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 1xpr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 N N 4.699 123.487 118.700 0.146 0.000 2.520 2 N HA 0.185 4.926 4.740 0.001 0.000 0.273 2 N C 0.430 175.954 175.510 0.023 0.000 1.155 2 N CA -0.390 52.747 53.050 0.145 0.000 0.967 2 N CB 1.240 39.719 38.487 -0.013 0.000 1.092 2 N HN 1.001 nan 8.380 nan 0.000 0.457 3 L N 1.786 123.020 121.223 0.019 0.000 2.275 3 L HA -0.121 4.220 4.340 0.001 0.000 0.215 3 L C 1.700 178.555 176.870 -0.025 0.000 1.119 3 L CA 1.168 55.988 54.840 -0.033 0.000 0.790 3 L CB -0.253 41.779 42.059 -0.044 0.000 0.919 3 L HN 0.634 nan 8.230 nan 0.000 0.443 4 T N -1.284 113.262 114.554 -0.013 0.000 2.777 4 T HA -0.240 4.111 4.350 0.001 0.000 0.266 4 T C 1.676 176.360 174.700 -0.028 0.000 1.040 4 T CA 1.542 63.630 62.100 -0.021 0.000 1.141 4 T CB -0.133 68.721 68.868 -0.023 0.000 0.868 4 T HN 0.418 nan 8.240 nan 0.000 0.444 5 E N 0.675 120.856 120.200 -0.032 0.000 2.106 5 E HA -0.071 4.280 4.350 0.001 0.000 0.192 5 E C 2.109 178.693 176.600 -0.026 0.000 0.984 5 E CA 0.656 57.037 56.400 -0.031 0.000 0.806 5 E CB -0.194 29.486 29.700 -0.034 0.000 0.750 5 E HN 0.432 nan 8.360 nan 0.000 0.458 6 L N 0.679 121.884 121.223 -0.030 0.000 2.046 6 L HA -0.198 4.143 4.340 0.001 0.000 0.208 6 L C 2.580 179.434 176.870 -0.027 0.000 1.077 6 L CA 1.274 56.095 54.840 -0.031 0.000 0.747 6 L CB -0.285 41.746 42.059 -0.048 0.000 0.896 6 L HN 0.020 nan 8.230 nan 0.000 0.432 7 K N -0.335 120.047 120.400 -0.029 0.000 2.155 7 K HA -0.072 4.249 4.320 0.001 0.000 0.203 7 K C 1.631 178.216 176.600 -0.026 0.000 1.052 7 K CA 0.867 57.138 56.287 -0.027 0.000 0.948 7 K CB -0.121 32.362 32.500 -0.029 0.000 0.728 7 K HN 0.342 nan 8.250 nan 0.000 0.448 8 N N 0.845 119.531 118.700 -0.025 0.000 2.424 8 N HA -0.049 4.692 4.740 0.001 0.000 0.178 8 N C 0.138 175.636 175.510 -0.019 0.000 1.060 8 N CA 0.548 53.584 53.050 -0.023 0.000 0.901 8 N CB 0.162 38.636 38.487 -0.022 0.000 0.979 8 N HN 0.221 nan 8.380 nan 0.000 0.451 9 T N 1.100 115.643 114.554 -0.018 0.000 2.834 9 T HA 0.298 4.649 4.350 0.001 0.000 0.298 9 T C -2.549 172.144 174.700 -0.013 0.000 0.966 9 T CA -1.622 60.470 62.100 -0.014 0.000 1.141 9 T CB 1.102 69.963 68.868 -0.011 0.000 0.905 9 T HN -0.074 nan 8.240 nan 0.000 0.535 10 P HA 0.068 nan 4.420 nan 0.000 0.268 10 P C 1.310 178.605 177.300 -0.009 0.000 1.208 10 P CA -0.515 62.578 63.100 -0.011 0.000 0.777 10 P CB 0.384 32.078 31.700 -0.010 0.000 0.875 11 V N 1.095 121.004 119.914 -0.009 0.000 2.231 11 V HA -0.280 3.841 4.120 0.001 0.000 0.248 11 V C 2.454 178.545 176.094 -0.004 0.000 1.054 11 V CA 2.723 65.019 62.300 -0.007 0.000 1.015 11 V CB -1.395 30.423 31.823 -0.008 0.000 0.638 11 V HN 0.692 nan 8.190 nan 0.000 0.444 12 S N -1.051 114.646 115.700 -0.004 0.000 2.382 12 S HA -0.239 4.232 4.470 0.001 0.000 0.228 12 S C 2.038 176.637 174.600 -0.001 0.000 1.027 12 S CA 1.787 59.985 58.200 -0.003 0.000 0.991 12 S CB -0.314 62.884 63.200 -0.003 0.000 0.823 12 S HN 0.708 nan 8.310 nan 0.000 0.469 13 E N -0.200 119.999 120.200 -0.003 0.000 2.427 13 E HA 0.033 4.384 4.350 0.001 0.000 0.196 13 E C 1.839 178.439 176.600 -0.000 0.000 1.028 13 E CA 0.300 56.699 56.400 -0.002 0.000 0.864 13 E CB 0.015 29.713 29.700 -0.003 0.000 0.813 13 E HN 0.513 nan 8.360 nan 0.000 0.514 14 L N 0.044 121.266 121.223 -0.001 0.000 2.253 14 L HA 0.045 4.386 4.340 0.001 0.000 0.205 14 L C 2.044 178.917 176.870 0.004 0.000 1.078 14 L CA 0.313 55.153 54.840 0.001 0.000 0.805 14 L CB 0.071 42.128 42.059 -0.003 0.000 0.963 14 L HN 0.136 nan 8.230 nan 0.000 0.459 15 I N 0.160 120.733 120.570 0.004 0.000 2.194 15 I HA -0.347 3.824 4.170 0.001 0.000 0.246 15 I C 2.496 178.618 176.117 0.008 0.000 1.093 15 I CA 2.069 63.372 61.300 0.006 0.000 1.355 15 I CB -0.526 37.477 38.000 0.005 0.000 1.046 15 I HN 0.441 nan 8.210 nan 0.000 0.413 16 T N -0.748 113.810 114.554 0.007 0.000 2.915 16 T HA -0.138 4.213 4.350 0.001 0.000 0.269 16 T C 1.779 176.485 174.700 0.010 0.000 1.071 16 T CA 0.677 62.781 62.100 0.007 0.000 1.132 16 T CB -0.502 68.369 68.868 0.005 0.000 0.878 16 T HN 0.202 nan 8.240 nan 0.000 0.479 17 L N 1.625 122.854 121.223 0.011 0.000 2.275 17 L HA 0.339 4.680 4.340 0.001 0.000 0.215 17 L C 2.407 179.290 176.870 0.022 0.000 1.119 17 L CA 1.385 56.235 54.840 0.016 0.000 0.790 17 L CB -0.633 41.435 42.059 0.015 0.000 0.919 17 L HN 0.442 nan 8.230 nan 0.000 0.443 18 G N -2.116 106.695 108.800 0.019 0.000 2.744 18 G HA2 -0.119 3.842 3.960 0.001 0.000 0.211 18 G HA3 -0.119 3.842 3.960 0.001 0.000 0.211 18 G C 1.387 176.298 174.900 0.018 0.000 1.146 18 G CA 0.196 45.309 45.100 0.022 0.000 0.787 18 G HN 0.325 nan 8.290 nan 0.000 0.534 19 E N 0.961 121.170 120.200 0.014 0.000 2.216 19 E HA 0.005 4.355 4.350 0.001 0.000 0.192 19 E C 2.211 178.817 176.600 0.010 0.000 0.988 19 E CA 0.498 56.905 56.400 0.011 0.000 0.834 19 E CB 0.016 29.721 29.700 0.009 0.000 0.772 19 E HN 0.251 nan 8.360 nan 0.000 0.479 20 N N -0.200 118.506 118.700 0.011 0.000 2.331 20 N HA -0.089 4.652 4.740 0.001 0.000 0.180 20 N C 1.288 176.802 175.510 0.007 0.000 1.019 20 N CA 0.729 53.784 53.050 0.009 0.000 0.881 20 N CB -0.006 38.488 38.487 0.011 0.000 0.972 20 N HN 0.272 nan 8.380 nan 0.000 0.435 21 M N -0.411 119.196 119.600 0.012 0.000 2.460 21 M HA 0.012 4.493 4.480 0.001 0.000 0.263 21 M C 1.252 177.552 176.300 0.001 0.000 1.071 21 M CA 0.873 56.177 55.300 0.008 0.000 1.096 21 M CB -0.682 31.932 32.600 0.024 0.000 1.408 21 M HN 0.300 nan 8.290 nan 0.000 0.463 22 G N 1.163 109.965 108.800 0.004 0.000 2.176 22 G HA2 -0.228 3.733 3.960 0.001 0.000 0.232 22 G HA3 -0.228 3.733 3.960 0.001 0.000 0.232 22 G C 0.049 174.953 174.900 0.007 0.000 0.986 22 G CA 0.003 45.105 45.100 0.002 0.000 0.643 22 G HN 0.445 nan 8.290 nan 0.000 0.522 23 L N 1.662 122.892 121.223 0.011 0.000 2.452 23 L HA 0.548 4.889 4.340 0.001 0.000 0.267 23 L C 1.493 178.372 176.870 0.015 0.000 1.188 23 L CA -0.265 54.584 54.840 0.016 0.000 0.821 23 L CB 0.426 42.498 42.059 0.022 0.000 1.102 23 L HN 0.522 nan 8.230 nan 0.000 0.470 24 E N 2.495 122.706 120.200 0.017 0.000 3.056 24 E HA 0.021 4.371 4.350 0.001 0.000 0.275 24 E C -0.574 176.035 176.600 0.015 0.000 1.468 24 E CA -0.781 55.628 56.400 0.015 0.000 1.219 24 E CB 0.037 29.746 29.700 0.016 0.000 1.119 24 E HN 0.477 nan 8.360 nan 0.000 0.710 25 N N 0.622 119.330 118.700 0.013 0.000 2.431 25 N HA 0.078 4.819 4.740 0.001 0.000 0.265 25 N C -0.343 175.176 175.510 0.015 0.000 1.184 25 N CA 0.005 53.062 53.050 0.012 0.000 0.943 25 N CB 0.537 39.030 38.487 0.009 0.000 1.080 25 N HN 0.343 nan 8.380 nan 0.000 0.477 26 L N 0.298 121.531 121.223 0.016 0.000 3.141 26 L HA 0.507 4.848 4.340 0.001 0.000 0.263 26 L C 1.279 178.156 176.870 0.012 0.000 1.312 26 L CA -0.515 54.336 54.840 0.018 0.000 1.012 26 L CB 0.187 42.261 42.059 0.025 0.000 1.408 26 L HN 0.282 nan 8.230 nan 0.000 0.559 27 A N 0.747 123.572 122.820 0.008 0.000 1.929 27 A HA 0.075 4.396 4.320 0.001 0.000 0.216 27 A C 1.707 179.292 177.584 0.002 0.000 1.176 27 A CA 0.883 52.923 52.037 0.005 0.000 0.628 27 A CB -0.143 18.859 19.000 0.003 0.000 0.816 27 A HN 0.568 nan 8.150 nan 0.000 0.444 28 R N -0.762 119.740 120.500 0.002 0.000 3.220 28 R HA 0.515 4.856 4.340 0.001 0.000 0.324 28 R C -1.014 175.285 176.300 -0.002 0.000 1.283 28 R CA 0.002 56.101 56.100 -0.001 0.000 1.387 28 R CB 0.309 30.608 30.300 -0.002 0.000 1.413 28 R HN 0.409 nan 8.270 nan 0.000 0.610 29 M N 0.263 119.863 119.600 0.000 0.000 2.716 29 M HA 0.461 4.942 4.480 0.001 0.000 0.307 29 M C -0.305 175.992 176.300 -0.005 0.000 1.223 29 M CA -1.242 54.058 55.300 -0.000 0.000 0.871 29 M CB 1.972 34.578 32.600 0.011 0.000 1.739 29 M HN -0.016 nan 8.290 nan 0.000 0.475 30 R N 1.018 121.512 120.500 -0.010 0.000 2.537 30 R HA 0.070 4.411 4.340 0.001 0.000 0.280 30 R C 0.890 177.187 176.300 -0.006 0.000 1.058 30 R CA 0.064 56.156 56.100 -0.014 0.000 1.057 30 R CB 0.138 30.423 30.300 -0.024 0.000 0.973 30 R HN 0.531 nan 8.270 nan 0.000 0.438 31 K N 2.036 122.430 120.400 -0.010 0.000 2.160 31 K HA -0.302 4.019 4.320 0.001 0.000 0.206 31 K C 1.037 177.637 176.600 -0.000 0.000 1.047 31 K CA 1.808 58.092 56.287 -0.006 0.000 0.930 31 K CB 0.206 32.698 32.500 -0.014 0.000 0.720 31 K HN 0.548 nan 8.250 nan 0.000 0.450 32 Q N 0.054 119.852 119.800 -0.004 0.000 2.083 32 Q HA -0.138 4.203 4.340 0.001 0.000 0.198 32 Q C 1.376 177.395 176.000 0.033 0.000 0.969 32 Q CA 1.630 57.437 55.803 0.005 0.000 0.838 32 Q CB 0.076 28.807 28.738 -0.011 0.000 0.900 32 Q HN 0.335 nan 8.270 nan 0.000 0.436 33 D N 0.160 120.572 120.400 0.019 0.000 2.312 33 D HA -0.074 4.567 4.640 0.001 0.000 0.211 33 D C 1.562 177.920 176.300 0.097 0.000 0.964 33 D CA 0.577 54.601 54.000 0.041 0.000 0.877 33 D CB 0.108 40.903 40.800 -0.007 0.000 0.924 33 D HN 0.167 nan 8.370 nan 0.000 0.515 34 I N 0.505 121.111 120.570 0.060 0.000 2.163 34 I HA -0.173 3.998 4.170 0.001 0.000 0.240 34 I C 2.259 178.410 176.117 0.057 0.000 1.081 34 I CA 0.898 62.230 61.300 0.053 0.000 1.353 34 I CB -0.782 37.232 38.000 0.024 0.000 1.054 34 I HN 0.051 nan 8.210 nan 0.000 0.407 35 I N 0.288 120.882 120.570 0.041 0.000 2.264 35 I HA -0.331 3.840 4.170 0.001 0.000 0.248 35 I C 2.576 178.685 176.117 -0.013 0.000 1.111 35 I CA 1.380 62.679 61.300 -0.001 0.000 1.382 35 I CB -0.525 37.464 38.000 -0.018 0.000 1.060 35 I HN 0.047 nan 8.210 nan 0.000 0.418 36 F N 1.598 121.500 119.950 -0.080 0.000 2.202 36 F HA -0.235 4.293 4.527 0.002 0.000 0.301 36 F C 2.383 178.175 175.800 -0.014 0.000 1.082 36 F CA 1.395 59.354 58.000 -0.067 0.000 1.313 36 F CB -0.110 38.893 39.000 0.005 0.000 1.024 36 F HN 0.017 nan 8.300 nan 0.000 0.495 37 A N 0.105 122.993 122.820 0.113 0.000 1.935 37 A HA -0.016 4.305 4.320 0.001 0.000 0.214 37 A C 2.071 179.652 177.584 -0.005 0.000 1.178 37 A CA 1.163 53.234 52.037 0.057 0.000 0.640 37 A CB -0.730 18.327 19.000 0.096 0.000 0.825 37 A HN 0.317 nan 8.150 nan 0.000 0.447 38 I N 0.173 120.734 120.570 -0.015 0.000 2.361 38 I HA -0.158 4.012 4.170 0.001 0.000 0.251 38 I C 2.030 178.130 176.117 -0.028 0.000 1.133 38 I CA 0.954 62.247 61.300 -0.011 0.000 1.413 38 I CB -1.173 36.816 38.000 -0.018 0.000 1.073 38 I HN 0.206 nan 8.210 nan 0.000 0.424 39 L N 0.484 121.620 121.223 -0.145 0.000 2.376 39 L HA -0.086 4.255 4.340 0.001 0.000 0.219 39 L C 2.412 179.295 176.870 0.023 0.000 1.133 39 L CA 1.056 55.774 54.840 -0.204 0.000 0.816 39 L CB -0.643 40.967 42.059 -0.749 0.000 0.933 39 L HN 0.282 nan 8.230 nan 0.000 0.449 40 K N -0.289 120.101 120.400 -0.016 0.000 2.007 40 K HA -0.104 4.217 4.320 0.001 0.000 0.206 40 K C 1.840 178.471 176.600 0.053 0.000 1.047 40 K CA 0.829 57.133 56.287 0.027 0.000 0.937 40 K CB 0.044 32.533 32.500 -0.019 0.000 0.718 40 K HN 0.290 nan 8.250 nan 0.000 0.438 41 Q N -0.093 119.735 119.800 0.047 0.000 2.436 41 Q HA -0.102 4.239 4.340 0.001 0.000 0.209 41 Q C 1.691 177.714 176.000 0.038 0.000 0.965 41 Q CA 0.782 56.606 55.803 0.034 0.000 0.910 41 Q CB -0.005 28.746 28.738 0.022 0.000 0.980 41 Q HN 0.391 nan 8.270 nan 0.000 0.491 42 H N -0.418 118.656 119.070 0.007 0.000 2.548 42 H HA 0.199 4.756 4.556 0.001 0.000 0.265 42 H C 1.306 176.652 175.328 0.029 0.000 0.969 42 H CA 0.652 56.708 56.048 0.013 0.000 1.155 42 H CB 0.523 30.288 29.762 0.004 0.000 1.394 42 H HN 0.174 nan 8.280 nan 0.000 0.570 43 A N 0.392 123.296 122.820 0.141 0.000 2.119 43 A HA -0.085 4.236 4.320 0.001 0.000 0.217 43 A C 2.357 179.958 177.584 0.029 0.000 1.153 43 A CA 0.927 53.021 52.037 0.095 0.000 0.692 43 A CB -0.107 18.930 19.000 0.062 0.000 0.799 43 A HN 0.292 nan 8.150 nan 0.000 0.458 44 K N -0.605 119.792 120.400 -0.005 0.000 2.102 44 K HA 0.080 4.401 4.320 0.001 0.000 0.206 44 K C 0.786 177.348 176.600 -0.063 0.000 1.031 44 K CA 0.767 57.035 56.287 -0.032 0.000 0.962 44 K CB -0.042 32.437 32.500 -0.035 0.000 0.811 44 K HN 0.251 nan 8.250 nan 0.000 0.453 45 S N 0.810 116.430 115.700 -0.133 0.000 2.700 45 S HA 0.363 4.833 4.470 0.001 0.000 0.321 45 S C -0.361 174.107 174.600 -0.220 0.000 1.161 45 S CA 0.474 58.560 58.200 -0.191 0.000 1.078 45 S CB -0.831 62.212 63.200 -0.262 0.000 1.302 45 S HN 0.688 nan 8.310 nan 0.000 0.540 46 G N 3.872 112.629 108.800 -0.071 0.000 2.699 46 G HA2 -0.118 3.843 3.960 0.001 0.000 0.686 46 G HA3 -0.118 3.843 3.960 0.001 0.000 0.686 46 G C -0.243 174.695 174.900 0.062 0.000 1.301 46 G CA -0.192 44.916 45.100 0.014 0.000 0.816 46 G HN 0.599 nan 8.290 nan 0.000 0.595 47 E N -0.547 119.686 120.200 0.056 0.000 2.676 47 E HA 0.125 4.476 4.350 0.001 0.000 0.225 47 E C -0.716 175.895 176.600 0.018 0.000 0.944 47 E CA -0.293 56.134 56.400 0.044 0.000 1.156 47 E CB 0.738 30.447 29.700 0.014 0.000 1.117 47 E HN 0.458 nan 8.360 nan 0.000 0.523 48 D N 1.183 121.580 120.400 -0.006 0.000 2.349 48 D HA 0.371 5.012 4.640 0.001 0.000 0.232 48 D C -0.523 175.677 176.300 -0.166 0.000 1.071 48 D CA -0.091 53.841 54.000 -0.113 0.000 0.832 48 D CB 1.533 42.235 40.800 -0.164 0.000 1.086 48 D HN 0.017 nan 8.370 nan 0.000 0.504 49 I N 2.444 122.892 120.570 -0.203 0.000 2.478 49 I HA 0.264 4.435 4.170 0.001 0.000 0.287 49 I C -0.265 175.728 176.117 -0.206 0.000 1.042 49 I CA -0.790 60.399 61.300 -0.185 0.000 1.067 49 I CB 1.328 39.268 38.000 -0.100 0.000 1.233 49 I HN 0.093 nan 8.210 nan 0.000 0.431 50 F N 3.553 123.476 119.950 -0.045 0.000 2.450 50 F HA 0.611 5.139 4.527 0.001 0.000 0.339 50 F C 1.194 176.968 175.800 -0.044 0.000 1.146 50 F CA 0.259 58.237 58.000 -0.036 0.000 1.267 50 F CB 0.804 39.783 39.000 -0.035 0.000 1.178 50 F HN 0.446 nan 8.300 nan 0.000 0.585 51 G N 0.521 109.417 108.800 0.161 0.000 2.684 51 G HA2 0.606 4.567 3.960 0.001 0.000 0.290 51 G HA3 0.606 4.567 3.960 0.001 0.000 0.290 51 G C -2.051 172.877 174.900 0.046 0.000 1.425 51 G CA -0.687 44.456 45.100 0.073 0.000 0.822 51 G HN 0.634 nan 8.290 nan 0.000 0.482 52 D N -1.881 118.530 120.400 0.019 0.000 2.970 52 D HA 0.693 5.334 4.640 0.001 0.000 0.344 52 D C 0.212 176.514 176.300 0.004 0.000 1.365 52 D CA 0.162 54.156 54.000 -0.010 0.000 0.910 52 D CB 1.063 41.849 40.800 -0.022 0.000 1.445 52 D HN 2.113 nan 8.370 nan 0.000 0.532 53 G N -1.409 107.391 108.800 -0.001 0.000 2.459 53 G HA2 0.308 4.269 3.960 0.001 0.000 0.685 53 G HA3 0.308 4.269 3.960 0.001 0.000 0.685 53 G C -1.203 173.728 174.900 0.051 0.000 1.303 53 G CA -0.441 44.689 45.100 0.050 0.000 0.907 53 G HN 0.730 nan 8.290 nan 0.000 0.632 54 V N 1.211 121.203 119.914 0.129 0.000 2.546 54 V HA 0.547 4.668 4.120 0.001 0.000 0.284 54 V C 1.131 177.250 176.094 0.042 0.000 1.050 54 V CA -0.468 61.874 62.300 0.069 0.000 0.981 54 V CB 1.388 33.253 31.823 0.070 0.000 0.990 54 V HN 0.814 nan 8.190 nan 0.000 0.474 55 L N 4.079 125.300 121.223 -0.002 0.000 2.350 55 L HA 0.481 4.821 4.340 0.001 0.000 0.275 55 L C 0.223 177.095 176.870 0.003 0.000 1.099 55 L CA 0.166 55.011 54.840 0.008 0.000 0.808 55 L CB 0.950 42.999 42.059 -0.017 0.000 1.149 55 L HN 0.806 nan 8.230 nan 0.000 0.442 56 E N 5.420 125.647 120.200 0.045 0.000 2.255 56 E HA 0.304 4.655 4.350 0.001 0.000 0.256 56 E C -1.168 175.472 176.600 0.068 0.000 0.887 56 E CA -0.671 55.759 56.400 0.049 0.000 0.782 56 E CB 1.219 30.963 29.700 0.073 0.000 1.214 56 E HN 0.560 nan 8.360 nan 0.000 0.417 57 I N 4.568 125.157 120.570 0.031 0.000 2.496 57 I HA 0.067 4.238 4.170 0.001 0.000 0.285 57 I C 0.144 176.271 176.117 0.015 0.000 1.080 57 I CA -0.194 61.114 61.300 0.013 0.000 1.404 57 I CB 0.390 38.388 38.000 -0.004 0.000 1.403 57 I HN 0.432 nan 8.210 nan 0.000 0.539 58 L N 5.333 126.545 121.223 -0.018 0.000 2.365 58 L HA 0.252 4.593 4.340 0.001 0.000 0.267 58 L C 1.090 177.884 176.870 -0.126 0.000 1.033 58 L CA 0.016 54.838 54.840 -0.031 0.000 0.802 58 L CB 1.180 43.261 42.059 0.037 0.000 1.267 58 L HN 0.572 nan 8.230 nan 0.000 0.457 59 Q N 0.250 119.996 119.800 -0.090 0.000 2.112 59 Q HA -0.236 4.105 4.340 0.001 0.000 0.206 59 Q C 1.329 177.234 176.000 -0.159 0.000 0.987 59 Q CA 2.282 58.031 55.803 -0.089 0.000 0.858 59 Q CB -0.229 28.483 28.738 -0.043 0.000 0.905 59 Q HN 0.738 nan 8.270 nan 0.000 0.420 60 D N -1.991 118.235 120.400 -0.290 0.000 2.084 60 D HA -0.092 4.549 4.640 0.001 0.000 0.194 60 D C 1.188 177.283 176.300 -0.342 0.000 0.990 60 D CA 2.115 55.899 54.000 -0.361 0.000 0.826 60 D CB -0.077 40.356 40.800 -0.612 0.000 0.971 60 D HN 0.443 nan 8.370 nan 0.000 0.453 61 G N -1.737 106.778 108.800 -0.476 0.000 3.743 61 G HA2 -0.023 3.938 3.960 0.001 0.000 0.220 61 G HA3 -0.023 3.938 3.960 0.001 0.000 0.220 61 G C 0.295 175.094 174.900 -0.168 0.000 0.914 61 G CA 0.134 45.090 45.100 -0.241 0.000 0.851 61 G HN 0.299 nan 8.290 nan 0.000 0.573 62 F N 0.966 120.899 119.950 -0.029 0.000 2.452 62 F HA 0.939 5.467 4.527 0.001 0.000 0.353 62 F C 0.589 176.270 175.800 -0.198 0.000 1.089 62 F CA -1.801 56.133 58.000 -0.111 0.000 1.080 62 F CB 0.486 39.466 39.000 -0.033 0.000 1.399 62 F HN 0.319 nan 8.300 nan 0.000 0.492 63 G N -0.863 107.953 108.800 0.026 0.000 2.690 63 G HA2 0.638 4.599 3.960 0.001 0.000 0.291 63 G HA3 0.638 4.599 3.960 0.001 0.000 0.291 63 G C -2.345 172.318 174.900 -0.396 0.000 1.403 63 G CA -0.871 44.155 45.100 -0.123 0.000 0.864 63 G HN 0.477 nan 8.290 nan 0.000 0.480 64 F N -0.766 119.244 119.950 0.100 0.000 2.579 64 F HA 0.553 5.080 4.527 0.001 0.000 0.324 64 F C 0.329 176.147 175.800 0.031 0.000 1.058 64 F CA -0.933 57.096 58.000 0.048 0.000 0.944 64 F CB 2.212 41.215 39.000 0.005 0.000 1.245 64 F HN 0.078 nan 8.300 nan 0.000 0.477 65 L N 4.185 125.548 121.223 0.233 0.000 2.328 65 L HA 0.377 4.717 4.340 0.001 0.000 0.280 65 L C -0.084 176.879 176.870 0.156 0.000 1.111 65 L CA -0.645 54.282 54.840 0.144 0.000 0.909 65 L CB -0.155 41.960 42.059 0.094 0.000 1.277 65 L HN 0.436 nan 8.230 nan 0.000 0.433 66 R N 1.438 122.047 120.500 0.182 0.000 2.490 66 R HA 0.171 4.512 4.340 0.001 0.000 0.280 66 R C 0.209 176.641 176.300 0.219 0.000 1.077 66 R CA -0.240 55.991 56.100 0.219 0.000 1.065 66 R CB 1.371 31.863 30.300 0.320 0.000 1.003 66 R HN 0.392 nan 8.270 nan 0.000 0.470 67 S N 0.891 116.652 115.700 0.103 0.000 2.489 67 S HA 0.309 4.780 4.470 0.001 0.000 0.277 67 S C 1.123 175.578 174.600 -0.241 0.000 1.230 67 S CA -0.172 58.018 58.200 -0.016 0.000 1.053 67 S CB 1.074 64.253 63.200 -0.035 0.000 0.955 67 S HN 0.616 nan 8.310 nan 0.000 0.488 68 A N 3.877 126.511 122.820 -0.311 0.000 2.066 68 A HA 0.002 4.322 4.320 0.001 0.000 0.218 68 A C 1.674 179.031 177.584 -0.378 0.000 1.157 68 A CA 1.630 53.288 52.037 -0.632 0.000 0.670 68 A CB -0.736 18.100 19.000 -0.272 0.000 0.804 68 A HN 0.933 nan 8.150 nan 0.000 0.453 69 D N 0.631 120.908 120.400 -0.206 0.000 2.117 69 D HA -0.145 4.496 4.640 0.001 0.000 0.197 69 D C 1.780 177.998 176.300 -0.136 0.000 0.987 69 D CA 1.849 55.769 54.000 -0.133 0.000 0.829 69 D CB -0.088 40.663 40.800 -0.081 0.000 0.961 69 D HN 0.423 nan 8.370 nan 0.000 0.460 70 S N -1.475 114.134 115.700 -0.151 0.000 2.622 70 S HA 0.262 4.732 4.470 0.001 0.000 0.236 70 S C 0.424 174.938 174.600 -0.145 0.000 0.956 70 S CA 0.072 58.202 58.200 -0.117 0.000 0.971 70 S CB -0.131 63.022 63.200 -0.077 0.000 0.782 70 S HN 0.117 nan 8.310 nan 0.000 0.468 71 S N 0.922 116.466 115.700 -0.259 0.000 3.641 71 S HA -0.215 4.256 4.470 0.001 0.000 0.346 71 S C -0.235 174.276 174.600 -0.148 0.000 1.074 71 S CA 0.708 58.741 58.200 -0.278 0.000 1.026 71 S CB -2.451 60.697 63.200 -0.085 0.000 0.908 71 S HN 0.929 nan 8.310 nan 0.000 0.479 72 Y N -4.227 116.077 120.300 0.006 0.000 3.929 72 Y HA -0.226 4.324 4.550 0.001 0.000 0.225 72 Y C 0.448 176.342 175.900 -0.010 0.000 1.200 72 Y CA 0.420 58.524 58.100 0.007 0.000 1.791 72 Y CB -2.026 36.447 38.460 0.022 0.000 1.561 72 Y HN 0.552 nan 8.280 nan 0.000 0.657 73 L N 1.226 122.480 121.223 0.052 0.000 2.410 73 L HA 0.631 4.972 4.340 0.001 0.000 0.273 73 L C 0.829 177.693 176.870 -0.009 0.000 1.152 73 L CA -0.155 54.691 54.840 0.010 0.000 0.855 73 L CB 0.782 42.826 42.059 -0.024 0.000 1.129 73 L HN 0.273 nan 8.230 nan 0.000 0.463 74 A N 4.564 127.363 122.820 -0.035 0.000 2.496 74 A HA 0.526 4.846 4.320 0.001 0.000 0.278 74 A C 0.473 177.993 177.584 -0.106 0.000 1.137 74 A CA 0.514 52.492 52.037 -0.099 0.000 0.805 74 A CB -1.197 17.733 19.000 -0.117 0.000 1.077 74 A HN 0.956 nan 8.150 nan 0.000 0.513 75 G N 2.093 110.824 108.800 -0.115 0.000 2.630 75 G HA2 0.656 4.617 3.960 0.001 0.000 0.296 75 G HA3 0.656 4.617 3.960 0.001 0.000 0.296 75 G C -1.874 172.996 174.900 -0.049 0.000 1.285 75 G CA -1.139 43.918 45.100 -0.072 0.000 0.958 75 G HN 0.317 nan 8.290 nan 0.000 0.479 76 P HA 0.016 nan 4.420 nan 0.000 0.227 76 P C 0.815 178.263 177.300 0.246 0.000 1.161 76 P CA 0.813 63.946 63.100 0.055 0.000 0.788 76 P CB 0.277 31.770 31.700 -0.344 0.000 0.822 77 D N -0.495 120.013 120.400 0.179 0.000 2.363 77 D HA -0.046 4.595 4.640 0.001 0.000 0.226 77 D C -0.326 176.060 176.300 0.142 0.000 1.020 77 D CA 0.047 54.163 54.000 0.194 0.000 0.892 77 D CB -0.456 40.398 40.800 0.089 0.000 0.900 77 D HN 0.077 nan 8.370 nan 0.000 0.531 78 D N 0.469 120.956 120.400 0.146 0.000 2.360 78 D HA 0.312 4.953 4.640 0.001 0.000 0.242 78 D C -0.125 176.327 176.300 0.254 0.000 1.184 78 D CA -0.150 53.930 54.000 0.133 0.000 0.930 78 D CB 1.014 41.827 40.800 0.020 0.000 1.161 78 D HN 0.050 nan 8.370 nan 0.000 0.447 79 I N 1.557 122.279 120.570 0.253 0.000 2.339 79 I HA 0.131 4.302 4.170 0.001 0.000 0.290 79 I C -0.672 175.638 176.117 0.322 0.000 0.994 79 I CA -0.871 60.603 61.300 0.290 0.000 1.191 79 I CB 0.771 38.878 38.000 0.178 0.000 1.343 79 I HN 0.236 nan 8.210 nan 0.000 0.458 80 Y N 7.337 127.773 120.300 0.226 0.000 2.377 80 Y HA 0.488 5.039 4.550 0.001 0.000 0.330 80 Y C -0.551 175.319 175.900 -0.050 0.000 1.108 80 Y CA -0.445 57.681 58.100 0.044 0.000 1.308 80 Y CB 0.755 39.257 38.460 0.070 0.000 1.216 80 Y HN 0.301 nan 8.280 nan 0.000 0.518 81 V N 7.318 126.781 119.914 -0.753 0.000 2.350 81 V HA 0.260 4.380 4.120 0.001 0.000 0.285 81 V C -0.275 175.281 176.094 -0.897 0.000 1.014 81 V CA -0.733 61.180 62.300 -0.646 0.000 0.831 81 V CB 0.914 32.568 31.823 -0.280 0.000 1.000 81 V HN 0.933 nan 8.190 nan 0.000 0.433 82 S N 5.284 120.474 115.700 -0.851 0.000 2.579 82 S HA 0.278 4.749 4.470 0.001 0.000 0.275 82 S C -1.729 172.795 174.600 -0.126 0.000 1.345 82 S CA -0.914 57.009 58.200 -0.461 0.000 1.031 82 S CB 0.909 63.996 63.200 -0.188 0.000 0.892 82 S HN 0.518 nan 8.310 nan 0.000 0.529 83 P HA -0.103 nan 4.420 nan 0.000 0.221 83 P C 1.613 178.925 177.300 0.020 0.000 1.145 83 P CA 1.355 64.481 63.100 0.043 0.000 0.795 83 P CB -0.213 31.537 31.700 0.084 0.000 0.775 84 S N -0.782 114.927 115.700 0.014 0.000 2.383 84 S HA -0.187 4.284 4.470 0.001 0.000 0.227 84 S C 1.959 176.568 174.600 0.014 0.000 1.026 84 S CA 0.893 59.099 58.200 0.009 0.000 0.981 84 S CB -1.147 62.060 63.200 0.011 0.000 0.818 84 S HN 0.217 nan 8.310 nan 0.000 0.472 85 Q N 0.161 119.975 119.800 0.023 0.000 2.311 85 Q HA 0.133 4.474 4.340 0.001 0.000 0.203 85 Q C 1.969 178.065 176.000 0.159 0.000 0.954 85 Q CA 0.674 56.543 55.803 0.111 0.000 0.885 85 Q CB -0.193 28.584 28.738 0.066 0.000 0.963 85 Q HN 0.496 nan 8.270 nan 0.000 0.471 86 I N 1.300 121.908 120.570 0.064 0.000 2.163 86 I HA -0.259 3.912 4.170 0.001 0.000 0.240 86 I C 2.381 178.542 176.117 0.072 0.000 1.081 86 I CA 1.627 62.965 61.300 0.062 0.000 1.353 86 I CB -0.948 37.064 38.000 0.020 0.000 1.054 86 I HN 0.322 nan 8.210 nan 0.000 0.407 87 R N 0.620 121.139 120.500 0.032 0.000 2.276 87 R HA -0.064 4.277 4.340 0.001 0.000 0.203 87 R C 2.101 178.379 176.300 -0.037 0.000 1.017 87 R CA 0.498 56.602 56.100 0.005 0.000 1.010 87 R CB -0.344 29.951 30.300 -0.008 0.000 0.900 87 R HN 0.069 nan 8.270 nan 0.000 0.469 88 R N 0.547 121.010 120.500 -0.062 0.000 2.115 88 R HA 0.029 4.369 4.340 0.001 0.000 0.226 88 R C 0.370 176.361 176.300 -0.515 0.000 1.100 88 R CA 1.421 57.348 56.100 -0.289 0.000 0.980 88 R CB -0.055 30.044 30.300 -0.335 0.000 0.875 88 R HN 0.339 nan 8.270 nan 0.000 0.445 89 F N -0.935 119.010 119.950 -0.009 0.000 2.729 89 F HA 0.322 4.850 4.527 0.001 0.000 0.315 89 F C 0.231 176.033 175.800 0.004 0.000 1.102 89 F CA -0.436 57.563 58.000 -0.002 0.000 1.204 89 F CB -0.027 38.970 39.000 -0.004 0.000 1.052 89 F HN 0.015 nan 8.300 nan 0.000 0.551 90 N N 1.909 120.681 118.700 0.120 0.000 2.727 90 N HA -0.205 4.536 4.740 0.001 0.000 0.249 90 N C -0.462 175.105 175.510 0.094 0.000 1.048 90 N CA -0.195 52.904 53.050 0.081 0.000 0.714 90 N CB -0.686 37.835 38.487 0.057 0.000 0.959 90 N HN 0.257 nan 8.380 nan 0.000 0.544 91 L N 0.977 122.264 121.223 0.107 0.000 2.456 91 L HA 0.214 4.555 4.340 0.001 0.000 0.272 91 L C 1.096 177.993 176.870 0.044 0.000 1.189 91 L CA 0.345 55.228 54.840 0.073 0.000 0.846 91 L CB 0.605 42.697 42.059 0.056 0.000 1.111 91 L HN 0.121 nan 8.230 nan 0.000 0.475 92 R N 0.463 120.983 120.500 0.034 0.000 2.787 92 R HA 0.264 4.605 4.340 0.001 0.000 0.271 92 R C -0.138 176.168 176.300 0.010 0.000 0.993 92 R CA -0.794 55.322 56.100 0.028 0.000 0.993 92 R CB 1.595 31.918 30.300 0.039 0.000 1.155 92 R HN 0.462 nan 8.270 nan 0.000 0.486 93 T N 0.337 114.897 114.554 0.010 0.000 3.859 93 T HA 0.242 4.593 4.350 0.001 0.000 0.251 93 T C 0.703 175.392 174.700 -0.019 0.000 1.079 93 T CA 0.831 62.930 62.100 -0.002 0.000 1.151 93 T CB -0.723 68.149 68.868 0.007 0.000 1.173 93 T HN 0.826 nan 8.240 nan 0.000 0.885 94 G N 2.934 111.715 108.800 -0.031 0.000 4.378 94 G HA2 0.029 3.990 3.960 0.001 0.000 0.214 94 G HA3 0.029 3.990 3.960 0.001 0.000 0.214 94 G C -0.300 174.571 174.900 -0.049 0.000 0.740 94 G CA -0.550 44.521 45.100 -0.049 0.000 0.826 94 G HN 0.567 nan 8.290 nan 0.000 0.549 95 D N 1.396 121.769 120.400 -0.045 0.000 2.341 95 D HA 0.441 5.082 4.640 0.001 0.000 0.245 95 D C -0.000 176.250 176.300 -0.083 0.000 1.106 95 D CA 0.654 54.612 54.000 -0.070 0.000 0.905 95 D CB 1.933 42.697 40.800 -0.060 0.000 1.202 95 D HN 0.087 nan 8.370 nan 0.000 0.426 96 T N 1.140 115.617 114.554 -0.129 0.000 2.770 96 T HA 0.549 4.900 4.350 0.001 0.000 0.283 96 T C -0.282 174.287 174.700 -0.219 0.000 0.988 96 T CA -0.852 61.158 62.100 -0.150 0.000 0.957 96 T CB 0.190 68.961 68.868 -0.161 0.000 0.930 96 T HN 0.327 nan 8.240 nan 0.000 0.443 97 I N 1.343 121.810 120.570 -0.171 0.000 2.785 97 I HA 0.782 4.953 4.170 0.001 0.000 0.302 97 I C -0.681 175.350 176.117 -0.144 0.000 1.069 97 I CA -0.967 60.222 61.300 -0.184 0.000 1.045 97 I CB 1.630 39.516 38.000 -0.191 0.000 1.236 97 I HN 0.541 nan 8.210 nan 0.000 0.429 98 S N 1.423 117.043 115.700 -0.133 0.000 2.634 98 S HA 1.030 5.501 4.470 0.001 0.000 0.296 98 S C 0.031 174.606 174.600 -0.041 0.000 1.104 98 S CA -0.133 58.028 58.200 -0.064 0.000 0.920 98 S CB 2.197 65.369 63.200 -0.047 0.000 1.111 98 S HN 1.425 nan 8.310 nan 0.000 0.493 99 G N 0.999 109.808 108.800 0.015 0.000 2.351 99 G HA2 0.233 4.194 3.960 0.001 0.000 0.279 99 G HA3 0.233 4.194 3.960 0.001 0.000 0.279 99 G C -2.081 172.807 174.900 -0.020 0.000 1.297 99 G CA -0.966 44.135 45.100 0.002 0.000 0.886 99 G HN 0.571 nan 8.290 nan 0.000 0.493 100 K N -0.197 120.165 120.400 -0.063 0.000 2.185 100 K HA 0.649 4.970 4.320 0.001 0.000 0.271 100 K C -0.330 176.257 176.600 -0.022 0.000 1.013 100 K CA -0.149 56.081 56.287 -0.095 0.000 0.943 100 K CB 1.262 33.697 32.500 -0.109 0.000 0.998 100 K HN 0.380 nan 8.250 nan 0.000 0.468 101 I N 2.227 122.800 120.570 0.005 0.000 2.646 101 I HA 0.451 4.622 4.170 0.001 0.000 0.299 101 I C -0.336 175.866 176.117 0.143 0.000 1.036 101 I CA -1.149 60.214 61.300 0.105 0.000 1.074 101 I CB 2.010 40.102 38.000 0.153 0.000 1.258 101 I HN 0.590 nan 8.210 nan 0.000 0.430 102 R N 3.449 124.042 120.500 0.155 0.000 2.750 102 R HA 0.720 5.061 4.340 0.001 0.000 0.281 102 R C -3.135 173.033 176.300 -0.219 0.000 0.972 102 R CA -1.992 54.132 56.100 0.039 0.000 0.912 102 R CB 1.345 31.638 30.300 -0.012 0.000 1.187 102 R HN 0.142 nan 8.270 nan 0.000 0.464 103 P HA 0.147 nan 4.420 nan 0.000 0.272 103 P C -2.363 174.566 177.300 -0.619 0.000 1.223 103 P CA -1.079 61.352 63.100 -1.116 0.000 0.784 103 P CB 0.121 31.467 31.700 -0.590 0.000 0.923 104 P HA 0.233 nan 4.420 nan 0.000 0.274 104 P C -0.379 176.817 177.300 -0.173 0.000 1.237 104 P CA -0.095 62.853 63.100 -0.254 0.000 0.793 104 P CB 0.989 32.590 31.700 -0.165 0.000 0.977 105 K N 0.130 120.468 120.400 -0.104 0.000 2.727 105 K HA 0.254 4.575 4.320 0.001 0.000 0.299 105 K C 0.338 176.901 176.600 -0.061 0.000 0.996 105 K CA -0.397 55.846 56.287 -0.074 0.000 1.212 105 K CB 0.005 32.475 32.500 -0.050 0.000 1.529 105 K HN 0.371 nan 8.250 nan 0.000 0.646 106 E N 0.656 120.829 120.200 -0.045 0.000 2.259 106 E HA 0.214 4.565 4.350 0.001 0.000 0.281 106 E C 0.737 177.313 176.600 -0.039 0.000 1.037 106 E CA 0.471 56.849 56.400 -0.037 0.000 0.854 106 E CB 0.715 30.399 29.700 -0.027 0.000 1.051 106 E HN 0.756 nan 8.360 nan 0.000 0.409 107 G N 3.484 112.258 108.800 -0.044 0.000 2.383 107 G HA2 -0.258 3.702 3.960 0.001 0.000 0.229 107 G HA3 -0.258 3.702 3.960 0.001 0.000 0.229 107 G C 0.107 174.962 174.900 -0.075 0.000 1.089 107 G CA -0.087 44.984 45.100 -0.049 0.000 0.640 107 G HN 0.500 nan 8.290 nan 0.000 0.510 108 E N 0.795 120.947 120.200 -0.079 0.000 2.373 108 E HA 0.499 4.850 4.350 0.001 0.000 0.267 108 E C 1.090 177.620 176.600 -0.118 0.000 1.032 108 E CA -0.036 56.302 56.400 -0.104 0.000 0.889 108 E CB 1.480 31.132 29.700 -0.080 0.000 0.984 108 E HN 0.572 nan 8.360 nan 0.000 0.425 109 R N 1.246 121.630 120.500 -0.194 0.000 2.243 109 R HA 0.100 4.441 4.340 0.001 0.000 0.193 109 R C 0.080 176.295 176.300 -0.142 0.000 0.933 109 R CA 0.179 56.111 56.100 -0.280 0.000 1.105 109 R CB 0.351 30.286 30.300 -0.609 0.000 1.169 109 R HN 0.426 nan 8.270 nan 0.000 0.599 110 Y N -0.253 120.146 120.300 0.165 0.000 2.335 110 Y HA 0.285 4.836 4.550 0.001 0.000 0.323 110 Y C 0.223 176.319 175.900 0.328 0.000 1.224 110 Y CA -1.169 57.134 58.100 0.339 0.000 1.241 110 Y CB 0.431 39.069 38.460 0.297 0.000 1.235 110 Y HN -0.180 nan 8.280 nan 0.000 0.492 111 F N 1.193 121.370 119.950 0.378 0.000 2.506 111 F HA 0.383 4.911 4.527 0.001 0.000 0.351 111 F C 0.601 176.548 175.800 0.245 0.000 1.136 111 F CA -0.046 58.086 58.000 0.219 0.000 1.298 111 F CB 0.506 39.590 39.000 0.139 0.000 1.145 111 F HN 0.541 nan 8.300 nan 0.000 0.593 112 A N 4.246 127.227 122.820 0.268 0.000 2.337 112 A HA 0.606 4.927 4.320 0.001 0.000 0.331 112 A C -1.117 176.549 177.584 0.136 0.000 1.137 112 A CA -0.806 51.358 52.037 0.213 0.000 0.807 112 A CB 1.128 20.231 19.000 0.171 0.000 1.250 112 A HN 0.803 nan 8.150 nan 0.000 0.468 113 L N 2.191 123.454 121.223 0.068 0.000 2.367 113 L HA 0.282 4.623 4.340 0.001 0.000 0.275 113 L C 0.692 177.571 176.870 0.016 0.000 1.129 113 L CA -0.130 54.725 54.840 0.026 0.000 0.839 113 L CB 0.826 42.869 42.059 -0.027 0.000 1.133 113 L HN 0.927 nan 8.230 nan 0.000 0.453 114 L N 4.178 125.409 121.223 0.014 0.000 2.379 114 L HA 0.257 4.598 4.340 0.001 0.000 0.190 114 L C 0.414 177.292 176.870 0.012 0.000 1.111 114 L CA 0.333 55.181 54.840 0.012 0.000 0.820 114 L CB 0.196 42.257 42.059 0.004 0.000 1.046 114 L HN 0.532 nan 8.230 nan 0.000 0.485 115 K N -0.030 120.366 120.400 -0.008 0.000 2.324 115 K HA 0.434 4.755 4.320 0.001 0.000 0.253 115 K C -1.509 175.060 176.600 -0.051 0.000 0.932 115 K CA -0.693 55.591 56.287 -0.004 0.000 0.799 115 K CB 2.143 34.639 32.500 -0.006 0.000 1.154 115 K HN -0.120 nan 8.250 nan 0.000 0.425 116 V N 4.924 124.788 119.914 -0.084 0.000 2.318 116 V HA 0.102 4.223 4.120 0.001 0.000 0.271 116 V C 0.294 176.318 176.094 -0.118 0.000 1.030 116 V CA -0.505 61.663 62.300 -0.221 0.000 0.844 116 V CB 0.849 32.276 31.823 -0.660 0.000 1.015 116 V HN 0.807 nan 8.190 nan 0.000 0.460 117 N N 3.009 121.661 118.700 -0.080 0.000 2.245 117 N HA 0.074 4.814 4.740 0.001 0.000 0.185 117 N C 0.461 175.950 175.510 -0.034 0.000 1.036 117 N CA 0.800 53.836 53.050 -0.024 0.000 0.857 117 N CB 0.325 38.821 38.487 0.016 0.000 1.015 117 N HN 0.706 nan 8.380 nan 0.000 0.436 118 E N -0.028 120.130 120.200 -0.070 0.000 2.212 118 E HA 0.484 4.835 4.350 0.001 0.000 0.268 118 E C -1.290 175.229 176.600 -0.135 0.000 0.902 118 E CA -0.597 55.757 56.400 -0.077 0.000 0.779 118 E CB 2.869 32.515 29.700 -0.090 0.000 1.172 118 E HN -0.211 nan 8.360 nan 0.000 0.409 119 V N 4.170 124.031 119.914 -0.088 0.000 2.349 119 V HA 0.161 4.281 4.120 0.001 0.000 0.284 119 V C -0.158 175.880 176.094 -0.093 0.000 1.014 119 V CA -0.891 61.348 62.300 -0.101 0.000 0.826 119 V CB 0.974 32.777 31.823 -0.034 0.000 1.009 119 V HN 0.773 nan 8.190 nan 0.000 0.431 120 N N 4.902 123.450 118.700 -0.254 0.000 2.725 120 N HA -0.261 4.480 4.740 0.001 0.000 0.251 120 N C 0.532 176.007 175.510 -0.057 0.000 1.031 120 N CA 1.236 54.083 53.050 -0.338 0.000 0.720 120 N CB -0.892 37.166 38.487 -0.715 0.000 0.930 120 N HN 0.864 nan 8.380 nan 0.000 0.543 121 F N -3.251 116.676 119.950 -0.039 0.000 2.658 121 F HA -0.357 4.171 4.527 0.002 0.000 0.528 121 F C 1.138 176.976 175.800 0.063 0.000 0.527 121 F CA 1.943 59.951 58.000 0.013 0.000 0.927 121 F CB -1.284 37.724 39.000 0.012 0.000 1.675 121 F HN 0.197 nan 8.300 nan 0.000 0.263 122 D N 0.941 121.507 120.400 0.276 0.000 2.469 122 D HA 0.304 4.945 4.640 0.001 0.000 0.278 122 D C 0.274 176.667 176.300 0.155 0.000 1.231 122 D CA -0.367 53.776 54.000 0.239 0.000 1.075 122 D CB 0.329 41.320 40.800 0.318 0.000 1.121 122 D HN -0.132 nan 8.370 nan 0.000 0.571 123 K N 0.801 121.276 120.400 0.124 0.000 2.326 123 K HA 0.151 4.472 4.320 0.001 0.000 0.275 123 K C -2.028 174.637 176.600 0.109 0.000 1.018 123 K CA -1.349 54.995 56.287 0.095 0.000 0.962 123 K CB 0.006 32.549 32.500 0.072 0.000 0.953 123 K HN 0.132 nan 8.250 nan 0.000 0.475 124 P HA -0.133 nan 4.420 nan 0.000 0.234 124 P C 0.355 177.767 177.300 0.187 0.000 1.162 124 P CA 1.179 64.363 63.100 0.140 0.000 0.759 124 P CB 0.369 32.175 31.700 0.177 0.000 0.813 125 E N -1.268 119.009 120.200 0.129 0.000 2.280 125 E HA 0.132 4.483 4.350 0.001 0.000 0.197 125 E C 0.444 177.084 176.600 0.067 0.000 0.913 125 E CA 0.615 57.074 56.400 0.098 0.000 0.995 125 E CB -0.444 29.296 29.700 0.066 0.000 0.991 125 E HN 0.247 nan 8.360 nan 0.000 0.484 130 K N 2.609 123.020 120.400 0.018 0.000 2.166 130 K HA 0.261 4.582 4.320 0.001 0.000 0.273 130 K C 0.207 176.836 176.600 0.048 0.000 1.095 130 K CA -0.169 56.135 56.287 0.028 0.000 0.985 130 K CB 0.191 32.702 32.500 0.018 0.000 1.172 130 K HN 0.297 nan 8.250 nan 0.000 0.401 131 I N 3.423 124.033 120.570 0.068 0.000 2.519 131 I HA -0.051 4.120 4.170 0.001 0.000 0.287 131 I C 1.788 177.973 176.117 0.113 0.000 1.047 131 I CA -0.137 61.223 61.300 0.099 0.000 1.381 131 I CB 0.775 38.851 38.000 0.126 0.000 1.417 131 I HN 0.631 nan 8.210 nan 0.000 0.540 132 L N 4.541 125.817 121.223 0.090 0.000 2.197 132 L HA -0.262 4.079 4.340 0.001 0.000 0.215 132 L C 2.053 178.959 176.870 0.060 0.000 1.095 132 L CA 1.636 56.504 54.840 0.047 0.000 0.764 132 L CB -0.311 41.746 42.059 -0.003 0.000 0.897 132 L HN 0.523 nan 8.230 nan 0.000 0.436 133 F N 1.198 121.147 119.950 -0.001 0.000 2.091 133 F HA -0.262 4.265 4.527 0.001 0.000 0.299 133 F C 2.255 178.054 175.800 -0.001 0.000 1.103 133 F CA 2.026 60.025 58.000 -0.001 0.000 1.228 133 F CB -0.080 38.921 39.000 0.002 0.000 0.984 133 F HN 0.361 nan 8.300 nan 0.000 0.477 134 E N -0.142 120.207 120.200 0.248 0.000 2.815 134 E HA 0.153 4.504 4.350 0.001 0.000 0.211 134 E C -0.814 175.834 176.600 0.079 0.000 1.004 134 E CA -0.327 56.160 56.400 0.144 0.000 1.173 134 E CB -1.058 28.706 29.700 0.105 0.000 1.163 134 E HN 0.248 nan 8.360 nan 0.000 0.449 135 N N 0.750 119.488 118.700 0.064 0.000 2.483 135 N HA 0.297 5.037 4.740 0.001 0.000 0.269 135 N C -0.089 175.436 175.510 0.026 0.000 1.209 135 N CA -0.330 52.742 53.050 0.036 0.000 0.969 135 N CB 0.935 39.437 38.487 0.024 0.000 1.173 135 N HN 0.170 nan 8.380 nan 0.000 0.475 136 L N 0.154 121.388 121.223 0.017 0.000 2.436 136 L HA 0.385 4.726 4.340 0.001 0.000 0.265 136 L C 0.455 177.328 176.870 0.006 0.000 1.168 136 L CA -0.296 54.551 54.840 0.013 0.000 0.815 136 L CB 0.636 42.701 42.059 0.010 0.000 1.109 136 L HN 0.634 nan 8.230 nan 0.000 0.462 137 T N -0.686 113.871 114.554 0.006 0.000 2.906 137 T HA 0.581 4.932 4.350 0.001 0.000 0.302 137 T C -2.446 172.258 174.700 0.008 0.000 1.002 137 T CA -1.476 60.627 62.100 0.004 0.000 0.988 137 T CB 1.374 70.242 68.868 -0.001 0.000 0.972 137 T HN 0.306 nan 8.240 nan 0.000 0.447 138 P HA 0.443 nan 4.420 nan 0.000 0.286 138 P C -0.092 177.214 177.300 0.010 0.000 1.261 138 P CA -0.895 62.207 63.100 0.003 0.000 0.821 138 P CB 0.877 32.575 31.700 -0.003 0.000 1.013 139 L N 3.724 124.944 121.223 -0.006 0.000 2.700 139 L HA -0.059 4.282 4.340 0.001 0.000 0.276 139 L C 1.671 178.495 176.870 -0.076 0.000 1.200 139 L CA -0.078 54.745 54.840 -0.029 0.000 0.951 139 L CB -0.669 41.337 42.059 -0.087 0.000 1.226 139 L HN 0.574 nan 8.230 nan 0.000 0.489 140 H N 3.966 123.029 119.070 -0.012 0.000 3.173 140 H HA 0.080 4.637 4.556 0.001 0.000 0.311 140 H C 0.558 175.886 175.328 -0.001 0.000 0.972 140 H CA 0.439 56.480 56.048 -0.012 0.000 1.384 140 H CB 0.538 30.290 29.762 -0.017 0.000 1.349 140 H HN 0.795 nan 8.280 nan 0.000 0.582 141 A N 2.958 125.766 122.820 -0.021 0.000 2.422 141 A HA -0.194 4.126 4.320 0.001 0.000 0.219 141 A C 1.675 179.252 177.584 -0.012 0.000 2.882 141 A CA 0.282 52.294 52.037 -0.043 0.000 1.556 141 A CB -0.821 18.098 19.000 -0.136 0.000 0.203 141 A HN 0.601 nan 8.150 nan 0.000 0.539 142 N N 1.542 120.235 118.700 -0.012 0.000 2.081 142 N HA -0.125 4.615 4.740 0.001 0.000 0.193 142 N C 0.602 176.112 175.510 -0.000 0.000 1.015 142 N CA 1.985 55.030 53.050 -0.008 0.000 0.891 142 N CB -0.426 38.058 38.487 -0.006 0.000 1.076 142 N HN 0.537 nan 8.380 nan 0.000 0.607 143 S N -0.126 115.574 115.700 0.001 0.000 2.502 143 S HA 0.450 4.921 4.470 0.001 0.000 0.304 143 S C -0.272 174.328 174.600 -0.000 0.000 1.097 143 S CA -0.847 57.355 58.200 0.004 0.000 1.045 143 S CB 2.402 65.601 63.200 -0.001 0.000 1.019 143 S HN 0.385 nan 8.310 nan 0.000 0.481 144 R N 1.899 122.410 120.500 0.018 0.000 2.532 144 R HA 0.613 4.954 4.340 0.001 0.000 0.272 144 R C -1.178 175.125 176.300 0.005 0.000 1.032 144 R CA -0.735 55.380 56.100 0.024 0.000 1.089 144 R CB 0.290 30.625 30.300 0.059 0.000 1.098 144 R HN 0.494 nan 8.270 nan 0.000 0.526 145 L N 2.941 124.155 121.223 -0.016 0.000 2.297 145 L HA 0.445 4.786 4.340 0.001 0.000 0.277 145 L C 0.307 177.289 176.870 0.187 0.000 1.040 145 L CA -0.572 54.248 54.840 -0.033 0.000 0.867 145 L CB 1.015 42.943 42.059 -0.217 0.000 1.244 145 L HN 0.548 nan 8.230 nan 0.000 0.433 146 R N 2.733 123.403 120.500 0.284 0.000 2.543 146 R HA 0.407 4.747 4.340 0.001 0.000 0.277 146 R C -0.060 176.358 176.300 0.197 0.000 1.074 146 R CA -0.132 56.090 56.100 0.203 0.000 1.076 146 R CB 0.848 31.243 30.300 0.159 0.000 0.993 146 R HN 0.458 nan 8.270 nan 0.000 0.459 153 S N -2.233 113.422 115.700 -0.075 0.000 4.353 153 S HA 0.530 5.001 4.470 0.001 0.000 0.229 153 S C 1.856 176.425 174.600 -0.051 0.000 1.098 153 S CA 1.324 59.490 58.200 -0.057 0.000 1.695 153 S CB 0.446 63.614 63.200 -0.054 0.000 1.097 153 S HN 1.534 nan 8.310 nan 0.000 0.745 154 T N -0.222 114.303 114.554 -0.048 0.000 2.951 154 T HA 0.130 4.481 4.350 0.001 0.000 0.268 154 T C 1.094 175.766 174.700 -0.046 0.000 1.073 154 T CA 0.921 62.996 62.100 -0.041 0.000 1.134 154 T CB -0.537 68.308 68.868 -0.039 0.000 0.884 154 T HN 0.469 nan 8.240 nan 0.000 0.479 155 E N 1.093 121.258 120.200 -0.058 0.000 2.511 155 E HA -0.007 4.344 4.350 0.001 0.000 0.196 155 E C 0.958 177.529 176.600 -0.048 0.000 1.066 155 E CA 0.389 56.753 56.400 -0.059 0.000 0.871 155 E CB -0.029 29.630 29.700 -0.068 0.000 0.863 155 E HN 0.567 nan 8.360 nan 0.000 0.520 156 D N -0.347 120.025 120.400 -0.047 0.000 2.389 156 D HA 0.057 4.698 4.640 0.001 0.000 0.206 156 D C 1.805 178.090 176.300 -0.026 0.000 1.055 156 D CA 0.043 54.016 54.000 -0.044 0.000 0.856 156 D CB 0.276 41.039 40.800 -0.061 0.000 0.957 156 D HN 0.081 nan 8.370 nan 0.000 0.509 157 L N -0.056 121.155 121.223 -0.021 0.000 2.046 157 L HA -0.133 4.208 4.340 0.001 0.000 0.208 157 L C 2.269 179.145 176.870 0.010 0.000 1.077 157 L CA 1.382 56.215 54.840 -0.010 0.000 0.747 157 L CB -0.710 41.346 42.059 -0.005 0.000 0.896 157 L HN 0.041 nan 8.230 nan 0.000 0.432 158 T N -0.112 114.453 114.554 0.018 0.000 2.720 158 T HA -0.195 4.156 4.350 0.001 0.000 0.268 158 T C 1.970 176.693 174.700 0.040 0.000 1.037 158 T CA 1.386 63.508 62.100 0.036 0.000 1.144 158 T CB -0.266 68.621 68.868 0.032 0.000 0.864 158 T HN 0.461 nan 8.240 nan 0.000 0.444 159 A N 1.118 123.953 122.820 0.026 0.000 1.968 159 A HA 0.039 4.360 4.320 0.001 0.000 0.217 159 A C 2.364 179.971 177.584 0.039 0.000 1.169 159 A CA 1.118 53.176 52.037 0.034 0.000 0.638 159 A CB -0.339 18.673 19.000 0.019 0.000 0.812 159 A HN 0.205 nan 8.150 nan 0.000 0.446 160 R N -0.485 120.028 120.500 0.020 0.000 2.073 160 R HA -0.016 4.325 4.340 0.001 0.000 0.229 160 R C 1.923 178.241 176.300 0.029 0.000 1.120 160 R CA 1.511 57.617 56.100 0.010 0.000 0.967 160 R CB -0.776 29.510 30.300 -0.024 0.000 0.862 160 R HN 0.329 nan 8.270 nan 0.000 0.436 161 V N 0.657 120.598 119.914 0.043 0.000 2.626 161 V HA -0.161 3.960 4.120 0.001 0.000 0.252 161 V C 2.095 178.276 176.094 0.145 0.000 1.067 161 V CA 1.231 63.586 62.300 0.091 0.000 1.081 161 V CB -0.444 31.434 31.823 0.091 0.000 0.686 161 V HN 0.193 nan 8.190 nan 0.000 0.468 162 L N -0.019 121.269 121.223 0.109 0.000 2.056 162 L HA -0.149 4.192 4.340 0.001 0.000 0.207 162 L C 2.187 179.129 176.870 0.120 0.000 1.078 162 L CA 1.782 56.688 54.840 0.111 0.000 0.749 162 L CB -0.472 41.640 42.059 0.089 0.000 0.901 162 L HN 0.293 nan 8.230 nan 0.000 0.433 163 D N -0.829 119.641 120.400 0.116 0.000 2.264 163 D HA -0.118 4.523 4.640 0.001 0.000 0.208 163 D C 2.223 178.626 176.300 0.171 0.000 0.966 163 D CA 1.123 55.200 54.000 0.129 0.000 0.864 163 D CB 0.112 40.979 40.800 0.112 0.000 0.933 163 D HN 0.354 nan 8.370 nan 0.000 0.499 164 L N 0.117 121.461 121.223 0.202 0.000 2.168 164 L HA 0.093 4.434 4.340 0.001 0.000 0.203 164 L C 2.439 179.523 176.870 0.357 0.000 1.078 164 L CA 0.641 55.674 54.840 0.323 0.000 0.780 164 L CB -0.212 42.034 42.059 0.312 0.000 0.939 164 L HN -0.085 nan 8.230 nan 0.000 0.451 165 A N -0.158 122.818 122.820 0.260 0.000 1.835 165 A HA -0.019 4.302 4.320 0.001 0.000 0.213 165 A C 1.181 178.732 177.584 -0.056 0.000 1.210 165 A CA 1.340 53.338 52.037 -0.065 0.000 0.605 165 A CB -0.322 18.713 19.000 0.058 0.000 0.860 165 A HN 0.398 nan 8.150 nan 0.000 0.447 166 S N -0.421 115.307 115.700 0.045 0.000 2.620 166 S HA 0.571 5.042 4.470 0.001 0.000 0.244 166 S C -3.254 171.399 174.600 0.088 0.000 1.192 166 S CA -1.501 56.735 58.200 0.059 0.000 1.148 166 S CB 1.337 64.570 63.200 0.055 0.000 1.106 166 S HN 0.067 nan 8.310 nan 0.000 0.474 167 P HA 0.308 nan 4.420 nan 0.000 0.267 167 P C -0.754 176.602 177.300 0.094 0.000 1.200 167 P CA -0.135 63.029 63.100 0.106 0.000 0.772 167 P CB 0.367 32.138 31.700 0.117 0.000 0.855 168 I N 1.747 122.367 120.570 0.083 0.000 2.389 168 I HA 0.495 4.666 4.170 0.001 0.000 0.288 168 I C 0.891 177.036 176.117 0.047 0.000 0.999 168 I CA -0.344 60.995 61.300 0.065 0.000 1.129 168 I CB 1.959 39.994 38.000 0.058 0.000 1.288 168 I HN 0.335 nan 8.210 nan 0.000 0.444 169 G N 4.815 113.643 108.800 0.048 0.000 2.552 169 G HA2 0.548 4.509 3.960 0.001 0.000 0.324 169 G HA3 0.548 4.509 3.960 0.001 0.000 0.324 169 G C -0.528 174.371 174.900 -0.000 0.000 1.217 169 G CA -0.875 44.241 45.100 0.026 0.000 0.989 169 G HN 0.499 nan 8.290 nan 0.000 0.490 170 R N -0.364 120.123 120.500 -0.022 0.000 2.401 170 R HA 0.414 4.755 4.340 0.001 0.000 0.299 170 R C 0.724 177.017 176.300 -0.011 0.000 1.064 170 R CA 1.087 57.167 56.100 -0.033 0.000 1.000 170 R CB 0.614 30.886 30.300 -0.047 0.000 0.973 170 R HN 1.144 nan 8.270 nan 0.000 0.438 171 G N 2.940 111.726 108.800 -0.024 0.000 2.734 171 G HA2 -0.234 3.727 3.960 0.001 0.000 0.277 171 G HA3 -0.234 3.727 3.960 0.001 0.000 0.277 171 G C -0.496 174.381 174.900 -0.039 0.000 1.099 171 G CA -0.510 44.571 45.100 -0.031 0.000 1.218 171 G HN 0.550 nan 8.290 nan 0.000 0.554 172 Q N -0.420 119.337 119.800 -0.072 0.000 2.345 172 Q HA 0.384 4.725 4.340 0.001 0.000 0.275 172 Q C 0.067 175.968 176.000 -0.166 0.000 1.063 172 Q CA -1.002 54.730 55.803 -0.118 0.000 0.819 172 Q CB 2.048 30.748 28.738 -0.062 0.000 1.356 172 Q HN 0.457 nan 8.270 nan 0.000 0.418 173 R N 0.874 121.213 120.500 -0.268 0.000 2.419 173 R HA 0.247 4.588 4.340 0.001 0.000 0.305 173 R C 0.126 176.406 176.300 -0.033 0.000 1.242 173 R CA -0.170 55.696 56.100 -0.389 0.000 1.105 173 R CB 0.304 30.143 30.300 -0.769 0.000 1.116 173 R HN 0.551 nan 8.270 nan 0.000 0.523 174 G N 2.771 111.636 108.800 0.108 0.000 2.333 174 G HA2 0.346 4.307 3.960 0.001 0.000 0.290 174 G HA3 0.346 4.307 3.960 0.001 0.000 0.290 174 G C -0.965 174.102 174.900 0.278 0.000 1.150 174 G CA -0.422 44.779 45.100 0.167 0.000 0.895 174 G HN 0.342 nan 8.290 nan 0.000 0.444 175 L N 3.475 124.827 121.223 0.215 0.000 2.325 175 L HA 0.611 4.952 4.340 0.001 0.000 0.281 175 L C -0.515 176.382 176.870 0.045 0.000 1.004 175 L CA -0.656 54.261 54.840 0.129 0.000 0.823 175 L CB 1.498 43.639 42.059 0.136 0.000 1.236 175 L HN 0.450 nan 8.230 nan 0.000 0.415 176 I N 6.185 126.754 120.570 -0.002 0.000 2.371 176 I HA 0.274 4.445 4.170 0.001 0.000 0.282 176 I C -0.565 175.495 176.117 -0.095 0.000 1.031 176 I CA -0.796 60.484 61.300 -0.033 0.000 1.180 176 I CB 1.444 39.441 38.000 -0.004 0.000 1.336 176 I HN 0.229 nan 8.210 nan 0.000 0.467 177 V N 5.899 125.691 119.914 -0.203 0.000 2.470 177 V HA 0.595 4.715 4.120 0.001 0.000 0.276 177 V C 0.527 176.507 176.094 -0.191 0.000 1.040 177 V CA -0.104 62.035 62.300 -0.268 0.000 1.008 177 V CB 0.734 32.200 31.823 -0.596 0.000 0.990 177 V HN 0.818 nan 8.190 nan 0.000 0.477 178 A N 7.924 130.657 122.820 -0.144 0.000 2.517 178 A HA 0.891 5.212 4.320 0.001 0.000 0.297 178 A C -2.980 174.544 177.584 -0.099 0.000 1.050 178 A CA -1.446 50.537 52.037 -0.090 0.000 0.694 178 A CB 2.206 21.172 19.000 -0.057 0.000 1.277 178 A HN 0.567 nan 8.150 nan 0.000 0.400 179 P HA 0.511 nan 4.420 nan 0.000 0.279 179 P C -2.806 174.460 177.300 -0.056 0.000 1.276 179 P CA -1.661 61.395 63.100 -0.074 0.000 0.801 179 P CB -0.363 31.301 31.700 -0.059 0.000 1.127 180 P HA 0.102 nan 4.420 nan 0.000 0.269 180 P C -0.364 176.918 177.300 -0.031 0.000 1.209 180 P CA 0.198 63.270 63.100 -0.045 0.000 0.776 180 P CB -0.070 31.600 31.700 -0.050 0.000 0.876 181 K N 0.409 120.797 120.400 -0.021 0.000 3.071 181 K HA -0.187 4.134 4.320 0.001 0.000 0.265 181 K C 0.304 176.907 176.600 0.005 0.000 1.060 181 K CA 0.738 57.022 56.287 -0.005 0.000 0.767 181 K CB -2.297 30.198 32.500 -0.008 0.000 1.241 181 K HN 0.545 nan 8.250 nan 0.000 0.486 182 A N 0.145 122.968 122.820 0.005 0.000 2.574 182 A HA 0.541 4.861 4.320 0.001 0.000 0.283 182 A C 1.322 178.929 177.584 0.039 0.000 1.270 182 A CA 0.594 52.639 52.037 0.015 0.000 0.945 182 A CB 0.269 19.269 19.000 0.001 0.000 1.127 182 A HN 0.927 nan 8.150 nan 0.000 0.522 183 G N 0.577 109.408 108.800 0.051 0.000 2.176 183 G HA2 -0.338 3.623 3.960 0.001 0.000 0.252 183 G HA3 -0.338 3.623 3.960 0.001 0.000 0.252 183 G C 0.925 175.850 174.900 0.041 0.000 1.024 183 G CA 0.904 46.044 45.100 0.067 0.000 0.755 183 G HN 0.666 nan 8.290 nan 0.000 0.507 184 K N -0.639 119.773 120.400 0.021 0.000 2.025 184 K HA -0.052 4.269 4.320 0.001 0.000 0.207 184 K C 2.532 179.138 176.600 0.010 0.000 1.049 184 K CA 1.901 58.194 56.287 0.009 0.000 0.933 184 K CB -0.268 32.226 32.500 -0.010 0.000 0.714 184 K HN 0.316 nan 8.250 nan 0.000 0.438 185 T N 1.201 115.759 114.554 0.008 0.000 2.777 185 T HA -0.124 4.227 4.350 0.001 0.000 0.266 185 T C 1.719 176.426 174.700 0.012 0.000 1.040 185 T CA 1.453 63.558 62.100 0.008 0.000 1.141 185 T CB -0.096 68.775 68.868 0.005 0.000 0.868 185 T HN 0.251 nan 8.240 nan 0.000 0.444 186 M N 0.355 119.963 119.600 0.013 0.000 2.394 186 M HA 0.099 4.580 4.480 0.001 0.000 0.264 186 M C 1.902 178.210 176.300 0.013 0.000 1.073 186 M CA 0.767 56.072 55.300 0.007 0.000 1.111 186 M CB -0.086 32.514 32.600 -0.000 0.000 1.401 186 M HN 0.178 nan 8.290 nan 0.000 0.448 187 L N 0.142 121.379 121.223 0.024 0.000 2.044 187 L HA -0.123 4.218 4.340 0.001 0.000 0.205 187 L C 1.875 178.763 176.870 0.031 0.000 1.075 187 L CA 1.737 56.596 54.840 0.031 0.000 0.747 187 L CB -0.397 41.684 42.059 0.038 0.000 0.903 187 L HN 0.266 nan 8.230 nan 0.000 0.435 188 L N -0.801 120.438 121.223 0.028 0.000 2.131 188 L HA -0.232 4.109 4.340 0.001 0.000 0.210 188 L C 2.601 179.490 176.870 0.031 0.000 1.092 188 L CA 1.274 56.133 54.840 0.032 0.000 0.759 188 L CB -0.482 41.594 42.059 0.028 0.000 0.903 188 L HN 0.423 nan 8.230 nan 0.000 0.435 189 Q N -0.773 119.041 119.800 0.023 0.000 2.224 189 Q HA -0.177 4.164 4.340 0.001 0.000 0.203 189 Q C 1.875 177.886 176.000 0.019 0.000 0.970 189 Q CA 1.011 56.826 55.803 0.019 0.000 0.865 189 Q CB -0.172 28.571 28.738 0.008 0.000 0.922 189 Q HN 0.516 nan 8.270 nan 0.000 0.445 190 N N 0.468 119.179 118.700 0.019 0.000 2.409 190 N HA -0.085 4.656 4.740 0.001 0.000 0.179 190 N C 1.499 177.030 175.510 0.035 0.000 1.032 190 N CA 0.542 53.603 53.050 0.018 0.000 0.898 190 N CB 0.329 38.825 38.487 0.015 0.000 0.971 190 N HN 0.189 nan 8.380 nan 0.000 0.441 191 I N 1.099 121.696 120.570 0.045 0.000 2.406 191 I HA -0.079 4.092 4.170 0.001 0.000 0.249 191 I C 2.500 178.657 176.117 0.066 0.000 1.122 191 I CA 0.501 61.837 61.300 0.060 0.000 1.431 191 I CB -1.639 36.397 38.000 0.061 0.000 1.087 191 I HN -0.005 nan 8.210 nan 0.000 0.424 192 A N 0.411 123.263 122.820 0.054 0.000 1.930 192 A HA -0.220 4.100 4.320 0.001 0.000 0.217 192 A C 2.268 179.888 177.584 0.060 0.000 1.175 192 A CA 1.415 53.486 52.037 0.056 0.000 0.627 192 A CB -0.511 18.515 19.000 0.044 0.000 0.815 192 A HN 0.351 nan 8.150 nan 0.000 0.443 193 Q N -0.247 119.583 119.800 0.051 0.000 2.119 193 Q HA -0.037 4.304 4.340 0.001 0.000 0.201 193 Q C 2.346 178.395 176.000 0.081 0.000 0.972 193 Q CA 1.756 57.591 55.803 0.053 0.000 0.847 193 Q CB -0.186 28.564 28.738 0.021 0.000 0.903 193 Q HN 0.611 nan 8.270 nan 0.000 0.433 194 S N -0.281 115.467 115.700 0.080 0.000 2.428 194 S HA 0.017 4.487 4.470 0.001 0.000 0.230 194 S C 1.609 176.296 174.600 0.144 0.000 1.014 194 S CA 0.658 58.920 58.200 0.104 0.000 0.957 194 S CB -0.020 63.239 63.200 0.098 0.000 0.784 194 S HN 0.325 nan 8.310 nan 0.000 0.499 195 I N 1.093 121.752 120.570 0.148 0.000 3.251 195 I HA 0.013 4.184 4.170 0.001 0.000 0.277 195 I C 2.270 178.459 176.117 0.121 0.000 1.268 195 I CA 0.452 61.858 61.300 0.177 0.000 1.449 195 I CB -0.167 37.912 38.000 0.133 0.000 1.083 195 I HN 0.239 nan 8.210 nan 0.000 0.464 196 A N 0.143 123.022 122.820 0.099 0.000 1.887 196 A HA -0.150 4.171 4.320 0.001 0.000 0.212 196 A C 2.153 179.781 177.584 0.073 0.000 1.198 196 A CA 0.899 52.982 52.037 0.077 0.000 0.628 196 A CB -0.620 18.426 19.000 0.076 0.000 0.847 196 A HN 0.399 nan 8.150 nan 0.000 0.449 197 Y N 1.161 121.443 120.300 -0.032 0.000 2.138 197 Y HA -0.109 4.441 4.550 0.001 0.000 0.286 197 Y C 2.135 177.964 175.900 -0.117 0.000 1.115 197 Y CA 2.190 60.254 58.100 -0.059 0.000 1.105 197 Y CB -0.247 38.181 38.460 -0.053 0.000 1.004 197 Y HN 0.343 nan 8.280 nan 0.000 0.494 198 N N -1.009 117.658 118.700 -0.054 0.000 2.216 198 N HA -0.101 4.639 4.740 0.001 0.000 0.183 198 N C -0.378 174.737 175.510 -0.659 0.000 1.017 198 N CA 1.447 54.249 53.050 -0.413 0.000 0.861 198 N CB -0.085 38.070 38.487 -0.553 0.000 0.986 198 N HN 0.367 nan 8.380 nan 0.000 0.428 199 H N -1.502 117.571 119.070 0.005 0.000 2.380 199 H HA 0.266 4.823 4.556 0.001 0.000 0.231 199 H C -2.077 173.241 175.328 -0.017 0.000 1.415 199 H CA -1.423 54.621 56.048 -0.008 0.000 1.433 199 H CB 1.219 30.988 29.762 0.012 0.000 1.544 199 H HN 0.160 nan 8.280 nan 0.000 0.503 200 P HA -0.050 nan 4.420 nan 0.000 0.245 200 P C 1.035 178.335 177.300 0.001 0.000 1.212 200 P CA 0.634 63.732 63.100 -0.003 0.000 0.774 200 P CB 0.282 31.951 31.700 -0.052 0.000 0.999 201 D N -1.715 118.697 120.400 0.021 0.000 2.325 201 D HA 0.001 4.642 4.640 0.001 0.000 0.225 201 D C -0.393 175.910 176.300 0.004 0.000 1.096 201 D CA -0.151 53.851 54.000 0.003 0.000 0.844 201 D CB -0.629 40.176 40.800 0.009 0.000 0.925 201 D HN 0.062 nan 8.370 nan 0.000 0.513 202 C N 0.427 119.739 119.300 0.019 0.000 2.493 202 C HA 0.457 4.918 4.460 0.001 0.000 0.326 202 C C 0.366 175.361 174.990 0.008 0.000 1.200 202 C CA -0.926 58.100 59.018 0.014 0.000 1.739 202 C CB 1.991 29.747 27.740 0.027 0.000 2.300 202 C HN 0.081 nan 8.230 nan 0.000 0.500 203 V N 4.105 124.022 119.914 0.004 0.000 2.352 203 V HA 0.129 4.250 4.120 0.001 0.000 0.253 203 V C 0.077 176.188 176.094 0.028 0.000 1.083 203 V CA -0.001 62.307 62.300 0.012 0.000 0.993 203 V CB 0.131 31.964 31.823 0.017 0.000 1.111 203 V HN 0.636 nan 8.190 nan 0.000 0.490 204 L N 7.096 128.340 121.223 0.035 0.000 2.319 204 L HA 0.495 4.836 4.340 0.001 0.000 0.280 204 L C 0.003 176.905 176.870 0.053 0.000 1.099 204 L CA 0.546 55.413 54.840 0.045 0.000 0.828 204 L CB 0.810 42.897 42.059 0.047 0.000 1.150 204 L HN 0.576 nan 8.230 nan 0.000 0.442 205 M N 6.279 125.915 119.600 0.061 0.000 1.999 205 M HA 0.299 4.780 4.480 0.001 0.000 0.299 205 M C -1.045 175.305 176.300 0.084 0.000 0.900 205 M CA -0.608 54.739 55.300 0.077 0.000 0.904 205 M CB 1.526 34.178 32.600 0.087 0.000 1.477 205 M HN 0.198 nan 8.290 nan 0.000 0.403 206 V N 4.216 124.174 119.914 0.074 0.000 2.427 206 V HA 0.245 4.366 4.120 0.001 0.000 0.268 206 V C -0.354 175.787 176.094 0.080 0.000 1.046 206 V CA -0.462 61.880 62.300 0.071 0.000 0.970 206 V CB 1.234 33.088 31.823 0.052 0.000 1.001 206 V HN 0.584 nan 8.190 nan 0.000 0.476 207 L N 7.796 129.073 121.223 0.091 0.000 2.316 207 L HA 0.582 4.923 4.340 0.001 0.000 0.280 207 L C -0.613 176.289 176.870 0.054 0.000 1.006 207 L CA 0.084 54.982 54.840 0.098 0.000 0.836 207 L CB 1.135 43.286 42.059 0.155 0.000 1.221 207 L HN 0.507 nan 8.230 nan 0.000 0.418 208 L N 6.103 127.350 121.223 0.040 0.000 2.282 208 L HA 0.566 4.907 4.340 0.001 0.000 0.288 208 L C -0.614 176.253 176.870 -0.005 0.000 1.033 208 L CA -0.533 54.314 54.840 0.012 0.000 0.807 208 L CB 1.544 43.615 42.059 0.020 0.000 1.209 208 L HN 0.414 nan 8.230 nan 0.000 0.423 209 I N 2.783 123.315 120.570 -0.063 0.000 2.436 209 I HA 0.245 4.416 4.170 0.001 0.000 0.289 209 I C 0.291 176.285 176.117 -0.204 0.000 1.010 209 I CA -0.123 61.087 61.300 -0.149 0.000 1.098 209 I CB 1.579 39.446 38.000 -0.222 0.000 1.266 209 I HN 0.725 nan 8.210 nan 0.000 0.434 210 D N 2.846 123.083 120.400 -0.272 0.000 3.012 210 D HA -0.196 4.445 4.640 0.001 0.000 0.222 210 D C 0.512 176.854 176.300 0.072 0.000 1.167 210 D CA 1.031 54.952 54.000 -0.131 0.000 0.854 210 D CB -0.196 40.467 40.800 -0.229 0.000 1.107 210 D HN 0.697 nan 8.370 nan 0.000 0.421 211 E N 0.419 120.664 120.200 0.074 0.000 2.390 211 E HA 0.196 4.547 4.350 0.001 0.000 0.261 211 E C 0.187 176.924 176.600 0.228 0.000 1.076 211 E CA -0.149 56.312 56.400 0.103 0.000 0.905 211 E CB 0.642 30.373 29.700 0.052 0.000 0.984 211 E HN 0.100 nan 8.360 nan 0.000 0.427 212 R N 4.779 125.418 120.500 0.232 0.000 2.537 212 R HA 0.065 4.406 4.340 0.001 0.000 0.280 212 R C -1.684 174.704 176.300 0.146 0.000 1.058 212 R CA -1.123 55.169 56.100 0.321 0.000 1.057 212 R CB 0.042 30.476 30.300 0.224 0.000 0.973 212 R HN 0.521 nan 8.270 nan 0.000 0.438 213 P HA -0.273 nan 4.420 nan 0.000 0.217 213 P C 0.961 178.271 177.300 0.017 0.000 1.151 213 P CA 1.399 64.499 63.100 -0.001 0.000 0.849 213 P CB 0.172 31.841 31.700 -0.053 0.000 0.787 214 E N 0.205 120.428 120.200 0.037 0.000 2.216 214 E HA -0.182 4.169 4.350 0.001 0.000 0.192 214 E C 1.767 178.382 176.600 0.025 0.000 0.988 214 E CA 1.077 57.492 56.400 0.026 0.000 0.834 214 E CB -0.902 28.815 29.700 0.029 0.000 0.772 214 E HN 0.306 nan 8.360 nan 0.000 0.479 215 E N 0.783 121.005 120.200 0.036 0.000 2.478 215 E HA -0.031 4.320 4.350 0.001 0.000 0.198 215 E C 1.762 178.375 176.600 0.023 0.000 1.046 215 E CA 0.298 56.715 56.400 0.028 0.000 0.870 215 E CB 0.262 29.982 29.700 0.034 0.000 0.818 215 E HN 0.098 nan 8.360 nan 0.000 0.527 216 V N -0.084 119.843 119.914 0.022 0.000 2.407 216 V HA -0.181 3.940 4.120 0.001 0.000 0.245 216 V C 2.158 178.255 176.094 0.005 0.000 1.041 216 V CA 1.961 64.269 62.300 0.013 0.000 1.040 216 V CB -0.452 31.376 31.823 0.009 0.000 0.671 216 V HN 0.334 nan 8.190 nan 0.000 0.455 217 T N -0.377 114.179 114.554 0.003 0.000 2.759 217 T HA -0.251 4.100 4.350 0.001 0.000 0.269 217 T C 1.835 176.535 174.700 -0.000 0.000 1.042 217 T CA 1.815 63.913 62.100 -0.002 0.000 1.140 217 T CB -0.202 68.664 68.868 -0.003 0.000 0.864 217 T HN 0.576 nan 8.240 nan 0.000 0.455 218 E N 0.179 120.381 120.200 0.003 0.000 2.106 218 E HA -0.127 4.224 4.350 0.001 0.000 0.192 218 E C 2.121 178.723 176.600 0.004 0.000 0.984 218 E CA 0.901 57.302 56.400 0.002 0.000 0.806 218 E CB -0.118 29.584 29.700 0.003 0.000 0.750 218 E HN 0.282 nan 8.360 nan 0.000 0.458 219 M N 0.723 120.327 119.600 0.007 0.000 2.229 219 M HA -0.132 4.349 4.480 0.001 0.000 0.264 219 M C 1.806 178.111 176.300 0.009 0.000 1.063 219 M CA 1.589 56.895 55.300 0.010 0.000 1.114 219 M CB 0.136 32.744 32.600 0.014 0.000 1.387 219 M HN 0.026 nan 8.290 nan 0.000 0.420 220 Q N -0.825 118.977 119.800 0.004 0.000 2.297 220 Q HA -0.042 4.299 4.340 0.001 0.000 0.204 220 Q C 0.959 176.959 176.000 -0.000 0.000 0.962 220 Q CA 0.861 56.664 55.803 -0.000 0.000 0.879 220 Q CB 0.099 28.833 28.738 -0.007 0.000 0.947 220 Q HN 0.476 nan 8.270 nan 0.000 0.462 221 R N -0.524 119.976 120.500 0.000 0.000 2.586 221 R HA 0.260 4.601 4.340 0.001 0.000 0.336 221 R C 0.759 177.060 176.300 0.001 0.000 1.060 221 R CA 0.017 56.117 56.100 -0.001 0.000 1.079 221 R CB 0.680 30.978 30.300 -0.003 0.000 1.317 221 R HN 0.153 nan 8.270 nan 0.000 0.568 222 L N -1.206 120.019 121.223 0.004 0.000 2.860 222 L HA 0.218 4.559 4.340 0.001 0.000 0.251 222 L C 0.072 176.949 176.870 0.012 0.000 1.041 222 L CA 0.056 54.900 54.840 0.006 0.000 0.985 222 L CB 0.908 42.969 42.059 0.003 0.000 1.656 222 L HN -0.144 nan 8.230 nan 0.000 0.526 223 V N 2.237 122.160 119.914 0.015 0.000 2.479 223 V HA 0.013 4.134 4.120 0.001 0.000 0.281 223 V C 0.549 176.656 176.094 0.022 0.000 1.031 223 V CA 0.055 62.368 62.300 0.022 0.000 1.038 223 V CB 0.746 32.584 31.823 0.026 0.000 0.981 223 V HN 0.184 nan 8.190 nan 0.000 0.478 224 K N 4.746 125.162 120.400 0.026 0.000 2.480 224 K HA 0.473 4.793 4.320 0.001 0.000 0.241 224 K C 0.533 177.147 176.600 0.025 0.000 1.261 224 K CA 0.107 56.408 56.287 0.023 0.000 1.193 224 K CB 0.209 32.725 32.500 0.027 0.000 1.598 224 K HN 0.957 nan 8.250 nan 0.000 0.278 225 G N 0.763 109.578 108.800 0.024 0.000 2.348 225 G HA2 -0.006 3.955 3.960 0.001 0.000 0.296 225 G HA3 -0.006 3.955 3.960 0.001 0.000 0.296 225 G C -1.677 173.242 174.900 0.031 0.000 1.258 225 G CA -0.817 44.300 45.100 0.029 0.000 0.868 225 G HN 0.279 nan 8.290 nan 0.000 0.488 226 E N -0.438 119.787 120.200 0.042 0.000 2.290 226 E HA 0.477 4.828 4.350 0.001 0.000 0.277 226 E C -0.465 176.162 176.600 0.045 0.000 1.035 226 E CA -0.156 56.271 56.400 0.046 0.000 0.873 226 E CB 1.186 30.931 29.700 0.074 0.000 1.029 226 E HN 0.378 nan 8.360 nan 0.000 0.419 227 V N 5.864 125.793 119.914 0.025 0.000 2.350 227 V HA 0.323 4.443 4.120 0.001 0.000 0.285 227 V C -0.641 175.461 176.094 0.013 0.000 1.014 227 V CA -0.874 61.441 62.300 0.025 0.000 0.831 227 V CB 1.426 33.257 31.823 0.013 0.000 1.000 227 V HN 0.490 nan 8.190 nan 0.000 0.433 228 V N 3.794 123.737 119.914 0.048 0.000 2.448 228 V HA 0.936 5.057 4.120 0.001 0.000 0.295 228 V C 0.205 176.338 176.094 0.064 0.000 1.025 228 V CA -0.368 61.966 62.300 0.056 0.000 0.859 228 V CB 1.563 33.489 31.823 0.172 0.000 0.988 228 V HN 1.003 nan 8.190 nan 0.000 0.431 229 A N 3.485 126.331 122.820 0.043 0.000 2.520 229 A HA 0.881 5.202 4.320 0.001 0.000 0.298 229 A C -0.405 177.211 177.584 0.053 0.000 1.051 229 A CA -0.466 51.599 52.037 0.046 0.000 0.690 229 A CB 2.103 21.120 19.000 0.028 0.000 1.281 229 A HN 1.091 nan 8.150 nan 0.000 0.402 230 S N 0.976 116.728 115.700 0.087 0.000 2.552 230 S HA 0.694 5.165 4.470 0.001 0.000 0.314 230 S C 0.127 174.822 174.600 0.157 0.000 1.099 230 S CA 0.057 58.330 58.200 0.121 0.000 1.070 230 S CB 0.877 64.198 63.200 0.202 0.000 0.998 230 S HN 1.497 nan 8.310 nan 0.000 0.474 231 T N 0.317 114.919 114.554 0.079 0.000 2.754 231 T HA 0.370 4.721 4.350 0.001 0.000 0.286 231 T C 1.010 175.786 174.700 0.126 0.000 0.997 231 T CA -0.573 61.555 62.100 0.045 0.000 0.982 231 T CB -0.087 68.708 68.868 -0.121 0.000 1.027 231 T HN 0.790 nan 8.240 nan 0.000 0.529 232 F N 0.062 120.063 119.950 0.086 0.000 2.558 232 F HA 0.134 4.662 4.527 0.001 0.000 0.298 232 F C 1.464 177.307 175.800 0.072 0.000 1.119 232 F CA 0.213 58.269 58.000 0.093 0.000 1.451 232 F CB -0.696 38.321 39.000 0.028 0.000 1.091 232 F HN 0.520 nan 8.300 nan 0.000 0.563 233 D N 0.339 120.451 120.400 -0.480 0.000 2.325 233 D HA 0.011 4.652 4.640 0.001 0.000 0.234 233 D C -0.202 176.009 176.300 -0.147 0.000 1.122 233 D CA 0.035 53.856 54.000 -0.299 0.000 0.850 233 D CB -0.479 40.063 40.800 -0.431 0.000 0.921 233 D HN 0.512 nan 8.370 nan 0.000 0.513 234 E N 1.181 121.321 120.200 -0.100 0.000 2.244 234 E HA 0.357 4.708 4.350 0.001 0.000 0.266 234 E C -2.358 174.134 176.600 -0.181 0.000 0.914 234 E CA -2.167 54.151 56.400 -0.137 0.000 0.794 234 E CB 1.961 31.563 29.700 -0.164 0.000 1.210 234 E HN 0.045 nan 8.360 nan 0.000 0.414 235 P HA -0.021 nan 4.420 nan 0.000 0.271 235 P C -0.053 177.065 177.300 -0.304 0.000 1.233 235 P CA 0.085 63.086 63.100 -0.165 0.000 0.789 235 P CB 0.712 32.344 31.700 -0.114 0.000 0.951 236 A N 1.590 124.322 122.820 -0.147 0.000 2.019 236 A HA -0.160 4.161 4.320 0.001 0.000 0.219 236 A C 2.225 179.729 177.584 -0.133 0.000 1.164 236 A CA 1.986 53.975 52.037 -0.080 0.000 0.644 236 A CB -1.556 17.460 19.000 0.027 0.000 0.805 236 A HN 0.672 nan 8.150 nan 0.000 0.449 237 S N -0.196 115.429 115.700 -0.125 0.000 2.402 237 S HA -0.185 4.285 4.470 0.001 0.000 0.229 237 S C 1.940 176.464 174.600 -0.127 0.000 1.021 237 S CA 1.298 59.443 58.200 -0.093 0.000 0.974 237 S CB -0.331 62.836 63.200 -0.055 0.000 0.800 237 S HN 0.536 nan 8.310 nan 0.000 0.484 238 R N 1.119 121.487 120.500 -0.220 0.000 2.092 238 R HA -0.047 4.294 4.340 0.001 0.000 0.231 238 R C 2.251 178.452 176.300 -0.165 0.000 1.119 238 R CA 1.708 57.685 56.100 -0.205 0.000 0.970 238 R CB -0.669 29.474 30.300 -0.261 0.000 0.864 238 R HN 0.574 nan 8.270 nan 0.000 0.440 239 H N -0.678 118.343 119.070 -0.082 0.000 2.353 239 H HA -0.058 4.499 4.556 0.002 0.000 0.300 239 H C 2.094 177.300 175.328 -0.203 0.000 1.090 239 H CA 1.733 57.705 56.048 -0.127 0.000 1.327 239 H CB -0.533 29.138 29.762 -0.151 0.000 1.383 239 H HN 0.069 nan 8.280 nan 0.000 0.508 240 V N 1.396 121.219 119.914 -0.151 0.000 2.295 240 V HA -0.214 3.907 4.120 0.001 0.000 0.246 240 V C 2.711 178.758 176.094 -0.078 0.000 1.049 240 V CA 1.719 63.851 62.300 -0.280 0.000 1.024 240 V CB -0.459 31.223 31.823 -0.235 0.000 0.648 240 V HN 0.376 nan 8.190 nan 0.000 0.447 241 Q N -0.303 119.477 119.800 -0.033 0.000 2.135 241 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 241 Q C 2.245 178.266 176.000 0.034 0.000 0.981 241 Q CA 1.839 57.648 55.803 0.011 0.000 0.856 241 Q CB -0.118 28.625 28.738 0.008 0.000 0.902 241 Q HN 0.537 nan 8.270 nan 0.000 0.425 242 V N 0.475 120.420 119.914 0.052 0.000 2.346 242 V HA -0.171 3.950 4.120 0.001 0.000 0.244 242 V C 2.363 178.526 176.094 0.114 0.000 1.037 242 V CA 1.607 63.977 62.300 0.118 0.000 1.029 242 V CB -0.805 31.099 31.823 0.137 0.000 0.663 242 V HN 0.406 nan 8.190 nan 0.000 0.454 243 A N -0.489 122.379 122.820 0.080 0.000 1.969 243 A HA -0.213 4.107 4.320 0.001 0.000 0.218 243 A C 2.111 179.885 177.584 0.317 0.000 1.169 243 A CA 1.887 54.024 52.037 0.167 0.000 0.635 243 A CB -0.412 18.543 19.000 -0.075 0.000 0.810 243 A HN 0.540 nan 8.150 nan 0.000 0.445 244 E N -1.029 119.296 120.200 0.208 0.000 2.106 244 E HA -0.134 4.217 4.350 0.001 0.000 0.192 244 E C 1.843 178.487 176.600 0.073 0.000 0.984 244 E CA 1.337 57.854 56.400 0.195 0.000 0.806 244 E CB -0.223 29.572 29.700 0.160 0.000 0.750 244 E HN 0.508 nan 8.360 nan 0.000 0.458 245 M N -0.904 118.685 119.600 -0.018 0.000 2.229 245 M HA -0.071 4.410 4.480 0.001 0.000 0.264 245 M C 1.588 177.779 176.300 -0.181 0.000 1.063 245 M CA 0.969 56.139 55.300 -0.216 0.000 1.114 245 M CB 0.211 32.499 32.600 -0.520 0.000 1.387 245 M HN 0.046 nan 8.290 nan 0.000 0.420 246 V N -0.761 119.152 119.914 -0.001 0.000 2.379 246 V HA -0.144 3.977 4.120 0.001 0.000 0.243 246 V C 2.160 178.277 176.094 0.039 0.000 1.035 246 V CA 1.276 63.621 62.300 0.075 0.000 1.035 246 V CB -0.600 31.338 31.823 0.193 0.000 0.673 246 V HN 0.451 nan 8.190 nan 0.000 0.457 247 I N 0.339 120.940 120.570 0.052 0.000 2.286 247 I HA -0.173 3.998 4.170 0.001 0.000 0.248 247 I C 2.421 178.485 176.117 -0.088 0.000 1.115 247 I CA 1.665 62.893 61.300 -0.120 0.000 1.392 247 I CB -0.257 37.612 38.000 -0.218 0.000 1.065 247 I HN 0.265 nan 8.210 nan 0.000 0.418 248 E N 0.298 120.475 120.200 -0.037 0.000 2.072 248 E HA -0.232 4.119 4.350 0.001 0.000 0.190 248 E C 2.140 178.719 176.600 -0.035 0.000 0.982 248 E CA 0.828 57.206 56.400 -0.035 0.000 0.803 248 E CB -0.456 29.231 29.700 -0.022 0.000 0.755 248 E HN 0.513 nan 8.360 nan 0.000 0.453 249 K N 0.890 121.266 120.400 -0.040 0.000 2.103 249 K HA -0.106 4.215 4.320 0.001 0.000 0.207 249 K C 2.008 178.605 176.600 -0.004 0.000 1.048 249 K CA 1.268 57.541 56.287 -0.022 0.000 0.930 249 K CB -0.025 32.469 32.500 -0.010 0.000 0.716 249 K HN 0.062 nan 8.250 nan 0.000 0.444 250 A N 1.156 123.966 122.820 -0.015 0.000 1.929 250 A HA -0.109 4.212 4.320 0.001 0.000 0.216 250 A C 1.855 179.421 177.584 -0.029 0.000 1.176 250 A CA 1.267 53.291 52.037 -0.021 0.000 0.628 250 A CB -0.226 18.743 19.000 -0.051 0.000 0.816 250 A HN 0.265 nan 8.150 nan 0.000 0.444 251 K N -0.671 119.703 120.400 -0.044 0.000 2.097 251 K HA -0.085 4.236 4.320 0.001 0.000 0.205 251 K C 2.131 178.736 176.600 0.008 0.000 1.050 251 K CA 1.008 57.274 56.287 -0.035 0.000 0.938 251 K CB -0.088 32.382 32.500 -0.050 0.000 0.718 251 K HN 0.250 nan 8.250 nan 0.000 0.442 252 R N 0.437 120.945 120.500 0.013 0.000 2.115 252 R HA 0.013 4.354 4.340 0.001 0.000 0.226 252 R C 2.053 178.390 176.300 0.062 0.000 1.100 252 R CA 0.619 56.743 56.100 0.040 0.000 0.980 252 R CB -0.434 29.865 30.300 -0.001 0.000 0.875 252 R HN 0.179 nan 8.270 nan 0.000 0.445 253 L N 0.764 122.008 121.223 0.036 0.000 2.291 253 L HA -0.033 4.308 4.340 0.001 0.000 0.214 253 L C 2.154 179.076 176.870 0.086 0.000 1.120 253 L CA 0.942 55.819 54.840 0.061 0.000 0.799 253 L CB -0.476 41.611 42.059 0.048 0.000 0.925 253 L HN -0.076 nan 8.230 nan 0.000 0.446 254 V N -0.448 119.501 119.914 0.059 0.000 2.488 254 V HA -0.180 3.941 4.120 0.001 0.000 0.246 254 V C 2.268 178.405 176.094 0.072 0.000 1.046 254 V CA 1.006 63.334 62.300 0.047 0.000 1.053 254 V CB -0.286 31.544 31.823 0.011 0.000 0.679 254 V HN 0.418 nan 8.190 nan 0.000 0.458 255 E N -0.421 119.841 120.200 0.104 0.000 2.153 255 E HA -0.215 4.136 4.350 0.001 0.000 0.194 255 E C 1.579 178.254 176.600 0.125 0.000 0.988 255 E CA 1.208 57.678 56.400 0.117 0.000 0.811 255 E CB -0.139 29.653 29.700 0.153 0.000 0.746 255 E HN 0.673 nan 8.360 nan 0.000 0.466 256 H N 0.113 119.205 119.070 0.037 0.000 2.555 256 H HA 0.183 4.740 4.556 0.001 0.000 0.283 256 H C -0.212 175.135 175.328 0.031 0.000 1.037 256 H CA 0.177 56.252 56.048 0.044 0.000 1.169 256 H CB -0.011 29.794 29.762 0.071 0.000 1.375 256 H HN 0.020 nan 8.280 nan 0.000 0.582 257 K N -0.303 120.152 120.400 0.091 0.000 3.281 257 K HA -0.202 4.119 4.320 0.001 0.000 0.295 257 K C -0.413 176.213 176.600 0.044 0.000 1.233 257 K CA 0.588 56.903 56.287 0.046 0.000 0.866 257 K CB -0.874 31.638 32.500 0.020 0.000 1.265 257 K HN 0.309 nan 8.250 nan 0.000 0.482 258 K N 1.244 121.679 120.400 0.059 0.000 2.138 258 K HA 0.204 4.524 4.320 0.001 0.000 0.263 258 K C -0.449 176.161 176.600 0.017 0.000 0.965 258 K CA -0.843 55.464 56.287 0.032 0.000 0.868 258 K CB 1.103 33.623 32.500 0.033 0.000 1.083 258 K HN 0.004 nan 8.250 nan 0.000 0.443 259 D N 2.318 122.719 120.400 0.002 0.000 2.317 259 D HA 0.138 4.778 4.640 0.001 0.000 0.252 259 D C -0.448 175.849 176.300 -0.005 0.000 1.174 259 D CA -0.017 53.979 54.000 -0.007 0.000 0.866 259 D CB 1.266 42.056 40.800 -0.017 0.000 1.127 259 D HN 0.035 nan 8.370 nan 0.000 0.467 260 V N 3.661 123.571 119.914 -0.007 0.000 2.555 260 V HA 0.486 4.607 4.120 0.001 0.000 0.302 260 V C 0.347 176.437 176.094 -0.007 0.000 1.038 260 V CA -0.832 61.467 62.300 -0.002 0.000 0.887 260 V CB 1.909 33.731 31.823 -0.002 0.000 0.991 260 V HN 0.332 nan 8.190 nan 0.000 0.434 261 I N 5.056 125.631 120.570 0.008 0.000 2.418 261 I HA 0.485 4.655 4.170 0.001 0.000 0.287 261 I C -0.680 175.457 176.117 0.033 0.000 1.008 261 I CA -0.290 61.019 61.300 0.014 0.000 1.104 261 I CB 1.874 39.886 38.000 0.021 0.000 1.264 261 I HN 0.439 nan 8.210 nan 0.000 0.438 262 I N 6.997 127.589 120.570 0.036 0.000 2.321 262 I HA 0.287 4.458 4.170 0.001 0.000 0.291 262 I C -0.276 175.896 176.117 0.093 0.000 0.998 262 I CA -0.444 60.898 61.300 0.069 0.000 1.227 262 I CB 1.169 39.209 38.000 0.067 0.000 1.368 262 I HN 0.375 nan 8.210 nan 0.000 0.466 263 L N 7.617 128.896 121.223 0.093 0.000 2.407 263 L HA 0.299 4.640 4.340 0.001 0.000 0.261 263 L C -0.325 176.602 176.870 0.095 0.000 1.108 263 L CA -0.639 54.254 54.840 0.088 0.000 0.995 263 L CB 0.592 42.692 42.059 0.068 0.000 1.349 263 L HN 0.463 nan 8.230 nan 0.000 0.423 264 L N 1.956 123.254 121.223 0.124 0.000 2.367 264 L HA 0.252 4.593 4.340 0.001 0.000 0.275 264 L C 0.037 176.926 176.870 0.033 0.000 1.129 264 L CA 0.522 55.425 54.840 0.105 0.000 0.839 264 L CB 0.652 42.813 42.059 0.170 0.000 1.133 264 L HN 0.266 nan 8.230 nan 0.000 0.453 265 D N 3.789 124.189 120.400 0.001 0.000 2.274 265 D HA 0.308 4.949 4.640 0.001 0.000 0.239 265 D C -0.538 175.714 176.300 -0.081 0.000 1.104 265 D CA 0.792 54.773 54.000 -0.031 0.000 0.840 265 D CB 0.824 41.612 40.800 -0.020 0.000 1.100 265 D HN 0.845 nan 8.370 nan 0.000 0.477 266 S N 2.548 118.186 115.700 -0.104 0.000 3.388 266 S HA -0.239 4.232 4.470 0.001 0.000 0.569 266 S C 0.760 175.229 174.600 -0.217 0.000 0.676 266 S CA 0.252 58.360 58.200 -0.153 0.000 1.373 266 S CB -1.787 61.328 63.200 -0.142 0.000 1.106 266 S HN 0.636 nan 8.310 nan 0.000 0.833 267 I N 2.882 123.277 120.570 -0.292 0.000 3.059 267 I HA -0.078 4.093 4.170 0.001 0.000 0.270 267 I C 2.285 178.149 176.117 -0.422 0.000 1.238 267 I CA 1.396 62.437 61.300 -0.432 0.000 1.478 267 I CB -0.142 37.457 38.000 -0.669 0.000 1.097 267 I HN 1.022 nan 8.210 nan 0.000 0.455 268 T N -1.781 112.589 114.554 -0.306 0.000 2.812 268 T HA -0.079 4.272 4.350 0.001 0.000 0.264 268 T C 2.073 176.684 174.700 -0.148 0.000 1.042 268 T CA 0.437 62.421 62.100 -0.193 0.000 1.140 268 T CB -0.309 68.486 68.868 -0.122 0.000 0.870 268 T HN 0.181 nan 8.240 nan 0.000 0.445 269 R N 0.641 121.037 120.500 -0.173 0.000 2.148 269 R HA 0.178 4.519 4.340 0.001 0.000 0.227 269 R C 2.323 178.493 176.300 -0.216 0.000 1.103 269 R CA 0.566 56.556 56.100 -0.185 0.000 0.983 269 R CB -1.057 29.114 30.300 -0.216 0.000 0.874 269 R HN 0.390 nan 8.270 nan 0.000 0.451 270 L N 0.546 121.626 121.223 -0.238 0.000 2.072 270 L HA 0.067 4.408 4.340 0.001 0.000 0.205 270 L C 2.107 178.898 176.870 -0.132 0.000 1.079 270 L CA 1.792 56.473 54.840 -0.265 0.000 0.752 270 L CB -0.709 41.138 42.059 -0.354 0.000 0.906 270 L HN 0.082 nan 8.230 nan 0.000 0.436 271 A N -0.714 122.078 122.820 -0.047 0.000 2.015 271 A HA -0.140 4.181 4.320 0.001 0.000 0.219 271 A C 2.355 179.993 177.584 0.089 0.000 1.163 271 A CA 1.049 53.153 52.037 0.111 0.000 0.646 271 A CB -0.505 18.565 19.000 0.118 0.000 0.806 271 A HN 0.392 nan 8.150 nan 0.000 0.448 272 R N -0.471 120.033 120.500 0.008 0.000 2.092 272 R HA -0.076 4.264 4.340 0.001 0.000 0.231 272 R C 2.390 178.702 176.300 0.020 0.000 1.119 272 R CA 1.365 57.471 56.100 0.011 0.000 0.970 272 R CB -0.646 29.638 30.300 -0.027 0.000 0.864 272 R HN 0.532 nan 8.270 nan 0.000 0.440 273 A N -0.192 122.612 122.820 -0.027 0.000 1.897 273 A HA -0.128 4.193 4.320 0.001 0.000 0.215 273 A C 1.612 179.179 177.584 -0.027 0.000 1.181 273 A CA 0.842 52.858 52.037 -0.034 0.000 0.620 273 A CB -0.595 18.352 19.000 -0.088 0.000 0.821 273 A HN 0.260 nan 8.150 nan 0.000 0.443 274 Y N 0.263 120.577 120.300 0.023 0.000 2.680 274 Y HA -0.090 4.461 4.550 0.001 0.000 0.303 274 Y C 2.159 178.083 175.900 0.040 0.000 1.166 274 Y CA 1.035 59.153 58.100 0.030 0.000 1.344 274 Y CB -0.514 37.962 38.460 0.027 0.000 1.002 274 Y HN 0.616 nan 8.280 nan 0.000 0.537 275 N N -0.900 117.899 118.700 0.166 0.000 2.545 275 N HA -0.093 4.648 4.740 0.001 0.000 0.190 275 N C 1.599 177.159 175.510 0.083 0.000 1.043 275 N CA 1.308 54.428 53.050 0.116 0.000 0.879 275 N CB -0.281 38.263 38.487 0.095 0.000 1.210 275 N HN 0.092 nan 8.380 nan 0.000 0.437 276 T N -2.241 112.354 114.554 0.067 0.000 3.085 276 T HA 0.050 4.401 4.350 0.001 0.000 0.263 276 T C 1.638 176.367 174.700 0.048 0.000 1.127 276 T CA 0.577 62.708 62.100 0.051 0.000 1.103 276 T CB -0.156 68.739 68.868 0.045 0.000 0.921 276 T HN 0.017 nan 8.240 nan 0.000 0.510 277 V N 1.836 121.785 119.914 0.059 0.000 3.354 277 V HA 0.236 4.357 4.120 0.001 0.000 0.258 277 V C 0.859 176.992 176.094 0.066 0.000 1.159 277 V CA 0.254 62.587 62.300 0.054 0.000 1.125 277 V CB 0.286 32.140 31.823 0.051 0.000 0.774 277 V HN 0.602 nan 8.190 nan 0.000 0.464 278 V N -1.420 118.541 119.914 0.079 0.000 2.481 278 V HA 0.560 4.681 4.120 0.001 0.000 0.286 278 V C -1.068 175.059 176.094 0.055 0.000 1.042 278 V CA -1.338 61.006 62.300 0.073 0.000 0.928 278 V CB 0.523 32.399 31.823 0.088 0.000 0.986 278 V HN 0.195 nan 8.190 nan 0.000 0.462 279 P HA 0.529 nan 4.420 nan 0.000 0.200 279 P C 0.053 177.374 177.300 0.036 0.000 1.048 279 P CA 0.959 64.082 63.100 0.037 0.000 0.734 279 P CB 0.178 31.897 31.700 0.032 0.000 0.648 285 L N 3.987 125.218 121.223 0.015 0.000 2.506 285 L HA 0.773 5.113 4.340 0.001 0.000 0.247 285 L C -0.184 176.695 176.870 0.015 0.000 1.141 285 L CA 0.384 55.234 54.840 0.017 0.000 0.973 285 L CB 1.126 43.196 42.059 0.017 0.000 1.319 285 L HN 0.513 nan 8.230 nan 0.000 0.455 286 T N -2.971 111.592 114.554 0.015 0.000 2.886 286 T HA 0.684 5.035 4.350 0.001 0.000 0.292 286 T C 0.781 175.490 174.700 0.016 0.000 1.012 286 T CA -0.019 62.089 62.100 0.013 0.000 0.982 286 T CB 2.251 71.125 68.868 0.010 0.000 1.018 286 T HN 0.520 nan 8.240 nan 0.000 0.451 287 G N 0.854 109.664 108.800 0.016 0.000 2.299 287 G HA2 0.127 4.087 3.960 0.001 0.000 0.237 287 G HA3 0.127 4.087 3.960 0.001 0.000 0.237 287 G C 0.957 175.870 174.900 0.021 0.000 1.027 287 G CA 0.831 45.941 45.100 0.018 0.000 0.619 287 G HN 2.277 nan 8.290 nan 0.000 0.513 288 G N -1.656 107.158 108.800 0.022 0.000 3.151 288 G HA2 0.196 4.157 3.960 0.001 0.000 0.197 288 G HA3 0.196 4.157 3.960 0.001 0.000 0.197 288 G C 0.632 175.550 174.900 0.030 0.000 1.682 288 G CA 1.053 46.168 45.100 0.025 0.000 1.205 288 G HN 1.890 nan 8.290 nan 0.000 0.510 289 V N 2.800 122.735 119.914 0.036 0.000 2.539 289 V HA 0.576 4.697 4.120 0.001 0.000 0.292 289 V C -0.150 175.969 176.094 0.041 0.000 1.045 289 V CA -0.419 61.907 62.300 0.044 0.000 0.945 289 V CB 1.620 33.477 31.823 0.057 0.000 0.993 289 V HN 0.492 nan 8.190 nan 0.000 0.464 290 D N 4.061 124.488 120.400 0.045 0.000 2.372 290 D HA 0.230 4.871 4.640 0.001 0.000 0.243 290 D C 0.851 177.175 176.300 0.039 0.000 1.121 290 D CA 0.544 54.568 54.000 0.040 0.000 0.898 290 D CB 2.166 42.993 40.800 0.045 0.000 1.202 290 D HN 0.695 nan 8.370 nan 0.000 0.428 291 A N 4.304 127.140 122.820 0.026 0.000 1.898 291 A HA -0.184 4.137 4.320 0.001 0.000 0.216 291 A C 1.735 179.332 177.584 0.022 0.000 1.181 291 A CA 1.011 53.058 52.037 0.017 0.000 0.620 291 A CB -0.204 18.799 19.000 0.004 0.000 0.819 291 A HN 0.622 nan 8.150 nan 0.000 0.442 292 N N 0.308 119.025 118.700 0.028 0.000 2.459 292 N HA 0.025 4.766 4.740 0.001 0.000 0.181 292 N C 1.544 177.101 175.510 0.077 0.000 1.046 292 N CA 1.058 54.132 53.050 0.041 0.000 0.904 292 N CB -0.358 38.149 38.487 0.034 0.000 0.964 292 N HN 0.471 nan 8.380 nan 0.000 0.444 293 A N 0.185 123.050 122.820 0.074 0.000 2.168 293 A HA 0.064 4.384 4.320 0.001 0.000 0.215 293 A C 1.890 179.534 177.584 0.101 0.000 1.152 293 A CA 0.497 52.590 52.037 0.094 0.000 0.716 293 A CB -0.317 18.741 19.000 0.098 0.000 0.794 293 A HN 0.204 nan 8.150 nan 0.000 0.465 294 L N -1.576 119.700 121.223 0.089 0.000 2.592 294 L HA 0.065 4.405 4.340 0.001 0.000 0.227 294 L C 2.044 178.967 176.870 0.088 0.000 1.127 294 L CA 0.258 55.150 54.840 0.086 0.000 0.884 294 L CB -0.360 41.723 42.059 0.040 0.000 1.065 294 L HN 0.620 nan 8.230 nan 0.000 0.457 295 H N 0.237 119.287 119.070 -0.034 0.000 2.403 295 H HA -0.023 4.534 4.556 0.001 0.000 0.298 295 H C 2.008 177.282 175.328 -0.090 0.000 1.059 295 H CA 0.653 56.670 56.048 -0.051 0.000 1.363 295 H CB 0.525 30.262 29.762 -0.041 0.000 1.410 295 H HN 0.204 nan 8.280 nan 0.000 0.528 296 R N -0.026 120.307 120.500 -0.277 0.000 2.066 296 R HA -0.051 4.290 4.340 0.001 0.000 0.232 296 R C -0.681 175.341 176.300 -0.463 0.000 1.131 296 R CA 1.070 56.806 56.100 -0.607 0.000 0.955 296 R CB -1.619 28.017 30.300 -1.106 0.000 0.851 296 R HN 0.474 nan 8.270 nan 0.000 0.432 297 P HA -0.059 nan 4.420 nan 0.000 0.219 297 P C 1.060 178.615 177.300 0.424 0.000 1.150 297 P CA 1.081 64.301 63.100 0.200 0.000 0.814 297 P CB 0.012 31.933 31.700 0.368 0.000 0.787 298 K N -0.337 120.244 120.400 0.301 0.000 2.155 298 K HA 0.010 4.331 4.320 0.001 0.000 0.203 298 K C 2.120 178.855 176.600 0.225 0.000 1.052 298 K CA 0.860 57.312 56.287 0.274 0.000 0.948 298 K CB -0.210 32.311 32.500 0.034 0.000 0.728 298 K HN 0.192 nan 8.250 nan 0.000 0.448 299 R N -0.274 120.280 120.500 0.090 0.000 2.090 299 R HA -0.051 4.290 4.340 0.001 0.000 0.228 299 R C 2.233 178.580 176.300 0.079 0.000 1.110 299 R CA 0.850 56.955 56.100 0.008 0.000 0.973 299 R CB -0.326 29.881 30.300 -0.155 0.000 0.869 299 R HN 0.140 nan 8.270 nan 0.000 0.440 300 F N 0.625 120.593 119.950 0.030 0.000 2.095 300 F HA -0.244 4.284 4.527 0.001 0.000 0.298 300 F C 2.024 177.930 175.800 0.177 0.000 1.104 300 F CA 1.566 59.625 58.000 0.098 0.000 1.232 300 F CB -0.316 38.781 39.000 0.162 0.000 0.987 300 F HN -0.079 nan 8.300 nan 0.000 0.475 301 F N 0.451 120.632 119.950 0.384 0.000 2.146 301 F HA 0.012 4.540 4.527 0.001 0.000 0.298 301 F C 2.347 178.207 175.800 0.099 0.000 1.096 301 F CA 1.212 59.382 58.000 0.283 0.000 1.275 301 F CB -0.690 38.562 39.000 0.419 0.000 1.008 301 F HN -0.016 nan 8.300 nan 0.000 0.480 302 G N -0.586 108.244 108.800 0.050 0.000 2.679 302 G HA2 -0.107 3.854 3.960 0.001 0.000 0.212 302 G HA3 -0.107 3.854 3.960 0.001 0.000 0.212 302 G C 1.574 176.382 174.900 -0.154 0.000 1.137 302 G CA 0.500 45.533 45.100 -0.111 0.000 0.787 302 G HN 0.507 nan 8.290 nan 0.000 0.534 303 A N 0.399 123.125 122.820 -0.157 0.000 2.121 303 A HA 0.531 4.852 4.320 0.001 0.000 0.218 303 A C 1.795 179.265 177.584 -0.190 0.000 1.154 303 A CA 0.926 52.850 52.037 -0.188 0.000 0.679 303 A CB -0.255 18.606 19.000 -0.233 0.000 0.795 303 A HN 0.727 nan 8.150 nan 0.000 0.458 304 A N 1.398 124.085 122.820 -0.221 0.000 2.489 304 A HA 0.475 4.796 4.320 0.001 0.000 0.289 304 A C 0.549 178.036 177.584 -0.162 0.000 1.216 304 A CA -0.148 51.769 52.037 -0.200 0.000 0.883 304 A CB -0.493 18.354 19.000 -0.255 0.000 1.110 304 A HN 0.684 nan 8.150 nan 0.000 0.523 305 R N 1.610 122.043 120.500 -0.111 0.000 2.643 305 R HA 0.485 4.825 4.340 0.001 0.000 0.269 305 R C -1.204 175.069 176.300 -0.045 0.000 1.037 305 R CA -0.933 55.123 56.100 -0.073 0.000 0.894 305 R CB 0.911 31.170 30.300 -0.069 0.000 1.238 305 R HN 0.462 nan 8.270 nan 0.000 0.459 306 N N 1.172 119.860 118.700 -0.021 0.000 2.498 306 N HA 0.391 5.131 4.740 0.001 0.000 0.287 306 N C -0.708 174.798 175.510 -0.007 0.000 1.097 306 N CA -0.541 52.502 53.050 -0.011 0.000 0.973 306 N CB 1.908 40.397 38.487 0.003 0.000 1.153 306 N HN 0.583 nan 8.380 nan 0.000 0.472 307 V N 0.628 120.538 119.914 -0.006 0.000 2.628 307 V HA 0.500 4.621 4.120 0.001 0.000 0.306 307 V C 0.858 176.952 176.094 -0.000 0.000 1.045 307 V CA -0.635 61.664 62.300 -0.002 0.000 0.905 307 V CB 1.740 33.563 31.823 0.001 0.000 0.997 307 V HN 0.878 nan 8.190 nan 0.000 0.436 308 E N 1.746 121.946 120.200 0.001 0.000 2.216 308 E HA -0.092 4.258 4.350 0.001 0.000 0.192 308 E C 1.443 178.044 176.600 0.001 0.000 0.988 308 E CA 0.996 57.396 56.400 0.000 0.000 0.834 308 E CB 0.328 30.029 29.700 0.001 0.000 0.772 308 E HN 0.943 nan 8.360 nan 0.000 0.479 309 E N 0.148 120.350 120.200 0.002 0.000 2.512 309 E HA 0.077 4.428 4.350 0.001 0.000 0.195 309 E C 0.354 176.955 176.600 0.001 0.000 1.083 309 E CA 0.624 57.025 56.400 0.002 0.000 0.873 309 E CB 0.371 30.073 29.700 0.003 0.000 0.897 309 E HN 0.199 nan 8.360 nan 0.000 0.514 310 G N -0.318 108.484 108.800 0.002 0.000 3.444 310 G HA2 0.341 4.302 3.960 0.001 0.000 0.685 310 G HA3 0.341 4.302 3.960 0.001 0.000 0.685 310 G C 0.090 174.994 174.900 0.007 0.000 1.145 310 G CA -0.196 44.906 45.100 0.003 0.000 0.973 310 G HN 0.852 nan 8.290 nan 0.000 0.525 311 G N -0.269 108.534 108.800 0.004 0.000 2.541 311 G HA2 0.579 4.540 3.960 0.001 0.000 0.686 311 G HA3 0.579 4.540 3.960 0.001 0.000 0.686 311 G C -0.076 174.822 174.900 -0.004 0.000 1.286 311 G CA 0.634 45.737 45.100 0.005 0.000 0.894 311 G HN 2.963 nan 8.290 nan 0.000 0.575 312 S N -1.619 114.076 115.700 -0.009 0.000 2.565 312 S HA 0.681 5.152 4.470 0.001 0.000 0.274 312 S C -1.509 173.075 174.600 -0.027 0.000 1.144 312 S CA -0.474 57.715 58.200 -0.019 0.000 0.849 312 S CB 1.911 65.098 63.200 -0.021 0.000 1.103 312 S HN 2.187 nan 8.310 nan 0.000 0.455 313 L N 1.975 123.172 121.223 -0.043 0.000 2.325 313 L HA 0.773 5.113 4.340 0.001 0.000 0.281 313 L C -0.742 176.088 176.870 -0.067 0.000 1.004 313 L CA 0.268 55.073 54.840 -0.058 0.000 0.823 313 L CB 1.527 43.537 42.059 -0.082 0.000 1.236 313 L HN 0.935 nan 8.230 nan 0.000 0.415 314 T N 6.509 121.032 114.554 -0.051 0.000 2.770 314 T HA 0.618 4.969 4.350 0.001 0.000 0.283 314 T C -0.176 174.509 174.700 -0.025 0.000 0.988 314 T CA -0.076 61.998 62.100 -0.044 0.000 0.957 314 T CB 0.798 69.651 68.868 -0.025 0.000 0.930 314 T HN 0.416 nan 8.240 nan 0.000 0.443 315 I N 3.844 124.399 120.570 -0.026 0.000 2.382 315 I HA 0.425 4.596 4.170 0.001 0.000 0.286 315 I C -0.859 175.338 176.117 0.133 0.000 1.002 315 I CA -0.789 60.543 61.300 0.054 0.000 1.135 315 I CB 1.395 39.428 38.000 0.054 0.000 1.288 315 I HN 0.474 nan 8.210 nan 0.000 0.448 316 I N 6.285 126.940 120.570 0.142 0.000 2.355 316 I HA 0.594 4.765 4.170 0.001 0.000 0.288 316 I C 0.048 176.257 176.117 0.154 0.000 0.999 316 I CA 0.085 61.476 61.300 0.151 0.000 1.163 316 I CB 1.592 39.650 38.000 0.097 0.000 1.316 316 I HN 0.601 nan 8.210 nan 0.000 0.454 317 A N 3.913 126.828 122.820 0.160 0.000 2.393 317 A HA 0.775 5.096 4.320 0.001 0.000 0.306 317 A C -0.158 177.403 177.584 -0.038 0.000 1.050 317 A CA -0.626 51.442 52.037 0.052 0.000 0.724 317 A CB 1.019 20.031 19.000 0.019 0.000 1.248 317 A HN 0.622 nan 8.150 nan 0.000 0.424 318 T N 0.047 114.562 114.554 -0.064 0.000 2.856 318 T HA 0.627 4.978 4.350 0.001 0.000 0.292 318 T C 0.113 174.730 174.700 -0.138 0.000 0.980 318 T CA 0.139 62.189 62.100 -0.082 0.000 1.091 318 T CB 1.334 70.166 68.868 -0.061 0.000 0.936 318 T HN 1.550 nan 8.240 nan 0.000 0.503 319 A N 4.833 127.580 122.820 -0.120 0.000 2.256 319 A HA 0.592 4.913 4.320 0.001 0.000 0.317 319 A C 0.299 177.825 177.584 -0.097 0.000 1.318 319 A CA -0.955 51.020 52.037 -0.102 0.000 0.894 319 A CB 0.034 19.043 19.000 0.014 0.000 1.165 319 A HN 0.952 nan 8.150 nan 0.000 0.525 320 L N 3.297 124.456 121.223 -0.108 0.000 2.418 320 L HA 0.286 4.627 4.340 0.001 0.000 0.274 320 L C 0.030 176.809 176.870 -0.152 0.000 1.135 320 L CA 0.054 54.823 54.840 -0.118 0.000 0.870 320 L CB 0.176 42.174 42.059 -0.103 0.000 1.154 320 L HN 0.679 nan 8.230 nan 0.000 0.462 321 I N 2.067 122.515 120.570 -0.203 0.000 3.170 321 I HA 0.352 4.522 4.170 0.001 0.000 0.312 321 I C 0.040 176.061 176.117 -0.160 0.000 1.085 321 I CA 0.012 61.157 61.300 -0.259 0.000 0.999 321 I CB 1.677 39.406 38.000 -0.453 0.000 1.233 321 I HN 0.632 nan 8.210 nan 0.000 0.467 322 D N 1.272 121.589 120.400 -0.139 0.000 3.012 322 D HA -0.186 4.455 4.640 0.001 0.000 0.222 322 D C 1.002 177.259 176.300 -0.073 0.000 1.167 322 D CA 1.408 55.354 54.000 -0.090 0.000 0.854 322 D CB -1.159 39.593 40.800 -0.079 0.000 1.107 322 D HN 0.702 nan 8.370 nan 0.000 0.421 323 T N -1.959 112.550 114.554 -0.074 0.000 2.812 323 T HA 0.226 4.577 4.350 0.001 0.000 0.264 323 T C 1.972 176.644 174.700 -0.047 0.000 1.042 323 T CA 1.647 63.710 62.100 -0.061 0.000 1.140 323 T CB -0.059 68.772 68.868 -0.061 0.000 0.870 323 T HN 0.617 nan 8.240 nan 0.000 0.445 324 G N 0.866 109.642 108.800 -0.040 0.000 2.284 324 G HA2 -0.265 3.696 3.960 0.001 0.000 0.230 324 G HA3 -0.265 3.696 3.960 0.001 0.000 0.230 324 G C 0.546 175.434 174.900 -0.020 0.000 1.021 324 G CA 0.324 45.407 45.100 -0.029 0.000 0.619 324 G HN 0.710 nan 8.290 nan 0.000 0.510 325 S N 0.805 116.492 115.700 -0.022 0.000 2.533 325 S HA 0.407 4.878 4.470 0.001 0.000 0.282 325 S C 1.571 176.170 174.600 -0.002 0.000 1.304 325 S CA 0.601 58.792 58.200 -0.014 0.000 1.063 325 S CB 0.823 64.012 63.200 -0.019 0.000 0.881 325 S HN 0.404 nan 8.310 nan 0.000 0.493 326 K N 3.974 124.377 120.400 0.004 0.000 2.362 326 K HA -0.043 4.278 4.320 0.001 0.000 0.200 326 K C 1.828 178.442 176.600 0.022 0.000 1.046 326 K CA 1.193 57.489 56.287 0.014 0.000 0.952 326 K CB -0.090 32.418 32.500 0.013 0.000 0.753 326 K HN 0.673 nan 8.250 nan 0.000 0.466 327 M N 0.590 120.201 119.600 0.018 0.000 2.123 327 M HA -0.151 4.330 4.480 0.001 0.000 0.263 327 M C 1.333 177.652 176.300 0.031 0.000 1.069 327 M CA 1.459 56.773 55.300 0.025 0.000 1.133 327 M CB -0.002 32.608 32.600 0.018 0.000 1.356 327 M HN 0.048 nan 8.290 nan 0.000 0.415 328 D N -0.167 120.244 120.400 0.017 0.000 2.264 328 D HA -0.141 4.500 4.640 0.001 0.000 0.208 328 D C 1.749 178.078 176.300 0.050 0.000 0.966 328 D CA 1.060 55.070 54.000 0.018 0.000 0.864 328 D CB -0.105 40.685 40.800 -0.016 0.000 0.933 328 D HN 0.346 nan 8.370 nan 0.000 0.499 329 E N 0.493 120.721 120.200 0.047 0.000 2.106 329 E HA -0.105 4.246 4.350 0.001 0.000 0.192 329 E C 2.071 178.740 176.600 0.115 0.000 0.984 329 E CA 0.542 56.984 56.400 0.071 0.000 0.806 329 E CB 0.101 29.827 29.700 0.044 0.000 0.750 329 E HN -0.003 nan 8.360 nan 0.000 0.458 330 V N 0.839 120.806 119.914 0.088 0.000 2.407 330 V HA -0.187 3.934 4.120 0.001 0.000 0.245 330 V C 2.183 178.344 176.094 0.112 0.000 1.041 330 V CA 1.035 63.386 62.300 0.085 0.000 1.040 330 V CB -0.427 31.431 31.823 0.058 0.000 0.671 330 V HN 0.316 nan 8.190 nan 0.000 0.455 331 I N -0.096 120.554 120.570 0.133 0.000 2.194 331 I HA -0.294 3.877 4.170 0.001 0.000 0.246 331 I C 2.427 178.707 176.117 0.272 0.000 1.093 331 I CA 2.122 63.540 61.300 0.197 0.000 1.355 331 I CB -1.276 36.809 38.000 0.140 0.000 1.046 331 I HN 0.426 nan 8.210 nan 0.000 0.413 332 Y N 2.342 122.697 120.300 0.092 0.000 2.145 332 Y HA -0.193 4.358 4.550 0.001 0.000 0.286 332 Y C 2.508 178.464 175.900 0.093 0.000 1.145 332 Y CA 1.630 59.779 58.100 0.081 0.000 1.148 332 Y CB -0.258 38.217 38.460 0.025 0.000 0.981 332 Y HN 0.163 nan 8.280 nan 0.000 0.507 333 E N 0.159 120.360 120.200 0.002 0.000 2.333 333 E HA -0.168 4.183 4.350 0.001 0.000 0.198 333 E C 1.635 178.159 176.600 -0.126 0.000 1.007 333 E CA 1.084 57.426 56.400 -0.095 0.000 0.845 333 E CB 0.055 29.765 29.700 0.018 0.000 0.766 333 E HN 0.671 nan 8.360 nan 0.000 0.507 334 E N -0.792 119.354 120.200 -0.091 0.000 2.251 334 E HA 0.013 4.363 4.350 0.001 0.000 0.194 334 E C 1.230 177.628 176.600 -0.335 0.000 0.964 334 E CA 0.316 56.601 56.400 -0.191 0.000 0.868 334 E CB -0.085 29.499 29.700 -0.193 0.000 0.828 334 E HN 0.259 nan 8.360 nan 0.000 0.481 335 F N 1.183 121.027 119.950 -0.176 0.000 2.664 335 F HA 0.189 4.717 4.527 0.001 0.000 0.303 335 F C 1.009 176.651 175.800 -0.262 0.000 1.092 335 F CA -0.220 57.664 58.000 -0.193 0.000 1.305 335 F CB 0.453 39.308 39.000 -0.242 0.000 1.054 335 F HN -0.316 nan 8.300 nan 0.000 0.565 336 K N 0.978 121.207 120.400 -0.285 0.000 2.351 336 K HA 0.244 4.565 4.320 0.001 0.000 0.287 336 K C 1.098 177.618 176.600 -0.133 0.000 1.068 336 K CA 0.651 56.683 56.287 -0.426 0.000 0.998 336 K CB -0.130 32.015 32.500 -0.592 0.000 0.968 336 K HN 0.399 nan 8.250 nan 0.000 0.464 337 G N 3.406 112.191 108.800 -0.024 0.000 2.249 337 G HA2 -0.298 3.663 3.960 0.001 0.000 0.273 337 G HA3 -0.298 3.663 3.960 0.001 0.000 0.273 337 G C 0.530 175.468 174.900 0.063 0.000 1.036 337 G CA 0.885 46.016 45.100 0.051 0.000 0.824 337 G HN 0.774 nan 8.290 nan 0.000 0.504 338 T N -2.720 111.897 114.554 0.105 0.000 3.065 338 T HA 0.476 4.827 4.350 0.001 0.000 0.252 338 T C 1.392 176.214 174.700 0.203 0.000 1.099 338 T CA 0.917 63.097 62.100 0.135 0.000 1.063 338 T CB 0.979 69.925 68.868 0.130 0.000 0.948 338 T HN 1.268 nan 8.240 nan 0.000 0.506 339 G N 1.650 110.609 108.800 0.265 0.000 2.451 339 G HA2 0.379 4.340 3.960 0.001 0.000 0.303 339 G HA3 0.379 4.340 3.960 0.001 0.000 0.303 339 G C 0.607 175.522 174.900 0.024 0.000 1.166 339 G CA -0.856 44.348 45.100 0.173 0.000 0.884 339 G HN 0.444 nan 8.290 nan 0.000 0.514 340 N N 0.162 118.784 118.700 -0.132 0.000 2.521 340 N HA -0.001 4.740 4.740 0.001 0.000 0.188 340 N C 0.350 175.795 175.510 -0.107 0.000 1.146 340 N CA 0.149 53.060 53.050 -0.233 0.000 0.893 340 N CB 0.325 38.311 38.487 -0.836 0.000 0.975 340 N HN 0.261 nan 8.380 nan 0.000 0.451 341 M N 1.385 120.972 119.600 -0.022 0.000 2.326 341 M HA 0.318 4.799 4.480 0.001 0.000 0.292 341 M C -1.977 174.375 176.300 0.087 0.000 1.081 341 M CA -0.156 55.169 55.300 0.042 0.000 0.919 341 M CB 2.744 35.365 32.600 0.036 0.000 1.634 341 M HN 0.023 nan 8.290 nan 0.000 0.451 342 E N 3.740 123.998 120.200 0.096 0.000 2.275 342 E HA 0.629 4.980 4.350 0.001 0.000 0.270 342 E C -2.134 174.541 176.600 0.127 0.000 0.882 342 E CA -0.590 55.882 56.400 0.120 0.000 0.758 342 E CB 2.716 32.512 29.700 0.160 0.000 1.195 342 E HN 0.740 nan 8.360 nan 0.000 0.419 343 L N 4.403 125.693 121.223 0.112 0.000 2.457 343 L HA 0.445 4.785 4.340 0.001 0.000 0.266 343 L C -1.233 175.695 176.870 0.098 0.000 0.979 343 L CA -0.457 54.454 54.840 0.119 0.000 0.857 343 L CB 0.875 42.985 42.059 0.085 0.000 1.213 343 L HN 0.674 nan 8.230 nan 0.000 0.418 344 H N 3.721 122.818 119.070 0.045 0.000 2.597 344 H HA 0.691 5.248 4.556 0.001 0.000 0.370 344 H C -0.646 174.701 175.328 0.031 0.000 1.281 344 H CA 0.340 56.411 56.048 0.039 0.000 1.422 344 H CB 1.065 30.847 29.762 0.034 0.000 1.524 344 H HN 0.476 nan 8.280 nan 0.000 0.607 345 L N 0.325 121.618 121.223 0.115 0.000 2.424 345 L HA 0.511 4.852 4.340 0.001 0.000 0.258 345 L C -0.759 176.147 176.870 0.060 0.000 0.995 345 L CA -0.896 53.988 54.840 0.073 0.000 0.821 345 L CB 2.213 44.292 42.059 0.033 0.000 1.383 345 L HN 0.719 nan 8.230 nan 0.000 0.410 346 S N -0.183 115.542 115.700 0.042 0.000 2.546 346 S HA 0.478 4.949 4.470 0.001 0.000 0.274 346 S C 0.023 174.624 174.600 0.002 0.000 1.121 346 S CA -0.900 57.312 58.200 0.020 0.000 0.887 346 S CB 2.615 65.829 63.200 0.024 0.000 1.094 346 S HN 0.712 nan 8.310 nan 0.000 0.474 347 R N 0.621 121.114 120.500 -0.011 0.000 2.276 347 R HA 0.130 4.471 4.340 0.001 0.000 0.203 347 R C 1.783 178.068 176.300 -0.026 0.000 1.017 347 R CA 0.514 56.602 56.100 -0.020 0.000 1.010 347 R CB -0.160 30.125 30.300 -0.025 0.000 0.900 347 R HN 0.769 nan 8.270 nan 0.000 0.469 348 K N 0.367 120.755 120.400 -0.021 0.000 2.147 348 K HA -0.094 4.227 4.320 0.001 0.000 0.205 348 K C 1.618 178.200 176.600 -0.030 0.000 1.049 348 K CA 1.274 57.547 56.287 -0.024 0.000 0.936 348 K CB 0.125 32.615 32.500 -0.017 0.000 0.722 348 K HN 0.183 nan 8.250 nan 0.000 0.446 349 I N -1.049 119.505 120.570 -0.026 0.000 3.265 349 I HA 0.030 4.201 4.170 0.001 0.000 0.282 349 I C 2.070 178.146 176.117 -0.070 0.000 1.207 349 I CA 0.298 61.575 61.300 -0.038 0.000 1.449 349 I CB 0.119 38.111 38.000 -0.013 0.000 1.121 349 I HN 0.014 nan 8.210 nan 0.000 0.442 350 A N 0.959 123.746 122.820 -0.055 0.000 1.930 350 A HA -0.097 4.224 4.320 0.001 0.000 0.215 350 A C 2.198 179.724 177.584 -0.096 0.000 1.176 350 A CA 1.177 53.172 52.037 -0.070 0.000 0.632 350 A CB -0.352 18.634 19.000 -0.024 0.000 0.819 350 A HN 0.370 nan 8.150 nan 0.000 0.445 351 E N -0.592 119.565 120.200 -0.072 0.000 2.152 351 E HA -0.139 4.212 4.350 0.001 0.000 0.192 351 E C 1.531 178.077 176.600 -0.090 0.000 0.983 351 E CA 0.991 57.349 56.400 -0.069 0.000 0.818 351 E CB -0.014 29.658 29.700 -0.047 0.000 0.758 351 E HN 0.339 nan 8.360 nan 0.000 0.467 352 K N 0.829 121.169 120.400 -0.099 0.000 2.589 352 K HA 0.003 4.324 4.320 0.001 0.000 0.192 352 K C -0.144 176.347 176.600 -0.180 0.000 1.029 352 K CA 0.227 56.448 56.287 -0.109 0.000 1.031 352 K CB -0.136 32.314 32.500 -0.083 0.000 0.821 352 K HN 0.004 nan 8.250 nan 0.000 0.502 353 R N -1.295 119.050 120.500 -0.259 0.000 3.758 353 R HA -0.131 4.209 4.340 0.001 0.000 0.299 353 R C -0.934 174.928 176.300 -0.730 0.000 1.182 353 R CA 0.644 56.433 56.100 -0.517 0.000 0.809 353 R CB -2.522 27.535 30.300 -0.405 0.000 1.249 353 R HN -0.054 nan 8.270 nan 0.000 0.497 354 V N 2.052 121.712 119.914 -0.424 0.000 2.338 354 V HA 0.085 4.206 4.120 0.001 0.000 0.255 354 V C 1.369 177.325 176.094 -0.231 0.000 1.082 354 V CA 0.018 62.143 62.300 -0.292 0.000 0.951 354 V CB 0.108 31.860 31.823 -0.119 0.000 1.102 354 V HN 0.145 nan 8.190 nan 0.000 0.489 355 F N 4.689 124.642 119.950 0.004 0.000 2.075 355 F HA 0.012 4.540 4.527 0.001 0.000 0.297 355 F C -0.533 175.273 175.800 0.011 0.000 1.113 355 F CA 0.565 58.568 58.000 0.005 0.000 1.218 355 F CB -1.450 37.550 39.000 0.001 0.000 0.984 355 F HN 0.429 nan 8.300 nan 0.000 0.472 356 P HA 0.209 nan 4.420 nan 0.000 0.241 356 P C -0.969 176.384 177.300 0.088 0.000 1.760 356 P CA 0.270 63.443 63.100 0.121 0.000 1.081 356 P CB 0.002 31.760 31.700 0.096 0.000 1.975 357 A N 2.204 125.073 122.820 0.083 0.000 2.256 357 A HA 0.520 4.840 4.320 0.001 0.000 0.317 357 A C 0.610 178.242 177.584 0.079 0.000 1.318 357 A CA -0.417 51.659 52.037 0.064 0.000 0.894 357 A CB 0.072 19.094 19.000 0.037 0.000 1.165 357 A HN 0.361 nan 8.150 nan 0.000 0.525 358 I N 0.515 121.144 120.570 0.098 0.000 4.033 358 I HA 0.167 4.338 4.170 0.001 0.000 0.296 358 I C -0.299 175.893 176.117 0.125 0.000 1.210 358 I CA 0.137 61.507 61.300 0.116 0.000 1.341 358 I CB 0.509 38.591 38.000 0.137 0.000 1.369 358 I HN 0.632 nan 8.210 nan 0.000 0.453 359 D N 0.287 120.759 120.400 0.121 0.000 3.653 359 D HA -0.190 4.451 4.640 0.001 0.000 0.247 359 D C 0.080 176.450 176.300 0.118 0.000 1.025 359 D CA 0.168 54.227 54.000 0.098 0.000 1.053 359 D CB -1.015 39.823 40.800 0.063 0.000 0.932 359 D HN 0.320 nan 8.370 nan 0.000 0.414 360 Y N 2.018 122.339 120.300 0.035 0.000 2.465 360 Y HA -0.112 4.438 4.550 0.002 0.000 0.289 360 Y C 1.967 177.883 175.900 0.027 0.000 1.150 360 Y CA 2.004 60.132 58.100 0.047 0.000 1.293 360 Y CB 0.179 38.677 38.460 0.065 0.000 0.977 360 Y HN 0.334 nan 8.280 nan 0.000 0.556 361 N N -0.457 118.284 118.700 0.067 0.000 2.290 361 N HA -0.045 4.695 4.740 0.001 0.000 0.179 361 N C 1.685 177.140 175.510 -0.091 0.000 1.016 361 N CA 0.901 53.938 53.050 -0.021 0.000 0.871 361 N CB -0.215 38.236 38.487 -0.060 0.000 0.987 361 N HN 0.389 nan 8.380 nan 0.000 0.431 362 R N 0.526 120.955 120.500 -0.120 0.000 2.223 362 R HA 0.215 4.556 4.340 0.001 0.000 0.198 362 R C 0.249 176.479 176.300 -0.117 0.000 0.984 362 R CA 0.109 56.082 56.100 -0.213 0.000 1.018 362 R CB 0.353 30.367 30.300 -0.476 0.000 0.945 362 R HN -0.000 nan 8.270 nan 0.000 0.479 363 S N -0.186 115.487 115.700 -0.044 0.000 2.562 363 S HA 0.598 5.069 4.470 0.001 0.000 0.275 363 S C 0.036 174.596 174.600 -0.067 0.000 1.281 363 S CA -0.266 57.947 58.200 0.022 0.000 1.045 363 S CB 1.837 65.065 63.200 0.046 0.000 0.962 363 S HN 0.460 nan 8.310 nan 0.000 0.503 364 G N 0.743 109.538 108.800 -0.008 0.000 2.351 364 G HA2 0.317 4.278 3.960 0.001 0.000 0.296 364 G HA3 0.317 4.278 3.960 0.001 0.000 0.296 364 G C -0.885 174.037 174.900 0.037 0.000 1.685 364 G CA -0.811 44.276 45.100 -0.022 0.000 0.936 364 G HN 0.669 nan 8.290 nan 0.000 0.714 365 T N 0.468 115.058 114.554 0.060 0.000 2.806 365 T HA 0.601 4.952 4.350 0.001 0.000 0.290 365 T C 1.069 175.837 174.700 0.113 0.000 0.966 365 T CA -0.439 61.716 62.100 0.092 0.000 1.060 365 T CB 0.203 69.138 68.868 0.111 0.000 0.927 365 T HN 0.843 nan 8.240 nan 0.000 0.485 366 R N 3.747 124.321 120.500 0.122 0.000 2.615 366 R HA 0.374 4.715 4.340 0.001 0.000 0.270 366 R C -0.102 176.323 176.300 0.208 0.000 1.081 366 R CA -0.857 55.324 56.100 0.135 0.000 1.154 366 R CB 0.250 30.616 30.300 0.110 0.000 1.063 366 R HN 0.534 nan 8.270 nan 0.000 0.519 367 K N 0.936 121.420 120.400 0.139 0.000 3.150 367 K HA -0.185 4.136 4.320 0.001 0.000 0.267 367 K C 0.270 176.902 176.600 0.053 0.000 1.028 367 K CA 1.496 57.820 56.287 0.062 0.000 0.753 367 K CB -0.881 31.586 32.500 -0.055 0.000 1.288 367 K HN 0.989 nan 8.250 nan 0.000 0.473 368 E N -0.055 120.212 120.200 0.113 0.000 2.489 368 E HA -0.084 4.267 4.350 0.001 0.000 0.193 368 E C 1.195 177.850 176.600 0.092 0.000 1.057 368 E CA 0.291 56.765 56.400 0.123 0.000 0.866 368 E CB 0.126 29.931 29.700 0.175 0.000 0.916 368 E HN 0.467 nan 8.360 nan 0.000 0.500 369 E N 1.636 121.877 120.200 0.068 0.000 2.153 369 E HA -0.172 4.178 4.350 0.001 0.000 0.194 369 E C 1.687 178.284 176.600 -0.005 0.000 0.988 369 E CA 0.825 57.243 56.400 0.029 0.000 0.811 369 E CB -0.266 29.449 29.700 0.025 0.000 0.746 369 E HN 0.354 nan 8.360 nan 0.000 0.466 370 L N 0.277 121.490 121.223 -0.016 0.000 2.607 370 L HA 0.154 4.495 4.340 0.001 0.000 0.228 370 L C 2.208 179.072 176.870 -0.009 0.000 1.123 370 L CA 0.221 55.045 54.840 -0.026 0.000 0.890 370 L CB -0.020 42.008 42.059 -0.051 0.000 1.103 370 L HN -0.010 nan 8.230 nan 0.000 0.468 371 L N -1.078 120.153 121.223 0.014 0.000 2.307 371 L HA 0.112 4.452 4.340 0.001 0.000 0.211 371 L C 0.894 177.789 176.870 0.042 0.000 1.099 371 L CA 0.572 55.434 54.840 0.037 0.000 0.816 371 L CB -0.103 41.996 42.059 0.067 0.000 0.952 371 L HN 0.370 nan 8.230 nan 0.000 0.455 372 T N -4.601 109.973 114.554 0.035 0.000 2.907 372 T HA 0.406 4.757 4.350 0.001 0.000 0.290 372 T C -0.060 174.639 174.700 -0.002 0.000 1.066 372 T CA -0.707 61.412 62.100 0.032 0.000 1.012 372 T CB 1.591 70.490 68.868 0.053 0.000 1.184 372 T HN -0.204 nan 8.240 nan 0.000 0.522 373 T N 1.448 115.997 114.554 -0.007 0.000 2.898 373 T HA 0.156 4.507 4.350 0.001 0.000 0.301 373 T C 1.354 176.009 174.700 -0.075 0.000 1.049 373 T CA -0.527 61.553 62.100 -0.033 0.000 1.095 373 T CB 1.108 69.963 68.868 -0.023 0.000 0.976 373 T HN 0.767 nan 8.240 nan 0.000 0.539 374 Q N 0.667 120.409 119.800 -0.097 0.000 2.226 374 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 374 Q C 2.070 177.975 176.000 -0.159 0.000 0.975 374 Q CA 1.331 57.042 55.803 -0.152 0.000 0.866 374 Q CB 0.045 28.701 28.738 -0.138 0.000 0.915 374 Q HN 0.790 nan 8.270 nan 0.000 0.440 375 E N 0.044 120.177 120.200 -0.112 0.000 2.150 375 E HA -0.207 4.144 4.350 0.001 0.000 0.193 375 E C 1.642 178.160 176.600 -0.138 0.000 0.985 375 E CA 0.911 57.247 56.400 -0.108 0.000 0.814 375 E CB 0.165 29.826 29.700 -0.066 0.000 0.752 375 E HN 0.363 nan 8.360 nan 0.000 0.466 376 E N -0.174 119.961 120.200 -0.108 0.000 2.140 376 E HA -0.114 4.237 4.350 0.001 0.000 0.191 376 E C 2.095 178.623 176.600 -0.120 0.000 0.973 376 E CA 0.140 56.484 56.400 -0.092 0.000 0.829 376 E CB 0.147 29.855 29.700 0.013 0.000 0.781 376 E HN 0.156 nan 8.360 nan 0.000 0.466 377 L N 1.165 122.302 121.223 -0.144 0.000 2.072 377 L HA -0.140 4.201 4.340 0.001 0.000 0.205 377 L C 2.275 178.903 176.870 -0.403 0.000 1.079 377 L CA 1.557 56.270 54.840 -0.211 0.000 0.752 377 L CB -0.212 41.677 42.059 -0.283 0.000 0.906 377 L HN 0.086 nan 8.230 nan 0.000 0.436 378 Q N -0.181 119.372 119.800 -0.412 0.000 2.170 378 Q HA -0.221 4.120 4.340 0.001 0.000 0.203 378 Q C 2.185 178.072 176.000 -0.188 0.000 0.976 378 Q CA 1.411 57.000 55.803 -0.356 0.000 0.858 378 Q CB -0.071 28.507 28.738 -0.267 0.000 0.907 378 Q HN 0.583 nan 8.270 nan 0.000 0.433 379 K N -0.135 120.094 120.400 -0.285 0.000 2.103 379 K HA 0.009 4.330 4.320 0.001 0.000 0.204 379 K C 2.130 178.574 176.600 -0.260 0.000 1.052 379 K CA 0.742 56.744 56.287 -0.474 0.000 0.945 379 K CB -0.018 31.842 32.500 -1.067 0.000 0.722 379 K HN 0.196 nan 8.250 nan 0.000 0.443 380 M N -0.724 118.882 119.600 0.010 0.000 2.229 380 M HA -0.157 4.323 4.480 0.001 0.000 0.264 380 M C 1.410 178.039 176.300 0.549 0.000 1.063 380 M CA 1.405 56.981 55.300 0.460 0.000 1.114 380 M CB -0.197 32.685 32.600 0.470 0.000 1.387 380 M HN 0.217 nan 8.290 nan 0.000 0.420 381 W N 0.381 121.753 121.300 0.121 0.000 2.519 381 W HA 0.033 4.693 4.660 0.001 0.000 0.266 381 W C 1.895 178.482 176.519 0.113 0.000 1.253 381 W CA 0.472 57.883 57.345 0.109 0.000 1.274 381 W CB -0.814 28.677 29.460 0.053 0.000 1.114 381 W HN 0.173 nan 8.180 nan 0.000 0.596 382 I N -0.549 120.210 120.570 0.315 0.000 2.252 382 I HA -0.278 3.893 4.170 0.001 0.000 0.245 382 I C 2.350 178.613 176.117 0.244 0.000 1.102 382 I CA 0.919 62.351 61.300 0.220 0.000 1.385 382 I CB -0.703 37.385 38.000 0.146 0.000 1.064 382 I HN -0.139 nan 8.210 nan 0.000 0.414 383 L N 0.967 122.386 121.223 0.327 0.000 2.056 383 L HA -0.174 4.167 4.340 0.001 0.000 0.207 383 L C 2.615 179.640 176.870 0.258 0.000 1.078 383 L CA 1.747 56.763 54.840 0.292 0.000 0.749 383 L CB -0.550 41.709 42.059 0.332 0.000 0.901 383 L HN 0.073 nan 8.230 nan 0.000 0.433 384 R N -0.821 119.905 120.500 0.377 0.000 2.115 384 R HA -0.182 4.159 4.340 0.001 0.000 0.230 384 R C 2.236 178.676 176.300 0.235 0.000 1.111 384 R CA 1.179 57.527 56.100 0.413 0.000 0.976 384 R CB -0.060 30.445 30.300 0.341 0.000 0.870 384 R HN 0.151 nan 8.270 nan 0.000 0.445 385 K N 0.780 121.282 120.400 0.169 0.000 2.148 385 K HA -0.084 4.237 4.320 0.001 0.000 0.204 385 K C 1.660 178.314 176.600 0.091 0.000 1.050 385 K CA 1.369 57.714 56.287 0.097 0.000 0.942 385 K CB -0.048 32.503 32.500 0.085 0.000 0.724 385 K HN 0.485 nan 8.250 nan 0.000 0.446 386 I N -2.948 117.679 120.570 0.095 0.000 3.883 386 I HA 0.147 4.318 4.170 0.001 0.000 0.326 386 I C 0.792 176.889 176.117 -0.033 0.000 1.283 386 I CA 0.128 61.443 61.300 0.025 0.000 1.161 386 I CB 0.358 38.377 38.000 0.033 0.000 1.012 386 I HN -0.094 nan 8.210 nan 0.000 0.421 387 I N 0.438 121.043 120.570 0.059 0.000 4.032 387 I HA -0.038 4.133 4.170 0.001 0.000 0.313 387 I C 2.331 178.502 176.117 0.089 0.000 1.272 387 I CA 0.515 61.843 61.300 0.047 0.000 1.307 387 I CB -1.042 37.014 38.000 0.093 0.000 1.155 387 I HN 0.402 nan 8.210 nan 0.000 0.431 388 H N 3.298 122.397 119.070 0.047 0.000 2.292 388 H HA -0.184 4.372 4.556 0.001 0.000 0.292 388 H C -0.732 174.595 175.328 -0.002 0.000 1.100 388 H CA 2.740 58.804 56.048 0.026 0.000 1.238 388 H CB -0.930 28.835 29.762 0.006 0.000 1.355 388 H HN 0.174 nan 8.280 nan 0.000 0.484 389 P HA -0.003 nan 4.420 nan 0.000 0.224 389 P C 0.720 177.975 177.300 -0.074 0.000 1.157 389 P CA 0.498 63.575 63.100 -0.038 0.000 0.799 389 P CB -0.027 31.689 31.700 0.025 0.000 0.809 390 M N 0.026 119.583 119.600 -0.071 0.000 2.252 390 M HA 0.143 4.624 4.480 0.001 0.000 0.329 390 M C 1.169 177.433 176.300 -0.060 0.000 1.101 390 M CA 0.183 55.436 55.300 -0.078 0.000 1.117 390 M CB -0.057 32.480 32.600 -0.105 0.000 1.563 390 M HN -0.052 nan 8.290 nan 0.000 0.445 391 G N 1.539 110.309 108.800 -0.049 0.000 2.636 391 G HA2 0.065 4.026 3.960 0.001 0.000 0.246 391 G HA3 0.065 4.026 3.960 0.001 0.000 0.246 391 G C 0.370 175.258 174.900 -0.020 0.000 1.216 391 G CA -0.452 44.626 45.100 -0.037 0.000 0.854 391 G HN 0.903 nan 8.290 nan 0.000 0.572 392 E N 0.014 120.204 120.200 -0.017 0.000 2.070 392 E HA -0.195 4.156 4.350 0.001 0.000 0.197 392 E C 2.369 178.975 176.600 0.010 0.000 1.004 392 E CA 1.474 57.873 56.400 -0.002 0.000 0.805 392 E CB -0.146 29.549 29.700 -0.007 0.000 0.744 392 E HN 0.542 nan 8.360 nan 0.000 0.451 393 I N 1.147 121.717 120.570 -0.000 0.000 2.406 393 I HA -0.183 3.988 4.170 0.001 0.000 0.249 393 I C 1.724 177.849 176.117 0.014 0.000 1.122 393 I CA 0.956 62.257 61.300 0.001 0.000 1.431 393 I CB -0.229 37.764 38.000 -0.012 0.000 1.087 393 I HN -0.029 nan 8.210 nan 0.000 0.424 394 D N 1.365 121.770 120.400 0.009 0.000 2.104 394 D HA -0.189 4.452 4.640 0.001 0.000 0.194 394 D C 2.343 178.675 176.300 0.053 0.000 0.994 394 D CA 1.818 55.828 54.000 0.016 0.000 0.830 394 D CB -0.213 40.575 40.800 -0.019 0.000 0.959 394 D HN 0.385 nan 8.370 nan 0.000 0.452 395 A N 0.890 123.736 122.820 0.043 0.000 1.902 395 A HA -0.167 4.154 4.320 0.001 0.000 0.217 395 A C 2.163 179.814 177.584 0.112 0.000 1.181 395 A CA 1.389 53.472 52.037 0.077 0.000 0.623 395 A CB -0.305 18.735 19.000 0.067 0.000 0.818 395 A HN 0.072 nan 8.150 nan 0.000 0.443 396 M N -0.386 119.261 119.600 0.078 0.000 2.123 396 M HA -0.049 4.432 4.480 0.001 0.000 0.263 396 M C 1.922 178.252 176.300 0.051 0.000 1.069 396 M CA 1.299 56.635 55.300 0.060 0.000 1.133 396 M CB -1.532 31.098 32.600 0.050 0.000 1.356 396 M HN 0.524 nan 8.290 nan 0.000 0.415 397 E N -0.824 119.410 120.200 0.057 0.000 2.118 397 E HA -0.244 4.106 4.350 0.001 0.000 0.195 397 E C 1.866 178.510 176.600 0.073 0.000 0.992 397 E CA 1.339 57.769 56.400 0.050 0.000 0.804 397 E CB -0.337 29.390 29.700 0.046 0.000 0.741 397 E HN 0.404 nan 8.360 nan 0.000 0.458 398 F N 0.975 120.904 119.950 -0.035 0.000 2.146 398 F HA -0.104 4.424 4.527 0.001 0.000 0.298 398 F C 1.984 177.749 175.800 -0.058 0.000 1.096 398 F CA 1.004 58.979 58.000 -0.042 0.000 1.275 398 F CB -0.046 38.928 39.000 -0.043 0.000 1.008 398 F HN -0.080 nan 8.300 nan 0.000 0.480 399 L N -0.468 120.712 121.223 -0.072 0.000 2.240 399 L HA -0.115 4.226 4.340 0.001 0.000 0.211 399 L C 2.164 178.923 176.870 -0.184 0.000 1.106 399 L CA 0.804 55.528 54.840 -0.193 0.000 0.793 399 L CB -0.263 41.730 42.059 -0.110 0.000 0.927 399 L HN 0.177 nan 8.230 nan 0.000 0.446 400 I N 0.232 120.737 120.570 -0.109 0.000 2.193 400 I HA -0.291 3.880 4.170 0.001 0.000 0.240 400 I C 2.068 178.120 176.117 -0.108 0.000 1.084 400 I CA 1.584 62.837 61.300 -0.078 0.000 1.365 400 I CB -0.391 37.596 38.000 -0.022 0.000 1.064 400 I HN 0.430 nan 8.210 nan 0.000 0.410 401 N N 0.605 119.231 118.700 -0.124 0.000 2.520 401 N HA -0.172 4.569 4.740 0.001 0.000 0.185 401 N C 1.550 176.956 175.510 -0.173 0.000 1.068 401 N CA 1.045 54.022 53.050 -0.121 0.000 0.911 401 N CB -0.115 38.319 38.487 -0.089 0.000 0.961 401 N HN 0.171 nan 8.380 nan 0.000 0.446 402 K N 0.216 120.455 120.400 -0.268 0.000 2.166 402 K HA 0.188 4.509 4.320 0.001 0.000 0.201 402 K C 1.769 178.257 176.600 -0.187 0.000 1.052 402 K CA 0.403 56.523 56.287 -0.277 0.000 0.969 402 K CB -0.140 32.090 32.500 -0.451 0.000 0.761 402 K HN 0.296 nan 8.250 nan 0.000 0.459 403 L N 0.755 121.874 121.223 -0.174 0.000 2.240 403 L HA 0.038 4.379 4.340 0.001 0.000 0.211 403 L C 1.530 178.347 176.870 -0.088 0.000 1.106 403 L CA 0.301 55.063 54.840 -0.129 0.000 0.793 403 L CB -0.231 41.755 42.059 -0.122 0.000 0.927 403 L HN -0.050 nan 8.230 nan 0.000 0.446 404 A N -0.670 122.102 122.820 -0.081 0.000 2.604 404 A HA 0.176 4.497 4.320 0.001 0.000 0.248 404 A C 1.445 178.999 177.584 -0.049 0.000 1.466 404 A CA 0.466 52.470 52.037 -0.055 0.000 1.222 404 A CB -0.433 18.541 19.000 -0.043 0.000 0.945 404 A HN 0.420 nan 8.150 nan 0.000 0.600 405 M N -1.627 117.943 119.600 -0.051 0.000 2.429 405 M HA 0.106 4.587 4.480 0.001 0.000 0.230 405 M C 1.066 177.349 176.300 -0.029 0.000 1.469 405 M CA 1.228 56.505 55.300 -0.038 0.000 1.097 405 M CB 0.783 33.359 32.600 -0.040 0.000 1.490 405 M HN 0.491 nan 8.290 nan 0.000 0.556 406 T N -1.928 112.606 114.554 -0.033 0.000 2.560 406 T HA 0.450 4.801 4.350 0.001 0.000 0.208 406 T C 0.300 174.980 174.700 -0.032 0.000 0.757 406 T CA -0.867 61.218 62.100 -0.024 0.000 1.366 406 T CB 1.543 70.406 68.868 -0.008 0.000 1.689 406 T HN -0.118 nan 8.240 nan 0.000 0.447 407 K N -0.091 120.294 120.400 -0.026 0.000 3.844 407 K HA 0.485 4.806 4.320 0.001 0.000 0.187 407 K C 1.481 178.050 176.600 -0.052 0.000 1.145 407 K CA 0.115 56.384 56.287 -0.030 0.000 1.712 407 K CB -0.500 31.993 32.500 -0.011 0.000 2.385 407 K HN 0.513 nan 8.250 nan 0.000 0.570 408 T N -0.368 114.158 114.554 -0.046 0.000 2.980 408 T HA 0.052 4.403 4.350 0.001 0.000 0.252 408 T C 1.135 175.780 174.700 -0.092 0.000 0.962 408 T CA -0.040 61.993 62.100 -0.111 0.000 0.932 408 T CB 0.040 68.856 68.868 -0.088 0.000 1.188 408 T HN 0.253 nan 8.240 nan 0.000 0.500 409 N N 1.025 119.756 118.700 0.052 0.000 2.368 409 N HA -0.048 4.692 4.740 0.001 0.000 0.176 409 N C 0.846 176.467 175.510 0.185 0.000 1.021 409 N CA 0.979 54.141 53.050 0.187 0.000 0.888 409 N CB 0.119 38.698 38.487 0.154 0.000 0.995 409 N HN 0.355 nan 8.380 nan 0.000 0.437 410 D N 0.607 121.067 120.400 0.100 0.000 2.219 410 D HA -0.140 4.500 4.640 0.001 0.000 0.205 410 D C 1.241 177.617 176.300 0.126 0.000 0.970 410 D CA 0.809 54.877 54.000 0.113 0.000 0.851 410 D CB -0.249 40.583 40.800 0.054 0.000 0.943 410 D HN 0.424 nan 8.370 nan 0.000 0.488 411 D N -0.489 119.935 120.400 0.040 0.000 2.117 411 D HA -0.164 4.477 4.640 0.001 0.000 0.198 411 D C 1.761 178.094 176.300 0.055 0.000 0.982 411 D CA 0.660 54.645 54.000 -0.025 0.000 0.828 411 D CB -0.070 40.633 40.800 -0.162 0.000 0.967 411 D HN -0.050 nan 8.370 nan 0.000 0.464 412 F N -0.366 119.634 119.950 0.083 0.000 2.171 412 F HA -0.016 4.512 4.527 0.001 0.000 0.300 412 F C 1.962 177.837 175.800 0.124 0.000 1.090 412 F CA 0.642 58.700 58.000 0.096 0.000 1.293 412 F CB -0.813 38.252 39.000 0.108 0.000 1.013 412 F HN 0.046 nan 8.300 nan 0.000 0.486 413 F N 0.547 120.622 119.950 0.208 0.000 2.367 413 F HA -0.051 4.477 4.527 0.001 0.000 0.298 413 F C 2.378 178.227 175.800 0.081 0.000 1.094 413 F CA 1.041 59.110 58.000 0.115 0.000 1.409 413 F CB -0.375 38.674 39.000 0.081 0.000 1.064 413 F HN -0.009 nan 8.300 nan 0.000 0.528 414 E N -0.288 120.000 120.200 0.148 0.000 2.204 414 E HA -0.250 4.101 4.350 0.001 0.000 0.194 414 E C 2.087 178.678 176.600 -0.016 0.000 0.989 414 E CA 1.009 57.436 56.400 0.044 0.000 0.824 414 E CB -0.078 29.652 29.700 0.049 0.000 0.756 414 E HN 0.387 nan 8.360 nan 0.000 0.477 415 M N -0.176 119.438 119.600 0.023 0.000 2.229 415 M HA -0.064 4.417 4.480 0.001 0.000 0.264 415 M C 1.920 178.204 176.300 -0.025 0.000 1.063 415 M CA 1.341 56.662 55.300 0.035 0.000 1.114 415 M CB 0.104 32.780 32.600 0.126 0.000 1.387 415 M HN 0.109 nan 8.290 nan 0.000 0.420 416 M N -0.559 118.968 119.600 -0.122 0.000 2.492 416 M HA -0.017 4.463 4.480 0.001 0.000 0.262 416 M C 0.140 176.300 176.300 -0.233 0.000 1.090 416 M CA 0.544 55.722 55.300 -0.203 0.000 1.110 416 M CB -0.035 32.362 32.600 -0.338 0.000 1.407 416 M HN 0.091 nan 8.290 nan 0.000 0.470 417 K N 0.000 120.257 120.400 -0.239 0.000 2.780 417 K HA 0.000 4.321 4.320 0.001 0.000 0.191 417 K CA 0.000 56.186 56.287 -0.169 0.000 0.838 417 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543