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 2i44_1_B DATA FIRST_RESID 13 DATA SEQUENCE VPPTIHVPLP PTSYPAFDAA IFTDIGGRKH QEDRFTLCPQ LVPGRDDCAF DATA SEQUENCE FGVFDGTVGD FASENVKDLV VPQLISSPAW QEVTEXLRSD VPATEVDEKL DATA SEQUENCE PQLLDQAVDD XYKNADNELV KXCEQLNKDY ASSTSVTAVL AKGFVAVGHL DATA SEQUENCE GDSRIAXGVE TPNGLNCEFL TVDHKPDXPH EKLRIXRNGG SVEYLHNHNN DATA SEQUENCE KPFIRGGDFS FRKSRGEQPX QLQYSRAFGG KDLKXYGLSN QPDVRVVRVT DATA SEQUENCE PQHRVXILAT DGLWDVXSAA QAVEIAXQAR QEGRNPAQAL VEXTLAEQQS DATA SEQUENCE RNQSADNITA XTVFFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 V HA 0.000 nan 4.120 nan 0.000 0.244 13 V C 0.000 176.075 176.094 -0.032 0.000 1.182 13 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 13 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 14 P HA 0.289 nan 4.420 nan 0.000 0.266 14 P C -2.645 174.635 177.300 -0.034 0.000 1.193 14 P CA -0.587 62.497 63.100 -0.026 0.000 0.770 14 P CB -0.032 31.648 31.700 -0.034 0.000 0.836 15 P HA 0.121 nan 4.420 nan 0.000 0.268 15 P C -0.581 176.692 177.300 -0.044 0.000 1.204 15 P CA 0.035 63.126 63.100 -0.016 0.000 0.768 15 P CB 0.425 32.128 31.700 0.005 0.000 0.842 16 T N 0.227 114.746 114.554 -0.058 0.000 2.893 16 T HA 0.693 5.042 4.350 -0.000 0.000 0.291 16 T C -0.314 174.237 174.700 -0.247 0.000 1.028 16 T CA -0.814 61.192 62.100 -0.156 0.000 0.995 16 T CB 0.914 69.686 68.868 -0.160 0.000 1.051 16 T HN 0.110 nan 8.240 nan 0.000 0.470 17 I N 2.819 123.210 120.570 -0.298 0.000 2.339 17 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 17 I C 0.412 176.340 176.117 -0.315 0.000 0.994 17 I CA -0.915 60.277 61.300 -0.180 0.000 1.191 17 I CB 1.120 39.138 38.000 0.031 0.000 1.343 17 I HN 0.787 nan 8.210 nan 0.000 0.458 18 H N 5.391 124.515 119.070 0.089 0.000 2.785 18 H HA 0.253 4.808 4.556 -0.000 0.000 0.268 18 H C -0.130 175.085 175.328 -0.189 0.000 1.153 18 H CA 0.114 56.083 56.048 -0.132 0.000 1.111 18 H CB 0.784 30.426 29.762 -0.201 0.000 1.633 18 H HN 0.423 nan 8.280 nan 0.000 0.576 19 V N -1.804 118.269 119.914 0.265 0.000 3.046 19 V HA 0.597 4.716 4.120 -0.000 0.000 0.316 19 V C -2.705 173.668 176.094 0.465 0.000 1.104 19 V CA -3.008 59.474 62.300 0.302 0.000 1.006 19 V CB 2.135 34.052 31.823 0.157 0.000 1.058 19 V HN -0.204 nan 8.190 nan 0.000 0.440 20 P HA 0.244 nan 4.420 nan 0.000 0.264 20 P C -1.007 176.382 177.300 0.149 0.000 1.179 20 P CA 0.327 63.520 63.100 0.155 0.000 0.763 20 P CB 0.219 31.946 31.700 0.045 0.000 0.806 21 L N 6.082 127.375 121.223 0.117 0.000 2.406 21 L HA 0.519 4.859 4.340 -0.000 0.000 0.270 21 L C -2.680 174.268 176.870 0.131 0.000 0.982 21 L CA -2.422 52.497 54.840 0.133 0.000 0.843 21 L CB 1.778 43.928 42.059 0.151 0.000 1.225 21 L HN 0.199 nan 8.230 nan 0.000 0.412 22 P HA 0.197 nan 4.420 nan 0.000 0.270 22 P C -2.571 174.774 177.300 0.076 0.000 1.223 22 P CA -1.005 62.150 63.100 0.091 0.000 0.785 22 P CB -0.149 31.591 31.700 0.066 0.000 0.923 23 P HA -0.042 nan 4.420 nan 0.000 0.253 23 P C -0.641 176.667 177.300 0.013 0.000 1.159 23 P CA 1.117 64.250 63.100 0.055 0.000 0.779 23 P CB -0.354 31.355 31.700 0.015 0.000 0.745 24 T N 2.077 116.642 114.554 0.019 0.000 2.855 24 T HA 0.345 4.695 4.350 -0.000 0.000 0.281 24 T C -0.050 174.466 174.700 -0.306 0.000 1.007 24 T CA -0.512 61.491 62.100 -0.162 0.000 1.009 24 T CB 1.145 69.891 68.868 -0.204 0.000 0.983 24 T HN 0.049 nan 8.240 nan 0.000 0.455 25 S N 2.383 117.835 115.700 -0.412 0.000 2.410 25 S HA 0.534 5.004 4.470 -0.000 0.000 0.304 25 S C -1.201 173.057 174.600 -0.570 0.000 1.095 25 S CA -0.581 57.402 58.200 -0.363 0.000 1.089 25 S CB -0.264 62.815 63.200 -0.201 0.000 0.968 25 S HN 0.486 nan 8.310 nan 0.000 0.480 26 Y N 4.137 124.260 120.300 -0.294 0.000 2.496 26 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 26 Y C -1.465 174.245 175.900 -0.318 0.000 1.140 26 Y CA -2.078 55.781 58.100 -0.401 0.000 1.166 26 Y CB 0.412 38.365 38.460 -0.846 0.000 1.249 26 Y HN 0.418 nan 8.280 nan 0.000 0.479 27 P HA -0.265 nan 4.420 nan 0.000 0.216 27 P C 0.630 177.948 177.300 0.030 0.000 1.157 27 P CA 2.902 66.001 63.100 -0.001 0.000 0.880 27 P CB 0.209 31.932 31.700 0.039 0.000 0.791 28 A N -2.806 120.042 122.820 0.046 0.000 2.348 28 A HA 0.407 4.727 4.320 -0.000 0.000 0.224 28 A C 0.423 178.244 177.584 0.394 0.000 1.227 28 A CA 0.027 52.209 52.037 0.242 0.000 0.885 28 A CB -0.472 18.762 19.000 0.391 0.000 0.933 28 A HN 0.303 nan 8.150 nan 0.000 0.506 29 F N -3.644 116.452 119.950 0.243 0.000 2.842 29 F HA 0.573 5.099 4.527 -0.000 0.000 0.319 29 F C -2.305 173.650 175.800 0.259 0.000 1.159 29 F CA -1.752 56.374 58.000 0.211 0.000 0.902 29 F CB 0.439 39.524 39.000 0.142 0.000 1.311 29 F HN -0.203 nan 8.300 nan 0.000 0.453 30 D N 1.691 122.339 120.400 0.412 0.000 2.391 30 D HA 0.633 5.273 4.640 -0.000 0.000 0.245 30 D C -0.837 175.775 176.300 0.521 0.000 1.069 30 D CA -0.122 54.075 54.000 0.329 0.000 0.831 30 D CB 2.029 42.938 40.800 0.181 0.000 1.204 30 D HN 0.958 nan 8.370 nan 0.000 0.503 31 A N 1.104 124.260 122.820 0.559 0.000 2.355 31 A HA 0.894 5.214 4.320 -0.000 0.000 0.324 31 A C -1.020 176.754 177.584 0.317 0.000 1.117 31 A CA -0.641 51.693 52.037 0.494 0.000 0.785 31 A CB 1.747 21.181 19.000 0.723 0.000 1.254 31 A HN 0.569 nan 8.150 nan 0.000 0.453 32 A N 1.316 124.261 122.820 0.209 0.000 2.488 32 A HA 0.737 5.057 4.320 -0.000 0.000 0.298 32 A C -1.158 176.462 177.584 0.059 0.000 1.044 32 A CA -0.294 51.827 52.037 0.138 0.000 0.693 32 A CB 0.858 19.933 19.000 0.125 0.000 1.272 32 A HN 0.795 nan 8.150 nan 0.000 0.402 33 I N 1.371 121.953 120.570 0.021 0.000 2.533 33 I HA 0.629 4.799 4.170 -0.000 0.000 0.290 33 I C -1.268 174.819 176.117 -0.051 0.000 1.056 33 I CA -0.432 60.775 61.300 -0.154 0.000 1.057 33 I CB 2.075 39.831 38.000 -0.406 0.000 1.240 33 I HN 0.645 nan 8.210 nan 0.000 0.423 34 F N 3.904 123.701 119.950 -0.255 0.000 2.591 34 F HA 0.664 5.191 4.527 -0.000 0.000 0.309 34 F C -0.440 175.285 175.800 -0.125 0.000 1.098 34 F CA -0.176 57.741 58.000 -0.139 0.000 0.937 34 F CB 2.272 41.225 39.000 -0.078 0.000 1.250 34 F HN 0.396 nan 8.300 nan 0.000 0.447 35 T N 3.074 117.310 114.554 -0.530 0.000 2.896 35 T HA 0.521 4.871 4.350 -0.000 0.000 0.297 35 T C -2.252 172.275 174.700 -0.288 0.000 1.108 35 T CA -0.375 61.592 62.100 -0.220 0.000 1.004 35 T CB 1.656 70.537 68.868 0.023 0.000 1.159 35 T HN 0.725 nan 8.240 nan 0.000 0.499 36 D N 1.991 122.351 120.400 -0.068 0.000 2.977 36 D HA 0.317 4.957 4.640 -0.000 0.000 0.220 36 D C 0.862 177.176 176.300 0.023 0.000 1.267 36 D CA -0.577 53.409 54.000 -0.023 0.000 0.884 36 D CB 1.362 42.199 40.800 0.062 0.000 1.667 36 D HN 0.468 nan 8.370 nan 0.000 0.536 37 I N 2.904 123.490 120.570 0.025 0.000 2.567 37 I HA 0.043 4.213 4.170 -0.000 0.000 0.257 37 I C 1.334 177.478 176.117 0.046 0.000 1.184 37 I CA 1.676 63.003 61.300 0.044 0.000 1.451 37 I CB -0.484 37.540 38.000 0.041 0.000 1.089 37 I HN 0.755 nan 8.210 nan 0.000 0.441 38 G N 0.200 109.025 108.800 0.043 0.000 2.561 38 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.289 38 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.289 38 G C 0.743 175.664 174.900 0.034 0.000 1.169 38 G CA 0.043 45.168 45.100 0.042 0.000 0.980 38 G HN 0.550 nan 8.290 nan 0.000 0.550 39 G N 0.268 109.088 108.800 0.033 0.000 3.126 39 G HA2 0.413 4.373 3.960 -0.000 0.000 0.224 39 G HA3 0.413 4.373 3.960 -0.000 0.000 0.224 39 G C 0.829 175.741 174.900 0.019 0.000 1.142 39 G CA 0.476 45.591 45.100 0.024 0.000 0.759 39 G HN 0.546 nan 8.290 nan 0.000 0.550 40 R N 0.677 121.193 120.500 0.028 0.000 2.615 40 R HA 0.229 4.568 4.340 -0.000 0.000 0.270 40 R C 1.293 177.583 176.300 -0.017 0.000 1.081 40 R CA -0.345 55.769 56.100 0.023 0.000 1.154 40 R CB 0.727 31.064 30.300 0.061 0.000 1.063 40 R HN 0.402 nan 8.270 nan 0.000 0.519 41 K N -0.079 120.269 120.400 -0.086 0.000 2.426 41 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 41 K C -0.032 176.364 176.600 -0.339 0.000 1.028 41 K CA 0.725 56.874 56.287 -0.230 0.000 1.047 41 K CB 0.315 32.609 32.500 -0.343 0.000 0.821 41 K HN 0.374 nan 8.250 nan 0.000 0.513 42 H N 0.516 119.613 119.070 0.045 0.000 2.851 42 H HA 0.222 4.778 4.556 -0.000 0.000 0.372 42 H C -1.463 173.896 175.328 0.051 0.000 1.158 42 H CA -0.900 55.176 56.048 0.046 0.000 1.159 42 H CB 1.994 31.788 29.762 0.054 0.000 1.757 42 H HN -0.032 nan 8.280 nan 0.000 0.546 43 Q N 1.731 121.645 119.800 0.190 0.000 2.368 43 Q HA 0.221 4.561 4.340 -0.000 0.000 0.256 43 Q C -0.125 175.940 176.000 0.108 0.000 0.980 43 Q CA 0.017 55.893 55.803 0.121 0.000 0.887 43 Q CB 0.531 29.320 28.738 0.084 0.000 1.221 43 Q HN 0.684 nan 8.270 nan 0.000 0.458 44 E N 2.267 122.539 120.200 0.119 0.000 2.526 44 E HA 0.128 4.478 4.350 -0.000 0.000 0.208 44 E C -0.599 176.077 176.600 0.127 0.000 0.997 44 E CA -0.144 56.322 56.400 0.111 0.000 0.961 44 E CB 0.695 30.474 29.700 0.133 0.000 1.030 44 E HN 0.568 nan 8.360 nan 0.000 0.483 45 D N 1.343 121.825 120.400 0.136 0.000 2.341 45 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 45 D C 0.172 176.577 176.300 0.175 0.000 1.106 45 D CA 0.263 54.368 54.000 0.174 0.000 0.905 45 D CB 0.778 41.681 40.800 0.171 0.000 1.202 45 D HN -0.183 nan 8.370 nan 0.000 0.426 46 R N 0.859 121.508 120.500 0.248 0.000 2.799 46 R HA 0.643 4.983 4.340 -0.000 0.000 0.270 46 R C -0.957 175.587 176.300 0.406 0.000 1.010 46 R CA -0.808 55.395 56.100 0.172 0.000 0.916 46 R CB 1.355 31.728 30.300 0.123 0.000 1.228 46 R HN 0.548 nan 8.270 nan 0.000 0.469 47 F N -2.538 117.626 119.950 0.356 0.000 2.713 47 F HA 0.720 5.247 4.527 -0.000 0.000 0.311 47 F C -1.110 174.950 175.800 0.433 0.000 1.141 47 F CA -0.796 57.379 58.000 0.290 0.000 0.939 47 F CB 1.923 40.979 39.000 0.092 0.000 1.325 47 F HN 0.232 nan 8.300 nan 0.000 0.453 48 T N 2.455 117.370 114.554 0.602 0.000 3.032 48 T HA 0.624 4.973 4.350 -0.000 0.000 0.312 48 T C -1.929 172.935 174.700 0.273 0.000 1.078 48 T CA -0.392 61.961 62.100 0.421 0.000 1.028 48 T CB 1.722 70.966 68.868 0.627 0.000 1.091 48 T HN 0.898 nan 8.240 nan 0.000 0.457 49 L N 2.719 123.984 121.223 0.071 0.000 2.406 49 L HA 0.765 5.105 4.340 -0.000 0.000 0.272 49 L C -0.932 175.871 176.870 -0.111 0.000 0.980 49 L CA -0.449 54.365 54.840 -0.043 0.000 0.831 49 L CB 1.304 43.354 42.059 -0.016 0.000 1.253 49 L HN 0.865 nan 8.230 nan 0.000 0.406 50 C N 8.145 127.354 119.300 -0.152 0.000 2.357 50 C HA 0.490 4.950 4.460 -0.000 0.000 0.300 50 C C -0.981 173.870 174.990 -0.232 0.000 1.074 50 C CA -1.592 57.343 59.018 -0.138 0.000 1.566 50 C CB 0.255 27.952 27.740 -0.071 0.000 1.791 50 C HN 0.798 nan 8.230 nan 0.000 0.415 51 P HA -0.189 nan 4.420 nan 0.000 0.216 51 P C 0.176 177.401 177.300 -0.126 0.000 1.150 51 P CA 1.520 64.410 63.100 -0.351 0.000 0.843 51 P CB 0.263 31.494 31.700 -0.782 0.000 0.787 52 Q N -0.583 119.180 119.800 -0.061 0.000 2.674 52 Q HA 0.250 4.590 4.340 -0.000 0.000 0.249 52 Q C 0.601 176.625 176.000 0.039 0.000 1.011 52 Q CA -0.439 55.381 55.803 0.027 0.000 0.734 52 Q CB 0.724 29.489 28.738 0.045 0.000 1.201 52 Q HN -0.165 nan 8.270 nan 0.000 0.498 53 L N 3.224 124.488 121.223 0.069 0.000 2.056 53 L HA 0.099 4.438 4.340 -0.000 0.000 0.207 53 L C 0.016 176.979 176.870 0.156 0.000 1.078 53 L CA 1.492 56.382 54.840 0.082 0.000 0.749 53 L CB 0.605 42.734 42.059 0.117 0.000 0.901 53 L HN 0.413 nan 8.230 nan 0.000 0.433 54 V N 1.405 121.438 119.914 0.197 0.000 2.334 54 V HA 0.335 4.455 4.120 -0.000 0.000 0.281 54 V C -2.175 173.992 176.094 0.121 0.000 1.016 54 V CA -1.768 60.649 62.300 0.195 0.000 0.832 54 V CB 0.679 32.628 31.823 0.210 0.000 0.999 54 V HN 0.111 nan 8.190 nan 0.000 0.439 55 P HA 0.138 nan 4.420 nan 0.000 0.263 55 P C 1.100 178.438 177.300 0.064 0.000 1.175 55 P CA 1.611 64.753 63.100 0.070 0.000 0.761 55 P CB 0.504 32.240 31.700 0.059 0.000 0.794 56 G N 2.066 110.900 108.800 0.056 0.000 2.199 56 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 56 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 56 G C 0.201 175.134 174.900 0.055 0.000 0.982 56 G CA -0.247 44.882 45.100 0.050 0.000 0.632 56 G HN 0.580 nan 8.290 nan 0.000 0.529 57 R N -0.138 120.404 120.500 0.070 0.000 2.778 57 R HA 0.578 4.918 4.340 -0.000 0.000 0.277 57 R C -0.733 175.622 176.300 0.092 0.000 0.977 57 R CA -0.751 55.396 56.100 0.078 0.000 0.950 57 R CB 1.074 31.427 30.300 0.088 0.000 1.165 57 R HN 0.016 nan 8.270 nan 0.000 0.474 58 D N 0.701 121.158 120.400 0.095 0.000 2.538 58 D HA 0.012 4.652 4.640 -0.000 0.000 0.231 58 D C -0.135 176.252 176.300 0.145 0.000 1.229 58 D CA 0.328 54.392 54.000 0.107 0.000 0.828 58 D CB 0.638 41.487 40.800 0.082 0.000 1.035 58 D HN 0.553 nan 8.370 nan 0.000 0.495 59 D N -0.879 119.616 120.400 0.158 0.000 2.540 59 D HA 0.036 4.676 4.640 -0.000 0.000 0.229 59 D C -0.048 176.391 176.300 0.232 0.000 1.250 59 D CA -0.239 53.877 54.000 0.193 0.000 0.817 59 D CB -0.563 40.321 40.800 0.140 0.000 1.060 59 D HN -0.132 nan 8.370 nan 0.000 0.508 60 C N 1.114 120.555 119.300 0.235 0.000 2.369 60 C HA 0.962 5.422 4.460 -0.000 0.000 0.322 60 C C 0.090 175.220 174.990 0.233 0.000 1.258 60 C CA -0.385 58.792 59.018 0.266 0.000 1.487 60 C CB 0.589 28.503 27.740 0.290 0.000 2.165 60 C HN 0.540 nan 8.230 nan 0.000 0.483 61 A N 2.492 125.435 122.820 0.205 0.000 2.609 61 A HA 0.886 5.205 4.320 -0.000 0.000 0.291 61 A C -1.708 175.834 177.584 -0.069 0.000 1.096 61 A CA -0.380 51.662 52.037 0.008 0.000 0.684 61 A CB 1.169 20.122 19.000 -0.077 0.000 1.282 61 A HN 0.813 nan 8.150 nan 0.000 0.412 62 F N 0.516 120.182 119.950 -0.473 0.000 2.520 62 F HA 0.838 5.365 4.527 -0.000 0.000 0.322 62 F C -1.762 173.634 175.800 -0.672 0.000 1.103 62 F CA -1.043 56.731 58.000 -0.376 0.000 0.926 62 F CB 1.379 40.236 39.000 -0.239 0.000 1.154 62 F HN 0.423 nan 8.300 nan 0.000 0.453 63 F N 3.364 122.771 119.950 -0.905 0.000 2.540 63 F HA 0.767 5.294 4.527 -0.000 0.000 0.317 63 F C 0.215 175.484 175.800 -0.886 0.000 1.104 63 F CA -1.009 56.605 58.000 -0.643 0.000 0.913 63 F CB 2.374 41.116 39.000 -0.430 0.000 1.170 63 F HN 0.686 nan 8.300 nan 0.000 0.450 64 G N 1.425 110.040 108.800 -0.309 0.000 2.768 64 G HA2 0.605 4.564 3.960 -0.000 0.000 0.297 64 G HA3 0.605 4.564 3.960 -0.000 0.000 0.297 64 G C -2.346 172.269 174.900 -0.475 0.000 1.430 64 G CA -0.712 44.176 45.100 -0.352 0.000 1.030 64 G HN 0.525 nan 8.290 nan 0.000 0.553 65 V N 1.072 120.519 119.914 -0.777 0.000 2.789 65 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 65 V C -1.211 174.349 176.094 -0.891 0.000 1.073 65 V CA -0.803 61.146 62.300 -0.585 0.000 0.921 65 V CB 1.739 33.453 31.823 -0.182 0.000 1.009 65 V HN 0.641 nan 8.190 nan 0.000 0.426 66 F N 1.464 121.533 119.950 0.199 0.000 2.539 66 F HA 0.496 5.023 4.527 -0.000 0.000 0.318 66 F C -0.278 175.607 175.800 0.142 0.000 1.135 66 F CA -0.829 57.273 58.000 0.171 0.000 0.915 66 F CB 1.662 40.755 39.000 0.155 0.000 1.176 66 F HN 0.400 nan 8.300 nan 0.000 0.440 67 D N 2.483 123.040 120.400 0.261 0.000 2.443 67 D HA 0.354 4.993 4.640 -0.000 0.000 0.221 67 D C 0.231 176.670 176.300 0.232 0.000 1.097 67 D CA 0.035 54.157 54.000 0.202 0.000 0.865 67 D CB 1.114 41.999 40.800 0.142 0.000 1.034 67 D HN 0.718 nan 8.370 nan 0.000 0.511 68 G N 1.775 110.710 108.800 0.224 0.000 2.507 68 G HA2 0.482 4.442 3.960 -0.000 0.000 0.271 68 G HA3 0.482 4.442 3.960 -0.000 0.000 0.271 68 G C -0.344 174.694 174.900 0.228 0.000 1.189 68 G CA -0.216 45.017 45.100 0.221 0.000 0.859 68 G HN 0.391 nan 8.290 nan 0.000 0.542 69 T N -1.687 113.011 114.554 0.240 0.000 2.889 69 T HA 0.380 4.729 4.350 -0.000 0.000 0.315 69 T C -0.252 174.566 174.700 0.197 0.000 1.291 69 T CA 0.357 62.590 62.100 0.220 0.000 1.028 69 T CB 1.239 70.256 68.868 0.248 0.000 1.235 69 T HN 1.513 nan 8.240 nan 0.000 0.491 70 V N 2.058 122.071 119.914 0.166 0.000 6.263 70 V HA 0.094 4.214 4.120 -0.000 0.000 0.332 70 V C 0.883 177.062 176.094 0.142 0.000 0.485 70 V CA 1.263 63.654 62.300 0.152 0.000 0.671 70 V CB -2.360 29.572 31.823 0.182 0.000 0.280 70 V HN 1.980 nan 8.190 nan 0.000 1.039 71 G N 1.423 110.294 108.800 0.119 0.000 2.685 71 G HA2 0.171 4.130 3.960 -0.000 0.000 0.387 71 G HA3 0.171 4.130 3.960 -0.000 0.000 0.387 71 G C -0.237 174.722 174.900 0.099 0.000 1.324 71 G CA 0.569 45.716 45.100 0.078 0.000 0.878 71 G HN 1.567 nan 8.290 nan 0.000 0.527 72 D N -1.631 118.811 120.400 0.070 0.000 2.431 72 D HA 0.258 4.897 4.640 -0.000 0.000 0.213 72 D C 1.513 177.844 176.300 0.052 0.000 1.130 72 D CA 0.374 54.410 54.000 0.059 0.000 0.834 72 D CB 0.003 40.808 40.800 0.008 0.000 0.985 72 D HN 0.394 nan 8.370 nan 0.000 0.504 73 F N 2.153 122.090 119.950 -0.021 0.000 2.120 73 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 73 F C 2.254 178.024 175.800 -0.049 0.000 1.095 73 F CA 1.972 59.949 58.000 -0.038 0.000 1.249 73 F CB -0.203 38.783 39.000 -0.025 0.000 0.995 73 F HN 0.087 nan 8.300 nan 0.000 0.480 74 A N -0.298 122.571 122.820 0.082 0.000 1.855 74 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 74 A C 2.352 179.839 177.584 -0.162 0.000 1.191 74 A CA 2.172 54.206 52.037 -0.006 0.000 0.613 74 A CB -1.389 17.708 19.000 0.160 0.000 0.829 74 A HN 0.499 nan 8.150 nan 0.000 0.442 75 S N -0.132 115.524 115.700 -0.073 0.000 2.387 75 S HA -0.162 4.307 4.470 -0.000 0.000 0.226 75 S C 1.799 176.257 174.600 -0.237 0.000 1.026 75 S CA 1.462 59.599 58.200 -0.105 0.000 0.972 75 S CB -0.374 62.875 63.200 0.081 0.000 0.814 75 S HN 0.542 nan 8.310 nan 0.000 0.477 76 E N 2.450 122.511 120.200 -0.233 0.000 2.110 76 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 76 E C 1.846 178.201 176.600 -0.408 0.000 0.988 76 E CA 1.559 57.786 56.400 -0.287 0.000 0.804 76 E CB -0.409 29.144 29.700 -0.245 0.000 0.745 76 E HN 0.567 nan 8.360 nan 0.000 0.458 77 N N -0.424 117.966 118.700 -0.516 0.000 2.305 77 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 77 N C 1.746 176.937 175.510 -0.533 0.000 1.019 77 N CA 1.022 53.742 53.050 -0.550 0.000 0.869 77 N CB -0.171 37.880 38.487 -0.726 0.000 1.000 77 N HN 0.116 nan 8.380 nan 0.000 0.431 78 V N 3.330 122.878 119.914 -0.609 0.000 2.759 78 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 78 V C 2.368 177.951 176.094 -0.851 0.000 1.080 78 V CA 1.550 63.376 62.300 -0.789 0.000 1.101 78 V CB -0.432 30.760 31.823 -1.052 0.000 0.698 78 V HN 0.396 nan 8.190 nan 0.000 0.477 79 K N -0.768 119.167 120.400 -0.774 0.000 2.211 79 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 79 K C 1.162 177.576 176.600 -0.310 0.000 1.050 79 K CA 1.889 57.854 56.287 -0.537 0.000 0.945 79 K CB -0.322 32.015 32.500 -0.273 0.000 0.732 79 K HN 0.428 nan 8.250 nan 0.000 0.451 80 D N 0.593 120.750 120.400 -0.404 0.000 2.339 80 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 80 D C 1.534 177.663 176.300 -0.285 0.000 1.050 80 D CA 0.352 54.163 54.000 -0.316 0.000 0.856 80 D CB 0.435 41.031 40.800 -0.339 0.000 0.922 80 D HN 0.288 nan 8.370 nan 0.000 0.518 81 L N 0.140 121.151 121.223 -0.354 0.000 2.500 81 L HA 0.010 4.350 4.340 -0.000 0.000 0.219 81 L C 2.495 179.159 176.870 -0.344 0.000 1.057 81 L CA 0.118 54.759 54.840 -0.332 0.000 0.854 81 L CB -0.193 41.646 42.059 -0.366 0.000 1.078 81 L HN -0.118 nan 8.230 nan 0.000 0.480 82 V N -2.277 117.400 119.914 -0.395 0.000 2.231 82 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 82 V C 2.269 178.035 176.094 -0.548 0.000 1.054 82 V CA 1.942 63.997 62.300 -0.407 0.000 1.015 82 V CB -1.180 30.479 31.823 -0.273 0.000 0.638 82 V HN 0.167 nan 8.190 nan 0.000 0.444 83 V N 1.032 120.548 119.914 -0.663 0.000 2.261 83 V HA -0.124 3.995 4.120 -0.000 0.000 0.246 83 V C 0.603 176.440 176.094 -0.429 0.000 1.047 83 V CA 2.872 64.769 62.300 -0.671 0.000 1.015 83 V CB -2.066 29.430 31.823 -0.545 0.000 0.642 83 V HN 0.481 nan 8.190 nan 0.000 0.446 84 P HA -0.161 nan 4.420 nan 0.000 0.215 84 P C 1.818 178.995 177.300 -0.204 0.000 1.153 84 P CA 1.254 64.223 63.100 -0.218 0.000 0.853 84 P CB -0.073 31.522 31.700 -0.175 0.000 0.788 85 Q N -1.013 118.656 119.800 -0.218 0.000 2.119 85 Q HA -0.122 4.217 4.340 -0.000 0.000 0.201 85 Q C 2.115 178.015 176.000 -0.167 0.000 0.972 85 Q CA 1.050 56.755 55.803 -0.163 0.000 0.847 85 Q CB -1.195 27.452 28.738 -0.152 0.000 0.903 85 Q HN 0.235 nan 8.270 nan 0.000 0.433 86 L N 1.166 122.226 121.223 -0.272 0.000 2.046 86 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 86 L C 2.038 178.676 176.870 -0.387 0.000 1.077 86 L CA 1.493 56.140 54.840 -0.323 0.000 0.747 86 L CB -0.498 41.262 42.059 -0.498 0.000 0.896 86 L HN 0.307 nan 8.230 nan 0.000 0.432 87 I N -4.312 115.997 120.570 -0.435 0.000 3.684 87 I HA 0.075 4.245 4.170 -0.000 0.000 0.304 87 I C 1.557 177.687 176.117 0.022 0.000 1.278 87 I CA 0.566 61.683 61.300 -0.304 0.000 1.272 87 I CB -0.334 37.512 38.000 -0.256 0.000 1.029 87 I HN 0.054 nan 8.210 nan 0.000 0.458 88 S N 0.598 116.286 115.700 -0.020 0.000 2.439 88 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 88 S C 1.156 175.794 174.600 0.063 0.000 1.029 88 S CA 0.389 58.601 58.200 0.020 0.000 0.946 88 S CB -0.113 63.075 63.200 -0.020 0.000 0.797 88 S HN 0.649 nan 8.310 nan 0.000 0.504 89 S N 2.590 118.335 115.700 0.075 0.000 2.558 89 S HA 0.038 4.508 4.470 -0.000 0.000 0.293 89 S C -1.940 172.745 174.600 0.142 0.000 1.292 89 S CA -0.914 57.350 58.200 0.107 0.000 1.063 89 S CB 0.684 63.962 63.200 0.130 0.000 0.831 89 S HN 0.008 nan 8.310 nan 0.000 0.499 90 P HA 0.069 nan 4.420 nan 0.000 0.223 90 P C 1.205 178.560 177.300 0.090 0.000 1.151 90 P CA 1.158 64.306 63.100 0.080 0.000 0.787 90 P CB -0.033 31.698 31.700 0.053 0.000 0.788 91 A N -1.156 121.736 122.820 0.119 0.000 1.930 91 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 91 A C 2.131 179.814 177.584 0.166 0.000 1.175 91 A CA 0.934 53.046 52.037 0.124 0.000 0.627 91 A CB -1.774 17.312 19.000 0.143 0.000 0.815 91 A HN 0.297 nan 8.150 nan 0.000 0.443 92 W N 0.692 122.006 121.300 0.025 0.000 2.418 92 W HA -0.153 4.507 4.660 -0.000 0.000 0.292 92 W C 2.024 178.557 176.519 0.022 0.000 1.213 92 W CA 1.532 58.894 57.345 0.027 0.000 1.283 92 W CB -0.174 29.300 29.460 0.023 0.000 1.119 92 W HN 0.512 nan 8.180 nan 0.000 0.542 93 Q N 0.339 120.180 119.800 0.067 0.000 2.135 93 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 93 Q C 1.916 177.849 176.000 -0.111 0.000 0.981 93 Q CA 1.851 57.637 55.803 -0.028 0.000 0.856 93 Q CB -0.427 28.331 28.738 0.034 0.000 0.902 93 Q HN 0.401 nan 8.270 nan 0.000 0.425 94 E N 0.028 120.177 120.200 -0.084 0.000 2.204 94 E HA -0.145 4.204 4.350 -0.000 0.000 0.195 94 E C 2.041 178.541 176.600 -0.167 0.000 0.990 94 E CA 1.175 57.519 56.400 -0.092 0.000 0.821 94 E CB 0.074 29.744 29.700 -0.049 0.000 0.750 94 E HN 0.211 nan 8.360 nan 0.000 0.477 95 V N 0.907 120.639 119.914 -0.303 0.000 2.407 95 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 95 V C 2.350 178.197 176.094 -0.412 0.000 1.041 95 V CA 1.777 63.826 62.300 -0.418 0.000 1.040 95 V CB -0.557 30.810 31.823 -0.761 0.000 0.671 95 V HN 0.246 nan 8.190 nan 0.000 0.455 96 T N -0.032 114.228 114.554 -0.489 0.000 2.652 96 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 96 T C 0.869 175.476 174.700 -0.154 0.000 1.039 96 T CA 1.132 63.052 62.100 -0.300 0.000 1.153 96 T CB -0.221 68.516 68.868 -0.218 0.000 0.863 96 T HN 0.639 nan 8.240 nan 0.000 0.428 100 R N 1.501 121.980 120.500 -0.036 0.000 2.200 100 R HA 0.052 4.391 4.340 -0.000 0.000 0.208 100 R C 1.255 177.547 176.300 -0.013 0.000 1.033 100 R CA 0.950 57.039 56.100 -0.019 0.000 1.000 100 R CB 0.317 30.604 30.300 -0.021 0.000 0.906 100 R HN 0.486 nan 8.270 nan 0.000 0.462 101 S N -0.469 115.220 115.700 -0.018 0.000 2.625 101 S HA -0.030 4.440 4.470 -0.000 0.000 0.262 101 S C 0.774 175.371 174.600 -0.006 0.000 1.223 101 S CA -0.243 57.950 58.200 -0.012 0.000 0.993 101 S CB 0.843 64.033 63.200 -0.016 0.000 1.051 101 S HN 0.190 nan 8.310 nan 0.000 0.562 102 D N -0.457 119.941 120.400 -0.004 0.000 2.317 102 D HA -0.002 4.638 4.640 -0.000 0.000 0.211 102 D C 0.319 176.620 176.300 0.001 0.000 0.966 102 D CA -0.014 53.986 54.000 -0.000 0.000 0.876 102 D CB -0.576 40.224 40.800 -0.000 0.000 0.927 102 D HN 0.376 nan 8.370 nan 0.000 0.519 103 V N 2.600 122.513 119.914 -0.002 0.000 2.931 103 V HA -0.064 4.056 4.120 -0.000 0.000 0.290 103 V C -1.575 174.522 176.094 0.006 0.000 1.315 103 V CA -0.122 62.178 62.300 0.000 0.000 1.393 103 V CB -0.217 31.604 31.823 -0.004 0.000 0.887 103 V HN 0.320 nan 8.190 nan 0.000 0.520 104 P HA 0.312 nan 4.420 nan 0.000 0.282 104 P C 0.386 177.698 177.300 0.020 0.000 1.249 104 P CA -0.202 62.905 63.100 0.012 0.000 0.806 104 P CB 1.572 33.279 31.700 0.011 0.000 0.984 105 A N 2.969 125.802 122.820 0.022 0.000 1.958 105 A HA -0.187 4.132 4.320 -0.000 0.000 0.221 105 A C 2.069 179.678 177.584 0.041 0.000 1.178 105 A CA 2.474 54.530 52.037 0.031 0.000 0.642 105 A CB -1.824 17.189 19.000 0.023 0.000 0.816 105 A HN 0.624 nan 8.150 nan 0.000 0.453 106 T N -0.932 113.641 114.554 0.032 0.000 2.737 106 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 106 T C 1.878 176.600 174.700 0.036 0.000 1.038 106 T CA 1.423 63.544 62.100 0.035 0.000 1.144 106 T CB -0.205 68.677 68.868 0.024 0.000 0.866 106 T HN 0.699 nan 8.240 nan 0.000 0.434 107 E N 0.414 120.629 120.200 0.025 0.000 2.110 107 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 107 E C 2.235 178.848 176.600 0.021 0.000 0.988 107 E CA 0.788 57.198 56.400 0.017 0.000 0.804 107 E CB -0.068 29.637 29.700 0.008 0.000 0.745 107 E HN 0.209 nan 8.360 nan 0.000 0.458 108 V N 1.438 121.374 119.914 0.036 0.000 2.255 108 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 108 V C 1.573 177.723 176.094 0.093 0.000 1.051 108 V CA 2.363 64.694 62.300 0.052 0.000 1.018 108 V CB -0.488 31.377 31.823 0.069 0.000 0.641 108 V HN 0.269 nan 8.190 nan 0.000 0.445 109 D N -1.094 119.397 120.400 0.151 0.000 2.350 109 D HA -0.118 4.522 4.640 -0.000 0.000 0.216 109 D C 2.108 178.473 176.300 0.108 0.000 0.968 109 D CA 0.777 54.938 54.000 0.267 0.000 0.894 109 D CB 0.065 41.030 40.800 0.275 0.000 0.909 109 D HN 0.587 nan 8.370 nan 0.000 0.520 110 E N -0.027 120.194 120.200 0.036 0.000 2.166 110 E HA -0.020 4.329 4.350 -0.000 0.000 0.192 110 E C 1.435 178.002 176.600 -0.055 0.000 0.967 110 E CA 0.512 56.909 56.400 -0.004 0.000 0.840 110 E CB 0.341 30.045 29.700 0.006 0.000 0.795 110 E HN 0.083 nan 8.360 nan 0.000 0.470 111 K N 0.120 120.484 120.400 -0.060 0.000 2.202 111 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 111 K C 2.073 178.596 176.600 -0.129 0.000 1.051 111 K CA 0.136 56.377 56.287 -0.076 0.000 0.977 111 K CB -0.034 32.437 32.500 -0.048 0.000 0.792 111 K HN 0.019 nan 8.250 nan 0.000 0.469 112 L N 2.607 123.733 121.223 -0.163 0.000 2.034 112 L HA -0.194 4.146 4.340 -0.000 0.000 0.217 112 L C -1.172 175.511 176.870 -0.312 0.000 1.077 112 L CA 2.146 56.853 54.840 -0.223 0.000 0.769 112 L CB -1.107 40.824 42.059 -0.213 0.000 0.890 112 L HN 0.019 nan 8.230 nan 0.000 0.435 113 P HA -0.239 nan 4.420 nan 0.000 0.215 113 P C 1.542 178.744 177.300 -0.163 0.000 1.163 113 P CA 1.651 64.515 63.100 -0.392 0.000 0.894 113 P CB -0.050 31.414 31.700 -0.394 0.000 0.791 114 Q N -0.339 119.388 119.800 -0.123 0.000 2.084 114 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 114 Q C 2.049 178.034 176.000 -0.025 0.000 0.978 114 Q CA 1.638 57.407 55.803 -0.055 0.000 0.844 114 Q CB -1.327 27.384 28.738 -0.046 0.000 0.898 114 Q HN 0.161 nan 8.270 nan 0.000 0.426 115 L N -0.400 120.799 121.223 -0.039 0.000 2.042 115 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 115 L C 2.345 179.247 176.870 0.052 0.000 1.076 115 L CA 1.095 55.931 54.840 -0.006 0.000 0.749 115 L CB -0.489 41.544 42.059 -0.044 0.000 0.893 115 L HN 0.279 nan 8.230 nan 0.000 0.432 116 L N -0.821 120.430 121.223 0.046 0.000 2.027 116 L HA -0.230 4.110 4.340 -0.000 0.000 0.206 116 L C 2.469 179.430 176.870 0.150 0.000 1.074 116 L CA 1.327 56.255 54.840 0.147 0.000 0.745 116 L CB -0.795 41.337 42.059 0.121 0.000 0.898 116 L HN 0.379 nan 8.230 nan 0.000 0.433 117 D N 0.208 120.658 120.400 0.084 0.000 2.127 117 D HA -0.302 4.338 4.640 -0.000 0.000 0.190 117 D C 2.100 178.463 176.300 0.105 0.000 1.000 117 D CA 2.048 56.099 54.000 0.084 0.000 0.839 117 D CB 0.089 40.912 40.800 0.039 0.000 0.955 117 D HN 0.224 nan 8.370 nan 0.000 0.446 118 Q N 0.515 120.367 119.800 0.087 0.000 2.096 118 Q HA -0.107 4.232 4.340 -0.000 0.000 0.204 118 Q C 1.998 178.079 176.000 0.134 0.000 0.982 118 Q CA 2.413 58.271 55.803 0.092 0.000 0.850 118 Q CB -0.684 28.095 28.738 0.069 0.000 0.901 118 Q HN 0.322 nan 8.270 nan 0.000 0.422 119 A N -0.616 122.310 122.820 0.177 0.000 1.883 119 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 119 A C 2.287 179.998 177.584 0.212 0.000 1.186 119 A CA 1.814 53.993 52.037 0.238 0.000 0.624 119 A CB -0.949 18.292 19.000 0.402 0.000 0.822 119 A HN 0.289 nan 8.150 nan 0.000 0.444 120 V N 0.227 120.281 119.914 0.232 0.000 2.343 120 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 120 V C 2.278 178.575 176.094 0.338 0.000 1.051 120 V CA 2.484 64.959 62.300 0.291 0.000 1.036 120 V CB -0.876 31.129 31.823 0.304 0.000 0.654 120 V HN 0.726 nan 8.190 nan 0.000 0.451 121 D N -0.462 120.073 120.400 0.225 0.000 2.104 121 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 121 D C 0.933 177.348 176.300 0.192 0.000 0.994 121 D CA 1.018 55.127 54.000 0.182 0.000 0.830 121 D CB -0.018 40.841 40.800 0.098 0.000 0.959 121 D HN 0.460 nan 8.370 nan 0.000 0.452 125 K N 0.846 121.411 120.400 0.274 0.000 2.025 125 K HA -0.085 4.234 4.320 -0.000 0.000 0.207 125 K C 1.251 177.933 176.600 0.136 0.000 1.049 125 K CA 1.703 58.095 56.287 0.175 0.000 0.933 125 K CB -0.159 32.408 32.500 0.112 0.000 0.714 125 K HN 0.220 nan 8.250 nan 0.000 0.438 126 N N 0.940 119.700 118.700 0.100 0.000 2.166 126 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 126 N C 1.712 177.237 175.510 0.026 0.000 1.019 126 N CA 1.386 54.465 53.050 0.048 0.000 0.856 126 N CB -0.291 38.209 38.487 0.022 0.000 0.993 126 N HN 0.195 nan 8.380 nan 0.000 0.426 127 A N 0.803 123.644 122.820 0.034 0.000 1.898 127 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 127 A C 2.044 179.622 177.584 -0.010 0.000 1.181 127 A CA 1.719 53.715 52.037 -0.068 0.000 0.620 127 A CB -0.625 18.269 19.000 -0.176 0.000 0.819 127 A HN 0.243 nan 8.150 nan 0.000 0.442 128 D N -0.244 120.297 120.400 0.236 0.000 2.144 128 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 128 D C 1.730 178.109 176.300 0.132 0.000 0.978 128 D CA 1.354 55.533 54.000 0.299 0.000 0.833 128 D CB -0.118 40.918 40.800 0.393 0.000 0.961 128 D HN 0.344 nan 8.370 nan 0.000 0.470 129 N N 0.436 119.190 118.700 0.090 0.000 2.120 129 N HA -0.166 4.573 4.740 -0.000 0.000 0.188 129 N C 1.650 177.173 175.510 0.021 0.000 1.024 129 N CA 0.804 53.884 53.050 0.049 0.000 0.852 129 N CB -0.361 38.148 38.487 0.036 0.000 1.003 129 N HN 0.469 nan 8.380 nan 0.000 0.424 130 E N 0.419 120.618 120.200 -0.003 0.000 2.077 130 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 130 E C 1.951 178.534 176.600 -0.028 0.000 0.989 130 E CA 0.622 57.005 56.400 -0.029 0.000 0.800 130 E CB -0.043 29.617 29.700 -0.067 0.000 0.746 130 E HN 0.113 nan 8.360 nan 0.000 0.452 131 L N 0.382 121.581 121.223 -0.041 0.000 2.083 131 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 131 L C 2.190 179.100 176.870 0.065 0.000 1.083 131 L CA 1.238 56.062 54.840 -0.026 0.000 0.752 131 L CB -0.266 41.742 42.059 -0.086 0.000 0.899 131 L HN 0.027 nan 8.230 nan 0.000 0.433 132 V N -0.527 119.425 119.914 0.063 0.000 2.427 132 V HA -0.195 3.924 4.120 -0.000 0.000 0.248 132 V C 1.730 177.847 176.094 0.039 0.000 1.051 132 V CA 1.141 63.478 62.300 0.062 0.000 1.048 132 V CB -0.745 31.108 31.823 0.050 0.000 0.666 132 V HN 0.386 nan 8.190 nan 0.000 0.456 136 E N 1.661 121.830 120.200 -0.051 0.000 2.072 136 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 136 E C 2.023 178.585 176.600 -0.064 0.000 0.985 136 E CA 1.766 58.131 56.400 -0.058 0.000 0.801 136 E CB -0.119 29.559 29.700 -0.035 0.000 0.750 136 E HN 0.536 nan 8.360 nan 0.000 0.452 137 Q N -0.415 119.355 119.800 -0.049 0.000 2.119 137 Q HA -0.029 4.311 4.340 -0.000 0.000 0.201 137 Q C 1.856 177.811 176.000 -0.075 0.000 0.972 137 Q CA 0.929 56.705 55.803 -0.046 0.000 0.847 137 Q CB -0.062 28.665 28.738 -0.019 0.000 0.903 137 Q HN 0.314 nan 8.270 nan 0.000 0.433 138 L N 0.530 121.675 121.223 -0.129 0.000 2.653 138 L HA 0.123 4.462 4.340 -0.000 0.000 0.231 138 L C -0.433 176.306 176.870 -0.219 0.000 1.153 138 L CA 0.005 54.732 54.840 -0.188 0.000 0.933 138 L CB -0.293 41.587 42.059 -0.298 0.000 1.175 138 L HN 0.244 nan 8.230 nan 0.000 0.473 139 N N 0.740 119.336 118.700 -0.174 0.000 2.688 139 N HA -0.183 4.557 4.740 -0.000 0.000 0.258 139 N C -0.698 174.696 175.510 -0.193 0.000 1.016 139 N CA 0.278 53.238 53.050 -0.151 0.000 0.747 139 N CB -0.444 37.981 38.487 -0.103 0.000 0.895 139 N HN 0.233 nan 8.380 nan 0.000 0.543 140 K N 1.018 121.259 120.400 -0.265 0.000 2.290 140 K HA 0.123 4.442 4.320 -0.000 0.000 0.250 140 K C -0.037 176.461 176.600 -0.171 0.000 1.092 140 K CA -0.448 55.676 56.287 -0.271 0.000 1.006 140 K CB 1.076 33.269 32.500 -0.511 0.000 1.549 140 K HN 0.143 nan 8.250 nan 0.000 0.436 141 D N 0.590 120.890 120.400 -0.165 0.000 2.144 141 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 141 D C 0.770 176.761 176.300 -0.516 0.000 0.978 141 D CA 1.743 55.536 54.000 -0.346 0.000 0.833 141 D CB 0.145 40.693 40.800 -0.420 0.000 0.961 141 D HN 0.505 nan 8.370 nan 0.000 0.470 142 Y N -0.111 120.219 120.300 0.049 0.000 2.527 142 Y HA 0.449 4.999 4.550 -0.000 0.000 0.247 142 Y C 0.585 176.548 175.900 0.105 0.000 1.138 142 Y CA -0.641 57.508 58.100 0.082 0.000 1.228 142 Y CB 0.122 38.630 38.460 0.080 0.000 1.252 142 Y HN -0.206 nan 8.280 nan 0.000 0.531 143 A N 1.052 123.993 122.820 0.201 0.000 2.561 143 A HA 0.374 4.694 4.320 -0.000 0.000 0.251 143 A C 0.368 178.100 177.584 0.246 0.000 1.062 143 A CA 0.798 52.969 52.037 0.224 0.000 0.761 143 A CB -0.217 18.931 19.000 0.247 0.000 0.986 143 A HN 0.241 nan 8.150 nan 0.000 0.510 144 S N 0.485 116.343 115.700 0.263 0.000 2.697 144 S HA 0.860 5.330 4.470 -0.000 0.000 0.289 144 S C -0.425 174.364 174.600 0.316 0.000 1.149 144 S CA -0.315 58.066 58.200 0.301 0.000 0.850 144 S CB 1.943 65.346 63.200 0.339 0.000 1.151 144 S HN 1.347 nan 8.310 nan 0.000 0.491 145 S N 1.067 116.982 115.700 0.358 0.000 2.548 145 S HA 0.564 5.033 4.470 -0.000 0.000 0.278 145 S C -0.358 174.413 174.600 0.284 0.000 1.150 145 S CA -0.478 57.919 58.200 0.329 0.000 0.907 145 S CB 0.802 64.177 63.200 0.291 0.000 1.108 145 S HN 0.948 nan 8.310 nan 0.000 0.459 146 T N 1.176 115.797 114.554 0.112 0.000 2.729 146 T HA 0.751 5.100 4.350 -0.000 0.000 0.298 146 T C 0.278 175.141 174.700 0.273 0.000 1.013 146 T CA -0.234 61.824 62.100 -0.069 0.000 0.957 146 T CB 1.114 69.839 68.868 -0.239 0.000 1.130 146 T HN 1.144 nan 8.240 nan 0.000 0.526 147 S N -0.695 115.147 115.700 0.237 0.000 2.556 147 S HA 0.525 4.995 4.470 -0.000 0.000 0.280 147 S C -1.590 173.180 174.600 0.284 0.000 1.141 147 S CA -0.474 57.971 58.200 0.408 0.000 0.883 147 S CB 0.899 64.548 63.200 0.749 0.000 1.103 147 S HN 1.653 nan 8.310 nan 0.000 0.453 148 V N 1.515 121.519 119.914 0.150 0.000 2.668 148 V HA 0.966 5.086 4.120 -0.000 0.000 0.304 148 V C -0.427 175.690 176.094 0.040 0.000 1.071 148 V CA -0.233 62.141 62.300 0.122 0.000 0.894 148 V CB 0.958 32.794 31.823 0.023 0.000 1.008 148 V HN 1.124 nan 8.190 nan 0.000 0.425 149 T N 0.996 115.626 114.554 0.127 0.000 2.903 149 T HA 0.943 5.292 4.350 -0.000 0.000 0.299 149 T C -0.465 174.225 174.700 -0.017 0.000 1.093 149 T CA -0.251 61.836 62.100 -0.022 0.000 1.002 149 T CB 1.995 70.947 68.868 0.139 0.000 1.127 149 T HN 2.102 nan 8.240 nan 0.000 0.488 150 A N 1.652 124.381 122.820 -0.151 0.000 2.381 150 A HA 0.715 5.035 4.320 -0.000 0.000 0.299 150 A C -0.929 176.678 177.584 0.039 0.000 1.049 150 A CA -0.781 51.252 52.037 -0.007 0.000 0.715 150 A CB 1.618 20.599 19.000 -0.031 0.000 1.222 150 A HN 0.932 nan 8.150 nan 0.000 0.428 151 V N 3.322 123.327 119.914 0.151 0.000 2.357 151 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 151 V C -0.378 175.877 176.094 0.269 0.000 1.018 151 V CA -0.453 61.989 62.300 0.237 0.000 0.841 151 V CB 1.138 33.140 31.823 0.298 0.000 0.991 151 V HN 0.821 nan 8.190 nan 0.000 0.437 152 L N 5.319 126.717 121.223 0.292 0.000 2.275 152 L HA 0.875 5.215 4.340 -0.000 0.000 0.288 152 L C 0.105 177.159 176.870 0.307 0.000 1.046 152 L CA 0.124 55.136 54.840 0.286 0.000 0.805 152 L CB 1.023 43.267 42.059 0.308 0.000 1.193 152 L HN 0.771 nan 8.230 nan 0.000 0.426 153 A N 4.891 127.884 122.820 0.289 0.000 2.466 153 A HA 0.399 4.719 4.320 -0.000 0.000 0.284 153 A C -0.104 177.622 177.584 0.236 0.000 1.049 153 A CA -0.647 51.554 52.037 0.274 0.000 0.760 153 A CB 0.603 19.779 19.000 0.294 0.000 1.274 153 A HN 0.748 nan 8.150 nan 0.000 0.412 154 K N 1.593 122.092 120.400 0.164 0.000 3.777 154 K HA -0.230 4.090 4.320 -0.000 0.000 0.276 154 K C 1.121 177.704 176.600 -0.028 0.000 0.877 154 K CA 1.532 57.876 56.287 0.095 0.000 0.724 154 K CB -1.366 31.202 32.500 0.115 0.000 1.589 154 K HN 2.576 nan 8.250 nan 0.000 0.444 155 G N -0.278 108.468 108.800 -0.091 0.000 2.179 155 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 155 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 155 G C -0.130 174.468 174.900 -0.503 0.000 0.977 155 G CA 0.446 45.345 45.100 -0.335 0.000 0.641 155 G HN 0.358 nan 8.290 nan 0.000 0.533 156 F N -0.336 119.610 119.950 -0.007 0.000 2.522 156 F HA 0.701 5.228 4.527 -0.001 0.000 0.324 156 F C 0.218 176.027 175.800 0.016 0.000 1.077 156 F CA -1.190 56.800 58.000 -0.017 0.000 0.944 156 F CB 2.444 41.453 39.000 0.015 0.000 1.175 156 F HN -0.027 nan 8.300 nan 0.000 0.468 157 V N 2.539 122.568 119.914 0.192 0.000 2.378 157 V HA 0.620 4.740 4.120 -0.000 0.000 0.288 157 V C -0.266 175.915 176.094 0.146 0.000 1.016 157 V CA -0.997 61.388 62.300 0.141 0.000 0.840 157 V CB 1.292 33.149 31.823 0.057 0.000 0.994 157 V HN 0.875 nan 8.190 nan 0.000 0.431 158 A N 5.652 128.574 122.820 0.171 0.000 2.391 158 A HA 0.634 4.954 4.320 -0.000 0.000 0.316 158 A C -0.210 177.461 177.584 0.146 0.000 1.381 158 A CA -0.262 51.870 52.037 0.157 0.000 0.998 158 A CB 0.171 19.289 19.000 0.197 0.000 1.147 158 A HN 0.635 nan 8.150 nan 0.000 0.545 159 V N 2.643 122.625 119.914 0.113 0.000 2.498 159 V HA 0.662 4.782 4.120 -0.000 0.000 0.279 159 V C 0.907 177.083 176.094 0.136 0.000 1.048 159 V CA 0.520 62.883 62.300 0.105 0.000 0.967 159 V CB 1.296 33.156 31.823 0.061 0.000 0.988 159 V HN 1.041 nan 8.190 nan 0.000 0.473 160 G N 3.610 112.524 108.800 0.189 0.000 2.660 160 G HA2 0.780 4.739 3.960 -0.000 0.000 0.294 160 G HA3 0.780 4.739 3.960 -0.000 0.000 0.294 160 G C -1.363 173.679 174.900 0.236 0.000 1.369 160 G CA -0.439 44.765 45.100 0.173 0.000 0.912 160 G HN 1.017 nan 8.290 nan 0.000 0.479 161 H N -0.900 118.081 119.070 -0.148 0.000 2.969 161 H HA 0.510 5.066 4.556 -0.000 0.000 0.304 161 H C -2.382 172.883 175.328 -0.105 0.000 1.400 161 H CA -0.980 55.039 56.048 -0.049 0.000 1.182 161 H CB 1.037 30.770 29.762 -0.049 0.000 1.865 161 H HN 0.551 nan 8.280 nan 0.000 0.512 162 L N 1.875 123.019 121.223 -0.133 0.000 2.482 162 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 162 L C 0.497 177.368 176.870 0.002 0.000 0.967 162 L CA 0.229 54.998 54.840 -0.118 0.000 0.851 162 L CB 1.627 43.552 42.059 -0.225 0.000 1.242 162 L HN 1.256 nan 8.230 nan 0.000 0.404 163 G N 2.766 111.644 108.800 0.130 0.000 2.378 163 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.198 163 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.198 163 G C -0.684 174.169 174.900 -0.078 0.000 1.223 163 G CA 0.085 45.081 45.100 -0.174 0.000 1.088 163 G HN 0.758 nan 8.290 nan 0.000 0.530 164 D N -0.217 120.079 120.400 -0.173 0.000 2.462 164 D HA 0.442 5.082 4.640 -0.000 0.000 0.221 164 D C 0.790 177.053 176.300 -0.062 0.000 1.173 164 D CA 0.458 54.411 54.000 -0.079 0.000 0.831 164 D CB 0.348 41.157 40.800 0.015 0.000 1.001 164 D HN 0.441 nan 8.370 nan 0.000 0.499 165 S N 0.033 115.708 115.700 -0.041 0.000 2.632 165 S HA 0.628 5.098 4.470 -0.000 0.000 0.271 165 S C 0.255 174.821 174.600 -0.056 0.000 1.260 165 S CA -0.626 57.604 58.200 0.050 0.000 1.010 165 S CB 1.377 64.612 63.200 0.057 0.000 0.965 165 S HN 0.167 nan 8.310 nan 0.000 0.534 166 R N 0.455 120.984 120.500 0.049 0.000 2.855 166 R HA 0.637 4.976 4.340 -0.000 0.000 0.266 166 R C -1.229 175.097 176.300 0.043 0.000 1.034 166 R CA -0.772 55.162 56.100 -0.276 0.000 0.944 166 R CB 1.352 30.976 30.300 -1.126 0.000 1.219 166 R HN 0.466 nan 8.270 nan 0.000 0.474 167 I N 1.309 121.830 120.570 -0.083 0.000 2.439 167 I HA 0.436 4.606 4.170 -0.000 0.000 0.285 167 I C -0.240 175.925 176.117 0.081 0.000 1.021 167 I CA -0.589 60.744 61.300 0.054 0.000 1.091 167 I CB 1.916 39.902 38.000 -0.024 0.000 1.242 167 I HN 0.692 nan 8.210 nan 0.000 0.439 171 V N 0.885 120.734 119.914 -0.108 0.000 3.019 171 V HA 0.772 4.892 4.120 -0.000 0.000 0.317 171 V C -0.325 175.696 176.094 -0.122 0.000 1.094 171 V CA -1.001 61.178 62.300 -0.201 0.000 1.000 171 V CB 2.157 33.755 31.823 -0.376 0.000 1.060 171 V HN 0.759 nan 8.190 nan 0.000 0.443 172 E N 1.859 121.990 120.200 -0.115 0.000 2.175 172 E HA 0.619 4.969 4.350 -0.000 0.000 0.278 172 E C -0.486 176.071 176.600 -0.071 0.000 0.969 172 E CA -0.229 56.132 56.400 -0.065 0.000 0.796 172 E CB 1.494 31.175 29.700 -0.031 0.000 1.104 172 E HN 0.919 nan 8.360 nan 0.000 0.395 173 T N 1.448 115.969 114.554 -0.055 0.000 2.906 173 T HA 0.503 4.853 4.350 -0.000 0.000 0.295 173 T C -2.099 172.581 174.700 -0.034 0.000 1.061 173 T CA -2.058 60.013 62.100 -0.049 0.000 1.000 173 T CB 1.688 70.525 68.868 -0.052 0.000 1.103 173 T HN 0.117 nan 8.240 nan 0.000 0.486 174 P HA -0.042 nan 4.420 nan 0.000 0.215 174 P C 1.024 178.311 177.300 -0.021 0.000 1.157 174 P CA 1.195 64.282 63.100 -0.021 0.000 0.868 174 P CB -0.201 31.488 31.700 -0.018 0.000 0.788 175 N N -0.807 117.879 118.700 -0.023 0.000 2.635 175 N HA 0.095 4.835 4.740 -0.000 0.000 0.191 175 N C 0.871 176.366 175.510 -0.025 0.000 1.155 175 N CA 0.433 53.469 53.050 -0.023 0.000 0.927 175 N CB -0.092 38.381 38.487 -0.024 0.000 0.976 175 N HN 0.205 nan 8.380 nan 0.000 0.448 176 G N 0.280 109.064 108.800 -0.027 0.000 2.346 176 G HA2 0.019 3.979 3.960 -0.000 0.000 0.294 176 G HA3 0.019 3.979 3.960 -0.000 0.000 0.294 176 G C -2.052 172.828 174.900 -0.033 0.000 1.294 176 G CA -1.030 44.054 45.100 -0.027 0.000 0.962 176 G HN 0.055 nan 8.290 nan 0.000 0.508 177 L N 1.042 122.246 121.223 -0.032 0.000 2.260 177 L HA 0.710 5.050 4.340 -0.000 0.000 0.289 177 L C 0.140 176.979 176.870 -0.052 0.000 1.057 177 L CA -0.846 53.972 54.840 -0.037 0.000 0.811 177 L CB 0.846 42.891 42.059 -0.023 0.000 1.184 177 L HN 0.656 nan 8.230 nan 0.000 0.429 178 N N 3.774 122.433 118.700 -0.068 0.000 2.434 178 N HA 0.410 5.150 4.740 -0.000 0.000 0.272 178 N C -1.490 173.960 175.510 -0.100 0.000 1.040 178 N CA -0.227 52.772 53.050 -0.085 0.000 0.956 178 N CB 0.622 39.053 38.487 -0.093 0.000 1.108 178 N HN 0.660 nan 8.380 nan 0.000 0.481 179 C N 3.269 122.497 119.300 -0.120 0.000 2.396 179 C HA 0.671 5.130 4.460 -0.000 0.000 0.321 179 C C -0.631 174.213 174.990 -0.242 0.000 1.233 179 C CA -0.719 58.200 59.018 -0.165 0.000 1.440 179 C CB -0.051 27.595 27.740 -0.156 0.000 2.110 179 C HN 0.891 nan 8.230 nan 0.000 0.473 180 E N 1.416 121.439 120.200 -0.295 0.000 2.416 180 E HA 0.597 4.946 4.350 -0.000 0.000 0.280 180 E C -1.694 174.663 176.600 -0.404 0.000 1.055 180 E CA -0.722 55.454 56.400 -0.372 0.000 0.825 180 E CB 0.713 30.296 29.700 -0.194 0.000 1.312 180 E HN 0.265 nan 8.360 nan 0.000 0.452 181 F N 0.979 120.792 119.950 -0.229 0.000 2.399 181 F HA 0.307 4.834 4.527 -0.000 0.000 0.342 181 F C 1.106 176.778 175.800 -0.213 0.000 1.106 181 F CA -0.639 57.184 58.000 -0.296 0.000 1.196 181 F CB 0.889 39.651 39.000 -0.395 0.000 1.163 181 F HN 0.445 nan 8.300 nan 0.000 0.547 182 L N 0.951 122.175 121.223 0.001 0.000 2.607 182 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 182 L C 0.421 177.228 176.870 -0.105 0.000 1.123 182 L CA 0.191 55.009 54.840 -0.038 0.000 0.890 182 L CB -0.316 41.730 42.059 -0.022 0.000 1.103 182 L HN 0.704 nan 8.230 nan 0.000 0.468 183 T N -2.452 111.972 114.554 -0.217 0.000 2.876 183 T HA 0.627 4.977 4.350 -0.000 0.000 0.289 183 T C -0.548 173.879 174.700 -0.455 0.000 1.014 183 T CA -0.617 61.202 62.100 -0.468 0.000 0.986 183 T CB 2.572 70.866 68.868 -0.957 0.000 1.021 183 T HN -0.243 nan 8.240 nan 0.000 0.458 184 V N 2.818 122.524 119.914 -0.346 0.000 2.398 184 V HA 0.340 4.459 4.120 -0.000 0.000 0.286 184 V C -0.168 175.768 176.094 -0.263 0.000 1.026 184 V CA -0.901 61.247 62.300 -0.253 0.000 0.868 184 V CB 1.333 33.083 31.823 -0.122 0.000 0.982 184 V HN 0.942 nan 8.190 nan 0.000 0.443 185 D N 2.067 122.309 120.400 -0.263 0.000 2.506 185 D HA 0.042 4.681 4.640 -0.000 0.000 0.234 185 D C 0.147 176.369 176.300 -0.131 0.000 1.143 185 D CA 0.577 54.462 54.000 -0.192 0.000 0.871 185 D CB 0.215 40.931 40.800 -0.140 0.000 1.190 185 D HN 0.611 nan 8.370 nan 0.000 0.459 186 H N 1.831 120.933 119.070 0.052 0.000 2.914 186 H HA 0.144 4.700 4.556 -0.000 0.000 0.264 186 H C 0.009 175.358 175.328 0.035 0.000 1.433 186 H CA -0.609 55.454 56.048 0.024 0.000 1.342 186 H CB 0.398 30.154 29.762 -0.010 0.000 1.582 186 H HN -0.170 nan 8.280 nan 0.000 0.525 187 K N 3.942 124.405 120.400 0.104 0.000 2.234 187 K HA 0.088 4.407 4.320 -0.000 0.000 0.282 187 K C -1.681 174.938 176.600 0.032 0.000 1.039 187 K CA -2.211 54.102 56.287 0.043 0.000 0.928 187 K CB 1.505 34.014 32.500 0.014 0.000 1.039 187 K HN 0.391 nan 8.250 nan 0.000 0.470 188 P HA -0.179 nan 4.420 nan 0.000 0.221 188 P C 0.083 177.368 177.300 -0.025 0.000 1.145 188 P CA 1.138 64.220 63.100 -0.030 0.000 0.795 188 P CB 0.206 31.856 31.700 -0.084 0.000 0.775 192 H N 0.634 119.712 119.070 0.014 0.000 2.387 192 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 192 H C 1.742 177.070 175.328 0.000 0.000 1.090 192 H CA 1.182 57.234 56.048 0.006 0.000 1.332 192 H CB 0.600 30.365 29.762 0.005 0.000 1.386 192 H HN 0.285 nan 8.280 nan 0.000 0.516 193 E N 1.028 121.308 120.200 0.134 0.000 2.046 193 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 193 E C 2.130 178.753 176.600 0.039 0.000 0.982 193 E CA 0.620 57.057 56.400 0.062 0.000 0.800 193 E CB -0.092 29.639 29.700 0.053 0.000 0.756 193 E HN 0.408 nan 8.360 nan 0.000 0.449 194 K N 0.735 121.161 120.400 0.043 0.000 2.097 194 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 194 K C 2.185 178.800 176.600 0.026 0.000 1.049 194 K CA 0.651 56.954 56.287 0.026 0.000 0.933 194 K CB -0.102 32.417 32.500 0.031 0.000 0.717 194 K HN -0.011 nan 8.250 nan 0.000 0.442 195 L N 1.743 122.986 121.223 0.034 0.000 2.046 195 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 195 L C 2.410 179.283 176.870 0.004 0.000 1.077 195 L CA 1.704 56.553 54.840 0.016 0.000 0.747 195 L CB -0.579 41.482 42.059 0.004 0.000 0.896 195 L HN 0.163 nan 8.230 nan 0.000 0.432 196 R N -0.395 120.106 120.500 0.002 0.000 2.075 196 R HA -0.054 4.285 4.340 -0.000 0.000 0.232 196 R C 1.239 177.549 176.300 0.016 0.000 1.126 196 R CA 0.753 56.851 56.100 -0.003 0.000 0.963 196 R CB -0.295 29.998 30.300 -0.012 0.000 0.858 196 R HN 0.352 nan 8.270 nan 0.000 0.435 200 N N 0.502 119.236 118.700 0.057 0.000 2.214 200 N HA 0.112 4.852 4.740 -0.000 0.000 0.214 200 N C 0.773 176.391 175.510 0.181 0.000 1.132 200 N CA 1.094 54.192 53.050 0.080 0.000 0.856 200 N CB 1.693 40.218 38.487 0.065 0.000 1.020 200 N HN 0.426 nan 8.380 nan 0.000 0.509 201 G N -0.066 108.829 108.800 0.159 0.000 2.199 201 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 201 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 201 G C 0.533 175.510 174.900 0.129 0.000 0.982 201 G CA 0.136 45.354 45.100 0.196 0.000 0.632 201 G HN 0.557 nan 8.290 nan 0.000 0.529 202 G N -0.439 108.437 108.800 0.127 0.000 2.532 202 G HA2 0.833 4.793 3.960 -0.000 0.000 0.291 202 G HA3 0.833 4.793 3.960 -0.000 0.000 0.291 202 G C 0.224 175.097 174.900 -0.045 0.000 1.349 202 G CA 0.823 45.900 45.100 -0.038 0.000 1.038 202 G HN 1.763 nan 8.290 nan 0.000 0.518 203 S N -2.714 112.936 115.700 -0.084 0.000 2.638 203 S HA 0.649 5.119 4.470 -0.000 0.000 0.274 203 S C -1.444 173.091 174.600 -0.110 0.000 1.157 203 S CA -0.715 57.435 58.200 -0.083 0.000 0.826 203 S CB 1.845 64.989 63.200 -0.094 0.000 1.139 203 S HN 0.731 nan 8.310 nan 0.000 0.474 204 V N 2.044 121.885 119.914 -0.120 0.000 2.409 204 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 204 V C -0.821 175.114 176.094 -0.265 0.000 1.020 204 V CA -0.415 61.771 62.300 -0.190 0.000 0.848 204 V CB 1.285 32.996 31.823 -0.185 0.000 0.990 204 V HN 0.876 nan 8.190 nan 0.000 0.430 205 E N 3.146 123.165 120.200 -0.301 0.000 2.256 205 E HA 0.488 4.838 4.350 -0.000 0.000 0.267 205 E C -1.630 174.777 176.600 -0.321 0.000 0.892 205 E CA -0.687 55.552 56.400 -0.268 0.000 0.775 205 E CB 2.647 32.216 29.700 -0.218 0.000 1.207 205 E HN 0.553 nan 8.360 nan 0.000 0.420 206 Y N 0.969 121.304 120.300 0.059 0.000 2.353 206 Y HA 0.307 4.857 4.550 -0.000 0.000 0.340 206 Y C 0.254 176.211 175.900 0.095 0.000 0.972 206 Y CA -0.525 57.646 58.100 0.118 0.000 1.157 206 Y CB 0.856 39.369 38.460 0.089 0.000 1.157 206 Y HN 0.173 nan 8.280 nan 0.000 0.495 207 L N 4.333 125.694 121.223 0.230 0.000 2.261 207 L HA 0.188 4.528 4.340 -0.000 0.000 0.289 207 L C 1.715 178.720 176.870 0.224 0.000 1.059 207 L CA -0.400 54.499 54.840 0.097 0.000 0.816 207 L CB 0.681 42.576 42.059 -0.273 0.000 1.191 207 L HN 0.823 nan 8.230 nan 0.000 0.431 208 H N 4.199 123.330 119.070 0.102 0.000 2.426 208 H HA -0.150 4.405 4.556 -0.000 0.000 0.298 208 H C 1.133 176.502 175.328 0.069 0.000 1.107 208 H CA 1.851 57.949 56.048 0.084 0.000 1.298 208 H CB 0.549 30.339 29.762 0.048 0.000 1.377 208 H HN 0.675 nan 8.280 nan 0.000 0.519 209 N N 0.476 119.253 118.700 0.129 0.000 2.520 209 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 209 N C -0.032 175.325 175.510 -0.256 0.000 1.068 209 N CA 0.742 53.772 53.050 -0.034 0.000 0.911 209 N CB -0.085 38.403 38.487 0.002 0.000 0.961 209 N HN 0.549 nan 8.380 nan 0.000 0.446 210 H N 0.054 119.149 119.070 0.042 0.000 2.551 210 H HA 0.301 4.857 4.556 -0.000 0.000 0.238 210 H C -0.508 174.892 175.328 0.120 0.000 1.345 210 H CA -0.669 55.455 56.048 0.127 0.000 1.105 210 H CB -0.676 29.275 29.762 0.315 0.000 1.805 210 H HN 0.098 nan 8.280 nan 0.000 0.553 211 N N 1.304 120.045 118.700 0.069 0.000 2.725 211 N HA -0.319 4.421 4.740 -0.000 0.000 0.249 211 N C -0.637 174.928 175.510 0.092 0.000 1.103 211 N CA 0.516 53.590 53.050 0.039 0.000 0.707 211 N CB -1.063 37.463 38.487 0.064 0.000 1.043 211 N HN 0.701 nan 8.380 nan 0.000 0.553 212 N N -1.523 117.256 118.700 0.132 0.000 2.714 212 N HA -0.212 4.527 4.740 -0.000 0.000 0.250 212 N C -0.849 174.852 175.510 0.318 0.000 1.117 212 N CA 1.189 54.364 53.050 0.208 0.000 0.719 212 N CB -0.511 38.041 38.487 0.108 0.000 1.081 212 N HN 0.520 nan 8.380 nan 0.000 0.557 213 K N 1.025 121.625 120.400 0.334 0.000 2.202 213 K HA 0.259 4.579 4.320 -0.000 0.000 0.264 213 K C -2.193 174.589 176.600 0.304 0.000 1.010 213 K CA -1.363 55.086 56.287 0.271 0.000 0.940 213 K CB 0.490 33.067 32.500 0.129 0.000 0.983 213 K HN -0.011 nan 8.250 nan 0.000 0.475 214 P HA 0.130 nan 4.420 nan 0.000 0.280 214 P C -1.072 176.063 177.300 -0.274 0.000 1.244 214 P CA 0.084 63.061 63.100 -0.204 0.000 0.784 214 P CB 0.510 32.074 31.700 -0.227 0.000 0.913 215 F N 1.435 121.204 119.950 -0.302 0.000 2.588 215 F HA 0.482 5.009 4.527 -0.000 0.000 0.314 215 F C 0.620 176.266 175.800 -0.257 0.000 1.069 215 F CA -1.277 56.567 58.000 -0.260 0.000 0.931 215 F CB 2.110 40.941 39.000 -0.282 0.000 1.260 215 F HN 0.171 nan 8.300 nan 0.000 0.465 216 I N 3.211 123.760 120.570 -0.036 0.000 2.365 216 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 216 I C -0.695 175.379 176.117 -0.072 0.000 1.004 216 I CA -0.387 60.878 61.300 -0.058 0.000 1.311 216 I CB 0.726 38.708 38.000 -0.030 0.000 1.401 216 I HN 0.676 nan 8.210 nan 0.000 0.491 217 R N 5.811 126.232 120.500 -0.132 0.000 2.561 217 R HA 0.533 4.873 4.340 -0.000 0.000 0.297 217 R C -0.359 175.838 176.300 -0.172 0.000 0.969 217 R CA -0.607 55.359 56.100 -0.223 0.000 0.879 217 R CB 1.677 31.713 30.300 -0.440 0.000 1.178 217 R HN 0.829 nan 8.270 nan 0.000 0.445 218 G N 0.915 109.650 108.800 -0.108 0.000 2.554 218 G HA2 0.146 4.106 3.960 -0.000 0.000 0.238 218 G HA3 0.146 4.106 3.960 -0.000 0.000 0.238 218 G C 0.898 175.392 174.900 -0.676 0.000 1.259 218 G CA -0.095 44.760 45.100 -0.409 0.000 0.843 218 G HN 0.808 nan 8.290 nan 0.000 0.582 219 G N 0.494 108.339 108.800 -1.592 0.000 2.448 219 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 219 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 219 G C 1.130 175.867 174.900 -0.273 0.000 1.127 219 G CA 1.281 45.956 45.100 -0.709 0.000 0.766 219 G HN 0.704 nan 8.290 nan 0.000 0.552 220 D N -0.453 119.819 120.400 -0.213 0.000 2.325 220 D HA 0.039 4.679 4.640 -0.000 0.000 0.225 220 D C 1.570 177.979 176.300 0.182 0.000 1.096 220 D CA -0.733 53.337 54.000 0.117 0.000 0.844 220 D CB -0.460 40.496 40.800 0.260 0.000 0.925 220 D HN 0.262 nan 8.370 nan 0.000 0.513 221 F N 1.889 121.821 119.950 -0.030 0.000 2.046 221 F HA -0.255 4.271 4.527 -0.000 0.000 0.297 221 F C 2.233 178.041 175.800 0.013 0.000 1.123 221 F CA 1.834 59.824 58.000 -0.016 0.000 1.199 221 F CB -0.307 38.646 39.000 -0.079 0.000 0.972 221 F HN -0.064 nan 8.300 nan 0.000 0.474 222 S N 0.445 116.246 115.700 0.169 0.000 2.353 222 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 222 S C 1.806 176.408 174.600 0.003 0.000 1.035 222 S CA 1.473 59.706 58.200 0.056 0.000 1.025 222 S CB -1.008 62.275 63.200 0.139 0.000 0.902 222 S HN 0.516 nan 8.310 nan 0.000 0.440 223 F N 2.729 122.651 119.950 -0.046 0.000 2.065 223 F HA -0.180 4.346 4.527 -0.000 0.000 0.298 223 F C 2.299 178.054 175.800 -0.075 0.000 1.112 223 F CA 1.598 59.573 58.000 -0.041 0.000 1.212 223 F CB -0.351 38.645 39.000 -0.006 0.000 0.975 223 F HN 0.014 nan 8.300 nan 0.000 0.476 224 R N 0.492 120.920 120.500 -0.119 0.000 2.081 224 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 224 R C 2.239 178.343 176.300 -0.327 0.000 1.131 224 R CA 1.922 57.873 56.100 -0.248 0.000 0.960 224 R CB -0.476 29.791 30.300 -0.054 0.000 0.856 224 R HN 0.443 nan 8.270 nan 0.000 0.436 225 K N 0.471 120.636 120.400 -0.391 0.000 2.366 225 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 225 K C 1.712 178.153 176.600 -0.264 0.000 1.044 225 K CA 1.480 57.550 56.287 -0.363 0.000 0.973 225 K CB 0.118 32.319 32.500 -0.498 0.000 0.767 225 K HN 0.046 nan 8.250 nan 0.000 0.475 226 S N 0.837 116.379 115.700 -0.263 0.000 2.522 226 S HA 0.039 4.508 4.470 -0.000 0.000 0.227 226 S C 1.577 176.028 174.600 -0.248 0.000 0.986 226 S CA -0.162 57.914 58.200 -0.207 0.000 0.929 226 S CB -0.092 63.014 63.200 -0.158 0.000 0.769 226 S HN 0.349 nan 8.310 nan 0.000 0.529 227 R N 0.386 120.687 120.500 -0.331 0.000 2.393 227 R HA 0.292 4.632 4.340 -0.000 0.000 0.244 227 R C 1.274 177.455 176.300 -0.197 0.000 0.920 227 R CA 0.400 56.319 56.100 -0.301 0.000 1.076 227 R CB 0.173 30.216 30.300 -0.429 0.000 1.119 227 R HN 0.558 nan 8.270 nan 0.000 0.524 228 G N 1.686 110.380 108.800 -0.178 0.000 2.141 228 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 228 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 228 G C -0.077 174.751 174.900 -0.120 0.000 0.982 228 G CA 0.053 45.076 45.100 -0.130 0.000 0.662 228 G HN 0.389 nan 8.290 nan 0.000 0.527 229 E N -0.533 119.579 120.200 -0.147 0.000 2.322 229 E HA 0.538 4.888 4.350 -0.000 0.000 0.257 229 E C 0.016 176.539 176.600 -0.127 0.000 1.155 229 E CA -0.593 55.742 56.400 -0.109 0.000 0.936 229 E CB 0.451 30.097 29.700 -0.090 0.000 1.130 229 E HN 0.083 nan 8.360 nan 0.000 0.465 230 Q N 1.766 121.517 119.800 -0.082 0.000 2.815 230 Q HA 0.249 4.588 4.340 -0.000 0.000 0.329 230 Q C -2.107 173.810 176.000 -0.138 0.000 1.037 230 Q CA -1.465 54.274 55.803 -0.106 0.000 1.002 230 Q CB 0.615 29.321 28.738 -0.053 0.000 1.274 230 Q HN 0.443 nan 8.270 nan 0.000 0.452 234 L N 1.326 122.577 121.223 0.048 0.000 2.341 234 L HA 0.412 4.752 4.340 -0.000 0.000 0.267 234 L C 0.584 177.199 176.870 -0.426 0.000 1.009 234 L CA -0.644 54.074 54.840 -0.203 0.000 0.819 234 L CB 1.861 43.646 42.059 -0.457 0.000 1.323 234 L HN 0.755 nan 8.230 nan 0.000 0.425 235 Q N 0.927 120.246 119.800 -0.801 0.000 2.280 235 Q HA 0.144 4.484 4.340 -0.000 0.000 0.202 235 Q C -1.103 174.648 176.000 -0.415 0.000 0.903 235 Q CA 0.028 55.257 55.803 -0.956 0.000 0.948 235 Q CB -0.091 28.107 28.738 -0.902 0.000 1.058 235 Q HN 0.562 nan 8.270 nan 0.000 0.493 236 Y N -3.131 117.074 120.300 -0.158 0.000 2.534 236 Y HA 0.551 5.100 4.550 -0.000 0.000 0.345 236 Y C 0.365 176.254 175.900 -0.018 0.000 1.031 236 Y CA -1.203 56.864 58.100 -0.055 0.000 1.022 236 Y CB 0.975 39.440 38.460 0.008 0.000 1.292 236 Y HN 0.010 nan 8.280 nan 0.000 0.459 237 S N 0.538 116.351 115.700 0.188 0.000 2.577 237 S HA 0.461 4.930 4.470 -0.000 0.000 0.219 237 S C 0.049 174.683 174.600 0.057 0.000 0.962 237 S CA -0.433 57.821 58.200 0.090 0.000 0.921 237 S CB -0.290 62.934 63.200 0.039 0.000 0.789 237 S HN 0.678 nan 8.310 nan 0.000 0.497 238 R N 0.305 120.876 120.500 0.118 0.000 2.584 238 R HA 0.806 5.146 4.340 -0.000 0.000 0.276 238 R C -1.196 175.151 176.300 0.079 0.000 1.046 238 R CA -0.284 55.791 56.100 -0.041 0.000 0.906 238 R CB 2.231 32.277 30.300 -0.423 0.000 1.215 238 R HN 0.268 nan 8.270 nan 0.000 0.449 239 A N 1.913 124.755 122.820 0.037 0.000 2.490 239 A HA 0.578 4.898 4.320 -0.000 0.000 0.292 239 A C -1.950 175.672 177.584 0.063 0.000 1.047 239 A CA -0.790 51.292 52.037 0.075 0.000 0.632 239 A CB 0.707 19.917 19.000 0.350 0.000 1.323 239 A HN 0.404 nan 8.150 nan 0.000 0.448 240 F N 1.183 121.238 119.950 0.174 0.000 2.384 240 F HA 0.570 5.096 4.527 -0.000 0.000 0.338 240 F C 1.443 177.321 175.800 0.131 0.000 1.103 240 F CA 1.260 59.338 58.000 0.131 0.000 1.157 240 F CB 1.259 40.310 39.000 0.085 0.000 1.167 240 F HN 1.745 nan 8.300 nan 0.000 0.529 241 G N 1.677 110.676 108.800 0.333 0.000 2.509 241 G HA2 0.186 4.146 3.960 -0.000 0.000 0.259 241 G HA3 0.186 4.146 3.960 -0.000 0.000 0.259 241 G C 0.602 175.615 174.900 0.189 0.000 1.169 241 G CA 0.008 45.245 45.100 0.229 0.000 0.953 241 G HN 1.934 nan 8.290 nan 0.000 0.563 242 G N -0.357 108.552 108.800 0.181 0.000 2.333 242 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.296 242 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.296 242 G C 0.976 175.919 174.900 0.072 0.000 1.059 242 G CA 1.478 46.675 45.100 0.161 0.000 1.050 242 G HN 1.531 nan 8.290 nan 0.000 0.508 243 K N -0.511 119.892 120.400 0.005 0.000 2.052 243 K HA -0.208 4.112 4.320 -0.000 0.000 0.215 243 K C 1.348 177.892 176.600 -0.094 0.000 1.053 243 K CA 1.978 58.235 56.287 -0.049 0.000 0.934 243 K CB -0.081 32.368 32.500 -0.085 0.000 0.717 243 K HN 0.332 nan 8.250 nan 0.000 0.450 244 D N -0.053 120.215 120.400 -0.221 0.000 2.323 244 D HA 0.055 4.695 4.640 -0.000 0.000 0.239 244 D C 0.746 177.125 176.300 0.131 0.000 1.129 244 D CA 0.452 54.349 54.000 -0.171 0.000 0.865 244 D CB 0.355 40.861 40.800 -0.489 0.000 0.913 244 D HN 0.287 nan 8.370 nan 0.000 0.517 245 L N -1.060 120.258 121.223 0.158 0.000 3.174 245 L HA 0.155 4.495 4.340 -0.000 0.000 0.283 245 L C 0.992 177.956 176.870 0.158 0.000 1.187 245 L CA -0.314 54.707 54.840 0.301 0.000 1.018 245 L CB 0.599 42.834 42.059 0.293 0.000 1.433 245 L HN -0.256 nan 8.230 nan 0.000 0.593 249 G N 0.055 108.921 108.800 0.111 0.000 2.278 249 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.210 249 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.210 249 G C -0.258 174.667 174.900 0.042 0.000 1.000 249 G CA -0.327 44.811 45.100 0.064 0.000 0.635 249 G HN 0.138 nan 8.290 nan 0.000 0.495 250 L N 2.966 124.230 121.223 0.069 0.000 2.562 250 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 250 L C 0.713 177.594 176.870 0.017 0.000 1.167 250 L CA 0.694 55.569 54.840 0.059 0.000 0.917 250 L CB 0.871 42.991 42.059 0.102 0.000 1.187 250 L HN 0.359 nan 8.230 nan 0.000 0.482 251 S N 3.248 118.930 115.700 -0.031 0.000 2.565 251 S HA 0.462 4.932 4.470 -0.000 0.000 0.290 251 S C 0.586 175.123 174.600 -0.105 0.000 1.150 251 S CA -0.533 57.622 58.200 -0.075 0.000 1.058 251 S CB 0.829 63.953 63.200 -0.126 0.000 1.032 251 S HN 0.780 nan 8.310 nan 0.000 0.510 252 N N 2.459 121.108 118.700 -0.085 0.000 2.238 252 N HA 0.119 4.859 4.740 -0.000 0.000 0.222 252 N C -0.326 175.099 175.510 -0.142 0.000 1.133 252 N CA -0.354 52.635 53.050 -0.102 0.000 0.854 252 N CB 0.088 38.577 38.487 0.003 0.000 1.041 252 N HN 0.504 nan 8.380 nan 0.000 0.510 253 Q N 2.654 122.343 119.800 -0.185 0.000 2.337 253 Q HA 0.344 4.684 4.340 -0.000 0.000 0.255 253 Q C -2.553 173.244 176.000 -0.338 0.000 0.997 253 Q CA -2.134 53.549 55.803 -0.200 0.000 0.925 253 Q CB 1.126 29.772 28.738 -0.154 0.000 1.212 253 Q HN 0.233 nan 8.270 nan 0.000 0.436 254 P HA 0.185 nan 4.420 nan 0.000 0.279 254 P C -0.916 176.186 177.300 -0.331 0.000 1.252 254 P CA -0.414 62.321 63.100 -0.608 0.000 0.811 254 P CB 0.993 31.938 31.700 -1.259 0.000 1.035 255 D N 0.534 120.781 120.400 -0.255 0.000 2.277 255 D HA 0.307 4.946 4.640 -0.000 0.000 0.249 255 D C -0.261 176.021 176.300 -0.029 0.000 1.134 255 D CA -0.013 53.953 54.000 -0.056 0.000 0.863 255 D CB 0.867 41.715 40.800 0.081 0.000 1.143 255 D HN -0.005 nan 8.370 nan 0.000 0.458 256 V N 3.335 123.246 119.914 -0.006 0.000 2.628 256 V HA 0.588 4.707 4.120 -0.000 0.000 0.306 256 V C 0.056 176.176 176.094 0.044 0.000 1.045 256 V CA -0.814 61.503 62.300 0.029 0.000 0.905 256 V CB 2.245 34.086 31.823 0.030 0.000 0.997 256 V HN 0.447 nan 8.190 nan 0.000 0.436 257 R N 2.829 123.364 120.500 0.059 0.000 2.515 257 R HA 0.661 5.001 4.340 -0.000 0.000 0.278 257 R C -2.289 174.046 176.300 0.058 0.000 1.107 257 R CA -0.421 55.708 56.100 0.049 0.000 0.945 257 R CB 2.220 32.546 30.300 0.043 0.000 1.219 257 R HN 0.509 nan 8.270 nan 0.000 0.434 258 V N 4.698 124.640 119.914 0.047 0.000 2.394 258 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 258 V C -0.214 175.930 176.094 0.085 0.000 1.031 258 V CA -0.611 61.725 62.300 0.060 0.000 0.881 258 V CB 1.573 33.396 31.823 -0.000 0.000 0.982 258 V HN 0.491 nan 8.190 nan 0.000 0.451 259 V N 5.055 125.033 119.914 0.107 0.000 2.628 259 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 259 V C 0.032 176.179 176.094 0.089 0.000 1.045 259 V CA -0.959 61.389 62.300 0.080 0.000 0.905 259 V CB 2.075 33.909 31.823 0.019 0.000 0.997 259 V HN 0.897 nan 8.190 nan 0.000 0.436 260 R N 3.129 123.661 120.500 0.054 0.000 2.202 260 R HA 0.521 4.861 4.340 -0.000 0.000 0.334 260 R C -0.976 175.103 176.300 -0.368 0.000 1.036 260 R CA -0.327 55.716 56.100 -0.095 0.000 0.878 260 R CB 1.150 31.439 30.300 -0.019 0.000 1.067 260 R HN 0.551 nan 8.270 nan 0.000 0.457 261 V N 5.374 124.959 119.914 -0.549 0.000 2.479 261 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 261 V C 0.583 176.423 176.094 -0.424 0.000 1.031 261 V CA 0.206 62.007 62.300 -0.830 0.000 1.038 261 V CB 0.742 32.105 31.823 -0.767 0.000 0.981 261 V HN 0.982 nan 8.190 nan 0.000 0.478 262 T N 3.042 117.540 114.554 -0.092 0.000 2.940 262 T HA 0.464 4.813 4.350 -0.000 0.000 0.288 262 T C -1.901 172.842 174.700 0.071 0.000 1.033 262 T CA -2.259 59.884 62.100 0.072 0.000 1.033 262 T CB 2.050 71.005 68.868 0.144 0.000 1.079 262 T HN 0.336 nan 8.240 nan 0.000 0.496 263 P HA -0.118 nan 4.420 nan 0.000 0.218 263 P C 1.170 178.496 177.300 0.044 0.000 1.146 263 P CA 1.033 64.151 63.100 0.031 0.000 0.820 263 P CB 0.029 31.739 31.700 0.016 0.000 0.778 264 Q N -2.463 117.348 119.800 0.018 0.000 2.435 264 Q HA -0.034 4.306 4.340 -0.000 0.000 0.207 264 Q C 0.231 176.194 176.000 -0.062 0.000 0.956 264 Q CA 0.614 56.398 55.803 -0.033 0.000 0.917 264 Q CB -0.970 27.713 28.738 -0.092 0.000 0.997 264 Q HN 0.483 nan 8.270 nan 0.000 0.497 265 H N 0.246 119.286 119.070 -0.050 0.000 2.899 265 H HA 0.140 4.696 4.556 -0.000 0.000 0.303 265 H C 0.859 176.304 175.328 0.196 0.000 1.042 265 H CA 0.174 56.203 56.048 -0.032 0.000 1.479 265 H CB 0.731 30.273 29.762 -0.366 0.000 1.493 265 H HN -0.034 nan 8.280 nan 0.000 0.534 266 R N 2.532 123.224 120.500 0.321 0.000 2.102 266 R HA 0.227 4.567 4.340 -0.000 0.000 0.208 266 R C 0.169 176.644 176.300 0.292 0.000 1.131 266 R CA 0.371 56.673 56.100 0.336 0.000 1.054 266 R CB 0.340 30.764 30.300 0.207 0.000 0.954 266 R HN 0.424 nan 8.270 nan 0.000 0.465 270 L N 5.925 127.144 121.223 -0.006 0.000 2.296 270 L HA 0.962 5.302 4.340 -0.000 0.000 0.286 270 L C 0.140 177.025 176.870 0.025 0.000 1.023 270 L CA -0.034 54.831 54.840 0.041 0.000 0.812 270 L CB 1.702 43.724 42.059 -0.063 0.000 1.223 270 L HN 0.722 nan 8.230 nan 0.000 0.421 271 A N 0.803 123.697 122.820 0.123 0.000 2.608 271 A HA 0.744 5.064 4.320 -0.000 0.000 0.292 271 A C -0.300 177.277 177.584 -0.013 0.000 1.066 271 A CA -0.326 51.656 52.037 -0.091 0.000 0.676 271 A CB 1.146 19.859 19.000 -0.479 0.000 1.277 271 A HN 0.631 nan 8.150 nan 0.000 0.413 272 T N -1.399 113.111 114.554 -0.073 0.000 2.754 272 T HA 0.395 4.745 4.350 -0.000 0.000 0.286 272 T C 0.662 175.367 174.700 0.009 0.000 0.997 272 T CA 0.520 62.633 62.100 0.021 0.000 0.982 272 T CB 0.549 69.440 68.868 0.039 0.000 1.027 272 T HN 0.792 nan 8.240 nan 0.000 0.529 273 D N -0.642 119.822 120.400 0.107 0.000 2.392 273 D HA 0.035 4.675 4.640 -0.000 0.000 0.228 273 D C 1.940 178.280 176.300 0.066 0.000 1.003 273 D CA 0.805 54.889 54.000 0.141 0.000 0.917 273 D CB -0.921 39.961 40.800 0.137 0.000 0.890 273 D HN 0.725 nan 8.370 nan 0.000 0.532 274 G N 0.439 109.245 108.800 0.011 0.000 2.432 274 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 274 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 274 G C 1.380 176.247 174.900 -0.055 0.000 1.135 274 G CA 0.957 46.057 45.100 -0.000 0.000 0.767 274 G HN 0.380 nan 8.290 nan 0.000 0.550 275 L N -1.362 119.748 121.223 -0.189 0.000 2.130 275 L HA 0.334 4.673 4.340 -0.000 0.000 0.200 275 L C 2.489 179.260 176.870 -0.165 0.000 1.075 275 L CA 0.924 55.577 54.840 -0.312 0.000 0.768 275 L CB -0.707 40.934 42.059 -0.697 0.000 0.933 275 L HN 0.363 nan 8.230 nan 0.000 0.451 276 W N 0.248 121.569 121.300 0.035 0.000 2.392 276 W HA -0.160 4.500 4.660 -0.000 0.000 0.279 276 W C 1.694 178.232 176.519 0.031 0.000 1.225 276 W CA 0.307 57.675 57.345 0.038 0.000 1.233 276 W CB -0.242 29.185 29.460 -0.055 0.000 1.122 276 W HN 0.200 nan 8.180 nan 0.000 0.561 277 D N -0.142 120.390 120.400 0.221 0.000 2.371 277 D HA -0.017 4.623 4.640 -0.000 0.000 0.221 277 D C 0.690 177.065 176.300 0.125 0.000 0.986 277 D CA 0.811 54.898 54.000 0.147 0.000 0.899 277 D CB -0.068 40.795 40.800 0.106 0.000 0.902 277 D HN -0.070 nan 8.370 nan 0.000 0.530 281 A N 0.833 123.503 122.820 -0.250 0.000 1.972 281 A HA 0.338 4.658 4.320 -0.000 0.000 0.219 281 A C 2.275 179.753 177.584 -0.178 0.000 1.169 281 A CA 2.244 53.974 52.037 -0.513 0.000 0.635 281 A CB -1.572 16.649 19.000 -1.299 0.000 0.810 281 A HN 1.688 nan 8.150 nan 0.000 0.446 282 A N -0.551 122.184 122.820 -0.141 0.000 1.855 282 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 282 A C 2.123 179.702 177.584 -0.007 0.000 1.191 282 A CA 1.576 53.569 52.037 -0.073 0.000 0.613 282 A CB -0.679 18.282 19.000 -0.065 0.000 0.829 282 A HN 0.616 nan 8.150 nan 0.000 0.442 283 Q N -0.468 119.348 119.800 0.027 0.000 2.096 283 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 283 Q C 2.434 178.470 176.000 0.059 0.000 0.982 283 Q CA 1.531 57.362 55.803 0.045 0.000 0.850 283 Q CB -0.459 28.317 28.738 0.063 0.000 0.901 283 Q HN 0.683 nan 8.270 nan 0.000 0.422 284 A N 0.512 123.403 122.820 0.117 0.000 1.865 284 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 284 A C 2.378 180.002 177.584 0.067 0.000 1.191 284 A CA 1.644 53.751 52.037 0.116 0.000 0.623 284 A CB -0.909 18.280 19.000 0.316 0.000 0.826 284 A HN 0.223 nan 8.150 nan 0.000 0.444 285 V N 0.585 120.533 119.914 0.056 0.000 2.392 285 V HA -0.237 3.882 4.120 -0.000 0.000 0.249 285 V C 2.590 178.706 176.094 0.037 0.000 1.059 285 V CA 2.186 64.500 62.300 0.022 0.000 1.051 285 V CB -0.809 31.006 31.823 -0.014 0.000 0.658 285 V HN 0.553 nan 8.190 nan 0.000 0.455 286 E N 0.159 120.375 120.200 0.028 0.000 2.028 286 E HA -0.157 4.192 4.350 -0.000 0.000 0.191 286 E C 2.204 178.825 176.600 0.035 0.000 0.988 286 E CA 1.383 57.799 56.400 0.028 0.000 0.799 286 E CB -0.444 29.265 29.700 0.015 0.000 0.755 286 E HN 0.550 nan 8.360 nan 0.000 0.447 287 I N 1.693 122.280 120.570 0.027 0.000 2.248 287 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 287 I C 1.613 177.753 176.117 0.038 0.000 1.107 287 I CA 0.709 62.020 61.300 0.018 0.000 1.373 287 I CB -0.474 37.527 38.000 0.002 0.000 1.055 287 I HN -0.056 nan 8.210 nan 0.000 0.418 291 A N 1.611 124.425 122.820 -0.010 0.000 1.865 291 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 291 A C 1.891 179.431 177.584 -0.074 0.000 1.191 291 A CA 2.025 54.041 52.037 -0.034 0.000 0.623 291 A CB -0.655 18.334 19.000 -0.019 0.000 0.826 291 A HN 0.399 nan 8.150 nan 0.000 0.444 292 R N -0.836 119.596 120.500 -0.114 0.000 2.091 292 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 292 R C 2.395 178.579 176.300 -0.193 0.000 1.136 292 R CA 2.078 58.021 56.100 -0.262 0.000 0.959 292 R CB -0.341 29.574 30.300 -0.640 0.000 0.856 292 R HN 0.556 nan 8.270 nan 0.000 0.437 293 Q N 1.052 120.772 119.800 -0.132 0.000 2.061 293 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 293 Q C 0.948 176.903 176.000 -0.075 0.000 0.984 293 Q CA 2.170 57.918 55.803 -0.092 0.000 0.846 293 Q CB 0.003 28.708 28.738 -0.055 0.000 0.902 293 Q HN 0.521 nan 8.270 nan 0.000 0.421 294 E N -1.165 118.995 120.200 -0.066 0.000 2.463 294 E HA 0.170 4.520 4.350 -0.000 0.000 0.191 294 E C 0.392 176.956 176.600 -0.061 0.000 1.083 294 E CA 0.300 56.667 56.400 -0.055 0.000 0.872 294 E CB -0.165 29.508 29.700 -0.045 0.000 0.966 294 E HN 0.583 nan 8.360 nan 0.000 0.491 295 G N 2.057 110.810 108.800 -0.079 0.000 2.179 295 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 295 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 295 G C 0.173 175.031 174.900 -0.071 0.000 1.010 295 G CA 0.366 45.419 45.100 -0.077 0.000 0.736 295 G HN 0.197 nan 8.290 nan 0.000 0.513 296 R N -0.626 119.830 120.500 -0.073 0.000 2.691 296 R HA 0.408 4.748 4.340 -0.000 0.000 0.259 296 R C 0.217 176.475 176.300 -0.070 0.000 1.048 296 R CA -0.929 55.129 56.100 -0.069 0.000 1.086 296 R CB 0.365 30.624 30.300 -0.068 0.000 1.166 296 R HN 0.127 nan 8.270 nan 0.000 0.526 297 N N 2.027 120.681 118.700 -0.077 0.000 2.406 297 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 297 N C -1.995 173.474 175.510 -0.068 0.000 1.203 297 N CA -1.551 51.457 53.050 -0.070 0.000 0.945 297 N CB 1.060 39.480 38.487 -0.112 0.000 1.165 297 N HN 0.244 nan 8.380 nan 0.000 0.485 298 P HA -0.084 nan 4.420 nan 0.000 0.215 298 P C 0.875 178.172 177.300 -0.004 0.000 1.153 298 P CA 1.338 64.472 63.100 0.055 0.000 0.853 298 P CB 0.207 32.064 31.700 0.262 0.000 0.788 299 A N 0.024 122.842 122.820 -0.003 0.000 1.865 299 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 299 A C 2.443 179.962 177.584 -0.108 0.000 1.191 299 A CA 2.077 54.102 52.037 -0.020 0.000 0.623 299 A CB -1.657 17.371 19.000 0.047 0.000 0.826 299 A HN 0.215 nan 8.150 nan 0.000 0.444 300 Q N -0.536 119.067 119.800 -0.329 0.000 2.135 300 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 300 Q C 2.122 177.826 176.000 -0.493 0.000 0.981 300 Q CA 1.739 56.979 55.803 -0.939 0.000 0.856 300 Q CB -0.383 27.627 28.738 -1.215 0.000 0.902 300 Q HN 0.595 nan 8.270 nan 0.000 0.425 301 A N 0.977 123.632 122.820 -0.274 0.000 1.883 301 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 301 A C 2.079 179.590 177.584 -0.121 0.000 1.186 301 A CA 1.442 53.381 52.037 -0.164 0.000 0.624 301 A CB -0.845 18.095 19.000 -0.099 0.000 0.822 301 A HN 0.473 nan 8.150 nan 0.000 0.444 302 L N -0.563 120.597 121.223 -0.104 0.000 2.012 302 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 302 L C 2.592 179.412 176.870 -0.083 0.000 1.073 302 L CA 1.430 56.214 54.840 -0.093 0.000 0.748 302 L CB -0.631 41.359 42.059 -0.116 0.000 0.891 302 L HN 0.284 nan 8.230 nan 0.000 0.431 303 V N -0.725 119.156 119.914 -0.055 0.000 2.237 303 V HA -0.220 3.899 4.120 -0.000 0.000 0.245 303 V C 1.430 177.530 176.094 0.009 0.000 1.046 303 V CA 1.172 63.487 62.300 0.024 0.000 1.007 303 V CB -0.430 31.537 31.823 0.239 0.000 0.638 303 V HN 0.386 nan 8.190 nan 0.000 0.445 307 L N 1.666 122.897 121.223 0.014 0.000 2.395 307 L HA 0.648 4.987 4.340 -0.000 0.000 0.218 307 L C 2.397 179.278 176.870 0.018 0.000 1.130 307 L CA 1.545 56.398 54.840 0.023 0.000 0.826 307 L CB -1.279 40.802 42.059 0.037 0.000 0.941 307 L HN 0.286 nan 8.230 nan 0.000 0.451 308 A N 0.283 123.110 122.820 0.012 0.000 1.929 308 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 308 A C 2.329 179.919 177.584 0.010 0.000 1.176 308 A CA 1.406 53.448 52.037 0.009 0.000 0.628 308 A CB -0.509 18.491 19.000 0.001 0.000 0.816 308 A HN 0.486 nan 8.150 nan 0.000 0.444 309 E N -0.171 120.035 120.200 0.010 0.000 2.047 309 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 309 E C 2.109 178.719 176.600 0.016 0.000 0.987 309 E CA 1.424 57.832 56.400 0.013 0.000 0.799 309 E CB -0.226 29.483 29.700 0.015 0.000 0.752 309 E HN 0.487 nan 8.360 nan 0.000 0.449 310 Q N 0.191 120.002 119.800 0.018 0.000 2.234 310 Q HA -0.184 4.155 4.340 -0.000 0.000 0.206 310 Q C 2.126 178.137 176.000 0.018 0.000 0.980 310 Q CA 1.412 57.227 55.803 0.021 0.000 0.869 310 Q CB -0.146 28.606 28.738 0.024 0.000 0.912 310 Q HN 0.552 nan 8.270 nan 0.000 0.436 311 Q N -0.361 119.449 119.800 0.016 0.000 2.046 311 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 311 Q C 2.276 178.284 176.000 0.013 0.000 0.975 311 Q CA 1.328 57.140 55.803 0.015 0.000 0.836 311 Q CB 0.023 28.769 28.738 0.014 0.000 0.896 311 Q HN 0.255 nan 8.270 nan 0.000 0.428 312 S N 0.952 116.659 115.700 0.012 0.000 2.359 312 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 312 S C 1.729 176.336 174.600 0.012 0.000 1.035 312 S CA 1.211 59.418 58.200 0.011 0.000 1.018 312 S CB -0.209 62.998 63.200 0.011 0.000 0.876 312 S HN 0.321 nan 8.310 nan 0.000 0.448 313 R N 1.450 121.958 120.500 0.014 0.000 2.328 313 R HA 0.094 4.433 4.340 -0.000 0.000 0.207 313 R C 0.497 176.805 176.300 0.013 0.000 1.056 313 R CA 0.425 56.533 56.100 0.015 0.000 1.016 313 R CB -0.564 29.747 30.300 0.018 0.000 0.872 313 R HN 0.549 nan 8.270 nan 0.000 0.471 314 N N 1.348 120.056 118.700 0.013 0.000 2.758 314 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 314 N C -1.259 174.258 175.510 0.012 0.000 1.076 314 N CA 0.282 53.339 53.050 0.011 0.000 0.696 314 N CB -0.362 38.131 38.487 0.009 0.000 0.979 314 N HN 0.440 nan 8.380 nan 0.000 0.550 315 Q N -0.858 118.951 119.800 0.015 0.000 2.372 315 Q HA 0.450 4.789 4.340 -0.000 0.000 0.273 315 Q C -0.606 175.406 176.000 0.019 0.000 1.078 315 Q CA -0.890 54.923 55.803 0.016 0.000 0.806 315 Q CB 1.767 30.515 28.738 0.018 0.000 1.332 315 Q HN 0.120 nan 8.270 nan 0.000 0.435 316 S N 0.956 116.668 115.700 0.019 0.000 2.544 316 S HA 0.319 4.788 4.470 -0.000 0.000 0.290 316 S C -0.104 174.514 174.600 0.030 0.000 1.276 316 S CA -0.017 58.196 58.200 0.023 0.000 1.075 316 S CB -0.052 63.160 63.200 0.021 0.000 0.849 316 S HN 0.642 nan 8.310 nan 0.000 0.494 317 A N 4.284 127.122 122.820 0.032 0.000 2.354 317 A HA 0.411 4.731 4.320 -0.000 0.000 0.269 317 A C 0.259 177.870 177.584 0.045 0.000 1.109 317 A CA -0.644 51.415 52.037 0.037 0.000 0.800 317 A CB 0.330 19.350 19.000 0.034 0.000 1.045 317 A HN 0.912 nan 8.150 nan 0.000 0.489 318 D N 0.842 121.273 120.400 0.051 0.000 2.433 318 D HA 0.117 4.756 4.640 -0.000 0.000 0.255 318 D C -0.029 176.307 176.300 0.060 0.000 1.226 318 D CA -0.288 53.750 54.000 0.064 0.000 1.015 318 D CB 0.454 41.299 40.800 0.075 0.000 1.091 318 D HN 0.441 nan 8.370 nan 0.000 0.527 319 N N 0.075 118.819 118.700 0.074 0.000 2.492 319 N HA 0.217 4.956 4.740 -0.000 0.000 0.260 319 N C -0.561 174.981 175.510 0.053 0.000 1.215 319 N CA 0.364 53.456 53.050 0.071 0.000 0.923 319 N CB 0.444 38.987 38.487 0.093 0.000 1.092 319 N HN 0.315 nan 8.380 nan 0.000 0.448 320 I N 0.864 121.458 120.570 0.040 0.000 2.499 320 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 320 I C -0.526 175.596 176.117 0.009 0.000 1.048 320 I CA -0.474 60.831 61.300 0.009 0.000 1.062 320 I CB 2.144 40.145 38.000 0.002 0.000 1.238 320 I HN 0.204 nan 8.210 nan 0.000 0.426 321 T N 4.556 119.095 114.554 -0.025 0.000 2.921 321 T HA 0.801 5.150 4.350 -0.000 0.000 0.297 321 T C -0.499 174.133 174.700 -0.113 0.000 1.013 321 T CA -0.561 61.518 62.100 -0.036 0.000 0.990 321 T CB 2.083 70.975 68.868 0.041 0.000 1.023 321 T HN 0.714 nan 8.240 nan 0.000 0.447 325 V N 3.328 122.914 119.914 -0.546 0.000 2.409 325 V HA 0.584 4.704 4.120 -0.000 0.000 0.290 325 V C -1.052 174.550 176.094 -0.820 0.000 1.017 325 V CA -0.737 61.198 62.300 -0.608 0.000 0.841 325 V CB 0.914 32.116 31.823 -1.036 0.000 1.003 325 V HN 0.894 nan 8.190 nan 0.000 0.426 326 F N 4.563 124.342 119.950 -0.285 0.000 2.404 326 F HA 0.627 5.154 4.527 -0.001 0.000 0.354 326 F C 0.164 175.869 175.800 -0.158 0.000 1.122 326 F CA -0.591 57.272 58.000 -0.229 0.000 1.080 326 F CB 1.038 40.011 39.000 -0.045 0.000 1.131 326 F HN 0.322 nan 8.300 nan 0.000 0.471 327 F N 2.989 123.086 119.950 0.245 0.000 2.429 327 F HA 0.336 4.863 4.527 -0.000 0.000 0.348 327 F C 0.748 176.673 175.800 0.208 0.000 1.109 327 F CA -0.484 57.646 58.000 0.217 0.000 1.232 327 F CB 0.493 39.569 39.000 0.127 0.000 1.157 327 F HN 0.355 nan 8.300 nan 0.000 0.564 328 K N 0.000 120.616 120.400 0.360 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.420 56.287 0.221 0.000 0.838 328 K CB 0.000 32.595 32.500 0.158 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543