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_A 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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 1.122 119.791 118.700 -0.052 0.000 2.823 2 N HA 0.583 5.329 4.740 0.010 0.000 0.251 2 N C -1.431 173.992 175.510 -0.146 0.000 1.392 2 N CA -0.450 52.482 53.050 -0.197 0.000 0.864 2 N CB 2.401 40.683 38.487 -0.341 0.000 1.481 2 N HN 0.509 nan 8.380 nan 0.000 0.508 3 L N 0.784 121.919 121.223 -0.147 0.000 3.606 3 L HA 0.223 4.569 4.340 0.010 0.000 0.336 3 L C 0.490 177.306 176.870 -0.090 0.000 1.300 3 L CA 0.367 55.106 54.840 -0.169 0.000 1.050 3 L CB 0.202 42.136 42.059 -0.207 0.000 1.439 3 L HN 0.728 nan 8.230 nan 0.000 0.621 4 T N -4.463 110.051 114.554 -0.067 0.000 3.269 4 T HA 0.225 4.582 4.350 0.010 0.000 0.269 4 T C 1.096 175.775 174.700 -0.036 0.000 0.993 4 T CA -0.357 61.734 62.100 -0.015 0.000 0.909 4 T CB 0.070 68.980 68.868 0.071 0.000 1.115 4 T HN 0.052 nan 8.240 nan 0.000 0.543 5 E N 1.030 121.190 120.200 -0.066 0.000 2.077 5 E HA 0.058 4.414 4.350 0.010 0.000 0.193 5 E C 0.149 176.727 176.600 -0.037 0.000 0.989 5 E CA 0.745 57.110 56.400 -0.058 0.000 0.800 5 E CB 0.145 29.802 29.700 -0.071 0.000 0.746 5 E HN 0.371 nan 8.360 nan 0.000 0.452 6 L N -0.021 121.179 121.223 -0.038 0.000 2.737 6 L HA 0.141 4.487 4.340 0.010 0.000 0.261 6 L C 0.180 177.033 176.870 -0.028 0.000 0.949 6 L CA -0.000 54.824 54.840 -0.027 0.000 0.952 6 L CB 1.739 43.781 42.059 -0.029 0.000 1.337 6 L HN -0.249 nan 8.230 nan 0.000 0.430 7 K N 1.141 121.532 120.400 -0.015 0.000 2.287 7 K HA 0.257 4.583 4.320 0.010 0.000 0.199 7 K C 0.710 177.301 176.600 -0.014 0.000 1.061 7 K CA -0.018 56.260 56.287 -0.015 0.000 0.976 7 K CB 0.264 32.763 32.500 -0.002 0.000 0.898 7 K HN 0.371 nan 8.250 nan 0.000 0.492 8 N N 2.843 121.537 118.700 -0.010 0.000 2.819 8 N HA -0.019 4.728 4.740 0.010 0.000 0.284 8 N C -1.257 174.242 175.510 -0.018 0.000 1.196 8 N CA 0.495 53.537 53.050 -0.014 0.000 1.114 8 N CB 0.167 38.648 38.487 -0.010 0.000 1.437 8 N HN 0.187 nan 8.380 nan 0.000 0.518 9 T N 0.152 114.694 114.554 -0.020 0.000 2.893 9 T HA 0.583 4.939 4.350 0.010 0.000 0.291 9 T C -2.773 171.915 174.700 -0.021 0.000 1.028 9 T CA -1.841 60.246 62.100 -0.021 0.000 0.995 9 T CB 2.052 70.906 68.868 -0.023 0.000 1.051 9 T HN 0.037 nan 8.240 nan 0.000 0.470 10 P HA 0.140 nan 4.420 nan 0.000 0.270 10 P C 1.265 178.554 177.300 -0.019 0.000 1.227 10 P CA -0.577 62.512 63.100 -0.020 0.000 0.788 10 P CB 0.358 32.047 31.700 -0.018 0.000 0.926 11 V N 0.786 120.689 119.914 -0.018 0.000 2.237 11 V HA -0.251 3.875 4.120 0.010 0.000 0.245 11 V C 2.340 178.425 176.094 -0.014 0.000 1.046 11 V CA 2.667 64.957 62.300 -0.016 0.000 1.007 11 V CB -1.815 29.999 31.823 -0.016 0.000 0.638 11 V HN 0.729 nan 8.190 nan 0.000 0.445 12 S N -0.161 115.531 115.700 -0.014 0.000 2.419 12 S HA -0.266 4.210 4.470 0.010 0.000 0.233 12 S C 1.920 176.512 174.600 -0.013 0.000 1.016 12 S CA 1.813 60.006 58.200 -0.012 0.000 0.974 12 S CB -0.445 62.748 63.200 -0.012 0.000 0.786 12 S HN 0.729 nan 8.310 nan 0.000 0.492 13 E N 0.900 121.091 120.200 -0.015 0.000 2.112 13 E HA 0.063 4.419 4.350 0.010 0.000 0.190 13 E C 1.991 178.581 176.600 -0.018 0.000 0.979 13 E CA 0.527 56.917 56.400 -0.016 0.000 0.814 13 E CB -0.220 29.470 29.700 -0.017 0.000 0.762 13 E HN 0.547 nan 8.360 nan 0.000 0.460 14 L N 1.310 122.522 121.223 -0.018 0.000 2.263 14 L HA -0.140 4.206 4.340 0.010 0.000 0.216 14 L C 1.277 178.136 176.870 -0.019 0.000 1.111 14 L CA 0.504 55.331 54.840 -0.020 0.000 0.773 14 L CB -0.033 42.015 42.059 -0.019 0.000 0.906 14 L HN 0.279 nan 8.230 nan 0.000 0.439 15 I N -0.327 120.234 120.570 -0.015 0.000 3.609 15 I HA -0.078 4.099 4.170 0.010 0.000 0.305 15 I C 2.023 178.131 176.117 -0.013 0.000 1.239 15 I CA 0.643 61.936 61.300 -0.012 0.000 1.191 15 I CB -2.270 35.725 38.000 -0.009 0.000 1.020 15 I HN 0.345 nan 8.210 nan 0.000 0.471 16 T N -0.482 114.062 114.554 -0.018 0.000 2.674 16 T HA -0.147 4.210 4.350 0.010 0.000 0.265 16 T C 1.869 176.558 174.700 -0.018 0.000 1.039 16 T CA 1.082 63.171 62.100 -0.019 0.000 1.150 16 T CB -0.454 68.399 68.868 -0.025 0.000 0.864 16 T HN 0.362 nan 8.240 nan 0.000 0.427 17 L N 1.057 122.268 121.223 -0.021 0.000 2.313 17 L HA 0.238 4.584 4.340 0.010 0.000 0.214 17 L C 2.947 179.811 176.870 -0.009 0.000 1.119 17 L CA 0.677 55.507 54.840 -0.017 0.000 0.809 17 L CB -0.656 41.389 42.059 -0.024 0.000 0.933 17 L HN 0.459 nan 8.230 nan 0.000 0.449 18 G N -0.372 108.423 108.800 -0.009 0.000 2.586 18 G HA2 -0.170 3.796 3.960 0.010 0.000 0.215 18 G HA3 -0.170 3.796 3.960 0.010 0.000 0.215 18 G C 1.067 175.965 174.900 -0.004 0.000 1.128 18 G CA 0.324 45.422 45.100 -0.004 0.000 0.774 18 G HN 0.448 nan 8.290 nan 0.000 0.543 19 E N -0.666 119.531 120.200 -0.005 0.000 2.693 19 E HA 0.177 4.533 4.350 0.010 0.000 0.214 19 E C 0.723 177.321 176.600 -0.004 0.000 0.990 19 E CA -0.287 56.110 56.400 -0.005 0.000 1.047 19 E CB 0.436 30.132 29.700 -0.006 0.000 1.039 19 E HN 0.199 nan 8.360 nan 0.000 0.475 20 N N -0.510 118.188 118.700 -0.003 0.000 2.249 20 N HA 0.130 4.876 4.740 0.010 0.000 0.239 20 N C 0.311 175.823 175.510 0.003 0.000 1.185 20 N CA 0.239 53.288 53.050 -0.001 0.000 0.825 20 N CB 0.808 39.293 38.487 -0.004 0.000 1.372 20 N HN 0.056 nan 8.380 nan 0.000 0.472 21 M N 0.248 119.850 119.600 0.004 0.000 2.163 21 M HA 0.253 4.739 4.480 0.010 0.000 0.305 21 M C 1.191 177.494 176.300 0.006 0.000 1.166 21 M CA 0.108 55.413 55.300 0.008 0.000 1.132 21 M CB 0.047 32.652 32.600 0.010 0.000 1.413 21 M HN -0.020 nan 8.290 nan 0.000 0.478 22 G N 1.712 110.517 108.800 0.008 0.000 3.741 22 G HA2 0.463 4.429 3.960 0.010 0.000 0.263 22 G HA3 0.463 4.429 3.960 0.010 0.000 0.263 22 G C -0.126 174.778 174.900 0.005 0.000 1.175 22 G CA -0.293 44.810 45.100 0.005 0.000 1.642 22 G HN 0.452 nan 8.290 nan 0.000 0.644 23 L N 0.023 121.250 121.223 0.005 0.000 2.326 23 L HA 0.305 4.651 4.340 0.010 0.000 0.278 23 L C 1.517 178.390 176.870 0.006 0.000 1.092 23 L CA -0.523 54.321 54.840 0.006 0.000 0.810 23 L CB 1.799 43.863 42.059 0.007 0.000 1.153 23 L HN 0.355 nan 8.230 nan 0.000 0.439 24 E N 2.710 122.914 120.200 0.007 0.000 1.998 24 E HA -0.102 4.255 4.350 0.010 0.000 0.195 24 E C -0.034 176.569 176.600 0.006 0.000 0.994 24 E CA 0.875 57.278 56.400 0.006 0.000 0.835 24 E CB 0.325 30.029 29.700 0.006 0.000 0.786 24 E HN 0.766 nan 8.360 nan 0.000 0.467 25 N N -0.183 118.522 118.700 0.007 0.000 2.310 25 N HA 0.183 4.930 4.740 0.010 0.000 0.292 25 N C -0.919 174.596 175.510 0.009 0.000 1.049 25 N CA -0.393 52.660 53.050 0.007 0.000 0.849 25 N CB 1.550 40.040 38.487 0.005 0.000 1.532 25 N HN 0.156 nan 8.380 nan 0.000 0.479 26 L N 1.000 122.228 121.223 0.007 0.000 3.186 26 L HA 0.437 4.783 4.340 0.010 0.000 0.292 26 L C 1.421 178.294 176.870 0.005 0.000 1.303 26 L CA -0.393 54.452 54.840 0.009 0.000 0.940 26 L CB 0.566 42.630 42.059 0.008 0.000 1.358 26 L HN 0.686 nan 8.230 nan 0.000 0.581 27 A N 0.555 123.377 122.820 0.004 0.000 1.840 27 A HA 0.047 4.374 4.320 0.010 0.000 0.214 27 A C 1.542 179.126 177.584 -0.000 0.000 1.198 27 A CA 1.015 53.053 52.037 0.001 0.000 0.608 27 A CB -0.012 18.988 19.000 0.001 0.000 0.839 27 A HN 0.465 nan 8.150 nan 0.000 0.443 28 R N -0.372 120.128 120.500 0.001 0.000 3.301 28 R HA 0.502 4.848 4.340 0.010 0.000 0.286 28 R C -1.312 174.987 176.300 -0.001 0.000 1.386 28 R CA 0.094 56.193 56.100 -0.002 0.000 1.607 28 R CB 0.412 30.710 30.300 -0.004 0.000 1.305 28 R HN 0.429 nan 8.270 nan 0.000 0.637 29 M N 1.000 120.601 119.600 0.001 0.000 2.327 29 M HA 0.424 4.910 4.480 0.010 0.000 0.298 29 M C -0.157 176.143 176.300 -0.000 0.000 1.065 29 M CA -0.765 54.537 55.300 0.005 0.000 0.916 29 M CB 2.809 35.419 32.600 0.017 0.000 1.630 29 M HN 0.133 nan 8.290 nan 0.000 0.442 30 R N 0.947 121.443 120.500 -0.005 0.000 2.726 30 R HA 0.154 4.500 4.340 0.010 0.000 0.272 30 R C 1.251 177.549 176.300 -0.004 0.000 1.097 30 R CA -0.346 55.747 56.100 -0.011 0.000 1.198 30 R CB 0.646 30.933 30.300 -0.021 0.000 1.114 30 R HN 0.609 nan 8.270 nan 0.000 0.550 31 K N 1.249 121.643 120.400 -0.010 0.000 2.026 31 K HA -0.240 4.086 4.320 0.010 0.000 0.208 31 K C 1.539 178.139 176.600 0.000 0.000 1.048 31 K CA 1.929 58.212 56.287 -0.007 0.000 0.929 31 K CB 0.136 32.627 32.500 -0.015 0.000 0.713 31 K HN 0.441 nan 8.250 nan 0.000 0.439 32 Q N 0.618 120.416 119.800 -0.004 0.000 2.291 32 Q HA -0.107 4.239 4.340 0.010 0.000 0.205 32 Q C 1.620 177.634 176.000 0.023 0.000 0.970 32 Q CA 1.289 57.094 55.803 0.005 0.000 0.876 32 Q CB -0.047 28.685 28.738 -0.009 0.000 0.935 32 Q HN 0.343 nan 8.270 nan 0.000 0.455 33 D N 0.034 120.444 120.400 0.017 0.000 2.162 33 D HA -0.060 4.586 4.640 0.010 0.000 0.203 33 D C 1.465 177.825 176.300 0.101 0.000 0.967 33 D CA 0.439 54.463 54.000 0.040 0.000 0.840 33 D CB 0.211 41.017 40.800 0.010 0.000 0.972 33 D HN 0.209 nan 8.370 nan 0.000 0.482 34 I N 0.621 121.228 120.570 0.061 0.000 2.617 34 I HA -0.087 4.090 4.170 0.010 0.000 0.256 34 I C 2.076 178.224 176.117 0.052 0.000 1.167 34 I CA 0.543 61.876 61.300 0.054 0.000 1.469 34 I CB 0.008 38.022 38.000 0.023 0.000 1.098 34 I HN -0.018 nan 8.210 nan 0.000 0.436 35 I N -0.919 119.681 120.570 0.050 0.000 2.394 35 I HA -0.267 3.910 4.170 0.010 0.000 0.251 35 I C 2.256 178.391 176.117 0.029 0.000 1.136 35 I CA 1.069 62.378 61.300 0.016 0.000 1.425 35 I CB -0.554 37.446 38.000 0.000 0.000 1.079 35 I HN 0.175 nan 8.210 nan 0.000 0.425 36 F N 2.058 121.984 119.950 -0.041 0.000 2.134 36 F HA -0.183 4.351 4.527 0.012 0.000 0.299 36 F C 2.444 178.286 175.800 0.070 0.000 1.097 36 F CA 1.353 59.357 58.000 0.007 0.000 1.264 36 F CB -0.220 38.807 39.000 0.045 0.000 1.001 36 F HN -0.001 nan 8.300 nan 0.000 0.479 37 A N 0.118 122.965 122.820 0.045 0.000 1.968 37 A HA -0.042 4.284 4.320 0.010 0.000 0.217 37 A C 2.261 179.817 177.584 -0.047 0.000 1.169 37 A CA 1.513 53.532 52.037 -0.030 0.000 0.638 37 A CB -0.982 18.047 19.000 0.049 0.000 0.812 37 A HN 0.478 nan 8.150 nan 0.000 0.446 38 I N -0.629 119.920 120.570 -0.035 0.000 2.286 38 I HA -0.186 3.990 4.170 0.010 0.000 0.245 38 I C 2.287 178.382 176.117 -0.036 0.000 1.104 38 I CA 0.826 62.107 61.300 -0.031 0.000 1.397 38 I CB -0.211 37.765 38.000 -0.039 0.000 1.072 38 I HN 0.260 nan 8.210 nan 0.000 0.417 39 L N 0.441 121.596 121.223 -0.114 0.000 2.083 39 L HA -0.224 4.122 4.340 0.010 0.000 0.209 39 L C 2.473 179.409 176.870 0.111 0.000 1.083 39 L CA 1.506 56.249 54.840 -0.161 0.000 0.752 39 L CB -0.451 41.203 42.059 -0.675 0.000 0.899 39 L HN 0.147 nan 8.230 nan 0.000 0.433 40 K N -0.720 119.746 120.400 0.110 0.000 2.211 40 K HA -0.207 4.119 4.320 0.010 0.000 0.203 40 K C 2.124 178.755 176.600 0.051 0.000 1.050 40 K CA 0.918 57.273 56.287 0.115 0.000 0.945 40 K CB 0.067 32.485 32.500 -0.137 0.000 0.732 40 K HN 0.131 nan 8.250 nan 0.000 0.451 41 Q N -0.016 119.808 119.800 0.041 0.000 2.137 41 Q HA -0.137 4.209 4.340 0.010 0.000 0.198 41 Q C 1.512 177.561 176.000 0.082 0.000 0.960 41 Q CA 1.532 57.361 55.803 0.043 0.000 0.847 41 Q CB -0.089 28.669 28.738 0.034 0.000 0.915 41 Q HN 0.309 nan 8.270 nan 0.000 0.448 42 H N -1.004 118.072 119.070 0.010 0.000 2.559 42 H HA 0.236 4.798 4.556 0.010 0.000 0.273 42 H C 1.118 176.473 175.328 0.045 0.000 1.000 42 H CA 1.048 57.107 56.048 0.018 0.000 1.195 42 H CB 0.242 30.009 29.762 0.008 0.000 1.368 42 H HN 0.340 nan 8.280 nan 0.000 0.592 43 A N -0.268 122.604 122.820 0.087 0.000 2.095 43 A HA 0.057 4.383 4.320 0.010 0.000 0.212 43 A C 2.059 179.638 177.584 -0.007 0.000 1.162 43 A CA 0.207 52.278 52.037 0.057 0.000 0.753 43 A CB 0.086 19.162 19.000 0.127 0.000 0.840 43 A HN 0.289 nan 8.150 nan 0.000 0.468 44 K N 0.300 120.692 120.400 -0.013 0.000 2.211 44 K HA 0.019 4.345 4.320 0.010 0.000 0.203 44 K C 0.327 176.902 176.600 -0.041 0.000 1.050 44 K CA 1.183 57.455 56.287 -0.025 0.000 0.945 44 K CB 0.035 32.524 32.500 -0.017 0.000 0.732 44 K HN 0.302 nan 8.250 nan 0.000 0.451 45 S N 0.413 116.070 115.700 -0.071 0.000 2.449 45 S HA 0.266 4.742 4.470 0.010 0.000 0.237 45 S C 0.500 175.036 174.600 -0.107 0.000 1.214 45 S CA -0.082 58.067 58.200 -0.085 0.000 1.226 45 S CB 0.773 63.916 63.200 -0.094 0.000 0.904 45 S HN 0.592 nan 8.310 nan 0.000 0.490 46 G N 1.830 110.586 108.800 -0.073 0.000 2.646 46 G HA2 -0.347 3.619 3.960 0.010 0.000 0.324 46 G HA3 -0.347 3.619 3.960 0.010 0.000 0.324 46 G C 0.018 174.874 174.900 -0.074 0.000 1.195 46 G CA 0.455 45.523 45.100 -0.053 0.000 0.976 46 G HN 0.959 nan 8.290 nan 0.000 0.546 47 E N -1.492 118.667 120.200 -0.069 0.000 9.237 47 E HA -0.058 4.298 4.350 0.010 0.000 0.412 47 E C -0.422 176.202 176.600 0.040 0.000 1.429 47 E CA 1.143 57.508 56.400 -0.058 0.000 2.483 47 E CB -0.940 28.620 29.700 -0.233 0.000 1.050 47 E HN 1.153 nan 8.360 nan 0.000 0.408 48 D N -0.285 120.180 120.400 0.107 0.000 2.192 48 D HA 0.591 5.238 4.640 0.010 0.000 0.246 48 D C -0.218 176.255 176.300 0.289 0.000 1.042 48 D CA -0.282 53.846 54.000 0.214 0.000 0.847 48 D CB 0.797 41.774 40.800 0.295 0.000 1.186 48 D HN 0.435 nan 8.370 nan 0.000 0.461 49 I N 3.343 124.109 120.570 0.326 0.000 2.382 49 I HA 0.299 4.476 4.170 0.010 0.000 0.285 49 I C 0.063 176.426 176.117 0.410 0.000 1.007 49 I CA -0.644 60.854 61.300 0.331 0.000 1.142 49 I CB 0.821 38.980 38.000 0.264 0.000 1.289 49 I HN 0.130 nan 8.210 nan 0.000 0.453 50 F N 3.365 123.346 119.950 0.053 0.000 2.368 50 F HA 0.775 5.309 4.527 0.011 0.000 0.308 50 F C 1.173 176.987 175.800 0.023 0.000 1.198 50 F CA -0.392 57.629 58.000 0.035 0.000 1.130 50 F CB 1.596 40.611 39.000 0.024 0.000 1.300 50 F HN 0.494 nan 8.300 nan 0.000 0.537 51 G N 0.706 109.610 108.800 0.174 0.000 2.387 51 G HA2 0.443 4.409 3.960 0.010 0.000 0.294 51 G HA3 0.443 4.409 3.960 0.010 0.000 0.294 51 G C -2.666 172.266 174.900 0.054 0.000 1.509 51 G CA -0.849 44.310 45.100 0.099 0.000 0.806 51 G HN 0.760 nan 8.290 nan 0.000 0.546 52 D N -1.500 118.930 120.400 0.051 0.000 2.626 52 D HA 0.855 5.501 4.640 0.010 0.000 0.278 52 D C 0.255 176.580 176.300 0.041 0.000 1.211 52 D CA 0.093 54.108 54.000 0.025 0.000 0.903 52 D CB 1.585 42.401 40.800 0.027 0.000 1.408 52 D HN 1.484 nan 8.370 nan 0.000 0.454 53 G N -1.255 107.561 108.800 0.027 0.000 2.341 53 G HA2 0.475 4.441 3.960 0.010 0.000 0.299 53 G HA3 0.475 4.441 3.960 0.010 0.000 0.299 53 G C -1.861 173.073 174.900 0.057 0.000 1.274 53 G CA -0.500 44.641 45.100 0.067 0.000 0.853 53 G HN 0.784 nan 8.290 nan 0.000 0.493 54 V N 0.626 120.611 119.914 0.117 0.000 2.487 54 V HA 0.558 4.685 4.120 0.010 0.000 0.298 54 V C -0.101 176.021 176.094 0.047 0.000 1.028 54 V CA -0.698 61.654 62.300 0.087 0.000 0.860 54 V CB 1.403 33.340 31.823 0.189 0.000 0.991 54 V HN 0.798 nan 8.190 nan 0.000 0.427 55 L N 4.004 125.222 121.223 -0.009 0.000 2.416 55 L HA 0.401 4.748 4.340 0.010 0.000 0.272 55 L C 0.205 177.066 176.870 -0.016 0.000 1.161 55 L CA 0.922 55.753 54.840 -0.015 0.000 0.845 55 L CB 0.504 42.538 42.059 -0.042 0.000 1.119 55 L HN 0.871 nan 8.230 nan 0.000 0.464 56 E N 5.609 125.819 120.200 0.017 0.000 2.409 56 E HA 0.284 4.640 4.350 0.010 0.000 0.259 56 E C -1.229 175.391 176.600 0.033 0.000 0.932 56 E CA -0.489 55.925 56.400 0.024 0.000 0.809 56 E CB 0.734 30.466 29.700 0.055 0.000 1.341 56 E HN 0.633 nan 8.360 nan 0.000 0.405 57 I N 5.028 125.592 120.570 -0.011 0.000 2.452 57 I HA 0.057 4.233 4.170 0.010 0.000 0.287 57 I C 0.689 176.775 176.117 -0.051 0.000 1.079 57 I CA -0.307 60.964 61.300 -0.047 0.000 1.387 57 I CB 0.275 38.238 38.000 -0.062 0.000 1.404 57 I HN 0.392 nan 8.210 nan 0.000 0.522 58 L N 5.642 126.807 121.223 -0.095 0.000 2.540 58 L HA 0.115 4.461 4.340 0.010 0.000 0.215 58 L C 1.630 178.382 176.870 -0.197 0.000 1.204 58 L CA 0.102 54.871 54.840 -0.117 0.000 0.841 58 L CB 0.131 42.121 42.059 -0.115 0.000 1.420 58 L HN 0.664 nan 8.230 nan 0.000 0.519 59 Q N -0.100 119.597 119.800 -0.172 0.000 2.291 59 Q HA -0.107 4.239 4.340 0.010 0.000 0.205 59 Q C 0.306 176.177 176.000 -0.214 0.000 0.970 59 Q CA 1.014 56.731 55.803 -0.143 0.000 0.876 59 Q CB 0.177 28.870 28.738 -0.076 0.000 0.935 59 Q HN 0.504 nan 8.270 nan 0.000 0.455 60 D N -1.249 118.899 120.400 -0.421 0.000 2.368 60 D HA 0.171 4.817 4.640 0.010 0.000 0.218 60 D C 0.963 176.983 176.300 -0.466 0.000 1.112 60 D CA 0.576 54.313 54.000 -0.439 0.000 0.834 60 D CB 0.936 41.467 40.800 -0.448 0.000 0.953 60 D HN 0.339 nan 8.370 nan 0.000 0.505 61 G N 0.979 109.531 108.800 -0.412 0.000 2.213 61 G HA2 -0.260 3.706 3.960 0.010 0.000 0.236 61 G HA3 -0.260 3.706 3.960 0.010 0.000 0.236 61 G C 0.252 175.055 174.900 -0.162 0.000 0.991 61 G CA 0.208 45.180 45.100 -0.213 0.000 0.629 61 G HN 0.342 nan 8.290 nan 0.000 0.517 62 F N 0.451 120.356 119.950 -0.076 0.000 2.483 62 F HA 0.904 5.438 4.527 0.013 0.000 0.329 62 F C 0.597 176.227 175.800 -0.284 0.000 1.064 62 F CA -1.500 56.379 58.000 -0.201 0.000 0.986 62 F CB 1.138 40.049 39.000 -0.149 0.000 1.218 62 F HN 0.382 nan 8.300 nan 0.000 0.484 63 G N 0.111 108.780 108.800 -0.218 0.000 2.818 63 G HA2 0.725 4.691 3.960 0.010 0.000 0.286 63 G HA3 0.725 4.691 3.960 0.010 0.000 0.286 63 G C -2.319 172.221 174.900 -0.600 0.000 1.364 63 G CA -0.942 44.004 45.100 -0.258 0.000 0.938 63 G HN 0.529 nan 8.290 nan 0.000 0.490 64 F N -0.848 119.081 119.950 -0.034 0.000 2.588 64 F HA 0.422 4.954 4.527 0.009 0.000 0.310 64 F C -0.376 175.420 175.800 -0.007 0.000 1.082 64 F CA -0.983 56.994 58.000 -0.038 0.000 0.929 64 F CB 2.289 41.265 39.000 -0.041 0.000 1.254 64 F HN 0.031 nan 8.300 nan 0.000 0.455 65 L N 4.472 125.818 121.223 0.205 0.000 2.385 65 L HA 0.267 4.614 4.340 0.010 0.000 0.285 65 L C 0.145 177.124 176.870 0.181 0.000 1.125 65 L CA -0.096 54.831 54.840 0.145 0.000 0.890 65 L CB -0.673 41.446 42.059 0.100 0.000 1.251 65 L HN 0.437 nan 8.230 nan 0.000 0.445 66 R N 1.426 122.044 120.500 0.196 0.000 2.389 66 R HA 0.108 4.455 4.340 0.010 0.000 0.295 66 R C 0.389 176.827 176.300 0.231 0.000 1.075 66 R CA -0.236 56.000 56.100 0.228 0.000 1.005 66 R CB 0.794 31.271 30.300 0.295 0.000 0.987 66 R HN 0.448 nan 8.270 nan 0.000 0.452 67 S N 1.665 117.443 115.700 0.130 0.000 2.498 67 S HA 0.170 4.646 4.470 0.010 0.000 0.281 67 S C 1.373 175.914 174.600 -0.099 0.000 1.265 67 S CA 0.027 58.253 58.200 0.043 0.000 1.071 67 S CB 0.702 63.909 63.200 0.011 0.000 0.894 67 S HN 0.625 nan 8.310 nan 0.000 0.491 68 A N 4.082 126.820 122.820 -0.136 0.000 2.015 68 A HA -0.036 4.290 4.320 0.010 0.000 0.219 68 A C 1.728 179.099 177.584 -0.355 0.000 1.163 68 A CA 1.750 53.526 52.037 -0.436 0.000 0.646 68 A CB -0.762 18.166 19.000 -0.119 0.000 0.806 68 A HN 0.937 nan 8.150 nan 0.000 0.448 69 D N -0.609 119.688 120.400 -0.173 0.000 2.097 69 D HA -0.120 4.526 4.640 0.010 0.000 0.195 69 D C 1.803 178.022 176.300 -0.134 0.000 0.989 69 D CA 1.603 55.531 54.000 -0.121 0.000 0.827 69 D CB -0.098 40.663 40.800 -0.064 0.000 0.966 69 D HN 0.274 nan 8.370 nan 0.000 0.456 70 S N -1.031 114.589 115.700 -0.133 0.000 2.754 70 S HA 0.118 4.594 4.470 0.010 0.000 0.223 70 S C 0.219 174.741 174.600 -0.131 0.000 0.951 70 S CA 0.503 58.641 58.200 -0.103 0.000 0.954 70 S CB -0.714 62.450 63.200 -0.060 0.000 0.780 70 S HN 0.270 nan 8.310 nan 0.000 0.509 71 S N 0.700 116.258 115.700 -0.237 0.000 3.682 71 S HA -0.205 4.272 4.470 0.010 0.000 0.354 71 S C -0.244 174.276 174.600 -0.134 0.000 1.034 71 S CA 0.820 58.867 58.200 -0.254 0.000 1.084 71 S CB -2.118 61.029 63.200 -0.088 0.000 0.903 71 S HN 0.790 nan 8.310 nan 0.000 0.470 72 Y N -4.126 116.186 120.300 0.020 0.000 3.825 72 Y HA -0.241 4.315 4.550 0.011 0.000 0.221 72 Y C 0.472 176.376 175.900 0.007 0.000 1.195 72 Y CA 0.540 58.654 58.100 0.023 0.000 1.699 72 Y CB -2.010 36.471 38.460 0.035 0.000 1.531 72 Y HN 0.578 nan 8.280 nan 0.000 0.640 73 L N 0.957 122.221 121.223 0.068 0.000 2.397 73 L HA 0.676 5.022 4.340 0.010 0.000 0.271 73 L C 0.778 177.663 176.870 0.025 0.000 1.148 73 L CA -0.024 54.833 54.840 0.028 0.000 0.825 73 L CB 0.844 42.894 42.059 -0.015 0.000 1.117 73 L HN 0.267 nan 8.230 nan 0.000 0.456 74 A N 3.737 126.559 122.820 0.003 0.000 2.451 74 A HA 0.602 4.928 4.320 0.010 0.000 0.266 74 A C 0.279 177.846 177.584 -0.029 0.000 1.119 74 A CA 0.499 52.522 52.037 -0.025 0.000 0.786 74 A CB -0.570 18.404 19.000 -0.044 0.000 1.061 74 A HN 0.946 nan 8.150 nan 0.000 0.503 75 G N 1.642 110.431 108.800 -0.018 0.000 2.708 75 G HA2 0.597 4.563 3.960 0.010 0.000 0.289 75 G HA3 0.597 4.563 3.960 0.010 0.000 0.289 75 G C -2.561 172.323 174.900 -0.027 0.000 1.416 75 G CA -0.935 44.147 45.100 -0.029 0.000 0.829 75 G HN 0.269 nan 8.290 nan 0.000 0.480 76 P HA 0.051 nan 4.420 nan 0.000 0.222 76 P C 1.047 178.336 177.300 -0.018 0.000 1.153 76 P CA 1.017 63.930 63.100 -0.312 0.000 0.798 76 P CB 0.222 31.599 31.700 -0.538 0.000 0.796 77 D N -1.484 118.966 120.400 0.084 0.000 2.363 77 D HA -0.059 4.588 4.640 0.010 0.000 0.226 77 D C -0.035 176.370 176.300 0.175 0.000 1.020 77 D CA 0.316 54.405 54.000 0.149 0.000 0.892 77 D CB -0.779 40.067 40.800 0.076 0.000 0.900 77 D HN 0.088 nan 8.370 nan 0.000 0.531 78 D N 0.611 121.149 120.400 0.230 0.000 2.372 78 D HA 0.191 4.837 4.640 0.010 0.000 0.243 78 D C 0.149 176.699 176.300 0.418 0.000 1.121 78 D CA -0.208 53.954 54.000 0.271 0.000 0.898 78 D CB 1.319 42.234 40.800 0.191 0.000 1.202 78 D HN 0.072 nan 8.370 nan 0.000 0.428 79 I N 2.578 123.360 120.570 0.354 0.000 2.315 79 I HA 0.076 4.252 4.170 0.010 0.000 0.291 79 I C 0.015 176.347 176.117 0.358 0.000 1.006 79 I CA -0.710 60.810 61.300 0.367 0.000 1.265 79 I CB 0.598 38.734 38.000 0.226 0.000 1.387 79 I HN 0.231 nan 8.210 nan 0.000 0.475 80 Y N 7.073 127.519 120.300 0.243 0.000 2.336 80 Y HA 0.531 5.087 4.550 0.009 0.000 0.331 80 Y C -0.569 175.252 175.900 -0.132 0.000 1.211 80 Y CA -0.177 57.874 58.100 -0.081 0.000 1.346 80 Y CB 0.798 39.218 38.460 -0.067 0.000 1.271 80 Y HN 0.298 nan 8.280 nan 0.000 0.538 81 V N 6.233 125.441 119.914 -1.177 0.000 2.531 81 V HA 0.296 4.422 4.120 0.010 0.000 0.301 81 V C -0.574 174.783 176.094 -1.229 0.000 1.034 81 V CA -0.771 60.999 62.300 -0.883 0.000 0.865 81 V CB 1.659 33.227 31.823 -0.424 0.000 0.995 81 V HN 0.941 nan 8.190 nan 0.000 0.424 82 S N 4.905 120.186 115.700 -0.698 0.000 2.592 82 S HA 0.366 4.843 4.470 0.010 0.000 0.271 82 S C -1.880 172.652 174.600 -0.113 0.000 1.326 82 S CA -1.085 56.957 58.200 -0.263 0.000 1.024 82 S CB 1.240 64.471 63.200 0.053 0.000 0.921 82 S HN 0.532 nan 8.310 nan 0.000 0.527 83 P HA -0.071 nan 4.420 nan 0.000 0.219 83 P C 1.630 178.936 177.300 0.010 0.000 1.146 83 P CA 1.079 64.190 63.100 0.018 0.000 0.808 83 P CB -0.042 31.698 31.700 0.068 0.000 0.779 84 S N -0.668 115.044 115.700 0.021 0.000 2.368 84 S HA -0.206 4.270 4.470 0.010 0.000 0.224 84 S C 1.939 176.552 174.600 0.022 0.000 1.029 84 S CA 1.263 59.474 58.200 0.018 0.000 0.988 84 S CB -0.687 62.530 63.200 0.028 0.000 0.838 84 S HN 0.174 nan 8.310 nan 0.000 0.462 85 Q N -0.095 119.722 119.800 0.028 0.000 2.297 85 Q HA 0.052 4.399 4.340 0.010 0.000 0.204 85 Q C 1.948 178.012 176.000 0.105 0.000 0.962 85 Q CA 0.816 56.670 55.803 0.086 0.000 0.879 85 Q CB -0.050 28.710 28.738 0.037 0.000 0.947 85 Q HN 0.503 nan 8.270 nan 0.000 0.462 86 I N 0.481 121.067 120.570 0.026 0.000 2.233 86 I HA -0.217 3.959 4.170 0.010 0.000 0.243 86 I C 2.087 178.225 176.117 0.035 0.000 1.093 86 I CA 1.451 62.764 61.300 0.022 0.000 1.380 86 I CB -0.701 37.286 38.000 -0.020 0.000 1.067 86 I HN 0.219 nan 8.210 nan 0.000 0.413 87 R N 0.307 120.813 120.500 0.009 0.000 2.115 87 R HA -0.092 4.254 4.340 0.010 0.000 0.230 87 R C 2.365 178.634 176.300 -0.052 0.000 1.111 87 R CA 0.829 56.920 56.100 -0.015 0.000 0.976 87 R CB -0.234 30.052 30.300 -0.023 0.000 0.870 87 R HN 0.312 nan 8.270 nan 0.000 0.445 88 R N -0.540 119.916 120.500 -0.074 0.000 2.120 88 R HA -0.089 4.258 4.340 0.010 0.000 0.234 88 R C 0.727 176.718 176.300 -0.516 0.000 1.123 88 R CA 1.336 57.260 56.100 -0.294 0.000 0.975 88 R CB 0.081 30.194 30.300 -0.312 0.000 0.866 88 R HN 0.171 nan 8.270 nan 0.000 0.446 89 F N -0.732 119.203 119.950 -0.025 0.000 2.772 89 F HA 0.275 4.807 4.527 0.010 0.000 0.316 89 F C -0.267 175.521 175.800 -0.020 0.000 1.114 89 F CA -0.804 57.182 58.000 -0.022 0.000 1.191 89 F CB 0.370 39.353 39.000 -0.028 0.000 1.065 89 F HN -0.159 nan 8.300 nan 0.000 0.534 90 N N 2.103 120.860 118.700 0.094 0.000 2.608 90 N HA -0.180 4.566 4.740 0.010 0.000 0.273 90 N C -1.304 174.244 175.510 0.062 0.000 1.133 90 N CA 0.490 53.574 53.050 0.056 0.000 0.726 90 N CB -0.940 37.570 38.487 0.038 0.000 0.890 90 N HN 0.258 nan 8.380 nan 0.000 0.548 91 L N 1.279 122.532 121.223 0.050 0.000 2.322 91 L HA 0.577 4.923 4.340 0.010 0.000 0.281 91 L C 0.720 177.594 176.870 0.007 0.000 1.014 91 L CA -0.674 54.183 54.840 0.027 0.000 0.815 91 L CB 1.742 43.812 42.059 0.018 0.000 1.247 91 L HN 0.123 nan 8.230 nan 0.000 0.421 92 R N 1.012 121.515 120.500 0.004 0.000 2.807 92 R HA 0.442 4.788 4.340 0.010 0.000 0.276 92 R C -0.749 175.548 176.300 -0.006 0.000 0.979 92 R CA -1.000 55.103 56.100 0.006 0.000 0.928 92 R CB 2.187 32.504 30.300 0.029 0.000 1.191 92 R HN 0.473 nan 8.270 nan 0.000 0.471 93 T N 1.040 115.591 114.554 -0.005 0.000 2.849 93 T HA 0.117 4.473 4.350 0.010 0.000 0.289 93 T C 1.206 175.889 174.700 -0.028 0.000 1.010 93 T CA 1.850 63.939 62.100 -0.018 0.000 1.161 93 T CB 0.329 69.192 68.868 -0.007 0.000 0.989 93 T HN 0.926 nan 8.240 nan 0.000 0.523 94 G N 3.152 111.919 108.800 -0.055 0.000 2.211 94 G HA2 -0.164 3.802 3.960 0.010 0.000 0.201 94 G HA3 -0.164 3.802 3.960 0.010 0.000 0.201 94 G C -0.181 174.690 174.900 -0.047 0.000 0.997 94 G CA -0.467 44.594 45.100 -0.065 0.000 0.652 94 G HN 0.673 nan 8.290 nan 0.000 0.500 95 D N 1.382 121.754 120.400 -0.046 0.000 2.345 95 D HA 0.449 5.095 4.640 0.010 0.000 0.247 95 D C 0.234 176.479 176.300 -0.091 0.000 1.108 95 D CA 0.672 54.637 54.000 -0.059 0.000 0.894 95 D CB 1.123 41.891 40.800 -0.054 0.000 1.203 95 D HN 0.068 nan 8.370 nan 0.000 0.430 96 T N 3.429 117.885 114.554 -0.164 0.000 3.281 96 T HA 0.241 4.597 4.350 0.010 0.000 0.359 96 T C 0.603 175.118 174.700 -0.308 0.000 1.459 96 T CA -0.665 61.280 62.100 -0.257 0.000 1.114 96 T CB -0.013 68.572 68.868 -0.471 0.000 1.162 96 T HN 0.138 nan 8.240 nan 0.000 0.665 97 I N 3.459 123.914 120.570 -0.191 0.000 2.529 97 I HA 0.362 4.539 4.170 0.010 0.000 0.284 97 I C 0.914 176.933 176.117 -0.163 0.000 1.082 97 I CA -0.231 60.957 61.300 -0.186 0.000 1.406 97 I CB 0.403 38.312 38.000 -0.151 0.000 1.405 97 I HN 0.554 nan 8.210 nan 0.000 0.548 98 S N 3.405 119.003 115.700 -0.171 0.000 2.569 98 S HA 0.989 5.465 4.470 0.010 0.000 0.280 98 S C -0.322 174.194 174.600 -0.140 0.000 1.111 98 S CA -0.138 57.993 58.200 -0.116 0.000 0.887 98 S CB 2.731 65.882 63.200 -0.081 0.000 1.095 98 S HN 1.308 nan 8.310 nan 0.000 0.476 99 G N 1.194 109.913 108.800 -0.134 0.000 2.350 99 G HA2 0.197 4.164 3.960 0.010 0.000 0.282 99 G HA3 0.197 4.164 3.960 0.010 0.000 0.282 99 G C -1.838 172.896 174.900 -0.275 0.000 1.314 99 G CA -1.134 43.818 45.100 -0.248 0.000 0.915 99 G HN 0.779 nan 8.290 nan 0.000 0.499 100 K N 0.151 120.323 120.400 -0.380 0.000 2.382 100 K HA 0.480 4.806 4.320 0.010 0.000 0.275 100 K C 0.449 177.016 176.600 -0.055 0.000 1.009 100 K CA 0.305 56.437 56.287 -0.259 0.000 0.970 100 K CB 0.891 33.237 32.500 -0.257 0.000 0.934 100 K HN 0.623 nan 8.250 nan 0.000 0.479 101 I N -1.122 119.483 120.570 0.059 0.000 3.067 101 I HA 0.569 4.745 4.170 0.010 0.000 0.312 101 I C -0.593 175.636 176.117 0.188 0.000 1.073 101 I CA -1.393 59.989 61.300 0.137 0.000 1.016 101 I CB 2.002 40.120 38.000 0.197 0.000 1.227 101 I HN 0.561 nan 8.210 nan 0.000 0.456 102 R N 1.561 122.189 120.500 0.214 0.000 2.740 102 R HA 0.753 5.099 4.340 0.010 0.000 0.282 102 R C -3.078 173.295 176.300 0.122 0.000 0.969 102 R CA -1.901 54.295 56.100 0.160 0.000 0.918 102 R CB 1.269 31.619 30.300 0.083 0.000 1.175 102 R HN 0.304 nan 8.270 nan 0.000 0.464 103 P HA 0.157 nan 4.420 nan 0.000 0.272 103 P C -2.390 174.649 177.300 -0.434 0.000 1.223 103 P CA -1.219 61.598 63.100 -0.471 0.000 0.784 103 P CB 0.126 31.696 31.700 -0.217 0.000 0.923 104 P HA 0.131 nan 4.420 nan 0.000 0.272 104 P C -0.201 176.989 177.300 -0.184 0.000 1.223 104 P CA 0.097 63.020 63.100 -0.295 0.000 0.784 104 P CB 1.051 32.601 31.700 -0.250 0.000 0.923 105 K N 0.856 121.188 120.400 -0.114 0.000 2.918 105 K HA 0.231 4.557 4.320 0.010 0.000 0.318 105 K C 0.315 176.875 176.600 -0.066 0.000 0.995 105 K CA -0.563 55.676 56.287 -0.080 0.000 1.187 105 K CB 0.205 32.670 32.500 -0.060 0.000 1.413 105 K HN 0.434 nan 8.250 nan 0.000 0.556 106 E N 0.027 120.197 120.200 -0.049 0.000 2.167 106 E HA 0.223 4.579 4.350 0.010 0.000 0.284 106 E C -0.049 176.529 176.600 -0.037 0.000 1.016 106 E CA -0.064 56.313 56.400 -0.038 0.000 0.817 106 E CB 1.092 30.774 29.700 -0.030 0.000 1.080 106 E HN 0.795 nan 8.360 nan 0.000 0.397 107 G N 3.380 112.159 108.800 -0.034 0.000 2.132 107 G HA2 -0.270 3.696 3.960 0.010 0.000 0.234 107 G HA3 -0.270 3.696 3.960 0.010 0.000 0.234 107 G C -0.135 174.735 174.900 -0.049 0.000 0.989 107 G CA -0.292 44.787 45.100 -0.036 0.000 0.676 107 G HN 0.528 nan 8.290 nan 0.000 0.522 108 E N -0.796 119.373 120.200 -0.052 0.000 2.187 108 E HA 0.522 4.878 4.350 0.010 0.000 0.268 108 E C 1.082 177.661 176.600 -0.034 0.000 0.896 108 E CA -0.954 55.410 56.400 -0.061 0.000 0.766 108 E CB 1.238 30.889 29.700 -0.081 0.000 1.142 108 E HN 0.289 nan 8.360 nan 0.000 0.408 109 R N 1.673 122.150 120.500 -0.038 0.000 2.075 109 R HA 0.071 4.418 4.340 0.010 0.000 0.220 109 R C 0.248 176.476 176.300 -0.119 0.000 1.118 109 R CA 0.836 56.850 56.100 -0.143 0.000 0.986 109 R CB 0.123 30.234 30.300 -0.314 0.000 0.884 109 R HN 0.447 nan 8.270 nan 0.000 0.439 110 Y N -0.408 119.942 120.300 0.083 0.000 2.403 110 Y HA 0.259 4.815 4.550 0.010 0.000 0.323 110 Y C 0.173 176.239 175.900 0.277 0.000 1.226 110 Y CA -1.175 57.076 58.100 0.252 0.000 1.235 110 Y CB 0.652 39.320 38.460 0.348 0.000 1.248 110 Y HN -0.183 nan 8.280 nan 0.000 0.489 111 F N 1.228 121.459 119.950 0.467 0.000 2.471 111 F HA 0.435 4.968 4.527 0.010 0.000 0.353 111 F C 0.504 176.503 175.800 0.332 0.000 1.113 111 F CA -0.081 58.115 58.000 0.326 0.000 1.262 111 F CB 0.535 39.704 39.000 0.282 0.000 1.146 111 F HN 0.479 nan 8.300 nan 0.000 0.578 112 A N 3.723 126.767 122.820 0.374 0.000 2.356 112 A HA 0.657 4.984 4.320 0.010 0.000 0.323 112 A C -1.330 176.395 177.584 0.235 0.000 1.119 112 A CA -0.826 51.413 52.037 0.337 0.000 0.790 112 A CB 1.210 20.395 19.000 0.308 0.000 1.273 112 A HN 0.710 nan 8.150 nan 0.000 0.452 113 L N 1.627 122.940 121.223 0.151 0.000 2.410 113 L HA 0.329 4.675 4.340 0.010 0.000 0.273 113 L C 0.618 177.521 176.870 0.055 0.000 1.152 113 L CA 0.264 55.147 54.840 0.070 0.000 0.855 113 L CB 0.593 42.647 42.059 -0.007 0.000 1.129 113 L HN 0.828 nan 8.230 nan 0.000 0.463 114 L N 3.376 124.619 121.223 0.033 0.000 2.416 114 L HA 0.315 4.661 4.340 0.010 0.000 0.188 114 L C 0.483 177.347 176.870 -0.009 0.000 1.145 114 L CA 0.106 54.960 54.840 0.024 0.000 0.826 114 L CB 0.088 42.164 42.059 0.030 0.000 1.064 114 L HN 0.639 nan 8.230 nan 0.000 0.490 115 K N -0.005 120.358 120.400 -0.061 0.000 2.259 115 K HA 0.445 4.771 4.320 0.010 0.000 0.252 115 K C -1.444 175.051 176.600 -0.174 0.000 0.936 115 K CA -0.709 55.521 56.287 -0.095 0.000 0.810 115 K CB 2.097 34.534 32.500 -0.105 0.000 1.143 115 K HN -0.091 nan 8.250 nan 0.000 0.427 116 V N 4.581 124.348 119.914 -0.245 0.000 2.364 116 V HA 0.125 4.251 4.120 0.010 0.000 0.272 116 V C 0.244 176.163 176.094 -0.292 0.000 1.036 116 V CA -0.531 61.541 62.300 -0.380 0.000 0.880 116 V CB 0.980 32.308 31.823 -0.826 0.000 0.991 116 V HN 0.815 nan 8.190 nan 0.000 0.460 117 N N 2.872 121.435 118.700 -0.229 0.000 2.319 117 N HA 0.113 4.859 4.740 0.010 0.000 0.189 117 N C 0.333 175.765 175.510 -0.131 0.000 1.042 117 N CA 0.659 53.615 53.050 -0.157 0.000 0.879 117 N CB 0.371 38.774 38.487 -0.140 0.000 1.052 117 N HN 0.721 nan 8.380 nan 0.000 0.446 118 E N 0.215 120.332 120.200 -0.139 0.000 2.224 118 E HA 0.421 4.778 4.350 0.010 0.000 0.265 118 E C -1.368 175.119 176.600 -0.189 0.000 0.878 118 E CA -0.508 55.818 56.400 -0.124 0.000 0.759 118 E CB 2.795 32.456 29.700 -0.065 0.000 1.164 118 E HN -0.174 nan 8.360 nan 0.000 0.414 119 V N 4.315 124.134 119.914 -0.158 0.000 2.384 119 V HA 0.169 4.295 4.120 0.010 0.000 0.287 119 V C 0.202 176.216 176.094 -0.133 0.000 1.020 119 V CA -0.859 61.348 62.300 -0.155 0.000 0.850 119 V CB 1.125 32.895 31.823 -0.089 0.000 0.987 119 V HN 0.793 nan 8.190 nan 0.000 0.436 120 N N 4.457 123.027 118.700 -0.217 0.000 2.735 120 N HA -0.246 4.500 4.740 0.010 0.000 0.248 120 N C -0.012 175.408 175.510 -0.149 0.000 1.083 120 N CA 0.901 53.843 53.050 -0.179 0.000 0.703 120 N CB -1.069 37.472 38.487 0.090 0.000 1.005 120 N HN 0.826 nan 8.380 nan 0.000 0.550 121 F N -1.827 118.076 119.950 -0.079 0.000 3.039 121 F HA -0.254 4.279 4.527 0.011 0.000 0.287 121 F C 0.625 176.348 175.800 -0.128 0.000 0.956 121 F CA 1.188 59.136 58.000 -0.088 0.000 0.971 121 F CB -1.183 37.772 39.000 -0.074 0.000 0.943 121 F HN 0.295 nan 8.300 nan 0.000 0.766 122 D N -0.366 120.016 120.400 -0.031 0.000 2.654 122 D HA 0.304 4.951 4.640 0.010 0.000 0.231 122 D C -0.541 175.743 176.300 -0.026 0.000 1.239 122 D CA -0.829 53.141 54.000 -0.050 0.000 0.790 122 D CB 1.512 42.222 40.800 -0.149 0.000 1.480 122 D HN -0.117 nan 8.370 nan 0.000 0.442 123 K N 1.653 122.052 120.400 -0.002 0.000 2.436 123 K HA 0.241 4.567 4.320 0.010 0.000 0.275 123 K C -2.152 174.469 176.600 0.035 0.000 0.999 123 K CA -0.840 55.453 56.287 0.011 0.000 0.980 123 K CB 0.272 32.786 32.500 0.025 0.000 0.919 123 K HN 0.084 nan 8.250 nan 0.000 0.484 124 P HA -0.002 nan 4.420 nan 0.000 0.244 124 P C -0.765 176.615 177.300 0.133 0.000 1.723 124 P CA 0.526 63.693 63.100 0.113 0.000 1.110 124 P CB 0.082 31.892 31.700 0.183 0.000 1.972 125 E N 0.699 120.958 120.200 0.098 0.000 2.948 125 E HA 0.126 4.482 4.350 0.010 0.000 0.186 125 E C -0.415 176.230 176.600 0.075 0.000 0.951 125 E CA -0.098 56.349 56.400 0.079 0.000 1.308 125 E CB 0.377 30.114 29.700 0.061 0.000 1.037 125 E HN 0.176 nan 8.360 nan 0.000 0.469 130 K N 2.545 122.904 120.400 -0.069 0.000 2.382 130 K HA 0.276 4.603 4.320 0.010 0.000 0.275 130 K C -0.144 176.407 176.600 -0.081 0.000 1.009 130 K CA 0.192 56.447 56.287 -0.053 0.000 0.970 130 K CB 0.630 33.106 32.500 -0.040 0.000 0.934 130 K HN 0.273 nan 8.250 nan 0.000 0.479 131 I N -0.359 120.178 120.570 -0.055 0.000 2.783 131 I HA 0.061 4.237 4.170 0.010 0.000 0.312 131 I C 1.241 177.267 176.117 -0.151 0.000 0.988 131 I CA -0.825 60.416 61.300 -0.099 0.000 1.182 131 I CB 0.629 38.621 38.000 -0.014 0.000 1.368 131 I HN 0.471 nan 8.210 nan 0.000 0.511 132 L N 1.881 122.912 121.223 -0.320 0.000 2.187 132 L HA -0.158 4.189 4.340 0.010 0.000 0.213 132 L C 2.116 178.820 176.870 -0.276 0.000 1.100 132 L CA 2.060 56.691 54.840 -0.349 0.000 0.765 132 L CB -0.680 41.090 42.059 -0.481 0.000 0.904 132 L HN 0.724 nan 8.230 nan 0.000 0.437 133 F N 0.691 120.621 119.950 -0.032 0.000 2.365 133 F HA -0.154 4.380 4.527 0.012 0.000 0.300 133 F C 2.300 178.088 175.800 -0.021 0.000 1.090 133 F CA 1.108 59.093 58.000 -0.025 0.000 1.408 133 F CB -0.302 38.685 39.000 -0.021 0.000 1.060 133 F HN 0.366 nan 8.300 nan 0.000 0.534 134 E N -0.825 119.444 120.200 0.115 0.000 2.583 134 E HA 0.110 4.467 4.350 0.010 0.000 0.213 134 E C -0.384 176.226 176.600 0.017 0.000 0.989 134 E CA -0.274 56.164 56.400 0.063 0.000 0.991 134 E CB -0.650 29.085 29.700 0.058 0.000 1.040 134 E HN 0.324 nan 8.360 nan 0.000 0.481 135 N N 1.999 120.693 118.700 -0.010 0.000 2.452 135 N HA 0.127 4.873 4.740 0.010 0.000 0.266 135 N C -0.535 174.968 175.510 -0.012 0.000 1.175 135 N CA -0.217 52.818 53.050 -0.025 0.000 0.945 135 N CB 0.770 39.224 38.487 -0.056 0.000 1.063 135 N HN 0.126 nan 8.380 nan 0.000 0.472 136 L N 1.988 123.206 121.223 -0.008 0.000 2.462 136 L HA 0.072 4.418 4.340 0.010 0.000 0.272 136 L C 1.053 177.920 176.870 -0.004 0.000 1.166 136 L CA 0.267 55.105 54.840 -0.004 0.000 0.880 136 L CB 0.382 42.439 42.059 -0.003 0.000 1.142 136 L HN 0.480 nan 8.230 nan 0.000 0.473 137 T N 3.873 118.426 114.554 -0.001 0.000 3.060 137 T HA 0.394 4.750 4.350 0.010 0.000 0.367 137 T C -1.194 173.503 174.700 -0.005 0.000 1.229 137 T CA -1.328 60.774 62.100 0.004 0.000 1.104 137 T CB 0.718 69.592 68.868 0.010 0.000 1.083 137 T HN 0.492 nan 8.240 nan 0.000 0.524 138 P HA 0.332 nan 4.420 nan 0.000 0.212 138 P C -0.104 177.170 177.300 -0.044 0.000 1.171 138 P CA 0.287 63.375 63.100 -0.019 0.000 0.892 138 P CB 0.605 32.299 31.700 -0.010 0.000 0.769 139 L N -2.620 118.588 121.223 -0.026 0.000 2.479 139 L HA 0.359 4.705 4.340 0.010 0.000 0.255 139 L C 0.944 177.841 176.870 0.046 0.000 1.026 139 L CA -0.751 54.053 54.840 -0.061 0.000 0.842 139 L CB 2.086 44.124 42.059 -0.035 0.000 1.444 139 L HN -0.083 nan 8.230 nan 0.000 0.409 140 H N -0.074 118.983 119.070 -0.022 0.000 2.553 140 H HA 0.299 4.861 4.556 0.010 0.000 0.265 140 H C 0.279 175.593 175.328 -0.023 0.000 0.964 140 H CA 0.161 56.193 56.048 -0.028 0.000 1.156 140 H CB 0.651 30.395 29.762 -0.030 0.000 1.411 140 H HN 0.497 nan 8.280 nan 0.000 0.558 141 A N 0.999 123.872 122.820 0.088 0.000 2.394 141 A HA 0.284 4.610 4.320 0.010 0.000 0.333 141 A C 0.120 177.721 177.584 0.028 0.000 1.397 141 A CA -0.534 51.532 52.037 0.048 0.000 0.884 141 A CB 0.158 19.180 19.000 0.037 0.000 1.147 141 A HN 0.369 nan 8.150 nan 0.000 0.505 142 N N -0.083 118.630 118.700 0.021 0.000 1.921 142 N HA 0.039 4.785 4.740 0.010 0.000 0.237 142 N C -0.453 175.058 175.510 0.002 0.000 1.352 142 N CA 0.757 53.814 53.050 0.011 0.000 0.805 142 N CB 0.791 39.284 38.487 0.009 0.000 1.159 142 N HN 0.652 nan 8.380 nan 0.000 0.473 143 S N 0.334 116.031 115.700 -0.005 0.000 2.549 143 S HA 0.765 5.241 4.470 0.010 0.000 0.280 143 S C -0.780 173.800 174.600 -0.034 0.000 1.109 143 S CA -0.783 57.403 58.200 -0.024 0.000 0.905 143 S CB 3.241 66.418 63.200 -0.039 0.000 1.081 143 S HN 0.211 nan 8.310 nan 0.000 0.477 144 R N 1.221 121.693 120.500 -0.047 0.000 2.628 144 R HA 0.617 4.963 4.340 0.010 0.000 0.288 144 R C -1.925 174.320 176.300 -0.093 0.000 0.980 144 R CA -0.715 55.357 56.100 -0.046 0.000 0.891 144 R CB 0.838 31.133 30.300 -0.009 0.000 1.188 144 R HN 0.783 nan 8.270 nan 0.000 0.450 145 L N 4.528 125.690 121.223 -0.102 0.000 2.352 145 L HA 0.507 4.854 4.340 0.010 0.000 0.272 145 L C 0.209 177.132 176.870 0.090 0.000 1.109 145 L CA -0.753 54.008 54.840 -0.131 0.000 0.952 145 L CB 0.590 42.554 42.059 -0.158 0.000 1.314 145 L HN 0.477 nan 8.230 nan 0.000 0.427 146 R N 2.959 123.560 120.500 0.167 0.000 2.442 146 R HA 0.501 4.847 4.340 0.010 0.000 0.291 146 R C -0.476 175.911 176.300 0.145 0.000 1.069 146 R CA 0.660 56.838 56.100 0.131 0.000 1.022 146 R CB 0.539 30.894 30.300 0.092 0.000 0.976 146 R HN 0.449 nan 8.270 nan 0.000 0.443 153 S N -0.386 115.324 115.700 0.018 0.000 2.669 153 S HA 0.562 5.038 4.470 0.010 0.000 0.270 153 S C 2.036 176.641 174.600 0.009 0.000 1.225 153 S CA 0.613 58.818 58.200 0.009 0.000 0.991 153 S CB 0.869 64.071 63.200 0.003 0.000 0.987 153 S HN 0.773 nan 8.310 nan 0.000 0.552 154 T N -0.134 114.422 114.554 0.003 0.000 3.085 154 T HA 0.062 4.418 4.350 0.010 0.000 0.263 154 T C 1.296 175.997 174.700 0.001 0.000 1.127 154 T CA 0.942 63.046 62.100 0.006 0.000 1.103 154 T CB -0.262 68.610 68.868 0.006 0.000 0.921 154 T HN 0.630 nan 8.240 nan 0.000 0.510 155 E N 1.459 121.656 120.200 -0.006 0.000 2.347 155 E HA -0.053 4.303 4.350 0.010 0.000 0.196 155 E C 1.592 178.197 176.600 0.008 0.000 1.008 155 E CA 0.530 56.923 56.400 -0.011 0.000 0.852 155 E CB -0.221 29.464 29.700 -0.024 0.000 0.783 155 E HN 0.450 nan 8.360 nan 0.000 0.505 156 D N -0.571 119.840 120.400 0.018 0.000 2.358 156 D HA -0.003 4.643 4.640 0.010 0.000 0.224 156 D C 0.694 177.010 176.300 0.028 0.000 1.123 156 D CA 0.026 54.044 54.000 0.030 0.000 0.833 156 D CB 0.418 41.240 40.800 0.037 0.000 0.946 156 D HN 0.200 nan 8.370 nan 0.000 0.505 157 L N -0.375 120.863 121.223 0.025 0.000 2.463 157 L HA 0.069 4.416 4.340 0.010 0.000 0.219 157 L C 2.083 178.977 176.870 0.040 0.000 1.088 157 L CA 0.996 55.854 54.840 0.030 0.000 0.849 157 L CB 0.252 42.329 42.059 0.030 0.000 1.012 157 L HN -0.105 nan 8.230 nan 0.000 0.468 158 T N -1.166 113.410 114.554 0.036 0.000 3.169 158 T HA 0.235 4.592 4.350 0.010 0.000 0.250 158 T C 1.351 176.076 174.700 0.042 0.000 1.111 158 T CA 0.765 62.890 62.100 0.042 0.000 1.010 158 T CB 0.244 69.129 68.868 0.028 0.000 0.984 158 T HN 0.282 nan 8.240 nan 0.000 0.537 159 A N 0.679 123.523 122.820 0.041 0.000 2.140 159 A HA 0.413 4.740 4.320 0.010 0.000 0.199 159 A C 2.018 179.629 177.584 0.045 0.000 1.416 159 A CA -0.121 51.942 52.037 0.044 0.000 1.018 159 A CB 0.020 19.047 19.000 0.044 0.000 1.117 159 A HN 0.224 nan 8.150 nan 0.000 0.480 160 R N 0.109 120.634 120.500 0.042 0.000 2.073 160 R HA -0.034 4.312 4.340 0.010 0.000 0.229 160 R C 1.734 178.063 176.300 0.048 0.000 1.120 160 R CA 1.841 57.965 56.100 0.039 0.000 0.967 160 R CB -0.433 29.885 30.300 0.030 0.000 0.862 160 R HN 0.250 nan 8.270 nan 0.000 0.436 161 V N 0.844 120.792 119.914 0.057 0.000 2.392 161 V HA -0.239 3.887 4.120 0.010 0.000 0.249 161 V C 2.066 178.220 176.094 0.100 0.000 1.059 161 V CA 1.403 63.755 62.300 0.087 0.000 1.051 161 V CB -0.510 31.372 31.823 0.098 0.000 0.658 161 V HN 0.210 nan 8.190 nan 0.000 0.455 162 L N 0.428 121.694 121.223 0.072 0.000 2.012 162 L HA -0.213 4.134 4.340 0.010 0.000 0.210 162 L C 1.822 178.717 176.870 0.042 0.000 1.073 162 L CA 2.060 56.933 54.840 0.056 0.000 0.748 162 L CB -0.921 41.167 42.059 0.049 0.000 0.891 162 L HN 0.347 nan 8.230 nan 0.000 0.431 163 D N -1.503 118.923 120.400 0.042 0.000 2.358 163 D HA -0.001 4.645 4.640 0.010 0.000 0.241 163 D C 1.700 178.016 176.300 0.027 0.000 1.094 163 D CA 0.539 54.558 54.000 0.031 0.000 0.907 163 D CB 0.123 40.944 40.800 0.035 0.000 0.893 163 D HN 0.280 nan 8.370 nan 0.000 0.528 164 L N -1.122 120.130 121.223 0.047 0.000 2.758 164 L HA 0.323 4.669 4.340 0.010 0.000 0.234 164 L C 2.040 178.952 176.870 0.070 0.000 1.049 164 L CA 0.235 55.115 54.840 0.067 0.000 0.908 164 L CB 0.051 42.176 42.059 0.110 0.000 1.362 164 L HN -0.007 nan 8.230 nan 0.000 0.499 165 A N -0.048 122.818 122.820 0.078 0.000 1.861 165 A HA 0.094 4.420 4.320 0.010 0.000 0.212 165 A C 1.048 178.536 177.584 -0.161 0.000 1.199 165 A CA 1.239 53.207 52.037 -0.115 0.000 0.613 165 A CB -0.055 18.938 19.000 -0.013 0.000 0.846 165 A HN 0.342 nan 8.150 nan 0.000 0.446 166 S N -0.379 115.282 115.700 -0.064 0.000 2.423 166 S HA 0.468 4.945 4.470 0.010 0.000 0.213 166 S C -3.254 171.337 174.600 -0.016 0.000 1.131 166 S CA -1.341 56.829 58.200 -0.050 0.000 1.155 166 S CB 1.322 64.507 63.200 -0.025 0.000 1.202 166 S HN 0.171 nan 8.310 nan 0.000 0.441 167 P HA 0.231 nan 4.420 nan 0.000 0.268 167 P C -0.558 176.745 177.300 0.005 0.000 1.208 167 P CA -0.353 62.744 63.100 -0.005 0.000 0.777 167 P CB 0.486 32.178 31.700 -0.014 0.000 0.875 168 I N 1.710 122.285 120.570 0.009 0.000 2.328 168 I HA 0.282 4.458 4.170 0.010 0.000 0.287 168 I C 1.202 177.309 176.117 -0.018 0.000 1.012 168 I CA -0.210 61.090 61.300 0.001 0.000 1.195 168 I CB 0.482 38.487 38.000 0.010 0.000 1.350 168 I HN 0.356 nan 8.210 nan 0.000 0.464 169 G N 5.555 114.340 108.800 -0.026 0.000 2.476 169 G HA2 0.340 4.306 3.960 0.010 0.000 0.286 169 G HA3 0.340 4.306 3.960 0.010 0.000 0.286 169 G C -0.021 174.828 174.900 -0.085 0.000 1.177 169 G CA -0.683 44.395 45.100 -0.036 0.000 0.870 169 G HN 0.602 nan 8.290 nan 0.000 0.528 170 R N 0.522 120.971 120.500 -0.085 0.000 2.288 170 R HA 0.422 4.768 4.340 0.010 0.000 0.330 170 R C 0.848 177.075 176.300 -0.122 0.000 1.069 170 R CA 0.944 56.980 56.100 -0.108 0.000 0.941 170 R CB -0.129 30.110 30.300 -0.101 0.000 0.998 170 R HN 1.154 nan 8.270 nan 0.000 0.452 171 G N 3.284 111.982 108.800 -0.170 0.000 2.303 171 G HA2 -0.261 3.705 3.960 0.010 0.000 0.260 171 G HA3 -0.261 3.705 3.960 0.010 0.000 0.260 171 G C -0.461 174.107 174.900 -0.553 0.000 1.106 171 G CA -0.015 44.943 45.100 -0.236 0.000 0.900 171 G HN 0.609 nan 8.290 nan 0.000 0.495 172 Q N -0.672 118.798 119.800 -0.550 0.000 2.365 172 Q HA 0.581 4.927 4.340 0.010 0.000 0.269 172 Q C 0.156 175.899 176.000 -0.429 0.000 1.061 172 Q CA -1.112 54.199 55.803 -0.820 0.000 0.816 172 Q CB 1.260 29.798 28.738 -0.334 0.000 1.325 172 Q HN 0.345 nan 8.270 nan 0.000 0.446 173 R N 1.695 121.996 120.500 -0.332 0.000 2.210 173 R HA 0.418 4.764 4.340 0.010 0.000 0.338 173 R C -0.647 175.627 176.300 -0.043 0.000 1.062 173 R CA 0.104 56.054 56.100 -0.251 0.000 0.902 173 R CB 0.542 30.638 30.300 -0.340 0.000 1.050 173 R HN 0.702 nan 8.270 nan 0.000 0.461 174 G N 3.418 112.267 108.800 0.082 0.000 2.452 174 G HA2 0.502 4.468 3.960 0.010 0.000 0.324 174 G HA3 0.502 4.468 3.960 0.010 0.000 0.324 174 G C -1.762 173.356 174.900 0.364 0.000 1.214 174 G CA -0.553 44.661 45.100 0.191 0.000 0.947 174 G HN 0.448 nan 8.290 nan 0.000 0.478 175 L N 3.006 124.390 121.223 0.268 0.000 2.372 175 L HA 0.541 4.887 4.340 0.010 0.000 0.274 175 L C -0.822 176.078 176.870 0.050 0.000 0.988 175 L CA -0.788 54.156 54.840 0.175 0.000 0.833 175 L CB 1.542 43.729 42.059 0.213 0.000 1.236 175 L HN 0.327 nan 8.230 nan 0.000 0.410 176 I N 6.283 126.847 120.570 -0.011 0.000 2.315 176 I HA 0.331 4.507 4.170 0.010 0.000 0.291 176 I C -0.264 175.775 176.117 -0.129 0.000 1.006 176 I CA -0.576 60.693 61.300 -0.052 0.000 1.265 176 I CB 1.404 39.387 38.000 -0.029 0.000 1.387 176 I HN 0.217 nan 8.210 nan 0.000 0.475 177 V N 5.791 125.580 119.914 -0.208 0.000 2.347 177 V HA 0.788 4.914 4.120 0.010 0.000 0.280 177 V C 0.325 176.286 176.094 -0.222 0.000 1.021 177 V CA -0.503 61.602 62.300 -0.326 0.000 0.847 177 V CB 1.187 32.647 31.823 -0.605 0.000 0.990 177 V HN 0.897 nan 8.190 nan 0.000 0.444 178 A N 7.418 130.121 122.820 -0.195 0.000 2.459 178 A HA 0.926 5.253 4.320 0.010 0.000 0.296 178 A C -3.040 174.475 177.584 -0.114 0.000 1.039 178 A CA -1.486 50.481 52.037 -0.117 0.000 0.698 178 A CB 2.213 21.169 19.000 -0.073 0.000 1.261 178 A HN 0.566 nan 8.150 nan 0.000 0.405 179 P HA 0.456 nan 4.420 nan 0.000 0.278 179 P C -2.784 174.489 177.300 -0.046 0.000 1.258 179 P CA -1.665 61.395 63.100 -0.066 0.000 0.811 179 P CB -0.319 31.352 31.700 -0.048 0.000 1.063 180 P HA -0.009 nan 4.420 nan 0.000 0.262 180 P C -0.401 176.890 177.300 -0.016 0.000 1.182 180 P CA 0.659 63.742 63.100 -0.030 0.000 0.761 180 P CB -0.169 31.513 31.700 -0.030 0.000 0.795 181 K N 1.533 121.930 120.400 -0.005 0.000 3.939 181 K HA -0.138 4.188 4.320 0.010 0.000 0.281 181 K C 0.225 176.840 176.600 0.025 0.000 0.981 181 K CA 0.594 56.890 56.287 0.015 0.000 0.833 181 K CB -1.834 30.674 32.500 0.012 0.000 1.501 181 K HN 0.593 nan 8.250 nan 0.000 0.445 182 A N 0.527 123.366 122.820 0.032 0.000 2.551 182 A HA 0.516 4.842 4.320 0.010 0.000 0.252 182 A C 1.015 178.650 177.584 0.085 0.000 1.199 182 A CA 0.762 52.825 52.037 0.042 0.000 0.972 182 A CB 0.814 19.822 19.000 0.013 0.000 1.153 182 A HN 1.180 nan 8.150 nan 0.000 0.559 183 G N 0.691 109.547 108.800 0.094 0.000 2.325 183 G HA2 -0.234 3.732 3.960 0.010 0.000 0.248 183 G HA3 -0.234 3.732 3.960 0.010 0.000 0.248 183 G C 0.560 175.490 174.900 0.050 0.000 1.108 183 G CA 0.692 45.855 45.100 0.104 0.000 0.881 183 G HN 0.622 nan 8.290 nan 0.000 0.494 184 K N -0.970 119.444 120.400 0.023 0.000 2.168 184 K HA 0.065 4.391 4.320 0.010 0.000 0.201 184 K C 2.464 179.063 176.600 -0.002 0.000 1.049 184 K CA 1.373 57.662 56.287 0.004 0.000 0.974 184 K CB -0.071 32.421 32.500 -0.015 0.000 0.792 184 K HN 0.243 nan 8.250 nan 0.000 0.463 185 T N 1.574 116.124 114.554 -0.006 0.000 2.746 185 T HA -0.085 4.271 4.350 0.010 0.000 0.267 185 T C 1.767 176.460 174.700 -0.012 0.000 1.039 185 T CA 1.347 63.441 62.100 -0.009 0.000 1.142 185 T CB -0.039 68.823 68.868 -0.011 0.000 0.866 185 T HN 0.211 nan 8.240 nan 0.000 0.444 186 M N 0.222 119.810 119.600 -0.021 0.000 2.492 186 M HA 0.172 4.659 4.480 0.010 0.000 0.262 186 M C 2.146 178.434 176.300 -0.020 0.000 1.090 186 M CA 0.584 55.864 55.300 -0.033 0.000 1.110 186 M CB -0.318 32.240 32.600 -0.070 0.000 1.407 186 M HN 0.208 nan 8.290 nan 0.000 0.470 187 L N 0.576 121.797 121.223 -0.004 0.000 2.056 187 L HA -0.189 4.158 4.340 0.010 0.000 0.207 187 L C 2.063 178.941 176.870 0.013 0.000 1.078 187 L CA 1.322 56.169 54.840 0.010 0.000 0.749 187 L CB -0.112 41.960 42.059 0.021 0.000 0.901 187 L HN 0.238 nan 8.230 nan 0.000 0.433 188 L N -0.903 120.326 121.223 0.010 0.000 2.141 188 L HA -0.221 4.126 4.340 0.010 0.000 0.209 188 L C 2.522 179.400 176.870 0.014 0.000 1.094 188 L CA 1.189 56.038 54.840 0.015 0.000 0.763 188 L CB -0.510 41.556 42.059 0.013 0.000 0.908 188 L HN 0.340 nan 8.230 nan 0.000 0.437 189 Q N -0.658 119.144 119.800 0.003 0.000 2.297 189 Q HA -0.135 4.211 4.340 0.010 0.000 0.204 189 Q C 1.907 177.907 176.000 -0.000 0.000 0.962 189 Q CA 0.789 56.590 55.803 -0.002 0.000 0.879 189 Q CB -0.080 28.649 28.738 -0.016 0.000 0.947 189 Q HN 0.441 nan 8.270 nan 0.000 0.462 190 N N 0.360 119.062 118.700 0.003 0.000 2.395 190 N HA -0.035 4.711 4.740 0.010 0.000 0.175 190 N C 1.572 177.098 175.510 0.028 0.000 1.029 190 N CA 0.492 53.548 53.050 0.010 0.000 0.897 190 N CB 0.355 38.846 38.487 0.007 0.000 0.991 190 N HN 0.196 nan 8.380 nan 0.000 0.441 191 I N 1.359 121.948 120.570 0.032 0.000 2.202 191 I HA -0.166 4.010 4.170 0.010 0.000 0.242 191 I C 2.431 178.578 176.117 0.049 0.000 1.091 191 I CA 0.797 62.123 61.300 0.044 0.000 1.368 191 I CB -1.230 36.796 38.000 0.042 0.000 1.058 191 I HN 0.021 nan 8.210 nan 0.000 0.410 192 A N 0.257 123.100 122.820 0.040 0.000 1.978 192 A HA -0.284 4.043 4.320 0.010 0.000 0.220 192 A C 2.263 179.874 177.584 0.045 0.000 1.170 192 A CA 2.022 54.083 52.037 0.041 0.000 0.636 192 A CB -0.585 18.432 19.000 0.028 0.000 0.810 192 A HN 0.447 nan 8.150 nan 0.000 0.448 193 Q N -0.508 119.316 119.800 0.040 0.000 2.049 193 Q HA -0.012 4.335 4.340 0.010 0.000 0.198 193 Q C 2.091 178.149 176.000 0.096 0.000 0.971 193 Q CA 1.840 57.674 55.803 0.051 0.000 0.833 193 Q CB -0.414 28.336 28.738 0.020 0.000 0.896 193 Q HN 0.456 nan 8.270 nan 0.000 0.434 194 S N -0.712 115.036 115.700 0.080 0.000 2.660 194 S HA 0.124 4.600 4.470 0.010 0.000 0.223 194 S C 0.995 175.634 174.600 0.064 0.000 0.963 194 S CA 0.165 58.411 58.200 0.076 0.000 0.932 194 S CB -0.050 63.189 63.200 0.064 0.000 0.775 194 S HN 0.356 nan 8.310 nan 0.000 0.531 195 I N 0.021 120.642 120.570 0.085 0.000 3.718 195 I HA 0.279 4.455 4.170 0.010 0.000 0.297 195 I C 2.312 178.483 176.117 0.090 0.000 1.220 195 I CA 0.660 62.039 61.300 0.131 0.000 1.381 195 I CB -1.228 36.849 38.000 0.130 0.000 1.238 195 I HN 0.238 nan 8.210 nan 0.000 0.448 196 A N -0.050 122.816 122.820 0.078 0.000 1.898 196 A HA -0.194 4.132 4.320 0.010 0.000 0.214 196 A C 1.869 179.506 177.584 0.089 0.000 1.183 196 A CA 0.931 53.012 52.037 0.073 0.000 0.622 196 A CB -0.818 18.222 19.000 0.067 0.000 0.824 196 A HN 0.400 nan 8.150 nan 0.000 0.444 197 Y N 0.317 120.587 120.300 -0.051 0.000 2.471 197 Y HA 0.208 4.764 4.550 0.010 0.000 0.321 197 Y C 1.282 177.107 175.900 -0.124 0.000 1.195 197 Y CA 0.209 58.268 58.100 -0.069 0.000 1.272 197 Y CB -0.271 38.158 38.460 -0.051 0.000 1.097 197 Y HN 0.390 nan 8.280 nan 0.000 0.507 198 N N -1.497 117.048 118.700 -0.258 0.000 2.182 198 N HA -0.016 4.730 4.740 0.010 0.000 0.262 198 N C -0.911 174.194 175.510 -0.676 0.000 1.063 198 N CA 0.380 53.101 53.050 -0.548 0.000 0.787 198 N CB 0.664 38.765 38.487 -0.642 0.000 1.699 198 N HN 0.230 nan 8.380 nan 0.000 0.616 199 H N 0.962 120.014 119.070 -0.031 0.000 2.448 199 H HA 0.359 4.921 4.556 0.010 0.000 0.237 199 H C -2.377 172.944 175.328 -0.011 0.000 1.391 199 H CA -1.145 54.890 56.048 -0.023 0.000 1.477 199 H CB 1.568 31.319 29.762 -0.017 0.000 1.520 199 H HN 0.163 nan 8.280 nan 0.000 0.502 200 P HA 0.106 nan 4.420 nan 0.000 0.214 200 P C 0.269 177.584 177.300 0.025 0.000 1.807 200 P CA 0.111 63.232 63.100 0.035 0.000 0.921 200 P CB 0.142 31.851 31.700 0.015 0.000 1.835 201 D N -1.527 118.896 120.400 0.038 0.000 2.212 201 D HA -0.020 4.627 4.640 0.010 0.000 0.311 201 D C 0.239 176.544 176.300 0.008 0.000 1.091 201 D CA 0.175 54.185 54.000 0.015 0.000 0.910 201 D CB -0.445 40.367 40.800 0.020 0.000 1.707 201 D HN 0.210 nan 8.370 nan 0.000 0.522 202 C N 2.429 121.741 119.300 0.020 0.000 2.499 202 C HA 0.650 5.116 4.460 0.010 0.000 0.386 202 C C 0.863 175.862 174.990 0.014 0.000 1.293 202 C CA -1.232 57.791 59.018 0.008 0.000 1.884 202 C CB 0.165 27.902 27.740 -0.005 0.000 2.509 202 C HN 0.051 nan 8.230 nan 0.000 0.566 203 V N 5.125 125.045 119.914 0.011 0.000 2.434 203 V HA 0.020 4.146 4.120 0.010 0.000 0.281 203 V C 0.396 176.508 176.094 0.030 0.000 1.005 203 V CA 0.421 62.732 62.300 0.019 0.000 1.089 203 V CB -0.052 31.789 31.823 0.030 0.000 0.978 203 V HN 0.804 nan 8.190 nan 0.000 0.474 204 L N 7.808 129.052 121.223 0.034 0.000 2.265 204 L HA 0.531 4.877 4.340 0.010 0.000 0.288 204 L C -0.049 176.853 176.870 0.053 0.000 1.058 204 L CA 0.429 55.295 54.840 0.043 0.000 0.809 204 L CB 0.939 43.023 42.059 0.043 0.000 1.179 204 L HN 0.595 nan 8.230 nan 0.000 0.429 205 M N 5.756 125.395 119.600 0.064 0.000 2.190 205 M HA 0.412 4.898 4.480 0.010 0.000 0.312 205 M C -1.145 175.209 176.300 0.089 0.000 0.990 205 M CA -0.723 54.628 55.300 0.085 0.000 0.927 205 M CB 1.907 34.571 32.600 0.106 0.000 1.571 205 M HN 0.196 nan 8.290 nan 0.000 0.427 206 V N 4.824 124.786 119.914 0.079 0.000 2.328 206 V HA 0.390 4.516 4.120 0.010 0.000 0.278 206 V C -0.672 175.471 176.094 0.082 0.000 1.021 206 V CA -0.648 61.696 62.300 0.073 0.000 0.838 206 V CB 1.456 33.308 31.823 0.049 0.000 0.999 206 V HN 0.631 nan 8.190 nan 0.000 0.447 207 L N 7.347 128.630 121.223 0.100 0.000 2.307 207 L HA 0.687 5.034 4.340 0.010 0.000 0.284 207 L C -0.737 176.165 176.870 0.054 0.000 1.023 207 L CA -0.025 54.876 54.840 0.101 0.000 0.810 207 L CB 1.390 43.547 42.059 0.163 0.000 1.231 207 L HN 0.535 nan 8.230 nan 0.000 0.423 208 L N 6.360 127.608 121.223 0.042 0.000 2.372 208 L HA 0.540 4.886 4.340 0.010 0.000 0.274 208 L C -0.862 176.022 176.870 0.023 0.000 0.988 208 L CA -0.625 54.227 54.840 0.019 0.000 0.833 208 L CB 1.705 43.778 42.059 0.023 0.000 1.236 208 L HN 0.384 nan 8.230 nan 0.000 0.410 209 I N 2.404 122.967 120.570 -0.012 0.000 2.336 209 I HA 0.219 4.396 4.170 0.010 0.000 0.292 209 I C 0.430 176.522 176.117 -0.041 0.000 0.991 209 I CA -0.008 61.285 61.300 -0.011 0.000 1.227 209 I CB 1.147 39.093 38.000 -0.090 0.000 1.366 209 I HN 0.707 nan 8.210 nan 0.000 0.466 210 D N 3.379 123.786 120.400 0.010 0.000 2.772 210 D HA -0.227 4.419 4.640 0.010 0.000 0.233 210 D C 0.227 176.566 176.300 0.064 0.000 1.143 210 D CA 0.973 54.951 54.000 -0.038 0.000 0.700 210 D CB -0.419 40.188 40.800 -0.322 0.000 1.076 210 D HN 0.702 nan 8.370 nan 0.000 0.430 211 E N -0.293 119.966 120.200 0.098 0.000 2.250 211 E HA 0.494 4.850 4.350 0.010 0.000 0.265 211 E C 0.229 176.937 176.600 0.180 0.000 1.033 211 E CA -0.612 55.845 56.400 0.095 0.000 0.888 211 E CB 0.778 30.511 29.700 0.054 0.000 1.151 211 E HN 0.182 nan 8.360 nan 0.000 0.412 212 R N 2.748 123.351 120.500 0.171 0.000 2.694 212 R HA 0.105 4.451 4.340 0.010 0.000 0.268 212 R C -1.687 174.710 176.300 0.161 0.000 1.061 212 R CA -1.118 55.130 56.100 0.247 0.000 1.133 212 R CB 0.067 30.449 30.300 0.137 0.000 1.020 212 R HN 0.482 nan 8.270 nan 0.000 0.475 213 P HA -0.172 nan 4.420 nan 0.000 0.219 213 P C 0.667 177.996 177.300 0.049 0.000 1.150 213 P CA 1.108 64.247 63.100 0.065 0.000 0.814 213 P CB 0.154 31.883 31.700 0.048 0.000 0.787 214 E N 0.117 120.355 120.200 0.062 0.000 2.216 214 E HA -0.140 4.216 4.350 0.010 0.000 0.192 214 E C 1.485 178.100 176.600 0.025 0.000 0.988 214 E CA 0.982 57.403 56.400 0.036 0.000 0.834 214 E CB -0.759 28.962 29.700 0.034 0.000 0.772 214 E HN 0.267 nan 8.360 nan 0.000 0.479 215 E N 0.984 121.204 120.200 0.034 0.000 2.158 215 E HA -0.058 4.298 4.350 0.010 0.000 0.191 215 E C 2.189 178.799 176.600 0.017 0.000 0.982 215 E CA 0.731 57.145 56.400 0.022 0.000 0.823 215 E CB 0.057 29.773 29.700 0.026 0.000 0.766 215 E HN 0.180 nan 8.360 nan 0.000 0.468 216 V N 1.805 121.732 119.914 0.022 0.000 2.453 216 V HA -0.194 3.932 4.120 0.010 0.000 0.247 216 V C 2.429 178.525 176.094 0.003 0.000 1.048 216 V CA 2.500 64.808 62.300 0.013 0.000 1.049 216 V CB -0.549 31.282 31.823 0.012 0.000 0.672 216 V HN 0.394 nan 8.190 nan 0.000 0.457 217 T N -1.993 112.562 114.554 0.002 0.000 2.821 217 T HA -0.191 4.165 4.350 0.010 0.000 0.267 217 T C 1.746 176.443 174.700 -0.006 0.000 1.046 217 T CA 1.618 63.715 62.100 -0.004 0.000 1.139 217 T CB -0.389 68.477 68.868 -0.004 0.000 0.871 217 T HN 0.555 nan 8.240 nan 0.000 0.454 218 E N 0.855 121.053 120.200 -0.003 0.000 2.072 218 E HA -0.031 4.325 4.350 0.010 0.000 0.191 218 E C 2.093 178.688 176.600 -0.008 0.000 0.985 218 E CA 0.904 57.299 56.400 -0.008 0.000 0.801 218 E CB -0.420 29.275 29.700 -0.008 0.000 0.750 218 E HN 0.438 nan 8.360 nan 0.000 0.452 219 M N 0.345 119.943 119.600 -0.003 0.000 2.175 219 M HA -0.100 4.386 4.480 0.010 0.000 0.264 219 M C 2.111 178.409 176.300 -0.002 0.000 1.063 219 M CA 1.636 56.935 55.300 -0.001 0.000 1.119 219 M CB -0.103 32.500 32.600 0.005 0.000 1.377 219 M HN 0.149 nan 8.290 nan 0.000 0.415 220 Q N -0.708 119.090 119.800 -0.004 0.000 2.224 220 Q HA -0.196 4.151 4.340 0.010 0.000 0.203 220 Q C 2.187 178.181 176.000 -0.010 0.000 0.970 220 Q CA 1.429 57.227 55.803 -0.008 0.000 0.865 220 Q CB 0.004 28.735 28.738 -0.012 0.000 0.922 220 Q HN 0.572 nan 8.270 nan 0.000 0.445 221 R N -0.419 120.074 120.500 -0.012 0.000 2.057 221 R HA -0.077 4.269 4.340 0.010 0.000 0.224 221 R C 2.079 178.369 176.300 -0.017 0.000 1.136 221 R CA 0.864 56.955 56.100 -0.015 0.000 0.968 221 R CB -0.191 30.099 30.300 -0.017 0.000 0.863 221 R HN 0.276 nan 8.270 nan 0.000 0.433 222 L N 0.937 122.149 121.223 -0.017 0.000 2.217 222 L HA 0.103 4.449 4.340 0.010 0.000 0.211 222 L C -0.107 176.755 176.870 -0.015 0.000 1.107 222 L CA 0.860 55.687 54.840 -0.021 0.000 0.783 222 L CB 0.407 42.452 42.059 -0.024 0.000 0.919 222 L HN -0.079 nan 8.230 nan 0.000 0.442 223 V N 1.235 121.145 119.914 -0.007 0.000 2.465 223 V HA 0.213 4.339 4.120 0.010 0.000 0.279 223 V C 0.063 176.159 176.094 0.003 0.000 1.045 223 V CA -0.930 61.371 62.300 0.002 0.000 0.938 223 V CB 1.204 33.033 31.823 0.010 0.000 0.986 223 V HN 0.021 nan 8.190 nan 0.000 0.467 224 K N 4.190 124.595 120.400 0.008 0.000 2.267 224 K HA 0.668 4.995 4.320 0.010 0.000 0.282 224 K C 0.428 177.036 176.600 0.013 0.000 1.078 224 K CA 0.292 56.584 56.287 0.007 0.000 0.903 224 K CB 1.090 33.596 32.500 0.010 0.000 1.111 224 K HN 1.070 nan 8.250 nan 0.000 0.475 225 G N 2.275 111.081 108.800 0.010 0.000 2.302 225 G HA2 -0.140 3.826 3.960 0.010 0.000 0.276 225 G HA3 -0.140 3.826 3.960 0.010 0.000 0.276 225 G C -1.457 173.453 174.900 0.017 0.000 1.316 225 G CA -0.957 44.152 45.100 0.015 0.000 0.988 225 G HN 0.425 nan 8.290 nan 0.000 0.479 226 E N -0.413 119.805 120.200 0.031 0.000 2.265 226 E HA 0.474 4.830 4.350 0.010 0.000 0.272 226 E C -0.150 176.470 176.600 0.035 0.000 1.067 226 E CA -0.041 56.380 56.400 0.036 0.000 0.900 226 E CB 1.014 30.756 29.700 0.070 0.000 1.017 226 E HN 0.564 nan 8.360 nan 0.000 0.431 227 V N 6.045 125.966 119.914 0.012 0.000 2.284 227 V HA 0.251 4.377 4.120 0.010 0.000 0.274 227 V C -0.527 175.566 176.094 -0.001 0.000 1.023 227 V CA -0.827 61.481 62.300 0.014 0.000 0.808 227 V CB 1.217 33.044 31.823 0.006 0.000 1.035 227 V HN 0.416 nan 8.190 nan 0.000 0.445 228 V N 3.807 123.737 119.914 0.027 0.000 2.435 228 V HA 0.939 5.065 4.120 0.010 0.000 0.290 228 V C 0.341 176.463 176.094 0.047 0.000 1.030 228 V CA -0.161 62.152 62.300 0.022 0.000 0.881 228 V CB 1.542 33.424 31.823 0.098 0.000 0.983 228 V HN 0.962 nan 8.190 nan 0.000 0.445 229 A N 3.496 126.332 122.820 0.027 0.000 2.594 229 A HA 0.883 5.210 4.320 0.010 0.000 0.295 229 A C -0.460 177.143 177.584 0.031 0.000 1.071 229 A CA -0.439 51.620 52.037 0.037 0.000 0.685 229 A CB 2.099 21.115 19.000 0.027 0.000 1.285 229 A HN 1.022 nan 8.150 nan 0.000 0.405 230 S N 0.460 116.196 115.700 0.061 0.000 2.472 230 S HA 0.767 5.244 4.470 0.010 0.000 0.303 230 S C -0.041 174.616 174.600 0.094 0.000 1.099 230 S CA -0.370 57.865 58.200 0.058 0.000 1.077 230 S CB 1.270 64.540 63.200 0.117 0.000 1.031 230 S HN 0.843 nan 8.310 nan 0.000 0.487 231 T N 2.485 117.045 114.554 0.010 0.000 2.902 231 T HA 0.331 4.687 4.350 0.010 0.000 0.280 231 T C 1.065 175.793 174.700 0.047 0.000 0.992 231 T CA -0.606 61.477 62.100 -0.028 0.000 1.015 231 T CB 0.224 68.970 68.868 -0.203 0.000 1.044 231 T HN 0.698 nan 8.240 nan 0.000 0.520 232 F N 0.910 120.916 119.950 0.092 0.000 2.365 232 F HA -0.010 4.523 4.527 0.009 0.000 0.300 232 F C 1.817 177.668 175.800 0.086 0.000 1.090 232 F CA 0.872 58.930 58.000 0.097 0.000 1.408 232 F CB -0.778 38.244 39.000 0.036 0.000 1.060 232 F HN 0.608 nan 8.300 nan 0.000 0.534 233 D N 0.432 120.582 120.400 -0.417 0.000 2.317 233 D HA -0.102 4.544 4.640 0.010 0.000 0.211 233 D C 0.031 176.268 176.300 -0.105 0.000 0.966 233 D CA 0.209 54.075 54.000 -0.224 0.000 0.876 233 D CB -0.467 40.101 40.800 -0.386 0.000 0.927 233 D HN 0.494 nan 8.370 nan 0.000 0.519 234 E N 2.342 122.466 120.200 -0.127 0.000 2.366 234 E HA 0.191 4.547 4.350 0.010 0.000 0.266 234 E C -2.050 174.451 176.600 -0.165 0.000 1.051 234 E CA -1.729 54.563 56.400 -0.180 0.000 0.884 234 E CB 0.725 30.252 29.700 -0.288 0.000 1.006 234 E HN 0.209 nan 8.360 nan 0.000 0.417 235 P HA -0.067 nan 4.420 nan 0.000 0.270 235 P C -0.072 177.166 177.300 -0.104 0.000 1.223 235 P CA 0.102 63.156 63.100 -0.077 0.000 0.785 235 P CB 0.709 32.370 31.700 -0.065 0.000 0.923 236 A N 1.862 124.720 122.820 0.064 0.000 2.019 236 A HA -0.173 4.154 4.320 0.010 0.000 0.219 236 A C 2.228 179.842 177.584 0.049 0.000 1.164 236 A CA 2.094 54.242 52.037 0.186 0.000 0.644 236 A CB -1.556 17.513 19.000 0.114 0.000 0.805 236 A HN 0.675 nan 8.150 nan 0.000 0.449 237 S N -0.520 115.162 115.700 -0.029 0.000 2.383 237 S HA -0.110 4.366 4.470 0.010 0.000 0.227 237 S C 1.985 176.527 174.600 -0.097 0.000 1.026 237 S CA 0.989 59.157 58.200 -0.054 0.000 0.981 237 S CB -0.392 62.789 63.200 -0.032 0.000 0.818 237 S HN 0.595 nan 8.310 nan 0.000 0.472 238 R N 0.171 120.571 120.500 -0.167 0.000 2.148 238 R HA 0.028 4.374 4.340 0.010 0.000 0.223 238 R C 2.150 178.331 176.300 -0.199 0.000 1.088 238 R CA 1.111 57.096 56.100 -0.191 0.000 0.985 238 R CB -0.358 29.799 30.300 -0.237 0.000 0.880 238 R HN 0.606 nan 8.270 nan 0.000 0.451 239 H N -0.412 118.608 119.070 -0.084 0.000 2.421 239 H HA -0.075 4.486 4.556 0.009 0.000 0.298 239 H C 2.138 177.357 175.328 -0.182 0.000 1.087 239 H CA 1.205 57.187 56.048 -0.110 0.000 1.330 239 H CB 0.021 29.713 29.762 -0.116 0.000 1.388 239 H HN 0.009 nan 8.280 nan 0.000 0.526 240 V N 0.880 120.704 119.914 -0.151 0.000 2.302 240 V HA -0.208 3.919 4.120 0.010 0.000 0.243 240 V C 2.681 178.712 176.094 -0.105 0.000 1.036 240 V CA 1.562 63.666 62.300 -0.327 0.000 1.020 240 V CB -0.514 31.040 31.823 -0.449 0.000 0.657 240 V HN 0.327 nan 8.190 nan 0.000 0.453 241 Q N 0.094 119.863 119.800 -0.051 0.000 2.133 241 Q HA -0.247 4.099 4.340 0.010 0.000 0.208 241 Q C 2.227 178.258 176.000 0.052 0.000 0.991 241 Q CA 3.005 58.813 55.803 0.009 0.000 0.867 241 Q CB -0.193 28.549 28.738 0.007 0.000 0.911 241 Q HN 0.702 nan 8.270 nan 0.000 0.417 242 V N -1.844 118.114 119.914 0.074 0.000 2.295 242 V HA -0.153 3.973 4.120 0.010 0.000 0.246 242 V C 2.215 178.414 176.094 0.175 0.000 1.049 242 V CA 1.815 64.213 62.300 0.163 0.000 1.024 242 V CB -1.595 30.319 31.823 0.150 0.000 0.648 242 V HN 0.386 nan 8.190 nan 0.000 0.447 243 A N 0.144 123.051 122.820 0.145 0.000 1.969 243 A HA -0.170 4.156 4.320 0.010 0.000 0.218 243 A C 2.152 179.965 177.584 0.382 0.000 1.169 243 A CA 1.806 54.005 52.037 0.271 0.000 0.635 243 A CB -0.627 18.401 19.000 0.047 0.000 0.810 243 A HN 0.617 nan 8.150 nan 0.000 0.445 244 E N -1.053 119.285 120.200 0.231 0.000 2.204 244 E HA -0.087 4.270 4.350 0.010 0.000 0.194 244 E C 1.918 178.565 176.600 0.080 0.000 0.989 244 E CA 1.084 57.603 56.400 0.198 0.000 0.824 244 E CB -0.103 29.686 29.700 0.149 0.000 0.756 244 E HN 0.448 nan 8.360 nan 0.000 0.477 245 M N -0.806 118.791 119.600 -0.005 0.000 2.394 245 M HA 0.009 4.495 4.480 0.010 0.000 0.266 245 M C 2.026 178.190 176.300 -0.227 0.000 1.098 245 M CA 0.570 55.729 55.300 -0.234 0.000 1.149 245 M CB -0.117 32.154 32.600 -0.549 0.000 1.369 245 M HN 0.059 nan 8.290 nan 0.000 0.450 246 V N 0.359 120.273 119.914 -0.000 0.000 2.307 246 V HA -0.207 3.919 4.120 0.010 0.000 0.245 246 V C 2.363 178.481 176.094 0.040 0.000 1.045 246 V CA 1.217 63.583 62.300 0.110 0.000 1.024 246 V CB -0.375 31.605 31.823 0.261 0.000 0.651 246 V HN 0.319 nan 8.190 nan 0.000 0.449 247 I N -0.083 120.499 120.570 0.021 0.000 2.546 247 I HA -0.092 4.085 4.170 0.010 0.000 0.255 247 I C 2.310 178.360 176.117 -0.111 0.000 1.163 247 I CA 1.365 62.568 61.300 -0.163 0.000 1.457 247 I CB -0.409 37.338 38.000 -0.421 0.000 1.092 247 I HN 0.346 nan 8.210 nan 0.000 0.434 248 E N 0.556 120.723 120.200 -0.055 0.000 2.285 248 E HA -0.156 4.200 4.350 0.010 0.000 0.194 248 E C 2.102 178.662 176.600 -0.066 0.000 0.997 248 E CA 0.720 57.090 56.400 -0.050 0.000 0.845 248 E CB 0.002 29.689 29.700 -0.021 0.000 0.782 248 E HN 0.266 nan 8.360 nan 0.000 0.491 249 K N -0.565 119.796 120.400 -0.065 0.000 2.137 249 K HA 0.064 4.391 4.320 0.010 0.000 0.202 249 K C 1.951 178.543 176.600 -0.013 0.000 1.052 249 K CA 0.797 57.065 56.287 -0.032 0.000 0.961 249 K CB -0.009 32.487 32.500 -0.008 0.000 0.741 249 K HN 0.114 nan 8.250 nan 0.000 0.452 250 A N 2.093 124.894 122.820 -0.032 0.000 1.865 250 A HA -0.199 4.128 4.320 0.010 0.000 0.217 250 A C 1.902 179.443 177.584 -0.072 0.000 1.191 250 A CA 1.732 53.744 52.037 -0.041 0.000 0.623 250 A CB -0.403 18.552 19.000 -0.074 0.000 0.826 250 A HN 0.288 nan 8.150 nan 0.000 0.444 251 K N -1.132 119.193 120.400 -0.125 0.000 2.063 251 K HA -0.170 4.156 4.320 0.010 0.000 0.208 251 K C 2.265 178.781 176.600 -0.141 0.000 1.048 251 K CA 1.534 57.714 56.287 -0.177 0.000 0.928 251 K CB -0.175 32.153 32.500 -0.287 0.000 0.713 251 K HN 0.206 nan 8.250 nan 0.000 0.442 252 R N 1.205 121.648 120.500 -0.095 0.000 2.152 252 R HA -0.027 4.319 4.340 0.010 0.000 0.232 252 R C 1.937 178.252 176.300 0.026 0.000 1.117 252 R CA 1.070 57.140 56.100 -0.051 0.000 0.981 252 R CB -0.269 30.020 30.300 -0.018 0.000 0.870 252 R HN 0.188 nan 8.270 nan 0.000 0.451 253 L N -1.088 120.165 121.223 0.049 0.000 2.209 253 L HA -0.015 4.332 4.340 0.010 0.000 0.207 253 L C 1.842 178.754 176.870 0.070 0.000 1.094 253 L CA 0.357 55.268 54.840 0.118 0.000 0.790 253 L CB -0.136 41.984 42.059 0.102 0.000 0.932 253 L HN -0.038 nan 8.230 nan 0.000 0.447 254 V N -0.230 119.678 119.914 -0.010 0.000 2.759 254 V HA -0.191 3.935 4.120 0.010 0.000 0.256 254 V C 2.133 178.190 176.094 -0.063 0.000 1.080 254 V CA 1.296 63.572 62.300 -0.039 0.000 1.101 254 V CB -0.549 31.226 31.823 -0.079 0.000 0.698 254 V HN 0.447 nan 8.190 nan 0.000 0.477 255 E N -0.649 119.486 120.200 -0.108 0.000 2.265 255 E HA -0.158 4.199 4.350 0.010 0.000 0.196 255 E C 1.333 177.787 176.600 -0.244 0.000 0.996 255 E CA 0.779 57.062 56.400 -0.195 0.000 0.832 255 E CB -0.088 29.451 29.700 -0.269 0.000 0.756 255 E HN 0.684 nan 8.360 nan 0.000 0.491 256 H N 0.420 119.481 119.070 -0.014 0.000 2.568 256 H HA 0.191 4.754 4.556 0.010 0.000 0.302 256 H C -0.070 175.256 175.328 -0.003 0.000 1.065 256 H CA 0.154 56.202 56.048 0.000 0.000 1.140 256 H CB 0.074 29.848 29.762 0.019 0.000 1.474 256 H HN 0.063 nan 8.280 nan 0.000 0.545 257 K N 0.226 120.657 120.400 0.052 0.000 3.069 257 K HA -0.225 4.101 4.320 0.010 0.000 0.267 257 K C 0.180 176.799 176.600 0.031 0.000 1.082 257 K CA 0.599 56.903 56.287 0.028 0.000 0.782 257 K CB -0.714 31.803 32.500 0.027 0.000 1.230 257 K HN 0.161 nan 8.250 nan 0.000 0.488 258 K N 1.487 121.912 120.400 0.042 0.000 2.156 258 K HA 0.196 4.522 4.320 0.010 0.000 0.254 258 K C -0.720 175.883 176.600 0.004 0.000 0.950 258 K CA -0.699 55.606 56.287 0.029 0.000 0.849 258 K CB 0.978 33.510 32.500 0.053 0.000 1.100 258 K HN -0.007 nan 8.250 nan 0.000 0.434 259 D N 1.998 122.393 120.400 -0.008 0.000 2.264 259 D HA 0.249 4.895 4.640 0.010 0.000 0.250 259 D C -0.705 175.584 176.300 -0.019 0.000 1.113 259 D CA -0.243 53.742 54.000 -0.026 0.000 0.871 259 D CB 1.412 42.187 40.800 -0.042 0.000 1.167 259 D HN 0.061 nan 8.370 nan 0.000 0.447 260 V N 2.951 122.848 119.914 -0.029 0.000 2.638 260 V HA 0.421 4.548 4.120 0.010 0.000 0.306 260 V C 0.062 176.141 176.094 -0.026 0.000 1.052 260 V CA -0.812 61.478 62.300 -0.017 0.000 0.885 260 V CB 1.919 33.733 31.823 -0.015 0.000 0.999 260 V HN 0.370 nan 8.190 nan 0.000 0.424 261 I N 5.423 125.991 120.570 -0.004 0.000 2.389 261 I HA 0.524 4.700 4.170 0.010 0.000 0.288 261 I C -0.707 175.430 176.117 0.033 0.000 0.999 261 I CA -0.393 60.909 61.300 0.003 0.000 1.129 261 I CB 1.769 39.774 38.000 0.009 0.000 1.288 261 I HN 0.415 nan 8.210 nan 0.000 0.444 262 I N 6.984 127.581 120.570 0.045 0.000 2.330 262 I HA 0.284 4.460 4.170 0.010 0.000 0.289 262 I C -0.197 175.993 176.117 0.121 0.000 1.001 262 I CA -0.425 60.933 61.300 0.096 0.000 1.193 262 I CB 1.388 39.460 38.000 0.119 0.000 1.345 262 I HN 0.416 nan 8.210 nan 0.000 0.461 263 L N 7.472 128.759 121.223 0.108 0.000 2.449 263 L HA 0.285 4.631 4.340 0.010 0.000 0.255 263 L C -0.158 176.771 176.870 0.098 0.000 1.167 263 L CA -0.560 54.336 54.840 0.094 0.000 1.090 263 L CB 0.339 42.437 42.059 0.065 0.000 1.385 263 L HN 0.485 nan 8.230 nan 0.000 0.411 264 L N 1.345 122.648 121.223 0.132 0.000 2.416 264 L HA 0.215 4.561 4.340 0.010 0.000 0.272 264 L C -0.047 176.825 176.870 0.003 0.000 1.161 264 L CA 0.433 55.326 54.840 0.088 0.000 0.845 264 L CB 0.732 42.865 42.059 0.124 0.000 1.119 264 L HN 0.252 nan 8.230 nan 0.000 0.464 265 D N 2.913 123.296 120.400 -0.030 0.000 2.280 265 D HA 0.429 5.075 4.640 0.010 0.000 0.236 265 D C -0.820 175.415 176.300 -0.108 0.000 1.082 265 D CA 0.314 54.280 54.000 -0.057 0.000 0.834 265 D CB 0.793 41.574 40.800 -0.033 0.000 1.100 265 D HN 0.693 nan 8.370 nan 0.000 0.486 266 S N 2.720 118.339 115.700 -0.134 0.000 3.471 266 S HA -0.158 4.318 4.470 0.010 0.000 0.577 266 S C 1.517 175.978 174.600 -0.232 0.000 0.626 266 S CA -0.006 58.093 58.200 -0.168 0.000 1.399 266 S CB -1.174 61.947 63.200 -0.131 0.000 0.984 266 S HN 0.621 nan 8.310 nan 0.000 0.905 267 I N 2.052 122.426 120.570 -0.326 0.000 2.315 267 I HA -0.226 3.950 4.170 0.010 0.000 0.248 267 I C 2.763 178.700 176.117 -0.301 0.000 1.117 267 I CA 1.819 62.852 61.300 -0.444 0.000 1.404 267 I CB -0.693 36.814 38.000 -0.822 0.000 1.071 267 I HN 0.917 nan 8.210 nan 0.000 0.419 268 T N -0.721 113.699 114.554 -0.223 0.000 2.652 268 T HA -0.244 4.112 4.350 0.010 0.000 0.267 268 T C 2.016 176.661 174.700 -0.093 0.000 1.039 268 T CA 1.145 63.179 62.100 -0.109 0.000 1.153 268 T CB -0.559 68.263 68.868 -0.077 0.000 0.863 268 T HN 0.268 nan 8.240 nan 0.000 0.428 269 R N 0.417 120.842 120.500 -0.124 0.000 2.152 269 R HA 0.118 4.464 4.340 0.010 0.000 0.232 269 R C 2.385 178.589 176.300 -0.159 0.000 1.117 269 R CA 0.963 56.978 56.100 -0.141 0.000 0.981 269 R CB -0.483 29.726 30.300 -0.152 0.000 0.870 269 R HN 0.328 nan 8.270 nan 0.000 0.451 270 L N 0.052 121.187 121.223 -0.148 0.000 2.095 270 L HA 0.066 4.412 4.340 0.010 0.000 0.204 270 L C 2.088 178.968 176.870 0.017 0.000 1.080 270 L CA 1.738 56.504 54.840 -0.123 0.000 0.759 270 L CB -0.526 41.415 42.059 -0.196 0.000 0.914 270 L HN 0.062 nan 8.230 nan 0.000 0.439 271 A N -0.385 122.463 122.820 0.047 0.000 1.969 271 A HA -0.145 4.181 4.320 0.010 0.000 0.218 271 A C 2.362 180.017 177.584 0.119 0.000 1.169 271 A CA 1.314 53.445 52.037 0.157 0.000 0.635 271 A CB -0.492 18.593 19.000 0.141 0.000 0.810 271 A HN 0.487 nan 8.150 nan 0.000 0.445 272 R N -0.417 120.103 120.500 0.034 0.000 2.120 272 R HA -0.050 4.297 4.340 0.010 0.000 0.234 272 R C 2.364 178.670 176.300 0.011 0.000 1.123 272 R CA 1.061 57.170 56.100 0.015 0.000 0.975 272 R CB -0.365 29.917 30.300 -0.030 0.000 0.866 272 R HN 0.521 nan 8.270 nan 0.000 0.446 273 A N 0.335 123.140 122.820 -0.024 0.000 1.872 273 A HA -0.135 4.191 4.320 0.010 0.000 0.214 273 A C 1.640 179.223 177.584 -0.001 0.000 1.187 273 A CA 0.883 52.900 52.037 -0.033 0.000 0.614 273 A CB -0.627 18.320 19.000 -0.088 0.000 0.826 273 A HN 0.243 nan 8.150 nan 0.000 0.442 274 Y N 0.649 120.969 120.300 0.034 0.000 2.384 274 Y HA -0.171 4.383 4.550 0.006 0.000 0.289 274 Y C 2.295 178.225 175.900 0.050 0.000 1.152 274 Y CA 1.188 59.316 58.100 0.046 0.000 1.258 274 Y CB -0.483 38.006 38.460 0.049 0.000 0.979 274 Y HN 0.534 nan 8.280 nan 0.000 0.549 275 N N -0.736 118.075 118.700 0.185 0.000 2.220 275 N HA -0.124 4.622 4.740 0.010 0.000 0.182 275 N C 1.460 177.025 175.510 0.092 0.000 1.023 275 N CA 1.424 54.548 53.050 0.124 0.000 0.856 275 N CB 0.032 38.575 38.487 0.094 0.000 0.997 275 N HN 0.307 nan 8.380 nan 0.000 0.429 276 T N -1.630 112.968 114.554 0.073 0.000 3.163 276 T HA 0.081 4.438 4.350 0.010 0.000 0.260 276 T C 1.206 175.941 174.700 0.058 0.000 1.156 276 T CA 0.233 62.367 62.100 0.057 0.000 1.072 276 T CB 0.283 69.178 68.868 0.046 0.000 0.937 276 T HN -0.017 nan 8.240 nan 0.000 0.528 277 V N -0.012 119.947 119.914 0.075 0.000 3.380 277 V HA 0.424 4.550 4.120 0.010 0.000 0.307 277 V C -0.017 176.130 176.094 0.089 0.000 1.434 277 V CA -0.276 62.068 62.300 0.073 0.000 1.075 277 V CB 0.568 32.428 31.823 0.061 0.000 0.954 277 V HN 0.353 nan 8.190 nan 0.000 0.444 278 V N 2.030 121.998 119.914 0.091 0.000 2.926 278 V HA 0.284 4.410 4.120 0.010 0.000 0.251 278 V C -2.868 173.270 176.094 0.073 0.000 1.724 278 V CA -0.635 61.713 62.300 0.080 0.000 0.858 278 V CB 3.012 34.887 31.823 0.087 0.000 1.199 278 V HN 0.287 nan 8.190 nan 0.000 0.490 279 P HA 1.075 nan 4.420 nan 0.000 0.321 279 P C -0.857 176.463 177.300 0.034 0.000 1.259 279 P CA -0.229 62.898 63.100 0.046 0.000 0.864 279 P CB 2.678 34.402 31.700 0.041 0.000 1.355 285 L N 1.779 123.010 121.223 0.013 0.000 2.371 285 L HA 1.106 5.453 4.340 0.010 0.000 0.262 285 L C 0.014 176.892 176.870 0.014 0.000 1.006 285 L CA -0.584 54.266 54.840 0.016 0.000 0.818 285 L CB 2.487 44.557 42.059 0.019 0.000 1.354 285 L HN 0.718 nan 8.230 nan 0.000 0.415 286 T N -1.576 112.988 114.554 0.016 0.000 2.977 286 T HA 0.605 4.961 4.350 0.010 0.000 0.346 286 T C 0.683 175.394 174.700 0.018 0.000 1.140 286 T CA -0.090 62.019 62.100 0.014 0.000 1.040 286 T CB 0.423 69.298 68.868 0.011 0.000 1.046 286 T HN 1.952 nan 8.240 nan 0.000 0.494 287 G N 1.525 110.336 108.800 0.018 0.000 2.176 287 G HA2 0.171 4.137 3.960 0.010 0.000 0.252 287 G HA3 0.171 4.137 3.960 0.010 0.000 0.252 287 G C 1.050 175.964 174.900 0.022 0.000 1.024 287 G CA 0.361 45.472 45.100 0.020 0.000 0.755 287 G HN 2.359 nan 8.290 nan 0.000 0.507 288 G N -3.186 105.627 108.800 0.022 0.000 2.157 288 G HA2 0.060 4.026 3.960 0.010 0.000 0.239 288 G HA3 0.060 4.026 3.960 0.010 0.000 0.239 288 G C 0.203 175.121 174.900 0.030 0.000 0.982 288 G CA 0.412 45.527 45.100 0.024 0.000 0.650 288 G HN 1.698 nan 8.290 nan 0.000 0.527 289 V N 1.137 121.070 119.914 0.032 0.000 2.487 289 V HA 0.510 4.637 4.120 0.010 0.000 0.298 289 V C -0.224 175.892 176.094 0.037 0.000 1.028 289 V CA -1.028 61.296 62.300 0.040 0.000 0.860 289 V CB 1.874 33.725 31.823 0.046 0.000 0.991 289 V HN 0.304 nan 8.190 nan 0.000 0.427 290 D N 3.671 124.096 120.400 0.042 0.000 2.401 290 D HA 0.254 4.900 4.640 0.010 0.000 0.254 290 D C 1.034 177.356 176.300 0.037 0.000 1.192 290 D CA 0.439 54.462 54.000 0.038 0.000 0.885 290 D CB 1.999 42.826 40.800 0.045 0.000 1.147 290 D HN 0.637 nan 8.370 nan 0.000 0.478 291 A N 4.316 127.150 122.820 0.023 0.000 2.015 291 A HA -0.182 4.144 4.320 0.010 0.000 0.219 291 A C 1.953 179.547 177.584 0.016 0.000 1.163 291 A CA 1.236 53.281 52.037 0.014 0.000 0.646 291 A CB -0.434 18.567 19.000 0.002 0.000 0.806 291 A HN 0.758 nan 8.150 nan 0.000 0.448 292 N N -0.538 118.174 118.700 0.021 0.000 2.354 292 N HA 0.059 4.805 4.740 0.010 0.000 0.179 292 N C 1.738 177.285 175.510 0.061 0.000 1.021 292 N CA 0.757 53.821 53.050 0.023 0.000 0.887 292 N CB -0.160 38.333 38.487 0.010 0.000 0.974 292 N HN 0.391 nan 8.380 nan 0.000 0.437 293 A N 0.449 123.309 122.820 0.066 0.000 2.015 293 A HA -0.043 4.283 4.320 0.010 0.000 0.219 293 A C 1.874 179.501 177.584 0.073 0.000 1.163 293 A CA 0.784 52.873 52.037 0.086 0.000 0.646 293 A CB -0.535 18.526 19.000 0.100 0.000 0.806 293 A HN 0.291 nan 8.150 nan 0.000 0.448 294 L N -0.862 120.401 121.223 0.068 0.000 2.456 294 L HA -0.169 4.178 4.340 0.010 0.000 0.224 294 L C 2.420 179.309 176.870 0.032 0.000 1.148 294 L CA 1.025 55.899 54.840 0.056 0.000 0.825 294 L CB -0.602 41.471 42.059 0.022 0.000 0.937 294 L HN 0.638 nan 8.230 nan 0.000 0.450 295 H N 0.738 119.777 119.070 -0.052 0.000 2.353 295 H HA -0.148 4.413 4.556 0.010 0.000 0.300 295 H C 2.315 177.588 175.328 -0.092 0.000 1.090 295 H CA 1.571 57.584 56.048 -0.060 0.000 1.327 295 H CB 0.298 30.031 29.762 -0.048 0.000 1.383 295 H HN 0.290 nan 8.280 nan 0.000 0.508 296 R N -0.003 120.277 120.500 -0.368 0.000 2.062 296 R HA -0.057 4.290 4.340 0.010 0.000 0.231 296 R C -0.529 175.404 176.300 -0.612 0.000 1.136 296 R CA 1.569 57.292 56.100 -0.627 0.000 0.948 296 R CB -0.872 28.926 30.300 -0.836 0.000 0.845 296 R HN 0.461 nan 8.270 nan 0.000 0.430 297 P HA -0.097 nan 4.420 nan 0.000 0.223 297 P C 0.360 177.809 177.300 0.249 0.000 1.151 297 P CA 1.278 64.340 63.100 -0.062 0.000 0.787 297 P CB 0.080 31.851 31.700 0.117 0.000 0.788 298 K N -0.436 120.080 120.400 0.194 0.000 2.211 298 K HA -0.034 4.292 4.320 0.010 0.000 0.203 298 K C 2.439 179.153 176.600 0.190 0.000 1.050 298 K CA 0.602 57.045 56.287 0.259 0.000 0.945 298 K CB -0.079 32.443 32.500 0.037 0.000 0.732 298 K HN -0.068 nan 8.250 nan 0.000 0.451 299 R N -0.009 120.512 120.500 0.035 0.000 2.092 299 R HA -0.072 4.274 4.340 0.010 0.000 0.231 299 R C 2.038 178.425 176.300 0.145 0.000 1.119 299 R CA 1.045 57.161 56.100 0.027 0.000 0.970 299 R CB -0.416 29.816 30.300 -0.113 0.000 0.864 299 R HN 0.214 nan 8.270 nan 0.000 0.440 300 F N 0.125 120.122 119.950 0.079 0.000 2.051 300 F HA -0.237 4.296 4.527 0.009 0.000 0.296 300 F C 2.158 178.084 175.800 0.209 0.000 1.122 300 F CA 1.683 59.767 58.000 0.141 0.000 1.201 300 F CB -0.541 38.560 39.000 0.168 0.000 0.978 300 F HN -0.044 nan 8.300 nan 0.000 0.472 301 F N 0.415 120.623 119.950 0.431 0.000 2.234 301 F HA -0.018 4.515 4.527 0.010 0.000 0.299 301 F C 2.283 178.185 175.800 0.170 0.000 1.087 301 F CA 1.016 59.200 58.000 0.307 0.000 1.340 301 F CB -0.520 38.676 39.000 0.327 0.000 1.031 301 F HN 0.041 nan 8.300 nan 0.000 0.500 302 G N -0.699 108.206 108.800 0.175 0.000 2.598 302 G HA2 -0.099 3.868 3.960 0.010 0.000 0.215 302 G HA3 -0.099 3.868 3.960 0.010 0.000 0.215 302 G C 1.591 176.475 174.900 -0.025 0.000 1.131 302 G CA 0.519 45.639 45.100 0.035 0.000 0.785 302 G HN 0.467 nan 8.290 nan 0.000 0.539 303 A N 0.403 123.195 122.820 -0.047 0.000 2.119 303 A HA 0.600 4.926 4.320 0.010 0.000 0.216 303 A C 1.757 179.265 177.584 -0.127 0.000 1.152 303 A CA 0.854 52.836 52.037 -0.091 0.000 0.708 303 A CB -0.268 18.645 19.000 -0.144 0.000 0.805 303 A HN 0.715 nan 8.150 nan 0.000 0.460 304 A N 1.274 123.995 122.820 -0.164 0.000 2.515 304 A HA 0.467 4.793 4.320 0.010 0.000 0.263 304 A C 0.588 178.087 177.584 -0.141 0.000 1.096 304 A CA 0.185 52.107 52.037 -0.191 0.000 0.769 304 A CB -0.379 18.456 19.000 -0.275 0.000 1.040 304 A HN 0.752 nan 8.150 nan 0.000 0.505 305 R N 1.419 121.843 120.500 -0.127 0.000 2.690 305 R HA 0.418 4.764 4.340 0.010 0.000 0.269 305 R C -1.240 175.030 176.300 -0.051 0.000 1.037 305 R CA -0.857 55.228 56.100 -0.026 0.000 0.877 305 R CB 0.821 31.131 30.300 0.017 0.000 1.255 305 R HN 0.540 nan 8.270 nan 0.000 0.467 306 N N 1.182 119.916 118.700 0.057 0.000 2.426 306 N HA 0.240 4.986 4.740 0.010 0.000 0.257 306 N C -0.946 174.578 175.510 0.023 0.000 1.002 306 N CA -0.518 52.549 53.050 0.029 0.000 0.942 306 N CB 1.753 40.286 38.487 0.076 0.000 1.112 306 N HN 0.463 nan 8.380 nan 0.000 0.499 307 V N 3.572 123.480 119.914 -0.010 0.000 2.583 307 V HA 0.057 4.184 4.120 0.010 0.000 0.287 307 V C 1.633 177.722 176.094 -0.008 0.000 1.051 307 V CA -0.232 62.059 62.300 -0.015 0.000 1.010 307 V CB 1.133 32.936 31.823 -0.033 0.000 0.988 307 V HN 0.865 nan 8.190 nan 0.000 0.478 308 E N 2.619 122.815 120.200 -0.006 0.000 2.072 308 E HA -0.200 4.156 4.350 0.010 0.000 0.191 308 E C 1.644 178.241 176.600 -0.006 0.000 0.985 308 E CA 1.447 57.845 56.400 -0.004 0.000 0.801 308 E CB 0.253 29.950 29.700 -0.004 0.000 0.750 308 E HN 0.849 nan 8.360 nan 0.000 0.452 309 E N -0.555 119.639 120.200 -0.010 0.000 2.150 309 E HA 0.058 4.414 4.350 0.010 0.000 0.193 309 E C 0.354 176.949 176.600 -0.009 0.000 0.985 309 E CA 0.971 57.365 56.400 -0.010 0.000 0.814 309 E CB 0.443 30.134 29.700 -0.015 0.000 0.752 309 E HN 0.322 nan 8.360 nan 0.000 0.466 310 G N -1.991 106.802 108.800 -0.012 0.000 2.329 310 G HA2 0.439 4.406 3.960 0.010 0.000 0.308 310 G HA3 0.439 4.406 3.960 0.010 0.000 0.308 310 G C -0.146 174.745 174.900 -0.015 0.000 1.587 310 G CA -0.392 44.702 45.100 -0.009 0.000 0.978 310 G HN 0.612 nan 8.290 nan 0.000 0.685 311 G N -0.863 107.928 108.800 -0.014 0.000 2.796 311 G HA2 0.503 4.469 3.960 0.010 0.000 0.571 311 G HA3 0.503 4.469 3.960 0.010 0.000 0.571 311 G C 0.125 175.005 174.900 -0.034 0.000 1.370 311 G CA 0.727 45.815 45.100 -0.021 0.000 0.856 311 G HN 2.902 nan 8.290 nan 0.000 0.538 312 S N -1.723 113.949 115.700 -0.045 0.000 2.565 312 S HA 0.742 5.219 4.470 0.010 0.000 0.269 312 S C -1.465 173.089 174.600 -0.078 0.000 1.153 312 S CA -0.194 57.967 58.200 -0.064 0.000 0.835 312 S CB 2.110 65.267 63.200 -0.072 0.000 1.122 312 S HN 2.236 nan 8.310 nan 0.000 0.462 313 L N 2.008 123.169 121.223 -0.103 0.000 2.406 313 L HA 0.734 5.080 4.340 0.010 0.000 0.270 313 L C -0.474 176.309 176.870 -0.145 0.000 0.982 313 L CA 0.212 54.984 54.840 -0.113 0.000 0.843 313 L CB 1.740 43.723 42.059 -0.126 0.000 1.225 313 L HN 1.059 nan 8.230 nan 0.000 0.412 314 T N 5.983 120.464 114.554 -0.121 0.000 2.791 314 T HA 0.631 4.987 4.350 0.010 0.000 0.288 314 T C -0.433 174.232 174.700 -0.058 0.000 0.999 314 T CA -0.294 61.728 62.100 -0.131 0.000 0.952 314 T CB 0.114 68.906 68.868 -0.126 0.000 0.938 314 T HN 0.455 nan 8.240 nan 0.000 0.444 315 I N 6.350 126.894 120.570 -0.043 0.000 2.330 315 I HA 0.404 4.580 4.170 0.010 0.000 0.286 315 I C -0.193 176.038 176.117 0.190 0.000 1.025 315 I CA -0.721 60.639 61.300 0.100 0.000 1.197 315 I CB 1.293 39.401 38.000 0.179 0.000 1.358 315 I HN 0.600 nan 8.210 nan 0.000 0.467 316 I N 6.584 127.253 120.570 0.164 0.000 2.313 316 I HA 0.436 4.612 4.170 0.010 0.000 0.286 316 I C 0.589 176.799 176.117 0.155 0.000 1.091 316 I CA 0.006 61.404 61.300 0.164 0.000 1.216 316 I CB 0.593 38.647 38.000 0.090 0.000 1.434 316 I HN 0.593 nan 8.210 nan 0.000 0.487 317 A N 4.017 126.951 122.820 0.191 0.000 2.269 317 A HA 0.856 5.182 4.320 0.010 0.000 0.327 317 A C 0.196 177.733 177.584 -0.079 0.000 1.112 317 A CA -0.474 51.576 52.037 0.022 0.000 0.865 317 A CB 0.930 19.876 19.000 -0.089 0.000 1.227 317 A HN 0.557 nan 8.150 nan 0.000 0.498 318 T N -1.240 113.233 114.554 -0.135 0.000 2.824 318 T HA 0.714 5.070 4.350 0.010 0.000 0.280 318 T C -0.247 174.325 174.700 -0.213 0.000 0.995 318 T CA -0.005 62.009 62.100 -0.143 0.000 1.009 318 T CB 1.457 70.263 68.868 -0.103 0.000 0.955 318 T HN 1.445 nan 8.240 nan 0.000 0.452 319 A N 3.549 126.252 122.820 -0.194 0.000 2.317 319 A HA 0.724 5.050 4.320 0.010 0.000 0.327 319 A C -0.255 177.207 177.584 -0.204 0.000 1.178 319 A CA -0.996 50.930 52.037 -0.185 0.000 0.817 319 A CB 0.609 19.578 19.000 -0.051 0.000 1.189 319 A HN 0.934 nan 8.150 nan 0.000 0.489 320 L N 3.291 124.416 121.223 -0.163 0.000 2.264 320 L HA 0.496 4.843 4.340 0.010 0.000 0.289 320 L C -0.217 176.553 176.870 -0.167 0.000 1.044 320 L CA -0.072 54.677 54.840 -0.152 0.000 0.807 320 L CB 0.983 42.980 42.059 -0.104 0.000 1.192 320 L HN 0.708 nan 8.230 nan 0.000 0.425 321 I N 2.686 123.125 120.570 -0.218 0.000 2.693 321 I HA 0.316 4.493 4.170 0.010 0.000 0.303 321 I C -0.445 175.609 176.117 -0.105 0.000 1.025 321 I CA -0.180 61.002 61.300 -0.197 0.000 1.086 321 I CB 1.570 39.357 38.000 -0.354 0.000 1.268 321 I HN 0.638 nan 8.210 nan 0.000 0.440 322 D N 3.288 123.654 120.400 -0.058 0.000 2.723 322 D HA -0.163 4.483 4.640 0.010 0.000 0.236 322 D C 0.858 177.138 176.300 -0.033 0.000 1.138 322 D CA 1.245 55.225 54.000 -0.034 0.000 0.676 322 D CB -1.229 39.551 40.800 -0.033 0.000 1.069 322 D HN 0.665 nan 8.370 nan 0.000 0.430 323 T N -1.778 112.756 114.554 -0.032 0.000 3.023 323 T HA 0.278 4.635 4.350 0.010 0.000 0.266 323 T C 1.905 176.592 174.700 -0.022 0.000 1.093 323 T CA 1.152 63.233 62.100 -0.031 0.000 1.129 323 T CB 0.337 69.185 68.868 -0.033 0.000 0.899 323 T HN 0.649 nan 8.240 nan 0.000 0.491 324 G N 1.032 109.824 108.800 -0.013 0.000 2.308 324 G HA2 -0.251 3.715 3.960 0.010 0.000 0.221 324 G HA3 -0.251 3.715 3.960 0.010 0.000 0.221 324 G C 0.513 175.411 174.900 -0.003 0.000 1.032 324 G CA 0.183 45.278 45.100 -0.008 0.000 0.623 324 G HN 0.677 nan 8.290 nan 0.000 0.506 325 S N 0.830 116.526 115.700 -0.005 0.000 2.549 325 S HA 0.433 4.910 4.470 0.010 0.000 0.283 325 S C 1.580 176.186 174.600 0.010 0.000 1.320 325 S CA 0.726 58.926 58.200 0.000 0.000 1.058 325 S CB 0.912 64.109 63.200 -0.004 0.000 0.882 325 S HN 0.424 nan 8.310 nan 0.000 0.498 326 K N 3.723 124.131 120.400 0.013 0.000 2.288 326 K HA -0.032 4.294 4.320 0.010 0.000 0.201 326 K C 1.928 178.544 176.600 0.027 0.000 1.048 326 K CA 0.940 57.239 56.287 0.020 0.000 0.956 326 K CB -0.091 32.419 32.500 0.018 0.000 0.746 326 K HN 0.658 nan 8.250 nan 0.000 0.461 327 M N 1.018 120.633 119.600 0.025 0.000 2.193 327 M HA -0.150 4.336 4.480 0.010 0.000 0.265 327 M C 0.946 177.272 176.300 0.043 0.000 1.071 327 M CA 1.659 56.978 55.300 0.033 0.000 1.140 327 M CB 0.157 32.773 32.600 0.026 0.000 1.369 327 M HN 0.044 nan 8.290 nan 0.000 0.423 328 D N 0.435 120.855 120.400 0.032 0.000 2.218 328 D HA -0.160 4.487 4.640 0.010 0.000 0.204 328 D C 1.603 177.945 176.300 0.069 0.000 0.976 328 D CA 1.245 55.266 54.000 0.036 0.000 0.853 328 D CB -0.178 40.625 40.800 0.005 0.000 0.939 328 D HN 0.567 nan 8.370 nan 0.000 0.481 329 E N 0.026 120.266 120.200 0.067 0.000 2.208 329 E HA -0.073 4.283 4.350 0.010 0.000 0.193 329 E C 2.202 178.872 176.600 0.118 0.000 0.988 329 E CA 0.241 56.699 56.400 0.097 0.000 0.828 329 E CB 0.375 30.117 29.700 0.069 0.000 0.763 329 E HN 0.087 nan 8.360 nan 0.000 0.478 330 V N 0.969 120.938 119.914 0.091 0.000 2.488 330 V HA -0.189 3.937 4.120 0.010 0.000 0.246 330 V C 2.111 178.269 176.094 0.107 0.000 1.046 330 V CA 1.171 63.519 62.300 0.079 0.000 1.053 330 V CB -0.315 31.543 31.823 0.057 0.000 0.679 330 V HN 0.239 nan 8.190 nan 0.000 0.458 331 I N -0.456 120.201 120.570 0.145 0.000 2.142 331 I HA -0.291 3.885 4.170 0.010 0.000 0.240 331 I C 2.521 178.843 176.117 0.341 0.000 1.078 331 I CA 2.231 63.669 61.300 0.230 0.000 1.343 331 I CB -0.603 37.511 38.000 0.190 0.000 1.046 331 I HN 0.365 nan 8.210 nan 0.000 0.405 332 Y N 1.812 122.198 120.300 0.143 0.000 2.207 332 Y HA -0.303 4.253 4.550 0.010 0.000 0.287 332 Y C 2.520 178.509 175.900 0.149 0.000 1.156 332 Y CA 1.974 60.152 58.100 0.130 0.000 1.182 332 Y CB -0.423 38.060 38.460 0.037 0.000 0.979 332 Y HN 0.227 nan 8.280 nan 0.000 0.521 333 E N -0.082 120.080 120.200 -0.064 0.000 2.118 333 E HA -0.219 4.138 4.350 0.010 0.000 0.195 333 E C 1.766 178.281 176.600 -0.142 0.000 0.992 333 E CA 1.477 57.781 56.400 -0.160 0.000 0.804 333 E CB -0.016 29.669 29.700 -0.025 0.000 0.741 333 E HN 0.584 nan 8.360 nan 0.000 0.458 334 E N -0.511 119.640 120.200 -0.081 0.000 2.208 334 E HA -0.130 4.226 4.350 0.010 0.000 0.193 334 E C 1.381 177.785 176.600 -0.326 0.000 0.988 334 E CA 0.720 56.999 56.400 -0.203 0.000 0.828 334 E CB -0.075 29.470 29.700 -0.259 0.000 0.763 334 E HN 0.388 nan 8.360 nan 0.000 0.478 335 F N 0.838 120.733 119.950 -0.092 0.000 2.695 335 F HA 0.149 4.681 4.527 0.009 0.000 0.303 335 F C 0.889 176.639 175.800 -0.084 0.000 1.091 335 F CA -0.185 57.791 58.000 -0.038 0.000 1.300 335 F CB 0.434 39.412 39.000 -0.037 0.000 1.071 335 F HN -0.390 nan 8.300 nan 0.000 0.578 336 K N 1.355 121.682 120.400 -0.122 0.000 2.250 336 K HA 0.164 4.490 4.320 0.010 0.000 0.277 336 K C 1.054 177.649 176.600 -0.009 0.000 1.091 336 K CA 0.852 57.035 56.287 -0.174 0.000 1.046 336 K CB -0.437 31.879 32.500 -0.306 0.000 0.982 336 K HN 0.469 nan 8.250 nan 0.000 0.429 337 G N 2.092 110.943 108.800 0.085 0.000 2.157 337 G HA2 -0.324 3.642 3.960 0.010 0.000 0.239 337 G HA3 -0.324 3.642 3.960 0.010 0.000 0.239 337 G C 0.941 175.910 174.900 0.115 0.000 0.982 337 G CA 0.601 45.761 45.100 0.100 0.000 0.650 337 G HN 0.611 nan 8.290 nan 0.000 0.527 338 T N -1.323 113.334 114.554 0.172 0.000 2.915 338 T HA 0.334 4.690 4.350 0.010 0.000 0.269 338 T C 1.682 176.494 174.700 0.187 0.000 1.071 338 T CA 1.620 63.834 62.100 0.189 0.000 1.132 338 T CB 0.072 69.112 68.868 0.286 0.000 0.878 338 T HN 1.454 nan 8.240 nan 0.000 0.479 339 G N 1.797 110.764 108.800 0.279 0.000 2.528 339 G HA2 0.428 4.394 3.960 0.010 0.000 0.289 339 G HA3 0.428 4.394 3.960 0.010 0.000 0.289 339 G C 0.276 175.254 174.900 0.129 0.000 1.192 339 G CA -0.623 44.568 45.100 0.151 0.000 0.921 339 G HN 0.442 nan 8.290 nan 0.000 0.512 340 N N -0.553 118.216 118.700 0.116 0.000 2.338 340 N HA 0.132 4.879 4.740 0.010 0.000 0.251 340 N C -0.137 175.439 175.510 0.110 0.000 1.199 340 N CA -0.224 52.889 53.050 0.105 0.000 0.879 340 N CB 0.892 39.430 38.487 0.085 0.000 1.159 340 N HN 0.374 nan 8.380 nan 0.000 0.514 341 M N 0.962 120.634 119.600 0.120 0.000 2.265 341 M HA 0.269 4.755 4.480 0.010 0.000 0.251 341 M C -2.115 174.258 176.300 0.122 0.000 1.005 341 M CA 0.166 55.527 55.300 0.101 0.000 0.998 341 M CB 2.039 34.689 32.600 0.084 0.000 2.070 341 M HN 0.013 nan 8.290 nan 0.000 0.476 342 E N 4.341 124.609 120.200 0.114 0.000 2.176 342 E HA 0.530 4.887 4.350 0.010 0.000 0.267 342 E C -1.406 175.272 176.600 0.131 0.000 0.893 342 E CA -0.680 55.803 56.400 0.138 0.000 0.761 342 E CB 3.292 33.120 29.700 0.214 0.000 1.133 342 E HN 0.658 nan 8.360 nan 0.000 0.409 343 L N 4.072 125.344 121.223 0.083 0.000 2.388 343 L HA 0.334 4.681 4.340 0.010 0.000 0.267 343 L C -1.126 175.768 176.870 0.040 0.000 0.995 343 L CA -0.607 54.283 54.840 0.082 0.000 0.864 343 L CB 0.343 42.432 42.059 0.050 0.000 1.216 343 L HN 0.588 nan 8.230 nan 0.000 0.430 344 H N 3.617 122.697 119.070 0.016 0.000 2.562 344 H HA 0.441 5.004 4.556 0.011 0.000 0.352 344 H C -0.788 174.542 175.328 0.003 0.000 1.125 344 H CA 0.144 56.194 56.048 0.004 0.000 1.379 344 H CB 1.356 31.124 29.762 0.010 0.000 1.464 344 H HN 0.362 nan 8.280 nan 0.000 0.563 345 L N 1.860 123.128 121.223 0.075 0.000 2.319 345 L HA 0.250 4.596 4.340 0.010 0.000 0.281 345 L C -0.003 176.895 176.870 0.046 0.000 1.005 345 L CA -0.144 54.726 54.840 0.051 0.000 0.828 345 L CB 1.476 43.544 42.059 0.014 0.000 1.227 345 L HN 0.576 nan 8.230 nan 0.000 0.415 346 S N 3.223 118.955 115.700 0.052 0.000 2.564 346 S HA 0.199 4.675 4.470 0.010 0.000 0.278 346 S C 1.326 175.934 174.600 0.014 0.000 1.333 346 S CA -0.214 58.007 58.200 0.035 0.000 1.048 346 S CB 0.634 63.854 63.200 0.034 0.000 0.900 346 S HN 0.658 nan 8.310 nan 0.000 0.505 347 R N 2.652 123.155 120.500 0.006 0.000 2.075 347 R HA 0.016 4.362 4.340 0.010 0.000 0.226 347 R C 1.919 178.212 176.300 -0.013 0.000 1.114 347 R CA 1.299 57.396 56.100 -0.005 0.000 0.972 347 R CB -0.287 30.009 30.300 -0.007 0.000 0.869 347 R HN 0.782 nan 8.270 nan 0.000 0.437 348 K N 0.215 120.609 120.400 -0.011 0.000 2.217 348 K HA -0.046 4.280 4.320 0.010 0.000 0.202 348 K C 2.116 178.697 176.600 -0.033 0.000 1.051 348 K CA 1.010 57.285 56.287 -0.019 0.000 0.952 348 K CB -0.331 32.161 32.500 -0.012 0.000 0.736 348 K HN 0.234 nan 8.250 nan 0.000 0.453 349 I N 1.646 122.198 120.570 -0.030 0.000 2.546 349 I HA -0.139 4.037 4.170 0.010 0.000 0.255 349 I C 2.490 178.546 176.117 -0.101 0.000 1.163 349 I CA 0.927 62.196 61.300 -0.052 0.000 1.457 349 I CB -0.361 37.624 38.000 -0.024 0.000 1.092 349 I HN 0.131 nan 8.210 nan 0.000 0.434 350 A N 0.200 122.975 122.820 -0.075 0.000 2.072 350 A HA -0.132 4.194 4.320 0.010 0.000 0.216 350 A C 2.263 179.788 177.584 -0.097 0.000 1.156 350 A CA 0.869 52.849 52.037 -0.095 0.000 0.701 350 A CB -0.363 18.623 19.000 -0.024 0.000 0.816 350 A HN 0.404 nan 8.150 nan 0.000 0.458 351 E N -0.085 120.074 120.200 -0.070 0.000 2.150 351 E HA -0.101 4.255 4.350 0.010 0.000 0.193 351 E C 0.190 176.746 176.600 -0.073 0.000 0.985 351 E CA 0.727 57.093 56.400 -0.056 0.000 0.814 351 E CB 0.134 29.811 29.700 -0.038 0.000 0.752 351 E HN 0.155 nan 8.360 nan 0.000 0.466 352 K N 0.779 121.120 120.400 -0.097 0.000 3.045 352 K HA 0.207 4.533 4.320 0.010 0.000 0.214 352 K C -0.384 176.109 176.600 -0.178 0.000 1.213 352 K CA -0.246 55.977 56.287 -0.105 0.000 1.111 352 K CB 0.433 32.889 32.500 -0.074 0.000 1.454 352 K HN 0.111 nan 8.250 nan 0.000 0.498 353 R N -0.681 119.670 120.500 -0.248 0.000 3.952 353 R HA -0.180 4.166 4.340 0.010 0.000 0.310 353 R C -0.009 175.847 176.300 -0.740 0.000 1.248 353 R CA 0.656 56.487 56.100 -0.448 0.000 0.912 353 R CB -1.630 28.536 30.300 -0.223 0.000 1.290 353 R HN 0.046 nan 8.270 nan 0.000 0.549 354 V N 2.082 121.683 119.914 -0.522 0.000 2.408 354 V HA 0.191 4.317 4.120 0.010 0.000 0.267 354 V C 0.784 176.609 176.094 -0.449 0.000 1.047 354 V CA 0.104 62.167 62.300 -0.395 0.000 0.937 354 V CB 0.538 32.263 31.823 -0.163 0.000 0.999 354 V HN 0.000 nan 8.190 nan 0.000 0.472 355 F N 4.828 124.785 119.950 0.011 0.000 2.364 355 F HA 0.448 4.981 4.527 0.010 0.000 0.242 355 F C -1.233 174.577 175.800 0.017 0.000 0.885 355 F CA -1.868 56.139 58.000 0.012 0.000 1.095 355 F CB -0.832 38.172 39.000 0.008 0.000 2.077 355 F HN 0.321 nan 8.300 nan 0.000 0.628 356 P HA -0.207 nan 4.420 nan 0.000 0.018 356 P C -1.164 176.207 177.300 0.119 0.000 0.564 356 P CA 0.485 63.673 63.100 0.147 0.000 1.029 356 P CB -1.332 30.433 31.700 0.107 0.000 1.891 357 A N 1.752 124.648 122.820 0.126 0.000 2.539 357 A HA 0.483 4.809 4.320 0.010 0.000 0.306 357 A C 0.393 178.026 177.584 0.082 0.000 1.392 357 A CA -0.038 52.047 52.037 0.080 0.000 1.060 357 A CB -0.331 18.702 19.000 0.056 0.000 1.134 357 A HN 0.334 nan 8.150 nan 0.000 0.542 358 I N 1.181 121.804 120.570 0.089 0.000 2.686 358 I HA 0.205 4.381 4.170 0.010 0.000 0.295 358 I C -0.617 175.567 176.117 0.112 0.000 1.114 358 I CA -0.737 60.623 61.300 0.101 0.000 1.038 358 I CB 2.409 40.476 38.000 0.113 0.000 1.238 358 I HN 0.423 nan 8.210 nan 0.000 0.420 359 D N 4.441 124.905 120.400 0.107 0.000 2.508 359 D HA -0.009 4.638 4.640 0.010 0.000 0.224 359 D C 0.875 177.227 176.300 0.086 0.000 1.171 359 D CA 0.236 54.288 54.000 0.087 0.000 1.006 359 D CB 0.213 41.046 40.800 0.055 0.000 1.073 359 D HN 0.480 nan 8.370 nan 0.000 0.513 360 Y N 3.931 124.234 120.300 0.005 0.000 2.181 360 Y HA -0.386 4.171 4.550 0.011 0.000 0.284 360 Y C 1.345 177.221 175.900 -0.040 0.000 1.179 360 Y CA 2.026 60.121 58.100 -0.008 0.000 1.179 360 Y CB 0.063 38.523 38.460 -0.001 0.000 0.973 360 Y HN 0.326 nan 8.280 nan 0.000 0.519 361 N N 0.491 119.230 118.700 0.065 0.000 2.022 361 N HA -0.199 4.547 4.740 0.010 0.000 0.194 361 N C 1.114 176.540 175.510 -0.139 0.000 1.057 361 N CA 2.201 55.226 53.050 -0.042 0.000 0.849 361 N CB -0.561 37.909 38.487 -0.028 0.000 1.044 361 N HN 0.457 nan 8.380 nan 0.000 0.424 362 R N -0.063 120.344 120.500 -0.154 0.000 2.752 362 R HA 0.322 4.669 4.340 0.010 0.000 0.279 362 R C -0.329 175.785 176.300 -0.310 0.000 1.212 362 R CA -0.088 55.863 56.100 -0.248 0.000 1.169 362 R CB -0.029 30.081 30.300 -0.317 0.000 1.286 362 R HN -0.012 nan 8.270 nan 0.000 0.564 363 S N 0.237 115.838 115.700 -0.164 0.000 2.539 363 S HA 0.511 4.987 4.470 0.010 0.000 0.235 363 S C -0.204 174.320 174.600 -0.126 0.000 1.326 363 S CA -0.572 57.609 58.200 -0.030 0.000 1.183 363 S CB 0.943 64.173 63.200 0.050 0.000 1.073 363 S HN 0.513 nan 8.310 nan 0.000 0.480 364 G N 0.842 109.598 108.800 -0.072 0.000 2.828 364 G HA2 0.629 4.595 3.960 0.010 0.000 0.244 364 G HA3 0.629 4.595 3.960 0.010 0.000 0.244 364 G C -0.277 174.592 174.900 -0.051 0.000 1.365 364 G CA -0.416 44.617 45.100 -0.112 0.000 1.041 364 G HN 0.675 nan 8.290 nan 0.000 0.560 365 T N -0.494 114.025 114.554 -0.058 0.000 4.314 365 T HA 0.239 4.595 4.350 0.010 0.000 0.234 365 T C 0.441 175.135 174.700 -0.011 0.000 0.954 365 T CA -0.402 61.684 62.100 -0.022 0.000 1.329 365 T CB -0.741 68.103 68.868 -0.040 0.000 0.883 365 T HN 0.911 nan 8.240 nan 0.000 0.577 366 R N 1.909 122.415 120.500 0.010 0.000 2.467 366 R HA -0.065 4.281 4.340 0.010 0.000 0.278 366 R C -0.044 176.271 176.300 0.024 0.000 0.971 366 R CA 0.376 56.490 56.100 0.024 0.000 1.080 366 R CB -0.084 30.238 30.300 0.037 0.000 0.855 366 R HN 0.261 nan 8.270 nan 0.000 0.429 367 K N -0.039 120.380 120.400 0.031 0.000 3.230 367 K HA -0.222 4.105 4.320 0.010 0.000 0.285 367 K C 0.505 177.124 176.600 0.030 0.000 1.196 367 K CA 1.731 58.035 56.287 0.028 0.000 0.838 367 K CB -1.438 31.062 32.500 -0.000 0.000 1.262 367 K HN 0.860 nan 8.250 nan 0.000 0.492 368 E N 0.911 121.124 120.200 0.022 0.000 2.077 368 E HA -0.186 4.170 4.350 0.010 0.000 0.193 368 E C 1.551 178.168 176.600 0.028 0.000 0.989 368 E CA 1.351 57.745 56.400 -0.010 0.000 0.800 368 E CB -0.042 29.592 29.700 -0.109 0.000 0.746 368 E HN 0.456 nan 8.360 nan 0.000 0.452 369 E N 0.705 120.958 120.200 0.087 0.000 2.149 369 E HA -0.262 4.094 4.350 0.010 0.000 0.215 369 E C 2.030 178.673 176.600 0.072 0.000 1.055 369 E CA 1.403 57.874 56.400 0.118 0.000 0.870 369 E CB -0.285 29.494 29.700 0.132 0.000 0.764 369 E HN 0.285 nan 8.360 nan 0.000 0.463 370 L N 0.191 121.445 121.223 0.052 0.000 2.478 370 L HA -0.071 4.275 4.340 0.010 0.000 0.223 370 L C 2.183 179.072 176.870 0.032 0.000 1.140 370 L CA -0.141 54.722 54.840 0.039 0.000 0.842 370 L CB 0.040 42.117 42.059 0.029 0.000 0.953 370 L HN 0.141 nan 8.230 nan 0.000 0.452 371 L N -0.687 120.554 121.223 0.029 0.000 2.341 371 L HA 0.071 4.417 4.340 0.010 0.000 0.214 371 L C 1.267 178.148 176.870 0.019 0.000 1.115 371 L CA 0.910 55.763 54.840 0.022 0.000 0.820 371 L CB -0.204 41.865 42.059 0.017 0.000 0.944 371 L HN 0.262 nan 8.230 nan 0.000 0.452 372 T N -4.180 110.388 114.554 0.024 0.000 2.949 372 T HA 0.462 4.819 4.350 0.010 0.000 0.287 372 T C 0.322 175.047 174.700 0.041 0.000 1.034 372 T CA -0.553 61.564 62.100 0.029 0.000 1.018 372 T CB 0.855 69.736 68.868 0.022 0.000 1.135 372 T HN 0.040 nan 8.240 nan 0.000 0.532 373 T N 1.595 116.176 114.554 0.045 0.000 2.802 373 T HA 0.085 4.441 4.350 0.010 0.000 0.305 373 T C 1.375 176.113 174.700 0.064 0.000 1.053 373 T CA -0.361 61.769 62.100 0.050 0.000 1.058 373 T CB 0.311 69.209 68.868 0.051 0.000 0.988 373 T HN 0.684 nan 8.240 nan 0.000 0.539 374 Q N 0.152 119.988 119.800 0.061 0.000 2.376 374 Q HA -0.105 4.241 4.340 0.010 0.000 0.211 374 Q C 1.568 177.617 176.000 0.082 0.000 0.986 374 Q CA 1.460 57.304 55.803 0.068 0.000 0.886 374 Q CB 0.046 28.816 28.738 0.054 0.000 0.927 374 Q HN 0.659 nan 8.270 nan 0.000 0.457 375 E N -1.658 118.592 120.200 0.084 0.000 2.676 375 E HA 0.011 4.367 4.350 0.010 0.000 0.225 375 E C 0.704 177.365 176.600 0.101 0.000 0.944 375 E CA -0.082 56.375 56.400 0.095 0.000 1.156 375 E CB 0.428 30.182 29.700 0.090 0.000 1.117 375 E HN 0.301 nan 8.360 nan 0.000 0.523 376 E N 0.987 121.240 120.200 0.088 0.000 2.204 376 E HA -0.154 4.202 4.350 0.010 0.000 0.194 376 E C 1.909 178.550 176.600 0.068 0.000 0.989 376 E CA 0.841 57.287 56.400 0.077 0.000 0.824 376 E CB 0.156 29.892 29.700 0.059 0.000 0.756 376 E HN 0.195 nan 8.360 nan 0.000 0.477 377 L N -1.012 120.264 121.223 0.087 0.000 2.375 377 L HA 0.141 4.487 4.340 0.010 0.000 0.215 377 L C 2.219 179.209 176.870 0.200 0.000 1.108 377 L CA 0.753 55.648 54.840 0.091 0.000 0.830 377 L CB -0.369 41.769 42.059 0.132 0.000 0.959 377 L HN -0.091 nan 8.230 nan 0.000 0.457 378 Q N 1.750 121.664 119.800 0.190 0.000 2.119 378 Q HA -0.146 4.200 4.340 0.010 0.000 0.201 378 Q C 1.958 178.028 176.000 0.117 0.000 0.972 378 Q CA 1.963 57.879 55.803 0.188 0.000 0.847 378 Q CB -0.117 28.697 28.738 0.126 0.000 0.903 378 Q HN 0.785 nan 8.270 nan 0.000 0.433 379 K N -1.348 119.089 120.400 0.063 0.000 2.444 379 K HA 0.080 4.406 4.320 0.010 0.000 0.193 379 K C 1.492 178.015 176.600 -0.129 0.000 1.024 379 K CA 0.373 56.625 56.287 -0.059 0.000 1.077 379 K CB 0.116 32.656 32.500 0.066 0.000 0.833 379 K HN 0.196 nan 8.250 nan 0.000 0.517 380 M N -0.483 119.101 119.600 -0.026 0.000 2.567 380 M HA 0.120 4.606 4.480 0.010 0.000 0.261 380 M C 0.810 177.088 176.300 -0.038 0.000 1.180 380 M CA 0.347 55.612 55.300 -0.058 0.000 1.143 380 M CB 0.328 32.874 32.600 -0.091 0.000 1.319 380 M HN 0.271 nan 8.290 nan 0.000 0.490 381 W N 1.119 122.395 121.300 -0.041 0.000 2.937 381 W HA -0.032 4.634 4.660 0.010 0.000 0.245 381 W C 1.539 178.036 176.519 -0.038 0.000 1.306 381 W CA 0.536 57.872 57.345 -0.015 0.000 1.470 381 W CB 0.002 29.458 29.460 -0.006 0.000 1.132 381 W HN 0.216 nan 8.180 nan 0.000 0.675 382 I N -0.217 120.387 120.570 0.057 0.000 2.163 382 I HA -0.267 3.909 4.170 0.010 0.000 0.240 382 I C 2.341 178.455 176.117 -0.004 0.000 1.081 382 I CA 1.195 62.453 61.300 -0.070 0.000 1.353 382 I CB -1.613 36.111 38.000 -0.460 0.000 1.054 382 I HN -0.068 nan 8.210 nan 0.000 0.407 383 L N 0.383 121.587 121.223 -0.032 0.000 2.141 383 L HA -0.153 4.193 4.340 0.010 0.000 0.209 383 L C 2.685 179.646 176.870 0.152 0.000 1.094 383 L CA 1.054 55.925 54.840 0.053 0.000 0.763 383 L CB -0.207 41.852 42.059 0.001 0.000 0.908 383 L HN 0.065 nan 8.230 nan 0.000 0.437 384 R N 0.078 120.694 120.500 0.194 0.000 2.189 384 R HA -0.112 4.234 4.340 0.010 0.000 0.223 384 R C 1.934 178.422 176.300 0.312 0.000 1.092 384 R CA 1.263 57.515 56.100 0.252 0.000 0.989 384 R CB -0.071 30.303 30.300 0.123 0.000 0.876 384 R HN 0.271 nan 8.270 nan 0.000 0.457 385 K N -0.219 120.360 120.400 0.298 0.000 2.356 385 K HA 0.112 4.439 4.320 0.010 0.000 0.195 385 K C 0.507 177.273 176.600 0.276 0.000 1.037 385 K CA 0.615 57.083 56.287 0.302 0.000 1.014 385 K CB 0.412 33.026 32.500 0.191 0.000 0.815 385 K HN 0.296 nan 8.250 nan 0.000 0.507 386 I N -1.617 119.079 120.570 0.210 0.000 3.376 386 I HA 0.216 4.392 4.170 0.010 0.000 0.347 386 I C 0.404 176.595 176.117 0.124 0.000 1.453 386 I CA -0.188 61.206 61.300 0.157 0.000 1.044 386 I CB 0.398 38.465 38.000 0.112 0.000 1.668 386 I HN -0.133 nan 8.210 nan 0.000 0.490 387 I N 0.486 121.143 120.570 0.145 0.000 4.312 387 I HA 0.074 4.250 4.170 0.010 0.000 0.324 387 I C 2.007 178.116 176.117 -0.013 0.000 1.298 387 I CA 0.593 61.919 61.300 0.044 0.000 1.231 387 I CB -0.555 37.491 38.000 0.077 0.000 1.152 387 I HN 0.381 nan 8.210 nan 0.000 0.421 388 H N 2.340 121.446 119.070 0.061 0.000 2.319 388 H HA -0.070 4.492 4.556 0.010 0.000 0.299 388 H C -0.403 174.936 175.328 0.019 0.000 1.092 388 H CA 2.053 58.126 56.048 0.041 0.000 1.302 388 H CB -1.725 28.061 29.762 0.039 0.000 1.373 388 H HN 0.309 nan 8.280 nan 0.000 0.497 389 P HA -0.058 nan 4.420 nan 0.000 0.229 389 P C 0.365 177.669 177.300 0.006 0.000 1.160 389 P CA 0.577 63.708 63.100 0.051 0.000 0.777 389 P CB 0.218 31.936 31.700 0.030 0.000 0.814 390 M N 0.077 119.675 119.600 -0.004 0.000 2.242 390 M HA 0.379 4.865 4.480 0.010 0.000 0.344 390 M C 1.082 177.372 176.300 -0.017 0.000 1.140 390 M CA -0.119 55.157 55.300 -0.040 0.000 1.160 390 M CB 1.037 33.605 32.600 -0.053 0.000 1.491 390 M HN -0.092 nan 8.290 nan 0.000 0.459 391 G N 1.321 110.108 108.800 -0.023 0.000 2.580 391 G HA2 0.097 4.063 3.960 0.010 0.000 0.225 391 G HA3 0.097 4.063 3.960 0.010 0.000 0.225 391 G C 0.186 175.087 174.900 0.002 0.000 1.521 391 G CA 0.112 45.206 45.100 -0.009 0.000 1.068 391 G HN 0.786 nan 8.290 nan 0.000 0.564 392 E N -1.207 118.995 120.200 0.004 0.000 2.176 392 E HA 0.063 4.419 4.350 0.010 0.000 0.194 392 E C 2.446 179.053 176.600 0.013 0.000 0.947 392 E CA 0.539 56.946 56.400 0.011 0.000 0.960 392 E CB -0.204 29.501 29.700 0.007 0.000 1.002 392 E HN 0.410 nan 8.360 nan 0.000 0.479 393 I N -1.120 119.452 120.570 0.004 0.000 2.761 393 I HA 0.127 4.303 4.170 0.010 0.000 0.261 393 I C 0.504 176.624 176.117 0.004 0.000 1.198 393 I CA 0.946 62.245 61.300 -0.001 0.000 1.482 393 I CB 0.019 38.011 38.000 -0.013 0.000 1.100 393 I HN -0.115 nan 8.210 nan 0.000 0.445 394 D N 1.808 122.210 120.400 0.004 0.000 2.434 394 D HA 0.293 4.939 4.640 0.010 0.000 0.232 394 D C 1.483 177.791 176.300 0.014 0.000 1.166 394 D CA 0.509 54.513 54.000 0.006 0.000 0.830 394 D CB 1.165 41.959 40.800 -0.010 0.000 0.960 394 D HN 0.563 nan 8.370 nan 0.000 0.497 395 A N -0.286 122.552 122.820 0.029 0.000 2.211 395 A HA 0.119 4.445 4.320 0.010 0.000 0.208 395 A C 1.860 179.483 177.584 0.064 0.000 1.250 395 A CA -0.044 52.019 52.037 0.043 0.000 0.935 395 A CB 0.346 19.364 19.000 0.030 0.000 0.982 395 A HN 0.034 nan 8.150 nan 0.000 0.490 396 M N 0.093 119.722 119.600 0.049 0.000 2.435 396 M HA 0.069 4.556 4.480 0.010 0.000 0.265 396 M C 1.484 177.810 176.300 0.042 0.000 1.104 396 M CA 1.024 56.346 55.300 0.037 0.000 1.140 396 M CB -0.800 31.821 32.600 0.034 0.000 1.372 396 M HN 0.521 nan 8.290 nan 0.000 0.456 397 E N -0.681 119.555 120.200 0.060 0.000 2.150 397 E HA -0.200 4.156 4.350 0.010 0.000 0.193 397 E C 1.564 178.225 176.600 0.101 0.000 0.985 397 E CA 1.009 57.448 56.400 0.064 0.000 0.814 397 E CB -0.176 29.560 29.700 0.061 0.000 0.752 397 E HN 0.326 nan 8.360 nan 0.000 0.466 398 F N 0.635 120.566 119.950 -0.032 0.000 2.502 398 F HA 0.024 4.557 4.527 0.010 0.000 0.298 398 F C 1.502 177.272 175.800 -0.049 0.000 1.111 398 F CA 0.751 58.730 58.000 -0.035 0.000 1.445 398 F CB 0.235 39.211 39.000 -0.040 0.000 1.081 398 F HN -0.090 nan 8.300 nan 0.000 0.558 399 L N -0.534 120.639 121.223 -0.083 0.000 2.591 399 L HA 0.038 4.384 4.340 0.010 0.000 0.228 399 L C 1.653 178.446 176.870 -0.127 0.000 1.133 399 L CA 0.254 54.992 54.840 -0.169 0.000 0.880 399 L CB -0.108 41.871 42.059 -0.133 0.000 1.033 399 L HN 0.148 nan 8.230 nan 0.000 0.450 400 I N -1.205 119.310 120.570 -0.090 0.000 2.947 400 I HA -0.055 4.122 4.170 0.010 0.000 0.263 400 I C 1.920 177.992 176.117 -0.075 0.000 1.130 400 I CA 0.299 61.566 61.300 -0.055 0.000 1.448 400 I CB -0.129 37.864 38.000 -0.011 0.000 1.222 400 I HN 0.176 nan 8.210 nan 0.000 0.453 401 N N 1.384 120.029 118.700 -0.091 0.000 2.223 401 N HA -0.108 4.638 4.740 0.010 0.000 0.185 401 N C 1.076 176.504 175.510 -0.136 0.000 1.016 401 N CA 1.026 54.024 53.050 -0.087 0.000 0.863 401 N CB -0.069 38.387 38.487 -0.052 0.000 0.983 401 N HN 0.258 nan 8.380 nan 0.000 0.429 402 K N 0.779 121.026 120.400 -0.255 0.000 2.520 402 K HA 0.155 4.481 4.320 0.010 0.000 0.205 402 K C 1.032 177.540 176.600 -0.153 0.000 1.035 402 K CA 0.003 56.134 56.287 -0.261 0.000 1.188 402 K CB 0.358 32.549 32.500 -0.514 0.000 0.894 402 K HN 0.229 nan 8.250 nan 0.000 0.497 403 L N -1.807 119.353 121.223 -0.105 0.000 2.885 403 L HA 0.192 4.538 4.340 0.010 0.000 0.263 403 L C 1.698 178.549 176.870 -0.031 0.000 1.033 403 L CA 0.425 55.231 54.840 -0.057 0.000 1.051 403 L CB 0.047 42.071 42.059 -0.058 0.000 1.860 403 L HN -0.004 nan 8.230 nan 0.000 0.544 404 A N 0.120 122.920 122.820 -0.033 0.000 1.930 404 A HA -0.138 4.189 4.320 0.010 0.000 0.217 404 A C 1.858 179.435 177.584 -0.012 0.000 1.175 404 A CA 1.790 53.817 52.037 -0.016 0.000 0.627 404 A CB -0.387 18.605 19.000 -0.013 0.000 0.815 404 A HN 0.423 nan 8.150 nan 0.000 0.443 405 M N 0.473 120.063 119.600 -0.017 0.000 2.659 405 M HA 0.052 4.538 4.480 0.010 0.000 0.243 405 M C 0.837 177.133 176.300 -0.006 0.000 1.111 405 M CA 0.949 56.242 55.300 -0.011 0.000 1.070 405 M CB -0.350 32.242 32.600 -0.013 0.000 1.525 405 M HN 0.627 nan 8.290 nan 0.000 0.517 406 T N -4.018 110.534 114.554 -0.004 0.000 2.598 406 T HA 0.571 4.927 4.350 0.010 0.000 0.254 406 T C 0.581 175.285 174.700 0.007 0.000 0.889 406 T CA -0.873 61.230 62.100 0.005 0.000 1.091 406 T CB 2.227 71.104 68.868 0.015 0.000 1.437 406 T HN -0.013 nan 8.240 nan 0.000 0.542 407 K N -0.483 119.925 120.400 0.014 0.000 4.355 407 K HA 0.385 4.711 4.320 0.010 0.000 0.265 407 K C 1.661 178.274 176.600 0.021 0.000 1.289 407 K CA 0.352 56.647 56.287 0.014 0.000 1.755 407 K CB -0.058 32.447 32.500 0.008 0.000 2.770 407 K HN 0.759 nan 8.250 nan 0.000 0.626 408 T N -1.379 113.191 114.554 0.026 0.000 3.361 408 T HA 0.119 4.476 4.350 0.010 0.000 0.241 408 T C 1.367 176.100 174.700 0.055 0.000 0.998 408 T CA -0.107 62.014 62.100 0.035 0.000 1.215 408 T CB -0.450 68.434 68.868 0.025 0.000 1.196 408 T HN -0.067 nan 8.240 nan 0.000 0.376 409 N N 1.936 120.667 118.700 0.051 0.000 2.416 409 N HA 0.048 4.794 4.740 0.010 0.000 0.177 409 N C 0.662 176.241 175.510 0.116 0.000 1.036 409 N CA 0.818 53.916 53.050 0.079 0.000 0.901 409 N CB -0.196 38.319 38.487 0.047 0.000 0.976 409 N HN 0.451 nan 8.380 nan 0.000 0.444 410 D N 0.659 121.106 120.400 0.078 0.000 2.336 410 D HA -0.017 4.630 4.640 0.010 0.000 0.229 410 D C 0.486 176.862 176.300 0.127 0.000 1.061 410 D CA 0.206 54.264 54.000 0.097 0.000 0.875 410 D CB 0.040 40.859 40.800 0.032 0.000 0.904 410 D HN 0.108 nan 8.370 nan 0.000 0.525 411 D N -0.580 119.901 120.400 0.135 0.000 2.309 411 D HA -0.111 4.536 4.640 0.010 0.000 0.212 411 D C 1.121 177.553 176.300 0.220 0.000 0.968 411 D CA 0.581 54.659 54.000 0.130 0.000 0.882 411 D CB 0.146 41.007 40.800 0.101 0.000 0.918 411 D HN 0.267 nan 8.370 nan 0.000 0.503 412 F N -1.744 118.255 119.950 0.082 0.000 2.856 412 F HA 0.178 4.711 4.527 0.011 0.000 0.338 412 F C 1.351 177.200 175.800 0.082 0.000 1.005 412 F CA -0.465 57.574 58.000 0.064 0.000 1.155 412 F CB -0.005 39.026 39.000 0.050 0.000 1.010 412 F HN -0.270 nan 8.300 nan 0.000 0.587 413 F N 1.529 121.469 119.950 -0.016 0.000 2.216 413 F HA -0.084 4.449 4.527 0.010 0.000 0.300 413 F C 2.087 177.797 175.800 -0.151 0.000 1.085 413 F CA 2.069 60.019 58.000 -0.084 0.000 1.326 413 F CB 0.015 39.015 39.000 -0.001 0.000 1.027 413 F HN 0.061 nan 8.300 nan 0.000 0.497 414 E N -1.032 119.226 120.200 0.096 0.000 2.603 414 E HA 0.108 4.464 4.350 0.010 0.000 0.211 414 E C -0.075 176.489 176.600 -0.060 0.000 0.995 414 E CA -0.046 56.366 56.400 0.021 0.000 0.990 414 E CB 0.285 30.020 29.700 0.059 0.000 1.036 414 E HN 0.101 nan 8.360 nan 0.000 0.475 415 M N 1.586 121.104 119.600 -0.137 0.000 2.944 415 M HA 0.267 4.754 4.480 0.010 0.000 0.235 415 M C 0.025 176.177 176.300 -0.247 0.000 1.188 415 M CA 0.097 55.330 55.300 -0.112 0.000 0.688 415 M CB 0.413 33.012 32.600 -0.001 0.000 1.406 415 M HN 0.162 nan 8.290 nan 0.000 0.479 416 M N -0.839 118.565 119.600 -0.327 0.000 2.540 416 M HA 0.418 4.905 4.480 0.010 0.000 0.404 416 M C -0.407 175.813 176.300 -0.135 0.000 1.133 416 M CA -0.283 54.811 55.300 -0.343 0.000 0.900 416 M CB 0.776 32.925 32.600 -0.750 0.000 1.540 416 M HN 0.160 nan 8.290 nan 0.000 0.539 417 K N 0.000 120.351 120.400 -0.082 0.000 2.780 417 K HA 0.000 4.326 4.320 0.010 0.000 0.191 417 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 417 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543