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 1nl7_1_D DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLXGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.022 0.000 1.155 3 P CA 0.000 63.112 63.100 0.020 0.000 0.800 3 P CB 0.000 31.713 31.700 0.022 0.000 0.726 4 S N 2.228 117.939 115.700 0.019 0.000 2.456 4 S HA 0.756 5.226 4.470 0.000 0.000 0.316 4 S C -0.352 174.258 174.600 0.016 0.000 1.089 4 S CA -0.486 57.727 58.200 0.020 0.000 1.101 4 S CB 0.264 63.477 63.200 0.022 0.000 0.995 4 S HN 0.287 nan 8.310 nan 0.000 0.468 5 I N 4.695 125.274 120.570 0.014 0.000 2.460 5 I HA 0.541 4.711 4.170 0.000 0.000 0.298 5 I C -0.209 175.911 176.117 0.005 0.000 0.989 5 I CA -0.603 60.700 61.300 0.006 0.000 1.173 5 I CB 2.018 40.017 38.000 -0.000 0.000 1.338 5 I HN 0.582 nan 8.210 nan 0.000 0.456 6 V N 4.616 124.530 119.914 -0.001 0.000 2.735 6 V HA 0.630 4.750 4.120 0.000 0.000 0.310 6 V C -0.362 175.724 176.094 -0.014 0.000 1.061 6 V CA -0.742 61.555 62.300 -0.005 0.000 0.913 6 V CB 1.782 33.603 31.823 -0.003 0.000 1.005 6 V HN 0.516 nan 8.190 nan 0.000 0.428 7 I N 4.847 125.404 120.570 -0.021 0.000 2.311 7 I HA 0.368 4.538 4.170 0.000 0.000 0.297 7 I C 1.676 177.769 176.117 -0.039 0.000 1.131 7 I CA 0.383 61.664 61.300 -0.031 0.000 1.289 7 I CB 1.070 39.047 38.000 -0.038 0.000 1.446 7 I HN 0.918 nan 8.210 nan 0.000 0.524 8 A N 4.772 127.575 122.820 -0.028 0.000 1.933 8 A HA -0.065 4.255 4.320 0.000 0.000 0.218 8 A C 1.119 178.686 177.584 -0.029 0.000 1.175 8 A CA 1.689 53.712 52.037 -0.024 0.000 0.628 8 A CB -0.197 18.796 19.000 -0.011 0.000 0.814 8 A HN 0.703 nan 8.150 nan 0.000 0.444 9 S N -3.998 111.691 115.700 -0.019 0.000 2.643 9 S HA 0.768 5.238 4.470 0.000 0.000 0.270 9 S C -0.745 173.876 174.600 0.036 0.000 1.166 9 S CA -0.166 58.038 58.200 0.007 0.000 0.815 9 S CB 1.184 64.409 63.200 0.041 0.000 1.139 9 S HN 1.790 nan 8.310 nan 0.000 0.472 10 A N -0.151 122.747 122.820 0.130 0.000 2.605 10 A HA 1.004 5.324 4.320 0.000 0.000 0.294 10 A C -0.816 176.948 177.584 0.300 0.000 1.062 10 A CA -0.363 51.792 52.037 0.196 0.000 0.682 10 A CB 0.805 19.931 19.000 0.211 0.000 1.278 10 A HN 2.416 nan 8.150 nan 0.000 0.410 11 A N 0.722 123.648 122.820 0.177 0.000 2.608 11 A HA 0.947 5.267 4.320 0.000 0.000 0.292 11 A C -0.765 176.843 177.584 0.039 0.000 1.066 11 A CA -0.117 51.973 52.037 0.089 0.000 0.676 11 A CB 1.326 20.360 19.000 0.056 0.000 1.277 11 A HN 2.170 nan 8.150 nan 0.000 0.413 12 R N -0.426 120.072 120.500 -0.003 0.000 2.643 12 R HA 0.723 5.063 4.340 0.000 0.000 0.269 12 R C -0.230 176.053 176.300 -0.027 0.000 1.037 12 R CA 0.029 56.117 56.100 -0.020 0.000 0.894 12 R CB 1.014 31.306 30.300 -0.013 0.000 1.238 12 R HN 1.060 nan 8.270 nan 0.000 0.459 13 T N -0.021 114.505 114.554 -0.046 0.000 2.802 13 T HA 0.447 4.797 4.350 0.000 0.000 0.305 13 T C 0.882 175.600 174.700 0.030 0.000 1.053 13 T CA -0.189 61.904 62.100 -0.012 0.000 1.058 13 T CB 0.710 69.496 68.868 -0.137 0.000 0.988 13 T HN 0.803 nan 8.240 nan 0.000 0.539 14 A N 1.191 124.075 122.820 0.106 0.000 2.448 14 A HA 0.484 4.804 4.320 0.000 0.000 0.239 14 A C 0.328 178.013 177.584 0.168 0.000 1.080 14 A CA -0.670 51.416 52.037 0.083 0.000 0.779 14 A CB -0.161 18.894 19.000 0.091 0.000 1.026 14 A HN 0.870 nan 8.150 nan 0.000 0.499 15 V N 1.674 121.624 119.914 0.061 0.000 2.407 15 V HA 0.532 4.652 4.120 0.000 0.000 0.278 15 V C 1.085 177.197 176.094 0.030 0.000 1.037 15 V CA 0.157 62.505 62.300 0.079 0.000 0.900 15 V CB 1.022 32.846 31.823 0.001 0.000 0.983 15 V HN 1.134 nan 8.190 nan 0.000 0.459 16 G N 3.251 112.066 108.800 0.024 0.000 2.451 16 G HA2 0.543 4.503 3.960 0.000 0.000 0.303 16 G HA3 0.543 4.503 3.960 0.000 0.000 0.303 16 G C -0.050 174.820 174.900 -0.050 0.000 1.166 16 G CA -0.415 44.575 45.100 -0.183 0.000 0.884 16 G HN 0.724 nan 8.290 nan 0.000 0.514 17 S N -0.326 115.365 115.700 -0.014 0.000 2.645 17 S HA 0.421 4.891 4.470 0.000 0.000 0.266 17 S C -0.320 174.336 174.600 0.093 0.000 1.258 17 S CA -0.550 57.689 58.200 0.065 0.000 0.990 17 S CB 1.093 64.439 63.200 0.242 0.000 0.967 17 S HN 0.445 nan 8.310 nan 0.000 0.556 18 F N 2.538 122.458 119.950 -0.051 0.000 2.529 18 F HA 0.155 4.682 4.527 -0.000 0.000 0.365 18 F C 1.014 176.814 175.800 0.000 0.000 1.102 18 F CA -0.563 57.420 58.000 -0.028 0.000 1.271 18 F CB -0.538 38.451 39.000 -0.019 0.000 1.120 18 F HN 0.632 nan 8.300 nan 0.000 0.579 19 N N 2.318 120.686 118.700 -0.554 0.000 2.686 19 N HA -0.221 4.519 4.740 0.000 0.000 0.249 19 N C 0.287 175.695 175.510 -0.170 0.000 1.082 19 N CA 0.999 53.810 53.050 -0.397 0.000 0.725 19 N CB -1.375 36.826 38.487 -0.476 0.000 1.009 19 N HN 0.831 nan 8.380 nan 0.000 0.545 20 G N -0.539 108.194 108.800 -0.112 0.000 3.271 20 G HA2 0.586 4.546 3.960 0.000 0.000 0.174 20 G HA3 0.586 4.546 3.960 0.000 0.000 0.174 20 G C 1.131 175.942 174.900 -0.148 0.000 1.385 20 G CA 0.385 45.424 45.100 -0.101 0.000 0.979 20 G HN 0.267 nan 8.290 nan 0.000 0.610 21 A N -0.500 122.154 122.820 -0.277 0.000 1.927 21 A HA -0.003 4.317 4.320 0.000 0.000 0.220 21 A C 1.396 178.808 177.584 -0.286 0.000 1.185 21 A CA 1.729 53.518 52.037 -0.413 0.000 0.639 21 A CB -0.575 17.956 19.000 -0.781 0.000 0.820 21 A HN 0.399 nan 8.150 nan 0.000 0.451 22 F N -1.087 118.848 119.950 -0.026 0.000 2.923 22 F HA 0.555 5.082 4.527 0.000 0.000 0.314 22 F C 1.782 177.548 175.800 -0.056 0.000 1.196 22 F CA -0.850 57.117 58.000 -0.055 0.000 1.320 22 F CB -0.913 38.005 39.000 -0.137 0.000 0.953 22 F HN 0.208 nan 8.300 nan 0.000 0.505 23 A N 0.596 123.451 122.820 0.057 0.000 1.908 23 A HA -0.190 4.130 4.320 0.000 0.000 0.218 23 A C 1.789 179.378 177.584 0.008 0.000 1.181 23 A CA 1.775 53.803 52.037 -0.015 0.000 0.627 23 A CB -0.344 18.620 19.000 -0.060 0.000 0.818 23 A HN 0.393 nan 8.150 nan 0.000 0.445 24 N N -0.237 118.488 118.700 0.041 0.000 2.328 24 N HA 0.090 4.830 4.740 0.000 0.000 0.247 24 N C -0.946 174.596 175.510 0.053 0.000 1.165 24 N CA 0.150 53.224 53.050 0.039 0.000 0.873 24 N CB 0.793 39.300 38.487 0.033 0.000 1.125 24 N HN 0.203 nan 8.380 nan 0.000 0.513 25 T N 2.593 117.181 114.554 0.057 0.000 2.788 25 T HA 0.316 4.666 4.350 0.000 0.000 0.296 25 T C -2.526 172.122 174.700 -0.087 0.000 1.009 25 T CA -1.383 60.722 62.100 0.008 0.000 0.949 25 T CB 2.029 70.899 68.868 0.003 0.000 0.946 25 T HN -0.039 nan 8.240 nan 0.000 0.453 26 P HA 0.085 nan 4.420 nan 0.000 0.265 26 P C 0.751 177.916 177.300 -0.225 0.000 1.187 26 P CA -0.040 62.984 63.100 -0.126 0.000 0.766 26 P CB 0.482 32.089 31.700 -0.154 0.000 0.820 27 A N 4.184 126.929 122.820 -0.124 0.000 1.903 27 A HA -0.275 4.045 4.320 0.000 0.000 0.219 27 A C 2.019 179.500 177.584 -0.171 0.000 1.191 27 A CA 2.128 54.076 52.037 -0.148 0.000 0.638 27 A CB -1.836 17.126 19.000 -0.064 0.000 0.823 27 A HN 0.817 nan 8.150 nan 0.000 0.451 28 H N -0.718 118.303 119.070 -0.081 0.000 2.457 28 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 28 H C 1.538 176.836 175.328 -0.051 0.000 1.092 28 H CA 1.504 57.516 56.048 -0.060 0.000 1.309 28 H CB -0.418 29.325 29.762 -0.032 0.000 1.382 28 H HN 0.673 nan 8.280 nan 0.000 0.535 29 E N 0.960 120.827 120.200 -0.554 0.000 2.072 29 E HA -0.034 4.316 4.350 0.000 0.000 0.190 29 E C 2.630 179.142 176.600 -0.147 0.000 0.982 29 E CA 0.805 57.048 56.400 -0.262 0.000 0.803 29 E CB 0.094 29.671 29.700 -0.204 0.000 0.755 29 E HN 0.419 nan 8.360 nan 0.000 0.453 30 L N 0.533 121.510 121.223 -0.410 0.000 2.131 30 L HA -0.085 4.255 4.340 0.000 0.000 0.210 30 L C 2.552 179.267 176.870 -0.258 0.000 1.092 30 L CA 1.119 55.621 54.840 -0.562 0.000 0.759 30 L CB -0.592 41.026 42.059 -0.736 0.000 0.903 30 L HN 0.219 nan 8.230 nan 0.000 0.435 31 G N -0.357 108.339 108.800 -0.173 0.000 2.402 31 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 31 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 31 G C 1.795 176.670 174.900 -0.042 0.000 1.162 31 G CA 0.737 45.781 45.100 -0.093 0.000 0.777 31 G HN 0.444 nan 8.290 nan 0.000 0.539 32 A N 0.213 123.029 122.820 -0.008 0.000 1.933 32 A HA -0.010 4.310 4.320 0.000 0.000 0.218 32 A C 2.503 180.105 177.584 0.031 0.000 1.175 32 A CA 2.404 54.456 52.037 0.026 0.000 0.628 32 A CB -0.937 18.097 19.000 0.057 0.000 0.814 32 A HN 0.284 nan 8.150 nan 0.000 0.444 33 T N -0.540 114.049 114.554 0.057 0.000 2.746 33 T HA -0.116 4.234 4.350 0.000 0.000 0.267 33 T C 1.866 176.588 174.700 0.037 0.000 1.039 33 T CA 1.571 63.720 62.100 0.082 0.000 1.142 33 T CB -0.340 68.657 68.868 0.214 0.000 0.866 33 T HN 0.143 nan 8.240 nan 0.000 0.444 34 V N 1.096 121.012 119.914 0.004 0.000 2.307 34 V HA -0.116 4.004 4.120 0.000 0.000 0.245 34 V C 2.329 178.422 176.094 -0.001 0.000 1.045 34 V CA 1.432 63.727 62.300 -0.008 0.000 1.024 34 V CB -0.482 31.317 31.823 -0.040 0.000 0.651 34 V HN 0.478 nan 8.190 nan 0.000 0.449 35 I N -0.361 120.205 120.570 -0.007 0.000 2.163 35 I HA -0.243 3.927 4.170 0.000 0.000 0.243 35 I C 2.576 178.696 176.117 0.005 0.000 1.085 35 I CA 1.771 63.068 61.300 -0.006 0.000 1.347 35 I CB -0.434 37.560 38.000 -0.010 0.000 1.044 35 I HN 0.222 nan 8.210 nan 0.000 0.408 36 S N 0.457 116.164 115.700 0.012 0.000 2.382 36 S HA -0.151 4.319 4.470 0.000 0.000 0.228 36 S C 2.211 176.822 174.600 0.019 0.000 1.027 36 S CA 1.247 59.456 58.200 0.015 0.000 0.991 36 S CB -0.326 62.883 63.200 0.016 0.000 0.823 36 S HN 0.542 nan 8.310 nan 0.000 0.469 37 A N 1.403 124.237 122.820 0.023 0.000 1.902 37 A HA -0.077 4.243 4.320 0.000 0.000 0.217 37 A C 2.437 180.045 177.584 0.040 0.000 1.181 37 A CA 1.781 53.836 52.037 0.030 0.000 0.623 37 A CB -1.042 17.976 19.000 0.031 0.000 0.818 37 A HN 0.552 nan 8.150 nan 0.000 0.443 38 V N -2.721 117.215 119.914 0.037 0.000 2.515 38 V HA -0.132 3.988 4.120 0.000 0.000 0.250 38 V C 2.148 178.260 176.094 0.031 0.000 1.058 38 V CA 1.569 63.894 62.300 0.043 0.000 1.064 38 V CB -0.902 30.940 31.823 0.031 0.000 0.675 38 V HN 0.254 nan 8.190 nan 0.000 0.461 39 L N 0.813 122.049 121.223 0.021 0.000 2.005 39 L HA -0.062 4.278 4.340 0.000 0.000 0.207 39 L C 2.764 179.646 176.870 0.020 0.000 1.072 39 L CA 2.408 57.258 54.840 0.016 0.000 0.744 39 L CB -1.522 40.543 42.059 0.011 0.000 0.895 39 L HN 0.591 nan 8.230 nan 0.000 0.433 40 E N -0.343 119.870 120.200 0.022 0.000 2.070 40 E HA -0.277 4.073 4.350 0.000 0.000 0.197 40 E C 2.329 178.947 176.600 0.031 0.000 1.004 40 E CA 1.520 57.934 56.400 0.023 0.000 0.805 40 E CB 0.024 29.738 29.700 0.022 0.000 0.744 40 E HN 0.345 nan 8.360 nan 0.000 0.451 41 R N -0.486 120.039 120.500 0.042 0.000 2.096 41 R HA -0.079 4.261 4.340 0.000 0.000 0.235 41 R C 2.193 178.521 176.300 0.047 0.000 1.127 41 R CA 1.181 57.316 56.100 0.058 0.000 0.968 41 R CB -0.124 30.231 30.300 0.093 0.000 0.861 41 R HN 0.172 nan 8.270 nan 0.000 0.440 42 A N -0.430 122.411 122.820 0.035 0.000 2.178 42 A HA 0.216 4.536 4.320 0.000 0.000 0.211 42 A C 1.328 178.923 177.584 0.018 0.000 1.157 42 A CA 0.702 52.753 52.037 0.023 0.000 0.780 42 A CB 0.084 19.094 19.000 0.016 0.000 0.828 42 A HN 0.413 nan 8.150 nan 0.000 0.476 43 G N -0.996 107.816 108.800 0.019 0.000 2.182 43 G HA2 -0.151 3.809 3.960 0.000 0.000 0.248 43 G HA3 -0.151 3.809 3.960 0.000 0.000 0.248 43 G C -0.020 174.886 174.900 0.011 0.000 1.042 43 G CA 0.229 45.338 45.100 0.015 0.000 0.775 43 G HN 0.796 nan 8.290 nan 0.000 0.501 44 V N 0.442 120.363 119.914 0.011 0.000 2.472 44 V HA 0.787 4.907 4.120 0.000 0.000 0.290 44 V C 0.891 176.990 176.094 0.008 0.000 1.037 44 V CA -0.308 61.997 62.300 0.008 0.000 0.908 44 V CB 1.638 33.465 31.823 0.007 0.000 0.985 44 V HN 1.091 nan 8.190 nan 0.000 0.454 45 A N 3.602 126.426 122.820 0.007 0.000 2.371 45 A HA 0.649 4.969 4.320 0.000 0.000 0.257 45 A C 1.447 179.034 177.584 0.006 0.000 1.089 45 A CA 0.318 52.358 52.037 0.006 0.000 0.794 45 A CB 0.693 19.697 19.000 0.006 0.000 1.029 45 A HN 1.308 nan 8.150 nan 0.000 0.488 46 A N 2.246 125.069 122.820 0.006 0.000 1.940 46 A HA 0.043 4.363 4.320 0.000 0.000 0.219 46 A C 2.118 179.705 177.584 0.005 0.000 1.176 46 A CA 2.169 54.209 52.037 0.005 0.000 0.631 46 A CB -1.072 17.932 19.000 0.006 0.000 0.814 46 A HN 1.436 nan 8.150 nan 0.000 0.446 47 G N -0.680 108.123 108.800 0.006 0.000 2.509 47 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 47 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 47 G C 1.241 176.145 174.900 0.006 0.000 1.124 47 G CA 0.802 45.906 45.100 0.006 0.000 0.776 47 G HN 0.697 nan 8.290 nan 0.000 0.547 48 E N -0.386 119.818 120.200 0.006 0.000 2.481 48 E HA 0.091 4.441 4.350 0.000 0.000 0.195 48 E C 0.180 176.783 176.600 0.005 0.000 1.047 48 E CA -0.327 56.077 56.400 0.006 0.000 0.867 48 E CB 0.520 30.223 29.700 0.005 0.000 0.858 48 E HN 0.186 nan 8.360 nan 0.000 0.513 49 V N 2.285 122.202 119.914 0.005 0.000 2.488 49 V HA -0.016 4.104 4.120 0.000 0.000 0.277 49 V C 0.759 176.858 176.094 0.008 0.000 1.046 49 V CA 0.212 62.514 62.300 0.003 0.000 0.986 49 V CB 1.198 33.020 31.823 -0.002 0.000 0.989 49 V HN 0.171 nan 8.190 nan 0.000 0.475 50 N N 3.032 121.739 118.700 0.011 0.000 2.290 50 N HA 0.049 4.789 4.740 0.000 0.000 0.179 50 N C 0.388 175.918 175.510 0.033 0.000 1.016 50 N CA 0.554 53.617 53.050 0.022 0.000 0.871 50 N CB 0.428 38.930 38.487 0.026 0.000 0.987 50 N HN 0.809 nan 8.380 nan 0.000 0.431 51 E N -0.386 119.828 120.200 0.024 0.000 2.380 51 E HA 0.290 4.640 4.350 0.000 0.000 0.281 51 E C -1.902 174.677 176.600 -0.035 0.000 0.999 51 E CA -0.484 55.933 56.400 0.029 0.000 0.800 51 E CB 1.767 31.526 29.700 0.098 0.000 1.228 51 E HN -0.275 nan 8.360 nan 0.000 0.436 52 V N 4.812 124.684 119.914 -0.071 0.000 2.398 52 V HA 0.457 4.577 4.120 0.000 0.000 0.286 52 V C -0.151 175.755 176.094 -0.315 0.000 1.026 52 V CA -0.441 61.773 62.300 -0.144 0.000 0.868 52 V CB 1.242 33.007 31.823 -0.096 0.000 0.982 52 V HN 0.537 nan 8.190 nan 0.000 0.443 53 I N 6.543 126.850 120.570 -0.439 0.000 2.382 53 I HA 0.448 4.618 4.170 0.000 0.000 0.285 53 I C -0.806 175.013 176.117 -0.497 0.000 1.007 53 I CA -0.247 60.580 61.300 -0.789 0.000 1.142 53 I CB 1.380 38.817 38.000 -0.938 0.000 1.289 53 I HN 0.351 nan 8.210 nan 0.000 0.453 54 L N 5.853 126.834 121.223 -0.403 0.000 2.319 54 L HA 0.559 4.899 4.340 0.000 0.000 0.281 54 L C 0.707 177.463 176.870 -0.192 0.000 1.005 54 L CA -0.577 54.120 54.840 -0.239 0.000 0.828 54 L CB 1.820 43.788 42.059 -0.153 0.000 1.227 54 L HN 0.611 nan 8.230 nan 0.000 0.415 55 G N 2.259 110.962 108.800 -0.162 0.000 2.441 55 G HA2 0.367 4.327 3.960 0.000 0.000 0.243 55 G HA3 0.367 4.327 3.960 0.000 0.000 0.243 55 G C -0.753 174.099 174.900 -0.079 0.000 1.281 55 G CA 0.048 45.086 45.100 -0.103 0.000 0.854 55 G HN 0.641 nan 8.290 nan 0.000 0.560 56 Q N 1.114 120.881 119.800 -0.054 0.000 2.430 56 Q HA 0.231 4.571 4.340 0.000 0.000 0.253 56 Q C -0.533 175.448 176.000 -0.032 0.000 0.945 56 Q CA -0.723 55.053 55.803 -0.046 0.000 0.964 56 Q CB 1.668 30.384 28.738 -0.036 0.000 1.460 56 Q HN 0.309 nan 8.270 nan 0.000 0.428 57 V N 3.894 123.783 119.914 -0.042 0.000 3.125 57 V HA 0.114 4.234 4.120 0.000 0.000 0.249 57 V C 0.741 176.817 176.094 -0.029 0.000 1.113 57 V CA 0.619 62.897 62.300 -0.036 0.000 1.106 57 V CB 0.246 32.037 31.823 -0.054 0.000 0.768 57 V HN 0.690 nan 8.190 nan 0.000 0.468 58 L N 2.264 123.471 121.223 -0.027 0.000 2.784 58 L HA 0.304 4.644 4.340 0.000 0.000 0.241 58 L C -1.544 175.325 176.870 -0.002 0.000 1.352 58 L CA -0.750 54.081 54.840 -0.016 0.000 0.911 58 L CB 1.049 43.097 42.059 -0.018 0.000 1.227 58 L HN 0.192 nan 8.230 nan 0.000 0.501 59 P HA 0.006 nan 4.420 nan 0.000 0.240 59 P C 0.770 178.081 177.300 0.018 0.000 1.190 59 P CA 0.205 63.312 63.100 0.011 0.000 0.781 59 P CB 0.333 32.038 31.700 0.010 0.000 0.931 60 A N 0.525 123.355 122.820 0.017 0.000 2.565 60 A HA 0.388 4.708 4.320 0.000 0.000 0.237 60 A C 1.636 179.240 177.584 0.032 0.000 1.053 60 A CA 0.857 52.908 52.037 0.024 0.000 0.755 60 A CB -1.162 17.852 19.000 0.024 0.000 0.980 60 A HN 0.377 nan 8.150 nan 0.000 0.506 61 G N 1.070 109.890 108.800 0.032 0.000 2.234 61 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 61 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 61 G C 0.752 175.673 174.900 0.035 0.000 0.987 61 G CA 0.860 45.982 45.100 0.036 0.000 0.625 61 G HN 0.913 nan 8.290 nan 0.000 0.532 62 E N 0.705 120.925 120.200 0.033 0.000 2.489 62 E HA 0.413 4.763 4.350 0.000 0.000 0.193 62 E C 1.326 177.927 176.600 0.002 0.000 1.057 62 E CA 0.898 57.324 56.400 0.043 0.000 0.866 62 E CB -0.203 29.538 29.700 0.067 0.000 0.916 62 E HN 1.689 nan 8.360 nan 0.000 0.500 63 G N 1.053 109.850 108.800 -0.006 0.000 2.707 63 G HA2 -0.263 3.697 3.960 0.000 0.000 0.686 63 G HA3 -0.263 3.697 3.960 0.000 0.000 0.686 63 G C -0.761 174.120 174.900 -0.032 0.000 1.315 63 G CA -0.599 44.485 45.100 -0.026 0.000 0.832 63 G HN 0.264 nan 8.290 nan 0.000 0.573 64 Q N 0.372 120.154 119.800 -0.030 0.000 2.398 64 Q HA 0.081 4.421 4.340 0.000 0.000 0.329 64 Q C 1.093 177.075 176.000 -0.030 0.000 1.079 64 Q CA 1.035 56.825 55.803 -0.022 0.000 1.041 64 Q CB 0.094 28.820 28.738 -0.021 0.000 1.084 64 Q HN 0.967 nan 8.270 nan 0.000 0.386 65 N N 3.219 121.913 118.700 -0.009 0.000 2.614 65 N HA -0.160 4.580 4.740 0.000 0.000 0.276 65 N C -2.352 173.144 175.510 -0.022 0.000 1.119 65 N CA 0.110 53.162 53.050 0.004 0.000 0.742 65 N CB -0.173 38.326 38.487 0.020 0.000 0.900 65 N HN 0.391 nan 8.380 nan 0.000 0.549 66 P HA -0.106 nan 4.420 nan 0.000 0.221 66 P C 1.159 178.452 177.300 -0.012 0.000 1.145 66 P CA 1.823 64.898 63.100 -0.040 0.000 0.795 66 P CB 0.024 31.732 31.700 0.013 0.000 0.775 67 A N 0.127 122.942 122.820 -0.008 0.000 1.883 67 A HA -0.249 4.071 4.320 0.000 0.000 0.217 67 A C 2.417 179.992 177.584 -0.015 0.000 1.186 67 A CA 2.076 54.100 52.037 -0.022 0.000 0.624 67 A CB -1.151 17.825 19.000 -0.040 0.000 0.822 67 A HN 0.019 nan 8.150 nan 0.000 0.444 68 R N 0.087 120.584 120.500 -0.005 0.000 2.091 68 R HA -0.163 4.177 4.340 0.000 0.000 0.238 68 R C 2.237 178.524 176.300 -0.022 0.000 1.136 68 R CA 2.258 58.355 56.100 -0.005 0.000 0.959 68 R CB -0.683 29.619 30.300 0.002 0.000 0.856 68 R HN 0.719 nan 8.270 nan 0.000 0.437 69 Q N -0.663 119.101 119.800 -0.060 0.000 2.084 69 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 69 Q C 2.154 178.171 176.000 0.029 0.000 0.978 69 Q CA 1.688 57.427 55.803 -0.107 0.000 0.844 69 Q CB -0.271 28.222 28.738 -0.408 0.000 0.898 69 Q HN 0.472 nan 8.270 nan 0.000 0.426 70 A N 1.398 124.258 122.820 0.067 0.000 1.865 70 A HA -0.206 4.114 4.320 0.000 0.000 0.217 70 A C 2.348 179.958 177.584 0.042 0.000 1.191 70 A CA 1.881 53.968 52.037 0.084 0.000 0.623 70 A CB -0.998 18.023 19.000 0.035 0.000 0.826 70 A HN 0.418 nan 8.150 nan 0.000 0.444 71 A N -1.146 121.683 122.820 0.014 0.000 1.902 71 A HA -0.120 4.200 4.320 0.000 0.000 0.217 71 A C 2.237 179.829 177.584 0.014 0.000 1.181 71 A CA 2.003 54.043 52.037 0.005 0.000 0.623 71 A CB -0.461 18.537 19.000 -0.004 0.000 0.818 71 A HN 0.465 nan 8.150 nan 0.000 0.443 72 M N -0.871 118.738 119.600 0.016 0.000 2.156 72 M HA -0.055 4.425 4.480 0.000 0.000 0.264 72 M C 2.141 178.457 176.300 0.027 0.000 1.067 72 M CA 1.633 56.943 55.300 0.016 0.000 1.131 72 M CB -0.935 31.670 32.600 0.007 0.000 1.368 72 M HN 0.491 nan 8.290 nan 0.000 0.416 73 K N 0.389 120.818 120.400 0.047 0.000 2.209 73 K HA -0.047 4.273 4.320 0.000 0.000 0.204 73 K C 1.696 178.321 176.600 0.041 0.000 1.048 73 K CA 1.187 57.509 56.287 0.059 0.000 0.940 73 K CB 0.058 32.625 32.500 0.111 0.000 0.729 73 K HN 0.251 nan 8.250 nan 0.000 0.451 74 A N -0.099 122.742 122.820 0.034 0.000 2.206 74 A HA 0.147 4.467 4.320 0.000 0.000 0.211 74 A C 1.331 178.924 177.584 0.015 0.000 1.158 74 A CA 0.957 53.008 52.037 0.023 0.000 0.761 74 A CB -0.295 18.714 19.000 0.016 0.000 0.801 74 A HN 0.507 nan 8.150 nan 0.000 0.473 75 G N -1.835 106.974 108.800 0.015 0.000 2.144 75 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 75 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 75 G C 0.098 175.003 174.900 0.009 0.000 0.988 75 G CA -0.011 45.096 45.100 0.011 0.000 0.659 75 G HN 0.732 nan 8.290 nan 0.000 0.522 76 V N 3.595 123.515 119.914 0.009 0.000 2.439 76 V HA 0.336 4.456 4.120 0.000 0.000 0.271 76 V C -0.648 175.450 176.094 0.008 0.000 1.040 76 V CA -0.821 61.483 62.300 0.007 0.000 1.002 76 V CB 0.911 32.736 31.823 0.004 0.000 1.000 76 V HN 0.319 nan 8.190 nan 0.000 0.477 77 P HA 0.048 nan 4.420 nan 0.000 0.272 77 P C 0.641 177.946 177.300 0.009 0.000 1.240 77 P CA -0.362 62.743 63.100 0.008 0.000 0.791 77 P CB 0.584 32.288 31.700 0.007 0.000 0.978 78 Q N 0.191 119.996 119.800 0.008 0.000 2.297 78 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 78 Q C 1.656 177.662 176.000 0.011 0.000 0.981 78 Q CA 1.607 57.415 55.803 0.009 0.000 0.876 78 Q CB -0.431 28.310 28.738 0.006 0.000 0.921 78 Q HN 0.525 nan 8.270 nan 0.000 0.446 79 E N 0.916 121.123 120.200 0.011 0.000 2.208 79 E HA -0.003 4.347 4.350 0.000 0.000 0.193 79 E C 0.350 176.961 176.600 0.018 0.000 0.988 79 E CA 0.514 56.922 56.400 0.012 0.000 0.828 79 E CB 0.097 29.803 29.700 0.011 0.000 0.763 79 E HN 0.506 nan 8.360 nan 0.000 0.478 80 A N 0.365 123.196 122.820 0.019 0.000 2.280 80 A HA 0.350 4.670 4.320 0.000 0.000 0.268 80 A C 0.364 177.969 177.584 0.036 0.000 1.111 80 A CA 0.098 52.150 52.037 0.025 0.000 0.814 80 A CB 0.524 19.535 19.000 0.020 0.000 1.093 80 A HN 0.285 nan 8.150 nan 0.000 0.498 81 T N -2.623 111.964 114.554 0.056 0.000 2.932 81 T HA 0.803 5.153 4.350 0.000 0.000 0.289 81 T C -0.461 174.302 174.700 0.105 0.000 1.039 81 T CA -0.076 62.075 62.100 0.086 0.000 1.024 81 T CB 1.722 70.655 68.868 0.108 0.000 1.090 81 T HN 1.934 nan 8.240 nan 0.000 0.496 82 A N 1.580 124.481 122.820 0.135 0.000 2.539 82 A HA 0.832 5.152 4.320 0.000 0.000 0.296 82 A C -1.559 176.173 177.584 0.246 0.000 1.073 82 A CA -1.086 51.017 52.037 0.110 0.000 0.700 82 A CB 1.481 20.497 19.000 0.026 0.000 1.296 82 A HN 1.085 nan 8.150 nan 0.000 0.405 83 W N 0.904 122.190 121.300 -0.022 0.000 3.296 83 W HA 0.686 5.346 4.660 -0.000 0.000 0.314 83 W C -0.322 176.182 176.519 -0.025 0.000 1.238 83 W CA -0.963 56.368 57.345 -0.024 0.000 1.193 83 W CB 0.962 30.407 29.460 -0.024 0.000 1.383 83 W HN 1.148 nan 8.180 nan 0.000 0.545 84 G N 2.005 110.909 108.800 0.174 0.000 2.412 84 G HA2 0.716 4.676 3.960 0.000 0.000 0.318 84 G HA3 0.716 4.676 3.960 0.000 0.000 0.318 84 G C -0.926 174.094 174.900 0.200 0.000 1.146 84 G CA -0.849 44.291 45.100 0.065 0.000 0.882 84 G HN 0.553 nan 8.290 nan 0.000 0.501 85 M N -0.132 119.523 119.600 0.092 0.000 2.704 85 M HA 0.665 5.145 4.480 0.000 0.000 0.284 85 M C -1.113 175.219 176.300 0.054 0.000 1.275 85 M CA -1.253 54.134 55.300 0.145 0.000 0.811 85 M CB 2.254 34.987 32.600 0.221 0.000 1.741 85 M HN 0.322 nan 8.290 nan 0.000 0.458 86 N N 0.581 119.317 118.700 0.059 0.000 2.581 86 N HA 0.275 5.015 4.740 0.000 0.000 0.279 86 N C -1.877 173.654 175.510 0.036 0.000 1.124 86 N CA -0.102 52.965 53.050 0.028 0.000 0.833 86 N CB 1.575 40.073 38.487 0.020 0.000 1.338 86 N HN 0.915 nan 8.380 nan 0.000 0.533 87 Q N 5.162 124.980 119.800 0.030 0.000 2.404 87 Q HA 0.358 4.698 4.340 0.000 0.000 0.368 87 Q C -0.010 176.009 176.000 0.032 0.000 0.939 87 Q CA -0.415 55.414 55.803 0.043 0.000 1.099 87 Q CB -0.080 28.694 28.738 0.059 0.000 1.284 87 Q HN 0.702 nan 8.270 nan 0.000 0.421 91 S N 0.510 116.210 115.700 -0.001 0.000 2.382 91 S HA -0.008 4.462 4.470 0.000 0.000 0.228 91 S C 2.379 176.948 174.600 -0.051 0.000 1.027 91 S CA 1.590 59.776 58.200 -0.023 0.000 0.991 91 S CB -0.138 63.042 63.200 -0.034 0.000 0.823 91 S HN 0.611 nan 8.310 nan 0.000 0.469 92 G N 0.560 109.330 108.800 -0.050 0.000 2.511 92 G HA2 0.002 3.962 3.960 0.000 0.000 0.217 92 G HA3 0.002 3.962 3.960 0.000 0.000 0.217 92 G C 1.285 176.152 174.900 -0.054 0.000 1.133 92 G CA 0.266 45.328 45.100 -0.063 0.000 0.792 92 G HN 0.367 nan 8.290 nan 0.000 0.539 93 L N 0.182 121.388 121.223 -0.028 0.000 2.121 93 L HA 0.360 4.700 4.340 0.000 0.000 0.200 93 L C 2.661 179.487 176.870 -0.073 0.000 1.077 93 L CA 1.165 55.990 54.840 -0.023 0.000 0.766 93 L CB -0.587 41.490 42.059 0.030 0.000 0.931 93 L HN 0.100 nan 8.230 nan 0.000 0.452 94 R N 0.550 121.015 120.500 -0.059 0.000 2.140 94 R HA -0.223 4.117 4.340 0.000 0.000 0.250 94 R C 2.102 178.280 176.300 -0.204 0.000 1.150 94 R CA 1.945 57.963 56.100 -0.136 0.000 0.966 94 R CB -1.117 29.155 30.300 -0.047 0.000 0.869 94 R HN 0.525 nan 8.270 nan 0.000 0.445 95 A N -0.678 122.042 122.820 -0.167 0.000 1.940 95 A HA -0.137 4.183 4.320 0.000 0.000 0.219 95 A C 2.334 179.781 177.584 -0.228 0.000 1.176 95 A CA 1.886 53.787 52.037 -0.227 0.000 0.631 95 A CB -0.617 18.240 19.000 -0.238 0.000 0.814 95 A HN 0.198 nan 8.150 nan 0.000 0.446 96 V N -0.260 119.541 119.914 -0.188 0.000 2.307 96 V HA -0.219 3.901 4.120 0.000 0.000 0.245 96 V C 3.038 178.991 176.094 -0.235 0.000 1.045 96 V CA 1.810 64.008 62.300 -0.170 0.000 1.024 96 V CB -1.442 30.315 31.823 -0.110 0.000 0.651 96 V HN 0.612 nan 8.190 nan 0.000 0.449 97 A N 0.170 122.772 122.820 -0.363 0.000 1.892 97 A HA -0.211 4.109 4.320 0.000 0.000 0.218 97 A C 2.224 179.500 177.584 -0.514 0.000 1.188 97 A CA 2.120 53.757 52.037 -0.667 0.000 0.631 97 A CB -0.670 17.516 19.000 -1.357 0.000 0.822 97 A HN 0.519 nan 8.150 nan 0.000 0.447 98 L N -0.804 120.199 121.223 -0.366 0.000 2.141 98 L HA -0.085 4.255 4.340 0.000 0.000 0.209 98 L C 2.761 179.581 176.870 -0.084 0.000 1.094 98 L CA 0.876 55.620 54.840 -0.161 0.000 0.763 98 L CB -0.676 41.371 42.059 -0.020 0.000 0.908 98 L HN 0.497 nan 8.230 nan 0.000 0.437 99 G N -0.534 108.185 108.800 -0.135 0.000 2.434 99 G HA2 -0.283 3.677 3.960 0.000 0.000 0.214 99 G HA3 -0.283 3.677 3.960 0.000 0.000 0.214 99 G C 1.558 176.419 174.900 -0.065 0.000 1.202 99 G CA 0.567 45.612 45.100 -0.092 0.000 0.788 99 G HN 0.136 nan 8.290 nan 0.000 0.539 100 M N 0.513 120.056 119.600 -0.094 0.000 2.146 100 M HA -0.265 4.215 4.480 0.000 0.000 0.251 100 M C 2.436 178.711 176.300 -0.041 0.000 1.083 100 M CA 2.088 57.345 55.300 -0.070 0.000 1.076 100 M CB -0.694 31.842 32.600 -0.106 0.000 1.332 100 M HN 0.399 nan 8.290 nan 0.000 0.400 101 Q N -0.789 118.977 119.800 -0.056 0.000 2.049 101 Q HA -0.197 4.143 4.340 0.000 0.000 0.198 101 Q C 2.010 178.023 176.000 0.022 0.000 0.971 101 Q CA 1.431 57.231 55.803 -0.005 0.000 0.833 101 Q CB -0.150 28.583 28.738 -0.008 0.000 0.896 101 Q HN 0.535 nan 8.270 nan 0.000 0.434 102 Q N 0.507 120.328 119.800 0.034 0.000 2.118 102 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 102 Q C 2.019 178.036 176.000 0.029 0.000 0.998 102 Q CA 1.544 57.375 55.803 0.047 0.000 0.872 102 Q CB -0.464 28.315 28.738 0.069 0.000 0.925 102 Q HN 0.479 nan 8.270 nan 0.000 0.414 103 I N -0.040 120.540 120.570 0.017 0.000 2.233 103 I HA -0.164 4.006 4.170 0.000 0.000 0.243 103 I C 2.032 178.158 176.117 0.016 0.000 1.093 103 I CA 0.977 62.285 61.300 0.013 0.000 1.380 103 I CB -0.349 37.653 38.000 0.004 0.000 1.067 103 I HN 0.051 nan 8.210 nan 0.000 0.413 104 A N 0.458 123.289 122.820 0.018 0.000 2.209 104 A HA -0.089 4.231 4.320 0.000 0.000 0.212 104 A C 2.103 179.702 177.584 0.026 0.000 1.158 104 A CA 1.565 53.616 52.037 0.023 0.000 0.742 104 A CB -0.908 18.111 19.000 0.031 0.000 0.790 104 A HN 0.524 nan 8.150 nan 0.000 0.472 105 T N -4.692 109.877 114.554 0.025 0.000 3.081 105 T HA 0.396 4.746 4.350 0.000 0.000 0.250 105 T C 1.390 176.101 174.700 0.018 0.000 1.100 105 T CA 0.929 63.043 62.100 0.023 0.000 1.038 105 T CB 0.138 69.021 68.868 0.025 0.000 0.962 105 T HN 1.497 nan 8.240 nan 0.000 0.516 106 G N 1.775 110.585 108.800 0.018 0.000 2.136 106 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 106 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 106 G C 0.459 175.368 174.900 0.015 0.000 0.989 106 G CA 0.287 45.396 45.100 0.015 0.000 0.682 106 G HN 0.517 nan 8.290 nan 0.000 0.522 107 D N 0.154 120.565 120.400 0.019 0.000 2.289 107 D HA 0.433 5.073 4.640 0.000 0.000 0.207 107 D C 1.395 177.710 176.300 0.025 0.000 0.966 107 D CA 1.548 55.560 54.000 0.021 0.000 0.868 107 D CB 0.406 41.220 40.800 0.024 0.000 0.943 107 D HN 1.086 nan 8.370 nan 0.000 0.514 108 A N -0.899 121.935 122.820 0.025 0.000 2.599 108 A HA 0.538 4.858 4.320 0.000 0.000 0.290 108 A C 0.315 177.908 177.584 0.017 0.000 1.101 108 A CA -0.416 51.636 52.037 0.024 0.000 0.674 108 A CB 1.190 20.209 19.000 0.033 0.000 1.277 108 A HN -0.113 nan 8.150 nan 0.000 0.419 109 S N -0.571 115.137 115.700 0.013 0.000 2.506 109 S HA 0.395 4.865 4.470 0.000 0.000 0.230 109 S C 0.350 174.953 174.600 0.005 0.000 1.066 109 S CA 0.650 58.855 58.200 0.009 0.000 0.940 109 S CB 0.000 63.205 63.200 0.008 0.000 0.818 109 S HN 0.549 nan 8.310 nan 0.000 0.518 110 I N 2.307 122.880 120.570 0.005 0.000 2.582 110 I HA 0.460 4.630 4.170 0.000 0.000 0.292 110 I C -1.429 174.685 176.117 -0.005 0.000 1.066 110 I CA -0.643 60.656 61.300 -0.001 0.000 1.053 110 I CB 2.127 40.126 38.000 -0.000 0.000 1.241 110 I HN 0.036 nan 8.210 nan 0.000 0.421 111 I N 5.745 126.305 120.570 -0.017 0.000 2.647 111 I HA 0.458 4.628 4.170 0.000 0.000 0.295 111 I C -0.445 175.644 176.117 -0.046 0.000 1.078 111 I CA -0.849 60.431 61.300 -0.033 0.000 1.048 111 I CB 2.320 40.294 38.000 -0.042 0.000 1.239 111 I HN 0.157 nan 8.210 nan 0.000 0.421 112 V N 4.295 124.171 119.914 -0.062 0.000 2.417 112 V HA 0.821 4.941 4.120 0.000 0.000 0.291 112 V C 0.095 176.119 176.094 -0.117 0.000 1.024 112 V CA -0.467 61.791 62.300 -0.071 0.000 0.861 112 V CB 1.660 33.451 31.823 -0.053 0.000 0.985 112 V HN 0.905 nan 8.190 nan 0.000 0.436 113 A N 3.435 126.186 122.820 -0.116 0.000 2.398 113 A HA 1.008 5.328 4.320 0.000 0.000 0.301 113 A C 0.006 177.514 177.584 -0.126 0.000 1.041 113 A CA 0.197 52.138 52.037 -0.161 0.000 0.711 113 A CB 1.940 20.840 19.000 -0.167 0.000 1.240 113 A HN 1.289 nan 8.150 nan 0.000 0.420 114 G N 0.094 108.808 108.800 -0.143 0.000 2.529 114 G HA2 0.735 4.695 3.960 0.000 0.000 0.238 114 G HA3 0.735 4.695 3.960 0.000 0.000 0.238 114 G C -0.237 174.593 174.900 -0.118 0.000 1.207 114 G CA 0.331 45.367 45.100 -0.107 0.000 0.928 114 G HN 1.690 nan 8.290 nan 0.000 0.495 115 G N -0.758 107.984 108.800 -0.097 0.000 2.680 115 G HA2 0.791 4.751 3.960 0.000 0.000 0.290 115 G HA3 0.791 4.751 3.960 0.000 0.000 0.290 115 G C -0.639 174.202 174.900 -0.098 0.000 1.355 115 G CA -0.302 44.739 45.100 -0.099 0.000 0.903 115 G HN 1.298 nan 8.290 nan 0.000 0.474 116 M N -0.630 118.912 119.600 -0.098 0.000 2.520 116 M HA 0.902 5.382 4.480 0.000 0.000 0.283 116 M C -1.656 174.585 176.300 -0.099 0.000 1.237 116 M CA -0.966 54.268 55.300 -0.109 0.000 0.885 116 M CB 2.811 35.346 32.600 -0.108 0.000 1.727 116 M HN 0.451 nan 8.290 nan 0.000 0.468 117 E N 0.590 120.724 120.200 -0.110 0.000 2.354 117 E HA 0.493 4.843 4.350 0.000 0.000 0.283 117 E C -1.928 174.628 176.600 -0.073 0.000 0.938 117 E CA -0.223 56.126 56.400 -0.084 0.000 0.777 117 E CB 2.493 32.139 29.700 -0.090 0.000 1.222 117 E HN 0.723 nan 8.360 nan 0.000 0.423 118 S N 5.098 120.774 115.700 -0.040 0.000 2.406 118 S HA 0.278 4.748 4.470 0.000 0.000 0.224 118 S C 0.698 175.326 174.600 0.048 0.000 1.426 118 S CA -0.365 57.833 58.200 -0.002 0.000 1.179 118 S CB 0.062 63.251 63.200 -0.018 0.000 1.042 118 S HN 0.715 nan 8.310 nan 0.000 0.479 119 M N 1.789 121.436 119.600 0.077 0.000 2.159 119 M HA -0.069 4.411 4.480 0.000 0.000 0.263 119 M C 2.354 178.858 176.300 0.340 0.000 1.063 119 M CA 1.365 56.745 55.300 0.133 0.000 1.110 119 M CB -0.498 32.130 32.600 0.046 0.000 1.374 119 M HN 0.574 nan 8.290 nan 0.000 0.411 120 S N 0.297 116.206 115.700 0.348 0.000 2.374 120 S HA -0.122 4.348 4.470 0.000 0.000 0.227 120 S C 1.780 176.425 174.600 0.076 0.000 1.037 120 S CA 1.268 59.553 58.200 0.142 0.000 1.024 120 S CB -0.172 63.030 63.200 0.003 0.000 0.861 120 S HN 0.445 nan 8.310 nan 0.000 0.456 121 M N 0.704 120.349 119.600 0.075 0.000 2.541 121 M HA 0.224 4.704 4.480 0.000 0.000 0.252 121 M C 0.869 177.209 176.300 0.068 0.000 1.125 121 M CA 0.017 55.349 55.300 0.055 0.000 1.091 121 M CB -1.109 31.513 32.600 0.037 0.000 1.420 121 M HN 0.174 nan 8.290 nan 0.000 0.486 122 A N 3.849 126.717 122.820 0.081 0.000 2.548 122 A HA 0.248 4.568 4.320 0.000 0.000 0.247 122 A C -1.950 175.671 177.584 0.062 0.000 1.067 122 A CA -0.596 51.477 52.037 0.060 0.000 0.757 122 A CB -0.808 18.220 19.000 0.047 0.000 0.996 122 A HN 0.173 nan 8.150 nan 0.000 0.504 123 P HA 0.453 nan 4.420 nan 0.000 0.284 123 P C -0.805 176.532 177.300 0.062 0.000 1.287 123 P CA -0.453 62.710 63.100 0.105 0.000 0.824 123 P CB 0.740 32.499 31.700 0.098 0.000 1.180 124 H N -1.399 117.709 119.070 0.063 0.000 2.482 124 H HA 0.538 5.095 4.556 0.000 0.000 0.344 124 H C 0.286 175.656 175.328 0.070 0.000 1.151 124 H CA 0.082 56.170 56.048 0.066 0.000 1.300 124 H CB 0.580 30.379 29.762 0.062 0.000 1.494 124 H HN 0.677 nan 8.280 nan 0.000 0.542 125 C N 0.449 119.871 119.300 0.204 0.000 3.318 125 C HA 0.972 5.432 4.460 0.000 0.000 0.322 125 C C -1.178 173.913 174.990 0.169 0.000 1.398 125 C CA -0.485 58.624 59.018 0.151 0.000 1.339 125 C CB 0.708 28.508 27.740 0.100 0.000 1.668 125 C HN 1.076 nan 8.230 nan 0.000 0.462 126 A N 0.584 123.495 122.820 0.151 0.000 2.594 126 A HA 0.670 4.990 4.320 0.000 0.000 0.296 126 A C -1.227 176.407 177.584 0.083 0.000 1.061 126 A CA -0.236 51.893 52.037 0.153 0.000 0.689 126 A CB 0.740 19.893 19.000 0.255 0.000 1.280 126 A HN 1.486 nan 8.150 nan 0.000 0.406 127 H N 2.716 121.780 119.070 -0.011 0.000 2.819 127 H HA 0.487 5.043 4.556 0.000 0.000 0.303 127 H C -0.673 174.587 175.328 -0.113 0.000 1.058 127 H CA 0.362 56.383 56.048 -0.045 0.000 1.471 127 H CB 0.628 30.367 29.762 -0.037 0.000 1.480 127 H HN 0.535 nan 8.280 nan 0.000 0.517 128 L N 4.946 125.814 121.223 -0.592 0.000 3.298 128 L HA 0.200 4.540 4.340 0.000 0.000 0.296 128 L C 2.233 178.830 176.870 -0.455 0.000 1.237 128 L CA -0.120 54.428 54.840 -0.487 0.000 1.038 128 L CB 0.331 42.218 42.059 -0.287 0.000 1.423 128 L HN 0.535 nan 8.230 nan 0.000 0.605 129 R N 0.735 120.855 120.500 -0.633 0.000 2.075 129 R HA -0.055 4.285 4.340 0.000 0.000 0.232 129 R C 2.218 178.397 176.300 -0.202 0.000 1.126 129 R CA 1.568 57.487 56.100 -0.302 0.000 0.963 129 R CB -0.234 29.990 30.300 -0.127 0.000 0.858 129 R HN 0.385 nan 8.270 nan 0.000 0.435 130 G N -0.105 108.562 108.800 -0.222 0.000 2.471 130 G HA2 0.106 4.066 3.960 0.000 0.000 0.219 130 G HA3 0.106 4.066 3.960 0.000 0.000 0.219 130 G C 0.542 175.373 174.900 -0.116 0.000 1.125 130 G CA 0.617 45.663 45.100 -0.089 0.000 0.775 130 G HN 0.636 nan 8.290 nan 0.000 0.548 131 G N -2.024 106.664 108.800 -0.188 0.000 2.756 131 G HA2 0.058 4.018 3.960 0.000 0.000 0.678 131 G HA3 0.058 4.018 3.960 0.000 0.000 0.678 131 G C -0.751 174.041 174.900 -0.180 0.000 1.349 131 G CA -0.409 44.592 45.100 -0.166 0.000 0.847 131 G HN 0.927 nan 8.290 nan 0.000 0.548 132 V N 1.344 121.157 119.914 -0.169 0.000 2.340 132 V HA 0.324 4.444 4.120 0.000 0.000 0.277 132 V C 1.223 177.286 176.094 -0.052 0.000 1.017 132 V CA -0.103 62.108 62.300 -0.148 0.000 0.820 132 V CB 1.037 32.700 31.823 -0.266 0.000 1.028 132 V HN 0.878 nan 8.190 nan 0.000 0.436 133 K N 3.338 123.719 120.400 -0.031 0.000 2.097 133 K HA 0.075 4.395 4.320 0.000 0.000 0.206 133 K C 0.613 177.220 176.600 0.012 0.000 1.049 133 K CA 1.510 57.791 56.287 -0.009 0.000 0.933 133 K CB 0.178 32.674 32.500 -0.007 0.000 0.717 133 K HN 0.709 nan 8.250 nan 0.000 0.442 134 M N -2.042 117.573 119.600 0.025 0.000 2.490 134 M HA 0.421 4.901 4.480 0.000 0.000 0.286 134 M C -1.461 174.876 176.300 0.061 0.000 1.185 134 M CA -0.158 55.167 55.300 0.041 0.000 0.912 134 M CB 2.414 35.032 32.600 0.029 0.000 1.744 134 M HN 0.184 nan 8.290 nan 0.000 0.494 135 G N 1.947 110.792 108.800 0.074 0.000 2.619 135 G HA2 0.013 3.973 3.960 0.000 0.000 0.686 135 G HA3 0.013 3.973 3.960 0.000 0.000 0.686 135 G C -1.728 173.249 174.900 0.129 0.000 1.256 135 G CA -0.572 44.578 45.100 0.083 0.000 0.826 135 G HN 0.944 nan 8.290 nan 0.000 0.619 136 D N -0.228 120.228 120.400 0.094 0.000 2.400 136 D HA 0.574 5.214 4.640 0.000 0.000 0.238 136 D C 0.651 177.060 176.300 0.182 0.000 1.157 136 D CA 1.182 55.229 54.000 0.077 0.000 0.889 136 D CB 0.512 41.316 40.800 0.006 0.000 1.199 136 D HN 0.735 nan 8.370 nan 0.000 0.436 137 F N -2.264 117.698 119.950 0.019 0.000 2.664 137 F HA 0.583 5.111 4.527 0.001 0.000 0.317 137 F C -0.631 175.188 175.800 0.031 0.000 1.108 137 F CA -1.339 56.676 58.000 0.025 0.000 0.957 137 F CB 1.344 40.358 39.000 0.024 0.000 1.365 137 F HN -0.125 nan 8.300 nan 0.000 0.475 138 K N 2.257 122.767 120.400 0.184 0.000 2.185 138 K HA 0.426 4.746 4.320 0.000 0.000 0.269 138 K C -0.767 175.936 176.600 0.172 0.000 0.987 138 K CA -0.830 55.503 56.287 0.077 0.000 0.865 138 K CB 1.436 34.002 32.500 0.111 0.000 1.090 138 K HN 0.523 nan 8.250 nan 0.000 0.450 139 M N 4.029 123.665 119.600 0.060 0.000 2.146 139 M HA 0.247 4.727 4.480 0.000 0.000 0.357 139 M C -0.270 176.163 176.300 0.221 0.000 1.261 139 M CA -0.507 54.893 55.300 0.166 0.000 1.106 139 M CB 0.553 33.203 32.600 0.083 0.000 1.612 139 M HN 0.376 nan 8.290 nan 0.000 0.470 140 I N 2.882 123.579 120.570 0.211 0.000 2.353 140 I HA 0.116 4.286 4.170 0.000 0.000 0.293 140 I C 0.444 176.592 176.117 0.052 0.000 0.992 140 I CA -0.565 60.819 61.300 0.142 0.000 1.268 140 I CB 0.950 39.007 38.000 0.096 0.000 1.387 140 I HN 0.504 nan 8.210 nan 0.000 0.478 141 D N 5.130 125.477 120.400 -0.088 0.000 2.367 141 D HA -0.030 4.610 4.640 0.000 0.000 0.255 141 D C 1.504 177.695 176.300 -0.180 0.000 1.300 141 D CA 0.110 53.860 54.000 -0.417 0.000 0.959 141 D CB 0.860 41.495 40.800 -0.275 0.000 1.064 141 D HN 0.711 nan 8.370 nan 0.000 0.509 142 T N 1.293 115.759 114.554 -0.146 0.000 2.849 142 T HA -0.270 4.080 4.350 0.000 0.000 0.270 142 T C 1.973 176.636 174.700 -0.060 0.000 1.066 142 T CA 0.956 63.017 62.100 -0.064 0.000 1.130 142 T CB -0.229 68.621 68.868 -0.029 0.000 0.864 142 T HN 0.492 nan 8.240 nan 0.000 0.481 143 M N 0.271 119.827 119.600 -0.074 0.000 2.117 143 M HA -0.001 4.479 4.480 0.000 0.000 0.262 143 M C 1.976 178.244 176.300 -0.053 0.000 1.065 143 M CA 1.764 57.032 55.300 -0.054 0.000 1.114 143 M CB -0.238 32.336 32.600 -0.043 0.000 1.361 143 M HN 0.339 nan 8.290 nan 0.000 0.408 144 I N -0.342 120.205 120.570 -0.039 0.000 2.296 144 I HA -0.199 3.971 4.170 0.000 0.000 0.242 144 I C 2.377 178.485 176.117 -0.014 0.000 1.087 144 I CA 0.749 62.050 61.300 0.002 0.000 1.393 144 I CB -0.451 37.585 38.000 0.061 0.000 1.093 144 I HN 0.181 nan 8.210 nan 0.000 0.421 145 K N 1.416 121.806 120.400 -0.017 0.000 2.009 145 K HA -0.211 4.109 4.320 0.000 0.000 0.210 145 K C 1.428 177.998 176.600 -0.051 0.000 1.049 145 K CA 2.034 58.306 56.287 -0.025 0.000 0.929 145 K CB -0.251 32.240 32.500 -0.016 0.000 0.714 145 K HN 0.230 nan 8.250 nan 0.000 0.440 146 D N -1.756 118.614 120.400 -0.050 0.000 2.346 146 D HA 0.085 4.725 4.640 0.000 0.000 0.206 146 D C 1.548 177.811 176.300 -0.061 0.000 1.001 146 D CA 1.047 55.013 54.000 -0.057 0.000 0.871 146 D CB 0.303 41.077 40.800 -0.043 0.000 0.943 146 D HN 0.433 nan 8.370 nan 0.000 0.518 147 G N -0.047 108.714 108.800 -0.065 0.000 2.645 147 G HA2 0.121 4.081 3.960 0.000 0.000 0.207 147 G HA3 0.121 4.081 3.960 0.000 0.000 0.207 147 G C 1.085 175.931 174.900 -0.090 0.000 1.145 147 G CA -0.091 44.966 45.100 -0.073 0.000 0.831 147 G HN 0.205 nan 8.290 nan 0.000 0.563 148 L N 1.360 122.510 121.223 -0.122 0.000 3.267 148 L HA 0.338 4.678 4.340 0.000 0.000 0.289 148 L C -0.491 176.198 176.870 -0.303 0.000 1.260 148 L CA -0.044 54.643 54.840 -0.255 0.000 1.034 148 L CB 1.260 43.100 42.059 -0.365 0.000 1.413 148 L HN -0.061 nan 8.230 nan 0.000 0.594 149 T N -0.876 113.595 114.554 -0.139 0.000 2.809 149 T HA 0.195 4.545 4.350 0.000 0.000 0.284 149 T C -0.569 174.072 174.700 -0.098 0.000 0.992 149 T CA -0.472 61.582 62.100 -0.078 0.000 0.957 149 T CB 2.169 71.019 68.868 -0.031 0.000 0.942 149 T HN -0.057 nan 8.240 nan 0.000 0.439 150 D N 2.140 122.494 120.400 -0.077 0.000 2.493 150 D HA 0.287 4.927 4.640 0.000 0.000 0.240 150 D C 1.052 177.196 176.300 -0.259 0.000 1.142 150 D CA 0.021 53.950 54.000 -0.118 0.000 0.872 150 D CB 0.743 41.503 40.800 -0.066 0.000 1.173 150 D HN 0.599 nan 8.370 nan 0.000 0.467 151 A N 3.277 125.799 122.820 -0.496 0.000 2.167 151 A HA -0.006 4.314 4.320 0.000 0.000 0.214 151 A C 1.222 178.343 177.584 -0.772 0.000 1.151 151 A CA 0.611 52.241 52.037 -0.679 0.000 0.735 151 A CB -0.348 18.130 19.000 -0.869 0.000 0.802 151 A HN 0.590 nan 8.150 nan 0.000 0.467 152 F N -2.815 116.965 119.950 -0.284 0.000 2.343 152 F HA 0.173 4.700 4.527 0.000 0.000 0.286 152 F C 1.903 177.348 175.800 -0.592 0.000 1.057 152 F CA 0.728 58.443 58.000 -0.474 0.000 1.365 152 F CB -0.474 38.151 39.000 -0.625 0.000 1.114 152 F HN 0.216 nan 8.300 nan 0.000 0.545 153 Y N -0.696 119.512 120.300 -0.154 0.000 2.503 153 Y HA 0.377 4.926 4.550 -0.000 0.000 0.277 153 Y C 1.922 177.615 175.900 -0.346 0.000 1.102 153 Y CA 0.424 58.320 58.100 -0.340 0.000 1.261 153 Y CB 0.393 38.424 38.460 -0.715 0.000 1.096 153 Y HN 0.129 nan 8.280 nan 0.000 0.546 154 G N -0.241 108.419 108.800 -0.232 0.000 2.148 154 G HA2 -0.254 3.706 3.960 0.000 0.000 0.203 154 G HA3 -0.254 3.706 3.960 0.000 0.000 0.203 154 G C -0.428 174.486 174.900 0.024 0.000 0.993 154 G CA -0.019 45.029 45.100 -0.088 0.000 0.661 154 G HN 0.351 nan 8.290 nan 0.000 0.518 155 Y N -0.429 119.935 120.300 0.106 0.000 2.587 155 Y HA 0.839 5.389 4.550 -0.000 0.000 0.337 155 Y C 0.362 176.308 175.900 0.076 0.000 1.065 155 Y CA -2.847 55.314 58.100 0.100 0.000 1.126 155 Y CB 0.522 39.036 38.460 0.089 0.000 1.279 155 Y HN 0.236 nan 8.280 nan 0.000 0.489 156 H N 2.757 121.968 119.070 0.234 0.000 2.679 156 H HA 0.121 4.678 4.556 0.000 0.000 0.369 156 H C 1.012 176.303 175.328 -0.062 0.000 1.178 156 H CA 0.104 56.200 56.048 0.079 0.000 1.419 156 H CB 1.173 30.997 29.762 0.104 0.000 1.458 156 H HN 0.853 nan 8.280 nan 0.000 0.605 157 M N 2.752 122.189 119.600 -0.273 0.000 2.149 157 M HA -0.108 4.372 4.480 0.000 0.000 0.261 157 M C 2.225 178.207 176.300 -0.531 0.000 1.064 157 M CA 1.463 56.673 55.300 -0.150 0.000 1.102 157 M CB -1.361 31.281 32.600 0.071 0.000 1.369 157 M HN 0.775 nan 8.290 nan 0.000 0.408 158 G N -0.735 107.590 108.800 -0.792 0.000 2.586 158 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 158 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 158 G C 1.422 175.642 174.900 -1.134 0.000 1.128 158 G CA 1.167 45.248 45.100 -1.699 0.000 0.774 158 G HN 0.434 nan 8.290 nan 0.000 0.543 159 T N 0.249 114.371 114.554 -0.720 0.000 3.031 159 T HA -0.046 4.304 4.350 0.000 0.000 0.254 159 T C 2.781 177.222 174.700 -0.430 0.000 1.060 159 T CA 1.406 63.216 62.100 -0.484 0.000 1.135 159 T CB -0.144 68.436 68.868 -0.480 0.000 0.896 159 T HN 0.504 nan 8.240 nan 0.000 0.472 160 T N 0.772 115.148 114.554 -0.296 0.000 2.962 160 T HA 0.120 4.470 4.350 0.000 0.000 0.270 160 T C 2.168 176.710 174.700 -0.262 0.000 1.088 160 T CA 0.914 62.915 62.100 -0.164 0.000 1.127 160 T CB -0.361 68.496 68.868 -0.017 0.000 0.883 160 T HN 0.280 nan 8.240 nan 0.000 0.493 161 A N 1.460 123.977 122.820 -0.504 0.000 1.970 161 A HA 0.041 4.361 4.320 0.000 0.000 0.216 161 A C 2.444 179.868 177.584 -0.266 0.000 1.170 161 A CA 0.843 52.590 52.037 -0.484 0.000 0.645 161 A CB -0.353 18.058 19.000 -0.980 0.000 0.816 161 A HN 0.382 nan 8.150 nan 0.000 0.447 162 E N 0.656 120.699 120.200 -0.262 0.000 2.150 162 E HA -0.126 4.224 4.350 0.000 0.000 0.193 162 E C 1.488 178.023 176.600 -0.110 0.000 0.985 162 E CA 0.777 57.089 56.400 -0.146 0.000 0.814 162 E CB -0.307 29.306 29.700 -0.145 0.000 0.752 162 E HN 0.549 nan 8.360 nan 0.000 0.466 163 N N 0.359 118.979 118.700 -0.133 0.000 2.142 163 N HA -0.105 4.635 4.740 0.000 0.000 0.186 163 N C 1.949 177.465 175.510 0.009 0.000 1.023 163 N CA 0.747 53.753 53.050 -0.073 0.000 0.852 163 N CB -0.255 38.187 38.487 -0.075 0.000 0.998 163 N HN 0.010 nan 8.380 nan 0.000 0.424 164 V N 1.288 121.212 119.914 0.016 0.000 2.809 164 V HA -0.044 4.076 4.120 0.000 0.000 0.256 164 V C 2.243 178.435 176.094 0.162 0.000 1.080 164 V CA 1.359 63.733 62.300 0.124 0.000 1.102 164 V CB -0.744 31.074 31.823 -0.009 0.000 0.705 164 V HN 0.256 nan 8.190 nan 0.000 0.475 165 A N -0.345 122.507 122.820 0.054 0.000 1.968 165 A HA -0.138 4.182 4.320 0.000 0.000 0.217 165 A C 2.295 179.921 177.584 0.071 0.000 1.169 165 A CA 1.393 53.465 52.037 0.059 0.000 0.638 165 A CB -0.258 18.750 19.000 0.013 0.000 0.812 165 A HN 0.499 nan 8.150 nan 0.000 0.446 166 K N -0.975 119.451 120.400 0.044 0.000 2.167 166 K HA -0.032 4.288 4.320 0.000 0.000 0.203 166 K C 2.221 178.827 176.600 0.010 0.000 1.052 166 K CA 1.211 57.508 56.287 0.016 0.000 0.956 166 K CB -0.043 32.450 32.500 -0.013 0.000 0.735 166 K HN 0.541 nan 8.250 nan 0.000 0.451 167 Q N -1.181 118.642 119.800 0.037 0.000 2.163 167 Q HA -0.075 4.265 4.340 0.000 0.000 0.198 167 Q C 0.538 176.414 176.000 -0.206 0.000 0.954 167 Q CA 0.949 56.705 55.803 -0.079 0.000 0.851 167 Q CB 0.303 29.006 28.738 -0.058 0.000 0.928 167 Q HN 0.330 nan 8.270 nan 0.000 0.459 168 W N 1.047 122.325 121.300 -0.038 0.000 3.223 168 W HA 0.212 4.872 4.660 -0.000 0.000 0.389 168 W C -0.339 176.163 176.519 -0.029 0.000 1.118 168 W CA -0.262 57.062 57.345 -0.035 0.000 1.902 168 W CB 0.213 29.649 29.460 -0.040 0.000 1.094 168 W HN 0.072 nan 8.180 nan 0.000 0.666 169 Q N 0.331 120.201 119.800 0.116 0.000 2.434 169 Q HA -0.230 4.110 4.340 0.000 0.000 0.299 169 Q C -0.389 175.656 176.000 0.075 0.000 1.286 169 Q CA 0.489 56.329 55.803 0.061 0.000 0.872 169 Q CB -2.428 26.323 28.738 0.022 0.000 1.193 169 Q HN 0.408 nan 8.270 nan 0.000 0.466 170 L N 1.303 122.579 121.223 0.087 0.000 2.278 170 L HA 0.253 4.593 4.340 0.000 0.000 0.287 170 L C 1.068 177.966 176.870 0.048 0.000 1.072 170 L CA -0.387 54.493 54.840 0.066 0.000 0.819 170 L CB 0.877 42.969 42.059 0.054 0.000 1.176 170 L HN 0.201 nan 8.230 nan 0.000 0.435 171 S N 1.956 117.682 115.700 0.044 0.000 2.600 171 S HA 0.151 4.621 4.470 0.000 0.000 0.265 171 S C 0.957 175.583 174.600 0.042 0.000 1.325 171 S CA -0.683 57.540 58.200 0.038 0.000 1.002 171 S CB 1.426 64.647 63.200 0.036 0.000 0.921 171 S HN 0.695 nan 8.310 nan 0.000 0.554 172 R N 0.825 121.348 120.500 0.039 0.000 2.115 172 R HA -0.089 4.251 4.340 0.000 0.000 0.230 172 R C 1.248 177.578 176.300 0.050 0.000 1.111 172 R CA 1.984 58.110 56.100 0.044 0.000 0.976 172 R CB -0.929 29.393 30.300 0.037 0.000 0.870 172 R HN 0.788 nan 8.270 nan 0.000 0.445 173 D N 0.253 120.680 120.400 0.045 0.000 2.144 173 D HA -0.173 4.467 4.640 0.000 0.000 0.200 173 D C 1.470 177.806 176.300 0.061 0.000 0.978 173 D CA 1.158 55.186 54.000 0.047 0.000 0.833 173 D CB -0.124 40.699 40.800 0.039 0.000 0.961 173 D HN 0.486 nan 8.370 nan 0.000 0.470 174 E N 0.719 120.957 120.200 0.063 0.000 2.150 174 E HA -0.158 4.192 4.350 0.000 0.000 0.193 174 E C 1.826 178.487 176.600 0.102 0.000 0.985 174 E CA 0.635 57.082 56.400 0.077 0.000 0.814 174 E CB 0.194 29.933 29.700 0.065 0.000 0.752 174 E HN 0.339 nan 8.360 nan 0.000 0.466 175 Q N 0.135 119.989 119.800 0.089 0.000 2.172 175 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 175 Q C 1.613 177.708 176.000 0.159 0.000 0.964 175 Q CA 1.295 57.164 55.803 0.111 0.000 0.855 175 Q CB 0.147 28.935 28.738 0.084 0.000 0.918 175 Q HN 0.236 nan 8.270 nan 0.000 0.444 176 D N 0.705 121.175 120.400 0.117 0.000 2.178 176 D HA -0.112 4.528 4.640 0.000 0.000 0.202 176 D C 1.719 178.080 176.300 0.102 0.000 0.974 176 D CA 1.190 55.250 54.000 0.100 0.000 0.841 176 D CB -0.190 40.650 40.800 0.067 0.000 0.953 176 D HN 0.245 nan 8.370 nan 0.000 0.478 177 A N 0.431 123.318 122.820 0.111 0.000 1.902 177 A HA -0.161 4.159 4.320 0.000 0.000 0.217 177 A C 2.045 179.701 177.584 0.120 0.000 1.181 177 A CA 0.929 53.024 52.037 0.098 0.000 0.623 177 A CB -0.968 18.090 19.000 0.098 0.000 0.818 177 A HN 0.268 nan 8.150 nan 0.000 0.443 178 F N 0.523 120.492 119.950 0.031 0.000 2.325 178 F HA 0.111 4.637 4.527 -0.000 0.000 0.299 178 F C 2.297 178.114 175.800 0.028 0.000 1.090 178 F CA 0.985 59.005 58.000 0.032 0.000 1.392 178 F CB -0.062 38.962 39.000 0.039 0.000 1.053 178 F HN 0.230 nan 8.300 nan 0.000 0.521 179 A N -0.676 122.250 122.820 0.176 0.000 1.984 179 A HA 0.045 4.365 4.320 0.000 0.000 0.214 179 A C 2.155 179.735 177.584 -0.008 0.000 1.173 179 A CA 1.198 53.296 52.037 0.101 0.000 0.673 179 A CB -1.046 18.044 19.000 0.150 0.000 0.830 179 A HN 0.194 nan 8.150 nan 0.000 0.453 180 V N 0.034 119.944 119.914 -0.007 0.000 2.427 180 V HA -0.197 3.923 4.120 0.000 0.000 0.248 180 V C 2.977 179.026 176.094 -0.075 0.000 1.051 180 V CA 1.803 64.083 62.300 -0.033 0.000 1.048 180 V CB -1.037 30.778 31.823 -0.013 0.000 0.666 180 V HN 0.566 nan 8.190 nan 0.000 0.456 181 A N -0.996 121.757 122.820 -0.112 0.000 1.969 181 A HA -0.176 4.144 4.320 0.000 0.000 0.218 181 A C 2.516 179.982 177.584 -0.196 0.000 1.169 181 A CA 1.963 53.911 52.037 -0.149 0.000 0.635 181 A CB -0.549 18.348 19.000 -0.172 0.000 0.810 181 A HN 0.446 nan 8.150 nan 0.000 0.445 182 S N -1.281 114.259 115.700 -0.267 0.000 2.371 182 S HA -0.130 4.340 4.470 0.000 0.000 0.224 182 S C 2.228 176.764 174.600 -0.107 0.000 1.029 182 S CA 1.180 59.247 58.200 -0.222 0.000 0.978 182 S CB -0.302 62.737 63.200 -0.269 0.000 0.833 182 S HN 0.549 nan 8.310 nan 0.000 0.466 183 Q N 1.728 121.473 119.800 -0.091 0.000 2.002 183 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 183 Q C 2.062 178.013 176.000 -0.081 0.000 0.988 183 Q CA 1.490 57.249 55.803 -0.073 0.000 0.843 183 Q CB -1.024 27.672 28.738 -0.070 0.000 0.908 183 Q HN 0.654 nan 8.270 nan 0.000 0.420 184 N N 0.453 119.102 118.700 -0.085 0.000 2.036 184 N HA -0.173 4.567 4.740 0.000 0.000 0.195 184 N C 1.721 177.181 175.510 -0.083 0.000 1.037 184 N CA 1.015 54.014 53.050 -0.085 0.000 0.855 184 N CB -0.079 38.363 38.487 -0.074 0.000 1.033 184 N HN 0.222 nan 8.380 nan 0.000 0.423 185 K N 0.502 120.855 120.400 -0.079 0.000 2.209 185 K HA -0.063 4.257 4.320 0.000 0.000 0.204 185 K C 1.899 178.479 176.600 -0.035 0.000 1.048 185 K CA 0.965 57.211 56.287 -0.068 0.000 0.940 185 K CB 0.022 32.476 32.500 -0.077 0.000 0.729 185 K HN 0.187 nan 8.250 nan 0.000 0.451 186 A N 0.804 123.628 122.820 0.006 0.000 1.997 186 A HA -0.058 4.262 4.320 0.000 0.000 0.212 186 A C 1.978 179.617 177.584 0.091 0.000 1.178 186 A CA 0.501 52.617 52.037 0.133 0.000 0.698 186 A CB -0.053 19.035 19.000 0.147 0.000 0.842 186 A HN 0.110 nan 8.150 nan 0.000 0.458 187 E N 0.729 120.893 120.200 -0.061 0.000 2.077 187 E HA -0.174 4.176 4.350 0.000 0.000 0.193 187 E C 2.204 178.716 176.600 -0.145 0.000 0.989 187 E CA 1.281 57.551 56.400 -0.216 0.000 0.800 187 E CB -0.273 29.233 29.700 -0.324 0.000 0.746 187 E HN 0.470 nan 8.360 nan 0.000 0.452 188 A N 1.411 124.166 122.820 -0.109 0.000 1.851 188 A HA -0.142 4.178 4.320 0.000 0.000 0.216 188 A C 2.495 180.006 177.584 -0.122 0.000 1.195 188 A CA 2.598 54.575 52.037 -0.101 0.000 0.622 188 A CB -1.046 17.898 19.000 -0.093 0.000 0.831 188 A HN 0.348 nan 8.150 nan 0.000 0.444 189 A N -0.925 121.790 122.820 -0.174 0.000 1.873 189 A HA -0.300 4.020 4.320 0.000 0.000 0.218 189 A C 2.241 179.629 177.584 -0.327 0.000 1.193 189 A CA 2.254 54.060 52.037 -0.384 0.000 0.629 189 A CB -0.829 17.718 19.000 -0.755 0.000 0.826 189 A HN 0.701 nan 8.150 nan 0.000 0.447 190 Q N -0.395 119.369 119.800 -0.061 0.000 1.985 190 Q HA -0.247 4.093 4.340 0.000 0.000 0.207 190 Q C 2.118 178.159 176.000 0.068 0.000 0.996 190 Q CA 2.243 58.146 55.803 0.166 0.000 0.851 190 Q CB -0.196 28.712 28.738 0.283 0.000 0.921 190 Q HN 0.667 nan 8.270 nan 0.000 0.418 191 K N 0.099 120.528 120.400 0.049 0.000 2.074 191 K HA -0.173 4.147 4.320 0.000 0.000 0.209 191 K C 1.509 178.106 176.600 -0.005 0.000 1.048 191 K CA 1.481 57.793 56.287 0.041 0.000 0.926 191 K CB -0.078 32.444 32.500 0.035 0.000 0.713 191 K HN 0.359 nan 8.250 nan 0.000 0.444 192 D N -0.722 119.647 120.400 -0.052 0.000 2.363 192 D HA -0.009 4.631 4.640 0.000 0.000 0.226 192 D C 1.055 177.309 176.300 -0.076 0.000 1.020 192 D CA 0.965 54.924 54.000 -0.069 0.000 0.892 192 D CB 0.434 41.176 40.800 -0.097 0.000 0.900 192 D HN 0.461 nan 8.370 nan 0.000 0.531 193 G N 1.438 110.195 108.800 -0.071 0.000 2.143 193 G HA2 -0.358 3.602 3.960 0.000 0.000 0.249 193 G HA3 -0.358 3.602 3.960 0.000 0.000 0.249 193 G C 1.141 175.985 174.900 -0.093 0.000 0.981 193 G CA 0.058 45.128 45.100 -0.050 0.000 0.665 193 G HN 0.330 nan 8.290 nan 0.000 0.528 194 R N -0.949 119.420 120.500 -0.219 0.000 2.235 194 R HA 0.149 4.489 4.340 0.000 0.000 0.213 194 R C 1.435 177.585 176.300 -0.252 0.000 1.059 194 R CA 1.030 56.963 56.100 -0.279 0.000 0.997 194 R CB -0.185 29.862 30.300 -0.421 0.000 0.884 194 R HN 0.433 nan 8.270 nan 0.000 0.462 195 F N 0.692 120.626 119.950 -0.027 0.000 2.727 195 F HA 0.175 4.702 4.527 0.000 0.000 0.302 195 F C 2.076 177.822 175.800 -0.089 0.000 1.097 195 F CA -0.168 57.802 58.000 -0.051 0.000 1.330 195 F CB -0.107 38.880 39.000 -0.023 0.000 1.084 195 F HN -0.148 nan 8.300 nan 0.000 0.578 196 K N 0.778 121.218 120.400 0.066 0.000 1.985 196 K HA -0.180 4.140 4.320 0.000 0.000 0.210 196 K C 1.593 178.145 176.600 -0.080 0.000 1.047 196 K CA 2.033 58.326 56.287 0.009 0.000 0.932 196 K CB -0.112 32.390 32.500 0.003 0.000 0.716 196 K HN -0.018 nan 8.250 nan 0.000 0.439 197 D N 0.465 120.780 120.400 -0.141 0.000 2.149 197 D HA -0.202 4.438 4.640 0.000 0.000 0.198 197 D C 1.835 177.706 176.300 -0.716 0.000 0.990 197 D CA 1.691 55.512 54.000 -0.297 0.000 0.839 197 D CB -0.080 40.614 40.800 -0.176 0.000 0.948 197 D HN 0.606 nan 8.370 nan 0.000 0.460 198 E N 0.202 119.946 120.200 -0.760 0.000 2.170 198 E HA -0.045 4.305 4.350 0.000 0.000 0.191 198 E C 0.883 177.276 176.600 -0.345 0.000 0.981 198 E CA 0.127 55.986 56.400 -0.901 0.000 0.830 198 E CB 0.038 29.458 29.700 -0.468 0.000 0.775 198 E HN 0.173 nan 8.360 nan 0.000 0.470 199 I N 2.792 123.255 120.570 -0.179 0.000 2.556 199 I HA 0.032 4.202 4.170 0.000 0.000 0.284 199 I C -0.100 175.982 176.117 -0.059 0.000 1.114 199 I CA -0.266 60.990 61.300 -0.073 0.000 1.418 199 I CB 1.452 39.445 38.000 -0.011 0.000 1.394 199 I HN 0.026 nan 8.210 nan 0.000 0.552 200 V N 9.267 129.172 119.914 -0.015 0.000 2.398 200 V HA 0.413 4.533 4.120 0.000 0.000 0.286 200 V C -2.149 173.983 176.094 0.063 0.000 1.026 200 V CA -2.039 60.270 62.300 0.016 0.000 0.868 200 V CB 1.766 33.603 31.823 0.023 0.000 0.982 200 V HN 0.537 nan 8.190 nan 0.000 0.443 201 P HA 0.127 nan 4.420 nan 0.000 0.266 201 P C -1.295 176.102 177.300 0.161 0.000 1.193 201 P CA 0.380 63.543 63.100 0.104 0.000 0.770 201 P CB 0.149 31.883 31.700 0.056 0.000 0.836 202 F N 3.271 123.254 119.950 0.054 0.000 2.520 202 F HA 0.493 5.020 4.527 -0.000 0.000 0.322 202 F C -0.840 175.001 175.800 0.068 0.000 1.103 202 F CA -1.082 56.941 58.000 0.037 0.000 0.926 202 F CB 1.075 40.076 39.000 0.002 0.000 1.154 202 F HN 0.058 nan 8.300 nan 0.000 0.453 203 I N 7.137 127.211 120.570 -0.827 0.000 2.307 203 I HA 0.218 4.388 4.170 0.000 0.000 0.289 203 I C -0.553 175.140 176.117 -0.708 0.000 1.021 203 I CA -0.694 60.289 61.300 -0.528 0.000 1.224 203 I CB 0.994 38.767 38.000 -0.379 0.000 1.376 203 I HN 0.278 nan 8.210 nan 0.000 0.470 204 V N 7.430 127.251 119.914 -0.155 0.000 2.339 204 V HA 0.152 4.272 4.120 0.000 0.000 0.261 204 V C 0.860 176.951 176.094 -0.004 0.000 1.058 204 V CA -0.855 61.495 62.300 0.082 0.000 0.897 204 V CB -0.030 31.960 31.823 0.277 0.000 1.052 204 V HN 0.550 nan 8.190 nan 0.000 0.480 205 K N 4.264 124.639 120.400 -0.040 0.000 2.363 205 K HA 0.256 4.576 4.320 0.000 0.000 0.289 205 K C 0.887 177.491 176.600 0.006 0.000 1.063 205 K CA 0.128 56.395 56.287 -0.033 0.000 0.967 205 K CB 1.248 33.723 32.500 -0.042 0.000 0.987 205 K HN 0.819 nan 8.250 nan 0.000 0.473 206 G N 2.458 111.259 108.800 0.003 0.000 2.928 206 G HA2 0.067 4.027 3.960 0.000 0.000 0.163 206 G HA3 0.067 4.027 3.960 0.000 0.000 0.163 206 G C 0.809 175.712 174.900 0.004 0.000 1.573 206 G CA -0.093 45.013 45.100 0.010 0.000 1.084 206 G HN 0.654 nan 8.290 nan 0.000 0.569 207 R N -1.541 118.961 120.500 0.002 0.000 2.622 207 R HA 0.257 4.597 4.340 0.000 0.000 0.180 207 R C 1.600 177.898 176.300 -0.003 0.000 0.813 207 R CA 0.024 56.123 56.100 -0.000 0.000 1.049 207 R CB 0.036 30.337 30.300 0.002 0.000 1.438 207 R HN 0.324 nan 8.270 nan 0.000 0.636 208 K N 1.397 121.796 120.400 -0.003 0.000 2.444 208 K HA 0.237 4.557 4.320 0.000 0.000 0.193 208 K C 0.026 176.623 176.600 -0.006 0.000 1.024 208 K CA 0.590 56.874 56.287 -0.004 0.000 1.077 208 K CB 1.123 33.621 32.500 -0.004 0.000 0.833 208 K HN 0.377 nan 8.250 nan 0.000 0.517 209 G N 1.143 109.940 108.800 -0.006 0.000 2.405 209 G HA2 0.051 4.011 3.960 0.000 0.000 0.312 209 G HA3 0.051 4.011 3.960 0.000 0.000 0.312 209 G C -1.705 173.189 174.900 -0.009 0.000 1.579 209 G CA -0.832 44.263 45.100 -0.008 0.000 0.933 209 G HN -0.157 nan 8.290 nan 0.000 0.628 210 D N 0.202 120.592 120.400 -0.016 0.000 2.357 210 D HA 0.569 5.209 4.640 0.000 0.000 0.242 210 D C 0.341 176.632 176.300 -0.015 0.000 1.153 210 D CA 0.475 54.461 54.000 -0.024 0.000 0.918 210 D CB 1.462 42.237 40.800 -0.041 0.000 1.181 210 D HN 0.317 nan 8.370 nan 0.000 0.435 211 I N 0.699 121.263 120.570 -0.011 0.000 2.571 211 I HA 0.036 4.206 4.170 0.000 0.000 0.286 211 I C -0.554 175.576 176.117 0.021 0.000 1.134 211 I CA -0.456 60.848 61.300 0.007 0.000 1.052 211 I CB 2.097 40.108 38.000 0.019 0.000 1.237 211 I HN 0.031 nan 8.210 nan 0.000 0.435 212 T N 5.586 120.150 114.554 0.017 0.000 2.738 212 T HA 0.230 4.580 4.350 0.000 0.000 0.294 212 T C 0.105 174.849 174.700 0.073 0.000 0.914 212 T CA -0.252 61.869 62.100 0.034 0.000 1.052 212 T CB 0.505 69.381 68.868 0.013 0.000 0.897 212 T HN 0.163 nan 8.240 nan 0.000 0.522 213 V N 5.519 125.526 119.914 0.156 0.000 2.389 213 V HA 0.222 4.342 4.120 0.000 0.000 0.264 213 V C 0.770 176.965 176.094 0.168 0.000 1.049 213 V CA -0.366 62.032 62.300 0.163 0.000 0.932 213 V CB 0.560 32.544 31.823 0.268 0.000 1.011 213 V HN 0.959 nan 8.190 nan 0.000 0.475 214 D N 3.044 123.500 120.400 0.094 0.000 2.582 214 D HA 0.332 4.972 4.640 0.000 0.000 0.246 214 D C 0.046 176.383 176.300 0.061 0.000 1.334 214 D CA 0.056 54.106 54.000 0.084 0.000 0.805 214 D CB 0.932 41.770 40.800 0.063 0.000 1.087 214 D HN 0.505 nan 8.370 nan 0.000 0.499 215 A N 0.072 122.919 122.820 0.044 0.000 2.386 215 A HA 0.496 4.816 4.320 0.000 0.000 0.311 215 A C -0.873 176.712 177.584 0.002 0.000 1.068 215 A CA -0.729 51.328 52.037 0.035 0.000 0.743 215 A CB 1.278 20.299 19.000 0.036 0.000 1.258 215 A HN -0.039 nan 8.150 nan 0.000 0.429 216 D N 2.099 122.490 120.400 -0.016 0.000 2.348 216 D HA 0.183 4.823 4.640 0.000 0.000 0.259 216 D C 0.701 177.006 176.300 0.009 0.000 1.296 216 D CA 0.367 54.337 54.000 -0.050 0.000 0.931 216 D CB 0.833 41.524 40.800 -0.182 0.000 1.067 216 D HN 0.715 nan 8.370 nan 0.000 0.503 217 E N 1.192 121.394 120.200 0.004 0.000 2.403 217 E HA -0.070 4.280 4.350 0.000 0.000 0.188 217 E C 0.695 177.355 176.600 0.101 0.000 1.056 217 E CA -0.085 56.327 56.400 0.021 0.000 0.892 217 E CB 0.008 29.682 29.700 -0.044 0.000 1.049 217 E HN 0.377 nan 8.360 nan 0.000 0.465 218 Y N 0.879 121.165 120.300 -0.023 0.000 2.449 218 Y HA 0.367 4.916 4.550 -0.000 0.000 0.254 218 Y C 0.109 176.019 175.900 0.017 0.000 1.140 218 Y CA -1.027 57.073 58.100 -0.000 0.000 1.272 218 Y CB 0.557 39.017 38.460 -0.000 0.000 1.114 218 Y HN -0.027 nan 8.280 nan 0.000 0.525 219 I N 3.146 123.728 120.570 0.021 0.000 2.533 219 I HA 0.093 4.263 4.170 0.000 0.000 0.284 219 I C -0.160 175.960 176.117 0.005 0.000 1.109 219 I CA 0.200 61.494 61.300 -0.011 0.000 1.412 219 I CB 0.562 38.596 38.000 0.057 0.000 1.396 219 I HN -0.004 nan 8.210 nan 0.000 0.543 220 R N 5.073 125.536 120.500 -0.062 0.000 2.207 220 R HA 0.396 4.736 4.340 0.000 0.000 0.334 220 R C -0.746 175.573 176.300 0.031 0.000 1.013 220 R CA -0.868 55.218 56.100 -0.024 0.000 0.858 220 R CB 0.446 30.688 30.300 -0.097 0.000 1.094 220 R HN 0.457 nan 8.270 nan 0.000 0.457 221 H N 1.203 120.248 119.070 -0.042 0.000 2.683 221 H HA 0.207 4.763 4.556 0.000 0.000 0.339 221 H C 1.187 176.499 175.328 -0.026 0.000 1.081 221 H CA 1.206 57.239 56.048 -0.025 0.000 1.432 221 H CB 1.215 30.967 29.762 -0.017 0.000 1.462 221 H HN 0.918 nan 8.280 nan 0.000 0.557 222 G N 2.266 111.069 108.800 0.004 0.000 2.272 222 G HA2 -0.151 3.809 3.960 0.000 0.000 0.280 222 G HA3 -0.151 3.809 3.960 0.000 0.000 0.280 222 G C 0.168 175.062 174.900 -0.010 0.000 1.067 222 G CA 0.082 45.182 45.100 0.000 0.000 0.902 222 G HN 0.850 nan 8.290 nan 0.000 0.500 223 A N 0.316 123.119 122.820 -0.029 0.000 2.362 223 A HA 0.830 5.150 4.320 0.000 0.000 0.276 223 A C 0.886 178.457 177.584 -0.022 0.000 1.153 223 A CA 0.922 52.942 52.037 -0.027 0.000 0.813 223 A CB 0.524 19.499 19.000 -0.041 0.000 1.081 223 A HN 1.830 nan 8.150 nan 0.000 0.507 224 T N -0.077 114.469 114.554 -0.013 0.000 2.927 224 T HA 0.453 4.803 4.350 0.000 0.000 0.286 224 T C 0.776 175.476 174.700 -0.001 0.000 1.040 224 T CA -0.479 61.616 62.100 -0.007 0.000 1.010 224 T CB 0.704 69.570 68.868 -0.004 0.000 1.177 224 T HN 0.523 nan 8.240 nan 0.000 0.546 225 L N 0.326 121.551 121.223 0.004 0.000 2.275 225 L HA 0.093 4.433 4.340 0.000 0.000 0.215 225 L C 1.843 178.720 176.870 0.011 0.000 1.119 225 L CA 1.708 56.555 54.840 0.011 0.000 0.790 225 L CB -0.861 41.206 42.059 0.014 0.000 0.919 225 L HN 0.695 nan 8.230 nan 0.000 0.443 226 D N -0.981 119.423 120.400 0.007 0.000 2.091 226 D HA -0.134 4.506 4.640 0.000 0.000 0.199 226 D C 2.216 178.520 176.300 0.006 0.000 0.980 226 D CA 1.704 55.708 54.000 0.006 0.000 0.831 226 D CB 0.029 40.831 40.800 0.004 0.000 0.987 226 D HN 0.506 nan 8.370 nan 0.000 0.460 227 S N 0.313 116.015 115.700 0.003 0.000 2.442 227 S HA -0.164 4.306 4.470 0.000 0.000 0.236 227 S C 1.954 176.556 174.600 0.005 0.000 1.007 227 S CA 0.703 58.903 58.200 0.001 0.000 0.965 227 S CB -0.133 63.065 63.200 -0.003 0.000 0.773 227 S HN 0.037 nan 8.310 nan 0.000 0.504 228 M N 2.444 122.049 119.600 0.009 0.000 2.123 228 M HA 0.290 4.770 4.480 0.000 0.000 0.263 228 M C 2.031 178.344 176.300 0.022 0.000 1.069 228 M CA 1.588 56.899 55.300 0.018 0.000 1.133 228 M CB -0.703 31.911 32.600 0.024 0.000 1.356 228 M HN 0.408 nan 8.290 nan 0.000 0.415 229 A N -1.331 121.500 122.820 0.019 0.000 2.278 229 A HA 0.095 4.415 4.320 0.000 0.000 0.212 229 A C 1.399 178.991 177.584 0.013 0.000 1.213 229 A CA 0.312 52.361 52.037 0.019 0.000 0.840 229 A CB -0.511 18.500 19.000 0.019 0.000 0.866 229 A HN 0.496 nan 8.150 nan 0.000 0.489 230 K N -0.151 120.255 120.400 0.010 0.000 2.455 230 K HA 0.378 4.698 4.320 0.000 0.000 0.206 230 K C -0.483 176.119 176.600 0.003 0.000 1.027 230 K CA -0.090 56.200 56.287 0.005 0.000 1.113 230 K CB 0.429 32.931 32.500 0.003 0.000 0.850 230 K HN 0.352 nan 8.250 nan 0.000 0.503 231 L N 1.367 122.593 121.223 0.005 0.000 2.334 231 L HA 0.370 4.710 4.340 0.000 0.000 0.277 231 L C 0.152 177.019 176.870 -0.006 0.000 1.075 231 L CA -0.751 54.089 54.840 -0.001 0.000 0.804 231 L CB 1.233 43.295 42.059 0.006 0.000 1.174 231 L HN 0.032 nan 8.230 nan 0.000 0.438 232 R N 2.610 123.098 120.500 -0.020 0.000 2.357 232 R HA 0.292 4.632 4.340 0.000 0.000 0.296 232 R C -2.254 174.017 176.300 -0.048 0.000 1.052 232 R CA -1.566 54.517 56.100 -0.029 0.000 0.988 232 R CB 0.519 30.797 30.300 -0.036 0.000 1.025 232 R HN 0.325 nan 8.270 nan 0.000 0.469 233 P HA -0.074 nan 4.420 nan 0.000 0.261 233 P C -0.377 176.842 177.300 -0.135 0.000 1.183 233 P CA 0.416 63.489 63.100 -0.045 0.000 0.761 233 P CB 0.875 32.569 31.700 -0.009 0.000 0.785 234 A N 2.115 124.768 122.820 -0.279 0.000 2.218 234 A HA 0.114 4.434 4.320 0.000 0.000 0.209 234 A C 0.751 177.801 177.584 -0.891 0.000 1.168 234 A CA 0.904 52.548 52.037 -0.655 0.000 0.804 234 A CB -0.672 17.747 19.000 -0.969 0.000 0.834 234 A HN 0.504 nan 8.150 nan 0.000 0.482 235 F N -1.731 118.198 119.950 -0.036 0.000 2.557 235 F HA 0.279 4.807 4.527 0.000 0.000 0.300 235 F C 0.645 176.413 175.800 -0.053 0.000 0.867 235 F CA -0.748 57.220 58.000 -0.053 0.000 1.085 235 F CB 0.236 39.197 39.000 -0.065 0.000 0.907 235 F HN 0.003 nan 8.300 nan 0.000 0.700 236 D N 0.123 120.591 120.400 0.113 0.000 2.384 236 D HA 0.268 4.908 4.640 0.000 0.000 0.250 236 D C 0.381 176.688 176.300 0.011 0.000 1.029 236 D CA -0.047 53.977 54.000 0.039 0.000 0.990 236 D CB 2.405 43.217 40.800 0.020 0.000 1.175 236 D HN -0.190 nan 8.370 nan 0.000 0.532 237 K N -0.236 120.166 120.400 0.003 0.000 2.276 237 K HA 0.011 4.331 4.320 0.000 0.000 0.198 237 K C 0.986 177.584 176.600 -0.002 0.000 1.052 237 K CA 0.538 56.822 56.287 -0.004 0.000 0.984 237 K CB 0.283 32.781 32.500 -0.003 0.000 0.836 237 K HN 0.410 nan 8.250 nan 0.000 0.490 238 E N -0.046 120.154 120.200 -0.000 0.000 2.411 238 E HA 0.175 4.525 4.350 0.000 0.000 0.204 238 E C 0.254 176.857 176.600 0.004 0.000 1.059 238 E CA -0.353 56.048 56.400 0.001 0.000 1.112 238 E CB 0.284 29.982 29.700 -0.002 0.000 1.168 238 E HN 0.096 nan 8.360 nan 0.000 0.445 239 G N 0.230 109.037 108.800 0.010 0.000 2.531 239 G HA2 0.262 4.222 3.960 0.000 0.000 0.313 239 G HA3 0.262 4.222 3.960 0.000 0.000 0.313 239 G C 0.225 175.142 174.900 0.029 0.000 1.238 239 G CA -0.032 45.081 45.100 0.021 0.000 0.994 239 G HN 0.129 nan 8.290 nan 0.000 0.493 240 T N -1.962 112.617 114.554 0.042 0.000 3.170 240 T HA 0.337 4.687 4.350 0.000 0.000 0.288 240 T C -0.168 174.581 174.700 0.082 0.000 0.992 240 T CA -0.144 61.986 62.100 0.050 0.000 0.909 240 T CB -0.038 68.853 68.868 0.040 0.000 1.133 240 T HN 0.242 nan 8.240 nan 0.000 0.530 241 V N 2.922 122.909 119.914 0.121 0.000 2.472 241 V HA 0.771 4.891 4.120 0.000 0.000 0.290 241 V C 0.525 176.735 176.094 0.193 0.000 1.037 241 V CA -0.282 62.146 62.300 0.213 0.000 0.908 241 V CB 1.551 33.556 31.823 0.303 0.000 0.985 241 V HN 0.703 nan 8.190 nan 0.000 0.454 242 T N 0.988 115.658 114.554 0.194 0.000 2.838 242 T HA 0.664 5.014 4.350 0.000 0.000 0.292 242 T C 0.954 175.728 174.700 0.123 0.000 1.113 242 T CA 0.038 62.191 62.100 0.087 0.000 1.008 242 T CB 1.875 70.778 68.868 0.057 0.000 1.259 242 T HN 0.706 nan 8.240 nan 0.000 0.520 243 A N 0.326 123.172 122.820 0.043 0.000 1.978 243 A HA 0.199 4.519 4.320 0.000 0.000 0.220 243 A C 2.220 179.865 177.584 0.101 0.000 1.170 243 A CA 2.066 54.145 52.037 0.072 0.000 0.636 243 A CB -1.507 17.511 19.000 0.030 0.000 0.810 243 A HN 1.219 nan 8.150 nan 0.000 0.448 244 G N -0.027 108.819 108.800 0.078 0.000 2.603 244 G HA2 -0.047 3.913 3.960 0.000 0.000 0.214 244 G HA3 -0.047 3.913 3.960 0.000 0.000 0.214 244 G C 0.880 175.837 174.900 0.095 0.000 1.140 244 G CA 0.855 45.994 45.100 0.064 0.000 0.800 244 G HN 0.767 nan 8.290 nan 0.000 0.533 245 N N -0.090 118.690 118.700 0.134 0.000 2.273 245 N HA 0.508 5.248 4.740 0.000 0.000 0.231 245 N C 0.132 175.772 175.510 0.216 0.000 1.134 245 N CA 0.126 53.281 53.050 0.174 0.000 0.856 245 N CB 0.656 39.245 38.487 0.170 0.000 1.068 245 N HN 0.236 nan 8.380 nan 0.000 0.510 246 A N -1.027 121.907 122.820 0.191 0.000 2.386 246 A HA 0.745 5.065 4.320 0.000 0.000 0.308 246 A C -0.042 177.530 177.584 -0.020 0.000 1.128 246 A CA -0.711 51.362 52.037 0.060 0.000 0.789 246 A CB 1.264 20.419 19.000 0.257 0.000 1.325 246 A HN 0.168 nan 8.150 nan 0.000 0.437 247 S N -1.094 114.471 115.700 -0.224 0.000 2.626 247 S HA 0.575 5.045 4.470 0.000 0.000 0.257 247 S C 0.708 175.320 174.600 0.019 0.000 1.288 247 S CA 0.283 58.438 58.200 -0.076 0.000 0.980 247 S CB 0.555 63.612 63.200 -0.238 0.000 0.975 247 S HN 1.336 nan 8.310 nan 0.000 0.577 248 G N -0.112 108.671 108.800 -0.028 0.000 2.552 248 G HA2 0.590 4.550 3.960 0.000 0.000 0.318 248 G HA3 0.590 4.550 3.960 0.000 0.000 0.318 248 G C -1.286 173.454 174.900 -0.267 0.000 1.240 248 G CA -0.877 44.071 45.100 -0.253 0.000 1.002 248 G HN 0.689 nan 8.290 nan 0.000 0.493 249 L N 0.786 121.821 121.223 -0.313 0.000 2.276 249 L HA 0.428 4.768 4.340 0.000 0.000 0.286 249 L C -0.279 176.444 176.870 -0.245 0.000 1.061 249 L CA -0.504 54.133 54.840 -0.338 0.000 0.807 249 L CB 0.914 42.550 42.059 -0.704 0.000 1.177 249 L HN 0.495 nan 8.230 nan 0.000 0.429 250 N N 1.007 119.619 118.700 -0.147 0.000 2.732 250 N HA 0.507 5.247 4.740 0.000 0.000 0.259 250 N C -1.771 173.751 175.510 0.019 0.000 1.402 250 N CA -0.937 52.067 53.050 -0.077 0.000 0.829 250 N CB 1.787 40.168 38.487 -0.177 0.000 1.495 250 N HN 0.427 nan 8.380 nan 0.000 0.511 251 D N -0.646 119.805 120.400 0.084 0.000 2.423 251 D HA 0.791 5.431 4.640 0.000 0.000 0.235 251 D C 0.029 176.395 176.300 0.110 0.000 1.011 251 D CA -0.381 53.689 54.000 0.117 0.000 0.963 251 D CB 1.908 42.851 40.800 0.237 0.000 1.349 251 D HN 0.694 nan 8.370 nan 0.000 0.508 252 G N -1.229 107.533 108.800 -0.063 0.000 2.353 252 G HA2 0.567 4.527 3.960 0.000 0.000 0.308 252 G HA3 0.567 4.527 3.960 0.000 0.000 0.308 252 G C -1.925 172.860 174.900 -0.192 0.000 1.418 252 G CA -0.188 44.821 45.100 -0.151 0.000 0.966 252 G HN 0.679 nan 8.290 nan 0.000 0.638 253 A N -0.900 121.799 122.820 -0.202 0.000 2.569 253 A HA 1.224 5.544 4.320 0.000 0.000 0.290 253 A C -0.153 177.369 177.584 -0.104 0.000 1.136 253 A CA 0.115 52.058 52.037 -0.157 0.000 0.710 253 A CB 1.574 20.460 19.000 -0.189 0.000 1.303 253 A HN 2.737 nan 8.150 nan 0.000 0.413 254 A N -0.747 122.027 122.820 -0.078 0.000 2.582 254 A HA 0.956 5.276 4.320 0.000 0.000 0.297 254 A C -0.588 176.974 177.584 -0.038 0.000 1.059 254 A CA 0.273 52.285 52.037 -0.042 0.000 0.705 254 A CB 0.671 19.655 19.000 -0.028 0.000 1.279 254 A HN 2.727 nan 8.150 nan 0.000 0.404 255 A N 0.013 122.826 122.820 -0.012 0.000 2.581 255 A HA 1.083 5.403 4.320 0.000 0.000 0.290 255 A C -0.588 177.002 177.584 0.010 0.000 1.119 255 A CA -0.016 52.010 52.037 -0.019 0.000 0.670 255 A CB 0.702 19.681 19.000 -0.035 0.000 1.280 255 A HN 2.711 nan 8.150 nan 0.000 0.425 256 A N -0.329 122.485 122.820 -0.011 0.000 2.498 256 A HA 0.756 5.076 4.320 0.000 0.000 0.298 256 A C -1.479 176.094 177.584 -0.018 0.000 1.075 256 A CA -0.359 51.675 52.037 -0.004 0.000 0.714 256 A CB 1.331 20.320 19.000 -0.018 0.000 1.299 256 A HN 1.714 nan 8.150 nan 0.000 0.407 257 L N 2.828 124.045 121.223 -0.010 0.000 2.294 257 L HA 0.615 4.955 4.340 0.000 0.000 0.283 257 L C -1.413 175.445 176.870 -0.020 0.000 1.015 257 L CA -0.651 54.181 54.840 -0.014 0.000 0.831 257 L CB 0.522 42.580 42.059 -0.002 0.000 1.217 257 L HN 0.678 nan 8.230 nan 0.000 0.420 258 L N 6.427 127.634 121.223 -0.026 0.000 2.334 258 L HA 0.684 5.024 4.340 0.000 0.000 0.275 258 L C 0.027 176.887 176.870 -0.016 0.000 1.036 258 L CA -0.578 54.247 54.840 -0.025 0.000 0.807 258 L CB 1.743 43.780 42.059 -0.037 0.000 1.231 258 L HN 0.766 nan 8.230 nan 0.000 0.438 259 M N 0.243 119.836 119.600 -0.012 0.000 3.147 259 M HA 0.438 4.918 4.480 0.000 0.000 0.276 259 M C -0.854 175.444 176.300 -0.002 0.000 1.211 259 M CA -0.786 54.511 55.300 -0.005 0.000 0.820 259 M CB 1.977 34.575 32.600 -0.003 0.000 1.621 259 M HN 0.452 nan 8.290 nan 0.000 0.507 260 S N -0.398 115.303 115.700 0.002 0.000 2.632 260 S HA 0.263 4.733 4.470 0.000 0.000 0.267 260 S C 0.622 175.225 174.600 0.005 0.000 1.276 260 S CA 0.445 58.648 58.200 0.005 0.000 0.998 260 S CB 1.582 64.786 63.200 0.007 0.000 0.953 260 S HN 0.949 nan 8.310 nan 0.000 0.547 261 E N 1.546 121.751 120.200 0.008 0.000 2.051 261 E HA -0.105 4.245 4.350 0.000 0.000 0.192 261 E C 2.147 178.752 176.600 0.007 0.000 0.991 261 E CA 1.334 57.739 56.400 0.008 0.000 0.799 261 E CB -0.722 28.986 29.700 0.013 0.000 0.748 261 E HN 0.849 nan 8.360 nan 0.000 0.449 262 A N 0.621 123.446 122.820 0.008 0.000 1.978 262 A HA -0.258 4.062 4.320 0.000 0.000 0.220 262 A C 2.043 179.631 177.584 0.006 0.000 1.170 262 A CA 1.889 53.931 52.037 0.008 0.000 0.636 262 A CB -0.625 18.380 19.000 0.008 0.000 0.810 262 A HN 0.418 nan 8.150 nan 0.000 0.448 263 E N -0.119 120.084 120.200 0.006 0.000 2.072 263 E HA -0.010 4.340 4.350 0.000 0.000 0.191 263 E C 2.039 178.641 176.600 0.004 0.000 0.985 263 E CA 1.258 57.660 56.400 0.005 0.000 0.801 263 E CB -0.332 29.371 29.700 0.004 0.000 0.750 263 E HN 0.496 nan 8.360 nan 0.000 0.452 264 A N -0.004 122.817 122.820 0.003 0.000 1.930 264 A HA -0.148 4.172 4.320 0.000 0.000 0.217 264 A C 2.356 179.941 177.584 0.002 0.000 1.175 264 A CA 1.703 53.741 52.037 0.001 0.000 0.627 264 A CB -0.891 18.108 19.000 -0.001 0.000 0.815 264 A HN 0.318 nan 8.150 nan 0.000 0.443 265 S N -0.691 115.011 115.700 0.003 0.000 2.399 265 S HA -0.148 4.322 4.470 0.000 0.000 0.231 265 S C 2.113 176.716 174.600 0.004 0.000 1.022 265 S CA 1.261 59.464 58.200 0.004 0.000 0.983 265 S CB -0.344 62.859 63.200 0.005 0.000 0.803 265 S HN 0.616 nan 8.310 nan 0.000 0.480 266 R N 0.073 120.576 120.500 0.005 0.000 2.115 266 R HA 0.138 4.478 4.340 0.000 0.000 0.226 266 R C 1.883 178.186 176.300 0.005 0.000 1.100 266 R CA 0.929 57.032 56.100 0.005 0.000 0.980 266 R CB -0.101 30.202 30.300 0.005 0.000 0.875 266 R HN 0.337 nan 8.270 nan 0.000 0.445 267 R N -0.285 120.218 120.500 0.004 0.000 2.359 267 R HA 0.126 4.466 4.340 0.000 0.000 0.231 267 R C 0.641 176.944 176.300 0.005 0.000 0.913 267 R CA 0.407 56.510 56.100 0.005 0.000 1.075 267 R CB 0.757 31.059 30.300 0.004 0.000 1.087 267 R HN 0.259 nan 8.270 nan 0.000 0.515 268 G N 1.870 110.672 108.800 0.004 0.000 2.283 268 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 268 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 268 G C 0.058 174.961 174.900 0.004 0.000 1.029 268 G CA 0.095 45.197 45.100 0.004 0.000 0.840 268 G HN 0.309 nan 8.290 nan 0.000 0.505 269 I N 0.415 120.986 120.570 0.003 0.000 2.304 269 I HA 0.181 4.351 4.170 0.000 0.000 0.291 269 I C 0.821 176.936 176.117 -0.003 0.000 1.018 269 I CA -0.412 60.888 61.300 0.001 0.000 1.260 269 I CB 1.477 39.477 38.000 -0.000 0.000 1.390 269 I HN 0.113 nan 8.210 nan 0.000 0.475 270 Q N 8.404 128.202 119.800 -0.005 0.000 2.324 270 Q HA 0.279 4.619 4.340 0.000 0.000 0.257 270 Q C -2.261 173.726 176.000 -0.022 0.000 1.080 270 Q CA -1.548 54.249 55.803 -0.010 0.000 0.907 270 Q CB 0.916 29.648 28.738 -0.009 0.000 1.274 270 Q HN 0.349 nan 8.270 nan 0.000 0.434 271 P HA 0.036 nan 4.420 nan 0.000 0.274 271 P C 0.487 177.748 177.300 -0.066 0.000 1.246 271 P CA -0.589 62.487 63.100 -0.039 0.000 0.795 271 P CB 0.799 32.485 31.700 -0.025 0.000 1.006 272 L N -0.255 120.907 121.223 -0.102 0.000 2.313 272 L HA 0.242 4.582 4.340 0.000 0.000 0.214 272 L C 1.169 177.980 176.870 -0.098 0.000 1.119 272 L CA 1.443 56.189 54.840 -0.157 0.000 0.809 272 L CB -1.553 40.355 42.059 -0.250 0.000 0.933 272 L HN 0.704 nan 8.230 nan 0.000 0.449 273 G N -0.724 108.044 108.800 -0.054 0.000 2.361 273 G HA2 0.227 4.187 3.960 0.000 0.000 0.299 273 G HA3 0.227 4.187 3.960 0.000 0.000 0.299 273 G C -1.299 173.602 174.900 0.003 0.000 1.544 273 G CA -0.869 44.223 45.100 -0.014 0.000 0.860 273 G HN -0.035 nan 8.290 nan 0.000 0.610 274 R N 0.848 121.366 120.500 0.030 0.000 2.407 274 R HA 0.612 4.952 4.340 0.000 0.000 0.303 274 R C -0.286 176.038 176.300 0.040 0.000 0.981 274 R CA -0.844 55.275 56.100 0.033 0.000 0.905 274 R CB 0.825 31.152 30.300 0.045 0.000 1.099 274 R HN 0.438 nan 8.270 nan 0.000 0.459 275 I N 6.235 126.820 120.570 0.024 0.000 2.363 275 I HA 0.009 4.179 4.170 0.000 0.000 0.292 275 I C 1.582 177.707 176.117 0.012 0.000 1.075 275 I CA -0.329 60.985 61.300 0.023 0.000 1.333 275 I CB 1.427 39.438 38.000 0.018 0.000 1.415 275 I HN 0.598 nan 8.210 nan 0.000 0.502 276 V N 2.879 122.774 119.914 -0.032 0.000 2.685 276 V HA 0.148 4.268 4.120 0.000 0.000 0.244 276 V C 0.787 176.803 176.094 -0.130 0.000 1.054 276 V CA 1.161 63.401 62.300 -0.101 0.000 1.076 276 V CB 0.205 31.904 31.823 -0.206 0.000 0.725 276 V HN 0.780 nan 8.190 nan 0.000 0.467 277 S N -0.548 115.077 115.700 -0.126 0.000 2.625 277 S HA 0.722 5.192 4.470 0.000 0.000 0.271 277 S C -1.331 173.335 174.600 0.109 0.000 1.161 277 S CA -0.194 57.967 58.200 -0.065 0.000 0.820 277 S CB 1.988 65.050 63.200 -0.230 0.000 1.137 277 S HN 1.394 nan 8.310 nan 0.000 0.470 278 W N -0.020 121.232 121.300 -0.080 0.000 3.005 278 W HA 0.817 5.477 4.660 -0.000 0.000 0.343 278 W C -1.875 174.627 176.519 -0.027 0.000 1.243 278 W CA -0.821 56.499 57.345 -0.043 0.000 1.186 278 W CB 0.887 30.333 29.460 -0.024 0.000 1.453 278 W HN 1.466 nan 8.180 nan 0.000 0.575 279 A N 1.123 123.781 122.820 -0.270 0.000 2.604 279 A HA 0.677 4.997 4.320 0.000 0.000 0.295 279 A C -1.599 175.911 177.584 -0.124 0.000 1.067 279 A CA -0.363 51.306 52.037 -0.614 0.000 0.683 279 A CB 1.614 20.401 19.000 -0.356 0.000 1.281 279 A HN 0.846 nan 8.150 nan 0.000 0.407 280 T N 0.214 114.678 114.554 -0.150 0.000 2.893 280 T HA 0.675 5.025 4.350 0.000 0.000 0.293 280 T C -1.362 173.336 174.700 -0.004 0.000 1.027 280 T CA -0.298 61.841 62.100 0.065 0.000 0.988 280 T CB 1.154 70.168 68.868 0.244 0.000 1.043 280 T HN 1.173 nan 8.240 nan 0.000 0.461 281 V N 2.559 122.485 119.914 0.019 0.000 3.040 281 V HA 0.876 4.996 4.120 0.000 0.000 0.312 281 V C 0.718 176.826 176.094 0.023 0.000 1.115 281 V CA -0.817 61.486 62.300 0.004 0.000 0.998 281 V CB 2.293 34.111 31.823 -0.010 0.000 1.042 281 V HN 1.085 nan 8.190 nan 0.000 0.433 282 G N 0.643 109.451 108.800 0.013 0.000 2.417 282 G HA2 0.755 4.715 3.960 0.000 0.000 0.334 282 G HA3 0.755 4.715 3.960 0.000 0.000 0.334 282 G C -0.800 174.105 174.900 0.010 0.000 1.150 282 G CA -0.340 44.769 45.100 0.014 0.000 0.923 282 G HN 1.121 nan 8.290 nan 0.000 0.485 283 V N -1.534 118.389 119.914 0.014 0.000 3.165 283 V HA 0.587 4.707 4.120 0.000 0.000 0.309 283 V C -0.552 175.549 176.094 0.012 0.000 1.267 283 V CA -1.345 60.965 62.300 0.017 0.000 1.067 283 V CB 1.673 33.516 31.823 0.034 0.000 1.082 283 V HN 0.571 nan 8.190 nan 0.000 0.451 284 D N 1.833 122.246 120.400 0.022 0.000 2.520 284 D HA 0.159 4.799 4.640 0.000 0.000 0.243 284 D C -1.612 174.723 176.300 0.057 0.000 1.160 284 D CA -1.019 52.999 54.000 0.030 0.000 0.877 284 D CB 1.714 42.542 40.800 0.048 0.000 1.150 284 D HN 0.387 nan 8.370 nan 0.000 0.494 285 P HA -0.164 nan 4.420 nan 0.000 0.218 285 P C 1.044 178.468 177.300 0.207 0.000 1.146 285 P CA 1.357 64.528 63.100 0.119 0.000 0.813 285 P CB 0.240 31.983 31.700 0.071 0.000 0.778 286 K N -0.501 120.033 120.400 0.222 0.000 2.097 286 K HA -0.040 4.280 4.320 0.000 0.000 0.206 286 K C 0.823 177.500 176.600 0.128 0.000 1.049 286 K CA 1.343 57.752 56.287 0.204 0.000 0.933 286 K CB -0.332 32.223 32.500 0.091 0.000 0.717 286 K HN 0.146 nan 8.250 nan 0.000 0.442 287 V N 0.283 120.255 119.914 0.096 0.000 2.233 287 V HA 0.158 4.278 4.120 0.000 0.000 0.261 287 V C 0.711 176.845 176.094 0.066 0.000 1.076 287 V CA -0.604 61.739 62.300 0.071 0.000 1.001 287 V CB 0.371 32.252 31.823 0.096 0.000 1.206 287 V HN 0.157 nan 8.190 nan 0.000 0.468 288 M N 1.646 121.287 119.600 0.068 0.000 2.319 288 M HA 0.299 4.779 4.480 0.000 0.000 0.265 288 M C 1.690 178.021 176.300 0.052 0.000 1.068 288 M CA 2.218 57.561 55.300 0.071 0.000 1.118 288 M CB -1.044 31.612 32.600 0.094 0.000 1.395 288 M HN 0.375 nan 8.290 nan 0.000 0.435 289 G N 0.142 108.959 108.800 0.028 0.000 2.708 289 G HA2 -0.068 3.892 3.960 0.000 0.000 0.210 289 G HA3 -0.068 3.892 3.960 0.000 0.000 0.210 289 G C 1.395 176.267 174.900 -0.046 0.000 1.141 289 G CA 0.994 46.098 45.100 0.006 0.000 0.788 289 G HN 0.690 nan 8.290 nan 0.000 0.531 290 T N -2.467 112.071 114.554 -0.026 0.000 3.067 290 T HA 0.133 4.483 4.350 0.000 0.000 0.261 290 T C 2.368 177.058 174.700 -0.015 0.000 1.110 290 T CA 0.982 63.058 62.100 -0.040 0.000 1.113 290 T CB 0.151 69.048 68.868 0.048 0.000 0.917 290 T HN 0.124 nan 8.240 nan 0.000 0.499 291 G N 2.652 111.460 108.800 0.014 0.000 2.432 291 G HA2 -0.051 3.909 3.960 0.000 0.000 0.219 291 G HA3 -0.051 3.909 3.960 0.000 0.000 0.219 291 G C -0.641 174.277 174.900 0.030 0.000 1.135 291 G CA 0.331 45.449 45.100 0.029 0.000 0.767 291 G HN 0.463 nan 8.290 nan 0.000 0.550 292 P HA 0.015 nan 4.420 nan 0.000 0.225 292 P C 1.665 178.975 177.300 0.018 0.000 1.148 292 P CA 0.451 63.583 63.100 0.053 0.000 0.779 292 P CB 0.056 31.801 31.700 0.075 0.000 0.780 293 I N 0.866 121.415 120.570 -0.035 0.000 2.133 293 I HA -0.109 4.061 4.170 0.000 0.000 0.238 293 I C -0.373 175.724 176.117 -0.035 0.000 1.074 293 I CA 1.722 62.978 61.300 -0.073 0.000 1.342 293 I CB -1.783 36.166 38.000 -0.085 0.000 1.053 293 I HN 0.041 nan 8.210 nan 0.000 0.404 294 P HA -0.106 nan 4.420 nan 0.000 0.217 294 P C 1.421 178.718 177.300 -0.006 0.000 1.151 294 P CA 1.792 64.887 63.100 -0.007 0.000 0.828 294 P CB -0.001 31.699 31.700 0.000 0.000 0.788 295 A N 0.332 123.158 122.820 0.011 0.000 1.908 295 A HA -0.148 4.172 4.320 0.000 0.000 0.218 295 A C 2.470 180.075 177.584 0.035 0.000 1.181 295 A CA 2.253 54.303 52.037 0.022 0.000 0.627 295 A CB -1.514 17.520 19.000 0.056 0.000 0.818 295 A HN 0.198 nan 8.150 nan 0.000 0.445 296 S N -1.060 114.676 115.700 0.060 0.000 2.414 296 S HA -0.029 4.441 4.470 0.000 0.000 0.227 296 S C 2.038 176.684 174.600 0.078 0.000 1.022 296 S CA 0.752 59.020 58.200 0.114 0.000 0.958 296 S CB -0.198 63.114 63.200 0.187 0.000 0.797 296 S HN 0.580 nan 8.310 nan 0.000 0.493 297 R N 1.226 121.739 120.500 0.022 0.000 2.073 297 R HA -0.040 4.300 4.340 0.000 0.000 0.234 297 R C 2.348 178.645 176.300 -0.004 0.000 1.134 297 R CA 1.295 57.401 56.100 0.010 0.000 0.952 297 R CB -0.227 30.066 30.300 -0.012 0.000 0.850 297 R HN 0.092 nan 8.270 nan 0.000 0.433 298 K N 1.035 121.417 120.400 -0.030 0.000 2.025 298 K HA -0.040 4.280 4.320 0.000 0.000 0.207 298 K C 1.875 178.412 176.600 -0.104 0.000 1.049 298 K CA 1.743 57.986 56.287 -0.074 0.000 0.933 298 K CB -0.523 31.916 32.500 -0.102 0.000 0.714 298 K HN 0.127 nan 8.250 nan 0.000 0.438 299 A N 0.804 123.571 122.820 -0.088 0.000 1.892 299 A HA -0.173 4.147 4.320 0.000 0.000 0.218 299 A C 2.354 179.875 177.584 -0.105 0.000 1.188 299 A CA 1.923 53.899 52.037 -0.102 0.000 0.631 299 A CB -0.898 18.093 19.000 -0.015 0.000 0.822 299 A HN 0.351 nan 8.150 nan 0.000 0.447 300 L N -1.020 120.193 121.223 -0.016 0.000 2.083 300 L HA -0.175 4.165 4.340 0.000 0.000 0.209 300 L C 2.683 179.551 176.870 -0.004 0.000 1.083 300 L CA 1.692 56.554 54.840 0.036 0.000 0.752 300 L CB -0.248 41.905 42.059 0.157 0.000 0.899 300 L HN 0.556 nan 8.230 nan 0.000 0.433 301 E N -0.160 120.026 120.200 -0.025 0.000 2.216 301 E HA -0.162 4.188 4.350 0.000 0.000 0.192 301 E C 2.255 178.808 176.600 -0.079 0.000 0.988 301 E CA 0.486 56.869 56.400 -0.028 0.000 0.834 301 E CB 0.234 29.919 29.700 -0.027 0.000 0.772 301 E HN 0.414 nan 8.360 nan 0.000 0.479 302 R N -0.144 120.277 120.500 -0.132 0.000 2.115 302 R HA -0.014 4.326 4.340 0.000 0.000 0.226 302 R C 2.266 178.445 176.300 -0.202 0.000 1.100 302 R CA 0.932 56.937 56.100 -0.159 0.000 0.980 302 R CB -0.104 30.077 30.300 -0.199 0.000 0.875 302 R HN 0.059 nan 8.270 nan 0.000 0.445 303 A N 0.158 122.783 122.820 -0.326 0.000 2.067 303 A HA 0.051 4.371 4.320 0.000 0.000 0.219 303 A C 1.469 178.829 177.584 -0.373 0.000 1.158 303 A CA 1.183 52.865 52.037 -0.591 0.000 0.661 303 A CB -0.362 17.853 19.000 -1.307 0.000 0.801 303 A HN 0.468 nan 8.150 nan 0.000 0.452 304 G N -3.281 105.447 108.800 -0.120 0.000 2.171 304 G HA2 -0.222 3.738 3.960 0.000 0.000 0.238 304 G HA3 -0.222 3.738 3.960 0.000 0.000 0.238 304 G C -0.186 174.899 174.900 0.308 0.000 1.039 304 G CA 0.309 45.454 45.100 0.075 0.000 0.759 304 G HN 0.366 nan 8.290 nan 0.000 0.501 305 W N -0.293 121.022 121.300 0.025 0.000 2.848 305 W HA 0.823 5.483 4.660 -0.000 0.000 0.396 305 W C 0.692 177.233 176.519 0.037 0.000 1.553 305 W CA -1.281 56.084 57.345 0.033 0.000 1.488 305 W CB 0.751 30.237 29.460 0.043 0.000 1.732 305 W HN 0.056 nan 8.180 nan 0.000 0.681 306 K N 0.124 120.689 120.400 0.275 0.000 2.395 306 K HA 0.400 4.720 4.320 0.000 0.000 0.245 306 K C 0.910 177.625 176.600 0.192 0.000 1.017 306 K CA -0.809 55.583 56.287 0.176 0.000 0.852 306 K CB 2.294 34.854 32.500 0.099 0.000 1.311 306 K HN 0.161 nan 8.250 nan 0.000 0.452 307 I N 0.670 121.345 120.570 0.174 0.000 2.493 307 I HA -0.153 4.017 4.170 0.000 0.000 0.254 307 I C 1.935 178.170 176.117 0.196 0.000 1.160 307 I CA 1.525 62.962 61.300 0.229 0.000 1.445 307 I CB -0.173 37.938 38.000 0.184 0.000 1.086 307 I HN 0.881 nan 8.210 nan 0.000 0.433 308 G N -0.370 108.501 108.800 0.117 0.000 2.572 308 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 308 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 308 G C 1.232 176.143 174.900 0.018 0.000 1.133 308 G CA 0.220 45.365 45.100 0.075 0.000 0.791 308 G HN 0.248 nan 8.290 nan 0.000 0.538 309 D N 0.392 120.785 120.400 -0.012 0.000 2.264 309 D HA -0.004 4.636 4.640 0.000 0.000 0.208 309 D C 1.233 177.429 176.300 -0.173 0.000 0.966 309 D CA 0.210 54.127 54.000 -0.138 0.000 0.864 309 D CB 0.107 40.748 40.800 -0.265 0.000 0.933 309 D HN 0.238 nan 8.370 nan 0.000 0.499 310 L N 1.669 122.857 121.223 -0.059 0.000 2.410 310 L HA 0.034 4.374 4.340 0.000 0.000 0.273 310 L C 1.157 177.981 176.870 -0.076 0.000 1.152 310 L CA 0.000 54.805 54.840 -0.059 0.000 0.855 310 L CB 0.764 42.843 42.059 0.033 0.000 1.129 310 L HN -0.141 nan 8.230 nan 0.000 0.463 311 D N 2.905 123.246 120.400 -0.098 0.000 2.423 311 D HA 0.198 4.838 4.640 0.000 0.000 0.208 311 D C -0.091 176.157 176.300 -0.085 0.000 1.068 311 D CA 0.432 54.382 54.000 -0.083 0.000 0.860 311 D CB 1.218 41.969 40.800 -0.081 0.000 0.992 311 D HN 0.172 nan 8.370 nan 0.000 0.504 312 L N 0.723 121.890 121.223 -0.094 0.000 2.482 312 L HA 0.346 4.686 4.340 0.000 0.000 0.263 312 L C -1.657 175.125 176.870 -0.146 0.000 0.957 312 L CA -0.689 54.088 54.840 -0.105 0.000 0.836 312 L CB 2.815 44.838 42.059 -0.059 0.000 1.324 312 L HN -0.332 nan 8.230 nan 0.000 0.406 313 V N 3.243 123.024 119.914 -0.221 0.000 2.612 313 V HA 0.489 4.609 4.120 0.000 0.000 0.301 313 V C -0.874 175.096 176.094 -0.208 0.000 1.059 313 V CA -0.780 61.328 62.300 -0.320 0.000 0.886 313 V CB 1.847 33.197 31.823 -0.787 0.000 1.007 313 V HN 0.586 nan 8.190 nan 0.000 0.426 314 E N 3.401 123.539 120.200 -0.103 0.000 2.167 314 E HA 0.670 5.020 4.350 0.000 0.000 0.284 314 E C -0.191 176.407 176.600 -0.004 0.000 1.016 314 E CA -0.212 56.170 56.400 -0.030 0.000 0.817 314 E CB 2.115 31.829 29.700 0.024 0.000 1.080 314 E HN 0.798 nan 8.360 nan 0.000 0.397 315 A N 4.157 127.000 122.820 0.038 0.000 2.363 315 A HA 0.268 4.588 4.320 0.000 0.000 0.296 315 A C -0.023 177.635 177.584 0.123 0.000 1.237 315 A CA -0.845 51.266 52.037 0.124 0.000 0.773 315 A CB 0.327 19.468 19.000 0.234 0.000 1.153 315 A HN 0.501 nan 8.150 nan 0.000 0.473 316 N N 2.060 120.821 118.700 0.100 0.000 2.411 316 N HA 0.051 4.791 4.740 0.000 0.000 0.261 316 N C -0.284 175.244 175.510 0.030 0.000 1.248 316 N CA 0.665 53.753 53.050 0.064 0.000 0.885 316 N CB 0.402 38.929 38.487 0.066 0.000 1.062 316 N HN 0.620 nan 8.380 nan 0.000 0.471 317 E N 2.722 122.931 120.200 0.014 0.000 1.986 317 E HA 0.287 4.637 4.350 0.000 0.000 0.264 317 E C 0.159 176.631 176.600 -0.213 0.000 1.023 317 E CA -0.536 55.869 56.400 0.010 0.000 0.834 317 E CB 0.807 30.622 29.700 0.192 0.000 1.111 317 E HN 0.661 nan 8.360 nan 0.000 0.417 318 A N 3.838 126.475 122.820 -0.305 0.000 1.898 318 A HA 0.102 4.422 4.320 0.000 0.000 0.214 318 A C 0.237 177.311 177.584 -0.850 0.000 1.183 318 A CA 0.913 52.572 52.037 -0.630 0.000 0.622 318 A CB 0.140 18.933 19.000 -0.345 0.000 0.824 318 A HN 0.455 nan 8.150 nan 0.000 0.444 319 F N -3.898 116.012 119.950 -0.068 0.000 2.629 319 F HA 0.605 5.131 4.527 -0.000 0.000 0.316 319 F C 1.018 176.770 175.800 -0.080 0.000 1.081 319 F CA -0.356 57.627 58.000 -0.027 0.000 0.954 319 F CB 1.788 40.767 39.000 -0.034 0.000 1.337 319 F HN -0.022 nan 8.300 nan 0.000 0.474 320 A N 0.393 123.282 122.820 0.116 0.000 2.169 320 A HA 0.353 4.673 4.320 0.000 0.000 0.212 320 A C 1.781 179.220 177.584 -0.242 0.000 1.153 320 A CA 1.225 53.188 52.037 -0.123 0.000 0.756 320 A CB -0.779 18.287 19.000 0.110 0.000 0.813 320 A HN 0.782 nan 8.150 nan 0.000 0.471 321 A N 0.335 123.114 122.820 -0.067 0.000 1.903 321 A HA -0.002 4.318 4.320 0.000 0.000 0.213 321 A C 2.116 179.598 177.584 -0.171 0.000 1.185 321 A CA 1.495 53.473 52.037 -0.098 0.000 0.628 321 A CB -0.386 18.591 19.000 -0.039 0.000 0.830 321 A HN 0.608 nan 8.150 nan 0.000 0.446 322 Q N -0.108 119.624 119.800 -0.114 0.000 2.172 322 Q HA 0.229 4.569 4.340 0.000 0.000 0.200 322 Q C 1.747 177.617 176.000 -0.216 0.000 0.964 322 Q CA 1.917 57.630 55.803 -0.151 0.000 0.855 322 Q CB -0.660 28.070 28.738 -0.012 0.000 0.918 322 Q HN 0.394 nan 8.270 nan 0.000 0.444 323 A N 0.177 122.842 122.820 -0.259 0.000 1.929 323 A HA -0.053 4.267 4.320 0.000 0.000 0.216 323 A C 2.235 179.567 177.584 -0.421 0.000 1.176 323 A CA 1.054 52.900 52.037 -0.318 0.000 0.628 323 A CB -0.943 17.800 19.000 -0.428 0.000 0.816 323 A HN 0.588 nan 8.150 nan 0.000 0.444 324 C N -0.946 118.011 119.300 -0.572 0.000 2.432 324 C HA 0.144 4.604 4.460 0.000 0.000 0.280 324 C C 3.218 178.049 174.990 -0.266 0.000 1.353 324 C CA 0.643 59.442 59.018 -0.366 0.000 1.766 324 C CB -1.155 26.406 27.740 -0.298 0.000 1.924 324 C HN 0.689 nan 8.230 nan 0.000 0.509 325 A N 0.287 122.872 122.820 -0.392 0.000 1.929 325 A HA -0.031 4.289 4.320 0.000 0.000 0.216 325 A C 2.199 179.386 177.584 -0.661 0.000 1.176 325 A CA 1.807 53.428 52.037 -0.694 0.000 0.628 325 A CB -0.495 17.882 19.000 -1.039 0.000 0.816 325 A HN 0.367 nan 8.150 nan 0.000 0.444 326 V N 0.706 120.377 119.914 -0.405 0.000 2.453 326 V HA -0.202 3.918 4.120 0.000 0.000 0.247 326 V C 2.197 178.128 176.094 -0.273 0.000 1.048 326 V CA 2.029 64.153 62.300 -0.293 0.000 1.049 326 V CB -1.090 30.676 31.823 -0.095 0.000 0.672 326 V HN 0.494 nan 8.190 nan 0.000 0.457 327 N N 0.401 119.042 118.700 -0.099 0.000 2.166 327 N HA -0.167 4.573 4.740 0.000 0.000 0.186 327 N C 1.806 177.254 175.510 -0.103 0.000 1.019 327 N CA 1.384 54.440 53.050 0.010 0.000 0.856 327 N CB -0.275 38.322 38.487 0.183 0.000 0.993 327 N HN 0.455 nan 8.380 nan 0.000 0.426 328 K N 0.073 120.410 120.400 -0.105 0.000 2.116 328 K HA -0.037 4.283 4.320 0.000 0.000 0.203 328 K C 1.335 177.929 176.600 -0.010 0.000 1.052 328 K CA 0.967 57.241 56.287 -0.022 0.000 0.952 328 K CB 0.038 32.569 32.500 0.051 0.000 0.729 328 K HN 0.017 nan 8.250 nan 0.000 0.446 329 D N -0.043 120.306 120.400 -0.086 0.000 2.149 329 D HA -0.030 4.611 4.640 0.000 0.000 0.206 329 D C 1.756 177.975 176.300 -0.135 0.000 0.967 329 D CA 0.907 54.908 54.000 0.002 0.000 0.848 329 D CB 0.105 40.923 40.800 0.031 0.000 0.998 329 D HN 0.127 nan 8.370 nan 0.000 0.474 330 L N -0.445 120.572 121.223 -0.344 0.000 2.141 330 L HA 0.083 4.423 4.340 0.000 0.000 0.209 330 L C 1.781 178.420 176.870 -0.385 0.000 1.094 330 L CA 1.025 55.568 54.840 -0.495 0.000 0.763 330 L CB -0.380 41.044 42.059 -1.058 0.000 0.908 330 L HN 0.328 nan 8.230 nan 0.000 0.437 331 G N -0.918 107.680 108.800 -0.336 0.000 2.136 331 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 331 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 331 G C -0.120 174.794 174.900 0.023 0.000 0.989 331 G CA 0.101 45.136 45.100 -0.108 0.000 0.682 331 G HN 0.352 nan 8.290 nan 0.000 0.522 332 W N 0.592 121.915 121.300 0.039 0.000 2.161 332 W HA 0.650 5.309 4.660 -0.000 0.000 0.344 332 W C 0.039 176.580 176.519 0.037 0.000 1.262 332 W CA -2.464 54.903 57.345 0.037 0.000 1.270 332 W CB 0.133 29.618 29.460 0.041 0.000 1.126 332 W HN 0.126 nan 8.180 nan 0.000 0.598 333 D N 3.006 123.596 120.400 0.317 0.000 2.358 333 D HA 0.114 4.754 4.640 0.000 0.000 0.258 333 D C -1.140 175.250 176.300 0.150 0.000 1.223 333 D CA -1.931 52.176 54.000 0.178 0.000 0.886 333 D CB 1.174 42.031 40.800 0.096 0.000 1.120 333 D HN 0.135 nan 8.370 nan 0.000 0.482 334 P HA -0.091 nan 4.420 nan 0.000 0.237 334 P C 0.743 178.072 177.300 0.049 0.000 1.178 334 P CA 0.463 63.646 63.100 0.139 0.000 0.766 334 P CB 0.028 31.833 31.700 0.176 0.000 0.876 335 S N 0.043 115.761 115.700 0.031 0.000 2.561 335 S HA -0.036 4.434 4.470 0.000 0.000 0.225 335 S C 1.677 176.259 174.600 -0.029 0.000 0.977 335 S CA 0.288 58.487 58.200 -0.001 0.000 0.926 335 S CB -1.311 61.891 63.200 0.004 0.000 0.769 335 S HN 0.354 nan 8.310 nan 0.000 0.533 336 I N -1.590 118.951 120.570 -0.049 0.000 3.904 336 I HA 0.455 4.625 4.170 0.000 0.000 0.333 336 I C -0.621 175.407 176.117 -0.148 0.000 1.361 336 I CA -0.486 60.759 61.300 -0.092 0.000 1.116 336 I CB 0.525 38.463 38.000 -0.103 0.000 1.028 336 I HN -0.056 nan 8.210 nan 0.000 0.398 337 V N 3.206 123.045 119.914 -0.125 0.000 2.313 337 V HA 0.365 4.485 4.120 0.000 0.000 0.278 337 V C -0.328 175.731 176.094 -0.059 0.000 1.017 337 V CA -0.607 61.605 62.300 -0.146 0.000 0.823 337 V CB 0.376 32.127 31.823 -0.119 0.000 1.010 337 V HN 0.572 nan 8.190 nan 0.000 0.443 338 N N 2.212 120.881 118.700 -0.053 0.000 2.727 338 N HA -0.155 4.585 4.740 0.000 0.000 0.251 338 N C 0.948 176.442 175.510 -0.025 0.000 1.040 338 N CA 1.031 54.073 53.050 -0.013 0.000 0.712 338 N CB -1.224 37.269 38.487 0.010 0.000 0.912 338 N HN 0.814 nan 8.380 nan 0.000 0.545 339 V N -2.982 116.912 119.914 -0.034 0.000 2.490 339 V HA -0.126 3.994 4.120 0.000 0.000 0.250 339 V C 1.428 177.494 176.094 -0.046 0.000 1.061 339 V CA 1.621 63.893 62.300 -0.046 0.000 1.064 339 V CB -0.051 31.741 31.823 -0.051 0.000 0.670 339 V HN 0.306 nan 8.190 nan 0.000 0.461 340 N N 1.519 120.209 118.700 -0.018 0.000 2.322 340 N HA 0.406 5.146 4.740 0.000 0.000 0.216 340 N C 0.825 176.404 175.510 0.115 0.000 1.144 340 N CA 0.995 54.030 53.050 -0.024 0.000 0.830 340 N CB 0.415 38.854 38.487 -0.079 0.000 1.034 340 N HN 0.884 nan 8.380 nan 0.000 0.484 341 G N -1.205 107.626 108.800 0.051 0.000 2.756 341 G HA2 0.077 4.037 3.960 0.000 0.000 0.678 341 G HA3 0.077 4.037 3.960 0.000 0.000 0.678 341 G C -0.160 174.777 174.900 0.062 0.000 1.349 341 G CA -0.588 44.538 45.100 0.044 0.000 0.847 341 G HN 0.482 nan 8.290 nan 0.000 0.548 342 G N -2.248 106.570 108.800 0.030 0.000 3.105 342 G HA2 0.829 4.789 3.960 0.000 0.000 0.277 342 G HA3 0.829 4.789 3.960 0.000 0.000 0.277 342 G C 1.080 176.016 174.900 0.059 0.000 1.375 342 G CA 0.958 46.089 45.100 0.051 0.000 0.962 342 G HN 2.017 nan 8.290 nan 0.000 0.541 343 A N -0.747 122.107 122.820 0.057 0.000 2.019 343 A HA 0.025 4.345 4.320 0.000 0.000 0.219 343 A C 2.292 179.922 177.584 0.078 0.000 1.164 343 A CA 1.423 53.488 52.037 0.046 0.000 0.644 343 A CB -0.573 18.410 19.000 -0.029 0.000 0.805 343 A HN 0.535 nan 8.150 nan 0.000 0.449 344 I N -0.328 120.288 120.570 0.076 0.000 2.208 344 I HA -0.329 3.841 4.170 0.000 0.000 0.245 344 I C 2.918 179.113 176.117 0.131 0.000 1.097 344 I CA 1.320 62.685 61.300 0.109 0.000 1.363 344 I CB -0.260 37.809 38.000 0.114 0.000 1.051 344 I HN 0.369 nan 8.210 nan 0.000 0.413 345 A N 0.457 123.323 122.820 0.077 0.000 1.874 345 A HA -0.038 4.282 4.320 0.000 0.000 0.214 345 A C 2.252 179.912 177.584 0.127 0.000 1.189 345 A CA 1.260 53.322 52.037 0.042 0.000 0.615 345 A CB -0.593 18.416 19.000 0.015 0.000 0.830 345 A HN 0.339 nan 8.150 nan 0.000 0.443 346 I N -1.532 119.113 120.570 0.126 0.000 2.400 346 I HA 0.266 4.436 4.170 0.000 0.000 0.248 346 I C 1.248 177.464 176.117 0.165 0.000 1.109 346 I CA 1.097 62.445 61.300 0.080 0.000 1.425 346 I CB 0.002 37.982 38.000 -0.033 0.000 1.094 346 I HN 0.526 nan 8.210 nan 0.000 0.425 347 G N -0.383 108.517 108.800 0.166 0.000 2.357 347 G HA2 -0.068 3.892 3.960 0.000 0.000 0.643 347 G HA3 -0.068 3.892 3.960 0.000 0.000 0.643 347 G C -1.327 173.599 174.900 0.044 0.000 1.358 347 G CA -0.836 44.261 45.100 -0.004 0.000 0.986 347 G HN 0.193 nan 8.290 nan 0.000 0.620 348 H N 1.318 120.293 119.070 -0.158 0.000 2.380 348 H HA 0.514 5.070 4.556 -0.000 0.000 0.231 348 H C -2.187 173.072 175.328 -0.115 0.000 1.415 348 H CA -1.933 54.044 56.048 -0.117 0.000 1.433 348 H CB 1.219 30.902 29.762 -0.131 0.000 1.544 348 H HN 0.360 nan 8.280 nan 0.000 0.503 349 P HA 0.015 nan 4.420 nan 0.000 0.264 349 P C 1.282 178.430 177.300 -0.253 0.000 1.537 349 P CA 0.154 63.158 63.100 -0.160 0.000 1.189 349 P CB -0.083 31.564 31.700 -0.088 0.000 1.687 350 I N 2.196 122.554 120.570 -0.353 0.000 2.496 350 I HA -0.369 3.801 4.170 0.000 0.000 0.220 350 I C 2.527 178.509 176.117 -0.226 0.000 0.937 350 I CA 2.337 63.406 61.300 -0.385 0.000 1.248 350 I CB -1.720 36.130 38.000 -0.250 0.000 0.955 350 I HN 0.273 nan 8.210 nan 0.000 0.374 351 G N -0.356 108.355 108.800 -0.147 0.000 2.448 351 G HA2 -0.087 3.873 3.960 0.000 0.000 0.219 351 G HA3 -0.087 3.873 3.960 0.000 0.000 0.219 351 G C 1.667 176.508 174.900 -0.098 0.000 1.127 351 G CA 0.847 45.885 45.100 -0.104 0.000 0.766 351 G HN 0.611 nan 8.290 nan 0.000 0.552 352 A N 0.016 122.771 122.820 -0.107 0.000 2.132 352 A HA 0.317 4.637 4.320 0.000 0.000 0.213 352 A C 2.482 180.028 177.584 -0.064 0.000 1.154 352 A CA 1.452 53.437 52.037 -0.086 0.000 0.753 352 A CB -0.335 18.612 19.000 -0.090 0.000 0.826 352 A HN 0.248 nan 8.150 nan 0.000 0.469 353 S N -0.055 115.598 115.700 -0.079 0.000 2.381 353 S HA -0.193 4.277 4.470 0.000 0.000 0.230 353 S C 2.020 176.638 174.600 0.030 0.000 1.052 353 S CA 1.815 60.009 58.200 -0.010 0.000 1.068 353 S CB -0.500 62.709 63.200 0.016 0.000 0.918 353 S HN 0.770 nan 8.310 nan 0.000 0.448 354 G N 0.217 109.028 108.800 0.018 0.000 2.422 354 G HA2 0.054 4.014 3.960 0.000 0.000 0.218 354 G HA3 0.054 4.014 3.960 0.000 0.000 0.218 354 G C 1.506 176.418 174.900 0.020 0.000 1.140 354 G CA 0.923 46.042 45.100 0.032 0.000 0.775 354 G HN 0.604 nan 8.290 nan 0.000 0.545 355 A N 0.624 123.442 122.820 -0.003 0.000 1.872 355 A HA 0.076 4.396 4.320 0.000 0.000 0.214 355 A C 2.385 179.982 177.584 0.021 0.000 1.187 355 A CA 1.528 53.564 52.037 -0.002 0.000 0.614 355 A CB -0.463 18.521 19.000 -0.027 0.000 0.826 355 A HN 0.202 nan 8.150 nan 0.000 0.442 356 R N 0.494 121.001 120.500 0.013 0.000 2.143 356 R HA -0.234 4.106 4.340 0.000 0.000 0.239 356 R C 2.118 178.449 176.300 0.052 0.000 1.126 356 R CA 2.471 58.584 56.100 0.023 0.000 0.927 356 R CB -1.038 29.268 30.300 0.010 0.000 0.860 356 R HN 0.773 nan 8.270 nan 0.000 0.433 357 I N -0.881 119.723 120.570 0.058 0.000 2.493 357 I HA -0.185 3.985 4.170 0.000 0.000 0.254 357 I C 2.347 178.509 176.117 0.075 0.000 1.160 357 I CA 1.075 62.418 61.300 0.072 0.000 1.445 357 I CB -0.402 37.642 38.000 0.073 0.000 1.086 357 I HN 0.061 nan 8.210 nan 0.000 0.433 358 L N 1.904 123.166 121.223 0.065 0.000 2.017 358 L HA -0.182 4.158 4.340 0.000 0.000 0.208 358 L C 2.324 179.252 176.870 0.095 0.000 1.073 358 L CA 1.864 56.743 54.840 0.064 0.000 0.745 358 L CB -1.174 40.910 42.059 0.041 0.000 0.894 358 L HN 0.300 nan 8.230 nan 0.000 0.432 359 N N -0.977 117.799 118.700 0.127 0.000 2.043 359 N HA -0.202 4.538 4.740 0.000 0.000 0.193 359 N C 1.623 177.314 175.510 0.303 0.000 1.037 359 N CA 2.297 55.490 53.050 0.239 0.000 0.851 359 N CB -0.279 38.326 38.487 0.196 0.000 1.027 359 N HN 0.454 nan 8.380 nan 0.000 0.422 360 T N 2.346 117.027 114.554 0.213 0.000 2.635 360 T HA -0.173 4.177 4.350 0.000 0.000 0.267 360 T C 2.020 176.829 174.700 0.181 0.000 1.040 360 T CA 0.959 63.195 62.100 0.226 0.000 1.156 360 T CB -0.525 68.460 68.868 0.195 0.000 0.863 360 T HN 0.129 nan 8.240 nan 0.000 0.430 361 L N 0.741 122.036 121.223 0.121 0.000 2.043 361 L HA -0.039 4.301 4.340 0.000 0.000 0.212 361 L C 2.191 179.095 176.870 0.055 0.000 1.075 361 L CA 1.650 56.532 54.840 0.070 0.000 0.752 361 L CB -0.647 41.442 42.059 0.050 0.000 0.891 361 L HN 0.272 nan 8.230 nan 0.000 0.432 362 L N -2.136 119.118 121.223 0.052 0.000 2.072 362 L HA -0.169 4.171 4.340 0.000 0.000 0.205 362 L C 2.309 179.100 176.870 -0.131 0.000 1.079 362 L CA 1.195 55.996 54.840 -0.065 0.000 0.752 362 L CB -0.455 41.517 42.059 -0.145 0.000 0.906 362 L HN 0.204 nan 8.230 nan 0.000 0.436 363 F N -0.053 119.917 119.950 0.033 0.000 2.270 363 F HA -0.125 4.402 4.527 0.000 0.000 0.295 363 F C 2.602 178.410 175.800 0.014 0.000 1.087 363 F CA 0.940 58.958 58.000 0.030 0.000 1.365 363 F CB -0.022 39.006 39.000 0.047 0.000 1.056 363 F HN 0.023 nan 8.300 nan 0.000 0.506 364 E N 0.609 120.913 120.200 0.173 0.000 2.047 364 E HA -0.199 4.151 4.350 0.000 0.000 0.191 364 E C 2.151 178.770 176.600 0.031 0.000 0.987 364 E CA 1.520 57.966 56.400 0.077 0.000 0.799 364 E CB -0.325 29.407 29.700 0.053 0.000 0.752 364 E HN 0.317 nan 8.360 nan 0.000 0.449 365 M N 0.157 119.767 119.600 0.017 0.000 2.073 365 M HA -0.242 4.238 4.480 0.000 0.000 0.258 365 M C 2.390 178.680 176.300 -0.016 0.000 1.070 365 M CA 2.240 57.535 55.300 -0.009 0.000 1.103 365 M CB -0.325 32.266 32.600 -0.016 0.000 1.321 365 M HN 0.028 nan 8.290 nan 0.000 0.405 366 K N 0.160 120.543 120.400 -0.028 0.000 2.063 366 K HA -0.234 4.086 4.320 0.000 0.000 0.208 366 K C 2.011 178.611 176.600 -0.000 0.000 1.048 366 K CA 1.722 57.989 56.287 -0.034 0.000 0.928 366 K CB -0.170 32.285 32.500 -0.076 0.000 0.713 366 K HN 0.161 nan 8.250 nan 0.000 0.442 367 R N 0.607 121.121 120.500 0.024 0.000 2.082 367 R HA -0.177 4.163 4.340 0.000 0.000 0.234 367 R C 2.467 178.767 176.300 0.001 0.000 1.136 367 R CA 2.287 58.401 56.100 0.022 0.000 0.935 367 R CB -0.201 30.116 30.300 0.028 0.000 0.842 367 R HN 0.378 nan 8.270 nan 0.000 0.430 368 R N -1.609 118.887 120.500 -0.007 0.000 2.140 368 R HA 0.151 4.491 4.340 0.000 0.000 0.213 368 R C 0.803 177.092 176.300 -0.018 0.000 1.059 368 R CA 1.018 57.108 56.100 -0.016 0.000 1.000 368 R CB 0.202 30.489 30.300 -0.022 0.000 0.910 368 R HN 0.351 nan 8.270 nan 0.000 0.455 369 G N 0.420 109.209 108.800 -0.019 0.000 2.173 369 G HA2 -0.112 3.848 3.960 0.000 0.000 0.174 369 G HA3 -0.112 3.848 3.960 0.000 0.000 0.174 369 G C -0.120 174.762 174.900 -0.030 0.000 1.025 369 G CA -0.264 44.822 45.100 -0.022 0.000 0.706 369 G HN 0.619 nan 8.290 nan 0.000 0.499 370 A N 0.161 122.962 122.820 -0.032 0.000 2.354 370 A HA 0.709 5.029 4.320 0.000 0.000 0.281 370 A C 1.324 178.882 177.584 -0.044 0.000 1.174 370 A CA 0.101 52.113 52.037 -0.042 0.000 0.828 370 A CB 0.287 19.262 19.000 -0.041 0.000 1.099 370 A HN 0.437 nan 8.150 nan 0.000 0.516 371 R N 0.890 121.352 120.500 -0.065 0.000 2.189 371 R HA -0.014 4.326 4.340 0.000 0.000 0.218 371 R C -0.253 176.001 176.300 -0.077 0.000 1.074 371 R CA 1.030 57.088 56.100 -0.070 0.000 0.991 371 R CB 0.021 30.261 30.300 -0.102 0.000 0.883 371 R HN 0.659 nan 8.270 nan 0.000 0.457 372 K N -0.233 120.104 120.400 -0.104 0.000 2.535 372 K HA 0.353 4.673 4.320 0.000 0.000 0.250 372 K C -0.748 175.865 176.600 0.022 0.000 0.948 372 K CA -0.500 55.729 56.287 -0.097 0.000 0.796 372 K CB 2.435 34.599 32.500 -0.560 0.000 1.216 372 K HN 0.006 nan 8.250 nan 0.000 0.432 373 G N 1.731 110.628 108.800 0.161 0.000 2.489 373 G HA2 0.779 4.739 3.960 0.000 0.000 0.327 373 G HA3 0.779 4.739 3.960 0.000 0.000 0.327 373 G C -1.609 173.403 174.900 0.186 0.000 1.189 373 G CA -0.673 44.496 45.100 0.114 0.000 0.962 373 G HN 0.466 nan 8.290 nan 0.000 0.486 374 L N 0.596 121.870 121.223 0.085 0.000 2.470 374 L HA 0.763 5.103 4.340 0.000 0.000 0.268 374 L C -0.236 176.657 176.870 0.039 0.000 0.964 374 L CA -0.620 54.277 54.840 0.096 0.000 0.839 374 L CB 1.904 44.039 42.059 0.127 0.000 1.276 374 L HN 0.760 nan 8.230 nan 0.000 0.403 375 A N 2.949 125.813 122.820 0.073 0.000 2.330 375 A HA 0.851 5.171 4.320 0.000 0.000 0.327 375 A C -0.523 177.125 177.584 0.107 0.000 1.155 375 A CA -0.356 51.724 52.037 0.072 0.000 0.803 375 A CB 1.693 20.734 19.000 0.069 0.000 1.208 375 A HN 0.631 nan 8.150 nan 0.000 0.477 376 T N 1.363 115.987 114.554 0.117 0.000 2.932 376 T HA 0.624 4.974 4.350 0.000 0.000 0.318 376 T C -1.774 173.004 174.700 0.129 0.000 1.265 376 T CA -0.302 61.883 62.100 0.142 0.000 1.036 376 T CB 0.533 69.518 68.868 0.194 0.000 1.209 376 T HN 0.599 nan 8.240 nan 0.000 0.484 377 L N 3.020 124.317 121.223 0.122 0.000 2.434 377 L HA 0.690 5.030 4.340 0.000 0.000 0.260 377 L C 0.288 177.222 176.870 0.106 0.000 0.983 377 L CA -0.919 53.990 54.840 0.115 0.000 0.820 377 L CB 1.870 44.001 42.059 0.121 0.000 1.361 377 L HN 0.966 nan 8.230 nan 0.000 0.410 378 C N 1.447 120.806 119.300 0.099 0.000 2.443 378 C HA 0.842 5.302 4.460 0.000 0.000 0.369 378 C C -0.060 174.999 174.990 0.114 0.000 1.241 378 C CA -0.745 58.329 59.018 0.093 0.000 2.413 378 C CB 0.113 27.899 27.740 0.078 0.000 2.451 378 C HN 0.662 nan 8.230 nan 0.000 0.595 379 I N 2.395 123.028 120.570 0.104 0.000 2.534 379 I HA 0.442 4.612 4.170 0.000 0.000 0.288 379 I C 0.921 177.099 176.117 0.101 0.000 1.077 379 I CA -0.279 61.083 61.300 0.102 0.000 1.051 379 I CB 1.447 39.502 38.000 0.091 0.000 1.234 379 I HN 1.061 nan 8.210 nan 0.000 0.425 380 G N 2.802 111.662 108.800 0.099 0.000 2.559 380 G HA2 0.361 4.321 3.960 0.000 0.000 0.235 380 G HA3 0.361 4.321 3.960 0.000 0.000 0.235 380 G C 0.995 175.965 174.900 0.117 0.000 1.266 380 G CA 0.664 45.822 45.100 0.096 0.000 0.847 380 G HN 1.248 nan 8.290 nan 0.000 0.583 381 G N -0.582 108.318 108.800 0.167 0.000 2.176 381 G HA2 0.249 4.209 3.960 0.000 0.000 0.253 381 G HA3 0.249 4.209 3.960 0.000 0.000 0.253 381 G C 1.209 176.198 174.900 0.148 0.000 0.979 381 G CA 0.880 46.139 45.100 0.265 0.000 0.641 381 G HN 2.789 nan 8.290 nan 0.000 0.530 382 G N -0.933 107.932 108.800 0.108 0.000 2.734 382 G HA2 0.142 4.102 3.960 0.000 0.000 0.277 382 G HA3 0.142 4.102 3.960 0.000 0.000 0.277 382 G C -0.205 174.729 174.900 0.056 0.000 1.099 382 G CA 0.904 46.045 45.100 0.069 0.000 1.218 382 G HN 1.280 nan 8.290 nan 0.000 0.554 383 M N -0.616 119.025 119.600 0.068 0.000 2.622 383 M HA 0.702 5.183 4.480 0.000 0.000 0.276 383 M C 0.346 176.688 176.300 0.070 0.000 1.265 383 M CA -0.215 55.124 55.300 0.065 0.000 0.850 383 M CB 2.483 35.128 32.600 0.076 0.000 1.720 383 M HN 0.777 nan 8.290 nan 0.000 0.465 384 G N 0.160 109.002 108.800 0.070 0.000 2.605 384 G HA2 0.775 4.736 3.960 0.000 0.000 0.296 384 G HA3 0.775 4.736 3.960 0.000 0.000 0.296 384 G C -2.234 172.728 174.900 0.103 0.000 1.304 384 G CA -0.650 44.498 45.100 0.080 0.000 0.941 384 G HN 0.579 nan 8.290 nan 0.000 0.475 385 V N -0.538 119.449 119.914 0.122 0.000 2.971 385 V HA 0.915 5.035 4.120 0.000 0.000 0.309 385 V C -0.665 175.526 176.094 0.161 0.000 1.130 385 V CA 0.098 62.499 62.300 0.169 0.000 0.964 385 V CB 1.764 33.696 31.823 0.181 0.000 1.029 385 V HN 1.797 nan 8.190 nan 0.000 0.427 386 A N 6.232 129.166 122.820 0.190 0.000 2.594 386 A HA 0.997 5.317 4.320 0.000 0.000 0.291 386 A C -1.160 176.544 177.584 0.200 0.000 1.105 386 A CA -0.526 51.611 52.037 0.167 0.000 0.694 386 A CB 2.207 21.288 19.000 0.135 0.000 1.291 386 A HN 1.461 nan 8.150 nan 0.000 0.410 387 M N 0.757 120.452 119.600 0.157 0.000 2.325 387 M HA 0.481 4.961 4.480 0.000 0.000 0.285 387 M C -2.158 174.196 176.300 0.090 0.000 1.119 387 M CA -0.249 55.140 55.300 0.148 0.000 0.959 387 M CB 1.540 34.230 32.600 0.149 0.000 1.737 387 M HN 0.739 nan 8.290 nan 0.000 0.486 388 C N 5.079 124.389 119.300 0.016 0.000 2.319 388 C HA 0.737 5.197 4.460 0.000 0.000 0.335 388 C C -0.373 174.621 174.990 0.006 0.000 1.274 388 C CA -0.693 58.302 59.018 -0.038 0.000 1.806 388 C CB 0.424 27.899 27.740 -0.442 0.000 2.329 388 C HN 0.604 nan 8.230 nan 0.000 0.524 389 I N 2.816 123.495 120.570 0.181 0.000 2.509 389 I HA 0.451 4.621 4.170 0.000 0.000 0.293 389 I C -0.002 176.303 176.117 0.312 0.000 1.020 389 I CA -0.409 60.996 61.300 0.175 0.000 1.088 389 I CB 1.619 39.684 38.000 0.110 0.000 1.267 389 I HN 0.703 nan 8.210 nan 0.000 0.430 390 E N 3.000 123.346 120.200 0.243 0.000 2.176 390 E HA 0.335 4.685 4.350 0.000 0.000 0.267 390 E C -0.393 176.264 176.600 0.096 0.000 0.893 390 E CA -0.402 56.126 56.400 0.213 0.000 0.761 390 E CB 1.613 31.470 29.700 0.262 0.000 1.133 390 E HN 0.640 nan 8.360 nan 0.000 0.409 391 S N 4.080 119.811 115.700 0.052 0.000 2.564 391 S HA 0.268 4.738 4.470 0.000 0.000 0.278 391 S C 0.053 174.662 174.600 0.015 0.000 1.333 391 S CA -0.553 57.655 58.200 0.014 0.000 1.048 391 S CB 0.536 63.731 63.200 -0.009 0.000 0.900 391 S HN 0.477 nan 8.310 nan 0.000 0.505 392 L N 0.000 121.226 121.223 0.005 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.844 54.840 0.007 0.000 0.813 392 L CB 0.000 42.063 42.059 0.007 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502