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 1pvo_1_D 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 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.233 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.152 0.000 1.302 2 N N 1.272 119.976 118.700 0.006 0.000 2.346 2 N HA 0.340 5.083 4.740 0.004 0.000 0.289 2 N C -0.025 175.498 175.510 0.022 0.000 1.027 2 N CA -0.358 52.750 53.050 0.097 0.000 0.864 2 N CB 3.203 41.809 38.487 0.198 0.000 1.370 2 N HN 0.701 nan 8.380 nan 0.000 0.481 3 L N 3.819 125.048 121.223 0.011 0.000 2.051 3 L HA -0.155 4.188 4.340 0.004 0.000 0.214 3 L C 2.054 178.918 176.870 -0.010 0.000 1.076 3 L CA 2.029 56.849 54.840 -0.033 0.000 0.758 3 L CB -0.617 41.424 42.059 -0.030 0.000 0.890 3 L HN 0.719 nan 8.230 nan 0.000 0.433 4 T N -1.159 113.406 114.554 0.018 0.000 2.777 4 T HA -0.189 4.163 4.350 0.004 0.000 0.266 4 T C 1.743 176.446 174.700 0.005 0.000 1.040 4 T CA 1.577 63.687 62.100 0.016 0.000 1.141 4 T CB -0.090 68.795 68.868 0.028 0.000 0.868 4 T HN 0.422 nan 8.240 nan 0.000 0.444 5 E N 0.437 120.641 120.200 0.006 0.000 2.077 5 E HA -0.020 4.333 4.350 0.004 0.000 0.193 5 E C 2.122 178.711 176.600 -0.018 0.000 0.989 5 E CA 0.814 57.212 56.400 -0.003 0.000 0.800 5 E CB -0.240 29.461 29.700 0.002 0.000 0.746 5 E HN 0.384 nan 8.360 nan 0.000 0.452 6 L N 0.729 121.934 121.223 -0.031 0.000 2.083 6 L HA -0.186 4.157 4.340 0.004 0.000 0.209 6 L C 2.243 179.093 176.870 -0.032 0.000 1.083 6 L CA 1.433 56.246 54.840 -0.046 0.000 0.752 6 L CB -0.274 41.741 42.059 -0.073 0.000 0.899 6 L HN 0.179 nan 8.230 nan 0.000 0.433 7 K N -1.985 118.401 120.400 -0.023 0.000 2.374 7 K HA 0.019 4.341 4.320 0.004 0.000 0.196 7 K C 0.544 177.135 176.600 -0.015 0.000 1.023 7 K CA 0.182 56.459 56.287 -0.016 0.000 1.103 7 K CB 0.153 32.648 32.500 -0.010 0.000 0.848 7 K HN 0.131 nan 8.250 nan 0.000 0.528 8 N N 1.938 120.630 118.700 -0.014 0.000 2.279 8 N HA 0.001 4.743 4.740 0.004 0.000 0.226 8 N C -0.754 174.748 175.510 -0.013 0.000 1.126 8 N CA 0.228 53.270 53.050 -0.013 0.000 0.846 8 N CB 1.210 39.692 38.487 -0.008 0.000 1.050 8 N HN 0.406 nan 8.380 nan 0.000 0.502 9 T N -1.158 113.387 114.554 -0.016 0.000 2.829 9 T HA 0.529 4.881 4.350 0.004 0.000 0.280 9 T C -2.856 171.835 174.700 -0.014 0.000 0.999 9 T CA -2.131 59.959 62.100 -0.015 0.000 0.983 9 T CB 2.038 70.895 68.868 -0.018 0.000 0.968 9 T HN -0.214 nan 8.240 nan 0.000 0.446 10 P HA 0.009 nan 4.420 nan 0.000 0.267 10 P C 1.221 178.514 177.300 -0.011 0.000 1.195 10 P CA -0.297 62.796 63.100 -0.012 0.000 0.773 10 P CB 0.395 32.089 31.700 -0.010 0.000 0.837 11 V N 1.685 121.593 119.914 -0.010 0.000 2.343 11 V HA -0.256 3.867 4.120 0.004 0.000 0.247 11 V C 2.270 178.360 176.094 -0.006 0.000 1.051 11 V CA 2.551 64.846 62.300 -0.008 0.000 1.036 11 V CB -1.564 30.254 31.823 -0.008 0.000 0.654 11 V HN 0.690 nan 8.190 nan 0.000 0.451 12 S N 0.285 115.981 115.700 -0.006 0.000 2.359 12 S HA -0.320 4.153 4.470 0.004 0.000 0.224 12 S C 1.884 176.481 174.600 -0.005 0.000 1.035 12 S CA 1.801 59.998 58.200 -0.005 0.000 1.018 12 S CB -0.601 62.596 63.200 -0.005 0.000 0.876 12 S HN 0.653 nan 8.310 nan 0.000 0.448 13 E N 1.049 121.244 120.200 -0.007 0.000 2.130 13 E HA -0.086 4.267 4.350 0.004 0.000 0.196 13 E C 2.021 178.615 176.600 -0.010 0.000 0.998 13 E CA 1.360 57.755 56.400 -0.009 0.000 0.806 13 E CB -0.311 29.382 29.700 -0.011 0.000 0.738 13 E HN 0.529 nan 8.360 nan 0.000 0.459 14 L N 0.064 121.281 121.223 -0.011 0.000 2.072 14 L HA -0.140 4.202 4.340 0.004 0.000 0.205 14 L C 2.316 179.182 176.870 -0.006 0.000 1.079 14 L CA 0.733 55.565 54.840 -0.012 0.000 0.752 14 L CB -0.276 41.776 42.059 -0.011 0.000 0.906 14 L HN 0.208 nan 8.230 nan 0.000 0.436 15 I N -0.543 120.026 120.570 -0.002 0.000 2.179 15 I HA -0.278 3.895 4.170 0.004 0.000 0.242 15 I C 2.518 178.636 176.117 0.001 0.000 1.088 15 I CA 1.456 62.757 61.300 0.002 0.000 1.357 15 I CB -0.536 37.465 38.000 0.002 0.000 1.051 15 I HN 0.236 nan 8.210 nan 0.000 0.409 16 T N 1.397 115.950 114.554 -0.001 0.000 2.580 16 T HA -0.255 4.098 4.350 0.004 0.000 0.265 16 T C 1.987 176.687 174.700 -0.000 0.000 1.063 16 T CA 1.586 63.685 62.100 -0.000 0.000 1.170 16 T CB -0.585 68.282 68.868 -0.002 0.000 0.863 16 T HN 0.242 nan 8.240 nan 0.000 0.418 17 L N 0.399 121.619 121.223 -0.004 0.000 2.010 17 L HA -0.222 4.121 4.340 0.004 0.000 0.219 17 L C 2.750 179.621 176.870 0.001 0.000 1.077 17 L CA 2.017 56.853 54.840 -0.007 0.000 0.773 17 L CB -0.843 41.205 42.059 -0.019 0.000 0.892 17 L HN 0.453 nan 8.230 nan 0.000 0.436 18 G N -1.672 107.129 108.800 0.001 0.000 2.402 18 G HA2 -0.231 3.732 3.960 0.004 0.000 0.216 18 G HA3 -0.231 3.732 3.960 0.004 0.000 0.216 18 G C 1.331 176.240 174.900 0.014 0.000 1.162 18 G CA 0.713 45.819 45.100 0.009 0.000 0.777 18 G HN 0.469 nan 8.290 nan 0.000 0.539 19 E N 0.843 121.050 120.200 0.011 0.000 2.058 19 E HA -0.113 4.240 4.350 0.004 0.000 0.194 19 E C 0.963 177.570 176.600 0.012 0.000 0.997 19 E CA 0.895 57.302 56.400 0.011 0.000 0.801 19 E CB -0.060 29.645 29.700 0.008 0.000 0.746 19 E HN 0.252 nan 8.360 nan 0.000 0.450 20 N N -0.047 118.660 118.700 0.011 0.000 2.652 20 N HA 0.061 4.804 4.740 0.004 0.000 0.259 20 N C 0.231 175.752 175.510 0.019 0.000 1.240 20 N CA 0.560 53.618 53.050 0.013 0.000 0.951 20 N CB 0.347 38.841 38.487 0.010 0.000 1.281 20 N HN 0.222 nan 8.380 nan 0.000 0.507 21 M N -1.991 117.622 119.600 0.021 0.000 2.314 21 M HA 0.192 4.674 4.480 0.004 0.000 0.383 21 M C 0.613 176.926 176.300 0.022 0.000 0.984 21 M CA -0.056 55.261 55.300 0.029 0.000 0.982 21 M CB 1.188 33.813 32.600 0.041 0.000 1.745 21 M HN 0.189 nan 8.290 nan 0.000 0.600 22 G N 1.732 110.543 108.800 0.017 0.000 2.131 22 G HA2 -0.195 3.768 3.960 0.004 0.000 0.223 22 G HA3 -0.195 3.768 3.960 0.004 0.000 0.223 22 G C -0.247 174.662 174.900 0.016 0.000 0.990 22 G CA -0.391 44.717 45.100 0.014 0.000 0.671 22 G HN 0.367 nan 8.290 nan 0.000 0.521 23 L N 1.773 123.007 121.223 0.019 0.000 2.255 23 L HA 0.385 4.728 4.340 0.004 0.000 0.289 23 L C 0.926 177.807 176.870 0.018 0.000 1.046 23 L CA -0.832 54.021 54.840 0.022 0.000 0.816 23 L CB 0.642 42.717 42.059 0.027 0.000 1.197 23 L HN 0.248 nan 8.230 nan 0.000 0.427 24 E N 3.058 123.268 120.200 0.017 0.000 2.855 24 E HA 0.103 4.456 4.350 0.004 0.000 0.259 24 E C -0.173 176.436 176.600 0.015 0.000 1.390 24 E CA -0.791 55.618 56.400 0.014 0.000 1.069 24 E CB 0.225 29.932 29.700 0.012 0.000 1.172 24 E HN 0.434 nan 8.360 nan 0.000 0.668 25 N N 1.081 119.787 118.700 0.011 0.000 2.524 25 N HA -0.184 4.559 4.740 0.004 0.000 0.329 25 N C 0.265 175.783 175.510 0.014 0.000 1.153 25 N CA 0.666 53.722 53.050 0.010 0.000 0.804 25 N CB -0.270 38.222 38.487 0.008 0.000 1.031 25 N HN 0.312 nan 8.380 nan 0.000 0.574 26 L N -2.432 118.799 121.223 0.013 0.000 3.826 26 L HA 0.415 4.758 4.340 0.004 0.000 0.362 26 L C 1.395 178.272 176.870 0.011 0.000 1.235 26 L CA -0.089 54.761 54.840 0.016 0.000 1.207 26 L CB -0.484 41.590 42.059 0.025 0.000 1.518 26 L HN 0.230 nan 8.230 nan 0.000 0.628 27 A N 0.864 123.688 122.820 0.007 0.000 2.019 27 A HA 0.019 4.342 4.320 0.004 0.000 0.219 27 A C 2.098 179.683 177.584 0.002 0.000 1.164 27 A CA 1.314 53.354 52.037 0.004 0.000 0.644 27 A CB -0.346 18.656 19.000 0.003 0.000 0.805 27 A HN 0.486 nan 8.150 nan 0.000 0.449 28 R N -1.269 119.232 120.500 0.002 0.000 2.468 28 R HA 0.330 4.673 4.340 0.004 0.000 0.280 28 R C -0.200 176.100 176.300 -0.001 0.000 0.963 28 R CA -0.239 55.860 56.100 -0.001 0.000 1.083 28 R CB 0.102 30.401 30.300 -0.002 0.000 1.200 28 R HN 0.453 nan 8.270 nan 0.000 0.541 29 M N 1.268 120.870 119.600 0.003 0.000 2.255 29 M HA 0.208 4.691 4.480 0.004 0.000 0.336 29 M C 0.393 176.694 176.300 0.001 0.000 1.135 29 M CA -0.004 55.298 55.300 0.004 0.000 1.145 29 M CB 0.862 33.471 32.600 0.014 0.000 1.473 29 M HN -0.098 nan 8.290 nan 0.000 0.462 30 R N 1.415 121.913 120.500 -0.003 0.000 2.590 30 R HA 0.019 4.362 4.340 0.004 0.000 0.274 30 R C 1.111 177.413 176.300 0.004 0.000 1.061 30 R CA -0.129 55.968 56.100 -0.006 0.000 1.081 30 R CB 0.483 30.775 30.300 -0.013 0.000 0.984 30 R HN 0.650 nan 8.270 nan 0.000 0.448 31 K N 2.521 122.921 120.400 0.001 0.000 2.034 31 K HA -0.337 3.986 4.320 0.004 0.000 0.214 31 K C 1.513 178.124 176.600 0.018 0.000 1.051 31 K CA 2.244 58.534 56.287 0.005 0.000 0.931 31 K CB 0.107 32.605 32.500 -0.003 0.000 0.715 31 K HN 0.507 nan 8.250 nan 0.000 0.446 32 Q N 0.639 120.451 119.800 0.019 0.000 2.096 32 Q HA -0.166 4.176 4.340 0.004 0.000 0.204 32 Q C 1.850 177.896 176.000 0.077 0.000 0.982 32 Q CA 1.942 57.770 55.803 0.042 0.000 0.850 32 Q CB -0.109 28.648 28.738 0.032 0.000 0.901 32 Q HN 0.387 nan 8.270 nan 0.000 0.422 33 D N 0.285 120.715 120.400 0.050 0.000 2.149 33 D HA -0.144 4.499 4.640 0.004 0.000 0.198 33 D C 1.842 178.212 176.300 0.116 0.000 0.990 33 D CA 0.988 55.029 54.000 0.069 0.000 0.839 33 D CB -0.108 40.703 40.800 0.017 0.000 0.948 33 D HN 0.291 nan 8.370 nan 0.000 0.460 34 I N 0.671 121.283 120.570 0.071 0.000 2.142 34 I HA -0.253 3.920 4.170 0.004 0.000 0.240 34 I C 2.455 178.609 176.117 0.062 0.000 1.078 34 I CA 0.723 62.058 61.300 0.059 0.000 1.343 34 I CB -0.199 37.818 38.000 0.029 0.000 1.046 34 I HN -0.082 nan 8.210 nan 0.000 0.405 35 I N 0.133 120.732 120.570 0.049 0.000 2.145 35 I HA -0.372 3.800 4.170 0.004 0.000 0.244 35 I C 2.450 178.574 176.117 0.012 0.000 1.075 35 I CA 1.805 63.113 61.300 0.013 0.000 1.332 35 I CB -0.393 37.611 38.000 0.007 0.000 1.033 35 I HN 0.136 nan 8.210 nan 0.000 0.410 36 F N 1.174 121.105 119.950 -0.032 0.000 2.126 36 F HA -0.287 4.243 4.527 0.005 0.000 0.299 36 F C 2.408 178.249 175.800 0.069 0.000 1.096 36 F CA 1.518 59.524 58.000 0.010 0.000 1.255 36 F CB -0.329 38.705 39.000 0.057 0.000 0.997 36 F HN 0.040 nan 8.300 nan 0.000 0.479 37 A N 0.414 123.338 122.820 0.174 0.000 1.877 37 A HA -0.146 4.176 4.320 0.004 0.000 0.216 37 A C 2.256 179.853 177.584 0.022 0.000 1.186 37 A CA 1.897 53.998 52.037 0.107 0.000 0.620 37 A CB -1.153 17.913 19.000 0.110 0.000 0.822 37 A HN 0.459 nan 8.150 nan 0.000 0.443 38 I N -0.307 120.261 120.570 -0.003 0.000 2.226 38 I HA -0.258 3.915 4.170 0.004 0.000 0.245 38 I C 2.383 178.484 176.117 -0.026 0.000 1.100 38 I CA 0.943 62.232 61.300 -0.017 0.000 1.374 38 I CB -0.312 37.663 38.000 -0.041 0.000 1.057 38 I HN 0.313 nan 8.210 nan 0.000 0.413 39 L N 0.414 121.561 121.223 -0.126 0.000 1.948 39 L HA -0.247 4.096 4.340 0.004 0.000 0.212 39 L C 2.655 179.607 176.870 0.136 0.000 1.074 39 L CA 1.503 56.258 54.840 -0.141 0.000 0.753 39 L CB -0.781 40.829 42.059 -0.749 0.000 0.888 39 L HN 0.161 nan 8.230 nan 0.000 0.432 40 K N -0.355 120.123 120.400 0.130 0.000 2.173 40 K HA -0.262 4.061 4.320 0.004 0.000 0.207 40 K C 2.167 178.793 176.600 0.044 0.000 1.046 40 K CA 1.564 57.895 56.287 0.073 0.000 0.929 40 K CB 0.024 32.457 32.500 -0.112 0.000 0.720 40 K HN 0.298 nan 8.250 nan 0.000 0.453 41 Q N -0.851 118.979 119.800 0.051 0.000 2.302 41 Q HA -0.084 4.258 4.340 0.004 0.000 0.202 41 Q C 1.588 177.631 176.000 0.071 0.000 0.936 41 Q CA 0.825 56.658 55.803 0.048 0.000 0.886 41 Q CB 0.089 28.855 28.738 0.047 0.000 0.986 41 Q HN 0.503 nan 8.270 nan 0.000 0.487 42 H N -0.442 118.627 119.070 -0.003 0.000 2.547 42 H HA 0.188 4.746 4.556 0.004 0.000 0.266 42 H C 0.145 175.473 175.328 0.001 0.000 0.988 42 H CA 0.379 56.422 56.048 -0.008 0.000 1.147 42 H CB 0.451 30.200 29.762 -0.022 0.000 1.365 42 H HN 0.051 nan 8.280 nan 0.000 0.589 43 A N 1.391 124.217 122.820 0.010 0.000 2.558 43 A HA -0.021 4.301 4.320 0.004 0.000 0.235 43 A C 1.662 179.186 177.584 -0.101 0.000 1.677 43 A CA 0.266 52.280 52.037 -0.038 0.000 1.531 43 A CB -0.492 18.495 19.000 -0.022 0.000 0.841 43 A HN 0.288 nan 8.150 nan 0.000 0.631 44 K N 0.058 120.345 120.400 -0.189 0.000 2.274 44 K HA 0.056 4.379 4.320 0.004 0.000 0.219 44 K C 1.125 177.624 176.600 -0.168 0.000 1.058 44 K CA 0.854 57.041 56.287 -0.167 0.000 0.920 44 K CB 0.047 32.438 32.500 -0.183 0.000 1.124 44 K HN 0.496 nan 8.250 nan 0.000 0.464 45 S N 1.596 117.148 115.700 -0.247 0.000 3.024 45 S HA 0.172 4.645 4.470 0.004 0.000 0.316 45 S C 0.128 174.647 174.600 -0.134 0.000 1.197 45 S CA -0.516 57.582 58.200 -0.171 0.000 1.097 45 S CB -0.368 62.734 63.200 -0.164 0.000 1.471 45 S HN 0.340 nan 8.310 nan 0.000 0.543 46 G N 2.282 111.027 108.800 -0.093 0.000 2.354 46 G HA2 0.405 4.368 3.960 0.004 0.000 0.266 46 G HA3 0.405 4.368 3.960 0.004 0.000 0.266 46 G C 0.210 175.072 174.900 -0.063 0.000 1.242 46 G CA -0.377 44.681 45.100 -0.070 0.000 0.923 46 G HN 0.927 nan 8.290 nan 0.000 0.476 47 E N 0.982 121.137 120.200 -0.075 0.000 4.307 47 E HA -0.152 4.201 4.350 0.004 0.000 0.363 47 E C 0.288 176.777 176.600 -0.185 0.000 0.671 47 E CA 0.606 56.949 56.400 -0.095 0.000 1.488 47 E CB -0.897 28.773 29.700 -0.050 0.000 1.792 47 E HN 0.598 nan 8.360 nan 0.000 0.355 48 D N 0.126 120.406 120.400 -0.200 0.000 2.323 48 D HA 0.089 4.731 4.640 0.004 0.000 0.218 48 D C 0.857 176.818 176.300 -0.566 0.000 0.973 48 D CA 0.337 54.158 54.000 -0.298 0.000 0.890 48 D CB 0.263 41.028 40.800 -0.059 0.000 1.011 48 D HN 0.336 nan 8.370 nan 0.000 0.499 49 I N 1.889 122.272 120.570 -0.311 0.000 2.494 49 I HA 0.077 4.249 4.170 0.004 0.000 0.289 49 I C -0.158 175.761 176.117 -0.331 0.000 1.106 49 I CA -0.193 60.967 61.300 -0.234 0.000 1.369 49 I CB -0.197 37.795 38.000 -0.012 0.000 1.410 49 I HN -0.262 nan 8.210 nan 0.000 0.523 50 F N 4.172 124.141 119.950 0.032 0.000 2.378 50 F HA 0.793 5.322 4.527 0.004 0.000 0.325 50 F C 1.022 176.827 175.800 0.009 0.000 1.097 50 F CA -0.527 57.485 58.000 0.020 0.000 1.079 50 F CB 1.422 40.427 39.000 0.009 0.000 1.240 50 F HN 0.517 nan 8.300 nan 0.000 0.519 51 G N 0.227 109.158 108.800 0.218 0.000 2.692 51 G HA2 0.590 4.552 3.960 0.004 0.000 0.291 51 G HA3 0.590 4.552 3.960 0.004 0.000 0.291 51 G C -2.293 172.657 174.900 0.084 0.000 1.423 51 G CA -0.779 44.392 45.100 0.120 0.000 0.843 51 G HN 0.805 nan 8.290 nan 0.000 0.486 52 D N -2.049 118.388 120.400 0.061 0.000 2.694 52 D HA 0.721 5.364 4.640 0.004 0.000 0.260 52 D C -0.047 176.284 176.300 0.051 0.000 1.250 52 D CA 0.155 54.173 54.000 0.030 0.000 0.763 52 D CB 1.328 42.130 40.800 0.004 0.000 1.311 52 D HN 1.566 nan 8.370 nan 0.000 0.420 53 G N -1.077 107.744 108.800 0.035 0.000 2.324 53 G HA2 0.422 4.385 3.960 0.004 0.000 0.293 53 G HA3 0.422 4.385 3.960 0.004 0.000 0.293 53 G C -1.729 173.199 174.900 0.047 0.000 1.297 53 G CA -0.431 44.720 45.100 0.085 0.000 0.853 53 G HN 0.848 nan 8.290 nan 0.000 0.535 54 V N 0.635 120.597 119.914 0.079 0.000 2.439 54 V HA 0.566 4.689 4.120 0.004 0.000 0.282 54 V C 0.409 176.479 176.094 -0.040 0.000 1.039 54 V CA -0.625 61.656 62.300 -0.033 0.000 0.913 54 V CB 1.274 32.988 31.823 -0.182 0.000 0.983 54 V HN 0.814 nan 8.190 nan 0.000 0.460 55 L N 4.336 125.527 121.223 -0.052 0.000 2.367 55 L HA 0.409 4.751 4.340 0.004 0.000 0.275 55 L C 0.141 176.991 176.870 -0.033 0.000 1.129 55 L CA 0.651 55.473 54.840 -0.030 0.000 0.839 55 L CB 0.704 42.736 42.059 -0.045 0.000 1.133 55 L HN 0.842 nan 8.230 nan 0.000 0.453 56 E N 5.695 125.903 120.200 0.013 0.000 2.182 56 E HA 0.318 4.671 4.350 0.004 0.000 0.258 56 E C -1.129 175.479 176.600 0.014 0.000 0.879 56 E CA -0.599 55.810 56.400 0.015 0.000 0.754 56 E CB 0.908 30.637 29.700 0.047 0.000 1.162 56 E HN 0.669 nan 8.360 nan 0.000 0.419 57 I N 5.820 126.369 120.570 -0.034 0.000 2.379 57 I HA 0.113 4.286 4.170 0.004 0.000 0.290 57 I C 0.339 176.387 176.117 -0.116 0.000 1.063 57 I CA -0.235 61.011 61.300 -0.091 0.000 1.351 57 I CB 0.439 38.386 38.000 -0.088 0.000 1.410 57 I HN 0.466 nan 8.210 nan 0.000 0.505 58 L N 5.522 126.620 121.223 -0.208 0.000 2.479 58 L HA 0.097 4.440 4.340 0.004 0.000 0.248 58 L C 1.674 178.369 176.870 -0.292 0.000 1.205 58 L CA 0.032 54.730 54.840 -0.236 0.000 0.817 58 L CB 0.323 42.200 42.059 -0.302 0.000 1.162 58 L HN 0.540 nan 8.230 nan 0.000 0.486 59 Q N 0.283 119.962 119.800 -0.203 0.000 2.135 59 Q HA -0.181 4.162 4.340 0.004 0.000 0.204 59 Q C 1.324 177.222 176.000 -0.170 0.000 0.981 59 Q CA 1.546 57.266 55.803 -0.139 0.000 0.856 59 Q CB -0.183 28.517 28.738 -0.064 0.000 0.902 59 Q HN 0.598 nan 8.270 nan 0.000 0.425 60 D N -1.797 118.436 120.400 -0.279 0.000 2.312 60 D HA -0.011 4.631 4.640 0.004 0.000 0.211 60 D C 1.206 177.407 176.300 -0.165 0.000 0.964 60 D CA 1.162 55.058 54.000 -0.173 0.000 0.877 60 D CB 0.407 41.207 40.800 0.001 0.000 0.924 60 D HN 0.441 nan 8.370 nan 0.000 0.515 61 G N 0.551 109.159 108.800 -0.319 0.000 2.284 61 G HA2 -0.198 3.765 3.960 0.004 0.000 0.201 61 G HA3 -0.198 3.765 3.960 0.004 0.000 0.201 61 G C 0.287 175.096 174.900 -0.151 0.000 0.998 61 G CA -0.066 44.933 45.100 -0.167 0.000 0.651 61 G HN 0.339 nan 8.290 nan 0.000 0.489 62 F N 1.130 121.045 119.950 -0.059 0.000 2.370 62 F HA 0.850 5.379 4.527 0.004 0.000 0.319 62 F C 0.760 176.404 175.800 -0.260 0.000 1.129 62 F CA -0.917 56.966 58.000 -0.196 0.000 1.109 62 F CB 0.717 39.653 39.000 -0.107 0.000 1.262 62 F HN 0.341 nan 8.300 nan 0.000 0.534 63 G N -0.192 108.458 108.800 -0.251 0.000 3.042 63 G HA2 0.700 4.662 3.960 0.004 0.000 0.278 63 G HA3 0.700 4.662 3.960 0.004 0.000 0.278 63 G C -2.340 172.262 174.900 -0.498 0.000 1.371 63 G CA -0.932 44.016 45.100 -0.253 0.000 1.009 63 G HN 0.528 nan 8.290 nan 0.000 0.523 64 F N -0.286 119.660 119.950 -0.006 0.000 2.585 64 F HA 0.388 4.917 4.527 0.004 0.000 0.319 64 F C 0.105 175.907 175.800 0.002 0.000 1.165 64 F CA -0.601 57.400 58.000 0.002 0.000 0.949 64 F CB 2.193 41.199 39.000 0.010 0.000 1.218 64 F HN 0.134 nan 8.300 nan 0.000 0.453 65 L N 5.426 126.760 121.223 0.184 0.000 2.530 65 L HA 0.321 4.664 4.340 0.004 0.000 0.273 65 L C 0.294 177.281 176.870 0.195 0.000 1.141 65 L CA 0.156 55.081 54.840 0.141 0.000 0.905 65 L CB 0.019 42.137 42.059 0.099 0.000 1.202 65 L HN 0.578 nan 8.230 nan 0.000 0.473 66 R N 1.999 122.609 120.500 0.184 0.000 2.732 66 R HA 0.501 4.844 4.340 0.004 0.000 0.278 66 R C -0.296 176.194 176.300 0.317 0.000 0.976 66 R CA -0.627 55.612 56.100 0.230 0.000 0.963 66 R CB 2.272 32.710 30.300 0.230 0.000 1.150 66 R HN 0.640 nan 8.270 nan 0.000 0.478 67 S N 0.102 115.958 115.700 0.259 0.000 2.454 67 S HA 0.340 4.812 4.470 0.004 0.000 0.306 67 S C 0.844 175.391 174.600 -0.088 0.000 1.100 67 S CA -0.468 57.823 58.200 0.152 0.000 1.087 67 S CB 1.940 65.185 63.200 0.075 0.000 1.019 67 S HN 0.723 nan 8.310 nan 0.000 0.480 68 A N 2.709 125.416 122.820 -0.188 0.000 1.978 68 A HA -0.143 4.180 4.320 0.004 0.000 0.220 68 A C 1.905 179.250 177.584 -0.398 0.000 1.170 68 A CA 1.838 53.489 52.037 -0.643 0.000 0.636 68 A CB -0.812 18.061 19.000 -0.213 0.000 0.810 68 A HN 1.007 nan 8.150 nan 0.000 0.448 69 D N -0.082 120.206 120.400 -0.187 0.000 2.317 69 D HA -0.066 4.576 4.640 0.004 0.000 0.211 69 D C 1.022 177.252 176.300 -0.116 0.000 0.966 69 D CA 1.338 55.266 54.000 -0.121 0.000 0.876 69 D CB -0.259 40.504 40.800 -0.061 0.000 0.927 69 D HN 0.423 nan 8.370 nan 0.000 0.519 70 S N -0.528 115.094 115.700 -0.130 0.000 2.582 70 S HA 0.198 4.670 4.470 0.004 0.000 0.234 70 S C 0.374 174.896 174.600 -0.130 0.000 0.961 70 S CA -0.388 57.755 58.200 -0.096 0.000 0.953 70 S CB 0.271 63.443 63.200 -0.047 0.000 0.800 70 S HN 0.115 nan 8.310 nan 0.000 0.471 71 S N 1.568 117.121 115.700 -0.245 0.000 3.628 71 S HA -0.218 4.255 4.470 0.004 0.000 0.373 71 S C -0.165 174.332 174.600 -0.172 0.000 0.968 71 S CA 0.500 58.527 58.200 -0.289 0.000 1.215 71 S CB -1.929 61.202 63.200 -0.115 0.000 0.912 71 S HN 0.702 nan 8.310 nan 0.000 0.495 72 Y N -4.186 116.128 120.300 0.024 0.000 4.236 72 Y HA -0.269 4.284 4.550 0.004 0.000 0.220 72 Y C 0.649 176.555 175.900 0.009 0.000 1.115 72 Y CA 0.700 58.816 58.100 0.025 0.000 1.811 72 Y CB -2.043 36.440 38.460 0.037 0.000 1.581 72 Y HN 0.638 nan 8.280 nan 0.000 0.643 73 L N 1.133 122.399 121.223 0.073 0.000 2.433 73 L HA 0.546 4.889 4.340 0.004 0.000 0.275 73 L C 0.967 177.853 176.870 0.026 0.000 1.128 73 L CA 0.083 54.943 54.840 0.033 0.000 0.875 73 L CB 0.409 42.464 42.059 -0.006 0.000 1.171 73 L HN 0.293 nan 8.230 nan 0.000 0.463 74 A N 4.164 126.987 122.820 0.006 0.000 2.603 74 A HA 0.438 4.760 4.320 0.004 0.000 0.235 74 A C 0.563 178.132 177.584 -0.024 0.000 1.035 74 A CA 0.790 52.802 52.037 -0.042 0.000 0.755 74 A CB -0.558 18.389 19.000 -0.088 0.000 0.954 74 A HN 1.016 nan 8.150 nan 0.000 0.511 75 G N 1.590 110.386 108.800 -0.007 0.000 2.677 75 G HA2 0.554 4.517 3.960 0.004 0.000 0.291 75 G HA3 0.554 4.517 3.960 0.004 0.000 0.291 75 G C -2.413 172.546 174.900 0.098 0.000 1.435 75 G CA -0.697 44.422 45.100 0.031 0.000 0.826 75 G HN 0.263 nan 8.290 nan 0.000 0.491 76 P HA -0.040 nan 4.420 nan 0.000 0.218 76 P C 0.661 178.076 177.300 0.192 0.000 1.146 76 P CA 1.470 64.526 63.100 -0.072 0.000 0.813 76 P CB 0.212 31.775 31.700 -0.228 0.000 0.778 77 D N -1.789 118.767 120.400 0.260 0.000 2.738 77 D HA 0.064 4.706 4.640 0.004 0.000 0.246 77 D C -0.543 175.923 176.300 0.276 0.000 1.270 77 D CA -0.419 53.777 54.000 0.327 0.000 0.833 77 D CB -0.754 40.161 40.800 0.192 0.000 1.040 77 D HN -0.001 nan 8.370 nan 0.000 0.487 78 D N 0.456 121.061 120.400 0.343 0.000 2.210 78 D HA 0.308 4.950 4.640 0.004 0.000 0.249 78 D C 0.342 176.928 176.300 0.477 0.000 1.062 78 D CA -0.444 53.742 54.000 0.311 0.000 0.891 78 D CB 1.724 42.607 40.800 0.138 0.000 1.186 78 D HN 0.163 nan 8.370 nan 0.000 0.432 79 I N 2.358 123.168 120.570 0.399 0.000 2.337 79 I HA 0.043 4.215 4.170 0.004 0.000 0.291 79 I C -0.074 176.232 176.117 0.315 0.000 1.046 79 I CA -0.752 60.770 61.300 0.369 0.000 1.324 79 I CB 0.288 38.427 38.000 0.231 0.000 1.409 79 I HN 0.264 nan 8.210 nan 0.000 0.494 80 Y N 7.846 128.239 120.300 0.155 0.000 2.496 80 Y HA 0.337 4.889 4.550 0.004 0.000 0.334 80 Y C -0.458 175.350 175.900 -0.154 0.000 1.080 80 Y CA -0.296 57.659 58.100 -0.241 0.000 1.355 80 Y CB 0.524 38.883 38.460 -0.170 0.000 1.193 80 Y HN 0.274 nan 8.280 nan 0.000 0.523 81 V N 7.193 126.605 119.914 -0.837 0.000 2.398 81 V HA 0.265 4.388 4.120 0.004 0.000 0.286 81 V C -0.020 175.522 176.094 -0.919 0.000 1.026 81 V CA -0.684 61.238 62.300 -0.631 0.000 0.868 81 V CB 1.107 32.750 31.823 -0.301 0.000 0.982 81 V HN 0.905 nan 8.190 nan 0.000 0.443 82 S N 5.318 120.651 115.700 -0.612 0.000 2.576 82 S HA 0.277 4.750 4.470 0.004 0.000 0.276 82 S C -1.554 172.964 174.600 -0.137 0.000 1.339 82 S CA -0.844 57.156 58.200 -0.335 0.000 1.039 82 S CB 1.177 64.364 63.200 -0.022 0.000 0.902 82 S HN 0.528 nan 8.310 nan 0.000 0.516 83 P HA -0.183 nan 4.420 nan 0.000 0.217 83 P C 1.818 179.116 177.300 -0.003 0.000 1.151 83 P CA 1.902 65.007 63.100 0.009 0.000 0.849 83 P CB -0.176 31.566 31.700 0.070 0.000 0.787 84 S N -1.140 114.563 115.700 0.005 0.000 2.387 84 S HA -0.189 4.284 4.470 0.004 0.000 0.226 84 S C 2.042 176.630 174.600 -0.020 0.000 1.026 84 S CA 0.916 59.112 58.200 -0.008 0.000 0.972 84 S CB -1.112 62.089 63.200 0.001 0.000 0.814 84 S HN 0.177 nan 8.310 nan 0.000 0.477 85 Q N 0.278 120.079 119.800 0.003 0.000 2.167 85 Q HA 0.109 4.452 4.340 0.004 0.000 0.202 85 Q C 2.109 178.176 176.000 0.113 0.000 0.970 85 Q CA 1.381 57.225 55.803 0.068 0.000 0.855 85 Q CB -0.305 28.482 28.738 0.082 0.000 0.911 85 Q HN 0.631 nan 8.270 nan 0.000 0.438 86 I N 0.057 120.648 120.570 0.035 0.000 2.353 86 I HA -0.248 3.924 4.170 0.004 0.000 0.248 86 I C 2.313 178.450 176.117 0.034 0.000 1.119 86 I CA 0.987 62.309 61.300 0.038 0.000 1.417 86 I CB -0.047 37.943 38.000 -0.017 0.000 1.078 86 I HN 0.110 nan 8.210 nan 0.000 0.421 87 R N 0.169 120.666 120.500 -0.005 0.000 2.090 87 R HA -0.129 4.213 4.340 0.004 0.000 0.228 87 R C 2.371 178.631 176.300 -0.067 0.000 1.110 87 R CA 0.989 57.073 56.100 -0.027 0.000 0.973 87 R CB -0.333 29.948 30.300 -0.032 0.000 0.869 87 R HN 0.195 nan 8.270 nan 0.000 0.440 88 R N 0.171 120.587 120.500 -0.141 0.000 2.120 88 R HA -0.103 4.239 4.340 0.004 0.000 0.234 88 R C 0.909 176.952 176.300 -0.429 0.000 1.123 88 R CA 1.519 57.415 56.100 -0.339 0.000 0.975 88 R CB -0.057 29.932 30.300 -0.518 0.000 0.866 88 R HN 0.094 nan 8.270 nan 0.000 0.446 89 F N -0.152 119.791 119.950 -0.012 0.000 2.682 89 F HA 0.330 4.859 4.527 0.004 0.000 0.308 89 F C 0.549 176.346 175.800 -0.004 0.000 1.093 89 F CA -0.455 57.540 58.000 -0.008 0.000 1.244 89 F CB 0.327 39.318 39.000 -0.014 0.000 1.052 89 F HN 0.048 nan 8.300 nan 0.000 0.573 90 N N 0.971 119.747 118.700 0.127 0.000 2.782 90 N HA -0.204 4.539 4.740 0.004 0.000 0.251 90 N C -0.103 175.457 175.510 0.083 0.000 1.101 90 N CA 0.320 53.420 53.050 0.083 0.000 0.764 90 N CB -1.233 37.301 38.487 0.079 0.000 1.122 90 N HN 0.218 nan 8.380 nan 0.000 0.561 91 L N 0.233 121.515 121.223 0.099 0.000 2.499 91 L HA 0.104 4.447 4.340 0.004 0.000 0.281 91 L C 1.138 178.025 176.870 0.029 0.000 1.234 91 L CA 0.805 55.681 54.840 0.061 0.000 0.839 91 L CB 0.362 42.452 42.059 0.052 0.000 1.104 91 L HN 0.120 nan 8.230 nan 0.000 0.500 92 R N 0.022 120.532 120.500 0.017 0.000 2.668 92 R HA 0.238 4.580 4.340 0.004 0.000 0.272 92 R C -0.776 175.523 176.300 -0.000 0.000 1.019 92 R CA -0.621 55.487 56.100 0.015 0.000 0.894 92 R CB 2.096 32.419 30.300 0.040 0.000 1.228 92 R HN 0.680 nan 8.270 nan 0.000 0.460 93 T N 0.252 114.804 114.554 -0.004 0.000 2.902 93 T HA 0.330 4.683 4.350 0.004 0.000 0.301 93 T C 1.027 175.719 174.700 -0.013 0.000 1.012 93 T CA 1.527 63.617 62.100 -0.016 0.000 1.151 93 T CB 0.622 69.482 68.868 -0.014 0.000 0.946 93 T HN 0.833 nan 8.240 nan 0.000 0.542 94 G N 3.707 112.479 108.800 -0.046 0.000 2.238 94 G HA2 -0.171 3.791 3.960 0.004 0.000 0.217 94 G HA3 -0.171 3.791 3.960 0.004 0.000 0.217 94 G C -0.157 174.712 174.900 -0.051 0.000 0.996 94 G CA -0.039 45.029 45.100 -0.054 0.000 0.632 94 G HN 0.795 nan 8.290 nan 0.000 0.503 95 D N 1.668 122.039 120.400 -0.048 0.000 2.424 95 D HA 0.443 5.085 4.640 0.004 0.000 0.244 95 D C 0.370 176.608 176.300 -0.103 0.000 1.134 95 D CA 0.739 54.699 54.000 -0.068 0.000 0.881 95 D CB 1.039 41.802 40.800 -0.061 0.000 1.191 95 D HN 0.087 nan 8.370 nan 0.000 0.445 96 T N 3.151 117.611 114.554 -0.156 0.000 2.794 96 T HA 0.389 4.742 4.350 0.004 0.000 0.304 96 T C 0.527 175.039 174.700 -0.314 0.000 0.973 96 T CA -0.351 61.616 62.100 -0.221 0.000 0.972 96 T CB -0.110 68.584 68.868 -0.289 0.000 0.952 96 T HN 0.146 nan 8.240 nan 0.000 0.509 97 I N 2.489 122.935 120.570 -0.206 0.000 2.362 97 I HA 0.338 4.510 4.170 0.004 0.000 0.289 97 I C 0.515 176.538 176.117 -0.158 0.000 0.994 97 I CA -0.322 60.858 61.300 -0.200 0.000 1.158 97 I CB 1.595 39.507 38.000 -0.147 0.000 1.315 97 I HN 0.450 nan 8.210 nan 0.000 0.451 98 S N 3.166 118.754 115.700 -0.186 0.000 2.681 98 S HA 0.954 5.427 4.470 0.004 0.000 0.299 98 S C 0.232 174.792 174.600 -0.066 0.000 1.113 98 S CA -0.110 58.020 58.200 -0.115 0.000 1.013 98 S CB 1.969 65.077 63.200 -0.153 0.000 1.076 98 S HN 0.942 nan 8.310 nan 0.000 0.534 99 G N 1.671 110.483 108.800 0.020 0.000 2.513 99 G HA2 0.225 4.188 3.960 0.004 0.000 0.182 99 G HA3 0.225 4.188 3.960 0.004 0.000 0.182 99 G C -2.026 173.014 174.900 0.233 0.000 1.190 99 G CA -0.726 44.425 45.100 0.085 0.000 0.987 99 G HN 0.558 nan 8.290 nan 0.000 0.479 100 K N 0.138 120.654 120.400 0.193 0.000 2.166 100 K HA 0.763 5.085 4.320 0.004 0.000 0.245 100 K C -0.420 176.247 176.600 0.112 0.000 0.967 100 K CA -0.612 55.769 56.287 0.156 0.000 0.863 100 K CB 2.363 34.921 32.500 0.097 0.000 1.107 100 K HN 0.782 nan 8.250 nan 0.000 0.436 101 I N -1.838 118.791 120.570 0.098 0.000 2.969 101 I HA 0.602 4.775 4.170 0.004 0.000 0.307 101 I C -1.112 175.111 176.117 0.176 0.000 1.149 101 I CA -1.416 59.981 61.300 0.161 0.000 1.008 101 I CB 2.384 40.511 38.000 0.212 0.000 1.232 101 I HN 0.597 nan 8.210 nan 0.000 0.435 102 R N 2.049 122.664 120.500 0.191 0.000 2.744 102 R HA 0.795 5.138 4.340 0.004 0.000 0.279 102 R C -3.201 173.032 176.300 -0.111 0.000 0.977 102 R CA -1.884 54.263 56.100 0.078 0.000 0.906 102 R CB 1.371 31.684 30.300 0.022 0.000 1.197 102 R HN 0.279 nan 8.270 nan 0.000 0.463 103 P HA 0.159 nan 4.420 nan 0.000 0.272 103 P C -2.426 174.535 177.300 -0.565 0.000 1.230 103 P CA -1.394 61.072 63.100 -1.056 0.000 0.788 103 P CB 0.075 31.379 31.700 -0.659 0.000 0.949 104 P HA 0.054 nan 4.420 nan 0.000 0.267 104 P C -0.519 176.684 177.300 -0.161 0.000 1.205 104 P CA 0.341 63.316 63.100 -0.209 0.000 0.765 104 P CB 0.521 32.168 31.700 -0.088 0.000 0.828 105 K N 2.148 122.481 120.400 -0.112 0.000 2.107 105 K HA 0.168 4.490 4.320 0.004 0.000 0.251 105 K C 0.236 176.796 176.600 -0.067 0.000 1.012 105 K CA -0.633 55.604 56.287 -0.084 0.000 0.920 105 K CB 0.430 32.890 32.500 -0.066 0.000 1.033 105 K HN 0.386 nan 8.250 nan 0.000 0.478 106 E N 0.425 120.593 120.200 -0.054 0.000 2.924 106 E HA -0.099 4.254 4.350 0.004 0.000 0.236 106 E C 0.670 177.243 176.600 -0.046 0.000 1.028 106 E CA 1.228 57.602 56.400 -0.044 0.000 0.952 106 E CB -0.361 29.318 29.700 -0.036 0.000 0.918 106 E HN 0.838 nan 8.360 nan 0.000 0.536 107 G N 2.906 111.677 108.800 -0.048 0.000 2.192 107 G HA2 -0.213 3.750 3.960 0.004 0.000 0.193 107 G HA3 -0.213 3.750 3.960 0.004 0.000 0.193 107 G C 0.181 175.041 174.900 -0.066 0.000 0.999 107 G CA -0.113 44.956 45.100 -0.052 0.000 0.659 107 G HN 0.496 nan 8.290 nan 0.000 0.503 108 E N -1.142 119.015 120.200 -0.072 0.000 3.029 108 E HA 0.806 5.158 4.350 0.004 0.000 0.249 108 E C 1.090 177.641 176.600 -0.083 0.000 1.089 108 E CA -0.940 55.409 56.400 -0.084 0.000 1.089 108 E CB 0.939 30.585 29.700 -0.090 0.000 1.428 108 E HN 0.060 nan 8.360 nan 0.000 0.555 109 R N -0.954 119.496 120.500 -0.084 0.000 2.495 109 R HA 0.167 4.510 4.340 0.004 0.000 0.299 109 R C -0.956 175.088 176.300 -0.426 0.000 0.902 109 R CA 0.052 55.989 56.100 -0.272 0.000 1.103 109 R CB 0.782 30.859 30.300 -0.372 0.000 1.750 109 R HN 0.390 nan 8.270 nan 0.000 0.480 110 Y N -0.867 119.525 120.300 0.154 0.000 2.524 110 Y HA 0.381 4.933 4.550 0.004 0.000 0.347 110 Y C -0.144 175.945 175.900 0.316 0.000 1.005 110 Y CA -1.043 57.269 58.100 0.352 0.000 1.025 110 Y CB 1.133 39.836 38.460 0.405 0.000 1.275 110 Y HN -0.200 nan 8.280 nan 0.000 0.460 111 F N 1.800 122.027 119.950 0.462 0.000 2.595 111 F HA 0.344 4.874 4.527 0.004 0.000 0.359 111 F C 0.673 176.658 175.800 0.308 0.000 1.147 111 F CA 0.483 58.647 58.000 0.274 0.000 1.341 111 F CB 0.446 39.561 39.000 0.190 0.000 1.104 111 F HN 0.510 nan 8.300 nan 0.000 0.603 112 A N 3.250 126.282 122.820 0.355 0.000 2.401 112 A HA 0.637 4.960 4.320 0.004 0.000 0.310 112 A C -1.479 176.244 177.584 0.232 0.000 1.075 112 A CA -0.861 51.366 52.037 0.318 0.000 0.746 112 A CB 1.284 20.457 19.000 0.288 0.000 1.277 112 A HN 0.643 nan 8.150 nan 0.000 0.425 113 L N 2.102 123.427 121.223 0.171 0.000 2.433 113 L HA 0.285 4.628 4.340 0.004 0.000 0.275 113 L C 0.707 177.639 176.870 0.104 0.000 1.128 113 L CA 0.168 55.075 54.840 0.111 0.000 0.875 113 L CB 0.526 42.614 42.059 0.048 0.000 1.171 113 L HN 0.794 nan 8.230 nan 0.000 0.463 114 L N 4.070 125.355 121.223 0.103 0.000 2.425 114 L HA 0.364 4.707 4.340 0.004 0.000 0.215 114 L C 0.362 177.285 176.870 0.088 0.000 1.065 114 L CA 0.622 55.515 54.840 0.089 0.000 0.842 114 L CB -0.045 42.059 42.059 0.076 0.000 1.033 114 L HN 0.563 nan 8.230 nan 0.000 0.474 115 K N 0.094 120.547 120.400 0.088 0.000 2.535 115 K HA 0.460 4.783 4.320 0.004 0.000 0.250 115 K C -1.658 174.978 176.600 0.061 0.000 0.948 115 K CA -0.694 55.647 56.287 0.091 0.000 0.796 115 K CB 2.529 35.083 32.500 0.090 0.000 1.216 115 K HN -0.172 nan 8.250 nan 0.000 0.432 116 V N 4.622 124.555 119.914 0.032 0.000 2.406 116 V HA 0.133 4.256 4.120 0.004 0.000 0.272 116 V C 0.501 176.517 176.094 -0.129 0.000 1.043 116 V CA -0.405 61.823 62.300 -0.119 0.000 0.915 116 V CB 1.173 32.764 31.823 -0.388 0.000 0.988 116 V HN 0.753 nan 8.190 nan 0.000 0.466 117 N N 3.088 121.720 118.700 -0.113 0.000 2.414 117 N HA 0.124 4.866 4.740 0.004 0.000 0.189 117 N C 0.446 175.874 175.510 -0.136 0.000 1.039 117 N CA 0.488 53.486 53.050 -0.087 0.000 0.889 117 N CB 0.521 38.979 38.487 -0.048 0.000 1.085 117 N HN 0.692 nan 8.380 nan 0.000 0.442 118 E N 0.250 120.344 120.200 -0.177 0.000 2.222 118 E HA 0.498 4.850 4.350 0.004 0.000 0.267 118 E C -1.349 175.076 176.600 -0.291 0.000 0.884 118 E CA -0.475 55.799 56.400 -0.211 0.000 0.764 118 E CB 2.853 32.428 29.700 -0.208 0.000 1.169 118 E HN -0.238 nan 8.360 nan 0.000 0.413 119 V N 4.649 124.398 119.914 -0.276 0.000 2.444 119 V HA 0.184 4.307 4.120 0.004 0.000 0.294 119 V C -0.128 175.802 176.094 -0.274 0.000 1.022 119 V CA -0.786 61.345 62.300 -0.281 0.000 0.850 119 V CB 1.463 33.141 31.823 -0.242 0.000 0.992 119 V HN 0.814 nan 8.190 nan 0.000 0.426 120 N N 4.545 123.012 118.700 -0.389 0.000 2.693 120 N HA -0.263 4.479 4.740 0.004 0.000 0.249 120 N C 0.314 175.676 175.510 -0.247 0.000 1.119 120 N CA 1.404 54.201 53.050 -0.422 0.000 0.717 120 N CB -1.053 37.057 38.487 -0.629 0.000 1.071 120 N HN 0.868 nan 8.380 nan 0.000 0.555 121 F N -3.147 116.696 119.950 -0.178 0.000 2.914 121 F HA -0.274 4.255 4.527 0.005 0.000 0.304 121 F C 0.753 176.510 175.800 -0.072 0.000 0.712 121 F CA 1.086 59.017 58.000 -0.116 0.000 1.211 121 F CB -1.283 37.653 39.000 -0.107 0.000 1.515 121 F HN 0.132 nan 8.300 nan 0.000 0.350 122 D N 0.213 120.635 120.400 0.037 0.000 2.553 122 D HA 0.370 5.013 4.640 0.004 0.000 0.249 122 D C -0.103 176.212 176.300 0.024 0.000 1.062 122 D CA -0.666 53.386 54.000 0.087 0.000 1.085 122 D CB 1.211 42.142 40.800 0.218 0.000 1.350 122 D HN -0.059 nan 8.370 nan 0.000 0.575 123 K N 1.203 121.627 120.400 0.040 0.000 2.412 123 K HA 0.125 4.447 4.320 0.004 0.000 0.281 123 K C -1.756 174.846 176.600 0.005 0.000 1.027 123 K CA -1.126 55.170 56.287 0.016 0.000 0.989 123 K CB 0.570 33.093 32.500 0.038 0.000 0.935 123 K HN 0.126 nan 8.250 nan 0.000 0.475 124 P HA -0.175 nan 4.420 nan 0.000 0.221 124 P C -0.368 177.008 177.300 0.128 0.000 1.141 124 P CA 1.388 64.384 63.100 -0.174 0.000 0.794 124 P CB 0.227 31.634 31.700 -0.488 0.000 0.764 125 E N -0.780 119.527 120.200 0.179 0.000 3.312 125 E HA 0.289 4.641 4.350 0.004 0.000 0.215 125 E C -0.314 176.352 176.600 0.110 0.000 1.160 125 E CA -0.260 56.257 56.400 0.195 0.000 1.267 125 E CB -0.116 29.692 29.700 0.181 0.000 1.361 125 E HN 0.139 nan 8.360 nan 0.000 0.433 130 K N 1.591 121.970 120.400 -0.034 0.000 2.218 130 K HA 0.468 4.790 4.320 0.004 0.000 0.276 130 K C 0.806 177.418 176.600 0.020 0.000 1.022 130 K CA -0.460 55.827 56.287 0.001 0.000 0.946 130 K CB 1.500 33.999 32.500 -0.003 0.000 1.000 130 K HN 0.349 nan 8.250 nan 0.000 0.468 131 I N 3.918 124.529 120.570 0.068 0.000 2.710 131 I HA -0.151 4.021 4.170 0.004 0.000 0.286 131 I C 1.831 177.982 176.117 0.056 0.000 1.181 131 I CA 0.231 61.609 61.300 0.131 0.000 1.430 131 I CB 0.125 38.293 38.000 0.281 0.000 1.367 131 I HN 0.732 nan 8.210 nan 0.000 0.577 132 L N 5.884 127.042 121.223 -0.108 0.000 2.064 132 L HA -0.271 4.071 4.340 0.004 0.000 0.216 132 L C 2.001 178.720 176.870 -0.253 0.000 1.077 132 L CA 2.268 56.922 54.840 -0.311 0.000 0.766 132 L CB -0.312 41.386 42.059 -0.601 0.000 0.890 132 L HN 0.549 nan 8.230 nan 0.000 0.435 133 F N -0.106 119.833 119.950 -0.018 0.000 2.546 133 F HA -0.105 4.425 4.527 0.005 0.000 0.298 133 F C 2.029 177.820 175.800 -0.015 0.000 1.120 133 F CA 0.959 58.949 58.000 -0.017 0.000 1.456 133 F CB -0.332 38.660 39.000 -0.013 0.000 1.088 133 F HN 0.346 nan 8.300 nan 0.000 0.572 134 E N -1.029 119.255 120.200 0.140 0.000 2.660 134 E HA 0.132 4.485 4.350 0.004 0.000 0.216 134 E C -0.345 176.271 176.600 0.026 0.000 0.986 134 E CA -0.316 56.129 56.400 0.075 0.000 1.037 134 E CB -0.221 29.523 29.700 0.073 0.000 1.041 134 E HN 0.170 nan 8.360 nan 0.000 0.480 135 N N 1.721 120.421 118.700 -0.001 0.000 2.482 135 N HA 0.203 4.946 4.740 0.004 0.000 0.260 135 N C 0.051 175.549 175.510 -0.020 0.000 1.236 135 N CA -0.002 53.035 53.050 -0.021 0.000 0.938 135 N CB 1.169 39.629 38.487 -0.045 0.000 1.128 135 N HN 0.168 nan 8.380 nan 0.000 0.448 136 L N 0.674 121.885 121.223 -0.020 0.000 2.421 136 L HA 0.327 4.669 4.340 0.004 0.000 0.263 136 L C 0.471 177.325 176.870 -0.028 0.000 1.122 136 L CA -0.211 54.618 54.840 -0.018 0.000 0.804 136 L CB 0.754 42.806 42.059 -0.013 0.000 1.150 136 L HN 0.470 nan 8.230 nan 0.000 0.457 137 T N 0.250 114.788 114.554 -0.026 0.000 3.390 137 T HA 0.319 4.672 4.350 0.004 0.000 0.351 137 T C -2.220 172.462 174.700 -0.030 0.000 1.759 137 T CA -1.150 60.929 62.100 -0.035 0.000 1.561 137 T CB 0.506 69.352 68.868 -0.037 0.000 1.011 137 T HN 0.308 nan 8.240 nan 0.000 0.689 138 P HA 0.133 nan 4.420 nan 0.000 0.269 138 P C 0.781 178.063 177.300 -0.029 0.000 1.211 138 P CA -0.350 62.735 63.100 -0.024 0.000 0.781 138 P CB 0.652 32.339 31.700 -0.022 0.000 0.877 139 L N 0.219 121.428 121.223 -0.023 0.000 2.633 139 L HA -0.038 4.304 4.340 0.004 0.000 0.235 139 L C 1.563 178.415 176.870 -0.030 0.000 1.163 139 L CA 1.580 56.405 54.840 -0.024 0.000 0.859 139 L CB -1.740 40.311 42.059 -0.013 0.000 0.973 139 L HN 0.762 nan 8.230 nan 0.000 0.451 140 H N -2.561 116.489 119.070 -0.034 0.000 2.973 140 H HA 0.007 4.565 4.556 0.004 0.000 0.285 140 H C 0.929 176.237 175.328 -0.034 0.000 1.277 140 H CA 0.566 56.590 56.048 -0.041 0.000 1.137 140 H CB -2.092 27.638 29.762 -0.054 0.000 1.326 140 H HN 0.472 nan 8.280 nan 0.000 0.398 141 A N 0.392 123.197 122.820 -0.024 0.000 2.661 141 A HA 0.337 4.660 4.320 0.004 0.000 0.278 141 A C 1.315 178.892 177.584 -0.012 0.000 1.090 141 A CA 0.636 52.663 52.037 -0.017 0.000 0.969 141 A CB -0.156 18.839 19.000 -0.009 0.000 1.240 141 A HN 1.185 nan 8.150 nan 0.000 0.578 142 N N 0.888 119.579 118.700 -0.015 0.000 2.346 142 N HA 0.171 4.914 4.740 0.004 0.000 0.225 142 N C -0.267 175.236 175.510 -0.012 0.000 1.144 142 N CA 0.733 53.776 53.050 -0.011 0.000 0.837 142 N CB 0.024 38.505 38.487 -0.011 0.000 1.069 142 N HN 0.337 nan 8.380 nan 0.000 0.487 143 S N -1.000 114.690 115.700 -0.015 0.000 2.658 143 S HA 0.234 4.706 4.470 0.004 0.000 0.312 143 S C -1.574 173.010 174.600 -0.027 0.000 1.006 143 S CA -1.027 57.164 58.200 -0.016 0.000 0.855 143 S CB 1.005 64.193 63.200 -0.020 0.000 1.053 143 S HN 0.325 nan 8.310 nan 0.000 0.455 144 R N 2.456 122.947 120.500 -0.015 0.000 2.643 144 R HA 0.736 5.078 4.340 0.004 0.000 0.272 144 R C -1.120 175.149 176.300 -0.052 0.000 0.995 144 R CA -0.869 55.218 56.100 -0.021 0.000 1.032 144 R CB 0.950 31.256 30.300 0.009 0.000 1.126 144 R HN 0.725 nan 8.270 nan 0.000 0.505 145 L N 3.704 124.866 121.223 -0.100 0.000 2.417 145 L HA 0.469 4.812 4.340 0.004 0.000 0.259 145 L C 0.284 177.183 176.870 0.048 0.000 1.023 145 L CA -0.340 54.345 54.840 -0.258 0.000 0.901 145 L CB 1.360 43.109 42.059 -0.518 0.000 1.227 145 L HN 0.463 nan 8.230 nan 0.000 0.454 146 R N 2.518 123.165 120.500 0.246 0.000 2.637 146 R HA 0.648 4.990 4.340 0.004 0.000 0.269 146 R C -0.288 176.155 176.300 0.238 0.000 1.089 146 R CA -0.023 56.188 56.100 0.186 0.000 1.177 146 R CB 0.805 31.182 30.300 0.129 0.000 1.091 146 R HN 0.453 nan 8.270 nan 0.000 0.540 153 S N -0.560 115.118 115.700 -0.036 0.000 2.641 153 S HA 0.480 4.953 4.470 0.004 0.000 0.261 153 S C 1.644 176.230 174.600 -0.024 0.000 1.257 153 S CA 0.983 59.163 58.200 -0.033 0.000 0.983 153 S CB 1.100 64.270 63.200 -0.049 0.000 0.990 153 S HN 0.541 nan 8.310 nan 0.000 0.572 154 T N -2.336 112.208 114.554 -0.017 0.000 3.081 154 T HA 0.168 4.521 4.350 0.004 0.000 0.255 154 T C 1.415 176.111 174.700 -0.007 0.000 1.113 154 T CA 0.564 62.662 62.100 -0.002 0.000 1.082 154 T CB -0.394 68.481 68.868 0.013 0.000 0.939 154 T HN 0.739 nan 8.240 nan 0.000 0.506 155 E N 1.734 121.916 120.200 -0.029 0.000 2.038 155 E HA -0.240 4.113 4.350 0.004 0.000 0.195 155 E C 1.915 178.497 176.600 -0.031 0.000 1.000 155 E CA 1.274 57.651 56.400 -0.039 0.000 0.803 155 E CB -0.237 29.426 29.700 -0.062 0.000 0.750 155 E HN 0.359 nan 8.360 nan 0.000 0.448 156 D N 0.184 120.559 120.400 -0.042 0.000 2.384 156 D HA -0.139 4.503 4.640 0.004 0.000 0.222 156 D C 1.954 178.250 176.300 -0.007 0.000 0.976 156 D CA 0.266 54.245 54.000 -0.034 0.000 0.915 156 D CB 0.035 40.806 40.800 -0.048 0.000 0.896 156 D HN 0.266 nan 8.370 nan 0.000 0.523 157 L N 0.132 121.356 121.223 0.003 0.000 1.970 157 L HA -0.227 4.115 4.340 0.004 0.000 0.212 157 L C 2.591 179.480 176.870 0.031 0.000 1.071 157 L CA 1.549 56.401 54.840 0.020 0.000 0.751 157 L CB -0.872 41.207 42.059 0.032 0.000 0.889 157 L HN 0.055 nan 8.230 nan 0.000 0.432 158 T N -0.032 114.542 114.554 0.034 0.000 2.597 158 T HA -0.316 4.037 4.350 0.004 0.000 0.267 158 T C 1.899 176.620 174.700 0.035 0.000 1.053 158 T CA 1.708 63.832 62.100 0.040 0.000 1.165 158 T CB -0.509 68.378 68.868 0.032 0.000 0.863 158 T HN 0.503 nan 8.240 nan 0.000 0.427 159 A N 1.764 124.597 122.820 0.022 0.000 1.948 159 A HA -0.199 4.124 4.320 0.004 0.000 0.220 159 A C 2.417 180.021 177.584 0.034 0.000 1.177 159 A CA 1.494 53.546 52.037 0.025 0.000 0.636 159 A CB -0.422 18.585 19.000 0.011 0.000 0.815 159 A HN 0.210 nan 8.150 nan 0.000 0.449 160 R N -0.647 119.872 120.500 0.031 0.000 2.057 160 R HA -0.029 4.314 4.340 0.004 0.000 0.229 160 R C 2.193 178.527 176.300 0.057 0.000 1.136 160 R CA 1.361 57.484 56.100 0.039 0.000 0.952 160 R CB -1.495 28.822 30.300 0.029 0.000 0.848 160 R HN 0.405 nan 8.270 nan 0.000 0.430 161 V N 1.947 121.900 119.914 0.065 0.000 2.380 161 V HA -0.238 3.885 4.120 0.004 0.000 0.251 161 V C 2.485 178.645 176.094 0.110 0.000 1.063 161 V CA 1.598 63.960 62.300 0.103 0.000 1.055 161 V CB -0.566 31.318 31.823 0.102 0.000 0.657 161 V HN 0.211 nan 8.190 nan 0.000 0.455 162 L N -0.520 120.744 121.223 0.068 0.000 2.141 162 L HA -0.165 4.178 4.340 0.004 0.000 0.209 162 L C 2.192 179.078 176.870 0.027 0.000 1.094 162 L CA 1.694 56.558 54.840 0.041 0.000 0.763 162 L CB -0.353 41.727 42.059 0.035 0.000 0.908 162 L HN 0.330 nan 8.230 nan 0.000 0.437 163 D N -0.725 119.698 120.400 0.039 0.000 2.347 163 D HA -0.054 4.588 4.640 0.004 0.000 0.215 163 D C 2.014 178.327 176.300 0.021 0.000 0.976 163 D CA 0.887 54.904 54.000 0.028 0.000 0.884 163 D CB 0.402 41.225 40.800 0.038 0.000 0.915 163 D HN 0.405 nan 8.370 nan 0.000 0.526 164 L N -0.281 120.975 121.223 0.056 0.000 2.425 164 L HA 0.178 4.521 4.340 0.004 0.000 0.215 164 L C 2.417 179.289 176.870 0.003 0.000 1.065 164 L CA 0.307 55.199 54.840 0.086 0.000 0.842 164 L CB -0.017 42.163 42.059 0.202 0.000 1.033 164 L HN -0.149 nan 8.230 nan 0.000 0.474 165 A N -0.083 122.687 122.820 -0.083 0.000 1.874 165 A HA -0.020 4.303 4.320 0.004 0.000 0.214 165 A C 1.471 178.883 177.584 -0.286 0.000 1.189 165 A CA 1.365 53.127 52.037 -0.459 0.000 0.615 165 A CB -0.170 18.599 19.000 -0.384 0.000 0.830 165 A HN 0.379 nan 8.150 nan 0.000 0.443 166 S N -0.760 114.858 115.700 -0.137 0.000 2.407 166 S HA 0.402 4.874 4.470 0.004 0.000 0.166 166 S C -3.155 171.415 174.600 -0.049 0.000 1.445 166 S CA -1.320 56.827 58.200 -0.088 0.000 1.260 166 S CB 0.468 63.636 63.200 -0.054 0.000 1.401 166 S HN 0.142 nan 8.310 nan 0.000 0.379 167 P HA 0.094 nan 4.420 nan 0.000 0.258 167 P C -0.339 176.946 177.300 -0.025 0.000 1.172 167 P CA 0.353 63.435 63.100 -0.030 0.000 0.762 167 P CB 0.210 31.889 31.700 -0.035 0.000 0.764 168 I N 2.825 123.383 120.570 -0.020 0.000 2.365 168 I HA 0.427 4.600 4.170 0.004 0.000 0.291 168 I C 1.237 177.327 176.117 -0.045 0.000 1.004 168 I CA 0.203 61.486 61.300 -0.029 0.000 1.311 168 I CB 1.329 39.314 38.000 -0.025 0.000 1.401 168 I HN 0.345 nan 8.210 nan 0.000 0.491 169 G N 4.607 113.377 108.800 -0.050 0.000 2.537 169 G HA2 0.506 4.469 3.960 0.004 0.000 0.308 169 G HA3 0.506 4.469 3.960 0.004 0.000 0.308 169 G C -0.779 174.076 174.900 -0.075 0.000 1.237 169 G CA -0.895 44.168 45.100 -0.061 0.000 0.968 169 G HN 0.498 nan 8.290 nan 0.000 0.481 170 R N -0.204 120.246 120.500 -0.082 0.000 2.483 170 R HA 0.376 4.719 4.340 0.004 0.000 0.329 170 R C 1.206 177.465 176.300 -0.068 0.000 0.961 170 R CA 1.757 57.807 56.100 -0.082 0.000 1.041 170 R CB 0.020 30.276 30.300 -0.073 0.000 0.930 170 R HN 1.272 nan 8.270 nan 0.000 0.413 171 G N 2.421 111.178 108.800 -0.071 0.000 2.135 171 G HA2 -0.197 3.766 3.960 0.004 0.000 0.183 171 G HA3 -0.197 3.766 3.960 0.004 0.000 0.183 171 G C -0.203 174.648 174.900 -0.082 0.000 1.004 171 G CA -0.662 44.393 45.100 -0.076 0.000 0.677 171 G HN 0.485 nan 8.290 nan 0.000 0.512 172 Q N -0.456 119.300 119.800 -0.073 0.000 2.373 172 Q HA 0.380 4.722 4.340 0.004 0.000 0.255 172 Q C 0.528 176.461 176.000 -0.111 0.000 0.980 172 Q CA -0.109 55.650 55.803 -0.073 0.000 0.882 172 Q CB 1.060 29.772 28.738 -0.044 0.000 1.249 172 Q HN 0.446 nan 8.270 nan 0.000 0.438 173 R N 0.701 121.106 120.500 -0.158 0.000 2.423 173 R HA 0.403 4.746 4.340 0.004 0.000 0.293 173 R C -0.315 175.930 176.300 -0.091 0.000 1.196 173 R CA -0.136 55.774 56.100 -0.318 0.000 1.262 173 R CB 0.237 30.210 30.300 -0.546 0.000 1.116 173 R HN 0.687 nan 8.270 nan 0.000 0.566 174 G N 2.144 110.987 108.800 0.071 0.000 2.412 174 G HA2 0.445 4.407 3.960 0.004 0.000 0.318 174 G HA3 0.445 4.407 3.960 0.004 0.000 0.318 174 G C -1.497 173.605 174.900 0.337 0.000 1.146 174 G CA -0.463 44.734 45.100 0.163 0.000 0.882 174 G HN 0.345 nan 8.290 nan 0.000 0.501 175 L N 1.834 123.200 121.223 0.238 0.000 2.343 175 L HA 0.523 4.866 4.340 0.004 0.000 0.278 175 L C -0.436 176.449 176.870 0.024 0.000 0.996 175 L CA -0.728 54.208 54.840 0.160 0.000 0.831 175 L CB 1.550 43.719 42.059 0.183 0.000 1.232 175 L HN 0.431 nan 8.230 nan 0.000 0.413 176 I N 5.829 126.386 120.570 -0.021 0.000 2.281 176 I HA 0.239 4.412 4.170 0.004 0.000 0.293 176 I C -0.390 175.644 176.117 -0.138 0.000 1.085 176 I CA -0.495 60.762 61.300 -0.071 0.000 1.257 176 I CB 1.030 39.006 38.000 -0.041 0.000 1.430 176 I HN 0.221 nan 8.210 nan 0.000 0.489 177 V N 6.467 126.237 119.914 -0.239 0.000 2.432 177 V HA 0.616 4.739 4.120 0.004 0.000 0.271 177 V C 0.478 176.431 176.094 -0.234 0.000 1.046 177 V CA -0.288 61.818 62.300 -0.323 0.000 0.945 177 V CB 0.852 32.330 31.823 -0.574 0.000 0.992 177 V HN 0.789 nan 8.190 nan 0.000 0.471 178 A N 7.392 130.093 122.820 -0.197 0.000 2.422 178 A HA 0.925 5.247 4.320 0.004 0.000 0.302 178 A C -3.012 174.498 177.584 -0.123 0.000 1.041 178 A CA -1.744 50.218 52.037 -0.123 0.000 0.708 178 A CB 2.077 21.024 19.000 -0.088 0.000 1.257 178 A HN 0.612 nan 8.150 nan 0.000 0.414 179 P HA 0.466 nan 4.420 nan 0.000 0.277 179 P C -2.570 174.699 177.300 -0.053 0.000 1.271 179 P CA -1.270 61.789 63.100 -0.070 0.000 0.795 179 P CB -0.143 31.529 31.700 -0.046 0.000 1.101 180 P HA 0.020 nan 4.420 nan 0.000 0.271 180 P C -0.318 176.971 177.300 -0.019 0.000 1.244 180 P CA -0.167 62.911 63.100 -0.036 0.000 0.793 180 P CB -0.165 31.514 31.700 -0.036 0.000 0.984 181 K N -0.840 119.553 120.400 -0.012 0.000 3.421 181 K HA -0.235 4.088 4.320 0.004 0.000 0.268 181 K C 0.375 176.988 176.600 0.022 0.000 0.840 181 K CA 1.016 57.307 56.287 0.006 0.000 0.627 181 K CB -2.560 29.946 32.500 0.011 0.000 1.561 181 K HN 0.445 nan 8.250 nan 0.000 0.458 182 A N 0.475 123.304 122.820 0.015 0.000 2.430 182 A HA 0.475 4.797 4.320 0.004 0.000 0.243 182 A C 1.399 179.011 177.584 0.047 0.000 1.254 182 A CA 0.486 52.541 52.037 0.030 0.000 0.914 182 A CB 0.274 19.279 19.000 0.009 0.000 0.998 182 A HN 1.149 nan 8.150 nan 0.000 0.515 183 G N 0.947 109.770 108.800 0.039 0.000 2.165 183 G HA2 -0.292 3.671 3.960 0.004 0.000 0.226 183 G HA3 -0.292 3.671 3.960 0.004 0.000 0.226 183 G C 0.929 175.838 174.900 0.015 0.000 1.035 183 G CA 0.661 45.783 45.100 0.037 0.000 0.744 183 G HN 0.747 nan 8.290 nan 0.000 0.501 184 K N -0.642 119.757 120.400 -0.001 0.000 2.103 184 K HA -0.024 4.299 4.320 0.004 0.000 0.204 184 K C 2.045 178.637 176.600 -0.013 0.000 1.052 184 K CA 1.776 58.056 56.287 -0.012 0.000 0.945 184 K CB -0.441 32.041 32.500 -0.029 0.000 0.722 184 K HN 0.214 nan 8.250 nan 0.000 0.443 185 T N 1.558 116.103 114.554 -0.016 0.000 2.777 185 T HA -0.027 4.326 4.350 0.004 0.000 0.266 185 T C 1.844 176.535 174.700 -0.016 0.000 1.040 185 T CA 1.546 63.636 62.100 -0.017 0.000 1.141 185 T CB -0.080 68.778 68.868 -0.018 0.000 0.868 185 T HN 0.240 nan 8.240 nan 0.000 0.444 186 M N 0.190 119.778 119.600 -0.020 0.000 2.288 186 M HA 0.131 4.614 4.480 0.004 0.000 0.266 186 M C 2.188 178.480 176.300 -0.014 0.000 1.072 186 M CA 0.862 56.146 55.300 -0.027 0.000 1.132 186 M CB -0.259 32.311 32.600 -0.049 0.000 1.386 186 M HN 0.195 nan 8.290 nan 0.000 0.432 187 L N 0.482 121.704 121.223 -0.002 0.000 1.994 187 L HA -0.246 4.097 4.340 0.004 0.000 0.208 187 L C 2.268 179.142 176.870 0.006 0.000 1.071 187 L CA 1.429 56.273 54.840 0.007 0.000 0.745 187 L CB -0.236 41.831 42.059 0.012 0.000 0.892 187 L HN 0.300 nan 8.230 nan 0.000 0.431 188 L N -0.550 120.674 121.223 0.002 0.000 2.013 188 L HA -0.327 4.015 4.340 0.004 0.000 0.212 188 L C 2.702 179.577 176.870 0.007 0.000 1.073 188 L CA 1.679 56.523 54.840 0.006 0.000 0.753 188 L CB -0.397 41.662 42.059 0.001 0.000 0.890 188 L HN 0.436 nan 8.230 nan 0.000 0.432 189 Q N -0.916 118.883 119.800 -0.001 0.000 2.167 189 Q HA -0.204 4.138 4.340 0.004 0.000 0.202 189 Q C 2.008 178.007 176.000 -0.002 0.000 0.970 189 Q CA 1.200 57.001 55.803 -0.003 0.000 0.855 189 Q CB -0.143 28.586 28.738 -0.014 0.000 0.911 189 Q HN 0.483 nan 8.270 nan 0.000 0.438 190 N N 0.731 119.429 118.700 -0.003 0.000 2.216 190 N HA -0.099 4.643 4.740 0.004 0.000 0.183 190 N C 1.700 177.218 175.510 0.012 0.000 1.017 190 N CA 0.861 53.909 53.050 -0.003 0.000 0.861 190 N CB 0.105 38.590 38.487 -0.003 0.000 0.986 190 N HN 0.243 nan 8.380 nan 0.000 0.428 191 I N 1.041 121.624 120.570 0.022 0.000 2.252 191 I HA -0.188 3.985 4.170 0.004 0.000 0.245 191 I C 2.498 178.644 176.117 0.047 0.000 1.102 191 I CA 0.744 62.067 61.300 0.037 0.000 1.385 191 I CB -0.405 37.616 38.000 0.034 0.000 1.064 191 I HN 0.067 nan 8.210 nan 0.000 0.414 192 A N 0.394 123.236 122.820 0.036 0.000 1.865 192 A HA -0.309 4.014 4.320 0.004 0.000 0.217 192 A C 2.269 179.883 177.584 0.049 0.000 1.191 192 A CA 2.001 54.062 52.037 0.040 0.000 0.623 192 A CB -0.760 18.257 19.000 0.028 0.000 0.826 192 A HN 0.420 nan 8.150 nan 0.000 0.444 193 Q N -1.080 118.741 119.800 0.034 0.000 2.079 193 Q HA -0.101 4.241 4.340 0.004 0.000 0.200 193 Q C 2.420 178.455 176.000 0.059 0.000 0.974 193 Q CA 1.516 57.339 55.803 0.034 0.000 0.840 193 Q CB -0.166 28.568 28.738 -0.005 0.000 0.898 193 Q HN 0.630 nan 8.270 nan 0.000 0.430 194 S N -0.403 115.327 115.700 0.050 0.000 2.419 194 S HA -0.082 4.391 4.470 0.004 0.000 0.233 194 S C 1.672 176.372 174.600 0.167 0.000 1.016 194 S CA 0.797 59.048 58.200 0.084 0.000 0.974 194 S CB -0.077 63.163 63.200 0.067 0.000 0.786 194 S HN 0.332 nan 8.310 nan 0.000 0.492 195 I N 0.662 121.331 120.570 0.164 0.000 2.480 195 I HA -0.009 4.164 4.170 0.004 0.000 0.251 195 I C 2.537 178.758 176.117 0.173 0.000 1.124 195 I CA 0.792 62.227 61.300 0.226 0.000 1.444 195 I CB -0.350 37.734 38.000 0.140 0.000 1.098 195 I HN 0.310 nan 8.210 nan 0.000 0.428 196 A N 0.449 123.343 122.820 0.123 0.000 1.832 196 A HA -0.296 4.027 4.320 0.004 0.000 0.214 196 A C 2.284 179.920 177.584 0.087 0.000 1.200 196 A CA 1.579 53.670 52.037 0.090 0.000 0.610 196 A CB -1.285 17.761 19.000 0.076 0.000 0.842 196 A HN 0.499 nan 8.150 nan 0.000 0.444 197 Y N 0.559 120.849 120.300 -0.016 0.000 2.193 197 Y HA -0.231 4.321 4.550 0.004 0.000 0.285 197 Y C 2.231 178.080 175.900 -0.085 0.000 1.166 197 Y CA 2.314 60.390 58.100 -0.040 0.000 1.181 197 Y CB -0.042 38.398 38.460 -0.033 0.000 0.976 197 Y HN 0.367 nan 8.280 nan 0.000 0.520 198 N N -1.983 116.738 118.700 0.034 0.000 2.414 198 N HA -0.029 4.714 4.740 0.004 0.000 0.177 198 N C -0.478 174.678 175.510 -0.590 0.000 1.062 198 N CA 0.412 53.309 53.050 -0.254 0.000 0.890 198 N CB 0.319 38.675 38.487 -0.218 0.000 1.070 198 N HN 0.408 nan 8.380 nan 0.000 0.454 199 H N -0.433 118.642 119.070 0.009 0.000 2.511 199 H HA 0.248 4.807 4.556 0.005 0.000 0.228 199 H C -2.018 173.297 175.328 -0.021 0.000 1.424 199 H CA -1.199 54.843 56.048 -0.010 0.000 1.321 199 H CB 1.435 31.198 29.762 0.001 0.000 1.720 199 H HN 0.114 nan 8.280 nan 0.000 0.512 200 P HA -0.159 nan 4.420 nan 0.000 0.223 200 P C 1.481 178.779 177.300 -0.003 0.000 1.144 200 P CA 1.182 64.281 63.100 -0.003 0.000 0.783 200 P CB 0.274 31.946 31.700 -0.047 0.000 0.771 201 D N -1.701 118.706 120.400 0.010 0.000 2.312 201 D HA -0.082 4.561 4.640 0.004 0.000 0.211 201 D C 0.054 176.350 176.300 -0.006 0.000 0.964 201 D CA 0.282 54.279 54.000 -0.005 0.000 0.877 201 D CB -0.795 40.007 40.800 0.004 0.000 0.924 201 D HN 0.099 nan 8.370 nan 0.000 0.515 202 C N 1.555 120.866 119.300 0.019 0.000 2.452 202 C HA 0.331 4.793 4.460 0.004 0.000 0.379 202 C C 0.600 175.586 174.990 -0.008 0.000 1.275 202 C CA -0.919 58.100 59.018 0.002 0.000 2.056 202 C CB 1.073 28.818 27.740 0.008 0.000 2.506 202 C HN 0.070 nan 8.230 nan 0.000 0.560 203 V N 5.530 125.430 119.914 -0.023 0.000 2.439 203 V HA 0.109 4.232 4.120 0.004 0.000 0.271 203 V C 0.098 176.193 176.094 0.001 0.000 1.040 203 V CA 0.031 62.317 62.300 -0.023 0.000 1.002 203 V CB 0.517 32.320 31.823 -0.033 0.000 1.000 203 V HN 0.629 nan 8.190 nan 0.000 0.477 204 L N 8.051 129.281 121.223 0.012 0.000 2.265 204 L HA 0.606 4.949 4.340 0.004 0.000 0.289 204 L C -0.204 176.689 176.870 0.039 0.000 1.033 204 L CA 0.162 55.019 54.840 0.028 0.000 0.814 204 L CB 1.014 43.093 42.059 0.033 0.000 1.203 204 L HN 0.612 nan 8.230 nan 0.000 0.423 205 M N 5.863 125.495 119.600 0.053 0.000 2.181 205 M HA 0.468 4.951 4.480 0.004 0.000 0.323 205 M C -0.996 175.352 176.300 0.080 0.000 1.004 205 M CA -0.777 54.567 55.300 0.074 0.000 0.941 205 M CB 1.935 34.593 32.600 0.098 0.000 1.579 205 M HN 0.212 nan 8.290 nan 0.000 0.427 206 V N 4.577 124.532 119.914 0.068 0.000 2.370 206 V HA 0.454 4.577 4.120 0.004 0.000 0.279 206 V C -0.713 175.422 176.094 0.068 0.000 1.029 206 V CA -0.697 61.641 62.300 0.063 0.000 0.870 206 V CB 1.740 33.586 31.823 0.039 0.000 0.984 206 V HN 0.684 nan 8.190 nan 0.000 0.451 207 L N 7.538 128.809 121.223 0.079 0.000 2.319 207 L HA 0.659 5.001 4.340 0.004 0.000 0.281 207 L C -0.943 175.944 176.870 0.027 0.000 1.005 207 L CA 0.060 54.947 54.840 0.078 0.000 0.828 207 L CB 1.286 43.428 42.059 0.140 0.000 1.227 207 L HN 0.538 nan 8.230 nan 0.000 0.415 208 L N 6.347 127.578 121.223 0.013 0.000 2.305 208 L HA 0.573 4.915 4.340 0.004 0.000 0.284 208 L C -0.715 176.141 176.870 -0.024 0.000 1.013 208 L CA -0.593 54.239 54.840 -0.012 0.000 0.819 208 L CB 1.613 43.670 42.059 -0.004 0.000 1.227 208 L HN 0.435 nan 8.230 nan 0.000 0.417 209 I N 2.710 123.236 120.570 -0.073 0.000 2.378 209 I HA 0.261 4.434 4.170 0.004 0.000 0.291 209 I C 0.122 176.122 176.117 -0.194 0.000 0.992 209 I CA -0.111 61.110 61.300 -0.132 0.000 1.154 209 I CB 1.339 39.221 38.000 -0.195 0.000 1.315 209 I HN 0.668 nan 8.210 nan 0.000 0.448 210 D N 3.408 123.658 120.400 -0.249 0.000 2.716 210 D HA -0.199 4.444 4.640 0.004 0.000 0.239 210 D C 0.137 176.470 176.300 0.055 0.000 1.125 210 D CA 0.908 54.802 54.000 -0.177 0.000 0.681 210 D CB -0.353 40.241 40.800 -0.343 0.000 1.070 210 D HN 0.650 nan 8.370 nan 0.000 0.432 211 E N -0.165 120.088 120.200 0.088 0.000 2.227 211 E HA 0.508 4.860 4.350 0.004 0.000 0.268 211 E C -0.027 176.707 176.600 0.224 0.000 0.990 211 E CA -0.578 55.889 56.400 0.112 0.000 0.856 211 E CB 0.791 30.515 29.700 0.040 0.000 1.159 211 E HN 0.144 nan 8.360 nan 0.000 0.401 212 R N 3.884 124.538 120.500 0.256 0.000 2.537 212 R HA 0.094 4.437 4.340 0.004 0.000 0.280 212 R C -1.695 174.659 176.300 0.090 0.000 1.058 212 R CA -1.004 55.279 56.100 0.305 0.000 1.057 212 R CB 0.201 30.645 30.300 0.240 0.000 0.973 212 R HN 0.482 nan 8.270 nan 0.000 0.438 213 P HA -0.274 nan 4.420 nan 0.000 0.216 213 P C 0.883 178.176 177.300 -0.011 0.000 1.157 213 P CA 1.363 64.435 63.100 -0.047 0.000 0.880 213 P CB 0.179 31.829 31.700 -0.083 0.000 0.791 214 E N 0.020 120.227 120.200 0.012 0.000 2.204 214 E HA -0.215 4.138 4.350 0.004 0.000 0.194 214 E C 1.752 178.357 176.600 0.009 0.000 0.989 214 E CA 1.262 57.667 56.400 0.009 0.000 0.824 214 E CB -0.815 28.894 29.700 0.015 0.000 0.756 214 E HN 0.172 nan 8.360 nan 0.000 0.477 215 E N 1.103 121.315 120.200 0.021 0.000 2.106 215 E HA -0.072 4.281 4.350 0.004 0.000 0.192 215 E C 2.119 178.722 176.600 0.004 0.000 0.984 215 E CA 0.902 57.311 56.400 0.015 0.000 0.806 215 E CB -0.201 29.516 29.700 0.029 0.000 0.750 215 E HN 0.151 nan 8.360 nan 0.000 0.458 216 V N 0.113 120.028 119.914 0.001 0.000 2.233 216 V HA -0.310 3.813 4.120 0.004 0.000 0.247 216 V C 2.227 178.314 176.094 -0.012 0.000 1.050 216 V CA 2.307 64.602 62.300 -0.009 0.000 1.010 216 V CB -0.966 30.846 31.823 -0.019 0.000 0.637 216 V HN 0.334 nan 8.190 nan 0.000 0.444 217 T N -0.424 114.122 114.554 -0.014 0.000 2.737 217 T HA -0.281 4.072 4.350 0.004 0.000 0.269 217 T C 1.843 176.536 174.700 -0.012 0.000 1.040 217 T CA 1.976 64.067 62.100 -0.015 0.000 1.142 217 T CB -0.263 68.597 68.868 -0.014 0.000 0.861 217 T HN 0.730 nan 8.240 nan 0.000 0.456 218 E N 0.344 120.538 120.200 -0.010 0.000 2.051 218 E HA -0.169 4.184 4.350 0.004 0.000 0.192 218 E C 2.197 178.791 176.600 -0.010 0.000 0.991 218 E CA 1.136 57.529 56.400 -0.011 0.000 0.799 218 E CB -0.207 29.487 29.700 -0.010 0.000 0.748 218 E HN 0.340 nan 8.360 nan 0.000 0.449 219 M N 0.809 120.404 119.600 -0.008 0.000 2.132 219 M HA -0.132 4.351 4.480 0.004 0.000 0.263 219 M C 2.162 178.458 176.300 -0.006 0.000 1.065 219 M CA 1.711 57.007 55.300 -0.006 0.000 1.122 219 M CB -0.092 32.506 32.600 -0.004 0.000 1.365 219 M HN 0.104 nan 8.290 nan 0.000 0.411 220 Q N -0.549 119.245 119.800 -0.009 0.000 2.297 220 Q HA -0.161 4.182 4.340 0.004 0.000 0.208 220 Q C 1.645 177.639 176.000 -0.010 0.000 0.981 220 Q CA 1.536 57.332 55.803 -0.012 0.000 0.876 220 Q CB 0.077 28.804 28.738 -0.018 0.000 0.921 220 Q HN 0.515 nan 8.270 nan 0.000 0.446 221 R N -1.315 119.179 120.500 -0.009 0.000 2.282 221 R HA 0.166 4.508 4.340 0.004 0.000 0.195 221 R C 1.652 177.948 176.300 -0.006 0.000 0.909 221 R CA 0.036 56.131 56.100 -0.008 0.000 1.039 221 R CB 0.532 30.826 30.300 -0.010 0.000 1.015 221 R HN 0.219 nan 8.270 nan 0.000 0.513 222 L N 0.185 121.405 121.223 -0.006 0.000 2.253 222 L HA 0.171 4.514 4.340 0.004 0.000 0.205 222 L C 0.620 177.492 176.870 0.003 0.000 1.078 222 L CA 0.466 55.303 54.840 -0.004 0.000 0.805 222 L CB -0.021 42.033 42.059 -0.008 0.000 0.963 222 L HN -0.113 nan 8.230 nan 0.000 0.459 223 V N 1.809 121.726 119.914 0.005 0.000 2.455 223 V HA 0.055 4.178 4.120 0.004 0.000 0.273 223 V C 0.631 176.733 176.094 0.014 0.000 1.045 223 V CA -0.290 62.017 62.300 0.012 0.000 0.976 223 V CB 1.014 32.846 31.823 0.014 0.000 0.993 223 V HN 0.185 nan 8.190 nan 0.000 0.475 224 K N 4.177 124.589 120.400 0.020 0.000 2.220 224 K HA 0.525 4.848 4.320 0.004 0.000 0.283 224 K C 0.430 177.041 176.600 0.018 0.000 1.098 224 K CA 0.483 56.781 56.287 0.018 0.000 0.928 224 K CB 0.096 32.611 32.500 0.025 0.000 1.214 224 K HN 1.035 nan 8.250 nan 0.000 0.442 225 G N 1.936 110.744 108.800 0.013 0.000 2.356 225 G HA2 -0.089 3.874 3.960 0.004 0.000 0.288 225 G HA3 -0.089 3.874 3.960 0.004 0.000 0.288 225 G C -1.601 173.309 174.900 0.018 0.000 1.302 225 G CA -0.944 44.166 45.100 0.016 0.000 0.887 225 G HN 0.451 nan 8.290 nan 0.000 0.521 226 E N -0.392 119.825 120.200 0.028 0.000 2.180 226 E HA 0.454 4.807 4.350 0.004 0.000 0.283 226 E C -0.568 176.048 176.600 0.027 0.000 1.061 226 E CA -0.254 56.165 56.400 0.031 0.000 0.861 226 E CB 1.191 30.928 29.700 0.062 0.000 1.056 226 E HN 0.294 nan 8.360 nan 0.000 0.407 227 V N 5.940 125.856 119.914 0.004 0.000 2.326 227 V HA 0.225 4.348 4.120 0.004 0.000 0.281 227 V C -0.246 175.833 176.094 -0.025 0.000 1.015 227 V CA -0.634 61.666 62.300 0.001 0.000 0.823 227 V CB 1.495 33.317 31.823 -0.002 0.000 1.009 227 V HN 0.409 nan 8.190 nan 0.000 0.436 228 V N 4.285 124.195 119.914 -0.008 0.000 2.513 228 V HA 0.954 5.077 4.120 0.004 0.000 0.299 228 V C 0.270 176.367 176.094 0.005 0.000 1.035 228 V CA -0.156 62.126 62.300 -0.030 0.000 0.889 228 V CB 1.787 33.616 31.823 0.010 0.000 0.988 228 V HN 0.977 nan 8.190 nan 0.000 0.440 229 A N 3.318 126.134 122.820 -0.008 0.000 2.594 229 A HA 0.956 5.278 4.320 0.004 0.000 0.291 229 A C -0.575 177.022 177.584 0.021 0.000 1.105 229 A CA -0.268 51.775 52.037 0.010 0.000 0.694 229 A CB 2.225 21.224 19.000 -0.003 0.000 1.291 229 A HN 1.157 nan 8.150 nan 0.000 0.410 230 S N -0.026 115.707 115.700 0.054 0.000 2.538 230 S HA 0.736 5.209 4.470 0.004 0.000 0.288 230 S C -0.137 174.527 174.600 0.107 0.000 1.108 230 S CA 0.249 58.500 58.200 0.085 0.000 0.971 230 S CB 1.262 64.567 63.200 0.175 0.000 1.041 230 S HN 1.856 nan 8.310 nan 0.000 0.483 231 T N 0.576 115.147 114.554 0.029 0.000 2.874 231 T HA 0.427 4.779 4.350 0.004 0.000 0.281 231 T C 1.119 175.852 174.700 0.054 0.000 0.994 231 T CA -0.631 61.446 62.100 -0.039 0.000 1.015 231 T CB 0.138 68.859 68.868 -0.245 0.000 1.028 231 T HN 0.978 nan 8.240 nan 0.000 0.523 232 F N 0.610 120.619 119.950 0.099 0.000 2.449 232 F HA 0.024 4.553 4.527 0.004 0.000 0.299 232 F C 1.375 177.225 175.800 0.083 0.000 1.092 232 F CA 0.729 58.793 58.000 0.107 0.000 1.446 232 F CB -1.192 37.829 39.000 0.035 0.000 1.084 232 F HN 0.615 nan 8.300 nan 0.000 0.567 233 D N -0.471 119.690 120.400 -0.398 0.000 2.333 233 D HA -0.064 4.579 4.640 0.004 0.000 0.208 233 D C 0.253 176.492 176.300 -0.102 0.000 0.984 233 D CA 0.178 54.052 54.000 -0.209 0.000 0.873 233 D CB -0.599 40.000 40.800 -0.334 0.000 0.935 233 D HN 0.510 nan 8.370 nan 0.000 0.521 234 E N 1.132 121.260 120.200 -0.119 0.000 2.373 234 E HA 0.276 4.629 4.350 0.004 0.000 0.263 234 E C -2.242 174.203 176.600 -0.259 0.000 1.073 234 E CA -1.948 54.348 56.400 -0.173 0.000 0.894 234 E CB 0.208 29.787 29.700 -0.200 0.000 1.008 234 E HN 0.078 nan 8.360 nan 0.000 0.420 235 P HA -0.105 nan 4.420 nan 0.000 0.268 235 P C 0.274 177.340 177.300 -0.390 0.000 1.208 235 P CA 0.350 63.322 63.100 -0.214 0.000 0.777 235 P CB 0.556 32.174 31.700 -0.137 0.000 0.875 236 A N 2.706 125.420 122.820 -0.178 0.000 1.927 236 A HA -0.276 4.047 4.320 0.004 0.000 0.220 236 A C 2.288 179.785 177.584 -0.144 0.000 1.185 236 A CA 2.744 54.742 52.037 -0.064 0.000 0.639 236 A CB -1.913 17.105 19.000 0.030 0.000 0.820 236 A HN 0.649 nan 8.150 nan 0.000 0.451 237 S N -0.129 115.496 115.700 -0.126 0.000 2.374 237 S HA -0.301 4.171 4.470 0.004 0.000 0.227 237 S C 2.014 176.536 174.600 -0.129 0.000 1.037 237 S CA 1.810 59.948 58.200 -0.103 0.000 1.024 237 S CB -0.444 62.717 63.200 -0.066 0.000 0.861 237 S HN 0.583 nan 8.310 nan 0.000 0.456 238 R N 1.075 121.458 120.500 -0.196 0.000 2.075 238 R HA -0.075 4.268 4.340 0.004 0.000 0.232 238 R C 2.343 178.554 176.300 -0.149 0.000 1.126 238 R CA 1.931 57.922 56.100 -0.182 0.000 0.963 238 R CB -0.883 29.282 30.300 -0.224 0.000 0.858 238 R HN 0.622 nan 8.270 nan 0.000 0.435 239 H N -0.590 118.432 119.070 -0.080 0.000 2.352 239 H HA -0.083 4.475 4.556 0.004 0.000 0.299 239 H C 2.084 177.314 175.328 -0.163 0.000 1.097 239 H CA 1.749 57.733 56.048 -0.106 0.000 1.311 239 H CB -0.492 29.196 29.762 -0.123 0.000 1.377 239 H HN 0.086 nan 8.280 nan 0.000 0.504 240 V N 1.199 121.034 119.914 -0.131 0.000 2.307 240 V HA -0.248 3.874 4.120 0.004 0.000 0.245 240 V C 2.746 178.797 176.094 -0.071 0.000 1.045 240 V CA 1.921 64.053 62.300 -0.280 0.000 1.024 240 V CB -0.540 31.036 31.823 -0.411 0.000 0.651 240 V HN 0.407 nan 8.190 nan 0.000 0.449 241 Q N 0.102 119.885 119.800 -0.028 0.000 2.045 241 Q HA -0.230 4.112 4.340 0.004 0.000 0.206 241 Q C 2.166 178.215 176.000 0.082 0.000 0.991 241 Q CA 3.076 58.897 55.803 0.030 0.000 0.851 241 Q CB -0.162 28.588 28.738 0.021 0.000 0.911 241 Q HN 0.584 nan 8.270 nan 0.000 0.418 242 V N 0.660 120.630 119.914 0.094 0.000 2.343 242 V HA -0.201 3.921 4.120 0.004 0.000 0.247 242 V C 2.441 178.650 176.094 0.190 0.000 1.051 242 V CA 1.738 64.138 62.300 0.167 0.000 1.036 242 V CB -1.524 30.382 31.823 0.138 0.000 0.654 242 V HN 0.485 nan 8.190 nan 0.000 0.451 243 A N -0.038 122.871 122.820 0.148 0.000 1.898 243 A HA -0.202 4.120 4.320 0.004 0.000 0.216 243 A C 2.238 180.049 177.584 0.378 0.000 1.181 243 A CA 1.770 53.946 52.037 0.232 0.000 0.620 243 A CB -0.538 18.488 19.000 0.043 0.000 0.819 243 A HN 0.556 nan 8.150 nan 0.000 0.442 244 E N -1.265 119.098 120.200 0.272 0.000 2.085 244 E HA -0.220 4.133 4.350 0.004 0.000 0.194 244 E C 1.954 178.634 176.600 0.134 0.000 0.994 244 E CA 1.638 58.180 56.400 0.237 0.000 0.801 244 E CB -0.181 29.633 29.700 0.189 0.000 0.743 244 E HN 0.576 nan 8.360 nan 0.000 0.453 245 M N -0.502 119.145 119.600 0.078 0.000 2.117 245 M HA -0.150 4.333 4.480 0.004 0.000 0.262 245 M C 1.947 178.205 176.300 -0.071 0.000 1.065 245 M CA 1.081 56.336 55.300 -0.076 0.000 1.114 245 M CB 0.091 32.554 32.600 -0.228 0.000 1.361 245 M HN -0.001 nan 8.290 nan 0.000 0.408 246 V N -0.246 119.731 119.914 0.106 0.000 2.261 246 V HA -0.268 3.854 4.120 0.004 0.000 0.246 246 V C 2.231 178.378 176.094 0.088 0.000 1.047 246 V CA 1.948 64.348 62.300 0.166 0.000 1.015 246 V CB -0.752 31.243 31.823 0.287 0.000 0.642 246 V HN 0.492 nan 8.190 nan 0.000 0.446 247 I N -0.089 120.537 120.570 0.093 0.000 2.208 247 I HA -0.200 3.973 4.170 0.004 0.000 0.245 247 I C 2.499 178.565 176.117 -0.085 0.000 1.097 247 I CA 1.673 62.897 61.300 -0.126 0.000 1.363 247 I CB -0.372 37.428 38.000 -0.332 0.000 1.051 247 I HN 0.298 nan 8.210 nan 0.000 0.413 248 E N 0.427 120.614 120.200 -0.022 0.000 2.031 248 E HA -0.299 4.053 4.350 0.004 0.000 0.193 248 E C 2.179 178.760 176.600 -0.032 0.000 0.994 248 E CA 1.400 57.790 56.400 -0.016 0.000 0.800 248 E CB -0.490 29.215 29.700 0.007 0.000 0.752 248 E HN 0.527 nan 8.360 nan 0.000 0.447 249 K N 1.009 121.383 120.400 -0.044 0.000 2.059 249 K HA -0.230 4.093 4.320 0.004 0.000 0.212 249 K C 2.096 178.690 176.600 -0.009 0.000 1.050 249 K CA 1.846 58.117 56.287 -0.026 0.000 0.927 249 K CB -0.207 32.280 32.500 -0.023 0.000 0.714 249 K HN 0.073 nan 8.250 nan 0.000 0.447 250 A N 1.381 124.186 122.820 -0.024 0.000 1.851 250 A HA -0.225 4.098 4.320 0.004 0.000 0.216 250 A C 2.011 179.557 177.584 -0.063 0.000 1.195 250 A CA 2.102 54.114 52.037 -0.041 0.000 0.622 250 A CB -0.601 18.352 19.000 -0.077 0.000 0.831 250 A HN 0.406 nan 8.150 nan 0.000 0.444 251 K N -1.254 119.084 120.400 -0.104 0.000 2.074 251 K HA -0.200 4.123 4.320 0.004 0.000 0.209 251 K C 2.315 178.878 176.600 -0.061 0.000 1.048 251 K CA 1.609 57.813 56.287 -0.139 0.000 0.926 251 K CB -0.187 32.180 32.500 -0.222 0.000 0.713 251 K HN 0.186 nan 8.250 nan 0.000 0.444 252 R N 1.214 121.705 120.500 -0.015 0.000 2.096 252 R HA -0.016 4.326 4.340 0.004 0.000 0.235 252 R C 2.070 178.426 176.300 0.092 0.000 1.127 252 R CA 1.132 57.258 56.100 0.044 0.000 0.968 252 R CB -0.531 29.784 30.300 0.025 0.000 0.861 252 R HN 0.194 nan 8.270 nan 0.000 0.440 253 L N -0.638 120.616 121.223 0.051 0.000 2.156 253 L HA -0.093 4.249 4.340 0.004 0.000 0.208 253 L C 2.070 178.988 176.870 0.079 0.000 1.095 253 L CA 0.759 55.636 54.840 0.063 0.000 0.770 253 L CB -0.409 41.669 42.059 0.032 0.000 0.914 253 L HN -0.004 nan 8.230 nan 0.000 0.439 254 V N 0.021 119.951 119.914 0.027 0.000 2.515 254 V HA -0.210 3.912 4.120 0.004 0.000 0.250 254 V C 2.167 178.272 176.094 0.017 0.000 1.058 254 V CA 1.453 63.753 62.300 0.000 0.000 1.064 254 V CB -0.512 31.278 31.823 -0.055 0.000 0.675 254 V HN 0.484 nan 8.190 nan 0.000 0.461 255 E N -0.812 119.415 120.200 0.045 0.000 2.409 255 E HA -0.127 4.226 4.350 0.004 0.000 0.198 255 E C 1.093 177.682 176.600 -0.019 0.000 1.024 255 E CA 0.608 57.020 56.400 0.021 0.000 0.861 255 E CB -0.115 29.615 29.700 0.050 0.000 0.788 255 E HN 0.729 nan 8.360 nan 0.000 0.521 256 H N 0.091 119.161 119.070 0.000 0.000 2.469 256 H HA 0.217 4.776 4.556 0.004 0.000 0.286 256 H C 0.034 175.361 175.328 -0.001 0.000 1.106 256 H CA -0.130 55.925 56.048 0.011 0.000 1.055 256 H CB 0.455 30.240 29.762 0.038 0.000 1.618 256 H HN -0.019 nan 8.280 nan 0.000 0.559 257 K N 0.473 120.904 120.400 0.052 0.000 3.341 257 K HA -0.180 4.143 4.320 0.004 0.000 0.305 257 K C -0.161 176.449 176.600 0.016 0.000 1.270 257 K CA 0.584 56.881 56.287 0.017 0.000 0.897 257 K CB -0.622 31.881 32.500 0.006 0.000 1.264 257 K HN 0.277 nan 8.250 nan 0.000 0.468 258 K N 0.783 121.199 120.400 0.026 0.000 2.087 258 K HA 0.192 4.515 4.320 0.004 0.000 0.255 258 K C -0.536 176.054 176.600 -0.015 0.000 0.988 258 K CA -0.682 55.606 56.287 0.002 0.000 0.915 258 K CB 0.730 33.229 32.500 -0.002 0.000 1.043 258 K HN 0.024 nan 8.250 nan 0.000 0.457 259 D N 1.774 122.159 120.400 -0.025 0.000 2.359 259 D HA 0.167 4.810 4.640 0.004 0.000 0.230 259 D C -0.670 175.611 176.300 -0.032 0.000 1.118 259 D CA -0.222 53.758 54.000 -0.034 0.000 0.844 259 D CB 1.383 42.160 40.800 -0.039 0.000 1.059 259 D HN 0.018 nan 8.370 nan 0.000 0.493 260 V N 3.396 123.290 119.914 -0.033 0.000 2.612 260 V HA 0.477 4.600 4.120 0.004 0.000 0.301 260 V C 0.492 176.571 176.094 -0.024 0.000 1.046 260 V CA -0.742 61.544 62.300 -0.024 0.000 0.946 260 V CB 1.905 33.715 31.823 -0.023 0.000 1.003 260 V HN 0.350 nan 8.190 nan 0.000 0.459 261 I N 4.756 125.322 120.570 -0.006 0.000 2.466 261 I HA 0.520 4.693 4.170 0.004 0.000 0.289 261 I C -0.937 175.202 176.117 0.036 0.000 1.026 261 I CA -0.445 60.858 61.300 0.005 0.000 1.078 261 I CB 2.018 40.020 38.000 0.003 0.000 1.249 261 I HN 0.404 nan 8.210 nan 0.000 0.429 262 I N 6.510 127.115 120.570 0.059 0.000 2.355 262 I HA 0.330 4.503 4.170 0.004 0.000 0.288 262 I C -0.328 175.865 176.117 0.128 0.000 0.999 262 I CA -0.447 60.920 61.300 0.112 0.000 1.163 262 I CB 1.525 39.625 38.000 0.168 0.000 1.316 262 I HN 0.306 nan 8.210 nan 0.000 0.454 263 L N 7.042 128.328 121.223 0.104 0.000 2.261 263 L HA 0.371 4.714 4.340 0.004 0.000 0.289 263 L C -0.584 176.341 176.870 0.093 0.000 1.059 263 L CA -0.545 54.348 54.840 0.089 0.000 0.816 263 L CB 0.992 43.085 42.059 0.057 0.000 1.191 263 L HN 0.433 nan 8.230 nan 0.000 0.431 264 L N 3.943 125.224 121.223 0.098 0.000 2.287 264 L HA 0.455 4.798 4.340 0.004 0.000 0.287 264 L C -0.530 176.323 176.870 -0.027 0.000 1.022 264 L CA 0.007 54.875 54.840 0.047 0.000 0.814 264 L CB 1.423 43.524 42.059 0.070 0.000 1.217 264 L HN 0.333 nan 8.230 nan 0.000 0.420 265 D N 3.407 123.776 120.400 -0.051 0.000 2.412 265 D HA 0.366 5.009 4.640 0.004 0.000 0.224 265 D C -0.485 175.746 176.300 -0.116 0.000 1.093 265 D CA 0.541 54.498 54.000 -0.073 0.000 0.850 265 D CB 0.673 41.445 40.800 -0.048 0.000 1.046 265 D HN 0.663 nan 8.370 nan 0.000 0.507 266 S N 3.249 118.862 115.700 -0.146 0.000 3.837 266 S HA -0.209 4.263 4.470 0.004 0.000 0.627 266 S C 0.948 175.409 174.600 -0.232 0.000 0.633 266 S CA 0.236 58.329 58.200 -0.178 0.000 1.421 266 S CB -1.431 61.679 63.200 -0.150 0.000 0.844 266 S HN 0.602 nan 8.310 nan 0.000 0.880 267 I N 4.489 124.873 120.570 -0.310 0.000 2.361 267 I HA -0.066 4.107 4.170 0.004 0.000 0.251 267 I C 2.299 178.211 176.117 -0.342 0.000 1.133 267 I CA 2.779 63.835 61.300 -0.407 0.000 1.413 267 I CB -0.451 37.144 38.000 -0.676 0.000 1.073 267 I HN 0.889 nan 8.210 nan 0.000 0.424 268 T N -0.981 113.401 114.554 -0.287 0.000 2.867 268 T HA -0.145 4.208 4.350 0.004 0.000 0.268 268 T C 2.123 176.755 174.700 -0.113 0.000 1.057 268 T CA 0.950 62.948 62.100 -0.169 0.000 1.136 268 T CB -0.330 68.466 68.868 -0.119 0.000 0.874 268 T HN 0.297 nan 8.240 nan 0.000 0.466 269 R N 0.524 120.935 120.500 -0.148 0.000 2.062 269 R HA 0.156 4.498 4.340 0.004 0.000 0.229 269 R C 2.454 178.658 176.300 -0.160 0.000 1.128 269 R CA 0.907 56.912 56.100 -0.157 0.000 0.960 269 R CB -1.503 28.678 30.300 -0.198 0.000 0.855 269 R HN 0.413 nan 8.270 nan 0.000 0.432 270 L N 1.158 122.279 121.223 -0.169 0.000 2.013 270 L HA -0.137 4.206 4.340 0.004 0.000 0.212 270 L C 2.176 179.070 176.870 0.039 0.000 1.073 270 L CA 2.198 56.965 54.840 -0.123 0.000 0.753 270 L CB -1.030 40.922 42.059 -0.178 0.000 0.890 270 L HN 0.184 nan 8.230 nan 0.000 0.432 271 A N -0.354 122.500 122.820 0.057 0.000 1.908 271 A HA -0.208 4.114 4.320 0.004 0.000 0.218 271 A C 2.238 179.901 177.584 0.132 0.000 1.181 271 A CA 1.677 53.812 52.037 0.163 0.000 0.627 271 A CB -0.525 18.548 19.000 0.121 0.000 0.818 271 A HN 0.522 nan 8.150 nan 0.000 0.445 272 R N 0.031 120.558 120.500 0.044 0.000 2.105 272 R HA -0.108 4.234 4.340 0.004 0.000 0.239 272 R C 2.348 178.682 176.300 0.056 0.000 1.135 272 R CA 1.445 57.569 56.100 0.040 0.000 0.967 272 R CB -1.335 28.965 30.300 -0.000 0.000 0.861 272 R HN 0.519 nan 8.270 nan 0.000 0.442 273 A N 1.146 123.981 122.820 0.024 0.000 1.845 273 A HA -0.186 4.137 4.320 0.004 0.000 0.215 273 A C 2.056 179.643 177.584 0.004 0.000 1.195 273 A CA 1.240 53.286 52.037 0.015 0.000 0.616 273 A CB -0.956 18.023 19.000 -0.036 0.000 0.832 273 A HN 0.262 nan 8.150 nan 0.000 0.443 274 Y N 0.619 120.957 120.300 0.063 0.000 2.139 274 Y HA -0.262 4.290 4.550 0.004 0.000 0.282 274 Y C 2.528 178.464 175.900 0.061 0.000 1.179 274 Y CA 1.630 59.767 58.100 0.063 0.000 1.161 274 Y CB -0.516 37.986 38.460 0.069 0.000 0.970 274 Y HN 0.480 nan 8.280 nan 0.000 0.511 275 N N -0.387 118.440 118.700 0.212 0.000 2.166 275 N HA -0.183 4.559 4.740 0.004 0.000 0.186 275 N C 1.945 177.516 175.510 0.102 0.000 1.019 275 N CA 1.880 55.015 53.050 0.141 0.000 0.856 275 N CB -0.117 38.436 38.487 0.111 0.000 0.993 275 N HN 0.496 nan 8.380 nan 0.000 0.426 276 T N -1.716 112.889 114.554 0.086 0.000 3.043 276 T HA 0.065 4.418 4.350 0.004 0.000 0.263 276 T C 1.922 176.659 174.700 0.061 0.000 1.094 276 T CA 0.641 62.780 62.100 0.064 0.000 1.127 276 T CB -0.027 68.874 68.868 0.053 0.000 0.905 276 T HN -0.039 nan 8.240 nan 0.000 0.490 277 V N 1.055 121.011 119.914 0.071 0.000 2.725 277 V HA 0.243 4.365 4.120 0.004 0.000 0.247 277 V C 1.373 177.522 176.094 0.092 0.000 1.058 277 V CA 0.262 62.600 62.300 0.064 0.000 1.080 277 V CB 0.185 32.030 31.823 0.036 0.000 0.713 277 V HN 0.335 nan 8.190 nan 0.000 0.465 278 V N 2.517 122.507 119.914 0.127 0.000 2.572 278 V HA 0.163 4.285 4.120 0.004 0.000 0.291 278 V C -1.458 174.686 176.094 0.083 0.000 1.039 278 V CA -1.116 61.257 62.300 0.122 0.000 1.055 278 V CB 0.876 32.788 31.823 0.149 0.000 0.969 278 V HN 0.396 nan 8.190 nan 0.000 0.482 279 P HA 0.286 nan 4.420 nan 0.000 0.288 279 P C -0.140 177.188 177.300 0.047 0.000 1.291 279 P CA -0.305 62.826 63.100 0.051 0.000 0.766 279 P CB 0.304 32.031 31.700 0.045 0.000 1.242 285 L N 2.726 123.958 121.223 0.016 0.000 2.375 285 L HA 0.733 5.076 4.340 0.004 0.000 0.268 285 L C 1.215 178.096 176.870 0.018 0.000 1.058 285 L CA 0.318 55.169 54.840 0.020 0.000 0.803 285 L CB 2.179 44.250 42.059 0.021 0.000 1.212 285 L HN 0.835 nan 8.230 nan 0.000 0.451 286 T N -3.628 110.938 114.554 0.021 0.000 3.130 286 T HA 0.300 4.652 4.350 0.004 0.000 0.288 286 T C 0.635 175.349 174.700 0.024 0.000 0.936 286 T CA 0.405 62.517 62.100 0.020 0.000 0.897 286 T CB 0.571 69.449 68.868 0.018 0.000 1.178 286 T HN 0.869 nan 8.240 nan 0.000 0.543 287 G N -0.899 107.917 108.800 0.026 0.000 4.470 287 G HA2 0.426 4.389 3.960 0.004 0.000 0.220 287 G HA3 0.426 4.389 3.960 0.004 0.000 0.220 287 G C 0.781 175.698 174.900 0.028 0.000 0.780 287 G CA 0.236 45.352 45.100 0.027 0.000 0.977 287 G HN 1.404 nan 8.290 nan 0.000 0.749 288 G N -1.268 107.549 108.800 0.028 0.000 2.705 288 G HA2 0.210 4.173 3.960 0.004 0.000 0.193 288 G HA3 0.210 4.173 3.960 0.004 0.000 0.193 288 G C 0.265 175.186 174.900 0.036 0.000 1.015 288 G CA 0.625 45.742 45.100 0.030 0.000 0.743 288 G HN 1.775 nan 8.290 nan 0.000 0.476 289 V N 1.586 121.524 119.914 0.040 0.000 2.435 289 V HA 0.681 4.804 4.120 0.004 0.000 0.290 289 V C -0.294 175.827 176.094 0.045 0.000 1.030 289 V CA -0.344 61.986 62.300 0.050 0.000 0.881 289 V CB 1.497 33.356 31.823 0.061 0.000 0.983 289 V HN 0.290 nan 8.190 nan 0.000 0.445 290 D N 5.061 125.491 120.400 0.050 0.000 2.487 290 D HA 0.358 5.000 4.640 0.004 0.000 0.243 290 D C 1.146 177.471 176.300 0.042 0.000 1.154 290 D CA 0.966 54.993 54.000 0.045 0.000 0.876 290 D CB 1.729 42.562 40.800 0.054 0.000 1.161 290 D HN 0.836 nan 8.370 nan 0.000 0.478 291 A N 4.486 127.322 122.820 0.026 0.000 1.851 291 A HA -0.278 4.044 4.320 0.004 0.000 0.216 291 A C 2.110 179.701 177.584 0.013 0.000 1.195 291 A CA 1.302 53.346 52.037 0.013 0.000 0.622 291 A CB -0.703 18.297 19.000 -0.000 0.000 0.831 291 A HN 0.826 nan 8.150 nan 0.000 0.444 292 N N 0.186 118.894 118.700 0.014 0.000 2.182 292 N HA -0.327 4.416 4.740 0.004 0.000 0.200 292 N C 1.775 177.320 175.510 0.059 0.000 0.989 292 N CA 2.202 55.267 53.050 0.026 0.000 0.907 292 N CB -0.320 38.188 38.487 0.034 0.000 1.048 292 N HN 0.494 nan 8.380 nan 0.000 0.494 293 A N 0.498 123.358 122.820 0.066 0.000 1.968 293 A HA 0.013 4.336 4.320 0.004 0.000 0.217 293 A C 2.299 179.928 177.584 0.075 0.000 1.169 293 A CA 0.606 52.697 52.037 0.090 0.000 0.638 293 A CB -0.413 18.655 19.000 0.112 0.000 0.812 293 A HN 0.315 nan 8.150 nan 0.000 0.446 294 L N -0.950 120.315 121.223 0.069 0.000 2.622 294 L HA -0.076 4.266 4.340 0.004 0.000 0.233 294 L C 2.162 179.059 176.870 0.046 0.000 1.156 294 L CA 0.577 55.456 54.840 0.065 0.000 0.866 294 L CB -0.671 41.407 42.059 0.032 0.000 0.980 294 L HN 0.610 nan 8.230 nan 0.000 0.448 295 H N 1.167 120.189 119.070 -0.080 0.000 2.253 295 H HA -0.172 4.387 4.556 0.004 0.000 0.296 295 H C 2.199 177.452 175.328 -0.125 0.000 1.074 295 H CA 1.685 57.679 56.048 -0.090 0.000 1.263 295 H CB 0.299 30.018 29.762 -0.071 0.000 1.363 295 H HN 0.268 nan 8.280 nan 0.000 0.489 296 R N -0.291 119.980 120.500 -0.381 0.000 2.096 296 R HA -0.076 4.267 4.340 0.004 0.000 0.235 296 R C -0.744 175.323 176.300 -0.388 0.000 1.127 296 R CA 1.260 56.990 56.100 -0.616 0.000 0.968 296 R CB -1.672 27.992 30.300 -1.060 0.000 0.861 296 R HN 0.481 nan 8.270 nan 0.000 0.440 297 P HA -0.082 nan 4.420 nan 0.000 0.215 297 P C 1.015 178.545 177.300 0.383 0.000 1.157 297 P CA 1.156 64.367 63.100 0.185 0.000 0.859 297 P CB -0.108 31.780 31.700 0.312 0.000 0.786 298 K N -0.458 120.093 120.400 0.251 0.000 2.152 298 K HA -0.155 4.168 4.320 0.004 0.000 0.206 298 K C 2.286 179.021 176.600 0.224 0.000 1.048 298 K CA 1.070 57.458 56.287 0.169 0.000 0.933 298 K CB -0.268 32.191 32.500 -0.069 0.000 0.721 298 K HN 0.085 nan 8.250 nan 0.000 0.447 299 R N 0.258 120.834 120.500 0.127 0.000 2.062 299 R HA -0.102 4.241 4.340 0.004 0.000 0.231 299 R C 2.232 178.647 176.300 0.190 0.000 1.136 299 R CA 1.257 57.413 56.100 0.093 0.000 0.948 299 R CB -0.584 29.674 30.300 -0.069 0.000 0.845 299 R HN 0.186 nan 8.270 nan 0.000 0.430 300 F N 0.445 120.468 119.950 0.121 0.000 2.087 300 F HA -0.305 4.224 4.527 0.004 0.000 0.299 300 F C 2.147 178.098 175.800 0.251 0.000 1.100 300 F CA 1.811 59.916 58.000 0.175 0.000 1.226 300 F CB -0.453 38.671 39.000 0.207 0.000 0.983 300 F HN -0.001 nan 8.300 nan 0.000 0.479 301 F N 0.334 120.544 119.950 0.434 0.000 2.113 301 F HA -0.026 4.504 4.527 0.004 0.000 0.297 301 F C 2.527 178.415 175.800 0.147 0.000 1.103 301 F CA 1.023 59.220 58.000 0.328 0.000 1.248 301 F CB -0.876 38.387 39.000 0.438 0.000 0.999 301 F HN 0.025 nan 8.300 nan 0.000 0.475 302 G N -0.055 108.867 108.800 0.202 0.000 2.507 302 G HA2 -0.376 3.587 3.960 0.004 0.000 0.221 302 G HA3 -0.376 3.587 3.960 0.004 0.000 0.221 302 G C 1.698 176.564 174.900 -0.057 0.000 1.119 302 G CA 0.869 45.992 45.100 0.037 0.000 0.751 302 G HN 0.542 nan 8.290 nan 0.000 0.574 303 A N 0.853 123.629 122.820 -0.075 0.000 1.972 303 A HA 0.455 4.778 4.320 0.004 0.000 0.219 303 A C 1.927 179.405 177.584 -0.176 0.000 1.169 303 A CA 1.271 53.216 52.037 -0.153 0.000 0.635 303 A CB -0.687 18.179 19.000 -0.223 0.000 0.810 303 A HN 1.199 nan 8.150 nan 0.000 0.446 304 A N 1.101 123.806 122.820 -0.193 0.000 2.563 304 A HA 0.384 4.706 4.320 0.004 0.000 0.256 304 A C 0.696 178.180 177.584 -0.167 0.000 1.056 304 A CA 0.611 52.532 52.037 -0.194 0.000 0.775 304 A CB -0.387 18.455 19.000 -0.264 0.000 0.973 304 A HN 0.774 nan 8.150 nan 0.000 0.516 305 R N 1.585 122.004 120.500 -0.135 0.000 2.716 305 R HA 0.453 4.796 4.340 0.004 0.000 0.271 305 R C -1.383 174.863 176.300 -0.091 0.000 1.028 305 R CA -0.916 55.119 56.100 -0.109 0.000 0.883 305 R CB 0.905 31.144 30.300 -0.102 0.000 1.250 305 R HN 0.529 nan 8.270 nan 0.000 0.465 306 N N 0.975 119.631 118.700 -0.073 0.000 2.437 306 N HA 0.237 4.980 4.740 0.004 0.000 0.259 306 N C -1.072 174.406 175.510 -0.054 0.000 0.983 306 N CA -0.496 52.517 53.050 -0.061 0.000 0.937 306 N CB 1.729 40.185 38.487 -0.051 0.000 1.122 306 N HN 0.469 nan 8.380 nan 0.000 0.499 307 V N 3.748 123.630 119.914 -0.054 0.000 2.583 307 V HA 0.096 4.219 4.120 0.004 0.000 0.287 307 V C 1.686 177.759 176.094 -0.036 0.000 1.051 307 V CA -0.339 61.932 62.300 -0.048 0.000 1.010 307 V CB 1.201 32.992 31.823 -0.053 0.000 0.988 307 V HN 0.831 nan 8.190 nan 0.000 0.478 308 E N 3.568 123.750 120.200 -0.031 0.000 2.051 308 E HA -0.182 4.171 4.350 0.004 0.000 0.192 308 E C 1.369 177.956 176.600 -0.022 0.000 0.991 308 E CA 1.305 57.690 56.400 -0.024 0.000 0.799 308 E CB 0.178 29.866 29.700 -0.020 0.000 0.748 308 E HN 0.855 nan 8.360 nan 0.000 0.449 309 E N 0.591 120.776 120.200 -0.024 0.000 2.382 309 E HA 0.123 4.475 4.350 0.004 0.000 0.190 309 E C 0.619 177.204 176.600 -0.024 0.000 1.125 309 E CA 0.626 57.012 56.400 -0.023 0.000 0.929 309 E CB -0.137 29.549 29.700 -0.025 0.000 1.053 309 E HN 0.334 nan 8.360 nan 0.000 0.475 310 G N -0.248 108.537 108.800 -0.024 0.000 2.699 310 G HA2 0.246 4.209 3.960 0.004 0.000 0.686 310 G HA3 0.246 4.209 3.960 0.004 0.000 0.686 310 G C 0.243 175.128 174.900 -0.026 0.000 1.301 310 G CA -0.230 44.857 45.100 -0.022 0.000 0.816 310 G HN 0.966 nan 8.290 nan 0.000 0.595 311 G N -1.159 107.627 108.800 -0.024 0.000 2.846 311 G HA2 0.469 4.432 3.960 0.004 0.000 0.660 311 G HA3 0.469 4.432 3.960 0.004 0.000 0.660 311 G C 0.285 175.162 174.900 -0.039 0.000 1.464 311 G CA 0.870 45.954 45.100 -0.026 0.000 0.891 311 G HN 3.026 nan 8.290 nan 0.000 0.552 312 S N -1.288 114.385 115.700 -0.045 0.000 2.547 312 S HA 0.676 5.149 4.470 0.004 0.000 0.270 312 S C -1.274 173.286 174.600 -0.067 0.000 1.150 312 S CA -0.490 57.675 58.200 -0.059 0.000 0.850 312 S CB 2.115 65.280 63.200 -0.058 0.000 1.118 312 S HN 2.107 nan 8.310 nan 0.000 0.461 313 L N 2.741 123.914 121.223 -0.084 0.000 2.324 313 L HA 0.669 5.012 4.340 0.004 0.000 0.274 313 L C 0.003 176.818 176.870 -0.091 0.000 1.012 313 L CA 0.185 54.970 54.840 -0.093 0.000 0.859 313 L CB 1.000 42.983 42.059 -0.127 0.000 1.224 313 L HN 1.054 nan 8.230 nan 0.000 0.429 314 T N 5.393 119.906 114.554 -0.069 0.000 2.829 314 T HA 0.728 5.081 4.350 0.004 0.000 0.282 314 T C -0.316 174.368 174.700 -0.025 0.000 0.990 314 T CA -0.358 61.706 62.100 -0.059 0.000 1.028 314 T CB 0.402 69.237 68.868 -0.055 0.000 0.951 314 T HN 0.460 nan 8.240 nan 0.000 0.460 315 I N 5.225 125.787 120.570 -0.013 0.000 2.499 315 I HA 0.446 4.619 4.170 0.004 0.000 0.288 315 I C -0.754 175.457 176.117 0.157 0.000 1.048 315 I CA -1.106 60.248 61.300 0.089 0.000 1.062 315 I CB 2.062 40.142 38.000 0.134 0.000 1.238 315 I HN 0.522 nan 8.210 nan 0.000 0.426 316 I N 5.191 125.871 120.570 0.183 0.000 2.418 316 I HA 0.668 4.841 4.170 0.004 0.000 0.287 316 I C -0.080 176.144 176.117 0.177 0.000 1.008 316 I CA -0.504 60.904 61.300 0.179 0.000 1.104 316 I CB 1.523 39.580 38.000 0.096 0.000 1.264 316 I HN 0.592 nan 8.210 nan 0.000 0.438 317 A N 4.410 127.338 122.820 0.180 0.000 2.393 317 A HA 0.769 5.091 4.320 0.004 0.000 0.306 317 A C 0.085 177.620 177.584 -0.081 0.000 1.050 317 A CA -0.555 51.493 52.037 0.019 0.000 0.724 317 A CB 1.341 20.286 19.000 -0.092 0.000 1.248 317 A HN 0.738 nan 8.150 nan 0.000 0.424 318 T N 0.007 114.495 114.554 -0.111 0.000 2.897 318 T HA 0.638 4.990 4.350 0.004 0.000 0.294 318 T C 0.117 174.697 174.700 -0.200 0.000 1.004 318 T CA 0.149 62.171 62.100 -0.131 0.000 1.106 318 T CB 1.333 70.138 68.868 -0.105 0.000 0.949 318 T HN 1.605 nan 8.240 nan 0.000 0.520 319 A N 4.076 126.786 122.820 -0.184 0.000 2.287 319 A HA 0.662 4.984 4.320 0.004 0.000 0.317 319 A C 0.038 177.510 177.584 -0.187 0.000 1.220 319 A CA -0.999 50.929 52.037 -0.182 0.000 0.835 319 A CB 0.435 19.407 19.000 -0.046 0.000 1.180 319 A HN 0.929 nan 8.150 nan 0.000 0.500 320 L N 2.720 123.847 121.223 -0.160 0.000 2.395 320 L HA 0.568 4.910 4.340 0.004 0.000 0.269 320 L C -0.091 176.682 176.870 -0.161 0.000 1.133 320 L CA -0.018 54.734 54.840 -0.146 0.000 0.812 320 L CB 0.778 42.770 42.059 -0.112 0.000 1.125 320 L HN 0.592 nan 8.230 nan 0.000 0.452 321 I N 1.211 121.680 120.570 -0.168 0.000 2.842 321 I HA 0.125 4.298 4.170 0.004 0.000 0.297 321 I C -0.914 175.131 176.117 -0.119 0.000 1.380 321 I CA -0.297 60.887 61.300 -0.193 0.000 1.018 321 I CB 2.207 39.988 38.000 -0.365 0.000 1.311 321 I HN 0.668 nan 8.210 nan 0.000 0.439 322 D N 1.950 122.301 120.400 -0.082 0.000 3.017 322 D HA -0.167 4.476 4.640 0.004 0.000 0.220 322 D C 1.024 177.297 176.300 -0.045 0.000 1.141 322 D CA 1.375 55.343 54.000 -0.053 0.000 0.848 322 D CB -0.407 40.361 40.800 -0.055 0.000 1.102 322 D HN 0.794 nan 8.370 nan 0.000 0.427 323 T N -3.843 110.684 114.554 -0.045 0.000 3.100 323 T HA 0.356 4.709 4.350 0.004 0.000 0.253 323 T C 1.804 176.487 174.700 -0.029 0.000 1.118 323 T CA 0.716 62.792 62.100 -0.040 0.000 1.058 323 T CB 0.597 69.437 68.868 -0.046 0.000 0.953 323 T HN 0.834 nan 8.240 nan 0.000 0.515 324 G N 1.045 109.832 108.800 -0.021 0.000 2.168 324 G HA2 -0.258 3.705 3.960 0.004 0.000 0.257 324 G HA3 -0.258 3.705 3.960 0.004 0.000 0.257 324 G C 0.105 175.000 174.900 -0.010 0.000 0.997 324 G CA 0.355 45.447 45.100 -0.013 0.000 0.708 324 G HN 0.991 nan 8.290 nan 0.000 0.520 325 S N -0.831 114.864 115.700 -0.010 0.000 2.457 325 S HA 0.568 5.040 4.470 0.004 0.000 0.289 325 S C 1.490 176.095 174.600 0.009 0.000 1.163 325 S CA 0.166 58.364 58.200 -0.003 0.000 1.078 325 S CB 1.254 64.449 63.200 -0.009 0.000 0.987 325 S HN 0.357 nan 8.310 nan 0.000 0.482 326 K N 3.751 124.160 120.400 0.014 0.000 2.032 326 K HA -0.131 4.192 4.320 0.004 0.000 0.209 326 K C 2.083 178.702 176.600 0.033 0.000 1.048 326 K CA 2.063 58.364 56.287 0.024 0.000 0.927 326 K CB -0.209 32.304 32.500 0.021 0.000 0.712 326 K HN 0.829 nan 8.250 nan 0.000 0.441 327 M N 0.757 120.375 119.600 0.029 0.000 2.080 327 M HA -0.245 4.238 4.480 0.004 0.000 0.260 327 M C 0.912 177.239 176.300 0.046 0.000 1.068 327 M CA 1.977 57.299 55.300 0.037 0.000 1.109 327 M CB -0.106 32.512 32.600 0.030 0.000 1.342 327 M HN 0.080 nan 8.290 nan 0.000 0.405 328 D N 0.330 120.749 120.400 0.031 0.000 2.149 328 D HA -0.174 4.469 4.640 0.004 0.000 0.198 328 D C 2.015 178.359 176.300 0.073 0.000 0.990 328 D CA 1.187 55.205 54.000 0.030 0.000 0.839 328 D CB -0.394 40.404 40.800 -0.005 0.000 0.948 328 D HN 0.436 nan 8.370 nan 0.000 0.460 329 E N 0.453 120.698 120.200 0.074 0.000 2.051 329 E HA -0.093 4.260 4.350 0.004 0.000 0.192 329 E C 2.439 179.129 176.600 0.150 0.000 0.991 329 E CA 0.248 56.719 56.400 0.118 0.000 0.799 329 E CB -0.452 29.298 29.700 0.084 0.000 0.748 329 E HN 0.123 nan 8.360 nan 0.000 0.449 330 V N 1.534 121.510 119.914 0.103 0.000 2.295 330 V HA -0.252 3.870 4.120 0.004 0.000 0.246 330 V C 2.450 178.615 176.094 0.118 0.000 1.049 330 V CA 1.436 63.791 62.300 0.091 0.000 1.024 330 V CB -0.412 31.451 31.823 0.067 0.000 0.648 330 V HN 0.212 nan 8.190 nan 0.000 0.447 331 I N -0.997 119.658 120.570 0.143 0.000 2.151 331 I HA -0.341 3.831 4.170 0.004 0.000 0.243 331 I C 2.407 178.697 176.117 0.288 0.000 1.080 331 I CA 2.330 63.756 61.300 0.211 0.000 1.339 331 I CB -0.509 37.578 38.000 0.145 0.000 1.039 331 I HN 0.430 nan 8.210 nan 0.000 0.409 332 Y N 1.850 122.211 120.300 0.102 0.000 2.165 332 Y HA -0.260 4.293 4.550 0.004 0.000 0.286 332 Y C 2.494 178.480 175.900 0.143 0.000 1.155 332 Y CA 1.581 59.734 58.100 0.088 0.000 1.164 332 Y CB -0.298 38.176 38.460 0.023 0.000 0.978 332 Y HN 0.151 nan 8.280 nan 0.000 0.513 333 E N 0.172 120.323 120.200 -0.083 0.000 2.077 333 E HA -0.193 4.160 4.350 0.004 0.000 0.193 333 E C 1.857 178.383 176.600 -0.122 0.000 0.989 333 E CA 1.345 57.654 56.400 -0.151 0.000 0.800 333 E CB -0.128 29.564 29.700 -0.014 0.000 0.746 333 E HN 0.602 nan 8.360 nan 0.000 0.452 334 E N -0.677 119.503 120.200 -0.034 0.000 2.478 334 E HA -0.070 4.282 4.350 0.004 0.000 0.198 334 E C 1.239 177.681 176.600 -0.264 0.000 1.046 334 E CA 0.391 56.725 56.400 -0.110 0.000 0.870 334 E CB -0.023 29.626 29.700 -0.085 0.000 0.818 334 E HN 0.267 nan 8.360 nan 0.000 0.527 335 F N 0.514 120.382 119.950 -0.136 0.000 2.727 335 F HA 0.154 4.684 4.527 0.004 0.000 0.302 335 F C 0.983 176.709 175.800 -0.124 0.000 1.107 335 F CA -0.273 57.667 58.000 -0.099 0.000 1.277 335 F CB 0.487 39.406 39.000 -0.136 0.000 1.079 335 F HN -0.357 nan 8.300 nan 0.000 0.594 336 K N 1.112 121.426 120.400 -0.145 0.000 2.477 336 K HA 0.081 4.404 4.320 0.004 0.000 0.275 336 K C 1.129 177.709 176.600 -0.034 0.000 1.054 336 K CA 1.301 57.495 56.287 -0.154 0.000 1.135 336 K CB -0.285 32.087 32.500 -0.212 0.000 0.854 336 K HN 0.514 nan 8.250 nan 0.000 0.484 337 G N 1.880 110.698 108.800 0.029 0.000 2.279 337 G HA2 -0.358 3.605 3.960 0.004 0.000 0.223 337 G HA3 -0.358 3.605 3.960 0.004 0.000 0.223 337 G C 1.017 175.958 174.900 0.068 0.000 1.015 337 G CA 0.544 45.667 45.100 0.038 0.000 0.621 337 G HN 0.650 nan 8.290 nan 0.000 0.506 338 T N -0.335 114.290 114.554 0.118 0.000 2.904 338 T HA 0.391 4.744 4.350 0.004 0.000 0.267 338 T C 1.666 176.474 174.700 0.179 0.000 1.059 338 T CA 1.690 63.890 62.100 0.167 0.000 1.137 338 T CB -0.170 68.869 68.868 0.285 0.000 0.879 338 T HN 1.520 nan 8.240 nan 0.000 0.467 339 G N 1.629 110.587 108.800 0.264 0.000 2.537 339 G HA2 0.424 4.387 3.960 0.004 0.000 0.273 339 G HA3 0.424 4.387 3.960 0.004 0.000 0.273 339 G C 0.218 175.164 174.900 0.077 0.000 1.189 339 G CA -0.510 44.703 45.100 0.188 0.000 0.881 339 G HN 0.507 nan 8.290 nan 0.000 0.535 340 N N -1.795 116.920 118.700 0.024 0.000 2.171 340 N HA 0.182 4.924 4.740 0.004 0.000 0.212 340 N C 0.154 175.676 175.510 0.020 0.000 1.184 340 N CA -0.185 52.873 53.050 0.015 0.000 0.888 340 N CB 0.414 38.891 38.487 -0.016 0.000 1.038 340 N HN 0.576 nan 8.380 nan 0.000 0.517 341 M N -0.638 118.987 119.600 0.041 0.000 2.593 341 M HA 0.640 5.123 4.480 0.004 0.000 0.290 341 M C -1.972 174.376 176.300 0.080 0.000 1.244 341 M CA -0.459 54.866 55.300 0.042 0.000 0.857 341 M CB 2.620 35.232 32.600 0.021 0.000 1.738 341 M HN 0.130 nan 8.290 nan 0.000 0.461 342 E N 2.015 122.259 120.200 0.073 0.000 2.321 342 E HA 0.621 4.974 4.350 0.004 0.000 0.281 342 E C -2.026 174.619 176.600 0.074 0.000 0.910 342 E CA -1.003 55.445 56.400 0.080 0.000 0.770 342 E CB 2.161 31.940 29.700 0.131 0.000 1.225 342 E HN 0.715 nan 8.360 nan 0.000 0.417 343 L N 2.838 124.071 121.223 0.017 0.000 2.316 343 L HA 0.411 4.754 4.340 0.004 0.000 0.280 343 L C -1.463 175.396 176.870 -0.018 0.000 1.006 343 L CA -0.441 54.417 54.840 0.032 0.000 0.836 343 L CB 0.791 42.857 42.059 0.012 0.000 1.221 343 L HN 0.630 nan 8.230 nan 0.000 0.418 344 H N 4.743 123.817 119.070 0.005 0.000 2.527 344 H HA 0.528 5.087 4.556 0.005 0.000 0.321 344 H C -0.518 174.810 175.328 -0.000 0.000 1.087 344 H CA -0.133 55.915 56.048 0.000 0.000 1.337 344 H CB 0.989 30.755 29.762 0.006 0.000 1.440 344 H HN 0.480 nan 8.280 nan 0.000 0.490 345 L N 1.519 122.781 121.223 0.064 0.000 2.344 345 L HA 0.435 4.778 4.340 0.004 0.000 0.272 345 L C 0.287 177.185 176.870 0.047 0.000 1.035 345 L CA -0.661 54.206 54.840 0.047 0.000 0.807 345 L CB 1.694 43.760 42.059 0.011 0.000 1.237 345 L HN 0.487 nan 8.230 nan 0.000 0.442 346 S N 0.637 116.361 115.700 0.040 0.000 2.561 346 S HA 0.338 4.811 4.470 0.004 0.000 0.303 346 S C 0.685 175.293 174.600 0.013 0.000 1.110 346 S CA -0.659 57.557 58.200 0.026 0.000 1.034 346 S CB 1.613 64.830 63.200 0.028 0.000 1.010 346 S HN 0.670 nan 8.310 nan 0.000 0.482 347 R N 3.378 123.880 120.500 0.003 0.000 2.103 347 R HA -0.105 4.237 4.340 0.004 0.000 0.242 347 R C 1.961 178.259 176.300 -0.003 0.000 1.142 347 R CA 1.983 58.082 56.100 -0.001 0.000 0.960 347 R CB -0.145 30.151 30.300 -0.008 0.000 0.858 347 R HN 0.654 nan 8.270 nan 0.000 0.439 348 K N 0.180 120.577 120.400 -0.005 0.000 2.001 348 K HA -0.232 4.091 4.320 0.004 0.000 0.223 348 K C 2.006 178.596 176.600 -0.017 0.000 1.055 348 K CA 2.343 58.623 56.287 -0.010 0.000 0.965 348 K CB -0.473 32.022 32.500 -0.008 0.000 0.730 348 K HN 0.245 nan 8.250 nan 0.000 0.449 349 I N 0.687 121.249 120.570 -0.012 0.000 2.530 349 I HA -0.257 3.915 4.170 0.004 0.000 0.257 349 I C 2.453 178.543 176.117 -0.044 0.000 1.179 349 I CA 0.986 62.271 61.300 -0.025 0.000 1.440 349 I CB -0.432 37.566 38.000 -0.003 0.000 1.087 349 I HN 0.206 nan 8.210 nan 0.000 0.440 350 A N 0.730 123.540 122.820 -0.017 0.000 1.874 350 A HA -0.113 4.210 4.320 0.004 0.000 0.214 350 A C 2.258 179.828 177.584 -0.023 0.000 1.189 350 A CA 0.993 53.028 52.037 -0.003 0.000 0.615 350 A CB -0.338 18.681 19.000 0.032 0.000 0.830 350 A HN 0.281 nan 8.150 nan 0.000 0.443 351 E N 0.708 120.896 120.200 -0.019 0.000 2.130 351 E HA -0.183 4.170 4.350 0.004 0.000 0.196 351 E C 1.208 177.781 176.600 -0.046 0.000 0.998 351 E CA 1.095 57.483 56.400 -0.021 0.000 0.806 351 E CB -0.277 29.412 29.700 -0.017 0.000 0.738 351 E HN 0.462 nan 8.360 nan 0.000 0.459 352 K N 0.353 120.710 120.400 -0.072 0.000 2.458 352 K HA 0.086 4.409 4.320 0.004 0.000 0.194 352 K C 0.218 176.706 176.600 -0.186 0.000 1.024 352 K CA -0.183 56.044 56.287 -0.099 0.000 1.108 352 K CB 0.349 32.800 32.500 -0.082 0.000 0.846 352 K HN 0.054 nan 8.250 nan 0.000 0.518 353 R N 0.029 120.378 120.500 -0.252 0.000 3.758 353 R HA -0.139 4.204 4.340 0.004 0.000 0.299 353 R C -0.662 175.021 176.300 -1.027 0.000 1.182 353 R CA 0.366 56.116 56.100 -0.583 0.000 0.809 353 R CB -2.343 27.731 30.300 -0.377 0.000 1.249 353 R HN -0.058 nan 8.270 nan 0.000 0.497 354 V N 1.874 121.440 119.914 -0.581 0.000 2.368 354 V HA 0.142 4.265 4.120 0.004 0.000 0.266 354 V C 1.174 177.091 176.094 -0.295 0.000 1.045 354 V CA -0.021 62.016 62.300 -0.438 0.000 0.899 354 V CB 0.877 32.588 31.823 -0.187 0.000 1.006 354 V HN 0.086 nan 8.190 nan 0.000 0.470 355 F N 4.921 124.875 119.950 0.007 0.000 2.262 355 F HA 0.187 4.716 4.527 0.004 0.000 0.292 355 F C -0.593 175.213 175.800 0.009 0.000 1.081 355 F CA -0.190 57.813 58.000 0.005 0.000 1.355 355 F CB -1.277 37.723 39.000 0.001 0.000 1.069 355 F HN 0.436 nan 8.300 nan 0.000 0.506 356 P HA 0.048 nan 4.420 nan 0.000 0.262 356 P C -0.262 177.094 177.300 0.093 0.000 1.647 356 P CA 0.267 63.438 63.100 0.118 0.000 0.865 356 P CB -0.683 31.073 31.700 0.093 0.000 1.834 357 A N 1.357 124.233 122.820 0.094 0.000 3.125 357 A HA 0.058 4.381 4.320 0.004 0.000 0.272 357 A C 0.330 177.955 177.584 0.069 0.000 1.976 357 A CA 0.135 52.211 52.037 0.065 0.000 1.502 357 A CB -1.481 17.554 19.000 0.059 0.000 0.959 357 A HN 0.322 nan 8.150 nan 0.000 0.608 358 I N 0.894 121.515 120.570 0.084 0.000 2.330 358 I HA 0.116 4.289 4.170 0.004 0.000 0.289 358 I C 0.174 176.362 176.117 0.118 0.000 1.001 358 I CA -0.593 60.767 61.300 0.100 0.000 1.193 358 I CB 1.545 39.611 38.000 0.111 0.000 1.345 358 I HN 0.286 nan 8.210 nan 0.000 0.461 359 D N 5.993 126.457 120.400 0.108 0.000 2.542 359 D HA -0.152 4.491 4.640 0.004 0.000 0.242 359 D C 1.015 177.383 176.300 0.113 0.000 1.207 359 D CA 0.491 54.548 54.000 0.096 0.000 1.172 359 D CB 0.097 40.938 40.800 0.067 0.000 1.126 359 D HN 0.518 nan 8.370 nan 0.000 0.500 360 Y N 3.568 123.883 120.300 0.024 0.000 2.241 360 Y HA -0.265 4.288 4.550 0.005 0.000 0.286 360 Y C 1.521 177.424 175.900 0.004 0.000 1.166 360 Y CA 1.761 59.874 58.100 0.022 0.000 1.203 360 Y CB 0.032 38.511 38.460 0.032 0.000 0.977 360 Y HN 0.336 nan 8.280 nan 0.000 0.529 361 N N -0.729 118.078 118.700 0.178 0.000 2.494 361 N HA -0.006 4.736 4.740 0.004 0.000 0.182 361 N C 1.279 176.775 175.510 -0.024 0.000 1.076 361 N CA 0.363 53.469 53.050 0.093 0.000 0.908 361 N CB 0.058 38.573 38.487 0.047 0.000 0.967 361 N HN 0.284 nan 8.380 nan 0.000 0.449 362 R N -0.536 119.915 120.500 -0.082 0.000 2.365 362 R HA 0.258 4.600 4.340 0.004 0.000 0.223 362 R C -0.112 176.134 176.300 -0.091 0.000 0.899 362 R CA -0.021 55.958 56.100 -0.202 0.000 1.059 362 R CB 0.719 30.714 30.300 -0.509 0.000 1.086 362 R HN 0.018 nan 8.270 nan 0.000 0.522 363 S N -0.271 115.401 115.700 -0.046 0.000 2.669 363 S HA 0.744 5.216 4.470 0.004 0.000 0.270 363 S C 0.261 174.783 174.600 -0.130 0.000 1.225 363 S CA -0.223 57.966 58.200 -0.019 0.000 0.991 363 S CB 1.814 64.973 63.200 -0.069 0.000 0.987 363 S HN 0.419 nan 8.310 nan 0.000 0.552 364 G N -0.078 108.662 108.800 -0.100 0.000 2.345 364 G HA2 0.386 4.348 3.960 0.004 0.000 0.310 364 G HA3 0.386 4.348 3.960 0.004 0.000 0.310 364 G C -0.903 173.963 174.900 -0.057 0.000 1.476 364 G CA -0.250 44.772 45.100 -0.130 0.000 0.978 364 G HN 0.887 nan 8.290 nan 0.000 0.656 365 T N -0.836 113.679 114.554 -0.065 0.000 2.916 365 T HA 0.741 5.094 4.350 0.004 0.000 0.292 365 T C 0.090 174.781 174.700 -0.015 0.000 1.055 365 T CA -0.640 61.445 62.100 -0.026 0.000 1.009 365 T CB 1.498 70.349 68.868 -0.028 0.000 1.118 365 T HN 0.696 nan 8.240 nan 0.000 0.497 366 R N 2.425 122.927 120.500 0.004 0.000 2.539 366 R HA 0.284 4.627 4.340 0.004 0.000 0.275 366 R C 0.355 176.663 176.300 0.015 0.000 1.077 366 R CA -0.531 55.579 56.100 0.017 0.000 1.097 366 R CB 0.372 30.683 30.300 0.019 0.000 1.018 366 R HN 0.800 nan 8.270 nan 0.000 0.483 367 K N 1.159 121.578 120.400 0.032 0.000 3.160 367 K HA -0.272 4.050 4.320 0.004 0.000 0.280 367 K C 0.651 177.268 176.600 0.029 0.000 1.154 367 K CA 1.007 57.315 56.287 0.035 0.000 0.822 367 K CB -1.035 31.477 32.500 0.020 0.000 1.239 367 K HN 0.774 nan 8.250 nan 0.000 0.489 368 E N 1.233 121.447 120.200 0.023 0.000 2.257 368 E HA -0.314 4.038 4.350 0.004 0.000 0.229 368 E C 1.799 178.419 176.600 0.033 0.000 1.089 368 E CA 2.393 58.798 56.400 0.008 0.000 0.947 368 E CB -0.126 29.565 29.700 -0.014 0.000 0.808 368 E HN 0.625 nan 8.360 nan 0.000 0.471 369 E N 0.854 121.098 120.200 0.073 0.000 2.284 369 E HA -0.236 4.116 4.350 0.004 0.000 0.200 369 E C 1.918 178.544 176.600 0.044 0.000 1.008 369 E CA 1.310 57.757 56.400 0.077 0.000 0.829 369 E CB -0.381 29.374 29.700 0.092 0.000 0.744 369 E HN 0.425 nan 8.360 nan 0.000 0.491 370 L N -0.021 121.220 121.223 0.030 0.000 2.446 370 L HA 0.090 4.433 4.340 0.004 0.000 0.219 370 L C 2.265 179.141 176.870 0.010 0.000 1.116 370 L CA 0.213 55.064 54.840 0.017 0.000 0.844 370 L CB -0.028 42.038 42.059 0.011 0.000 0.970 370 L HN 0.060 nan 8.230 nan 0.000 0.457 371 L N -0.945 120.282 121.223 0.008 0.000 2.616 371 L HA 0.146 4.489 4.340 0.004 0.000 0.229 371 L C 0.740 177.614 176.870 0.006 0.000 1.110 371 L CA 0.018 54.859 54.840 0.001 0.000 0.884 371 L CB -0.067 41.987 42.059 -0.009 0.000 1.115 371 L HN 0.249 nan 8.230 nan 0.000 0.481 372 T N -3.597 110.965 114.554 0.013 0.000 2.916 372 T HA 0.475 4.828 4.350 0.004 0.000 0.292 372 T C 0.039 174.752 174.700 0.023 0.000 1.064 372 T CA -0.640 61.469 62.100 0.015 0.000 1.011 372 T CB 1.890 70.765 68.868 0.011 0.000 1.152 372 T HN 0.029 nan 8.240 nan 0.000 0.510 373 T N -0.275 114.291 114.554 0.022 0.000 2.889 373 T HA 0.253 4.606 4.350 0.004 0.000 0.291 373 T C 1.380 176.100 174.700 0.033 0.000 0.995 373 T CA -0.728 61.388 62.100 0.026 0.000 1.092 373 T CB 0.984 69.866 68.868 0.024 0.000 0.954 373 T HN 0.724 nan 8.240 nan 0.000 0.506 374 Q N 1.392 121.215 119.800 0.038 0.000 2.197 374 Q HA -0.268 4.075 4.340 0.004 0.000 0.211 374 Q C 1.755 177.784 176.000 0.048 0.000 0.993 374 Q CA 2.013 57.844 55.803 0.047 0.000 0.883 374 Q CB -0.379 28.384 28.738 0.040 0.000 0.916 374 Q HN 0.770 nan 8.270 nan 0.000 0.418 375 E N 0.990 121.214 120.200 0.040 0.000 2.077 375 E HA -0.180 4.173 4.350 0.004 0.000 0.193 375 E C 1.804 178.405 176.600 0.002 0.000 0.989 375 E CA 1.178 57.602 56.400 0.039 0.000 0.800 375 E CB -0.055 29.676 29.700 0.051 0.000 0.746 375 E HN 0.411 nan 8.360 nan 0.000 0.452 376 E N -0.098 120.101 120.200 -0.003 0.000 2.047 376 E HA -0.190 4.163 4.350 0.004 0.000 0.191 376 E C 2.030 178.603 176.600 -0.046 0.000 0.987 376 E CA 0.737 57.114 56.400 -0.038 0.000 0.799 376 E CB -0.070 29.622 29.700 -0.014 0.000 0.752 376 E HN 0.140 nan 8.360 nan 0.000 0.449 377 L N 1.429 122.664 121.223 0.021 0.000 1.989 377 L HA -0.255 4.087 4.340 0.004 0.000 0.211 377 L C 2.433 179.400 176.870 0.161 0.000 1.071 377 L CA 1.936 56.830 54.840 0.091 0.000 0.749 377 L CB -0.517 41.645 42.059 0.171 0.000 0.890 377 L HN 0.158 nan 8.230 nan 0.000 0.431 378 Q N -0.409 119.466 119.800 0.126 0.000 2.014 378 Q HA -0.311 4.032 4.340 0.004 0.000 0.207 378 Q C 2.291 178.296 176.000 0.007 0.000 0.993 378 Q CA 2.716 58.592 55.803 0.123 0.000 0.850 378 Q CB -0.356 28.431 28.738 0.082 0.000 0.916 378 Q HN 0.515 nan 8.270 nan 0.000 0.417 379 K N 0.070 120.316 120.400 -0.257 0.000 2.074 379 K HA -0.243 4.080 4.320 0.004 0.000 0.209 379 K C 1.962 178.247 176.600 -0.526 0.000 1.048 379 K CA 1.960 57.694 56.287 -0.921 0.000 0.926 379 K CB -0.198 31.578 32.500 -1.206 0.000 0.713 379 K HN 0.245 nan 8.250 nan 0.000 0.444 380 M N -0.831 118.628 119.600 -0.235 0.000 2.132 380 M HA -0.144 4.339 4.480 0.004 0.000 0.263 380 M C 1.956 178.231 176.300 -0.042 0.000 1.065 380 M CA 1.776 57.003 55.300 -0.122 0.000 1.122 380 M CB -0.386 32.127 32.600 -0.145 0.000 1.365 380 M HN 0.264 nan 8.290 nan 0.000 0.411 381 W N 0.462 121.759 121.300 -0.005 0.000 2.374 381 W HA -0.125 4.538 4.660 0.004 0.000 0.288 381 W C 2.001 178.561 176.519 0.068 0.000 1.218 381 W CA 0.695 58.063 57.345 0.038 0.000 1.245 381 W CB -0.182 29.290 29.460 0.021 0.000 1.126 381 W HN 0.130 nan 8.180 nan 0.000 0.545 382 I N -0.429 120.316 120.570 0.292 0.000 2.252 382 I HA -0.313 3.859 4.170 0.004 0.000 0.245 382 I C 2.362 178.640 176.117 0.269 0.000 1.102 382 I CA 1.109 62.583 61.300 0.289 0.000 1.385 382 I CB -0.607 37.633 38.000 0.400 0.000 1.064 382 I HN -0.043 nan 8.210 nan 0.000 0.414 383 L N 0.316 121.672 121.223 0.221 0.000 2.083 383 L HA -0.225 4.117 4.340 0.004 0.000 0.209 383 L C 2.743 179.706 176.870 0.155 0.000 1.083 383 L CA 1.482 56.437 54.840 0.191 0.000 0.752 383 L CB -0.247 41.887 42.059 0.125 0.000 0.899 383 L HN 0.181 nan 8.230 nan 0.000 0.433 384 R N -0.692 119.922 120.500 0.191 0.000 2.115 384 R HA -0.148 4.195 4.340 0.004 0.000 0.226 384 R C 2.264 178.706 176.300 0.238 0.000 1.100 384 R CA 0.914 57.154 56.100 0.234 0.000 0.980 384 R CB -0.085 30.289 30.300 0.123 0.000 0.875 384 R HN 0.304 nan 8.270 nan 0.000 0.445 385 K N 0.745 121.285 120.400 0.234 0.000 2.026 385 K HA -0.141 4.181 4.320 0.004 0.000 0.208 385 K C 2.051 178.736 176.600 0.143 0.000 1.048 385 K CA 1.310 57.710 56.287 0.189 0.000 0.929 385 K CB -0.122 32.482 32.500 0.173 0.000 0.713 385 K HN 0.113 nan 8.250 nan 0.000 0.439 386 I N -0.130 120.514 120.570 0.124 0.000 2.928 386 I HA -0.110 4.063 4.170 0.004 0.000 0.266 386 I C 1.421 177.522 176.117 -0.026 0.000 1.234 386 I CA 1.189 62.518 61.300 0.048 0.000 1.483 386 I CB 0.177 38.224 38.000 0.079 0.000 1.097 386 I HN 0.085 nan 8.210 nan 0.000 0.455 387 I N -0.152 120.437 120.570 0.031 0.000 3.228 387 I HA -0.110 4.063 4.170 0.004 0.000 0.279 387 I C 2.354 178.495 176.117 0.040 0.000 1.221 387 I CA 0.335 61.623 61.300 -0.020 0.000 1.458 387 I CB -0.885 37.058 38.000 -0.095 0.000 1.105 387 I HN 0.365 nan 8.210 nan 0.000 0.445 388 H N 3.341 122.434 119.070 0.038 0.000 2.289 388 H HA -0.158 4.401 4.556 0.004 0.000 0.294 388 H C -0.663 174.678 175.328 0.020 0.000 1.095 388 H CA 2.238 58.319 56.048 0.054 0.000 1.256 388 H CB -1.024 28.785 29.762 0.077 0.000 1.359 388 H HN 0.177 nan 8.280 nan 0.000 0.487 389 P HA 0.016 nan 4.420 nan 0.000 0.242 389 P C 0.222 177.474 177.300 -0.080 0.000 1.197 389 P CA 0.450 63.534 63.100 -0.027 0.000 0.765 389 P CB -0.134 31.587 31.700 0.034 0.000 0.936 390 M N -0.221 119.323 119.600 -0.093 0.000 2.235 390 M HA 0.349 4.831 4.480 0.004 0.000 0.351 390 M C 1.159 177.411 176.300 -0.079 0.000 1.178 390 M CA -0.148 55.093 55.300 -0.097 0.000 1.143 390 M CB 0.719 33.246 32.600 -0.121 0.000 1.530 390 M HN -0.065 nan 8.290 nan 0.000 0.461 391 G N 1.578 110.340 108.800 -0.062 0.000 2.683 391 G HA2 0.052 4.014 3.960 0.004 0.000 0.260 391 G HA3 0.052 4.014 3.960 0.004 0.000 0.260 391 G C 0.359 175.243 174.900 -0.026 0.000 1.238 391 G CA -0.331 44.742 45.100 -0.046 0.000 0.934 391 G HN 0.900 nan 8.290 nan 0.000 0.534 392 E N -0.985 119.205 120.200 -0.018 0.000 2.017 392 E HA -0.139 4.214 4.350 0.004 0.000 0.193 392 E C 2.537 179.142 176.600 0.008 0.000 0.997 392 E CA 1.116 57.517 56.400 0.001 0.000 0.804 392 E CB -0.112 29.587 29.700 -0.002 0.000 0.757 392 E HN 0.547 nan 8.360 nan 0.000 0.448 393 I N 1.116 121.684 120.570 -0.003 0.000 2.315 393 I HA -0.218 3.955 4.170 0.004 0.000 0.248 393 I C 1.794 177.913 176.117 0.003 0.000 1.117 393 I CA 0.777 62.074 61.300 -0.006 0.000 1.404 393 I CB -0.382 37.607 38.000 -0.018 0.000 1.071 393 I HN 0.034 nan 8.210 nan 0.000 0.419 394 D N 1.553 121.953 120.400 -0.000 0.000 2.144 394 D HA -0.128 4.514 4.640 0.004 0.000 0.199 394 D C 2.306 178.633 176.300 0.045 0.000 0.984 394 D CA 1.609 55.614 54.000 0.008 0.000 0.834 394 D CB -0.012 40.774 40.800 -0.022 0.000 0.955 394 D HN 0.365 nan 8.370 nan 0.000 0.465 395 A N 0.357 123.198 122.820 0.036 0.000 1.930 395 A HA -0.126 4.197 4.320 0.004 0.000 0.217 395 A C 2.088 179.732 177.584 0.099 0.000 1.175 395 A CA 1.114 53.191 52.037 0.066 0.000 0.627 395 A CB -0.205 18.816 19.000 0.034 0.000 0.815 395 A HN 0.080 nan 8.150 nan 0.000 0.443 396 M N -0.602 119.038 119.600 0.066 0.000 2.287 396 M HA 0.029 4.511 4.480 0.004 0.000 0.266 396 M C 1.814 178.135 176.300 0.035 0.000 1.079 396 M CA 0.993 56.322 55.300 0.049 0.000 1.146 396 M CB -1.272 31.352 32.600 0.040 0.000 1.374 396 M HN 0.517 nan 8.290 nan 0.000 0.435 397 E N -0.667 119.558 120.200 0.042 0.000 2.085 397 E HA -0.233 4.120 4.350 0.004 0.000 0.194 397 E C 1.704 178.341 176.600 0.062 0.000 0.994 397 E CA 1.264 57.684 56.400 0.034 0.000 0.801 397 E CB -0.262 29.456 29.700 0.031 0.000 0.743 397 E HN 0.422 nan 8.360 nan 0.000 0.453 398 F N 0.651 120.577 119.950 -0.039 0.000 2.502 398 F HA -0.012 4.517 4.527 0.004 0.000 0.298 398 F C 1.701 177.473 175.800 -0.047 0.000 1.111 398 F CA 0.654 58.629 58.000 -0.041 0.000 1.445 398 F CB 0.198 39.169 39.000 -0.048 0.000 1.081 398 F HN -0.059 nan 8.300 nan 0.000 0.558 399 L N -0.662 120.476 121.223 -0.142 0.000 2.253 399 L HA 0.005 4.347 4.340 0.004 0.000 0.205 399 L C 2.102 178.873 176.870 -0.165 0.000 1.078 399 L CA 0.724 55.431 54.840 -0.222 0.000 0.805 399 L CB -0.142 41.859 42.059 -0.097 0.000 0.963 399 L HN 0.123 nan 8.230 nan 0.000 0.459 400 I N -0.073 120.442 120.570 -0.090 0.000 2.233 400 I HA -0.257 3.915 4.170 0.004 0.000 0.243 400 I C 1.999 178.069 176.117 -0.078 0.000 1.093 400 I CA 1.006 62.272 61.300 -0.057 0.000 1.380 400 I CB -0.270 37.719 38.000 -0.018 0.000 1.067 400 I HN 0.254 nan 8.210 nan 0.000 0.413 401 N N 0.732 119.376 118.700 -0.094 0.000 2.520 401 N HA -0.106 4.637 4.740 0.004 0.000 0.185 401 N C 1.382 176.809 175.510 -0.138 0.000 1.068 401 N CA 0.834 53.832 53.050 -0.088 0.000 0.911 401 N CB 0.093 38.546 38.487 -0.056 0.000 0.961 401 N HN 0.413 nan 8.380 nan 0.000 0.446 402 K N 0.160 120.420 120.400 -0.232 0.000 2.354 402 K HA 0.198 4.520 4.320 0.004 0.000 0.194 402 K C 1.518 178.028 176.600 -0.151 0.000 1.038 402 K CA 0.034 56.168 56.287 -0.256 0.000 1.052 402 K CB 0.654 32.850 32.500 -0.507 0.000 0.861 402 K HN 0.144 nan 8.250 nan 0.000 0.535 403 L N 0.132 121.286 121.223 -0.115 0.000 2.513 403 L HA 0.170 4.513 4.340 0.004 0.000 0.222 403 L C 1.770 178.619 176.870 -0.035 0.000 1.096 403 L CA 0.083 54.890 54.840 -0.056 0.000 0.857 403 L CB 0.073 42.109 42.059 -0.038 0.000 1.026 403 L HN -0.059 nan 8.230 nan 0.000 0.469 404 A N -0.025 122.770 122.820 -0.042 0.000 2.250 404 A HA -0.012 4.311 4.320 0.004 0.000 0.208 404 A C 1.926 179.498 177.584 -0.021 0.000 1.254 404 A CA 0.673 52.695 52.037 -0.024 0.000 0.858 404 A CB -0.365 18.621 19.000 -0.023 0.000 0.820 404 A HN 0.331 nan 8.150 nan 0.000 0.484 405 M N -0.986 118.601 119.600 -0.023 0.000 2.553 405 M HA 0.125 4.607 4.480 0.004 0.000 0.255 405 M C 1.107 177.406 176.300 -0.001 0.000 1.181 405 M CA 1.540 56.832 55.300 -0.013 0.000 1.210 405 M CB -0.695 31.895 32.600 -0.016 0.000 1.280 405 M HN 0.415 nan 8.290 nan 0.000 0.495 406 T N -1.421 113.135 114.554 0.003 0.000 2.589 406 T HA 0.443 4.796 4.350 0.004 0.000 0.261 406 T C -0.347 174.361 174.700 0.014 0.000 0.936 406 T CA -0.960 61.148 62.100 0.013 0.000 1.202 406 T CB 1.974 70.858 68.868 0.026 0.000 1.576 406 T HN -0.048 nan 8.240 nan 0.000 0.464 407 K N -0.168 120.246 120.400 0.022 0.000 2.502 407 K HA 0.544 4.867 4.320 0.004 0.000 0.252 407 K C 1.572 178.196 176.600 0.040 0.000 1.043 407 K CA -0.418 55.884 56.287 0.024 0.000 0.999 407 K CB 0.666 33.178 32.500 0.020 0.000 1.343 407 K HN 0.580 nan 8.250 nan 0.000 0.513 408 T N 0.541 115.119 114.554 0.040 0.000 2.652 408 T HA -0.122 4.230 4.350 0.004 0.000 0.267 408 T C 1.319 176.067 174.700 0.080 0.000 1.039 408 T CA 1.849 63.981 62.100 0.052 0.000 1.153 408 T CB -0.247 68.647 68.868 0.043 0.000 0.863 408 T HN 0.378 nan 8.240 nan 0.000 0.428 409 N N 1.384 120.131 118.700 0.077 0.000 2.354 409 N HA -0.027 4.716 4.740 0.004 0.000 0.179 409 N C 1.626 177.233 175.510 0.161 0.000 1.021 409 N CA 0.790 53.908 53.050 0.113 0.000 0.887 409 N CB -0.442 38.085 38.487 0.066 0.000 0.974 409 N HN 0.536 nan 8.380 nan 0.000 0.437 410 D N 1.075 121.544 120.400 0.115 0.000 2.221 410 D HA -0.167 4.476 4.640 0.004 0.000 0.204 410 D C 1.236 177.623 176.300 0.145 0.000 0.982 410 D CA 0.892 54.972 54.000 0.132 0.000 0.857 410 D CB -0.061 40.785 40.800 0.077 0.000 0.934 410 D HN 0.334 nan 8.370 nan 0.000 0.475 411 D N -0.559 119.922 120.400 0.135 0.000 2.106 411 D HA -0.199 4.443 4.640 0.004 0.000 0.191 411 D C 1.746 178.168 176.300 0.203 0.000 0.997 411 D CA 1.028 55.108 54.000 0.135 0.000 0.834 411 D CB -0.045 40.833 40.800 0.130 0.000 0.956 411 D HN 0.052 nan 8.370 nan 0.000 0.448 412 F N -1.013 118.984 119.950 0.079 0.000 2.317 412 F HA 0.136 4.666 4.527 0.005 0.000 0.293 412 F C 1.742 177.604 175.800 0.102 0.000 1.085 412 F CA 0.264 58.313 58.000 0.082 0.000 1.390 412 F CB -0.371 38.684 39.000 0.091 0.000 1.077 412 F HN -0.029 nan 8.300 nan 0.000 0.517 413 F N 0.845 120.867 119.950 0.120 0.000 2.365 413 F HA -0.077 4.453 4.527 0.004 0.000 0.300 413 F C 1.376 177.163 175.800 -0.021 0.000 1.090 413 F CA 1.167 59.189 58.000 0.036 0.000 1.408 413 F CB 0.031 39.066 39.000 0.058 0.000 1.060 413 F HN -0.140 nan 8.300 nan 0.000 0.534 414 E N -0.157 120.100 120.200 0.096 0.000 2.939 414 E HA 0.106 4.459 4.350 0.004 0.000 0.215 414 E C 0.728 177.288 176.600 -0.067 0.000 1.025 414 E CA 0.106 56.507 56.400 0.003 0.000 1.259 414 E CB 0.585 30.328 29.700 0.072 0.000 1.228 414 E HN 0.520 nan 8.360 nan 0.000 0.443 415 M N -0.821 118.679 119.600 -0.166 0.000 2.060 415 M HA 0.191 4.674 4.480 0.004 0.000 0.273 415 M C -0.058 176.064 176.300 -0.296 0.000 1.139 415 M CA 0.129 55.305 55.300 -0.206 0.000 1.091 415 M CB 0.852 33.326 32.600 -0.210 0.000 1.860 415 M HN -0.069 nan 8.290 nan 0.000 0.638 416 M N 3.329 122.671 119.600 -0.431 0.000 3.282 416 M HA 0.097 4.580 4.480 0.004 0.000 0.242 416 M C -0.149 175.980 176.300 -0.284 0.000 1.568 416 M CA 0.778 55.844 55.300 -0.389 0.000 1.668 416 M CB -1.424 30.918 32.600 -0.431 0.000 1.236 416 M HN 0.156 nan 8.290 nan 0.000 0.527 417 K N 0.000 120.279 120.400 -0.201 0.000 2.780 417 K HA 0.000 4.323 4.320 0.004 0.000 0.191 417 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 417 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543