 0.000 0.248 277 N C -0.618 174.928 175.510 0.060 0.000 1.062 277 N CA 0.450 53.541 53.050 0.069 0.000 0.704 277 N CB -1.691 36.840 38.487 0.073 0.000 0.968 277 N HN 0.598 nan 8.380 nan 0.000 0.547 278 V N 1.098 121.073 119.914 0.101 0.000 2.539 278 V HA 0.491 4.611 4.120 0.000 0.000 0.292 278 V C 0.883 176.993 176.094 0.028 0.000 1.045 278 V CA -0.474 61.881 62.300 0.092 0.000 0.945 278 V CB 2.002 33.923 31.823 0.163 0.000 0.993 278 V HN 0.110 nan 8.190 nan 0.000 0.464 279 I N 5.167 125.729 120.570 -0.014 0.000 2.436 279 I HA 0.464 4.634 4.170 0.000 0.000 0.289 279 I C -1.000 175.080 176.117 -0.062 0.000 1.010 279 I CA -0.533 60.710 61.300 -0.095 0.000 1.098 279 I CB 1.985 39.951 38.000 -0.056 0.000 1.266 279 I HN 0.393 nan 8.210 nan 0.000 0.434 280 I N 6.275 126.777 120.570 -0.114 0.000 2.362 280 I HA 0.303 4.473 4.170 0.000 0.000 0.289 280 I C -0.179 175.919 176.117 -0.031 0.000 0.994 280 I CA 0.022 61.306 61.300 -0.028 0.000 1.158 280 I CB 1.239 39.262 38.000 0.037 0.000 1.315 280 I HN 0.512 nan 8.210 nan 0.000 0.451 281 E N 3.969 124.165 120.200 -0.007 0.000 2.277 281 E HA 0.710 5.060 4.350 0.000 0.000 0.266 281 E C 0.285 176.889 176.600 0.006 0.000 0.901 281 E CA -0.649 55.748 56.400 -0.005 0.000 0.782 281 E CB 1.938 31.633 29.700 -0.009 0.000 1.228 281 E HN 0.744 nan 8.360 nan 0.000 0.424 282 G N 2.628 111.431 108.800 0.005 0.000 2.575 282 G HA2 -0.273 3.687 3.960 0.000 0.000 0.267 282 G HA3 -0.273 3.687 3.960 0.000 0.000 0.267 282 G C -0.410 174.499 174.900 0.015 0.000 1.264 282 G CA -0.469 44.635 45.100 0.006 0.000 0.935 282 G HN 0.550 nan 8.290 nan 0.000 0.568 283 N N 0.310 119.017 118.700 0.012 0.000 2.426 283 N HA 0.505 5.245 4.740 0.000 0.000 0.257 283 N C -0.459 175.063 175.510 0.019 0.000 1.002 283 N CA -0.107 52.953 53.050 0.017 0.000 0.942 283 N CB 1.639 40.132 38.487 0.009 0.000 1.112 283 N HN 0.535 nan 8.380 nan 0.000 0.499 284 V N 1.888 121.821 119.914 0.030 0.000 2.540 284 V HA 0.422 4.542 4.120 0.000 0.000 0.302 284 V C 0.083 176.198 176.094 0.035 0.000 1.035 284 V CA -0.523 61.797 62.300 0.032 0.000 0.873 284 V CB 2.122 33.972 31.823 0.045 0.000 0.992 284 V HN 0.515 nan 8.190 nan 0.000 0.428 285 T N 6.549 121.115 114.554 0.020 0.000 2.786 285 T HA 0.671 5.021 4.350 0.000 0.000 0.283 285 T C -0.590 174.114 174.700 0.006 0.000 0.992 285 T CA -0.273 61.832 62.100 0.008 0.000 0.954 285 T CB 0.744 69.605 68.868 -0.012 0.000 0.934 285 T HN 0.362 nan 8.240 nan 0.000 0.440 286 L N 2.705 123.937 121.223 0.015 0.000 2.333 286 L HA 0.662 5.002 4.340 0.000 0.000 0.280 286 L C 1.152 178.000 176.870 -0.036 0.000 1.004 286 L CA -1.013 53.833 54.840 0.009 0.000 0.820 286 L CB 1.619 43.704 42.059 0.044 0.000 1.247 286 L HN 0.733 nan 8.230 nan 0.000 0.416 287 G N 0.591 109.354 108.800 -0.062 0.000 2.468 287 G HA2 0.173 4.133 3.960 0.000 0.000 0.264 287 G HA3 0.173 4.133 3.960 0.000 0.000 0.264 287 G C -0.412 174.409 174.900 -0.132 0.000 1.460 287 G CA -0.363 44.646 45.100 -0.151 0.000 1.060 287 G HN 0.638 nan 8.290 nan 0.000 0.543 288 H N -1.036 118.045 119.070 0.018 0.000 2.562 288 H HA 0.387 4.943 4.556 0.000 0.000 0.352 288 H C 0.451 175.785 175.328 0.011 0.000 1.125 288 H CA -0.235 55.824 56.048 0.019 0.000 1.379 288 H CB 0.682 30.450 29.762 0.011 0.000 1.464 288 H HN 0.529 nan 8.280 nan 0.000 0.563 289 R N -0.224 120.367 120.500 0.151 0.000 3.627 289 R HA -0.164 4.176 4.340 0.000 0.000 0.281 289 R C -0.906 175.417 176.300 0.038 0.000 1.140 289 R CA 0.054 56.195 56.100 0.070 0.000 0.761 289 R CB -2.084 28.249 30.300 0.055 0.000 1.181 289 R HN 0.198 nan 8.270 nan 0.000 0.472 290 V N 1.136 121.069 119.914 0.032 0.000 2.614 290 V HA 0.124 4.244 4.120 0.000 0.000 0.291 290 V C 0.816 176.907 176.094 -0.005 0.000 1.049 290 V CA 0.248 62.555 62.300 0.011 0.000 1.038 290 V CB 1.484 33.313 31.823 0.010 0.000 0.980 290 V HN 0.127 nan 8.190 nan 0.000 0.481 291 K N 5.258 125.650 120.400 -0.013 0.000 2.323 291 K HA 0.645 4.965 4.320 0.000 0.000 0.259 291 K C -1.119 175.460 176.600 -0.034 0.000 0.947 291 K CA -0.386 55.884 56.287 -0.027 0.000 0.819 291 K CB 1.776 34.259 32.500 -0.028 0.000 1.109 291 K HN 0.522 nan 8.250 nan 0.000 0.429 292 I N 2.536 123.081 120.570 -0.042 0.000 2.411 292 I HA 0.246 4.416 4.170 0.000 0.000 0.284 292 I C 0.734 176.808 176.117 -0.071 0.000 1.012 292 I CA -0.705 60.567 61.300 -0.047 0.000 1.119 292 I CB 1.778 39.764 38.000 -0.023 0.000 1.261 292 I HN 0.658 nan 8.210 nan 0.000 0.448 293 G N 3.367 112.105 108.800 -0.103 0.000 2.684 293 G HA2 0.150 4.110 3.960 0.000 0.000 0.255 293 G HA3 0.150 4.110 3.960 0.000 0.000 0.255 293 G C 0.127 174.914 174.900 -0.189 0.000 1.219 293 G CA -0.208 44.803 45.100 -0.147 0.000 0.901 293 G HN 0.482 nan 8.290 nan 0.000 0.548 294 T N -1.054 113.356 114.554 -0.240 0.000 2.937 294 T HA 0.371 4.721 4.350 0.000 0.000 0.316 294 T C 1.680 176.099 174.700 -0.468 0.000 1.079 294 T CA 1.790 63.726 62.100 -0.273 0.000 1.131 294 T CB -0.099 68.623 68.868 -0.244 0.000 1.000 294 T HN 2.047 nan 8.240 nan 0.000 0.549 295 G N 2.749 111.401 108.800 -0.247 0.000 2.155 295 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 295 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 295 G C 0.539 175.404 174.900 -0.057 0.000 0.983 295 G CA 0.151 45.172 45.100 -0.132 0.000 0.676 295 G HN 0.969 nan 8.290 nan 0.000 0.528 296 C N -0.064 119.183 119.300 -0.089 0.000 2.605 296 C HA 0.588 5.048 4.460 0.000 0.000 0.404 296 C C 0.944 175.942 174.990 0.012 0.000 1.284 296 C CA -0.488 58.510 59.018 -0.034 0.000 2.199 296 C CB 1.178 28.887 27.740 -0.053 0.000 2.647 296 C HN 0.405 nan 8.230 nan 0.000 0.604 297 V N 4.647 124.576 119.914 0.024 0.000 2.407 297 V HA 0.453 4.573 4.120 0.000 0.000 0.291 297 V C -0.266 175.839 176.094 0.019 0.000 1.018 297 V CA -0.089 62.225 62.300 0.023 0.000 0.842 297 V CB 1.058 32.901 31.823 0.033 0.000 0.996 297 V HN 0.679 nan 8.190 nan 0.000 0.426 298 I N 4.960 125.540 120.570 0.017 0.000 2.389 298 I HA 0.548 4.718 4.170 0.000 0.000 0.288 298 I C -0.286 175.839 176.117 0.015 0.000 0.999 298 I CA -0.426 60.885 61.300 0.018 0.000 1.129 298 I CB 1.728 39.743 38.000 0.025 0.000 1.288 298 I HN 0.507 nan 8.210 nan 0.000 0.444 299 K N 5.980 126.387 120.400 0.012 0.000 2.426 299 K HA 0.372 4.692 4.320 0.000 0.000 0.254 299 K C -0.361 176.244 176.600 0.008 0.000 0.936 299 K CA -0.523 55.769 56.287 0.009 0.000 0.801 299 K CB 0.997 33.500 32.500 0.005 0.000 1.139 299 K HN 0.554 nan 8.250 nan 0.000 0.424 300 N N 2.015 120.720 118.700 0.008 0.000 2.699 300 N HA -0.150 4.590 4.740 0.000 0.000 0.256 300 N C -1.478 174.036 175.510 0.006 0.000 0.993 300 N CA 1.238 54.292 53.050 0.006 0.000 0.759 300 N CB -0.815 37.674 38.487 0.002 0.000 0.906 300 N HN 0.549 nan 8.380 nan 0.000 0.541 301 S N -1.037 114.668 115.700 0.008 0.000 2.632 301 S HA 0.706 5.176 4.470 0.000 0.000 0.289 301 S C 0.005 174.608 174.600 0.005 0.000 1.115 301 S CA -0.754 57.450 58.200 0.006 0.000 0.889 301 S CB 3.103 66.307 63.200 0.006 0.000 1.116 301 S HN 0.007 nan 8.310 nan 0.000 0.486 302 V N 2.058 121.972 119.914 0.000 0.000 2.448 302 V HA 0.554 4.674 4.120 0.000 0.000 0.295 302 V C -0.880 175.211 176.094 -0.005 0.000 1.025 302 V CA -0.444 61.854 62.300 -0.004 0.000 0.859 302 V CB 1.146 32.964 31.823 -0.008 0.000 0.988 302 V HN 0.731 nan 8.190 nan 0.000 0.431 303 I N 3.919 124.485 120.570 -0.006 0.000 2.439 303 I HA 0.502 4.672 4.170 0.000 0.000 0.283 303 I C 0.881 176.990 176.117 -0.013 0.000 1.023 303 I CA -0.360 60.936 61.300 -0.006 0.000 1.100 303 I CB 1.843 39.843 38.000 -0.001 0.000 1.238 303 I HN 0.726 nan 8.210 nan 0.000 0.445 304 G N 4.040 112.832 108.800 -0.012 0.000 2.651 304 G HA2 0.135 4.095 3.960 0.000 0.000 0.260 304 G HA3 0.135 4.095 3.960 0.000 0.000 0.260 304 G C -0.214 174.682 174.900 -0.008 0.000 1.216 304 G CA -0.415 44.676 45.100 -0.015 0.000 0.913 304 G HN 0.547 nan 8.290 nan 0.000 0.535 305 D N 0.336 120.734 120.400 -0.003 0.000 2.515 305 D HA 0.037 4.677 4.640 0.000 0.000 0.232 305 D C 0.667 176.985 176.300 0.030 0.000 1.157 305 D CA 0.705 54.722 54.000 0.028 0.000 0.871 305 D CB 0.397 41.234 40.800 0.062 0.000 1.200 305 D HN 0.473 nan 8.370 nan 0.000 0.466 306 D N -0.787 119.637 120.400 0.040 0.000 2.955 306 D HA -0.207 4.433 4.640 0.000 0.000 0.226 306 D C -0.167 176.142 176.300 0.015 0.000 1.178 306 D CA 0.544 54.560 54.000 0.027 0.000 0.808 306 D CB -1.506 39.309 40.800 0.025 0.000 1.099 306 D HN 0.302 nan 8.370 nan 0.000 0.421 307 C N 0.732 120.039 119.300 0.011 0.000 2.605 307 C HA 0.307 4.767 4.460 0.000 0.000 0.404 307 C C 1.121 176.111 174.990 -0.001 0.000 1.284 307 C CA -0.157 58.864 59.018 0.005 0.000 2.199 307 C CB 0.621 28.362 27.740 0.002 0.000 2.647 307 C HN 0.155 nan 8.230 nan 0.000 0.604 308 E N 2.151 122.350 120.200 -0.002 0.000 2.186 308 E HA 0.414 4.764 4.350 0.000 0.000 0.255 308 E C -0.890 175.697 176.600 -0.022 0.000 0.881 308 E CA -0.260 56.132 56.400 -0.012 0.000 0.752 308 E CB 0.493 30.189 29.700 -0.008 0.000 1.176 308 E HN 0.454 nan 8.360 nan 0.000 0.421 309 I N 2.812 123.360 120.570 -0.036 0.000 2.304 309 I HA 0.261 4.431 4.170 0.000 0.000 0.291 309 I C 0.497 176.564 176.117 -0.084 0.000 1.018 309 I CA -0.373 60.895 61.300 -0.053 0.000 1.260 309 I CB 0.859 38.831 38.000 -0.047 0.000 1.390 309 I HN 0.358 nan 8.210 nan 0.000 0.475 310 S N 7.852 123.490 115.700 -0.103 0.000 2.632 310 S HA 0.367 4.837 4.470 0.000 0.000 0.267 310 S C -2.172 172.292 174.600 -0.228 0.000 1.276 310 S CA -0.824 57.286 58.200 -0.149 0.000 0.998 310 S CB 0.592 63.706 63.200 -0.144 0.000 0.953 310 S HN 0.430 nan 8.310 nan 0.000 0.547 311 P HA -0.016 nan 4.420 nan 0.000 0.267 311 P C -0.759 176.223 177.300 -0.531 0.000 1.195 311 P CA 0.451 63.225 63.100 -0.543 0.000 0.773 311 P CB -0.220 31.122 31.700 -0.596 0.000 0.837 312 Y N -1.746 118.446 120.300 -0.181 0.000 3.001 312 Y HA -0.226 4.324 4.550 0.000 0.000 0.199 312 Y C 0.285 176.132 175.900 -0.088 0.000 1.320 312 Y CA 0.198 58.228 58.100 -0.117 0.000 0.974 312 Y CB -2.548 35.841 38.460 -0.118 0.000 1.291 312 Y HN 0.215 nan 8.280 nan 0.000 0.465 313 T N 0.716 115.269 114.554 -0.001 0.000 2.841 313 T HA 0.663 5.013 4.350 0.000 0.000 0.283 313 T C -0.250 174.470 174.700 0.034 0.000 1.000 313 T CA -0.761 61.344 62.100 0.008 0.000 0.977 313 T CB 1.914 70.751 68.868 -0.051 0.000 0.979 313 T HN 0.050 nan 8.240 nan 0.000 0.446 314 V N 4.156 124.101 119.914 0.052 0.000 2.384 314 V HA 0.551 4.671 4.120 0.000 0.000 0.287 314 V C -0.422 175.690 176.094 0.030 0.000 1.020 314 V CA -0.690 61.637 62.300 0.046 0.000 0.850 314 V CB 1.624 33.483 31.823 0.060 0.000 0.987 314 V HN 0.696 nan 8.190 nan 0.000 0.436 315 V N 4.320 124.246 119.914 0.020 0.000 2.444 315 V HA 0.544 4.664 4.120 0.000 0.000 0.294 315 V C -0.319 175.784 176.094 0.013 0.000 1.022 315 V CA -0.556 61.752 62.300 0.014 0.000 0.850 315 V CB 1.774 33.602 31.823 0.007 0.000 0.992 315 V HN 0.953 nan 8.190 nan 0.000 0.426 316 E N 3.409 123.617 120.200 0.013 0.000 2.218 316 E HA 0.315 4.665 4.350 0.000 0.000 0.263 316 E C -0.833 175.771 176.600 0.007 0.000 0.879 316 E CA -0.507 55.899 56.400 0.010 0.000 0.762 316 E CB 1.124 30.830 29.700 0.010 0.000 1.166 316 E HN 0.785 nan 8.360 nan 0.000 0.415 317 D N 1.936 122.339 120.400 0.005 0.000 2.689 317 D HA -0.209 4.431 4.640 0.000 0.000 0.237 317 D C -0.836 175.465 176.300 0.003 0.000 1.148 317 D CA 1.191 55.193 54.000 0.003 0.000 0.656 317 D CB -0.843 39.958 40.800 0.001 0.000 1.050 317 D HN 0.436 nan 8.370 nan 0.000 0.426 318 A N 0.646 123.468 122.820 0.003 0.000 2.313 318 A HA 0.684 5.004 4.320 0.000 0.000 0.323 318 A C 0.184 177.767 177.584 -0.001 0.000 1.133 318 A CA -0.547 51.491 52.037 0.001 0.000 0.847 318 A CB 1.689 20.690 19.000 0.002 0.000 1.308 318 A HN 0.174 nan 8.150 nan 0.000 0.475 319 N N 0.533 119.231 118.700 -0.003 0.000 2.519 319 N HA 0.462 5.202 4.740 0.000 0.000 0.286 319 N C -2.283 173.224 175.510 -0.005 0.000 1.079 319 N CA -0.248 52.799 53.050 -0.004 0.000 0.878 319 N CB 1.182 39.666 38.487 -0.004 0.000 1.375 319 N HN 0.392 nan 8.380 nan 0.000 0.514 320 L N 2.478 123.697 121.223 -0.005 0.000 2.333 320 L HA 0.648 4.988 4.340 0.000 0.000 0.280 320 L C 0.842 177.710 176.870 -0.004 0.000 1.004 320 L CA -0.440 54.397 54.840 -0.005 0.000 0.820 320 L CB 1.448 43.503 42.059 -0.006 0.000 1.247 320 L HN 0.563 nan 8.230 nan 0.000 0.416 321 A N 2.476 125.295 122.820 -0.002 0.000 2.262 321 A HA 0.799 5.119 4.320 0.000 0.000 0.273 321 A C 0.411 177.997 177.584 0.003 0.000 1.202 321 A CA 0.113 52.150 52.037 -0.000 0.000 0.811 321 A CB 0.020 19.022 19.000 0.002 0.000 1.159 321 A HN 0.813 nan 8.150 nan 0.000 0.505 322 A N -2.032 120.791 122.820 0.005 0.000 2.425 322 A HA 0.541 4.861 4.320 0.000 0.000 0.242 322 A C 1.251 178.842 177.584 0.012 0.000 1.077 322 A CA 0.722 52.765 52.037 0.010 0.000 0.781 322 A CB -0.783 18.225 19.000 0.013 0.000 1.020 322 A HN 2.665 nan 8.150 nan 0.000 0.494 323 A N 0.120 122.949 122.820 0.014 0.000 2.860 323 A HA -0.174 4.146 4.320 0.000 0.000 0.267 323 A C 0.633 178.229 177.584 0.019 0.000 1.421 323 A CA 0.794 52.840 52.037 0.015 0.000 0.831 323 A CB -2.758 16.250 19.000 0.013 0.000 1.041 323 A HN 1.244 nan 8.150 nan 0.000 0.623 324 C N 0.445 119.756 119.300 0.018 0.000 2.520 324 C HA 0.725 5.185 4.460 0.000 0.000 0.376 324 C C 1.123 176.134 174.990 0.034 0.000 1.268 324 C CA 0.577 59.611 59.018 0.026 0.000 2.414 324 C CB 0.944 28.691 27.740 0.011 0.000 2.521 324 C HN 1.187 nan 8.230 nan 0.000 0.618 325 T N 1.347 115.942 114.554 0.069 0.000 2.937 325 T HA 0.681 5.031 4.350 0.000 0.000 0.297 325 T C -0.872 173.859 174.700 0.051 0.000 0.991 325 T CA -0.426 61.731 62.100 0.095 0.000 0.990 325 T CB 0.915 69.890 68.868 0.179 0.000 0.991 325 T HN 0.797 nan 8.240 nan 0.000 0.440 326 I N -0.239 120.316 120.570 -0.026 0.000 2.769 326 I HA 0.858 5.028 4.170 0.000 0.000 0.298 326 I C 0.119 176.175 176.117 -0.101 0.000 1.128 326 I CA -0.538 60.696 61.300 -0.111 0.000 1.031 326 I CB 1.719 39.665 38.000 -0.089 0.000 1.235 326 I HN 1.269 nan 8.210 nan 0.000 0.423 327 G N 4.640 113.356 108.800 -0.139 0.000 2.631 327 G HA2 -0.065 3.895 3.960 0.000 0.000 0.504 327 G HA3 -0.065 3.895 3.960 0.000 0.000 0.504 327 G C -3.239 171.575 174.900 -0.143 0.000 1.306 327 G CA -0.482 44.532 45.100 -0.143 0.000 0.897 327 G HN 0.708 nan 8.290 nan 0.000 0.520 328 P HA 0.530 nan 4.420 nan 0.000 0.275 328 P C 0.248 177.358 177.300 -0.317 0.000 1.266 328 P CA 0.058 62.924 63.100 -0.390 0.000 0.793 328 P CB 0.031 31.355 31.700 -0.627 0.000 1.074 329 F N -3.680 116.247 119.950 -0.038 0.000 3.074 329 F HA -0.175 4.352 4.527 0.000 0.000 0.287 329 F C 0.585 176.353 175.800 -0.054 0.000 0.932 329 F CA 0.684 58.663 58.000 -0.034 0.000 0.995 329 F CB -2.528 36.369 39.000 -0.173 0.000 0.966 329 F HN 0.402 nan 8.300 nan 0.000 0.721 330 A N 0.482 123.346 122.820 0.073 0.000 2.325 330 A HA 0.893 5.213 4.320 0.000 0.000 0.333 330 A C 0.139 177.763 177.584 0.067 0.000 1.155 330 A CA -0.783 51.280 52.037 0.043 0.000 0.814 330 A CB 1.607 20.586 19.000 -0.035 0.000 1.206 330 A HN 0.278 nan 8.150 nan 0.000 0.482 331 R N 2.663 123.205 120.500 0.070 0.000 2.468 331 R HA 0.420 4.760 4.340 0.000 0.000 0.302 331 R C -1.896 174.436 176.300 0.054 0.000 1.041 331 R CA -0.282 55.858 56.100 0.066 0.000 0.899 331 R CB 0.672 31.019 30.300 0.078 0.000 1.167 331 R HN 0.754 nan 8.270 nan 0.000 0.483 332 L N 5.291 126.536 121.223 0.036 0.000 2.272 332 L HA 0.542 4.882 4.340 0.000 0.000 0.289 332 L C 0.605 177.494 176.870 0.032 0.000 1.032 332 L CA -0.678 54.180 54.840 0.031 0.000 0.810 332 L CB 1.540 43.606 42.059 0.013 0.000 1.205 332 L HN 0.387 nan 8.230 nan 0.000 0.422 333 R N 2.927 123.451 120.500 0.040 0.000 2.691 333 R HA 0.450 4.790 4.340 0.000 0.000 0.259 333 R C -2.391 173.923 176.300 0.023 0.000 1.048 333 R CA -1.911 54.209 56.100 0.033 0.000 1.086 333 R CB 0.505 30.832 30.300 0.046 0.000 1.166 333 R HN 0.303 nan 8.270 nan 0.000 0.526 334 P HA -0.121 nan 4.420 nan 0.000 0.259 334 P C 0.382 177.687 177.300 0.009 0.000 1.163 334 P CA 1.522 64.627 63.100 0.009 0.000 0.760 334 P CB 0.274 31.977 31.700 0.004 0.000 0.762 335 G N 2.034 110.837 108.800 0.004 0.000 2.194 335 G HA2 -0.185 3.775 3.960 0.000 0.000 0.236 335 G HA3 -0.185 3.775 3.960 0.000 0.000 0.236 335 G C 0.413 175.314 174.900 0.001 0.000 0.987 335 G CA -0.055 45.047 45.100 0.002 0.000 0.635 335 G HN 0.849 nan 8.290 nan 0.000 0.520 336 A N 0.323 123.145 122.820 0.004 0.000 2.488 336 A HA 0.584 4.904 4.320 0.000 0.000 0.249 336 A C 0.312 177.893 177.584 -0.004 0.000 1.083 336 A CA 0.758 52.795 52.037 0.001 0.000 0.768 336 A CB 0.216 19.220 19.000 0.006 0.000 1.017 336 A HN 0.490 nan 8.150 nan 0.000 0.496 337 E N 1.230 121.425 120.200 -0.007 0.000 2.275 337 E HA 0.505 4.855 4.350 0.000 0.000 0.270 337 E C -1.845 174.749 176.600 -0.009 0.000 0.882 337 E CA -0.646 55.750 56.400 -0.007 0.000 0.758 337 E CB 1.915 31.611 29.700 -0.006 0.000 1.195 337 E HN 0.474 nan 8.360 nan 0.000 0.419 338 L N 3.557 124.775 121.223 -0.008 0.000 2.349 338 L HA 0.391 4.731 4.340 0.000 0.000 0.278 338 L C -0.369 176.499 176.870 -0.003 0.000 0.996 338 L CA -0.203 54.632 54.840 -0.008 0.000 0.825 338 L CB 1.151 43.204 42.059 -0.011 0.000 1.243 338 L HN 0.416 nan 8.230 nan 0.000 0.412 339 L N 1.183 122.406 121.223 -0.000 0.000 2.479 339 L HA 0.280 4.620 4.340 0.000 0.000 0.248 339 L C 0.959 177.833 176.870 0.007 0.000 1.205 339 L CA -0.640 54.202 54.840 0.003 0.000 0.817 339 L CB 0.399 42.460 42.059 0.004 0.000 1.162 339 L HN 0.629 nan 8.230 nan 0.000 0.486 340 E N 0.324 120.528 120.200 0.008 0.000 2.652 340 E HA -0.053 4.297 4.350 0.000 0.000 0.255 340 E C 0.865 177.474 176.600 0.015 0.000 0.952 340 E CA 0.848 57.254 56.400 0.011 0.000 0.947 340 E CB 0.155 29.861 29.700 0.010 0.000 0.912 340 E HN 0.768 nan 8.360 nan 0.000 0.489 341 G N 2.601 111.412 108.800 0.018 0.000 2.168 341 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 341 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 341 G C 0.343 175.266 174.900 0.039 0.000 0.977 341 G CA 0.225 45.340 45.100 0.024 0.000 0.659 341 G HN 0.871 nan 8.290 nan 0.000 0.533 342 A N -0.305 122.536 122.820 0.035 0.000 2.425 342 A HA 0.585 4.905 4.320 0.000 0.000 0.242 342 A C 0.140 177.773 177.584 0.082 0.000 1.077 342 A CA 0.951 53.014 52.037 0.043 0.000 0.781 342 A CB 0.378 19.387 19.000 0.015 0.000 1.020 342 A HN 1.557 nan 8.150 nan 0.000 0.494 343 H N -0.211 118.843 119.070 -0.027 0.000 2.667 343 H HA 0.613 5.169 4.556 0.000 0.000 0.353 343 H C -1.606 173.691 175.328 -0.052 0.000 1.072 343 H CA -0.538 55.486 56.048 -0.040 0.000 1.214 343 H CB 1.627 31.363 29.762 -0.044 0.000 1.600 343 H HN 0.374 nan 8.280 nan 0.000 0.527 344 V N 5.558 125.008 119.914 -0.774 0.000 2.443 344 V HA 0.515 4.635 4.120 0.000 0.000 0.293 344 V C 0.893 176.539 176.094 -0.748 0.000 1.021 344 V CA -0.029 61.918 62.300 -0.588 0.000 0.848 344 V CB 1.335 33.002 31.823 -0.260 0.000 0.998 344 V HN 1.032 nan 8.190 nan 0.000 0.424 345 G N 3.949 112.398 108.800 -0.584 0.000 2.504 345 G HA2 0.218 4.178 3.960 0.000 0.000 0.257 345 G HA3 0.218 4.178 3.960 0.000 0.000 0.257 345 G C 0.042 174.817 174.900 -0.209 0.000 1.451 345 G CA -0.734 44.167 45.100 -0.332 0.000 1.059 345 G HN 0.821 nan 8.290 nan 0.000 0.550 346 N N -1.529 117.051 118.700 -0.199 0.000 2.530 346 N HA 0.244 4.984 4.740 0.000 0.000 0.277 346 N C -0.919 174.418 175.510 -0.289 0.000 1.168 346 N CA -0.412 52.406 53.050 -0.387 0.000 0.979 346 N CB 0.840 38.915 38.487 -0.686 0.000 1.141 346 N HN 0.340 nan 8.380 nan 0.000 0.459 347 F N -1.799 118.254 119.950 0.171 0.000 2.983 347 F HA -0.175 4.352 4.527 0.000 0.000 0.288 347 F C -0.947 174.904 175.800 0.085 0.000 0.980 347 F CA -0.235 57.828 58.000 0.106 0.000 0.965 347 F CB -2.152 36.889 39.000 0.069 0.000 0.967 347 F HN 0.240 nan 8.300 nan 0.000 0.800 348 V N 0.130 120.141 119.914 0.161 0.000 2.656 348 V HA 0.596 4.716 4.120 0.000 0.000 0.307 348 V C -0.030 176.134 176.094 0.117 0.000 1.051 348 V CA -1.039 61.330 62.300 0.116 0.000 0.893 348 V CB 2.392 34.228 31.823 0.022 0.000 0.999 348 V HN 0.331 nan 8.190 nan 0.000 0.426 349 E N 4.809 125.109 120.200 0.166 0.000 2.248 349 E HA 0.712 5.062 4.350 0.000 0.000 0.267 349 E C -1.544 175.196 176.600 0.232 0.000 0.877 349 E CA -0.723 55.792 56.400 0.191 0.000 0.759 349 E CB 1.941 31.756 29.700 0.192 0.000 1.182 349 E HN 0.661 nan 8.360 nan 0.000 0.418 350 M N 3.608 123.297 119.600 0.149 0.000 2.393 350 M HA 0.421 4.901 4.480 0.000 0.000 0.299 350 M C -0.899 175.462 176.300 0.101 0.000 1.103 350 M CA -0.777 54.576 55.300 0.088 0.000 0.910 350 M CB 2.467 35.082 32.600 0.024 0.000 1.659 350 M HN 0.295 nan 8.290 nan 0.000 0.445 351 K N 2.925 123.371 120.400 0.076 0.000 2.581 351 K HA 0.273 4.593 4.320 0.000 0.000 0.249 351 K C -1.014 175.598 176.600 0.019 0.000 0.966 351 K CA -0.447 55.883 56.287 0.072 0.000 0.811 351 K CB 1.275 33.864 32.500 0.148 0.000 1.223 351 K HN 0.682 nan 8.250 nan 0.000 0.438 352 K N 0.860 121.266 120.400 0.010 0.000 3.278 352 K HA -0.212 4.108 4.320 0.000 0.000 0.270 352 K C -1.124 175.466 176.600 -0.018 0.000 0.955 352 K CA 1.100 57.386 56.287 -0.003 0.000 0.723 352 K CB -1.497 31.002 32.500 -0.002 0.000 1.382 352 K HN 0.672 nan 8.250 nan 0.000 0.461 353 A N 1.304 124.112 122.820 -0.020 0.000 2.488 353 A HA 0.645 4.965 4.320 0.000 0.000 0.298 353 A C -0.584 176.986 177.584 -0.023 0.000 1.044 353 A CA -0.851 51.167 52.037 -0.032 0.000 0.693 353 A CB 1.610 20.575 19.000 -0.058 0.000 1.272 353 A HN 0.355 nan 8.150 nan 0.000 0.402 354 R N 2.188 122.676 120.500 -0.020 0.000 2.387 354 R HA 0.635 4.975 4.340 0.000 0.000 0.314 354 R C -1.886 174.404 176.300 -0.017 0.000 0.958 354 R CA -0.658 55.433 56.100 -0.015 0.000 0.846 354 R CB 1.068 31.363 30.300 -0.009 0.000 1.147 354 R HN 0.587 nan 8.270 nan 0.000 0.447 355 L N 4.630 125.844 121.223 -0.015 0.000 2.276 355 L HA 0.469 4.809 4.340 0.000 0.000 0.286 355 L C 0.264 177.131 176.870 -0.005 0.000 1.024 355 L CA 0.020 54.851 54.840 -0.014 0.000 0.826 355 L CB 1.388 43.434 42.059 -0.020 0.000 1.211 355 L HN 0.846 nan 8.230 nan 0.000 0.422 356 G N 3.505 112.304 108.800 -0.001 0.000 2.712 356 G HA2 0.068 4.028 3.960 0.000 0.000 0.258 356 G HA3 0.068 4.028 3.960 0.000 0.000 0.258 356 G C -0.355 174.550 174.900 0.009 0.000 1.241 356 G CA -0.689 44.413 45.100 0.004 0.000 0.923 356 G HN 0.640 nan 8.290 nan 0.000 0.548 357 K N 0.081 120.488 120.400 0.011 0.000 2.491 357 K HA 0.233 4.553 4.320 0.000 0.000 0.279 357 K C 1.327 177.938 176.600 0.019 0.000 1.026 357 K CA 1.092 57.387 56.287 0.014 0.000 1.070 357 K CB 0.281 32.789 32.500 0.013 0.000 0.887 357 K HN 1.010 nan 8.250 nan 0.000 0.481 358 G N 2.246 111.060 108.800 0.023 0.000 2.175 358 G HA2 -0.301 3.659 3.960 0.000 0.000 0.265 358 G HA3 -0.301 3.659 3.960 0.000 0.000 0.265 358 G C 0.081 175.003 174.900 0.037 0.000 0.979 358 G CA 0.468 45.585 45.100 0.029 0.000 0.663 358 G HN 0.549 nan 8.290 nan 0.000 0.533 359 S N 0.206 115.926 115.700 0.032 0.000 2.584 359 S HA 0.576 5.046 4.470 0.000 0.000 0.273 359 S C 0.302 174.926 174.600 0.041 0.000 1.311 359 S CA -0.085 58.133 58.200 0.030 0.000 1.034 359 S CB 1.217 64.425 63.200 0.014 0.000 0.939 359 S HN 0.502 nan 8.310 nan 0.000 0.513 360 K N 1.067 121.491 120.400 0.040 0.000 2.378 360 K HA 0.671 4.991 4.320 0.000 0.000 0.252 360 K C -1.206 175.396 176.600 0.004 0.000 0.931 360 K CA -0.766 55.557 56.287 0.060 0.000 0.794 360 K CB 2.052 34.622 32.500 0.117 0.000 1.181 360 K HN 0.528 nan 8.250 nan 0.000 0.425 361 A N 1.869 124.663 122.820 -0.043 0.000 2.709 361 A HA 0.428 4.748 4.320 0.000 0.000 0.332 361 A C 0.839 178.339 177.584 -0.140 0.000 1.241 361 A CA -0.589 51.406 52.037 -0.069 0.000 0.782 361 A CB 0.291 19.249 19.000 -0.070 0.000 1.109 361 A HN 0.935 nan 8.150 nan 0.000 0.472 362 G N 0.776 109.478 108.800 -0.163 0.000 2.403 362 G HA2 0.173 4.133 3.960 0.000 0.000 0.216 362 G HA3 0.173 4.133 3.960 0.000 0.000 0.216 362 G C 0.643 175.118 174.900 -0.708 0.000 1.154 362 G CA 0.920 45.718 45.100 -0.503 0.000 0.784 362 G HN 0.854 nan 8.290 nan 0.000 0.538 363 H N -2.248 116.858 119.070 0.060 0.000 3.064 363 H HA 0.244 4.800 4.556 0.000 0.000 0.352 363 H C -0.549 174.852 175.328 0.122 0.000 1.260 363 H CA -1.550 54.560 56.048 0.103 0.000 1.160 363 H CB 0.950 30.789 29.762 0.129 0.000 1.879 363 H HN -0.155 nan 8.280 nan 0.000 0.544 364 L N 1.013 122.436 121.223 0.333 0.000 4.054 364 L HA -0.180 4.160 4.340 0.000 0.000 0.475 364 L C -0.063 176.911 176.870 0.173 0.000 1.166 364 L CA 1.126 56.111 54.840 0.241 0.000 0.688 364 L CB -2.944 39.221 42.059 0.177 0.000 1.512 364 L HN 0.825 nan 8.230 nan 0.000 0.799 365 T N -0.206 114.448 114.554 0.166 0.000 2.900 365 T HA 0.573 4.923 4.350 0.000 0.000 0.295 365 T C -1.049 173.767 174.700 0.194 0.000 1.044 365 T CA -0.558 61.625 62.100 0.139 0.000 0.995 365 T CB 2.316 71.235 68.868 0.085 0.000 1.072 365 T HN 0.111 nan 8.240 nan 0.000 0.473 366 Y N 3.258 123.578 120.300 0.033 0.000 2.326 366 Y HA 0.668 5.218 4.550 0.000 0.000 0.329 366 Y C -1.836 174.075 175.900 0.019 0.000 0.973 366 Y CA -1.719 56.397 58.100 0.026 0.000 1.162 366 Y CB 0.614 39.089 38.460 0.026 0.000 1.147 366 Y HN 0.481 nan 8.280 nan 0.000 0.456 367 L N 6.817 127.799 121.223 -0.403 0.000 2.342 367 L HA 0.775 5.115 4.340 0.000 0.000 0.276 367 L C 0.145 176.686 176.870 -0.547 0.000 0.997 367 L CA -0.780 53.802 54.840 -0.431 0.000 0.838 367 L CB 1.712 43.669 42.059 -0.170 0.000 1.224 367 L HN 0.876 nan 8.230 nan 0.000 0.416 368 G N 0.601 109.012 108.800 -0.648 0.000 2.591 368 G HA2 0.452 4.412 3.960 0.000 0.000 0.306 368 G HA3 0.452 4.412 3.960 0.000 0.000 0.306 368 G C -0.657 174.144 174.900 -0.164 0.000 1.334 368 G CA -0.344 44.542 45.100 -0.358 0.000 0.981 368 G HN 0.678 nan 8.290 nan 0.000 0.491 369 D N -0.927 119.431 120.400 -0.070 0.000 2.697 369 D HA -0.126 4.514 4.640 0.000 0.000 0.238 369 D C 0.460 176.742 176.300 -0.029 0.000 1.152 369 D CA 1.450 55.434 54.000 -0.027 0.000 0.666 369 D CB -0.942 39.861 40.800 0.005 0.000 1.037 369 D HN 0.915 nan 8.370 nan 0.000 0.423 370 A N 0.531 123.325 122.820 -0.045 0.000 2.454 370 A HA 0.674 4.994 4.320 0.000 0.000 0.302 370 A C -0.555 177.013 177.584 -0.026 0.000 1.079 370 A CA -0.636 51.377 52.037 -0.039 0.000 0.731 370 A CB 2.104 21.064 19.000 -0.068 0.000 1.299 370 A HN 0.080 nan 8.150 nan 0.000 0.413 371 E N 0.910 121.100 120.200 -0.016 0.000 2.182 371 E HA 0.560 4.910 4.350 0.000 0.000 0.258 371 E C -1.475 175.118 176.600 -0.011 0.000 0.879 371 E CA -0.083 56.311 56.400 -0.010 0.000 0.754 371 E CB 1.285 30.984 29.700 -0.002 0.000 1.162 371 E HN 0.554 nan 8.360 nan 0.000 0.419 372 I N 2.970 123.532 120.570 -0.013 0.000 2.406 372 I HA 0.410 4.580 4.170 0.000 0.000 0.290 372 I C 0.998 177.113 176.117 -0.003 0.000 0.999 372 I CA -0.790 60.504 61.300 -0.011 0.000 1.124 372 I CB 1.806 39.795 38.000 -0.019 0.000 1.289 372 I HN 0.523 nan 8.210 nan 0.000 0.441 373 G N 4.193 112.994 108.800 0.002 0.000 2.583 373 G HA2 0.122 4.082 3.960 0.000 0.000 0.275 373 G HA3 0.122 4.082 3.960 0.000 0.000 0.275 373 G C -0.408 174.499 174.900 0.011 0.000 1.342 373 G CA -0.398 44.706 45.100 0.008 0.000 1.030 373 G HN 0.553 nan 8.290 nan 0.000 0.520 374 D N 0.021 120.430 120.400 0.014 0.000 2.313 374 D HA 0.153 4.793 4.640 0.000 0.000 0.247 374 D C 0.484 176.800 176.300 0.026 0.000 1.094 374 D CA -0.213 53.797 54.000 0.018 0.000 0.925 374 D CB 0.513 41.323 40.800 0.016 0.000 1.188 374 D HN 0.376 nan 8.370 nan 0.000 0.430 375 N N -0.666 118.051 118.700 0.030 0.000 2.721 375 N HA -0.160 4.580 4.740 0.000 0.000 0.249 375 N C -0.812 174.731 175.510 0.054 0.000 1.072 375 N CA 0.345 53.420 53.050 0.042 0.000 0.710 375 N CB -1.206 37.305 38.487 0.040 0.000 0.993 375 N HN 0.138 nan 8.380 nan 0.000 0.547 376 V N 0.801 120.739 119.914 0.041 0.000 2.539 376 V HA 0.326 4.446 4.120 0.000 0.000 0.292 376 V C 0.629 176.737 176.094 0.023 0.000 1.045 376 V CA -0.708 61.614 62.300 0.037 0.000 0.945 376 V CB 2.103 33.934 31.823 0.013 0.000 0.993 376 V HN 0.202 nan 8.190 nan 0.000 0.464 377 N N 4.041 122.740 118.700 -0.002 0.000 2.483 377 N HA 0.367 5.107 4.740 0.000 0.000 0.267 377 N C -1.140 174.239 175.510 -0.219 0.000 0.998 377 N CA -0.478 52.526 53.050 -0.076 0.000 0.918 377 N CB 1.300 39.770 38.487 -0.028 0.000 1.215 377 N HN 0.417 nan 8.380 nan 0.000 0.500 378 I N 2.626 123.116 120.570 -0.134 0.000 2.287 378 I HA 0.230 4.400 4.170 0.000 0.000 0.290 378 I C 1.535 177.585 176.117 -0.111 0.000 1.069 378 I CA -0.554 60.668 61.300 -0.131 0.000 1.237 378 I CB 0.040 38.000 38.000 -0.068 0.000 1.418 378 I HN 0.383 nan 8.210 nan 0.000 0.481 379 G N 4.807 113.494 108.800 -0.188 0.000 2.630 379 G HA2 0.283 4.243 3.960 0.000 0.000 0.236 379 G HA3 0.283 4.243 3.960 0.000 0.000 0.236 379 G C 0.397 175.316 174.900 0.031 0.000 1.248 379 G CA -0.314 44.728 45.100 -0.096 0.000 0.844 379 G HN 0.812 nan 8.290 nan 0.000 0.588 380 A N -0.192 122.696 122.820 0.113 0.000 2.498 380 A HA 0.534 4.854 4.320 0.000 0.000 0.239 380 A C 1.666 179.290 177.584 0.067 0.000 1.068 380 A CA 1.200 53.326 52.037 0.148 0.000 0.766 380 A CB -0.235 18.774 19.000 0.015 0.000 1.003 380 A HN 2.642 nan 8.150 nan 0.000 0.497 381 G N 1.726 110.578 108.800 0.086 0.000 2.176 381 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 381 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 381 G C 0.453 175.383 174.900 0.051 0.000 0.979 381 G CA 0.503 45.639 45.100 0.060 0.000 0.641 381 G HN 1.192 nan 8.290 nan 0.000 0.530 382 T N 0.854 115.433 114.554 0.043 0.000 2.919 382 T HA 0.574 4.924 4.350 0.000 0.000 0.302 382 T C 0.352 175.076 174.700 0.040 0.000 1.031 382 T CA 0.546 62.660 62.100 0.023 0.000 1.127 382 T CB 1.347 70.211 68.868 -0.007 0.000 0.952 382 T HN 0.366 nan 8.240 nan 0.000 0.540 383 I N 2.442 123.033 120.570 0.035 0.000 2.569 383 I HA 0.277 4.447 4.170 0.000 0.000 0.290 383 I C 0.185 176.306 176.117 0.006 0.000 1.088 383 I CA -0.902 60.430 61.300 0.053 0.000 1.047 383 I CB 2.423 40.492 38.000 0.116 0.000 1.237 383 I HN 0.625 nan 8.210 nan 0.000 0.421 384 T N 1.524 116.036 114.554 -0.071 0.000 2.738 384 T HA 0.418 4.768 4.350 0.000 0.000 0.298 384 T C 0.080 174.770 174.700 -0.016 0.000 0.962 384 T CA -0.694 61.363 62.100 -0.072 0.000 0.972 384 T CB 0.617 69.397 68.868 -0.146 0.000 0.928 384 T HN 0.796 nan 8.240 nan 0.000 0.474 385 C N 5.809 125.140 119.300 0.050 0.000 2.400 385 C HA 0.405 4.865 4.460 0.000 0.000 0.457 385 C C 1.559 176.632 174.990 0.137 0.000 1.020 385 C CA -1.052 58.034 59.018 0.113 0.000 1.258 385 C CB -1.495 26.301 27.740 0.093 0.000 1.532 385 C HN 0.924 nan 8.230 nan 0.000 0.537 386 N N 0.335 119.129 118.700 0.157 0.000 2.421 386 N HA 0.021 4.761 4.740 0.000 0.000 0.201 386 N C -0.462 175.238 175.510 0.316 0.000 1.198 386 N CA 0.264 53.431 53.050 0.195 0.000 0.838 386 N CB -0.057 38.497 38.487 0.111 0.000 1.011 386 N HN 0.784 nan 8.380 nan 0.000 0.463 387 Y N 1.059 121.446 120.300 0.145 0.000 2.298 387 Y HA 0.190 4.740 4.550 0.000 0.000 0.322 387 Y C -0.454 175.525 175.900 0.133 0.000 1.138 387 Y CA -1.373 56.803 58.100 0.128 0.000 1.127 387 Y CB 1.106 39.618 38.460 0.086 0.000 1.178 387 Y HN -0.074 nan 8.280 nan 0.000 0.428 388 D N 2.961 123.301 120.400 -0.101 0.000 2.349 388 D HA 0.196 4.836 4.640 0.000 0.000 0.224 388 D C 1.537 177.564 176.300 -0.456 0.000 1.029 388 D CA 0.952 54.856 54.000 -0.160 0.000 0.879 388 D CB 0.169 40.999 40.800 0.050 0.000 0.906 388 D HN 1.089 nan 8.370 nan 0.000 0.528 389 G N -1.163 106.881 108.800 -1.261 0.000 2.195 389 G HA2 -0.161 3.799 3.960 0.000 0.000 0.224 389 G HA3 -0.161 3.799 3.960 0.000 0.000 0.224 389 G C 0.868 175.351 174.900 -0.694 0.000 0.990 389 G CA 0.170 44.589 45.100 -1.135 0.000 0.639 389 G HN 0.918 nan 8.290 nan 0.000 0.514 390 A N -0.716 121.793 122.820 -0.519 0.000 1.780 390 A HA 0.629 4.949 4.320 0.000 0.000 0.208 390 A C 0.539 178.106 177.584 -0.029 0.000 1.761 390 A CA 1.372 53.329 52.037 -0.134 0.000 1.183 390 A CB 0.429 19.381 19.000 -0.080 0.000 1.162 390 A HN 0.540 nan 8.150 nan 0.000 0.472 391 N N -0.242 118.401 118.700 -0.095 0.000 2.381 391 N HA 0.544 5.284 4.740 0.000 0.000 0.294 391 N C -1.046 174.415 175.510 -0.082 0.000 1.216 391 N CA -0.610 52.353 53.050 -0.146 0.000 0.803 391 N CB 1.263 39.501 38.487 -0.415 0.000 1.372 391 N HN 0.115 nan 8.380 nan 0.000 0.500 392 K N 0.453 120.746 120.400 -0.177 0.000 2.203 392 K HA 0.538 4.858 4.320 0.000 0.000 0.251 392 K C -1.220 175.193 176.600 -0.311 0.000 0.944 392 K CA -0.487 55.780 56.287 -0.034 0.000 0.829 392 K CB 1.280 33.796 32.500 0.026 0.000 1.125 392 K HN 0.362 nan 8.250 nan 0.000 0.430 393 F N 0.765 120.758 119.950 0.072 0.000 2.593 393 F HA 0.388 4.915 4.527 0.000 0.000 0.320 393 F C 0.176 175.989 175.800 0.021 0.000 1.060 393 F CA -0.977 57.045 58.000 0.037 0.000 0.940 393 F CB 1.871 40.888 39.000 0.027 0.000 1.268 393 F HN 0.189 nan 8.300 nan 0.000 0.475 394 K N 0.497 121.035 120.400 0.230 0.000 2.143 394 K HA 0.530 4.850 4.320 0.000 0.000 0.272 394 K C -0.982 175.666 176.600 0.081 0.000 1.001 394 K CA -0.223 56.131 56.287 0.112 0.000 0.915 394 K CB 1.205 33.754 32.500 0.080 0.000 1.047 394 K HN 0.595 nan 8.250 nan 0.000 0.458 395 T N 3.954 118.530 114.554 0.037 0.000 2.807 395 T HA 0.484 4.834 4.350 0.000 0.000 0.279 395 T C -0.524 174.178 174.700 0.004 0.000 0.993 395 T CA -0.542 61.566 62.100 0.014 0.000 0.970 395 T CB 0.453 69.317 68.868 -0.006 0.000 0.950 395 T HN 0.385 nan 8.240 nan 0.000 0.441 396 I N 4.076 124.649 120.570 0.005 0.000 2.436 396 I HA 0.507 4.677 4.170 0.000 0.000 0.289 396 I C -0.646 175.471 176.117 -0.000 0.000 1.010 396 I CA -0.790 60.512 61.300 0.003 0.000 1.098 396 I CB 1.676 39.681 38.000 0.008 0.000 1.266 396 I HN 0.451 nan 8.210 nan 0.000 0.434 397 I N 5.362 125.931 120.570 -0.002 0.000 2.410 397 I HA 0.381 4.551 4.170 0.000 0.000 0.286 397 I C 0.785 176.905 176.117 0.005 0.000 1.009 397 I CA -0.474 60.826 61.300 -0.000 0.000 1.111 397 I CB 1.735 39.731 38.000 -0.007 0.000 1.262 397 I HN 0.614 nan 8.210 nan 0.000 0.443 398 G N 4.263 113.069 108.800 0.010 0.000 2.683 398 G HA2 0.117 4.077 3.960 0.000 0.000 0.260 398 G HA3 0.117 4.077 3.960 0.000 0.000 0.260 398 G C -0.250 174.661 174.900 0.019 0.000 1.238 398 G CA -0.378 44.730 45.100 0.014 0.000 0.934 398 G HN 0.532 nan 8.290 nan 0.000 0.534 399 D N -0.097 120.315 120.400 0.020 0.000 2.368 399 D HA 0.173 4.813 4.640 0.000 0.000 0.240 399 D C 0.455 176.776 176.300 0.034 0.000 1.169 399 D CA 0.247 54.262 54.000 0.024 0.000 0.906 399 D CB 0.552 41.365 40.800 0.021 0.000 1.187 399 D HN 0.381 nan 8.370 nan 0.000 0.435 400 D N -0.918 119.508 120.400 0.043 0.000 2.983 400 D HA -0.162 4.478 4.640 0.000 0.000 0.225 400 D C -0.346 176.006 176.300 0.086 0.000 1.174 400 D CA 0.450 54.486 54.000 0.060 0.000 0.831 400 D CB -1.282 39.545 40.800 0.045 0.000 1.104 400 D HN 0.056 nan 8.370 nan 0.000 0.421 401 V N 0.266 120.228 119.914 0.080 0.000 2.732 401 V HA 0.368 4.488 4.120 0.000 0.000 0.297 401 V C 0.274 176.460 176.094 0.153 0.000 1.060 401 V CA -0.393 61.966 62.300 0.098 0.000 1.038 401 V CB 1.356 33.211 31.823 0.052 0.000 1.003 401 V HN 0.107 nan 8.190 nan 0.000 0.481 402 F N 4.374 124.333 119.950 0.014 0.000 2.434 402 F HA 0.583 5.110 4.527 0.000 0.000 0.355 402 F C -0.320 175.491 175.800 0.019 0.000 1.115 402 F CA -0.544 57.467 58.000 0.019 0.000 1.010 402 F CB 1.376 40.386 39.000 0.018 0.000 1.234 402 F HN 0.214 nan 8.300 nan 0.000 0.439 403 V N 6.292 125.970 119.914 -0.393 0.000 2.364 403 V HA 0.449 4.569 4.120 0.000 0.000 0.272 403 V C 0.862 176.745 176.094 -0.351 0.000 1.036 403 V CA -0.576 61.577 62.300 -0.245 0.000 0.880 403 V CB 0.810 32.542 31.823 -0.151 0.000 0.991 403 V HN 0.904 nan 8.190 nan 0.000 0.460 404 G N 3.844 112.559 108.800 -0.142 0.000 2.554 404 G HA2 0.291 4.251 3.960 0.000 0.000 0.238 404 G HA3 0.291 4.251 3.960 0.000 0.000 0.238 404 G C 0.513 175.379 174.900 -0.056 0.000 1.259 404 G CA 0.138 45.203 45.100 -0.058 0.000 0.843 404 G HN 0.962 nan 8.290 nan 0.000 0.582 405 S N 0.172 115.857 115.700 -0.025 0.000 2.558 405 S HA 0.116 4.586 4.470 0.000 0.000 0.288 405 S C 0.537 175.137 174.600 0.001 0.000 1.318 405 S CA 0.652 58.846 58.200 -0.010 0.000 1.056 405 S CB 0.858 64.059 63.200 0.002 0.000 0.853 405 S HN 0.867 nan 8.310 nan 0.000 0.505 406 D N 0.305 120.708 120.400 0.006 0.000 2.870 406 D HA -0.137 4.503 4.640 0.000 0.000 0.228 406 D C -0.584 175.721 176.300 0.010 0.000 1.147 406 D CA 1.326 55.333 54.000 0.011 0.000 0.757 406 D CB -1.683 39.122 40.800 0.009 0.000 1.091 406 D HN 0.742 nan 8.370 nan 0.000 0.429 407 T N 1.519 116.075 114.554 0.004 0.000 2.845 407 T HA 0.440 4.790 4.350 0.000 0.000 0.288 407 T C 0.126 174.830 174.700 0.007 0.000 0.980 407 T CA -0.765 61.336 62.100 0.002 0.000 1.071 407 T CB 1.478 70.340 68.868 -0.009 0.000 0.941 407 T HN 0.058 nan 8.240 nan 0.000 0.487 408 Q N 2.964 122.770 119.800 0.010 0.000 2.282 408 Q HA 0.526 4.866 4.340 0.000 0.000 0.260 408 Q C -1.224 174.780 176.000 0.007 0.000 0.964 408 Q CA -0.845 54.967 55.803 0.015 0.000 0.880 408 Q CB 1.894 30.646 28.738 0.024 0.000 1.286 408 Q HN 0.526 nan 8.270 nan 0.000 0.445 409 L N 1.902 123.127 121.223 0.004 0.000 2.295 409 L HA 0.340 4.680 4.340 0.000 0.000 0.281 409 L C -0.417 176.455 176.870 0.004 0.000 1.018 409 L CA -0.872 53.966 54.840 -0.003 0.000 0.841 409 L CB 1.719 43.771 42.059 -0.012 0.000 1.218 409 L HN 0.351 nan 8.230 nan 0.000 0.424 410 V N 3.421 123.334 119.914 -0.001 0.000 2.397 410 V HA 0.324 4.444 4.120 0.000 0.000 0.262 410 V C 0.959 177.041 176.094 -0.020 0.000 1.047 410 V CA -0.393 61.906 62.300 -0.002 0.000 1.003 410 V CB 0.739 32.550 31.823 -0.019 0.000 1.037 410 V HN 0.821 nan 8.190 nan 0.000 0.480 411 A N 9.124 131.952 122.820 0.014 0.000 2.445 411 A HA 0.589 4.909 4.320 0.000 0.000 0.242 411 A C -1.958 175.541 177.584 -0.141 0.000 1.075 411 A CA -1.024 51.025 52.037 0.020 0.000 0.777 411 A CB 0.011 19.099 19.000 0.146 0.000 1.013 411 A HN 0.672 nan 8.150 nan 0.000 0.493 412 P HA 0.472 nan 4.420 nan 0.000 0.290 412 P C -0.862 176.397 177.300 -0.068 0.000 1.276 412 P CA -0.160 62.898 63.100 -0.069 0.000 0.808 412 P CB 1.509 33.173 31.700 -0.060 0.000 0.966 413 V N 2.518 122.419 119.914 -0.022 0.000 3.120 413 V HA 0.567 4.687 4.120 0.000 0.000 0.303 413 V C -1.385 174.705 176.094 -0.007 0.000 1.238 413 V CA -0.250 62.036 62.300 -0.023 0.000 1.008 413 V CB 2.582 34.390 31.823 -0.025 0.000 1.064 413 V HN 0.595 nan 8.190 nan 0.000 0.434 414 T N 4.526 119.076 114.554 -0.007 0.000 2.848 414 T HA 0.648 4.998 4.350 0.000 0.000 0.285 414 T C -1.034 173.667 174.700 0.001 0.000 0.995 414 T CA -0.370 61.730 62.100 -0.000 0.000 0.970 414 T CB 1.595 70.464 68.868 0.002 0.000 0.976 414 T HN 0.645 nan 8.240 nan 0.000 0.441 415 V N 2.803 122.719 119.914 0.003 0.000 2.384 415 V HA 0.659 4.779 4.120 0.000 0.000 0.287 415 V C 0.974 177.075 176.094 0.011 0.000 1.020 415 V CA -0.780 61.525 62.300 0.008 0.000 0.850 415 V CB 1.519 33.347 31.823 0.009 0.000 0.987 415 V HN 1.041 nan 8.190 nan 0.000 0.436 416 G N 3.128 111.936 108.800 0.013 0.000 2.606 416 G HA2 0.494 4.454 3.960 0.000 0.000 0.252 416 G HA3 0.494 4.454 3.960 0.000 0.000 0.252 416 G C 0.279 175.191 174.900 0.020 0.000 1.206 416 G CA 0.048 45.157 45.100 0.014 0.000 0.861 416 G HN 1.021 nan 8.290 nan 0.000 0.561 417 K N -0.681 119.730 120.400 0.018 0.000 2.527 417 K HA 0.476 4.796 4.320 0.000 0.000 0.278 417 K C 1.648 178.264 176.600 0.027 0.000 0.981 417 K CA 0.803 57.104 56.287 0.022 0.000 1.009 417 K CB -0.385 32.126 32.500 0.018 0.000 0.895 417 K HN 2.456 nan 8.250 nan 0.000 0.493 418 G N -0.543 108.278 108.800 0.036 0.000 2.196 418 G HA2 0.034 3.994 3.960 0.000 0.000 0.268 418 G HA3 0.034 3.994 3.960 0.000 0.000 0.268 418 G C 0.745 175.673 174.900 0.047 0.000 0.975 418 G CA 1.079 46.203 45.100 0.040 0.000 0.648 418 G HN 2.170 nan 8.290 nan 0.000 0.538 419 A N -0.730 122.120 122.820 0.049 0.000 2.386 419 A HA 0.659 4.979 4.320 0.000 0.000 0.246 419 A C 0.606 178.243 177.584 0.089 0.000 1.089 419 A CA 1.392 53.461 52.037 0.053 0.000 0.790 419 A CB 0.480 19.505 19.000 0.042 0.000 1.042 419 A HN 0.854 nan 8.150 nan 0.000 0.497 420 T N 1.095 115.704 114.554 0.091 0.000 2.881 420 T HA 0.528 4.878 4.350 0.000 0.000 0.290 420 T C -0.603 174.170 174.700 0.121 0.000 1.000 420 T CA -0.018 62.172 62.100 0.150 0.000 0.978 420 T CB 0.687 69.626 68.868 0.117 0.000 0.997 420 T HN 0.434 nan 8.240 nan 0.000 0.443 421 I N 2.692 123.344 120.570 0.138 0.000 2.362 421 I HA 0.532 4.702 4.170 0.000 0.000 0.289 421 I C 0.805 176.981 176.117 0.099 0.000 0.994 421 I CA -1.094 60.256 61.300 0.083 0.000 1.158 421 I CB 1.413 39.437 38.000 0.040 0.000 1.315 421 I HN 0.696 nan 8.210 nan 0.000 0.451 422 A N 5.049 127.916 122.820 0.077 0.000 2.520 422 A HA 0.486 4.806 4.320 0.000 0.000 0.235 422 A C 0.728 178.347 177.584 0.058 0.000 1.065 422 A CA -0.116 51.965 52.037 0.073 0.000 0.764 422 A CB 0.202 19.230 19.000 0.047 0.000 1.002 422 A HN 0.874 nan 8.150 nan 0.000 0.502 423 A N 1.206 124.064 122.820 0.064 0.000 2.531 423 A HA 0.474 4.794 4.320 0.000 0.000 0.236 423 A C 1.644 179.243 177.584 0.025 0.000 1.062 423 A CA 0.755 52.818 52.037 0.043 0.000 0.760 423 A CB -0.738 18.291 19.000 0.047 0.000 0.995 423 A HN 2.809 nan 8.150 nan 0.000 0.501 424 G N 1.852 110.662 108.800 0.016 0.000 2.179 424 G HA2 -0.194 3.766 3.960 0.000 0.000 0.257 424 G HA3 -0.194 3.766 3.960 0.000 0.000 0.257 424 G C 0.331 175.237 174.900 0.010 0.000 1.010 424 G CA 0.620 45.726 45.100 0.010 0.000 0.736 424 G HN 1.206 nan 8.290 nan 0.000 0.513 425 T N 0.934 115.495 114.554 0.012 0.000 2.889 425 T HA 0.543 4.893 4.350 0.000 0.000 0.291 425 T C 0.395 175.099 174.700 0.006 0.000 0.995 425 T CA 0.313 62.419 62.100 0.010 0.000 1.092 425 T CB 1.533 70.409 68.868 0.014 0.000 0.954 425 T HN 0.149 nan 8.240 nan 0.000 0.506 426 T N 3.184 117.741 114.554 0.004 0.000 2.801 426 T HA 0.355 4.705 4.350 0.000 0.000 0.306 426 T C 0.040 174.739 174.700 -0.001 0.000 1.020 426 T CA -0.481 61.621 62.100 0.002 0.000 0.948 426 T CB 0.305 69.174 68.868 0.001 0.000 0.962 426 T HN 0.336 nan 8.240 nan 0.000 0.465 427 V N 4.969 124.882 119.914 -0.002 0.000 2.353 427 V HA 0.242 4.362 4.120 0.000 0.000 0.264 427 V C 1.543 177.629 176.094 -0.014 0.000 1.049 427 V CA -0.227 62.069 62.300 -0.006 0.000 0.896 427 V CB 0.391 32.211 31.823 -0.005 0.000 1.025 427 V HN 1.069 nan 8.190 nan 0.000 0.475 428 T N 1.862 116.404 114.554 -0.019 0.000 2.985 428 T HA 0.313 4.663 4.350 0.000 0.000 0.254 428 T C 0.707 175.384 174.700 -0.038 0.000 1.021 428 T CA -0.106 61.975 62.100 -0.032 0.000 0.957 428 T CB 0.391 69.240 68.868 -0.032 0.000 1.047 428 T HN 0.468 nan 8.240 nan 0.000 0.511 429 R N 1.328 121.812 120.500 -0.027 0.000 2.750 429 R HA 0.512 4.852 4.340 0.000 0.000 0.281 429 R C -0.934 175.355 176.300 -0.019 0.000 0.972 429 R CA -1.007 55.077 56.100 -0.026 0.000 0.912 429 R CB 1.011 31.298 30.300 -0.021 0.000 1.187 429 R HN 0.108 nan 8.270 nan 0.000 0.464 430 N N 0.429 119.118 118.700 -0.018 0.000 2.345 430 N HA 0.000 4.740 4.740 0.000 0.000 0.243 430 N C -0.610 174.897 175.510 -0.005 0.000 1.246 430 N CA 0.352 53.396 53.050 -0.011 0.000 0.863 430 N CB 0.491 38.972 38.487 -0.010 0.000 1.096 430 N HN 0.162 nan 8.380 nan 0.000 0.446 431 V N 0.352 120.266 119.914 0.000 0.000 2.555 431 V HA 0.573 4.693 4.120 0.000 0.000 0.302 431 V C 1.072 177.171 176.094 0.007 0.000 1.038 431 V CA -0.945 61.358 62.300 0.005 0.000 0.887 431 V CB 1.610 33.439 31.823 0.011 0.000 0.991 431 V HN 0.748 nan 8.190 nan 0.000 0.434 432 G N 2.479 111.284 108.800 0.008 0.000 2.572 432 G HA2 0.358 4.318 3.960 0.000 0.000 0.261 432 G HA3 0.358 4.318 3.960 0.000 0.000 0.261 432 G C -0.198 174.709 174.900 0.012 0.000 1.197 432 G CA -0.471 44.634 45.100 0.008 0.000 0.870 432 G HN 0.747 nan 8.290 nan 0.000 0.548 433 E N 0.923 121.129 120.200 0.011 0.000 2.384 433 E HA -0.002 4.348 4.350 0.000 0.000 0.266 433 E C 0.007 176.615 176.600 0.013 0.000 1.012 433 E CA -0.131 56.277 56.400 0.013 0.000 0.901 433 E CB 0.406 30.112 29.700 0.011 0.000 0.967 433 E HN 0.530 nan 8.360 nan 0.000 0.435 434 N N -0.452 118.258 118.700 0.017 0.000 2.741 434 N HA -0.205 4.535 4.740 0.000 0.000 0.251 434 N C -0.739 174.779 175.510 0.015 0.000 1.112 434 N CA 1.154 54.214 53.050 0.015 0.000 0.750 434 N CB -1.235 37.258 38.487 0.010 0.000 1.119 434 N HN 0.541 nan 8.380 nan 0.000 0.561 435 A N 0.125 122.955 122.820 0.018 0.000 2.281 435 A HA 0.767 5.087 4.320 0.000 0.000 0.329 435 A C 0.021 177.620 177.584 0.024 0.000 1.122 435 A CA -0.626 51.421 52.037 0.017 0.000 0.850 435 A CB 1.244 20.252 19.000 0.013 0.000 1.207 435 A HN 0.225 nan 8.150 nan 0.000 0.495 436 L N 1.329 122.565 121.223 0.021 0.000 2.298 436 L HA 0.742 5.082 4.340 0.000 0.000 0.284 436 L C 0.117 177.002 176.870 0.025 0.000 1.013 436 L CA -0.108 54.750 54.840 0.029 0.000 0.824 436 L CB 0.987 43.060 42.059 0.023 0.000 1.221 436 L HN 0.820 nan 8.230 nan 0.000 0.418 437 A N 6.332 129.171 122.820 0.030 0.000 2.306 437 A HA 0.804 5.124 4.320 0.000 0.000 0.314 437 A C -0.684 176.914 177.584 0.024 0.000 1.164 437 A CA -0.465 51.585 52.037 0.022 0.000 0.822 437 A CB 0.639 19.651 19.000 0.020 0.000 1.130 437 A HN 0.911 nan 8.150 nan 0.000 0.496 438 I N 1.150 121.729 120.570 0.016 0.000 2.908 438 I HA 0.516 4.686 4.170 0.000 0.000 0.300 438 I C -0.713 175.409 176.117 0.009 0.000 1.385 438 I CA -0.069 61.241 61.300 0.016 0.000 1.004 438 I CB 2.326 40.336 38.000 0.017 0.000 1.309 438 I HN 0.763 nan 8.210 nan 0.000 0.449 439 S N 5.386 121.091 115.700 0.008 0.000 2.564 439 S HA 0.434 4.904 4.470 0.000 0.000 0.141 439 S C -0.756 173.846 174.600 0.003 0.000 1.474 439 S CA -0.764 57.438 58.200 0.003 0.000 1.236 439 S CB 0.391 63.592 63.200 0.002 0.000 1.481 439 S HN 0.803 nan 8.310 nan 0.000 0.397 440 R N 1.349 121.850 120.500 0.003 0.000 2.637 440 R HA 0.751 5.091 4.340 0.000 0.000 0.291 440 R C -1.373 174.926 176.300 -0.002 0.000 0.963 440 R CA -0.619 55.482 56.100 0.001 0.000 0.901 440 R CB 1.657 31.959 30.300 0.004 0.000 1.160 440 R HN 0.363 nan 8.270 nan 0.000 0.457 441 V N 5.511 125.421 119.914 -0.006 0.000 2.465 441 V HA 0.310 4.430 4.120 0.000 0.000 0.279 441 V C -1.893 174.196 176.094 -0.009 0.000 1.045 441 V CA -1.670 60.625 62.300 -0.008 0.000 0.938 441 V CB 1.231 33.047 31.823 -0.012 0.000 0.986 441 V HN 0.822 nan 8.190 nan 0.000 0.467 442 P HA 0.103 nan 4.420 nan 0.000 0.268 442 P C -0.459 176.833 177.300 -0.014 0.000 1.205 442 P CA -0.187 62.908 63.100 -0.009 0.000 0.771 442 P CB 0.342 32.038 31.700 -0.007 0.000 0.858 443 Q N 1.977 121.768 119.800 -0.015 0.000 2.297 443 Q HA 0.261 4.601 4.340 0.000 0.000 0.267 443 Q C -0.407 175.580 176.000 -0.022 0.000 1.006 443 Q CA -0.006 55.783 55.803 -0.022 0.000 0.896 443 Q CB 0.320 29.045 28.738 -0.021 0.000 1.186 443 Q HN 0.621 nan 8.270 nan 0.000 0.392 444 T N 1.021 115.557 114.554 -0.030 0.000 2.926 444 T HA 0.526 4.876 4.350 0.000 0.000 0.289 444 T C -0.715 173.962 174.700 -0.038 0.000 1.054 444 T CA -0.911 61.173 62.100 -0.027 0.000 1.015 444 T CB 1.958 70.811 68.868 -0.023 0.000 1.167 444 T HN 0.674 nan 8.240 nan 0.000 0.526 445 Q N -0.173 119.610 119.800 -0.028 0.000 2.397 445 Q HA 0.535 4.875 4.340 0.000 0.000 0.275 445 Q C -1.629 174.363 176.000 -0.015 0.000 1.090 445 Q CA -0.870 54.914 55.803 -0.031 0.000 0.809 445 Q CB 2.230 30.959 28.738 -0.016 0.000 1.362 445 Q HN 0.723 nan 8.270 nan 0.000 0.431 446 K N 2.320 122.711 120.400 -0.015 0.000 2.507 446 K HA 0.268 4.588 4.320 0.000 0.000 0.253 446 K C -1.154 175.501 176.600 0.091 0.000 0.969 446 K CA -0.429 55.882 56.287 0.040 0.000 0.908 446 K CB 1.236 33.763 32.500 0.044 0.000 1.127 446 K HN 0.461 nan 8.250 nan 0.000 0.437 447 E N 1.593 121.842 120.200 0.083 0.000 2.398 447 E HA 0.196 4.546 4.350 0.000 0.000 0.263 447 E C 0.249 176.922 176.600 0.120 0.000 1.046 447 E CA 1.383 57.835 56.400 0.087 0.000 0.908 447 E CB 0.758 30.491 29.700 0.056 0.000 0.963 447 E HN 0.730 nan 8.360 nan 0.000 0.431 448 G N 2.761 111.628 108.800 0.111 0.000 2.370 448 G HA2 -0.269 3.691 3.960 0.000 0.000 0.293 448 G HA3 -0.269 3.691 3.960 0.000 0.000 0.293 448 G C -0.708 174.274 174.900 0.138 0.000 0.992 448 G CA 0.338 45.498 45.100 0.099 0.000 1.247 448 G HN 0.426 nan 8.290 nan 0.000 0.505 449 W N 0.429 121.729 121.300 0.000 0.000 2.417 449 W HA 0.716 5.376 4.660 0.000 0.000 0.317 449 W C 0.330 176.849 176.519 -0.000 0.000 1.121 449 W CA 0.039 57.384 57.345 -0.000 0.000 1.208 449 W CB 0.799 30.259 29.460 -0.000 0.000 1.253 449 W HN 0.785 nan 8.180 nan 0.000 0.533 450 R N 5.349 125.519 120.500 -0.551 0.000 2.480 450 R HA 0.615 4.955 4.340 0.000 0.000 0.306 450 R C -0.341 175.505 176.300 -0.757 0.000 0.958 450 R CA -0.882 54.964 56.100 -0.424 0.000 0.861 450 R CB 0.831 30.955 30.300 -0.293 0.000 1.171 450 R HN 0.718 nan 8.270 nan 0.000 0.445 451 R N 2.170 122.469 120.500 -0.334 0.000 2.583 451 R HA 0.441 4.781 4.340 0.000 0.000 0.268 451 R C -1.559 174.641 176.300 -0.167 0.000 1.101 451 R CA -1.363 54.611 56.100 -0.209 0.000 1.180 451 R CB -0.529 29.847 30.300 0.126 0.000 1.128 451 R HN 0.540 nan 8.270 nan 0.000 0.568 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 452 P CB 0.000 31.689 31.700 -0.018 0.000 0.726