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 1xpu_1_E 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 XXXXLTGGVD 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 N N 1.008 119.772 118.700 0.106 0.000 2.524 2 N HA 0.342 5.085 4.740 0.004 0.000 0.283 2 N C -0.071 175.467 175.510 0.047 0.000 1.142 2 N CA -0.285 52.854 53.050 0.149 0.000 0.984 2 N CB 1.848 40.373 38.487 0.063 0.000 1.155 2 N HN 0.720 nan 8.380 nan 0.000 0.467 3 L N 3.121 124.377 121.223 0.055 0.000 2.023 3 L HA -0.050 4.293 4.340 0.004 0.000 0.205 3 L C 2.365 179.236 176.870 0.003 0.000 1.073 3 L CA 1.895 56.738 54.840 0.006 0.000 0.745 3 L CB -1.194 40.869 42.059 0.007 0.000 0.900 3 L HN 0.765 nan 8.230 nan 0.000 0.435 4 T N -1.638 112.924 114.554 0.013 0.000 2.849 4 T HA -0.221 4.131 4.350 0.004 0.000 0.270 4 T C 1.783 176.477 174.700 -0.010 0.000 1.066 4 T CA 1.681 63.782 62.100 0.002 0.000 1.130 4 T CB -0.182 68.690 68.868 0.007 0.000 0.864 4 T HN 0.415 nan 8.240 nan 0.000 0.481 5 E N 0.131 120.324 120.200 -0.012 0.000 2.110 5 E HA -0.000 4.352 4.350 0.004 0.000 0.193 5 E C 2.029 178.623 176.600 -0.010 0.000 0.988 5 E CA 0.938 57.329 56.400 -0.015 0.000 0.804 5 E CB -0.218 29.474 29.700 -0.013 0.000 0.745 5 E HN 0.541 nan 8.360 nan 0.000 0.458 6 L N 0.146 121.363 121.223 -0.010 0.000 1.993 6 L HA -0.134 4.209 4.340 0.004 0.000 0.206 6 L C 2.318 179.181 176.870 -0.010 0.000 1.074 6 L CA 1.269 56.103 54.840 -0.010 0.000 0.746 6 L CB -0.408 41.641 42.059 -0.016 0.000 0.896 6 L HN -0.028 nan 8.230 nan 0.000 0.435 7 K N 0.041 120.434 120.400 -0.013 0.000 2.228 7 K HA -0.189 4.134 4.320 0.004 0.000 0.205 7 K C 1.690 178.279 176.600 -0.018 0.000 1.045 7 K CA 1.275 57.553 56.287 -0.014 0.000 0.931 7 K CB -0.212 32.279 32.500 -0.016 0.000 0.727 7 K HN 0.324 nan 8.250 nan 0.000 0.458 8 N N 0.400 119.090 118.700 -0.017 0.000 2.392 8 N HA -0.045 4.698 4.740 0.004 0.000 0.177 8 N C 0.162 175.662 175.510 -0.016 0.000 1.066 8 N CA 0.588 53.626 53.050 -0.019 0.000 0.895 8 N CB 0.319 38.794 38.487 -0.020 0.000 0.988 8 N HN 0.257 nan 8.380 nan 0.000 0.457 9 T N 0.522 115.069 114.554 -0.012 0.000 2.913 9 T HA 0.342 4.694 4.350 0.004 0.000 0.297 9 T C -2.612 172.083 174.700 -0.008 0.000 1.029 9 T CA -1.684 60.410 62.100 -0.009 0.000 1.104 9 T CB 1.238 70.103 68.868 -0.005 0.000 0.964 9 T HN -0.123 nan 8.240 nan 0.000 0.532 10 P HA 0.045 nan 4.420 nan 0.000 0.267 10 P C 1.213 178.510 177.300 -0.004 0.000 1.201 10 P CA -0.391 62.705 63.100 -0.007 0.000 0.775 10 P CB 0.316 32.013 31.700 -0.006 0.000 0.854 11 V N 1.656 121.567 119.914 -0.005 0.000 2.287 11 V HA -0.277 3.845 4.120 0.004 0.000 0.248 11 V C 2.370 178.465 176.094 0.001 0.000 1.053 11 V CA 2.645 64.944 62.300 -0.002 0.000 1.027 11 V CB -1.776 30.045 31.823 -0.003 0.000 0.646 11 V HN 0.726 nan 8.190 nan 0.000 0.447 12 S N 0.428 116.128 115.700 0.000 0.000 2.392 12 S HA -0.327 4.145 4.470 0.004 0.000 0.232 12 S C 1.800 176.402 174.600 0.004 0.000 1.041 12 S CA 2.049 60.250 58.200 0.002 0.000 1.026 12 S CB -0.611 62.589 63.200 0.000 0.000 0.845 12 S HN 0.750 nan 8.310 nan 0.000 0.465 13 E N 1.312 121.514 120.200 0.003 0.000 2.072 13 E HA 0.030 4.383 4.350 0.004 0.000 0.190 13 E C 2.120 178.725 176.600 0.008 0.000 0.982 13 E CA 1.173 57.576 56.400 0.005 0.000 0.803 13 E CB -0.383 29.320 29.700 0.004 0.000 0.755 13 E HN 0.521 nan 8.360 nan 0.000 0.453 14 L N 0.759 121.987 121.223 0.008 0.000 2.191 14 L HA -0.168 4.174 4.340 0.004 0.000 0.212 14 L C 2.314 179.193 176.870 0.014 0.000 1.103 14 L CA 0.786 55.633 54.840 0.011 0.000 0.769 14 L CB -0.340 41.724 42.059 0.009 0.000 0.908 14 L HN 0.147 nan 8.230 nan 0.000 0.438 15 I N -0.320 120.257 120.570 0.012 0.000 2.252 15 I HA -0.244 3.929 4.170 0.004 0.000 0.245 15 I C 2.747 178.872 176.117 0.013 0.000 1.102 15 I CA 1.812 63.119 61.300 0.012 0.000 1.385 15 I CB -0.596 37.409 38.000 0.009 0.000 1.064 15 I HN 0.395 nan 8.210 nan 0.000 0.414 16 T N -0.465 114.096 114.554 0.011 0.000 2.857 16 T HA -0.135 4.217 4.350 0.004 0.000 0.266 16 T C 1.934 176.643 174.700 0.015 0.000 1.048 16 T CA 0.740 62.847 62.100 0.011 0.000 1.139 16 T CB -0.679 68.194 68.868 0.009 0.000 0.874 16 T HN 0.277 nan 8.240 nan 0.000 0.455 17 L N 1.071 122.304 121.223 0.017 0.000 2.191 17 L HA 0.131 4.474 4.340 0.004 0.000 0.212 17 L C 2.713 179.600 176.870 0.028 0.000 1.103 17 L CA 1.467 56.322 54.840 0.024 0.000 0.769 17 L CB -0.655 41.420 42.059 0.027 0.000 0.908 17 L HN 0.498 nan 8.230 nan 0.000 0.438 18 G N -1.361 107.454 108.800 0.024 0.000 2.396 18 G HA2 -0.183 3.780 3.960 0.004 0.000 0.214 18 G HA3 -0.183 3.780 3.960 0.004 0.000 0.214 18 G C 1.346 176.258 174.900 0.019 0.000 1.166 18 G CA 0.375 45.490 45.100 0.025 0.000 0.793 18 G HN 0.390 nan 8.290 nan 0.000 0.533 19 E N 0.924 121.133 120.200 0.015 0.000 2.085 19 E HA -0.109 4.244 4.350 0.004 0.000 0.194 19 E C 1.425 178.031 176.600 0.010 0.000 0.994 19 E CA 0.767 57.174 56.400 0.012 0.000 0.801 19 E CB -0.049 29.657 29.700 0.010 0.000 0.743 19 E HN 0.241 nan 8.360 nan 0.000 0.453 20 N N -0.190 118.517 118.700 0.012 0.000 2.551 20 N HA -0.009 4.733 4.740 0.004 0.000 0.199 20 N C 0.610 176.125 175.510 0.008 0.000 1.277 20 N CA 0.740 53.796 53.050 0.010 0.000 0.870 20 N CB 0.291 38.786 38.487 0.012 0.000 1.028 20 N HN 0.257 nan 8.380 nan 0.000 0.452 21 M N -2.020 117.585 119.600 0.008 0.000 2.241 21 M HA 0.195 4.678 4.480 0.004 0.000 0.374 21 M C 0.386 176.686 176.300 0.001 0.000 0.922 21 M CA -0.068 55.234 55.300 0.003 0.000 1.031 21 M CB 1.340 33.946 32.600 0.010 0.000 1.864 21 M HN 0.035 nan 8.290 nan 0.000 0.636 22 G N 2.291 111.093 108.800 0.003 0.000 2.303 22 G HA2 -0.181 3.782 3.960 0.004 0.000 0.260 22 G HA3 -0.181 3.782 3.960 0.004 0.000 0.260 22 G C -0.693 174.211 174.900 0.007 0.000 1.106 22 G CA -0.327 44.775 45.100 0.003 0.000 0.900 22 G HN 0.377 nan 8.290 nan 0.000 0.495 23 L N -0.954 120.276 121.223 0.010 0.000 2.356 23 L HA 0.615 4.958 4.340 0.004 0.000 0.277 23 L C 0.871 177.749 176.870 0.013 0.000 0.996 23 L CA -0.822 54.026 54.840 0.014 0.000 0.822 23 L CB 1.856 43.927 42.059 0.019 0.000 1.256 23 L HN 0.251 nan 8.230 nan 0.000 0.413 24 E N 0.546 120.754 120.200 0.013 0.000 2.421 24 E HA 0.078 4.431 4.350 0.004 0.000 0.209 24 E C 0.521 177.128 176.600 0.012 0.000 0.871 24 E CA 0.055 56.462 56.400 0.011 0.000 1.064 24 E CB 0.567 30.272 29.700 0.009 0.000 1.075 24 E HN 0.503 nan 8.360 nan 0.000 0.513 25 N N 0.725 119.434 118.700 0.015 0.000 2.313 25 N HA 0.121 4.864 4.740 0.004 0.000 0.207 25 N C 1.117 176.637 175.510 0.018 0.000 1.141 25 N CA 0.187 53.246 53.050 0.015 0.000 0.830 25 N CB 0.338 38.835 38.487 0.017 0.000 1.008 25 N HN 0.153 nan 8.380 nan 0.000 0.481 26 L N -0.265 120.969 121.223 0.018 0.000 2.093 26 L HA -0.038 4.304 4.340 0.004 0.000 0.208 26 L C 2.274 179.154 176.870 0.015 0.000 1.085 26 L CA 0.921 55.773 54.840 0.021 0.000 0.755 26 L CB -0.462 41.609 42.059 0.021 0.000 0.904 26 L HN 0.124 nan 8.230 nan 0.000 0.435 27 A N 0.012 122.839 122.820 0.011 0.000 1.978 27 A HA -0.168 4.154 4.320 0.004 0.000 0.220 27 A C 2.079 179.666 177.584 0.006 0.000 1.170 27 A CA 1.344 53.386 52.037 0.008 0.000 0.636 27 A CB -0.362 18.642 19.000 0.006 0.000 0.810 27 A HN 0.342 nan 8.150 nan 0.000 0.448 28 R N -1.181 119.323 120.500 0.007 0.000 2.694 28 R HA 0.419 4.761 4.340 0.004 0.000 0.334 28 R C -0.678 175.626 176.300 0.006 0.000 1.143 28 R CA -0.071 56.032 56.100 0.005 0.000 1.073 28 R CB 0.093 30.396 30.300 0.004 0.000 1.366 28 R HN 0.472 nan 8.270 nan 0.000 0.577 29 M N 0.246 119.852 119.600 0.009 0.000 2.644 29 M HA 0.412 4.895 4.480 0.004 0.000 0.304 29 M C -0.171 176.133 176.300 0.007 0.000 1.215 29 M CA -0.884 54.422 55.300 0.010 0.000 0.871 29 M CB 2.568 35.181 32.600 0.022 0.000 1.740 29 M HN -0.077 nan 8.290 nan 0.000 0.464 30 R N 0.933 121.435 120.500 0.002 0.000 2.643 30 R HA 0.077 4.420 4.340 0.004 0.000 0.270 30 R C 0.922 177.225 176.300 0.005 0.000 1.061 30 R CA -0.155 55.943 56.100 -0.003 0.000 1.107 30 R CB 0.508 30.801 30.300 -0.012 0.000 0.999 30 R HN 0.648 nan 8.270 nan 0.000 0.460 31 K N 2.050 122.450 120.400 0.000 0.000 2.127 31 K HA -0.309 4.013 4.320 0.004 0.000 0.208 31 K C 1.339 177.948 176.600 0.015 0.000 1.047 31 K CA 2.106 58.396 56.287 0.005 0.000 0.927 31 K CB 0.178 32.675 32.500 -0.005 0.000 0.716 31 K HN 0.478 nan 8.250 nan 0.000 0.450 32 Q N 0.463 120.270 119.800 0.012 0.000 2.230 32 Q HA -0.097 4.246 4.340 0.004 0.000 0.202 32 Q C 1.484 177.519 176.000 0.058 0.000 0.963 32 Q CA 1.402 57.219 55.803 0.024 0.000 0.866 32 Q CB 0.095 28.836 28.738 0.004 0.000 0.931 32 Q HN 0.379 nan 8.270 nan 0.000 0.452 33 D N 0.338 120.769 120.400 0.051 0.000 2.123 33 D HA -0.051 4.591 4.640 0.004 0.000 0.200 33 D C 1.861 178.243 176.300 0.137 0.000 0.976 33 D CA 0.835 54.890 54.000 0.091 0.000 0.831 33 D CB -0.001 40.829 40.800 0.050 0.000 0.974 33 D HN 0.277 nan 8.370 nan 0.000 0.469 34 I N 1.377 121.996 120.570 0.081 0.000 2.226 34 I HA -0.234 3.939 4.170 0.004 0.000 0.245 34 I C 2.316 178.472 176.117 0.065 0.000 1.100 34 I CA 0.654 61.994 61.300 0.066 0.000 1.374 34 I CB -0.193 37.830 38.000 0.038 0.000 1.057 34 I HN -0.035 nan 8.210 nan 0.000 0.413 35 I N 0.297 120.903 120.570 0.059 0.000 2.264 35 I HA -0.300 3.872 4.170 0.004 0.000 0.248 35 I C 2.538 178.673 176.117 0.031 0.000 1.111 35 I CA 1.875 63.193 61.300 0.030 0.000 1.382 35 I CB -1.233 36.777 38.000 0.018 0.000 1.060 35 I HN 0.220 nan 8.210 nan 0.000 0.418 36 F N 1.820 121.739 119.950 -0.052 0.000 2.259 36 F HA -0.053 4.477 4.527 0.005 0.000 0.298 36 F C 2.456 178.278 175.800 0.037 0.000 1.088 36 F CA 1.261 59.237 58.000 -0.040 0.000 1.358 36 F CB -0.110 38.899 39.000 0.014 0.000 1.040 36 F HN 0.007 nan 8.300 nan 0.000 0.505 37 A N 0.359 123.244 122.820 0.109 0.000 1.929 37 A HA -0.067 4.256 4.320 0.004 0.000 0.216 37 A C 2.237 179.819 177.584 -0.003 0.000 1.176 37 A CA 1.582 53.647 52.037 0.047 0.000 0.628 37 A CB -1.013 18.042 19.000 0.091 0.000 0.816 37 A HN 0.454 nan 8.150 nan 0.000 0.444 38 I N -0.316 120.257 120.570 0.005 0.000 2.202 38 I HA -0.239 3.933 4.170 0.004 0.000 0.242 38 I C 2.352 178.486 176.117 0.029 0.000 1.091 38 I CA 1.050 62.363 61.300 0.022 0.000 1.368 38 I CB -0.290 37.724 38.000 0.022 0.000 1.058 38 I HN 0.277 nan 8.210 nan 0.000 0.410 39 L N 0.367 121.559 121.223 -0.051 0.000 2.046 39 L HA -0.221 4.121 4.340 0.004 0.000 0.208 39 L C 2.578 179.518 176.870 0.118 0.000 1.077 39 L CA 1.206 56.029 54.840 -0.028 0.000 0.747 39 L CB -0.517 41.333 42.059 -0.348 0.000 0.896 39 L HN 0.157 nan 8.230 nan 0.000 0.432 40 K N 0.118 120.493 120.400 -0.042 0.000 2.103 40 K HA -0.228 4.094 4.320 0.004 0.000 0.207 40 K C 2.143 178.738 176.600 -0.009 0.000 1.048 40 K CA 1.479 57.719 56.287 -0.077 0.000 0.930 40 K CB -0.071 32.279 32.500 -0.251 0.000 0.716 40 K HN 0.227 nan 8.250 nan 0.000 0.444 41 Q N -1.249 118.560 119.800 0.016 0.000 2.302 41 Q HA -0.092 4.251 4.340 0.004 0.000 0.202 41 Q C 1.176 177.199 176.000 0.038 0.000 0.936 41 Q CA 0.427 56.240 55.803 0.018 0.000 0.886 41 Q CB 0.097 28.842 28.738 0.011 0.000 0.986 41 Q HN 0.462 nan 8.270 nan 0.000 0.487 42 H N 0.057 119.129 119.070 0.004 0.000 2.566 42 H HA 0.092 4.651 4.556 0.004 0.000 0.277 42 H C -0.164 175.174 175.328 0.017 0.000 1.046 42 H CA 0.624 56.680 56.048 0.014 0.000 1.172 42 H CB 0.035 29.811 29.762 0.023 0.000 1.319 42 H HN 0.182 nan 8.280 nan 0.000 0.621 43 A N 1.286 124.164 122.820 0.096 0.000 3.065 43 A HA 0.054 4.377 4.320 0.004 0.000 0.262 43 A C 1.082 178.665 177.584 -0.002 0.000 1.901 43 A CA 0.097 52.160 52.037 0.044 0.000 1.475 43 A CB -0.288 18.709 19.000 -0.006 0.000 0.984 43 A HN 0.292 nan 8.150 nan 0.000 0.618 44 K N -0.604 119.786 120.400 -0.016 0.000 2.703 44 K HA 0.136 4.458 4.320 0.004 0.000 0.196 44 K C 0.323 176.904 176.600 -0.032 0.000 1.457 44 K CA 0.221 56.473 56.287 -0.059 0.000 1.115 44 K CB 0.236 32.656 32.500 -0.134 0.000 1.661 44 K HN 0.346 nan 8.250 nan 0.000 0.552 45 S N 0.767 116.467 115.700 -0.001 0.000 2.429 45 S HA 0.459 4.931 4.470 0.004 0.000 0.302 45 S C 0.764 175.412 174.600 0.079 0.000 1.115 45 S CA -0.321 57.911 58.200 0.053 0.000 1.095 45 S CB 1.260 64.529 63.200 0.115 0.000 0.987 45 S HN 0.347 nan 8.310 nan 0.000 0.474 46 G N 3.089 111.905 108.800 0.028 0.000 2.662 46 G HA2 -0.062 3.900 3.960 0.004 0.000 0.215 46 G HA3 -0.062 3.900 3.960 0.004 0.000 0.215 46 G C 0.747 175.628 174.900 -0.032 0.000 1.310 46 G CA 0.270 45.373 45.100 0.004 0.000 0.849 46 G HN 0.709 nan 8.290 nan 0.000 0.568 47 E N 0.303 120.476 120.200 -0.046 0.000 2.516 47 E HA -0.052 4.301 4.350 0.004 0.000 0.206 47 E C 1.382 177.864 176.600 -0.196 0.000 1.107 47 E CA 0.620 56.959 56.400 -0.101 0.000 0.903 47 E CB 0.095 29.763 29.700 -0.053 0.000 0.838 47 E HN 0.389 nan 8.360 nan 0.000 0.574 48 D N -0.902 119.410 120.400 -0.147 0.000 2.324 48 D HA 0.040 4.683 4.640 0.004 0.000 0.212 48 D C 0.058 176.178 176.300 -0.300 0.000 0.984 48 D CA 0.074 53.988 54.000 -0.144 0.000 0.885 48 D CB 0.432 41.271 40.800 0.064 0.000 0.996 48 D HN 0.083 nan 8.370 nan 0.000 0.505 49 I N 1.702 122.111 120.570 -0.267 0.000 2.379 49 I HA 0.121 4.294 4.170 0.004 0.000 0.290 49 I C -0.053 175.876 176.117 -0.313 0.000 1.063 49 I CA -0.340 60.832 61.300 -0.214 0.000 1.351 49 I CB 0.383 38.346 38.000 -0.061 0.000 1.410 49 I HN -0.202 nan 8.210 nan 0.000 0.505 50 F N 3.680 123.624 119.950 -0.010 0.000 2.461 50 F HA 0.837 5.367 4.527 0.004 0.000 0.337 50 F C 0.935 176.742 175.800 0.012 0.000 1.079 50 F CA -0.422 57.584 58.000 0.010 0.000 1.032 50 F CB 1.520 40.522 39.000 0.003 0.000 1.327 50 F HN 0.416 nan 8.300 nan 0.000 0.491 51 G N -0.073 108.882 108.800 0.257 0.000 2.632 51 G HA2 0.533 4.496 3.960 0.004 0.000 0.292 51 G HA3 0.533 4.496 3.960 0.004 0.000 0.292 51 G C -2.525 172.454 174.900 0.132 0.000 1.465 51 G CA -0.721 44.469 45.100 0.150 0.000 0.824 51 G HN 0.736 nan 8.290 nan 0.000 0.509 52 D N -1.057 119.401 120.400 0.097 0.000 2.694 52 D HA 0.697 5.339 4.640 0.004 0.000 0.260 52 D C -0.020 176.327 176.300 0.077 0.000 1.250 52 D CA 0.172 54.221 54.000 0.081 0.000 0.763 52 D CB 1.407 42.257 40.800 0.082 0.000 1.311 52 D HN 1.864 nan 8.370 nan 0.000 0.420 53 G N -1.038 107.804 108.800 0.069 0.000 2.315 53 G HA2 0.420 4.383 3.960 0.004 0.000 0.294 53 G HA3 0.420 4.383 3.960 0.004 0.000 0.294 53 G C -1.813 173.125 174.900 0.063 0.000 1.300 53 G CA -0.397 44.758 45.100 0.092 0.000 0.843 53 G HN 0.554 nan 8.290 nan 0.000 0.527 54 V N 0.742 120.717 119.914 0.102 0.000 2.407 54 V HA 0.521 4.644 4.120 0.004 0.000 0.278 54 V C 0.287 176.355 176.094 -0.043 0.000 1.037 54 V CA -0.637 61.662 62.300 -0.002 0.000 0.900 54 V CB 1.275 33.062 31.823 -0.059 0.000 0.983 54 V HN 0.761 nan 8.190 nan 0.000 0.459 55 L N 4.730 125.906 121.223 -0.077 0.000 2.367 55 L HA 0.355 4.697 4.340 0.004 0.000 0.275 55 L C 0.247 177.059 176.870 -0.097 0.000 1.129 55 L CA 0.656 55.451 54.840 -0.074 0.000 0.839 55 L CB 0.604 42.612 42.059 -0.084 0.000 1.133 55 L HN 0.827 nan 8.230 nan 0.000 0.453 56 E N 5.870 126.026 120.200 -0.073 0.000 2.255 56 E HA 0.287 4.640 4.350 0.004 0.000 0.245 56 E C -0.978 175.549 176.600 -0.122 0.000 0.909 56 E CA -0.519 55.831 56.400 -0.082 0.000 0.747 56 E CB 0.602 30.275 29.700 -0.046 0.000 1.215 56 E HN 0.657 nan 8.360 nan 0.000 0.424 57 I N 5.273 125.754 120.570 -0.148 0.000 2.436 57 I HA 0.018 4.191 4.170 0.004 0.000 0.289 57 I C 0.333 176.309 176.117 -0.235 0.000 1.083 57 I CA -0.226 60.944 61.300 -0.217 0.000 1.372 57 I CB 0.194 38.101 38.000 -0.156 0.000 1.408 57 I HN 0.449 nan 8.210 nan 0.000 0.516 58 L N 5.459 126.438 121.223 -0.407 0.000 2.464 58 L HA 0.028 4.370 4.340 0.004 0.000 0.224 58 L C 1.550 178.271 176.870 -0.248 0.000 1.219 58 L CA 0.444 55.066 54.840 -0.365 0.000 0.831 58 L CB 0.056 41.743 42.059 -0.620 0.000 1.284 58 L HN 0.524 nan 8.230 nan 0.000 0.522 59 Q N -0.185 119.533 119.800 -0.136 0.000 2.224 59 Q HA -0.118 4.225 4.340 0.004 0.000 0.203 59 Q C 0.181 176.181 176.000 0.000 0.000 0.970 59 Q CA 1.503 57.281 55.803 -0.042 0.000 0.865 59 Q CB -0.063 28.679 28.738 0.007 0.000 0.922 59 Q HN 0.511 nan 8.270 nan 0.000 0.445 60 D N -1.036 119.388 120.400 0.039 0.000 2.706 60 D HA 0.227 4.870 4.640 0.004 0.000 0.236 60 D C 0.638 177.073 176.300 0.226 0.000 1.231 60 D CA 0.574 54.695 54.000 0.201 0.000 0.828 60 D CB 0.024 41.074 40.800 0.417 0.000 1.015 60 D HN 0.399 nan 8.370 nan 0.000 0.484 61 G N 1.289 110.122 108.800 0.055 0.000 2.353 61 G HA2 -0.336 3.627 3.960 0.004 0.000 0.258 61 G HA3 -0.336 3.627 3.960 0.004 0.000 0.258 61 G C 0.392 175.304 174.900 0.022 0.000 1.013 61 G CA 0.773 45.895 45.100 0.037 0.000 0.622 61 G HN 0.491 nan 8.290 nan 0.000 0.535 62 F N 0.579 120.459 119.950 -0.117 0.000 2.403 62 F HA 0.827 5.357 4.527 0.004 0.000 0.326 62 F C 0.587 176.189 175.800 -0.330 0.000 1.081 62 F CA -0.468 57.380 58.000 -0.252 0.000 1.041 62 F CB 1.552 40.415 39.000 -0.230 0.000 1.234 62 F HN 0.433 nan 8.300 nan 0.000 0.503 63 G N 0.715 109.140 108.800 -0.625 0.000 2.788 63 G HA2 0.665 4.627 3.960 0.004 0.000 0.293 63 G HA3 0.665 4.627 3.960 0.004 0.000 0.293 63 G C -2.327 172.088 174.900 -0.807 0.000 1.392 63 G CA -1.006 43.681 45.100 -0.687 0.000 0.810 63 G HN 0.595 nan 8.290 nan 0.000 0.508 64 F N -0.840 119.008 119.950 -0.169 0.000 2.576 64 F HA 0.566 5.095 4.527 0.003 0.000 0.313 64 F C -0.014 175.739 175.800 -0.080 0.000 1.078 64 F CA -0.718 57.215 58.000 -0.112 0.000 0.921 64 F CB 2.381 41.300 39.000 -0.135 0.000 1.232 64 F HN 0.117 nan 8.300 nan 0.000 0.459 65 L N 4.201 125.519 121.223 0.158 0.000 2.261 65 L HA 0.504 4.847 4.340 0.004 0.000 0.289 65 L C -0.160 176.786 176.870 0.127 0.000 1.059 65 L CA -0.391 54.511 54.840 0.102 0.000 0.816 65 L CB 0.498 42.606 42.059 0.082 0.000 1.191 65 L HN 0.542 nan 8.230 nan 0.000 0.431 66 R N 1.826 122.408 120.500 0.138 0.000 2.604 66 R HA 0.496 4.838 4.340 0.004 0.000 0.287 66 R C -0.266 176.190 176.300 0.261 0.000 0.970 66 R CA -0.660 55.554 56.100 0.191 0.000 0.946 66 R CB 2.001 32.444 30.300 0.238 0.000 1.127 66 R HN 0.624 nan 8.270 nan 0.000 0.473 67 S N 0.244 116.032 115.700 0.147 0.000 2.585 67 S HA 0.340 4.812 4.470 0.004 0.000 0.277 67 S C 0.887 175.371 174.600 -0.193 0.000 1.241 67 S CA -0.608 57.618 58.200 0.044 0.000 1.041 67 S CB 1.897 65.098 63.200 0.002 0.000 0.987 67 S HN 0.726 nan 8.310 nan 0.000 0.512 68 A N 1.423 124.074 122.820 -0.282 0.000 2.119 68 A HA -0.037 4.285 4.320 0.004 0.000 0.216 68 A C 1.875 179.241 177.584 -0.363 0.000 1.152 68 A CA 1.053 52.726 52.037 -0.606 0.000 0.708 68 A CB -0.730 18.095 19.000 -0.293 0.000 0.805 68 A HN 0.990 nan 8.150 nan 0.000 0.460 69 D N -0.165 120.116 120.400 -0.199 0.000 2.219 69 D HA -0.076 4.567 4.640 0.004 0.000 0.205 69 D C 1.093 177.315 176.300 -0.131 0.000 0.970 69 D CA 1.537 55.459 54.000 -0.129 0.000 0.851 69 D CB -0.284 40.471 40.800 -0.075 0.000 0.943 69 D HN 0.282 nan 8.370 nan 0.000 0.488 70 S N -0.465 115.144 115.700 -0.152 0.000 2.597 70 S HA 0.132 4.605 4.470 0.004 0.000 0.224 70 S C 0.371 174.882 174.600 -0.149 0.000 0.955 70 S CA -0.021 58.109 58.200 -0.117 0.000 0.933 70 S CB 0.196 63.352 63.200 -0.073 0.000 0.788 70 S HN 0.226 nan 8.310 nan 0.000 0.488 71 S N 1.081 116.622 115.700 -0.265 0.000 3.533 71 S HA -0.246 4.227 4.470 0.004 0.000 0.347 71 S C -0.228 174.253 174.600 -0.198 0.000 1.101 71 S CA 0.821 58.842 58.200 -0.299 0.000 1.009 71 S CB -1.770 61.369 63.200 -0.102 0.000 0.916 71 S HN 0.682 nan 8.310 nan 0.000 0.496 72 Y N -4.270 116.028 120.300 -0.004 0.000 4.032 72 Y HA -0.208 4.344 4.550 0.004 0.000 0.230 72 Y C 0.369 176.253 175.900 -0.026 0.000 1.202 72 Y CA 0.341 58.435 58.100 -0.009 0.000 1.878 72 Y CB -2.076 36.385 38.460 0.001 0.000 1.586 72 Y HN 0.514 nan 8.280 nan 0.000 0.673 73 L N 1.389 122.637 121.223 0.041 0.000 2.410 73 L HA 0.632 4.974 4.340 0.004 0.000 0.273 73 L C 0.836 177.700 176.870 -0.009 0.000 1.144 73 L CA -0.194 54.648 54.840 0.004 0.000 0.863 73 L CB 0.634 42.676 42.059 -0.028 0.000 1.140 73 L HN 0.289 nan 8.230 nan 0.000 0.463 74 A N 4.609 127.410 122.820 -0.031 0.000 2.515 74 A HA 0.523 4.845 4.320 0.004 0.000 0.263 74 A C 0.557 178.095 177.584 -0.076 0.000 1.096 74 A CA 0.562 52.549 52.037 -0.084 0.000 0.769 74 A CB -0.987 17.948 19.000 -0.108 0.000 1.040 74 A HN 0.996 nan 8.150 nan 0.000 0.505 75 G N 1.767 110.522 108.800 -0.075 0.000 3.042 75 G HA2 0.670 4.633 3.960 0.004 0.000 0.278 75 G HA3 0.670 4.633 3.960 0.004 0.000 0.278 75 G C -1.968 172.952 174.900 0.034 0.000 1.371 75 G CA -0.840 44.242 45.100 -0.031 0.000 1.009 75 G HN 0.335 nan 8.290 nan 0.000 0.523 76 P HA 0.065 nan 4.420 nan 0.000 0.231 76 P C 0.059 177.405 177.300 0.077 0.000 1.168 76 P CA 0.849 63.910 63.100 -0.066 0.000 0.779 76 P CB 0.253 31.723 31.700 -0.383 0.000 0.844 77 D N -0.661 119.823 120.400 0.140 0.000 2.738 77 D HA 0.150 4.793 4.640 0.004 0.000 0.246 77 D C -0.786 175.600 176.300 0.143 0.000 1.270 77 D CA -0.615 53.505 54.000 0.201 0.000 0.833 77 D CB -0.754 40.117 40.800 0.119 0.000 1.040 77 D HN -0.062 nan 8.370 nan 0.000 0.487 78 D N 0.328 120.816 120.400 0.146 0.000 2.232 78 D HA 0.285 4.927 4.640 0.004 0.000 0.242 78 D C 0.172 176.607 176.300 0.224 0.000 1.093 78 D CA -0.535 53.513 54.000 0.080 0.000 0.845 78 D CB 1.361 42.089 40.800 -0.120 0.000 1.124 78 D HN 0.093 nan 8.370 nan 0.000 0.467 79 I N 3.028 123.748 120.570 0.251 0.000 2.671 79 I HA -0.041 4.131 4.170 0.004 0.000 0.285 79 I C 0.179 176.511 176.117 0.359 0.000 1.148 79 I CA -0.164 61.329 61.300 0.321 0.000 1.386 79 I CB -0.395 37.736 38.000 0.219 0.000 1.406 79 I HN 0.334 nan 8.210 nan 0.000 0.540 80 Y N 7.385 127.883 120.300 0.330 0.000 2.511 80 Y HA 0.377 4.929 4.550 0.004 0.000 0.332 80 Y C -0.310 175.624 175.900 0.056 0.000 1.177 80 Y CA -0.192 58.005 58.100 0.162 0.000 1.422 80 Y CB 0.544 39.163 38.460 0.266 0.000 1.271 80 Y HN 0.308 nan 8.280 nan 0.000 0.550 81 V N 6.578 125.997 119.914 -0.824 0.000 2.540 81 V HA 0.346 4.468 4.120 0.004 0.000 0.302 81 V C -0.377 175.154 176.094 -0.939 0.000 1.035 81 V CA -0.738 61.186 62.300 -0.626 0.000 0.873 81 V CB 1.569 33.210 31.823 -0.303 0.000 0.992 81 V HN 0.910 nan 8.190 nan 0.000 0.428 82 S N 4.290 119.695 115.700 -0.492 0.000 2.610 82 S HA 0.415 4.888 4.470 0.004 0.000 0.273 82 S C -1.945 172.607 174.600 -0.081 0.000 1.274 82 S CA -1.301 56.776 58.200 -0.204 0.000 1.023 82 S CB 1.425 64.671 63.200 0.077 0.000 0.962 82 S HN 0.530 nan 8.310 nan 0.000 0.523 83 P HA -0.008 nan 4.420 nan 0.000 0.223 83 P C 1.093 178.394 177.300 0.001 0.000 1.144 83 P CA 0.888 63.997 63.100 0.016 0.000 0.783 83 P CB -0.041 31.693 31.700 0.058 0.000 0.771 84 S N -0.730 114.973 115.700 0.005 0.000 2.395 84 S HA -0.106 4.366 4.470 0.004 0.000 0.225 84 S C 1.880 176.465 174.600 -0.024 0.000 1.027 84 S CA 0.932 59.126 58.200 -0.009 0.000 0.965 84 S CB -0.562 62.640 63.200 0.003 0.000 0.812 84 S HN 0.322 nan 8.310 nan 0.000 0.482 85 Q N 0.481 120.284 119.800 0.005 0.000 2.123 85 Q HA 0.040 4.382 4.340 0.004 0.000 0.199 85 Q C 1.892 177.934 176.000 0.070 0.000 0.966 85 Q CA 0.779 56.617 55.803 0.057 0.000 0.845 85 Q CB -0.195 28.607 28.738 0.106 0.000 0.907 85 Q HN 0.412 nan 8.270 nan 0.000 0.439 86 I N 0.603 121.182 120.570 0.016 0.000 2.264 86 I HA -0.266 3.907 4.170 0.004 0.000 0.248 86 I C 1.838 177.958 176.117 0.006 0.000 1.111 86 I CA 1.647 62.952 61.300 0.008 0.000 1.382 86 I CB -0.599 37.384 38.000 -0.028 0.000 1.060 86 I HN 0.200 nan 8.210 nan 0.000 0.418 87 R N -0.227 120.258 120.500 -0.025 0.000 2.254 87 R HA 0.000 4.343 4.340 0.004 0.000 0.195 87 R C 2.254 178.491 176.300 -0.105 0.000 0.957 87 R CA 0.057 56.130 56.100 -0.046 0.000 1.024 87 R CB -0.031 30.244 30.300 -0.041 0.000 0.952 87 R HN 0.130 nan 8.270 nan 0.000 0.484 88 R N 0.170 120.556 120.500 -0.190 0.000 2.073 88 R HA -0.019 4.323 4.340 0.004 0.000 0.229 88 R C 0.477 176.433 176.300 -0.574 0.000 1.120 88 R CA 1.626 57.455 56.100 -0.453 0.000 0.967 88 R CB 0.004 29.898 30.300 -0.677 0.000 0.862 88 R HN 0.097 nan 8.270 nan 0.000 0.436 89 F N -0.205 119.741 119.950 -0.007 0.000 2.688 89 F HA 0.360 4.889 4.527 0.004 0.000 0.310 89 F C 0.209 176.004 175.800 -0.008 0.000 1.098 89 F CA -0.577 57.420 58.000 -0.005 0.000 1.228 89 F CB 0.016 39.012 39.000 -0.007 0.000 1.042 89 F HN 0.004 nan 8.300 nan 0.000 0.557 90 N N 1.574 120.332 118.700 0.096 0.000 2.740 90 N HA -0.206 4.536 4.740 0.004 0.000 0.248 90 N C -0.642 174.903 175.510 0.059 0.000 1.062 90 N CA 0.307 53.392 53.050 0.058 0.000 0.704 90 N CB -1.292 37.226 38.487 0.051 0.000 0.968 90 N HN 0.276 nan 8.380 nan 0.000 0.547 91 L N 0.231 121.492 121.223 0.064 0.000 2.416 91 L HA 0.289 4.632 4.340 0.004 0.000 0.272 91 L C 1.309 178.176 176.870 -0.005 0.000 1.161 91 L CA 0.103 54.960 54.840 0.028 0.000 0.845 91 L CB 0.670 42.746 42.059 0.028 0.000 1.119 91 L HN 0.099 nan 8.230 nan 0.000 0.464 92 R N 0.257 120.744 120.500 -0.020 0.000 2.939 92 R HA 0.486 4.829 4.340 0.004 0.000 0.254 92 R C -0.452 175.817 176.300 -0.052 0.000 1.123 92 R CA -0.859 55.225 56.100 -0.027 0.000 1.020 92 R CB 1.593 31.890 30.300 -0.004 0.000 1.206 92 R HN 0.679 nan 8.270 nan 0.000 0.491 93 T N -1.715 112.808 114.554 -0.051 0.000 2.918 93 T HA 0.345 4.697 4.350 0.004 0.000 0.302 93 T C 1.136 175.786 174.700 -0.083 0.000 1.045 93 T CA 0.440 62.497 62.100 -0.073 0.000 1.114 93 T CB 1.117 69.947 68.868 -0.063 0.000 0.965 93 T HN 0.838 nan 8.240 nan 0.000 0.540 94 G N 1.852 110.579 108.800 -0.121 0.000 2.217 94 G HA2 -0.213 3.750 3.960 0.004 0.000 0.246 94 G HA3 -0.213 3.750 3.960 0.004 0.000 0.246 94 G C -0.146 174.666 174.900 -0.146 0.000 0.990 94 G CA -0.019 44.997 45.100 -0.140 0.000 0.627 94 G HN 0.860 nan 8.290 nan 0.000 0.522 95 D N 2.163 122.482 120.400 -0.135 0.000 2.401 95 D HA 0.433 5.076 4.640 0.004 0.000 0.254 95 D C 0.717 176.913 176.300 -0.173 0.000 1.192 95 D CA 0.715 54.618 54.000 -0.161 0.000 0.885 95 D CB 0.886 41.613 40.800 -0.121 0.000 1.147 95 D HN 0.206 nan 8.370 nan 0.000 0.478 96 T N 3.252 117.654 114.554 -0.254 0.000 2.817 96 T HA 0.468 4.821 4.350 0.004 0.000 0.293 96 T C 0.676 175.223 174.700 -0.255 0.000 0.964 96 T CA -0.348 61.594 62.100 -0.264 0.000 1.085 96 T CB 0.633 69.230 68.868 -0.452 0.000 0.921 96 T HN 0.182 nan 8.240 nan 0.000 0.502 97 I N 2.181 122.668 120.570 -0.139 0.000 2.498 97 I HA 0.359 4.532 4.170 0.004 0.000 0.290 97 I C -0.065 176.032 176.117 -0.033 0.000 1.032 97 I CA -0.629 60.609 61.300 -0.103 0.000 1.073 97 I CB 2.131 40.084 38.000 -0.079 0.000 1.251 97 I HN 0.534 nan 8.210 nan 0.000 0.426 98 S N 3.106 118.795 115.700 -0.017 0.000 2.532 98 S HA 0.965 5.438 4.470 0.004 0.000 0.301 98 S C 0.000 174.635 174.600 0.058 0.000 1.083 98 S CA -0.616 57.613 58.200 0.049 0.000 1.025 98 S CB 2.107 65.351 63.200 0.074 0.000 1.056 98 S HN 1.010 nan 8.310 nan 0.000 0.494 99 G N 1.570 110.448 108.800 0.130 0.000 2.324 99 G HA2 0.264 4.227 3.960 0.004 0.000 0.293 99 G HA3 0.264 4.227 3.960 0.004 0.000 0.293 99 G C -2.133 172.864 174.900 0.162 0.000 1.297 99 G CA -1.057 44.129 45.100 0.143 0.000 0.853 99 G HN 0.550 nan 8.290 nan 0.000 0.535 100 K N 0.204 120.654 120.400 0.082 0.000 2.322 100 K HA 0.515 4.837 4.320 0.004 0.000 0.283 100 K C 0.134 176.769 176.600 0.058 0.000 1.042 100 K CA -0.065 56.223 56.287 0.002 0.000 0.958 100 K CB 1.198 33.666 32.500 -0.053 0.000 0.984 100 K HN 0.580 nan 8.250 nan 0.000 0.473 101 I N -0.301 120.318 120.570 0.081 0.000 2.433 101 I HA 0.449 4.621 4.170 0.004 0.000 0.292 101 I C -0.408 175.814 176.117 0.176 0.000 1.001 101 I CA -1.267 60.134 61.300 0.170 0.000 1.119 101 I CB 1.686 39.836 38.000 0.250 0.000 1.289 101 I HN 0.535 nan 8.210 nan 0.000 0.438 102 R N 4.787 125.370 120.500 0.139 0.000 2.428 102 R HA 0.746 5.088 4.340 0.004 0.000 0.294 102 R C -2.860 173.376 176.300 -0.107 0.000 1.000 102 R CA -1.633 54.492 56.100 0.041 0.000 0.960 102 R CB 0.556 30.866 30.300 0.016 0.000 1.076 102 R HN 0.325 nan 8.270 nan 0.000 0.475 103 P HA 0.168 nan 4.420 nan 0.000 0.273 103 P C -2.517 174.433 177.300 -0.583 0.000 1.250 103 P CA -1.401 61.154 63.100 -0.908 0.000 0.793 103 P CB -0.074 31.304 31.700 -0.536 0.000 1.011 104 P HA 0.184 nan 4.420 nan 0.000 0.276 104 P C -0.194 177.007 177.300 -0.166 0.000 1.230 104 P CA 0.059 63.012 63.100 -0.245 0.000 0.776 104 P CB 0.587 32.219 31.700 -0.114 0.000 0.888 105 K N 1.141 121.477 120.400 -0.108 0.000 2.868 105 K HA 0.239 4.562 4.320 0.004 0.000 0.304 105 K C 0.378 176.942 176.600 -0.061 0.000 1.007 105 K CA -0.587 55.653 56.287 -0.078 0.000 1.123 105 K CB 0.196 32.658 32.500 -0.062 0.000 1.408 105 K HN 0.392 nan 8.250 nan 0.000 0.522 106 E N 0.418 120.589 120.200 -0.049 0.000 2.259 106 E HA 0.132 4.484 4.350 0.004 0.000 0.281 106 E C 0.590 177.164 176.600 -0.043 0.000 1.037 106 E CA 0.405 56.781 56.400 -0.040 0.000 0.854 106 E CB 0.986 30.667 29.700 -0.032 0.000 1.051 106 E HN 0.816 nan 8.360 nan 0.000 0.409 107 G N 3.474 112.249 108.800 -0.042 0.000 2.179 107 G HA2 -0.287 3.676 3.960 0.004 0.000 0.260 107 G HA3 -0.287 3.676 3.960 0.004 0.000 0.260 107 G C 0.112 174.973 174.900 -0.065 0.000 0.977 107 G CA 0.114 45.185 45.100 -0.049 0.000 0.641 107 G HN 0.492 nan 8.290 nan 0.000 0.533 108 E N -0.020 120.142 120.200 -0.064 0.000 2.200 108 E HA 0.419 4.771 4.350 0.004 0.000 0.283 108 E C 1.016 177.585 176.600 -0.053 0.000 1.015 108 E CA -0.870 55.485 56.400 -0.074 0.000 0.819 108 E CB 1.275 30.929 29.700 -0.077 0.000 1.081 108 E HN 0.130 nan 8.360 nan 0.000 0.397 109 R N 2.533 122.982 120.500 -0.085 0.000 2.206 109 R HA 0.066 4.409 4.340 0.004 0.000 0.198 109 R C -0.248 175.889 176.300 -0.272 0.000 0.986 109 R CA 0.735 56.700 56.100 -0.226 0.000 1.029 109 R CB 0.399 30.477 30.300 -0.369 0.000 0.966 109 R HN 0.473 nan 8.270 nan 0.000 0.487 110 Y N -1.503 118.909 120.300 0.188 0.000 2.630 110 Y HA 0.351 4.903 4.550 0.004 0.000 0.337 110 Y C -0.296 175.854 175.900 0.416 0.000 1.051 110 Y CA -1.138 57.195 58.100 0.389 0.000 1.121 110 Y CB 0.934 39.663 38.460 0.448 0.000 1.299 110 Y HN -0.240 nan 8.280 nan 0.000 0.498 111 F N 1.397 121.659 119.950 0.519 0.000 2.438 111 F HA 0.520 5.049 4.527 0.004 0.000 0.356 111 F C 0.492 176.506 175.800 0.356 0.000 1.099 111 F CA -0.522 57.683 58.000 0.343 0.000 1.185 111 F CB 0.568 39.738 39.000 0.283 0.000 1.115 111 F HN 0.454 nan 8.300 nan 0.000 0.526 112 A N 4.231 127.281 122.820 0.383 0.000 2.303 112 A HA 0.557 4.879 4.320 0.004 0.000 0.317 112 A C -0.961 176.788 177.584 0.275 0.000 1.149 112 A CA -0.755 51.515 52.037 0.389 0.000 0.822 112 A CB 0.906 20.116 19.000 0.349 0.000 1.131 112 A HN 0.708 nan 8.150 nan 0.000 0.493 113 L N 2.251 123.607 121.223 0.223 0.000 2.477 113 L HA 0.193 4.535 4.340 0.004 0.000 0.272 113 L C 0.693 177.642 176.870 0.132 0.000 1.157 113 L CA 0.231 55.162 54.840 0.152 0.000 0.889 113 L CB 0.530 42.649 42.059 0.100 0.000 1.158 113 L HN 0.774 nan 8.230 nan 0.000 0.473 114 L N 4.239 125.528 121.223 0.109 0.000 2.262 114 L HA 0.330 4.672 4.340 0.004 0.000 0.197 114 L C 0.219 177.139 176.870 0.083 0.000 1.073 114 L CA 1.194 56.087 54.840 0.088 0.000 0.800 114 L CB -0.059 42.038 42.059 0.063 0.000 0.987 114 L HN 0.512 nan 8.230 nan 0.000 0.470 115 K N 0.122 120.560 120.400 0.064 0.000 2.471 115 K HA 0.439 4.761 4.320 0.004 0.000 0.252 115 K C -1.386 175.220 176.600 0.010 0.000 0.938 115 K CA -0.623 55.696 56.287 0.053 0.000 0.796 115 K CB 2.337 34.863 32.500 0.044 0.000 1.161 115 K HN -0.232 nan 8.250 nan 0.000 0.425 116 V N 4.213 124.086 119.914 -0.069 0.000 2.356 116 V HA 0.048 4.170 4.120 0.004 0.000 0.258 116 V C 1.247 177.250 176.094 -0.152 0.000 1.065 116 V CA -0.422 61.759 62.300 -0.199 0.000 0.935 116 V CB 0.193 31.671 31.823 -0.575 0.000 1.061 116 V HN 0.580 nan 8.190 nan 0.000 0.484 117 N N 3.289 121.961 118.700 -0.047 0.000 2.171 117 N HA -0.034 4.709 4.740 0.004 0.000 0.184 117 N C 0.645 176.138 175.510 -0.028 0.000 1.021 117 N CA 0.917 53.968 53.050 0.001 0.000 0.854 117 N CB 0.377 38.914 38.487 0.083 0.000 0.994 117 N HN 0.823 nan 8.380 nan 0.000 0.426 118 E N -0.492 119.677 120.200 -0.052 0.000 2.354 118 E HA 0.327 4.680 4.350 0.004 0.000 0.283 118 E C -1.793 174.744 176.600 -0.104 0.000 0.938 118 E CA -0.363 56.010 56.400 -0.045 0.000 0.777 118 E CB 2.089 31.810 29.700 0.035 0.000 1.222 118 E HN -0.299 nan 8.360 nan 0.000 0.423 119 V N 4.422 124.267 119.914 -0.115 0.000 2.448 119 V HA 0.289 4.412 4.120 0.004 0.000 0.295 119 V C 0.095 176.081 176.094 -0.180 0.000 1.025 119 V CA -0.805 61.401 62.300 -0.158 0.000 0.859 119 V CB 1.528 33.275 31.823 -0.125 0.000 0.988 119 V HN 0.872 nan 8.190 nan 0.000 0.431 120 N N 4.253 122.715 118.700 -0.396 0.000 2.710 120 N HA -0.250 4.493 4.740 0.004 0.000 0.249 120 N C -0.048 175.195 175.510 -0.446 0.000 1.059 120 N CA 1.053 53.731 53.050 -0.621 0.000 0.720 120 N CB -1.034 37.084 38.487 -0.614 0.000 0.983 120 N HN 0.819 nan 8.380 nan 0.000 0.544 121 F N -2.545 117.406 119.950 0.003 0.000 3.039 121 F HA -0.257 4.273 4.527 0.005 0.000 0.287 121 F C 0.599 176.445 175.800 0.076 0.000 0.956 121 F CA 0.831 58.849 58.000 0.029 0.000 0.971 121 F CB -1.953 37.059 39.000 0.020 0.000 0.943 121 F HN 0.290 nan 8.300 nan 0.000 0.766 122 D N -0.761 119.744 120.400 0.175 0.000 2.622 122 D HA 0.343 4.986 4.640 0.004 0.000 0.255 122 D C -0.833 175.510 176.300 0.072 0.000 1.246 122 D CA -0.927 53.156 54.000 0.138 0.000 0.795 122 D CB 1.085 41.998 40.800 0.188 0.000 1.369 122 D HN -0.106 nan 8.370 nan 0.000 0.425 123 K N 2.302 122.730 120.400 0.047 0.000 2.440 123 K HA 0.068 4.390 4.320 0.004 0.000 0.275 123 K C -1.904 174.711 176.600 0.025 0.000 1.082 123 K CA -0.635 55.670 56.287 0.030 0.000 1.135 123 K CB 0.062 32.578 32.500 0.027 0.000 0.864 123 K HN 0.300 nan 8.250 nan 0.000 0.479 124 P HA -0.098 nan 4.420 nan 0.000 0.234 124 P C 0.437 177.768 177.300 0.053 0.000 1.162 124 P CA 0.879 63.940 63.100 -0.065 0.000 0.759 124 P CB 0.329 31.891 31.700 -0.229 0.000 0.813 125 E N -1.249 119.009 120.200 0.097 0.000 2.474 125 E HA 0.109 4.462 4.350 0.004 0.000 0.195 125 E C 0.350 177.009 176.600 0.098 0.000 1.039 125 E CA 0.273 56.759 56.400 0.144 0.000 0.881 125 E CB 0.101 29.872 29.700 0.117 0.000 0.970 125 E HN 0.413 nan 8.360 nan 0.000 0.486 130 K N 1.554 121.968 120.400 0.023 0.000 2.436 130 K HA 0.215 4.537 4.320 0.004 0.000 0.282 130 K C 0.659 177.269 176.600 0.016 0.000 1.044 130 K CA 0.047 56.347 56.287 0.022 0.000 1.028 130 K CB 1.145 33.653 32.500 0.013 0.000 0.919 130 K HN 0.470 nan 8.250 nan 0.000 0.474 131 I N 3.462 124.052 120.570 0.033 0.000 2.892 131 I HA -0.175 3.998 4.170 0.004 0.000 0.287 131 I C 1.476 177.549 176.117 -0.073 0.000 1.205 131 I CA 0.141 61.451 61.300 0.016 0.000 1.409 131 I CB 0.599 38.686 38.000 0.146 0.000 1.367 131 I HN 0.683 nan 8.210 nan 0.000 0.597 132 L N 6.148 127.210 121.223 -0.269 0.000 2.189 132 L HA -0.221 4.122 4.340 0.004 0.000 0.214 132 L C 1.490 178.164 176.870 -0.328 0.000 1.097 132 L CA 1.940 56.556 54.840 -0.373 0.000 0.764 132 L CB -0.343 41.372 42.059 -0.573 0.000 0.900 132 L HN 0.633 nan 8.230 nan 0.000 0.436 133 F N -0.011 119.926 119.950 -0.021 0.000 2.604 133 F HA -0.079 4.451 4.527 0.005 0.000 0.298 133 F C 2.136 177.928 175.800 -0.013 0.000 1.131 133 F CA 0.851 58.840 58.000 -0.019 0.000 1.457 133 F CB -0.340 38.651 39.000 -0.016 0.000 1.095 133 F HN 0.336 nan 8.300 nan 0.000 0.574 134 E N -1.226 119.042 120.200 0.114 0.000 2.601 134 E HA 0.104 4.456 4.350 0.004 0.000 0.219 134 E C -0.379 176.235 176.600 0.025 0.000 0.964 134 E CA -0.209 56.231 56.400 0.067 0.000 1.050 134 E CB -0.421 29.317 29.700 0.065 0.000 1.068 134 E HN 0.142 nan 8.360 nan 0.000 0.496 135 N N 2.049 120.747 118.700 -0.003 0.000 2.458 135 N HA 0.118 4.860 4.740 0.004 0.000 0.258 135 N C -0.067 175.436 175.510 -0.012 0.000 1.219 135 N CA 0.108 53.148 53.050 -0.018 0.000 0.902 135 N CB 0.741 39.200 38.487 -0.047 0.000 1.076 135 N HN 0.152 nan 8.380 nan 0.000 0.455 136 L N 1.172 122.391 121.223 -0.006 0.000 2.467 136 L HA 0.093 4.435 4.340 0.004 0.000 0.270 136 L C 0.632 177.500 176.870 -0.003 0.000 1.205 136 L CA 0.503 55.342 54.840 -0.001 0.000 0.828 136 L CB 0.392 42.453 42.059 0.002 0.000 1.101 136 L HN 0.496 nan 8.230 nan 0.000 0.479 137 T N 2.370 116.926 114.554 0.004 0.000 3.331 137 T HA 0.339 4.691 4.350 0.004 0.000 0.381 137 T C -2.196 172.520 174.700 0.027 0.000 1.656 137 T CA -0.954 61.152 62.100 0.009 0.000 1.453 137 T CB 0.383 69.254 68.868 0.004 0.000 1.066 137 T HN 0.390 nan 8.240 nan 0.000 0.655 138 P HA 0.415 nan 4.420 nan 0.000 0.279 138 P C 0.636 177.969 177.300 0.056 0.000 1.276 138 P CA -0.808 62.308 63.100 0.026 0.000 0.801 138 P CB 1.328 33.033 31.700 0.008 0.000 1.127 139 L N 0.129 121.339 121.223 -0.021 0.000 2.786 139 L HA -0.113 4.229 4.340 0.004 0.000 0.250 139 L C 1.295 177.824 176.870 -0.568 0.000 1.151 139 L CA 0.577 55.314 54.840 -0.171 0.000 0.910 139 L CB -1.377 40.569 42.059 -0.188 0.000 1.082 139 L HN 0.643 nan 8.230 nan 0.000 0.433 140 H N -3.570 115.484 119.070 -0.026 0.000 3.284 140 H HA -0.322 4.237 4.556 0.005 0.000 0.257 140 H C 1.088 176.399 175.328 -0.028 0.000 1.091 140 H CA 0.878 56.906 56.048 -0.033 0.000 1.190 140 H CB -1.471 28.263 29.762 -0.047 0.000 1.268 140 H HN 0.466 nan 8.280 nan 0.000 0.322 141 A N 0.961 123.625 122.820 -0.260 0.000 2.178 141 A HA 0.042 4.365 4.320 0.004 0.000 0.211 141 A C 1.172 178.717 177.584 -0.065 0.000 1.157 141 A CA 0.470 52.402 52.037 -0.174 0.000 0.780 141 A CB -0.195 18.677 19.000 -0.214 0.000 0.828 141 A HN 0.767 nan 8.150 nan 0.000 0.476 142 N N -0.863 117.810 118.700 -0.046 0.000 2.525 142 N HA 0.356 5.098 4.740 0.004 0.000 0.271 142 N C -0.039 175.466 175.510 -0.007 0.000 1.194 142 N CA 0.474 53.512 53.050 -0.019 0.000 0.964 142 N CB 0.768 39.246 38.487 -0.014 0.000 1.126 142 N HN 0.113 nan 8.380 nan 0.000 0.452 143 S N -0.766 114.933 115.700 -0.002 0.000 3.896 143 S HA -0.203 4.269 4.470 0.004 0.000 0.589 143 S C -0.248 174.341 174.600 -0.017 0.000 0.691 143 S CA -0.128 58.070 58.200 -0.003 0.000 1.396 143 S CB -0.945 62.253 63.200 -0.004 0.000 0.831 143 S HN 1.020 nan 8.310 nan 0.000 0.800 144 R N 2.527 123.023 120.500 -0.007 0.000 2.543 144 R HA 0.567 4.910 4.340 0.004 0.000 0.277 144 R C -0.528 175.739 176.300 -0.056 0.000 1.074 144 R CA 0.133 56.225 56.100 -0.015 0.000 1.076 144 R CB 0.310 30.619 30.300 0.015 0.000 0.993 144 R HN 0.437 nan 8.270 nan 0.000 0.459 145 L N 4.600 125.749 121.223 -0.124 0.000 2.283 145 L HA 0.470 4.812 4.340 0.004 0.000 0.281 145 L C 0.320 177.216 176.870 0.042 0.000 1.033 145 L CA -0.211 54.449 54.840 -0.301 0.000 0.848 145 L CB 1.186 42.912 42.059 -0.556 0.000 1.226 145 L HN 0.584 nan 8.230 nan 0.000 0.429 146 R N 3.087 123.745 120.500 0.263 0.000 2.390 146 R HA 0.501 4.843 4.340 0.004 0.000 0.291 146 R C -0.186 176.247 176.300 0.222 0.000 1.070 146 R CA -0.366 55.852 56.100 0.197 0.000 1.014 146 R CB 0.626 31.015 30.300 0.149 0.000 1.007 146 R HN 0.434 nan 8.270 nan 0.000 0.466 153 S N -0.484 115.181 115.700 -0.059 0.000 2.546 153 S HA 0.507 4.980 4.470 0.004 0.000 0.265 153 S C 1.981 176.556 174.600 -0.041 0.000 1.190 153 S CA 0.483 58.653 58.200 -0.050 0.000 1.014 153 S CB 0.566 63.729 63.200 -0.061 0.000 1.087 153 S HN 0.613 nan 8.310 nan 0.000 0.525 154 T N -0.936 113.594 114.554 -0.039 0.000 3.037 154 T HA 0.207 4.560 4.350 0.004 0.000 0.251 154 T C 1.056 175.735 174.700 -0.034 0.000 1.079 154 T CA 0.274 62.356 62.100 -0.031 0.000 1.067 154 T CB -0.160 68.690 68.868 -0.031 0.000 0.948 154 T HN 0.319 nan 8.240 nan 0.000 0.496 155 E N 1.523 121.696 120.200 -0.046 0.000 2.216 155 E HA 0.013 4.366 4.350 0.004 0.000 0.192 155 E C 1.682 178.260 176.600 -0.037 0.000 0.988 155 E CA 0.441 56.814 56.400 -0.045 0.000 0.834 155 E CB -0.232 29.436 29.700 -0.054 0.000 0.772 155 E HN 0.360 nan 8.360 nan 0.000 0.479 156 D N -0.009 120.362 120.400 -0.048 0.000 2.263 156 D HA -0.109 4.533 4.640 0.004 0.000 0.208 156 D C 1.533 177.823 176.300 -0.016 0.000 0.971 156 D CA 0.607 54.580 54.000 -0.046 0.000 0.867 156 D CB 0.061 40.822 40.800 -0.064 0.000 0.929 156 D HN 0.142 nan 8.370 nan 0.000 0.492 157 L N -0.305 120.914 121.223 -0.007 0.000 1.989 157 L HA -0.213 4.130 4.340 0.004 0.000 0.211 157 L C 2.519 179.408 176.870 0.031 0.000 1.071 157 L CA 1.541 56.388 54.840 0.012 0.000 0.749 157 L CB -0.854 41.216 42.059 0.019 0.000 0.890 157 L HN 0.064 nan 8.230 nan 0.000 0.431 158 T N -0.224 114.351 114.554 0.035 0.000 2.674 158 T HA -0.201 4.152 4.350 0.004 0.000 0.265 158 T C 1.935 176.661 174.700 0.044 0.000 1.039 158 T CA 1.439 63.569 62.100 0.051 0.000 1.150 158 T CB -0.315 68.583 68.868 0.050 0.000 0.864 158 T HN 0.461 nan 8.240 nan 0.000 0.427 159 A N 1.209 124.045 122.820 0.026 0.000 2.076 159 A HA -0.129 4.193 4.320 0.004 0.000 0.220 159 A C 2.333 179.937 177.584 0.033 0.000 1.160 159 A CA 1.497 53.550 52.037 0.026 0.000 0.653 159 A CB -0.413 18.592 19.000 0.008 0.000 0.801 159 A HN 0.433 nan 8.150 nan 0.000 0.455 160 R N -1.277 119.243 120.500 0.033 0.000 2.112 160 R HA 0.061 4.403 4.340 0.004 0.000 0.216 160 R C 1.984 178.322 176.300 0.064 0.000 1.080 160 R CA 0.985 57.110 56.100 0.041 0.000 0.996 160 R CB -0.293 30.024 30.300 0.029 0.000 0.902 160 R HN 0.347 nan 8.270 nan 0.000 0.449 161 V N 1.693 121.652 119.914 0.075 0.000 2.332 161 V HA -0.260 3.863 4.120 0.004 0.000 0.248 161 V C 2.243 178.408 176.094 0.120 0.000 1.055 161 V CA 1.694 64.067 62.300 0.122 0.000 1.038 161 V CB -0.425 31.471 31.823 0.122 0.000 0.651 161 V HN 0.284 nan 8.190 nan 0.000 0.450 162 L N -0.260 121.007 121.223 0.074 0.000 2.046 162 L HA -0.207 4.136 4.340 0.004 0.000 0.208 162 L C 2.375 179.261 176.870 0.026 0.000 1.077 162 L CA 1.862 56.727 54.840 0.042 0.000 0.747 162 L CB -0.469 41.614 42.059 0.039 0.000 0.896 162 L HN 0.322 nan 8.230 nan 0.000 0.432 163 D N -0.389 120.034 120.400 0.039 0.000 2.123 163 D HA -0.188 4.454 4.640 0.004 0.000 0.196 163 D C 2.232 178.544 176.300 0.021 0.000 0.992 163 D CA 1.475 55.494 54.000 0.032 0.000 0.833 163 D CB -0.058 40.768 40.800 0.043 0.000 0.954 163 D HN 0.353 nan 8.370 nan 0.000 0.455 164 L N -0.070 121.185 121.223 0.053 0.000 2.162 164 L HA 0.059 4.402 4.340 0.004 0.000 0.205 164 L C 2.462 179.331 176.870 -0.001 0.000 1.086 164 L CA 0.754 55.639 54.840 0.075 0.000 0.778 164 L CB -0.310 41.853 42.059 0.174 0.000 0.928 164 L HN -0.077 nan 8.230 nan 0.000 0.446 165 A N 0.104 122.891 122.820 -0.054 0.000 1.832 165 A HA -0.053 4.270 4.320 0.004 0.000 0.214 165 A C 1.366 178.767 177.584 -0.306 0.000 1.204 165 A CA 1.450 53.236 52.037 -0.418 0.000 0.606 165 A CB -0.382 18.444 19.000 -0.290 0.000 0.849 165 A HN 0.414 nan 8.150 nan 0.000 0.445 166 S N -0.235 115.377 115.700 -0.146 0.000 2.279 166 S HA 0.506 4.979 4.470 0.004 0.000 0.176 166 S C -3.109 171.465 174.600 -0.043 0.000 1.554 166 S CA -1.502 56.641 58.200 -0.096 0.000 1.242 166 S CB 1.168 64.332 63.200 -0.060 0.000 1.163 166 S HN 0.224 nan 8.310 nan 0.000 0.449 167 P HA 0.288 nan 4.420 nan 0.000 0.268 167 P C -0.545 176.754 177.300 -0.001 0.000 1.208 167 P CA -0.146 62.945 63.100 -0.014 0.000 0.777 167 P CB 0.580 32.270 31.700 -0.018 0.000 0.875 168 I N 0.714 121.286 120.570 0.005 0.000 2.545 168 I HA 0.557 4.730 4.170 0.004 0.000 0.292 168 I C 0.847 176.958 176.117 -0.010 0.000 1.040 168 I CA -0.492 60.812 61.300 0.006 0.000 1.068 168 I CB 2.377 40.379 38.000 0.004 0.000 1.251 168 I HN 0.371 nan 8.210 nan 0.000 0.424 169 G N 3.666 112.472 108.800 0.009 0.000 2.932 169 G HA2 0.576 4.539 3.960 0.004 0.000 0.283 169 G HA3 0.576 4.539 3.960 0.004 0.000 0.283 169 G C -1.015 173.881 174.900 -0.006 0.000 1.336 169 G CA -0.845 44.253 45.100 -0.002 0.000 1.056 169 G HN 0.495 nan 8.290 nan 0.000 0.522 170 R N -0.368 120.126 120.500 -0.010 0.000 2.210 170 R HA 0.466 4.809 4.340 0.004 0.000 0.338 170 R C 0.832 177.138 176.300 0.009 0.000 1.062 170 R CA 1.207 57.294 56.100 -0.021 0.000 0.902 170 R CB 0.335 30.618 30.300 -0.028 0.000 1.050 170 R HN 1.218 nan 8.270 nan 0.000 0.461 171 G N 2.336 111.118 108.800 -0.031 0.000 2.131 171 G HA2 -0.203 3.759 3.960 0.004 0.000 0.201 171 G HA3 -0.203 3.759 3.960 0.004 0.000 0.201 171 G C -0.102 174.673 174.900 -0.208 0.000 1.000 171 G CA -0.615 44.439 45.100 -0.077 0.000 0.680 171 G HN 0.499 nan 8.290 nan 0.000 0.514 172 Q N -0.574 119.135 119.800 -0.152 0.000 2.312 172 Q HA 0.465 4.808 4.340 0.004 0.000 0.236 172 Q C 0.413 176.236 176.000 -0.294 0.000 0.965 172 Q CA -0.280 55.385 55.803 -0.230 0.000 0.894 172 Q CB 1.195 29.925 28.738 -0.013 0.000 1.225 172 Q HN 0.401 nan 8.270 nan 0.000 0.478 173 R N 0.507 120.804 120.500 -0.338 0.000 2.494 173 R HA 0.397 4.740 4.340 0.004 0.000 0.284 173 R C -0.669 175.552 176.300 -0.131 0.000 1.525 173 R CA -0.159 55.710 56.100 -0.384 0.000 1.460 173 R CB 0.318 30.242 30.300 -0.626 0.000 1.134 173 R HN 0.689 nan 8.270 nan 0.000 0.592 174 G N 2.067 110.888 108.800 0.034 0.000 2.389 174 G HA2 0.437 4.399 3.960 0.004 0.000 0.317 174 G HA3 0.437 4.399 3.960 0.004 0.000 0.317 174 G C -1.381 173.695 174.900 0.293 0.000 1.137 174 G CA -0.537 44.651 45.100 0.146 0.000 0.870 174 G HN 0.375 nan 8.290 nan 0.000 0.496 175 L N 2.856 124.218 121.223 0.232 0.000 2.366 175 L HA 0.466 4.808 4.340 0.004 0.000 0.266 175 L C -0.120 176.765 176.870 0.024 0.000 1.010 175 L CA -0.558 54.381 54.840 0.164 0.000 0.879 175 L CB 0.919 43.087 42.059 0.181 0.000 1.228 175 L HN 0.438 nan 8.230 nan 0.000 0.439 176 I N 5.493 126.065 120.570 0.003 0.000 2.389 176 I HA 0.094 4.267 4.170 0.004 0.000 0.295 176 I C -0.177 175.875 176.117 -0.108 0.000 1.117 176 I CA -0.211 61.061 61.300 -0.046 0.000 1.317 176 I CB 0.477 38.468 38.000 -0.015 0.000 1.431 176 I HN 0.218 nan 8.210 nan 0.000 0.521 177 V N 6.684 126.482 119.914 -0.194 0.000 2.488 177 V HA 0.547 4.670 4.120 0.004 0.000 0.277 177 V C 0.520 176.514 176.094 -0.167 0.000 1.046 177 V CA -0.256 61.893 62.300 -0.251 0.000 0.986 177 V CB 0.926 32.494 31.823 -0.426 0.000 0.989 177 V HN 0.823 nan 8.190 nan 0.000 0.475 178 A N 7.861 130.581 122.820 -0.166 0.000 2.429 178 A HA 0.839 5.162 4.320 0.004 0.000 0.289 178 A C -2.898 174.615 177.584 -0.119 0.000 1.043 178 A CA -1.454 50.518 52.037 -0.108 0.000 0.722 178 A CB 1.912 20.868 19.000 -0.074 0.000 1.243 178 A HN 0.582 nan 8.150 nan 0.000 0.415 179 P HA 0.411 nan 4.420 nan 0.000 0.274 179 P C -2.760 174.502 177.300 -0.063 0.000 1.256 179 P CA -1.456 61.594 63.100 -0.083 0.000 0.795 179 P CB -0.385 31.277 31.700 -0.063 0.000 1.038 180 P HA 0.056 nan 4.420 nan 0.000 0.268 180 P C -0.526 176.755 177.300 -0.031 0.000 1.204 180 P CA 0.366 63.437 63.100 -0.048 0.000 0.768 180 P CB -0.089 31.581 31.700 -0.049 0.000 0.842 181 K N 1.806 122.194 120.400 -0.020 0.000 4.868 181 K HA -0.094 4.228 4.320 0.004 0.000 0.314 181 K C 0.080 176.686 176.600 0.010 0.000 0.932 181 K CA 0.683 56.971 56.287 0.001 0.000 0.998 181 K CB -1.881 30.619 32.500 -0.000 0.000 1.704 181 K HN 0.621 nan 8.250 nan 0.000 0.426 182 A N 0.848 123.681 122.820 0.023 0.000 2.665 182 A HA 0.521 4.843 4.320 0.004 0.000 0.268 182 A C 0.848 178.479 177.584 0.079 0.000 1.044 182 A CA 0.618 52.671 52.037 0.027 0.000 0.993 182 A CB 0.791 19.787 19.000 -0.006 0.000 1.229 182 A HN 1.259 nan 8.150 nan 0.000 0.576 183 G N 0.671 109.535 108.800 0.107 0.000 2.325 183 G HA2 -0.224 3.738 3.960 0.004 0.000 0.248 183 G HA3 -0.224 3.738 3.960 0.004 0.000 0.248 183 G C 0.664 175.607 174.900 0.071 0.000 1.108 183 G CA 0.646 45.827 45.100 0.135 0.000 0.881 183 G HN 0.547 nan 8.290 nan 0.000 0.494 184 K N -0.762 119.659 120.400 0.036 0.000 2.099 184 K HA 0.027 4.350 4.320 0.004 0.000 0.203 184 K C 2.387 178.994 176.600 0.011 0.000 1.047 184 K CA 1.557 57.851 56.287 0.013 0.000 0.963 184 K CB -0.170 32.323 32.500 -0.011 0.000 0.759 184 K HN 0.280 nan 8.250 nan 0.000 0.451 185 T N 1.870 116.430 114.554 0.009 0.000 2.777 185 T HA -0.075 4.278 4.350 0.004 0.000 0.266 185 T C 1.910 176.614 174.700 0.007 0.000 1.040 185 T CA 1.343 63.447 62.100 0.006 0.000 1.141 185 T CB -0.043 68.826 68.868 0.003 0.000 0.868 185 T HN 0.206 nan 8.240 nan 0.000 0.444 186 M N 0.258 119.862 119.600 0.007 0.000 2.229 186 M HA 0.025 4.507 4.480 0.004 0.000 0.264 186 M C 2.280 178.583 176.300 0.006 0.000 1.063 186 M CA 0.996 56.293 55.300 -0.005 0.000 1.114 186 M CB -0.452 32.130 32.600 -0.029 0.000 1.387 186 M HN 0.194 nan 8.290 nan 0.000 0.420 187 L N 0.739 121.976 121.223 0.023 0.000 2.046 187 L HA -0.157 4.186 4.340 0.004 0.000 0.208 187 L C 2.050 178.935 176.870 0.025 0.000 1.077 187 L CA 1.729 56.587 54.840 0.030 0.000 0.747 187 L CB -0.417 41.665 42.059 0.038 0.000 0.896 187 L HN 0.211 nan 8.230 nan 0.000 0.432 188 L N -1.101 120.135 121.223 0.021 0.000 2.093 188 L HA -0.207 4.136 4.340 0.004 0.000 0.208 188 L C 2.615 179.499 176.870 0.023 0.000 1.085 188 L CA 1.262 56.117 54.840 0.024 0.000 0.755 188 L CB -0.515 41.557 42.059 0.021 0.000 0.904 188 L HN 0.369 nan 8.230 nan 0.000 0.435 189 Q N -0.535 119.275 119.800 0.015 0.000 2.167 189 Q HA -0.201 4.141 4.340 0.004 0.000 0.202 189 Q C 2.016 178.023 176.000 0.012 0.000 0.970 189 Q CA 1.226 57.036 55.803 0.012 0.000 0.855 189 Q CB -0.238 28.500 28.738 0.002 0.000 0.911 189 Q HN 0.446 nan 8.270 nan 0.000 0.438 190 N N 0.994 119.699 118.700 0.009 0.000 2.120 190 N HA -0.151 4.592 4.740 0.004 0.000 0.188 190 N C 1.633 177.156 175.510 0.022 0.000 1.024 190 N CA 1.108 54.163 53.050 0.008 0.000 0.852 190 N CB 0.093 38.584 38.487 0.007 0.000 1.003 190 N HN 0.174 nan 8.380 nan 0.000 0.424 191 I N 1.577 122.166 120.570 0.032 0.000 2.315 191 I HA -0.144 4.029 4.170 0.004 0.000 0.248 191 I C 2.537 178.687 176.117 0.055 0.000 1.117 191 I CA 0.750 62.078 61.300 0.046 0.000 1.404 191 I CB -1.788 36.239 38.000 0.045 0.000 1.071 191 I HN 0.065 nan 8.210 nan 0.000 0.419 192 A N 0.554 123.402 122.820 0.046 0.000 1.892 192 A HA -0.270 4.052 4.320 0.004 0.000 0.218 192 A C 2.303 179.923 177.584 0.060 0.000 1.188 192 A CA 1.819 53.885 52.037 0.049 0.000 0.631 192 A CB -0.708 18.315 19.000 0.037 0.000 0.822 192 A HN 0.513 nan 8.150 nan 0.000 0.447 193 Q N -1.141 118.690 119.800 0.053 0.000 2.016 193 Q HA -0.121 4.222 4.340 0.004 0.000 0.200 193 Q C 2.412 178.468 176.000 0.093 0.000 0.978 193 Q CA 1.590 57.434 55.803 0.068 0.000 0.833 193 Q CB -0.299 28.459 28.738 0.034 0.000 0.895 193 Q HN 0.606 nan 8.270 nan 0.000 0.427 194 S N -0.210 115.530 115.700 0.066 0.000 2.500 194 S HA -0.072 4.401 4.470 0.004 0.000 0.239 194 S C 1.579 176.276 174.600 0.163 0.000 0.989 194 S CA 0.573 58.822 58.200 0.081 0.000 0.951 194 S CB 0.058 63.295 63.200 0.062 0.000 0.759 194 S HN 0.230 nan 8.310 nan 0.000 0.523 195 I N 0.569 121.231 120.570 0.154 0.000 3.081 195 I HA 0.225 4.398 4.170 0.004 0.000 0.274 195 I C 2.445 178.653 176.117 0.152 0.000 1.178 195 I CA 0.767 62.180 61.300 0.189 0.000 1.460 195 I CB -1.416 36.658 38.000 0.123 0.000 1.137 195 I HN 0.277 nan 8.210 nan 0.000 0.443 196 A N -0.091 122.800 122.820 0.117 0.000 1.903 196 A HA -0.195 4.127 4.320 0.004 0.000 0.213 196 A C 2.310 179.946 177.584 0.087 0.000 1.185 196 A CA 0.938 53.027 52.037 0.086 0.000 0.628 196 A CB -0.835 18.206 19.000 0.069 0.000 0.830 196 A HN 0.392 nan 8.150 nan 0.000 0.446 197 Y N 0.683 120.975 120.300 -0.012 0.000 2.153 197 Y HA -0.171 4.382 4.550 0.004 0.000 0.289 197 Y C 2.308 178.158 175.900 -0.082 0.000 1.127 197 Y CA 2.061 60.138 58.100 -0.037 0.000 1.131 197 Y CB -0.044 38.396 38.460 -0.033 0.000 0.995 197 Y HN 0.321 nan 8.280 nan 0.000 0.505 198 N N -1.145 117.669 118.700 0.190 0.000 2.250 198 N HA -0.076 4.667 4.740 0.004 0.000 0.181 198 N C -0.287 174.964 175.510 -0.432 0.000 1.017 198 N CA 1.223 54.191 53.050 -0.136 0.000 0.866 198 N CB -0.047 38.251 38.487 -0.315 0.000 0.985 198 N HN 0.355 nan 8.380 nan 0.000 0.429 199 H N -0.765 118.348 119.070 0.072 0.000 2.336 199 H HA 0.247 4.806 4.556 0.004 0.000 0.230 199 H C -1.878 173.463 175.328 0.022 0.000 1.426 199 H CA -1.262 54.809 56.048 0.040 0.000 1.359 199 H CB 1.147 30.932 29.762 0.039 0.000 1.555 199 H HN 0.231 nan 8.280 nan 0.000 0.512 200 P HA -0.054 nan 4.420 nan 0.000 0.245 200 P C 0.800 178.117 177.300 0.027 0.000 1.212 200 P CA 0.464 63.581 63.100 0.027 0.000 0.774 200 P CB 0.398 32.083 31.700 -0.025 0.000 0.999 201 D N -0.520 119.910 120.400 0.051 0.000 2.162 201 D HA -0.066 4.577 4.640 0.004 0.000 0.203 201 D C 0.510 176.832 176.300 0.037 0.000 0.967 201 D CA 0.215 54.238 54.000 0.039 0.000 0.840 201 D CB -0.908 39.922 40.800 0.050 0.000 0.972 201 D HN 0.116 nan 8.370 nan 0.000 0.482 202 C N 1.608 120.940 119.300 0.053 0.000 2.605 202 C HA 0.352 4.814 4.460 0.004 0.000 0.404 202 C C 0.747 175.757 174.990 0.033 0.000 1.284 202 C CA -0.954 58.086 59.018 0.037 0.000 2.199 202 C CB 1.278 29.037 27.740 0.031 0.000 2.647 202 C HN 0.051 nan 8.230 nan 0.000 0.604 203 V N 4.067 123.998 119.914 0.029 0.000 2.488 203 V HA 0.206 4.329 4.120 0.004 0.000 0.277 203 V C 0.047 176.162 176.094 0.035 0.000 1.046 203 V CA -0.107 62.212 62.300 0.032 0.000 0.986 203 V CB 0.918 32.767 31.823 0.043 0.000 0.989 203 V HN 0.615 nan 8.190 nan 0.000 0.475 204 L N 7.291 128.537 121.223 0.038 0.000 2.282 204 L HA 0.610 4.953 4.340 0.004 0.000 0.288 204 L C -0.249 176.650 176.870 0.049 0.000 1.033 204 L CA 0.101 54.967 54.840 0.043 0.000 0.807 204 L CB 1.171 43.257 42.059 0.045 0.000 1.209 204 L HN 0.619 nan 8.230 nan 0.000 0.423 205 M N 5.899 125.533 119.600 0.057 0.000 2.093 205 M HA 0.394 4.876 4.480 0.004 0.000 0.297 205 M C -1.111 175.237 176.300 0.080 0.000 0.938 205 M CA -0.660 54.684 55.300 0.073 0.000 0.920 205 M CB 1.856 34.507 32.600 0.084 0.000 1.517 205 M HN 0.198 nan 8.290 nan 0.000 0.427 206 V N 4.583 124.539 119.914 0.071 0.000 2.383 206 V HA 0.361 4.484 4.120 0.004 0.000 0.275 206 V C -0.602 175.539 176.094 0.078 0.000 1.036 206 V CA -0.616 61.724 62.300 0.068 0.000 0.889 206 V CB 1.562 33.413 31.823 0.047 0.000 0.985 206 V HN 0.596 nan 8.190 nan 0.000 0.459 207 L N 7.466 128.745 121.223 0.093 0.000 2.294 207 L HA 0.569 4.912 4.340 0.004 0.000 0.283 207 L C -0.622 176.279 176.870 0.052 0.000 1.015 207 L CA 0.043 54.940 54.840 0.095 0.000 0.831 207 L CB 1.165 43.317 42.059 0.155 0.000 1.217 207 L HN 0.518 nan 8.230 nan 0.000 0.420 208 L N 6.516 127.761 121.223 0.036 0.000 2.276 208 L HA 0.345 4.687 4.340 0.004 0.000 0.286 208 L C 0.844 177.718 176.870 0.006 0.000 1.024 208 L CA -0.429 54.419 54.840 0.013 0.000 0.826 208 L CB 1.436 43.504 42.059 0.016 0.000 1.211 208 L HN 0.597 nan 8.230 nan 0.000 0.422 209 I N 1.367 121.917 120.570 -0.034 0.000 2.480 209 I HA -0.035 4.138 4.170 0.004 0.000 0.251 209 I C 1.021 177.073 176.117 -0.109 0.000 1.124 209 I CA 1.360 62.622 61.300 -0.063 0.000 1.444 209 I CB -0.027 37.892 38.000 -0.136 0.000 1.098 209 I HN 0.697 nan 8.210 nan 0.000 0.428 210 D N 0.220 120.552 120.400 -0.114 0.000 2.692 210 D HA 0.059 4.702 4.640 0.004 0.000 0.290 210 D C 0.304 176.630 176.300 0.043 0.000 1.455 210 D CA -0.021 53.903 54.000 -0.128 0.000 0.796 210 D CB 0.785 41.439 40.800 -0.242 0.000 1.131 210 D HN 0.065 nan 8.370 nan 0.000 0.467 211 E N 0.468 120.702 120.200 0.057 0.000 2.408 211 E HA 0.147 4.499 4.350 0.004 0.000 0.259 211 E C 0.499 177.216 176.600 0.196 0.000 1.110 211 E CA -0.013 56.441 56.400 0.090 0.000 0.929 211 E CB 1.152 30.880 29.700 0.046 0.000 0.971 211 E HN 0.152 nan 8.360 nan 0.000 0.438 212 R N 2.088 122.717 120.500 0.216 0.000 2.438 212 R HA 0.067 4.409 4.340 0.004 0.000 0.287 212 R C -1.523 174.846 176.300 0.116 0.000 1.077 212 R CA -1.417 54.861 56.100 0.296 0.000 1.034 212 R CB 0.040 30.481 30.300 0.236 0.000 0.993 212 R HN 0.229 nan 8.270 nan 0.000 0.459 213 P HA -0.271 nan 4.420 nan 0.000 0.217 213 P C 0.889 178.192 177.300 0.005 0.000 1.148 213 P CA 1.369 64.457 63.100 -0.020 0.000 0.834 213 P CB 0.198 31.857 31.700 -0.069 0.000 0.783 214 E N 0.015 120.233 120.200 0.030 0.000 2.158 214 E HA -0.169 4.184 4.350 0.004 0.000 0.191 214 E C 1.745 178.358 176.600 0.020 0.000 0.982 214 E CA 1.067 57.480 56.400 0.022 0.000 0.823 214 E CB -0.856 28.861 29.700 0.028 0.000 0.766 214 E HN 0.167 nan 8.360 nan 0.000 0.468 215 E N 0.969 121.188 120.200 0.032 0.000 2.338 215 E HA -0.055 4.298 4.350 0.004 0.000 0.197 215 E C 1.918 178.528 176.600 0.016 0.000 1.007 215 E CA 0.511 56.926 56.400 0.024 0.000 0.849 215 E CB 0.076 29.795 29.700 0.032 0.000 0.774 215 E HN 0.136 nan 8.360 nan 0.000 0.506 216 V N 0.018 119.940 119.914 0.014 0.000 2.255 216 V HA -0.232 3.890 4.120 0.004 0.000 0.243 216 V C 2.442 178.534 176.094 -0.002 0.000 1.038 216 V CA 2.108 64.411 62.300 0.004 0.000 1.008 216 V CB -1.050 30.771 31.823 -0.004 0.000 0.645 216 V HN 0.511 nan 8.190 nan 0.000 0.449 217 T N -1.675 112.876 114.554 -0.005 0.000 2.881 217 T HA -0.231 4.122 4.350 0.004 0.000 0.270 217 T C 1.685 176.382 174.700 -0.005 0.000 1.068 217 T CA 1.702 63.797 62.100 -0.008 0.000 1.131 217 T CB -0.298 68.565 68.868 -0.009 0.000 0.871 217 T HN 0.611 nan 8.240 nan 0.000 0.479 218 E N 0.338 120.537 120.200 -0.001 0.000 2.047 218 E HA -0.134 4.219 4.350 0.004 0.000 0.191 218 E C 2.140 178.740 176.600 -0.001 0.000 0.987 218 E CA 1.117 57.516 56.400 -0.001 0.000 0.799 218 E CB -0.189 29.511 29.700 -0.000 0.000 0.752 218 E HN 0.442 nan 8.360 nan 0.000 0.449 219 M N 0.841 120.442 119.600 0.001 0.000 2.175 219 M HA -0.131 4.352 4.480 0.004 0.000 0.264 219 M C 2.031 178.332 176.300 0.002 0.000 1.063 219 M CA 1.562 56.864 55.300 0.004 0.000 1.119 219 M CB -0.023 32.581 32.600 0.007 0.000 1.377 219 M HN 0.032 nan 8.290 nan 0.000 0.415 220 Q N -0.794 119.005 119.800 -0.002 0.000 2.364 220 Q HA -0.155 4.187 4.340 0.004 0.000 0.209 220 Q C 1.795 177.791 176.000 -0.007 0.000 0.977 220 Q CA 1.333 57.132 55.803 -0.007 0.000 0.885 220 Q CB 0.141 28.871 28.738 -0.014 0.000 0.941 220 Q HN 0.514 nan 8.270 nan 0.000 0.464 221 R N -1.120 119.377 120.500 -0.004 0.000 2.121 221 R HA 0.143 4.486 4.340 0.004 0.000 0.206 221 R C 1.675 177.975 176.300 -0.000 0.000 1.094 221 R CA 0.307 56.405 56.100 -0.004 0.000 1.055 221 R CB 0.221 30.518 30.300 -0.005 0.000 0.964 221 R HN 0.181 nan 8.270 nan 0.000 0.473 222 L N 1.339 122.563 121.223 0.002 0.000 2.610 222 L HA 0.110 4.453 4.340 0.004 0.000 0.232 222 L C -0.178 176.699 176.870 0.011 0.000 1.149 222 L CA 0.114 54.957 54.840 0.005 0.000 0.872 222 L CB 0.285 42.346 42.059 0.002 0.000 0.992 222 L HN -0.091 nan 8.230 nan 0.000 0.447 223 V N 0.319 120.240 119.914 0.011 0.000 2.409 223 V HA 0.171 4.293 4.120 0.004 0.000 0.291 223 V C 0.204 176.307 176.094 0.014 0.000 1.020 223 V CA -0.793 61.517 62.300 0.017 0.000 0.848 223 V CB 1.893 33.727 31.823 0.018 0.000 0.990 223 V HN 0.094 nan 8.190 nan 0.000 0.430 224 K N 3.870 124.282 120.400 0.019 0.000 2.180 224 K HA 0.590 4.912 4.320 0.004 0.000 0.250 224 K C 0.351 176.960 176.600 0.015 0.000 1.135 224 K CA 0.348 56.642 56.287 0.012 0.000 1.037 224 K CB 0.056 32.563 32.500 0.013 0.000 1.624 224 K HN 1.007 nan 8.250 nan 0.000 0.382 225 G N 1.563 110.370 108.800 0.012 0.000 2.356 225 G HA2 -0.003 3.960 3.960 0.004 0.000 0.281 225 G HA3 -0.003 3.960 3.960 0.004 0.000 0.281 225 G C -1.656 173.254 174.900 0.016 0.000 1.246 225 G CA -0.747 44.363 45.100 0.017 0.000 0.889 225 G HN 0.368 nan 8.290 nan 0.000 0.486 226 E N 0.139 120.356 120.200 0.028 0.000 2.081 226 E HA 0.510 4.863 4.350 0.004 0.000 0.276 226 E C -0.727 175.889 176.600 0.026 0.000 0.950 226 E CA -0.432 55.983 56.400 0.025 0.000 0.776 226 E CB 1.401 31.131 29.700 0.050 0.000 1.094 226 E HN 0.281 nan 8.360 nan 0.000 0.402 227 V N 5.446 125.363 119.914 0.005 0.000 2.334 227 V HA 0.214 4.337 4.120 0.004 0.000 0.267 227 V C -0.073 176.014 176.094 -0.011 0.000 1.040 227 V CA -0.718 61.586 62.300 0.007 0.000 0.866 227 V CB 0.968 32.792 31.823 0.001 0.000 1.019 227 V HN 0.388 nan 8.190 nan 0.000 0.468 228 V N 3.858 123.781 119.914 0.015 0.000 2.398 228 V HA 0.909 5.032 4.120 0.004 0.000 0.286 228 V C 0.299 176.410 176.094 0.029 0.000 1.026 228 V CA -0.376 61.928 62.300 0.007 0.000 0.868 228 V CB 1.357 33.230 31.823 0.084 0.000 0.982 228 V HN 0.983 nan 8.190 nan 0.000 0.443 229 A N 3.545 126.370 122.820 0.009 0.000 2.488 229 A HA 0.861 5.184 4.320 0.004 0.000 0.298 229 A C -0.318 177.281 177.584 0.025 0.000 1.044 229 A CA -0.488 51.561 52.037 0.020 0.000 0.693 229 A CB 2.015 21.020 19.000 0.008 0.000 1.272 229 A HN 1.046 nan 8.150 nan 0.000 0.402 230 S N 1.012 116.748 115.700 0.060 0.000 2.473 230 S HA 0.734 5.207 4.470 0.004 0.000 0.307 230 S C 0.152 174.818 174.600 0.110 0.000 1.094 230 S CA -0.025 58.227 58.200 0.088 0.000 1.070 230 S CB 1.054 64.358 63.200 0.174 0.000 1.019 230 S HN 1.371 nan 8.310 nan 0.000 0.480 231 T N 0.252 114.831 114.554 0.042 0.000 2.849 231 T HA 0.377 4.730 4.350 0.004 0.000 0.284 231 T C 1.020 175.761 174.700 0.067 0.000 1.004 231 T CA -0.705 61.388 62.100 -0.013 0.000 1.021 231 T CB 0.029 68.792 68.868 -0.175 0.000 1.013 231 T HN 0.746 nan 8.240 nan 0.000 0.527 232 F N 0.418 120.411 119.950 0.073 0.000 2.365 232 F HA 0.058 4.588 4.527 0.004 0.000 0.300 232 F C 1.395 177.246 175.800 0.085 0.000 1.090 232 F CA 0.556 58.601 58.000 0.074 0.000 1.408 232 F CB -0.874 38.130 39.000 0.007 0.000 1.060 232 F HN 0.533 nan 8.300 nan 0.000 0.534 233 D N 0.092 120.230 120.400 -0.437 0.000 2.352 233 D HA 0.032 4.675 4.640 0.004 0.000 0.236 233 D C -0.188 176.039 176.300 -0.122 0.000 1.148 233 D CA -0.073 53.776 54.000 -0.252 0.000 0.844 233 D CB -0.661 39.880 40.800 -0.430 0.000 0.933 233 D HN 0.518 nan 8.370 nan 0.000 0.507 234 E N 1.061 121.219 120.200 -0.070 0.000 2.221 234 E HA 0.354 4.707 4.350 0.004 0.000 0.268 234 E C -2.341 174.149 176.600 -0.184 0.000 0.933 234 E CA -2.222 54.098 56.400 -0.134 0.000 0.809 234 E CB 1.794 31.386 29.700 -0.180 0.000 1.190 234 E HN 0.071 nan 8.360 nan 0.000 0.406 235 P HA -0.044 nan 4.420 nan 0.000 0.270 235 P C -0.074 177.023 177.300 -0.337 0.000 1.223 235 P CA 0.157 63.151 63.100 -0.177 0.000 0.785 235 P CB 0.696 32.318 31.700 -0.130 0.000 0.923 236 A N 1.811 124.549 122.820 -0.137 0.000 2.015 236 A HA -0.157 4.166 4.320 0.004 0.000 0.219 236 A C 2.251 179.752 177.584 -0.138 0.000 1.163 236 A CA 1.951 53.965 52.037 -0.039 0.000 0.646 236 A CB -1.566 17.463 19.000 0.047 0.000 0.806 236 A HN 0.670 nan 8.150 nan 0.000 0.448 237 S N 0.009 115.623 115.700 -0.142 0.000 2.382 237 S HA -0.227 4.246 4.470 0.004 0.000 0.228 237 S C 1.971 176.476 174.600 -0.159 0.000 1.027 237 S CA 1.418 59.544 58.200 -0.123 0.000 0.991 237 S CB -0.358 62.794 63.200 -0.080 0.000 0.823 237 S HN 0.554 nan 8.310 nan 0.000 0.469 238 R N 1.317 121.671 120.500 -0.243 0.000 2.066 238 R HA -0.074 4.268 4.340 0.004 0.000 0.232 238 R C 2.363 178.549 176.300 -0.190 0.000 1.131 238 R CA 1.917 57.880 56.100 -0.229 0.000 0.955 238 R CB -0.848 29.280 30.300 -0.286 0.000 0.851 238 R HN 0.586 nan 8.270 nan 0.000 0.432 239 H N -0.350 118.664 119.070 -0.093 0.000 2.319 239 H HA -0.125 4.434 4.556 0.005 0.000 0.297 239 H C 2.163 177.378 175.328 -0.189 0.000 1.097 239 H CA 1.835 57.810 56.048 -0.122 0.000 1.285 239 H CB -0.759 28.921 29.762 -0.136 0.000 1.368 239 H HN 0.090 nan 8.280 nan 0.000 0.495 240 V N 1.325 121.135 119.914 -0.174 0.000 2.255 240 V HA -0.296 3.827 4.120 0.004 0.000 0.247 240 V C 2.791 178.809 176.094 -0.127 0.000 1.051 240 V CA 2.215 64.299 62.300 -0.360 0.000 1.018 240 V CB -0.656 30.904 31.823 -0.438 0.000 0.641 240 V HN 0.422 nan 8.190 nan 0.000 0.445 241 Q N -0.260 119.498 119.800 -0.071 0.000 2.030 241 Q HA -0.221 4.121 4.340 0.004 0.000 0.204 241 Q C 2.275 178.297 176.000 0.036 0.000 0.986 241 Q CA 2.765 58.562 55.803 -0.010 0.000 0.843 241 Q CB -0.225 28.503 28.738 -0.016 0.000 0.904 241 Q HN 0.507 nan 8.270 nan 0.000 0.420 242 V N 1.312 121.260 119.914 0.056 0.000 2.282 242 V HA -0.337 3.786 4.120 0.004 0.000 0.249 242 V C 2.469 178.653 176.094 0.149 0.000 1.057 242 V CA 2.060 64.441 62.300 0.134 0.000 1.032 242 V CB -1.271 30.621 31.823 0.115 0.000 0.645 242 V HN 0.555 nan 8.190 nan 0.000 0.447 243 A N -0.595 122.287 122.820 0.103 0.000 1.902 243 A HA -0.210 4.112 4.320 0.004 0.000 0.217 243 A C 2.200 179.990 177.584 0.344 0.000 1.181 243 A CA 1.744 53.882 52.037 0.169 0.000 0.623 243 A CB -0.401 18.568 19.000 -0.053 0.000 0.818 243 A HN 0.642 nan 8.150 nan 0.000 0.443 244 E N -1.348 118.988 120.200 0.227 0.000 2.107 244 E HA -0.154 4.198 4.350 0.004 0.000 0.191 244 E C 1.877 178.529 176.600 0.087 0.000 0.982 244 E CA 1.209 57.735 56.400 0.210 0.000 0.809 244 E CB -0.235 29.562 29.700 0.163 0.000 0.756 244 E HN 0.549 nan 8.360 nan 0.000 0.459 245 M N 0.656 120.259 119.600 0.004 0.000 2.229 245 M HA -0.108 4.375 4.480 0.004 0.000 0.264 245 M C 2.037 178.240 176.300 -0.162 0.000 1.063 245 M CA 1.017 56.200 55.300 -0.194 0.000 1.114 245 M CB 0.019 32.354 32.600 -0.441 0.000 1.387 245 M HN -0.098 nan 8.290 nan 0.000 0.420 246 V N -0.648 119.292 119.914 0.042 0.000 2.283 246 V HA -0.201 3.922 4.120 0.004 0.000 0.243 246 V C 2.189 178.308 176.094 0.041 0.000 1.039 246 V CA 1.637 64.005 62.300 0.113 0.000 1.016 246 V CB -0.623 31.344 31.823 0.241 0.000 0.650 246 V HN 0.445 nan 8.190 nan 0.000 0.449 247 I N -0.059 120.540 120.570 0.047 0.000 2.361 247 I HA -0.163 4.009 4.170 0.004 0.000 0.251 247 I C 2.385 178.435 176.117 -0.112 0.000 1.133 247 I CA 1.537 62.751 61.300 -0.143 0.000 1.413 247 I CB -0.264 37.536 38.000 -0.333 0.000 1.073 247 I HN 0.281 nan 8.210 nan 0.000 0.424 248 E N 0.296 120.462 120.200 -0.055 0.000 2.076 248 E HA -0.225 4.128 4.350 0.004 0.000 0.190 248 E C 2.130 178.671 176.600 -0.098 0.000 0.979 248 E CA 0.811 57.172 56.400 -0.065 0.000 0.807 248 E CB -0.413 29.263 29.700 -0.040 0.000 0.761 248 E HN 0.483 nan 8.360 nan 0.000 0.454 249 K N 0.812 121.150 120.400 -0.103 0.000 2.152 249 K HA -0.096 4.226 4.320 0.004 0.000 0.206 249 K C 1.977 178.527 176.600 -0.083 0.000 1.048 249 K CA 1.158 57.386 56.287 -0.099 0.000 0.933 249 K CB 0.001 32.456 32.500 -0.075 0.000 0.721 249 K HN 0.046 nan 8.250 nan 0.000 0.447 250 A N 1.283 124.057 122.820 -0.077 0.000 1.929 250 A HA -0.128 4.195 4.320 0.004 0.000 0.216 250 A C 1.879 179.389 177.584 -0.123 0.000 1.176 250 A CA 1.360 53.346 52.037 -0.085 0.000 0.628 250 A CB -0.237 18.704 19.000 -0.099 0.000 0.816 250 A HN 0.276 nan 8.150 nan 0.000 0.444 251 K N -0.637 119.670 120.400 -0.155 0.000 2.057 251 K HA -0.103 4.219 4.320 0.004 0.000 0.207 251 K C 2.144 178.642 176.600 -0.170 0.000 1.049 251 K CA 1.223 57.390 56.287 -0.201 0.000 0.931 251 K CB -0.122 32.222 32.500 -0.260 0.000 0.714 251 K HN 0.219 nan 8.250 nan 0.000 0.440 252 R N 0.776 121.184 120.500 -0.153 0.000 2.148 252 R HA -0.028 4.314 4.340 0.004 0.000 0.227 252 R C 2.200 178.379 176.300 -0.202 0.000 1.103 252 R CA 0.932 56.932 56.100 -0.168 0.000 0.983 252 R CB -0.630 29.557 30.300 -0.188 0.000 0.874 252 R HN 0.264 nan 8.270 nan 0.000 0.451 253 L N 0.113 121.244 121.223 -0.152 0.000 2.131 253 L HA -0.052 4.291 4.340 0.004 0.000 0.206 253 L C 2.163 179.017 176.870 -0.027 0.000 1.087 253 L CA 0.596 55.376 54.840 -0.101 0.000 0.767 253 L CB -0.264 41.774 42.059 -0.036 0.000 0.917 253 L HN -0.119 nan 8.230 nan 0.000 0.441 254 V N -0.519 119.366 119.914 -0.048 0.000 2.809 254 V HA -0.198 3.924 4.120 0.004 0.000 0.256 254 V C 2.067 178.156 176.094 -0.009 0.000 1.080 254 V CA 1.241 63.521 62.300 -0.033 0.000 1.102 254 V CB -0.489 31.289 31.823 -0.075 0.000 0.705 254 V HN 0.429 nan 8.190 nan 0.000 0.475 255 E N -0.779 119.414 120.200 -0.010 0.000 2.338 255 E HA -0.127 4.226 4.350 0.004 0.000 0.197 255 E C 1.303 178.027 176.600 0.207 0.000 1.007 255 E CA 0.640 57.072 56.400 0.053 0.000 0.849 255 E CB -0.079 29.640 29.700 0.031 0.000 0.774 255 E HN 0.737 nan 8.360 nan 0.000 0.506 256 H N -0.405 118.650 119.070 -0.025 0.000 2.488 256 H HA 0.176 4.735 4.556 0.004 0.000 0.294 256 H C -0.054 175.274 175.328 0.001 0.000 1.088 256 H CA -0.302 55.743 56.048 -0.005 0.000 1.086 256 H CB 0.346 30.115 29.762 0.011 0.000 1.569 256 H HN -0.055 nan 8.280 nan 0.000 0.548 257 K N 0.389 120.842 120.400 0.087 0.000 3.274 257 K HA -0.190 4.133 4.320 0.004 0.000 0.300 257 K C -0.244 176.381 176.600 0.041 0.000 1.230 257 K CA 0.600 56.912 56.287 0.041 0.000 0.884 257 K CB -0.787 31.726 32.500 0.021 0.000 1.242 257 K HN 0.348 nan 8.250 nan 0.000 0.467 258 K N 1.065 121.499 120.400 0.056 0.000 2.126 258 K HA 0.144 4.466 4.320 0.004 0.000 0.257 258 K C -0.363 176.246 176.600 0.016 0.000 1.007 258 K CA -0.459 55.854 56.287 0.044 0.000 0.928 258 K CB 0.613 33.151 32.500 0.062 0.000 1.013 258 K HN 0.048 nan 8.250 nan 0.000 0.473 259 D N 1.947 122.355 120.400 0.013 0.000 2.329 259 D HA 0.186 4.829 4.640 0.004 0.000 0.232 259 D C -0.775 175.524 176.300 -0.002 0.000 1.088 259 D CA -0.246 53.752 54.000 -0.003 0.000 0.835 259 D CB 1.558 42.355 40.800 -0.004 0.000 1.078 259 D HN 0.012 nan 8.370 nan 0.000 0.495 260 V N 3.732 123.636 119.914 -0.016 0.000 2.459 260 V HA 0.433 4.556 4.120 0.004 0.000 0.295 260 V C 0.372 176.455 176.094 -0.019 0.000 1.029 260 V CA -0.779 61.514 62.300 -0.011 0.000 0.874 260 V CB 1.907 33.718 31.823 -0.019 0.000 0.985 260 V HN 0.363 nan 8.190 nan 0.000 0.438 261 I N 5.621 126.191 120.570 0.000 0.000 2.378 261 I HA 0.513 4.685 4.170 0.004 0.000 0.291 261 I C -0.656 175.477 176.117 0.026 0.000 0.992 261 I CA -0.406 60.897 61.300 0.005 0.000 1.154 261 I CB 1.750 39.757 38.000 0.013 0.000 1.315 261 I HN 0.416 nan 8.210 nan 0.000 0.448 262 I N 7.073 127.663 120.570 0.033 0.000 2.355 262 I HA 0.323 4.495 4.170 0.004 0.000 0.288 262 I C -0.484 175.693 176.117 0.100 0.000 0.999 262 I CA -0.487 60.860 61.300 0.078 0.000 1.163 262 I CB 1.521 39.578 38.000 0.096 0.000 1.316 262 I HN 0.356 nan 8.210 nan 0.000 0.454 263 L N 7.316 128.596 121.223 0.095 0.000 2.287 263 L HA 0.368 4.711 4.340 0.004 0.000 0.280 263 L C -0.531 176.398 176.870 0.099 0.000 1.055 263 L CA -0.517 54.377 54.840 0.089 0.000 0.863 263 L CB 0.948 43.046 42.059 0.064 0.000 1.245 263 L HN 0.435 nan 8.230 nan 0.000 0.432 264 L N 3.063 124.358 121.223 0.120 0.000 2.289 264 L HA 0.438 4.780 4.340 0.004 0.000 0.285 264 L C -0.301 176.586 176.870 0.029 0.000 1.049 264 L CA 0.110 55.008 54.840 0.097 0.000 0.804 264 L CB 1.251 43.405 42.059 0.157 0.000 1.195 264 L HN 0.305 nan 8.230 nan 0.000 0.428 265 D N 3.551 123.949 120.400 -0.003 0.000 2.347 265 D HA 0.323 4.966 4.640 0.004 0.000 0.235 265 D C -0.451 175.799 176.300 -0.082 0.000 1.149 265 D CA 0.717 54.696 54.000 -0.035 0.000 0.850 265 D CB 0.618 41.404 40.800 -0.024 0.000 1.061 265 D HN 0.775 nan 8.370 nan 0.000 0.487 266 S N 2.423 118.057 115.700 -0.109 0.000 3.432 266 S HA -0.268 4.204 4.470 0.004 0.000 0.521 266 S C 0.916 175.384 174.600 -0.219 0.000 0.696 266 S CA 0.122 58.223 58.200 -0.165 0.000 1.382 266 S CB -1.795 61.315 63.200 -0.150 0.000 0.981 266 S HN 0.546 nan 8.310 nan 0.000 0.813 267 I N 2.701 123.092 120.570 -0.299 0.000 2.614 267 I HA -0.053 4.120 4.170 0.004 0.000 0.258 267 I C 2.430 178.278 176.117 -0.448 0.000 1.189 267 I CA 2.269 63.318 61.300 -0.417 0.000 1.462 267 I CB -0.377 37.247 38.000 -0.626 0.000 1.092 267 I HN 1.013 nan 8.210 nan 0.000 0.442 268 T N -0.456 113.862 114.554 -0.394 0.000 2.777 268 T HA -0.167 4.185 4.350 0.004 0.000 0.266 268 T C 2.193 176.782 174.700 -0.186 0.000 1.040 268 T CA 1.139 63.068 62.100 -0.285 0.000 1.141 268 T CB -0.224 68.514 68.868 -0.216 0.000 0.868 268 T HN 0.244 nan 8.240 nan 0.000 0.444 269 R N 0.378 120.765 120.500 -0.187 0.000 2.148 269 R HA 0.095 4.438 4.340 0.004 0.000 0.227 269 R C 2.331 178.520 176.300 -0.186 0.000 1.103 269 R CA 0.682 56.674 56.100 -0.179 0.000 0.983 269 R CB -1.139 29.045 30.300 -0.193 0.000 0.874 269 R HN 0.415 nan 8.270 nan 0.000 0.451 270 L N 0.596 121.707 121.223 -0.186 0.000 2.109 270 L HA 0.030 4.373 4.340 0.004 0.000 0.207 270 L C 2.056 178.923 176.870 -0.005 0.000 1.086 270 L CA 1.743 56.493 54.840 -0.150 0.000 0.760 270 L CB -0.651 41.279 42.059 -0.215 0.000 0.910 270 L HN 0.084 nan 8.230 nan 0.000 0.437 271 A N -0.687 122.128 122.820 -0.009 0.000 1.968 271 A HA -0.119 4.204 4.320 0.004 0.000 0.217 271 A C 2.264 179.899 177.584 0.084 0.000 1.169 271 A CA 0.914 53.013 52.037 0.102 0.000 0.638 271 A CB -0.432 18.600 19.000 0.052 0.000 0.812 271 A HN 0.398 nan 8.150 nan 0.000 0.446 272 R N -0.082 120.419 120.500 0.002 0.000 2.096 272 R HA -0.100 4.242 4.340 0.004 0.000 0.235 272 R C 2.390 178.700 176.300 0.016 0.000 1.127 272 R CA 1.395 57.494 56.100 -0.002 0.000 0.968 272 R CB -0.983 29.287 30.300 -0.050 0.000 0.861 272 R HN 0.528 nan 8.270 nan 0.000 0.440 273 A N 0.555 123.365 122.820 -0.017 0.000 1.841 273 A HA -0.163 4.160 4.320 0.004 0.000 0.214 273 A C 1.995 179.561 177.584 -0.030 0.000 1.195 273 A CA 1.099 53.118 52.037 -0.029 0.000 0.611 273 A CB -0.892 18.049 19.000 -0.099 0.000 0.835 273 A HN 0.255 nan 8.150 nan 0.000 0.443 274 Y N 0.383 120.702 120.300 0.032 0.000 2.256 274 Y HA -0.246 4.306 4.550 0.004 0.000 0.288 274 Y C 2.425 178.350 175.900 0.041 0.000 1.155 274 Y CA 1.638 59.760 58.100 0.037 0.000 1.203 274 Y CB -0.711 37.772 38.460 0.037 0.000 0.980 274 Y HN 0.550 nan 8.280 nan 0.000 0.530 275 N N -0.257 118.555 118.700 0.187 0.000 2.120 275 N HA -0.176 4.567 4.740 0.004 0.000 0.188 275 N C 1.763 177.326 175.510 0.089 0.000 1.024 275 N CA 2.294 55.417 53.050 0.122 0.000 0.852 275 N CB -0.359 38.183 38.487 0.091 0.000 1.003 275 N HN 0.399 nan 8.380 nan 0.000 0.424 276 T N -3.079 111.518 114.554 0.071 0.000 3.014 276 T HA 0.071 4.423 4.350 0.004 0.000 0.263 276 T C 1.949 176.680 174.700 0.052 0.000 1.078 276 T CA 0.810 62.941 62.100 0.053 0.000 1.135 276 T CB -0.524 68.370 68.868 0.043 0.000 0.895 276 T HN -0.033 nan 8.240 nan 0.000 0.480 277 V N 1.027 120.976 119.914 0.058 0.000 2.346 277 V HA 0.103 4.226 4.120 0.004 0.000 0.244 277 V C 1.693 177.835 176.094 0.080 0.000 1.037 277 V CA 0.480 62.811 62.300 0.053 0.000 1.029 277 V CB -0.218 31.620 31.823 0.025 0.000 0.663 277 V HN 0.429 nan 8.190 nan 0.000 0.454 278 V N 3.272 123.256 119.914 0.117 0.000 2.585 278 V HA 0.151 4.274 4.120 0.004 0.000 0.296 278 V C -1.666 174.474 176.094 0.077 0.000 1.035 278 V CA -1.560 60.808 62.300 0.114 0.000 1.084 278 V CB 1.004 32.909 31.823 0.138 0.000 0.953 278 V HN 0.380 nan 8.190 nan 0.000 0.483 279 P HA 0.170 nan 4.420 nan 0.000 0.265 279 P C -0.192 177.136 177.300 0.046 0.000 1.193 279 P CA -0.037 63.092 63.100 0.049 0.000 0.765 279 P CB 0.617 32.343 31.700 0.043 0.000 0.823 286 T N -3.675 110.893 114.554 0.023 0.000 3.056 286 T HA 0.247 4.599 4.350 0.004 0.000 0.241 286 T C 0.915 175.628 174.700 0.023 0.000 1.006 286 T CA 0.690 62.803 62.100 0.022 0.000 1.115 286 T CB 0.586 69.468 68.868 0.024 0.000 0.939 286 T HN 0.866 nan 8.240 nan 0.000 0.462 287 G N -0.647 108.169 108.800 0.026 0.000 5.302 287 G HA2 0.504 4.467 3.960 0.004 0.000 0.223 287 G HA3 0.504 4.467 3.960 0.004 0.000 0.223 287 G C 0.802 175.717 174.900 0.023 0.000 0.832 287 G CA -0.186 44.929 45.100 0.024 0.000 0.714 287 G HN 1.093 nan 8.290 nan 0.000 0.444 288 G N -0.924 107.890 108.800 0.023 0.000 2.213 288 G HA2 -0.065 3.898 3.960 0.004 0.000 0.226 288 G HA3 -0.065 3.898 3.960 0.004 0.000 0.226 288 G C 0.222 175.140 174.900 0.029 0.000 0.992 288 G CA 0.407 45.521 45.100 0.023 0.000 0.632 288 G HN 1.553 nan 8.290 nan 0.000 0.511 289 V N 1.560 121.495 119.914 0.035 0.000 2.417 289 V HA 0.602 4.724 4.120 0.004 0.000 0.291 289 V C -0.058 176.062 176.094 0.044 0.000 1.024 289 V CA -0.768 61.559 62.300 0.044 0.000 0.861 289 V CB 1.656 33.512 31.823 0.054 0.000 0.985 289 V HN 0.286 nan 8.190 nan 0.000 0.436 290 D N 4.576 125.005 120.400 0.048 0.000 2.423 290 D HA 0.171 4.814 4.640 0.004 0.000 0.238 290 D C 0.960 177.286 176.300 0.044 0.000 1.142 290 D CA 0.698 54.724 54.000 0.044 0.000 0.884 290 D CB 2.185 43.015 40.800 0.049 0.000 1.199 290 D HN 0.745 nan 8.370 nan 0.000 0.438 291 A N 4.177 127.016 122.820 0.032 0.000 1.929 291 A HA -0.157 4.165 4.320 0.004 0.000 0.216 291 A C 1.908 179.509 177.584 0.027 0.000 1.176 291 A CA 0.940 52.991 52.037 0.025 0.000 0.628 291 A CB -0.342 18.665 19.000 0.011 0.000 0.816 291 A HN 0.812 nan 8.150 nan 0.000 0.444 292 N N -0.344 118.374 118.700 0.029 0.000 2.494 292 N HA 0.021 4.764 4.740 0.004 0.000 0.182 292 N C 1.722 177.276 175.510 0.074 0.000 1.076 292 N CA 0.627 53.697 53.050 0.034 0.000 0.908 292 N CB -0.073 38.428 38.487 0.023 0.000 0.967 292 N HN 0.436 nan 8.380 nan 0.000 0.449 293 A N 1.006 123.871 122.820 0.075 0.000 1.873 293 A HA -0.031 4.291 4.320 0.004 0.000 0.215 293 A C 1.906 179.538 177.584 0.081 0.000 1.186 293 A CA 0.708 52.801 52.037 0.094 0.000 0.616 293 A CB -0.560 18.502 19.000 0.103 0.000 0.823 293 A HN 0.273 nan 8.150 nan 0.000 0.442 294 L N -0.184 121.089 121.223 0.084 0.000 2.633 294 L HA -0.137 4.205 4.340 0.004 0.000 0.235 294 L C 2.267 179.158 176.870 0.036 0.000 1.163 294 L CA 0.784 55.673 54.840 0.082 0.000 0.859 294 L CB -0.679 41.433 42.059 0.090 0.000 0.973 294 L HN 0.648 nan 8.230 nan 0.000 0.451 295 H N 0.572 119.603 119.070 -0.065 0.000 2.353 295 H HA -0.119 4.440 4.556 0.004 0.000 0.300 295 H C 2.095 177.349 175.328 -0.123 0.000 1.090 295 H CA 1.168 57.166 56.048 -0.084 0.000 1.327 295 H CB 0.369 30.092 29.762 -0.065 0.000 1.383 295 H HN 0.263 nan 8.280 nan 0.000 0.508 296 R N -0.059 120.155 120.500 -0.475 0.000 2.066 296 R HA -0.043 4.300 4.340 0.004 0.000 0.232 296 R C -0.520 175.486 176.300 -0.489 0.000 1.131 296 R CA 1.059 56.732 56.100 -0.712 0.000 0.955 296 R CB -1.577 28.028 30.300 -1.159 0.000 0.851 296 R HN 0.465 nan 8.270 nan 0.000 0.432 297 P HA -0.112 nan 4.420 nan 0.000 0.215 297 P C 0.957 178.440 177.300 0.305 0.000 1.153 297 P CA 1.387 64.554 63.100 0.110 0.000 0.853 297 P CB -0.074 31.814 31.700 0.312 0.000 0.788 298 K N -0.635 119.835 120.400 0.116 0.000 2.148 298 K HA -0.080 4.242 4.320 0.004 0.000 0.204 298 K C 2.289 178.960 176.600 0.118 0.000 1.050 298 K CA 0.955 57.263 56.287 0.034 0.000 0.942 298 K CB -0.188 32.220 32.500 -0.154 0.000 0.724 298 K HN 0.065 nan 8.250 nan 0.000 0.446 299 R N -0.035 120.491 120.500 0.043 0.000 2.073 299 R HA -0.123 4.219 4.340 0.004 0.000 0.234 299 R C 2.202 178.589 176.300 0.145 0.000 1.134 299 R CA 1.543 57.668 56.100 0.042 0.000 0.952 299 R CB -0.386 29.860 30.300 -0.089 0.000 0.850 299 R HN 0.185 nan 8.270 nan 0.000 0.433 300 F N 0.528 120.522 119.950 0.072 0.000 2.069 300 F HA -0.268 4.262 4.527 0.004 0.000 0.298 300 F C 2.081 178.001 175.800 0.201 0.000 1.113 300 F CA 1.632 59.713 58.000 0.135 0.000 1.214 300 F CB -0.435 38.670 39.000 0.176 0.000 0.978 300 F HN -0.059 nan 8.300 nan 0.000 0.474 301 F N 0.689 120.907 119.950 0.447 0.000 2.075 301 F HA -0.079 4.450 4.527 0.004 0.000 0.297 301 F C 2.466 178.328 175.800 0.103 0.000 1.113 301 F CA 1.437 59.629 58.000 0.320 0.000 1.218 301 F CB -0.901 38.354 39.000 0.426 0.000 0.984 301 F HN 0.024 nan 8.300 nan 0.000 0.472 302 G N -0.544 108.327 108.800 0.118 0.000 2.501 302 G HA2 -0.235 3.727 3.960 0.004 0.000 0.220 302 G HA3 -0.235 3.727 3.960 0.004 0.000 0.220 302 G C 1.610 176.446 174.900 -0.106 0.000 1.114 302 G CA 0.604 45.677 45.100 -0.045 0.000 0.757 302 G HN 0.555 nan 8.290 nan 0.000 0.559 303 A N 0.366 123.122 122.820 -0.107 0.000 2.121 303 A HA 0.523 4.845 4.320 0.004 0.000 0.218 303 A C 1.768 179.228 177.584 -0.207 0.000 1.154 303 A CA 1.026 52.971 52.037 -0.153 0.000 0.679 303 A CB -0.343 18.540 19.000 -0.196 0.000 0.795 303 A HN 0.836 nan 8.150 nan 0.000 0.458 304 A N 1.064 123.729 122.820 -0.259 0.000 2.491 304 A HA 0.497 4.819 4.320 0.004 0.000 0.261 304 A C 0.557 177.971 177.584 -0.283 0.000 1.101 304 A CA 0.055 51.920 52.037 -0.287 0.000 0.772 304 A CB -0.235 18.542 19.000 -0.372 0.000 1.043 304 A HN 0.750 nan 8.150 nan 0.000 0.501 305 R N 2.092 122.457 120.500 -0.224 0.000 2.664 305 R HA 0.361 4.704 4.340 0.004 0.000 0.266 305 R C -1.335 174.912 176.300 -0.088 0.000 1.046 305 R CA -0.993 55.009 56.100 -0.164 0.000 0.885 305 R CB 0.751 30.985 30.300 -0.110 0.000 1.254 305 R HN 0.486 nan 8.270 nan 0.000 0.465 306 N N 0.992 119.694 118.700 0.005 0.000 2.529 306 N HA 0.225 4.967 4.740 0.004 0.000 0.278 306 N C -1.048 174.463 175.510 0.002 0.000 1.146 306 N CA -0.265 52.802 53.050 0.028 0.000 0.980 306 N CB 1.645 40.185 38.487 0.088 0.000 1.124 306 N HN 0.432 nan 8.380 nan 0.000 0.458 307 V N 3.819 123.727 119.914 -0.011 0.000 2.347 307 V HA 0.139 4.261 4.120 0.004 0.000 0.280 307 V C 1.554 177.644 176.094 -0.007 0.000 1.021 307 V CA -0.524 61.766 62.300 -0.017 0.000 0.847 307 V CB 1.225 33.030 31.823 -0.030 0.000 0.990 307 V HN 0.771 nan 8.190 nan 0.000 0.444 308 E N 3.741 123.938 120.200 -0.004 0.000 2.153 308 E HA -0.180 4.173 4.350 0.004 0.000 0.194 308 E C 1.258 177.856 176.600 -0.003 0.000 0.988 308 E CA 1.250 57.649 56.400 -0.001 0.000 0.811 308 E CB 0.375 30.075 29.700 -0.000 0.000 0.746 308 E HN 0.879 nan 8.360 nan 0.000 0.466 309 E N -0.037 120.160 120.200 -0.005 0.000 2.359 309 E HA 0.200 4.553 4.350 0.004 0.000 0.187 309 E C 0.198 176.795 176.600 -0.005 0.000 1.081 309 E CA 0.315 56.712 56.400 -0.005 0.000 0.929 309 E CB 0.375 30.072 29.700 -0.006 0.000 1.086 309 E HN 0.232 nan 8.360 nan 0.000 0.462 310 G N -0.083 108.714 108.800 -0.004 0.000 3.355 310 G HA2 0.266 4.229 3.960 0.004 0.000 0.686 310 G HA3 0.266 4.229 3.960 0.004 0.000 0.686 310 G C 0.175 175.074 174.900 -0.002 0.000 1.097 310 G CA -0.354 44.745 45.100 -0.001 0.000 0.881 310 G HN 0.823 nan 8.290 nan 0.000 0.550 311 G N -0.028 108.771 108.800 -0.001 0.000 2.610 311 G HA2 0.527 4.489 3.960 0.004 0.000 0.304 311 G HA3 0.527 4.489 3.960 0.004 0.000 0.304 311 G C 0.167 175.058 174.900 -0.015 0.000 1.309 311 G CA 0.760 45.857 45.100 -0.004 0.000 0.906 311 G HN 3.116 nan 8.290 nan 0.000 0.521 312 S N -2.112 113.572 115.700 -0.027 0.000 2.614 312 S HA 0.610 5.083 4.470 0.004 0.000 0.280 312 S C -1.544 173.019 174.600 -0.062 0.000 1.111 312 S CA -0.079 58.096 58.200 -0.042 0.000 0.847 312 S CB 1.680 64.864 63.200 -0.027 0.000 1.079 312 S HN 2.240 nan 8.310 nan 0.000 0.452 313 L N 2.069 123.237 121.223 -0.092 0.000 2.319 313 L HA 0.799 5.141 4.340 0.004 0.000 0.281 313 L C -0.203 176.589 176.870 -0.130 0.000 1.005 313 L CA 0.262 55.036 54.840 -0.111 0.000 0.828 313 L CB 1.625 43.596 42.059 -0.147 0.000 1.227 313 L HN 1.047 nan 8.230 nan 0.000 0.415 314 T N 6.087 120.580 114.554 -0.101 0.000 2.797 314 T HA 0.697 5.049 4.350 0.004 0.000 0.279 314 T C -0.573 174.084 174.700 -0.071 0.000 0.991 314 T CA -0.350 61.688 62.100 -0.105 0.000 0.979 314 T CB 0.359 69.183 68.868 -0.073 0.000 0.943 314 T HN 0.475 nan 8.240 nan 0.000 0.444 315 I N 5.682 126.203 120.570 -0.083 0.000 2.418 315 I HA 0.431 4.603 4.170 0.004 0.000 0.287 315 I C -0.939 175.232 176.117 0.089 0.000 1.008 315 I CA -0.934 60.380 61.300 0.024 0.000 1.104 315 I CB 1.853 39.885 38.000 0.053 0.000 1.264 315 I HN 0.568 nan 8.210 nan 0.000 0.438 316 I N 6.498 127.145 120.570 0.128 0.000 2.428 316 I HA 0.533 4.705 4.170 0.004 0.000 0.279 316 I C 0.322 176.539 176.117 0.167 0.000 1.040 316 I CA -0.061 61.327 61.300 0.147 0.000 1.171 316 I CB 1.251 39.301 38.000 0.082 0.000 1.312 316 I HN 0.519 nan 8.210 nan 0.000 0.470 317 A N 3.506 126.469 122.820 0.239 0.000 2.312 317 A HA 0.814 5.137 4.320 0.004 0.000 0.328 317 A C 0.319 177.910 177.584 0.012 0.000 1.158 317 A CA -0.537 51.572 52.037 0.120 0.000 0.821 317 A CB 0.608 19.673 19.000 0.109 0.000 1.170 317 A HN 0.622 nan 8.150 nan 0.000 0.490 318 T N -0.021 114.506 114.554 -0.045 0.000 2.780 318 T HA 0.581 4.934 4.350 0.004 0.000 0.294 318 T C 0.043 174.654 174.700 -0.148 0.000 0.949 318 T CA 0.105 62.157 62.100 -0.080 0.000 1.074 318 T CB 1.119 69.948 68.868 -0.066 0.000 0.910 318 T HN 1.248 nan 8.240 nan 0.000 0.501 319 A N 5.440 128.169 122.820 -0.152 0.000 2.478 319 A HA 0.530 4.853 4.320 0.004 0.000 0.327 319 A C 0.472 177.926 177.584 -0.217 0.000 1.431 319 A CA -0.833 51.096 52.037 -0.179 0.000 1.014 319 A CB -0.352 18.610 19.000 -0.062 0.000 1.143 319 A HN 0.959 nan 8.150 nan 0.000 0.532 320 L N 3.548 124.654 121.223 -0.196 0.000 2.462 320 L HA 0.236 4.579 4.340 0.004 0.000 0.272 320 L C 0.228 176.963 176.870 -0.226 0.000 1.166 320 L CA 0.313 55.043 54.840 -0.183 0.000 0.880 320 L CB 0.287 42.259 42.059 -0.144 0.000 1.142 320 L HN 0.565 nan 8.230 nan 0.000 0.473 321 I N 2.794 123.219 120.570 -0.241 0.000 2.969 321 I HA 0.223 4.396 4.170 0.004 0.000 0.307 321 I C -0.411 175.607 176.117 -0.164 0.000 1.149 321 I CA -0.215 60.919 61.300 -0.277 0.000 1.008 321 I CB 2.035 39.752 38.000 -0.472 0.000 1.232 321 I HN 0.636 nan 8.210 nan 0.000 0.435 322 D N 2.936 123.262 120.400 -0.124 0.000 2.837 322 D HA -0.158 4.485 4.640 0.004 0.000 0.230 322 D C 1.072 177.331 176.300 -0.068 0.000 1.152 322 D CA 1.297 55.250 54.000 -0.078 0.000 0.736 322 D CB -0.705 40.053 40.800 -0.071 0.000 1.084 322 D HN 0.670 nan 8.370 nan 0.000 0.429 323 T N -1.622 112.890 114.554 -0.071 0.000 2.951 323 T HA 0.213 4.566 4.350 0.004 0.000 0.268 323 T C 1.856 176.527 174.700 -0.049 0.000 1.073 323 T CA 1.292 63.353 62.100 -0.064 0.000 1.134 323 T CB 0.062 68.889 68.868 -0.069 0.000 0.884 323 T HN 0.642 nan 8.240 nan 0.000 0.479 324 G N 0.841 109.617 108.800 -0.040 0.000 2.179 324 G HA2 -0.201 3.762 3.960 0.004 0.000 0.220 324 G HA3 -0.201 3.762 3.960 0.004 0.000 0.220 324 G C 0.324 175.210 174.900 -0.024 0.000 0.990 324 G CA 0.164 45.246 45.100 -0.030 0.000 0.646 324 G HN 0.663 nan 8.290 nan 0.000 0.517 325 S N -0.073 115.611 115.700 -0.027 0.000 2.442 325 S HA 0.603 5.075 4.470 0.004 0.000 0.297 325 S C 1.504 176.100 174.600 -0.007 0.000 1.131 325 S CA 0.011 58.200 58.200 -0.019 0.000 1.092 325 S CB 1.158 64.343 63.200 -0.026 0.000 0.998 325 S HN 0.270 nan 8.310 nan 0.000 0.478 326 K N 3.647 124.047 120.400 0.001 0.000 2.103 326 K HA -0.127 4.195 4.320 0.004 0.000 0.207 326 K C 2.080 178.692 176.600 0.021 0.000 1.048 326 K CA 2.223 58.518 56.287 0.012 0.000 0.930 326 K CB -0.256 32.252 32.500 0.013 0.000 0.716 326 K HN 0.862 nan 8.250 nan 0.000 0.444 327 M N -0.296 119.313 119.600 0.015 0.000 2.254 327 M HA -0.067 4.416 4.480 0.004 0.000 0.265 327 M C 0.739 177.052 176.300 0.023 0.000 1.066 327 M CA 1.754 57.068 55.300 0.023 0.000 1.123 327 M CB -0.119 32.492 32.600 0.018 0.000 1.388 327 M HN -0.141 nan 8.290 nan 0.000 0.425 328 D N 1.257 121.659 120.400 0.003 0.000 2.178 328 D HA -0.128 4.514 4.640 0.004 0.000 0.201 328 D C 2.105 178.421 176.300 0.026 0.000 0.980 328 D CA 1.180 55.174 54.000 -0.010 0.000 0.842 328 D CB -0.194 40.581 40.800 -0.042 0.000 0.948 328 D HN 0.521 nan 8.370 nan 0.000 0.472 329 E N 0.292 120.517 120.200 0.041 0.000 2.072 329 E HA -0.056 4.297 4.350 0.004 0.000 0.190 329 E C 2.442 179.121 176.600 0.131 0.000 0.982 329 E CA 0.249 56.703 56.400 0.090 0.000 0.803 329 E CB -0.110 29.627 29.700 0.061 0.000 0.755 329 E HN 0.147 nan 8.360 nan 0.000 0.453 330 V N 1.684 121.651 119.914 0.088 0.000 2.407 330 V HA -0.221 3.902 4.120 0.004 0.000 0.248 330 V C 2.408 178.569 176.094 0.112 0.000 1.055 330 V CA 1.216 63.566 62.300 0.084 0.000 1.049 330 V CB -0.456 31.403 31.823 0.060 0.000 0.662 330 V HN 0.180 nan 8.190 nan 0.000 0.455 331 I N -0.950 119.694 120.570 0.123 0.000 2.226 331 I HA -0.291 3.882 4.170 0.004 0.000 0.245 331 I C 2.432 178.701 176.117 0.253 0.000 1.100 331 I CA 1.980 63.384 61.300 0.173 0.000 1.374 331 I CB -0.441 37.605 38.000 0.078 0.000 1.057 331 I HN 0.360 nan 8.210 nan 0.000 0.413 332 Y N 2.017 122.351 120.300 0.056 0.000 2.181 332 Y HA -0.251 4.301 4.550 0.004 0.000 0.288 332 Y C 2.490 178.456 175.900 0.109 0.000 1.146 332 Y CA 1.516 59.647 58.100 0.052 0.000 1.164 332 Y CB -0.246 38.212 38.460 -0.002 0.000 0.982 332 Y HN 0.156 nan 8.280 nan 0.000 0.515 333 E N 0.219 120.409 120.200 -0.016 0.000 2.085 333 E HA -0.211 4.141 4.350 0.004 0.000 0.194 333 E C 1.950 178.498 176.600 -0.087 0.000 0.994 333 E CA 1.497 57.836 56.400 -0.102 0.000 0.801 333 E CB -0.208 29.492 29.700 0.000 0.000 0.743 333 E HN 0.629 nan 8.360 nan 0.000 0.453 334 E N -0.303 119.900 120.200 0.004 0.000 2.208 334 E HA -0.076 4.277 4.350 0.004 0.000 0.193 334 E C 1.605 178.120 176.600 -0.142 0.000 0.988 334 E CA 0.470 56.843 56.400 -0.046 0.000 0.828 334 E CB -0.141 29.550 29.700 -0.015 0.000 0.763 334 E HN 0.293 nan 8.360 nan 0.000 0.478 335 F N 1.008 120.881 119.950 -0.128 0.000 2.765 335 F HA 0.105 4.635 4.527 0.004 0.000 0.302 335 F C 0.906 176.614 175.800 -0.153 0.000 1.111 335 F CA 0.028 57.954 58.000 -0.124 0.000 1.359 335 F CB 0.410 39.308 39.000 -0.169 0.000 1.097 335 F HN -0.375 nan 8.300 nan 0.000 0.577 336 K N 0.504 120.824 120.400 -0.133 0.000 2.416 336 K HA 0.273 4.595 4.320 0.004 0.000 0.283 336 K C 1.143 177.718 176.600 -0.041 0.000 1.037 336 K CA 0.827 57.014 56.287 -0.166 0.000 0.995 336 K CB 0.477 32.820 32.500 -0.262 0.000 0.938 336 K HN 0.349 nan 8.250 nan 0.000 0.475 337 G N 1.840 110.654 108.800 0.023 0.000 2.284 337 G HA2 -0.365 3.597 3.960 0.004 0.000 0.247 337 G HA3 -0.365 3.597 3.960 0.004 0.000 0.247 337 G C 1.018 175.963 174.900 0.075 0.000 1.012 337 G CA 0.693 45.821 45.100 0.046 0.000 0.618 337 G HN 0.671 nan 8.290 nan 0.000 0.521 338 T N -0.537 114.079 114.554 0.105 0.000 3.051 338 T HA 0.410 4.762 4.350 0.004 0.000 0.269 338 T C 1.415 176.240 174.700 0.208 0.000 1.127 338 T CA 1.533 63.721 62.100 0.147 0.000 1.107 338 T CB 0.166 69.133 68.868 0.166 0.000 0.898 338 T HN 1.522 nan 8.240 nan 0.000 0.517 339 G N 1.299 110.250 108.800 0.253 0.000 2.461 339 G HA2 0.475 4.438 3.960 0.004 0.000 0.329 339 G HA3 0.475 4.438 3.960 0.004 0.000 0.329 339 G C 0.099 175.061 174.900 0.104 0.000 1.170 339 G CA -0.944 44.270 45.100 0.191 0.000 0.935 339 G HN 0.394 nan 8.290 nan 0.000 0.492 340 N N -1.078 117.662 118.700 0.066 0.000 2.203 340 N HA 0.209 4.951 4.740 0.004 0.000 0.207 340 N C 0.154 175.733 175.510 0.116 0.000 1.130 340 N CA -0.111 53.010 53.050 0.117 0.000 0.861 340 N CB 0.839 39.465 38.487 0.232 0.000 1.005 340 N HN 0.388 nan 8.380 nan 0.000 0.507 341 M N 0.349 120.009 119.600 0.100 0.000 2.365 341 M HA 0.314 4.797 4.480 0.004 0.000 0.287 341 M C -2.070 174.290 176.300 0.100 0.000 1.154 341 M CA -0.185 55.166 55.300 0.086 0.000 0.941 341 M CB 2.506 35.148 32.600 0.069 0.000 1.704 341 M HN 0.015 nan 8.290 nan 0.000 0.479 342 E N 2.815 123.070 120.200 0.092 0.000 2.256 342 E HA 0.665 5.018 4.350 0.004 0.000 0.267 342 E C -1.663 174.985 176.600 0.080 0.000 0.892 342 E CA -0.979 55.483 56.400 0.103 0.000 0.775 342 E CB 3.156 33.006 29.700 0.250 0.000 1.207 342 E HN 0.504 nan 8.360 nan 0.000 0.420 343 L N 2.839 124.070 121.223 0.012 0.000 2.563 343 L HA 0.271 4.613 4.340 0.004 0.000 0.259 343 L C -1.737 175.122 176.870 -0.019 0.000 1.034 343 L CA -0.263 54.600 54.840 0.037 0.000 0.899 343 L CB 0.474 42.544 42.059 0.018 0.000 1.159 343 L HN 0.517 nan 8.230 nan 0.000 0.456 344 H N 3.937 123.010 119.070 0.005 0.000 2.525 344 H HA 0.682 5.241 4.556 0.005 0.000 0.339 344 H C -0.470 174.854 175.328 -0.007 0.000 1.109 344 H CA -0.084 55.964 56.048 -0.000 0.000 1.352 344 H CB 1.082 30.846 29.762 0.004 0.000 1.461 344 H HN 0.466 nan 8.280 nan 0.000 0.533 345 L N 1.019 122.289 121.223 0.078 0.000 2.333 345 L HA 0.528 4.871 4.340 0.004 0.000 0.269 345 L C 0.178 177.064 176.870 0.028 0.000 1.010 345 L CA -0.846 54.019 54.840 0.041 0.000 0.818 345 L CB 1.986 44.051 42.059 0.011 0.000 1.306 345 L HN 0.486 nan 8.230 nan 0.000 0.430 346 S N -0.002 115.704 115.700 0.009 0.000 2.513 346 S HA 0.383 4.856 4.470 0.004 0.000 0.299 346 S C 0.497 175.080 174.600 -0.030 0.000 1.087 346 S CA -0.653 57.542 58.200 -0.009 0.000 1.012 346 S CB 2.007 65.202 63.200 -0.007 0.000 1.044 346 S HN 0.701 nan 8.310 nan 0.000 0.485 347 R N 2.583 123.062 120.500 -0.034 0.000 2.189 347 R HA 0.098 4.440 4.340 0.004 0.000 0.218 347 R C 1.792 178.059 176.300 -0.054 0.000 1.074 347 R CA 1.276 57.349 56.100 -0.044 0.000 0.991 347 R CB -0.096 30.182 30.300 -0.037 0.000 0.883 347 R HN 0.636 nan 8.270 nan 0.000 0.457 348 K N 0.318 120.691 120.400 -0.046 0.000 2.044 348 K HA -0.161 4.161 4.320 0.004 0.000 0.210 348 K C 1.846 178.404 176.600 -0.070 0.000 1.049 348 K CA 1.666 57.925 56.287 -0.048 0.000 0.927 348 K CB -0.139 32.340 32.500 -0.035 0.000 0.713 348 K HN 0.222 nan 8.250 nan 0.000 0.443 349 I N 0.487 121.009 120.570 -0.079 0.000 2.394 349 I HA -0.151 4.022 4.170 0.004 0.000 0.251 349 I C 2.355 178.344 176.117 -0.213 0.000 1.136 349 I CA 1.119 62.349 61.300 -0.117 0.000 1.425 349 I CB -1.420 36.526 38.000 -0.090 0.000 1.079 349 I HN 0.043 nan 8.210 nan 0.000 0.425 350 A N 0.638 123.341 122.820 -0.194 0.000 2.066 350 A HA -0.090 4.232 4.320 0.004 0.000 0.218 350 A C 2.190 179.663 177.584 -0.186 0.000 1.157 350 A CA 0.747 52.632 52.037 -0.252 0.000 0.670 350 A CB -0.258 18.663 19.000 -0.132 0.000 0.804 350 A HN 0.328 nan 8.150 nan 0.000 0.453 351 E N 0.671 120.798 120.200 -0.122 0.000 2.007 351 E HA -0.150 4.203 4.350 0.004 0.000 0.194 351 E C 1.180 177.729 176.600 -0.084 0.000 0.999 351 E CA 1.040 57.392 56.400 -0.081 0.000 0.811 351 E CB -0.366 29.300 29.700 -0.057 0.000 0.762 351 E HN 0.516 nan 8.360 nan 0.000 0.450 352 K N 0.848 121.191 120.400 -0.095 0.000 2.632 352 K HA -0.004 4.319 4.320 0.004 0.000 0.196 352 K C -0.240 176.299 176.600 -0.102 0.000 1.023 352 K CA -0.064 56.176 56.287 -0.078 0.000 1.098 352 K CB 0.087 32.549 32.500 -0.063 0.000 0.862 352 K HN -0.012 nan 8.250 nan 0.000 0.504 353 R N -0.811 119.594 120.500 -0.159 0.000 3.525 353 R HA -0.148 4.194 4.340 0.004 0.000 0.276 353 R C -0.798 175.299 176.300 -0.340 0.000 1.116 353 R CA 0.381 56.369 56.100 -0.188 0.000 0.745 353 R CB -2.963 27.357 30.300 0.033 0.000 1.185 353 R HN -0.007 nan 8.270 nan 0.000 0.454 354 V N 1.965 121.591 119.914 -0.480 0.000 2.461 354 V HA 0.396 4.519 4.120 0.004 0.000 0.275 354 V C 0.866 176.552 176.094 -0.680 0.000 1.047 354 V CA -0.110 61.970 62.300 -0.366 0.000 0.955 354 V CB 0.809 32.516 31.823 -0.193 0.000 0.988 354 V HN 0.045 nan 8.190 nan 0.000 0.471 355 F N 4.677 124.633 119.950 0.010 0.000 2.457 355 F HA 0.621 5.151 4.527 0.004 0.000 0.330 355 F C -1.712 174.098 175.800 0.017 0.000 1.069 355 F CA -2.374 55.633 58.000 0.011 0.000 1.009 355 F CB 0.389 39.392 39.000 0.005 0.000 1.276 355 F HN 0.342 nan 8.300 nan 0.000 0.492 356 P HA -0.269 nan 4.420 nan 0.000 0.271 356 P C -0.234 177.103 177.300 0.062 0.000 1.138 356 P CA 0.971 64.174 63.100 0.172 0.000 0.751 356 P CB 0.068 31.842 31.700 0.123 0.000 0.723 357 A N 4.761 127.606 122.820 0.042 0.000 1.872 357 A HA -0.046 4.277 4.320 0.004 0.000 0.214 357 A C 1.124 178.723 177.584 0.024 0.000 1.187 357 A CA 0.595 52.622 52.037 -0.017 0.000 0.614 357 A CB -0.742 18.248 19.000 -0.017 0.000 0.826 357 A HN 0.682 nan 8.150 nan 0.000 0.442 358 I N 1.219 121.822 120.570 0.056 0.000 2.760 358 I HA -0.236 3.937 4.170 0.004 0.000 0.143 358 I C -0.443 175.725 176.117 0.084 0.000 0.888 358 I CA 0.558 61.904 61.300 0.078 0.000 2.757 358 I CB -0.232 37.829 38.000 0.100 0.000 0.578 358 I HN 0.291 nan 8.210 nan 0.000 0.352 359 D N 6.579 127.026 120.400 0.078 0.000 2.494 359 D HA 0.086 4.729 4.640 0.004 0.000 0.217 359 D C 0.641 176.978 176.300 0.061 0.000 1.153 359 D CA -0.241 53.794 54.000 0.059 0.000 0.954 359 D CB 0.211 41.026 40.800 0.026 0.000 1.034 359 D HN 0.416 nan 8.370 nan 0.000 0.518 360 Y N 3.201 123.489 120.300 -0.020 0.000 2.193 360 Y HA -0.272 4.280 4.550 0.005 0.000 0.285 360 Y C 1.493 177.352 175.900 -0.069 0.000 1.166 360 Y CA 1.601 59.684 58.100 -0.028 0.000 1.181 360 Y CB 0.146 38.599 38.460 -0.011 0.000 0.976 360 Y HN 0.355 nan 8.280 nan 0.000 0.520 361 N N -0.315 118.422 118.700 0.062 0.000 2.515 361 N HA -0.048 4.695 4.740 0.004 0.000 0.185 361 N C 1.483 176.902 175.510 -0.152 0.000 1.109 361 N CA 0.813 53.819 53.050 -0.074 0.000 0.903 361 N CB -0.081 38.309 38.487 -0.161 0.000 0.969 361 N HN 0.414 nan 8.380 nan 0.000 0.450 362 R N -0.664 119.734 120.500 -0.171 0.000 2.369 362 R HA 0.280 4.623 4.340 0.004 0.000 0.210 362 R C 0.384 176.544 176.300 -0.233 0.000 0.881 362 R CA 0.021 55.940 56.100 -0.302 0.000 1.031 362 R CB 0.540 30.550 30.300 -0.484 0.000 1.184 362 R HN -0.063 nan 8.270 nan 0.000 0.581 363 S N -0.692 114.950 115.700 -0.097 0.000 2.640 363 S HA 0.662 5.135 4.470 0.004 0.000 0.262 363 S C 0.073 174.605 174.600 -0.113 0.000 1.232 363 S CA 0.211 58.409 58.200 -0.003 0.000 0.988 363 S CB 1.346 64.516 63.200 -0.050 0.000 1.034 363 S HN 0.511 nan 8.310 nan 0.000 0.569 364 G N -0.316 108.427 108.800 -0.096 0.000 2.375 364 G HA2 0.275 4.238 3.960 0.004 0.000 0.663 364 G HA3 0.275 4.238 3.960 0.004 0.000 0.663 364 G C -0.680 174.193 174.900 -0.046 0.000 1.391 364 G CA -0.315 44.706 45.100 -0.132 0.000 0.949 364 G HN 0.797 nan 8.290 nan 0.000 0.646 365 T N -0.900 113.622 114.554 -0.053 0.000 2.950 365 T HA 0.748 5.100 4.350 0.004 0.000 0.288 365 T C 0.535 175.238 174.700 0.005 0.000 1.035 365 T CA -0.299 61.800 62.100 -0.002 0.000 1.028 365 T CB 1.411 70.281 68.868 0.004 0.000 1.109 365 T HN 0.928 nan 8.240 nan 0.000 0.514 366 R N 1.482 122.004 120.500 0.037 0.000 2.457 366 R HA 0.378 4.721 4.340 0.004 0.000 0.284 366 R C -0.155 176.148 176.300 0.006 0.000 1.024 366 R CA -0.429 55.692 56.100 0.035 0.000 1.025 366 R CB 0.331 30.664 30.300 0.054 0.000 1.063 366 R HN 0.677 nan 8.270 nan 0.000 0.493 367 K N 2.363 122.768 120.400 0.008 0.000 3.257 367 K HA -0.219 4.104 4.320 0.004 0.000 0.270 367 K C 0.002 176.594 176.600 -0.013 0.000 0.984 367 K CA 1.337 57.616 56.287 -0.013 0.000 0.739 367 K CB -1.143 31.310 32.500 -0.078 0.000 1.351 367 K HN 0.835 nan 8.250 nan 0.000 0.463 368 E N 0.605 120.816 120.200 0.018 0.000 2.209 368 E HA -0.235 4.117 4.350 0.004 0.000 0.196 368 E C 1.831 178.446 176.600 0.026 0.000 0.993 368 E CA 1.518 57.924 56.400 0.010 0.000 0.819 368 E CB -0.012 29.686 29.700 -0.003 0.000 0.745 368 E HN 0.705 nan 8.360 nan 0.000 0.477 369 E N 1.174 121.404 120.200 0.051 0.000 2.097 369 E HA -0.244 4.109 4.350 0.004 0.000 0.196 369 E C 1.876 178.488 176.600 0.020 0.000 1.000 369 E CA 1.247 57.678 56.400 0.051 0.000 0.804 369 E CB -0.371 29.359 29.700 0.051 0.000 0.740 369 E HN 0.259 nan 8.360 nan 0.000 0.454 370 L N 0.258 121.479 121.223 -0.004 0.000 2.395 370 L HA -0.025 4.318 4.340 0.004 0.000 0.218 370 L C 1.565 178.428 176.870 -0.010 0.000 1.130 370 L CA 0.717 55.548 54.840 -0.016 0.000 0.826 370 L CB -0.034 41.999 42.059 -0.043 0.000 0.941 370 L HN 0.128 nan 8.230 nan 0.000 0.451 371 L N -2.214 119.004 121.223 -0.008 0.000 2.928 371 L HA 0.398 4.741 4.340 0.004 0.000 0.246 371 L C -0.152 176.724 176.870 0.011 0.000 1.239 371 L CA 0.200 55.040 54.840 -0.001 0.000 1.035 371 L CB -0.276 41.780 42.059 -0.005 0.000 1.360 371 L HN -0.148 nan 8.230 nan 0.000 0.529 372 T N -0.585 113.980 114.554 0.017 0.000 3.393 372 T HA 0.280 4.633 4.350 0.004 0.000 0.359 372 T C -0.192 174.526 174.700 0.031 0.000 1.380 372 T CA -0.749 61.366 62.100 0.025 0.000 1.132 372 T CB 1.617 70.498 68.868 0.022 0.000 1.284 372 T HN 0.231 nan 8.240 nan 0.000 0.477 373 T N 1.208 115.782 114.554 0.033 0.000 2.916 373 T HA 0.168 4.521 4.350 0.004 0.000 0.303 373 T C 1.744 176.465 174.700 0.036 0.000 1.025 373 T CA -0.387 61.734 62.100 0.035 0.000 1.142 373 T CB 0.916 69.808 68.868 0.040 0.000 0.947 373 T HN 0.774 nan 8.240 nan 0.000 0.544 374 Q N 1.692 121.513 119.800 0.035 0.000 2.156 374 Q HA -0.316 4.027 4.340 0.004 0.000 0.211 374 Q C 1.575 177.592 176.000 0.029 0.000 0.995 374 Q CA 2.060 57.885 55.803 0.037 0.000 0.877 374 Q CB -0.510 28.244 28.738 0.027 0.000 0.920 374 Q HN 0.776 nan 8.270 nan 0.000 0.416 375 E N 1.233 121.449 120.200 0.026 0.000 2.070 375 E HA -0.228 4.125 4.350 0.004 0.000 0.197 375 E C 1.853 178.430 176.600 -0.038 0.000 1.004 375 E CA 1.758 58.167 56.400 0.015 0.000 0.805 375 E CB -0.152 29.579 29.700 0.052 0.000 0.744 375 E HN 0.612 nan 8.360 nan 0.000 0.451 376 E N -0.189 120.000 120.200 -0.017 0.000 2.107 376 E HA -0.170 4.183 4.350 0.004 0.000 0.191 376 E C 2.046 178.619 176.600 -0.046 0.000 0.982 376 E CA 0.532 56.903 56.400 -0.049 0.000 0.809 376 E CB -0.055 29.645 29.700 -0.000 0.000 0.756 376 E HN 0.172 nan 8.360 nan 0.000 0.459 377 L N 1.317 122.555 121.223 0.024 0.000 1.989 377 L HA -0.257 4.086 4.340 0.004 0.000 0.211 377 L C 2.291 179.297 176.870 0.227 0.000 1.071 377 L CA 2.031 56.944 54.840 0.121 0.000 0.749 377 L CB -0.342 41.821 42.059 0.173 0.000 0.890 377 L HN 0.136 nan 8.230 nan 0.000 0.431 378 Q N -0.650 119.231 119.800 0.135 0.000 2.084 378 Q HA -0.231 4.112 4.340 0.004 0.000 0.202 378 Q C 2.209 178.219 176.000 0.016 0.000 0.978 378 Q CA 1.578 57.454 55.803 0.120 0.000 0.844 378 Q CB -0.508 28.239 28.738 0.015 0.000 0.898 378 Q HN 0.336 nan 8.270 nan 0.000 0.426 379 K N 1.293 121.560 120.400 -0.221 0.000 2.044 379 K HA -0.176 4.147 4.320 0.004 0.000 0.210 379 K C 1.907 178.396 176.600 -0.185 0.000 1.049 379 K CA 1.791 57.784 56.287 -0.490 0.000 0.927 379 K CB -0.205 31.768 32.500 -0.878 0.000 0.713 379 K HN 0.318 nan 8.250 nan 0.000 0.443 380 M N -1.525 118.017 119.600 -0.095 0.000 2.229 380 M HA -0.154 4.328 4.480 0.004 0.000 0.264 380 M C 1.988 178.272 176.300 -0.027 0.000 1.063 380 M CA 1.466 56.734 55.300 -0.054 0.000 1.114 380 M CB -0.394 32.140 32.600 -0.110 0.000 1.387 380 M HN 0.198 nan 8.290 nan 0.000 0.420 381 W N 0.662 121.959 121.300 -0.006 0.000 2.402 381 W HA -0.061 4.602 4.660 0.004 0.000 0.286 381 W C 1.969 178.508 176.519 0.033 0.000 1.221 381 W CA 0.643 58.000 57.345 0.021 0.000 1.257 381 W CB -0.130 29.329 29.460 -0.002 0.000 1.120 381 W HN 0.118 nan 8.180 nan 0.000 0.551 382 I N -0.643 120.062 120.570 0.226 0.000 2.277 382 I HA -0.270 3.902 4.170 0.004 0.000 0.243 382 I C 2.321 178.520 176.117 0.136 0.000 1.094 382 I CA 0.936 62.331 61.300 0.157 0.000 1.393 382 I CB -0.843 37.224 38.000 0.113 0.000 1.078 382 I HN -0.091 nan 8.210 nan 0.000 0.417 383 L N 0.836 122.123 121.223 0.107 0.000 2.043 383 L HA -0.268 4.075 4.340 0.004 0.000 0.212 383 L C 2.813 179.737 176.870 0.089 0.000 1.075 383 L CA 1.575 56.468 54.840 0.088 0.000 0.752 383 L CB -0.238 41.859 42.059 0.063 0.000 0.891 383 L HN 0.170 nan 8.230 nan 0.000 0.432 384 R N -0.272 120.328 120.500 0.167 0.000 2.092 384 R HA -0.165 4.178 4.340 0.004 0.000 0.231 384 R C 2.250 178.685 176.300 0.225 0.000 1.119 384 R CA 1.345 57.596 56.100 0.252 0.000 0.970 384 R CB 0.002 30.393 30.300 0.151 0.000 0.864 384 R HN 0.275 nan 8.270 nan 0.000 0.440 385 K N 0.229 120.752 120.400 0.204 0.000 2.148 385 K HA -0.092 4.231 4.320 0.004 0.000 0.204 385 K C 2.000 178.665 176.600 0.108 0.000 1.050 385 K CA 1.581 57.968 56.287 0.168 0.000 0.942 385 K CB -0.072 32.516 32.500 0.146 0.000 0.724 385 K HN 0.398 nan 8.250 nan 0.000 0.446 386 I N -2.444 118.176 120.570 0.084 0.000 2.703 386 I HA -0.045 4.127 4.170 0.004 0.000 0.259 386 I C 1.780 177.872 176.117 -0.041 0.000 1.151 386 I CA 1.027 62.339 61.300 0.021 0.000 1.470 386 I CB -0.050 37.973 38.000 0.040 0.000 1.112 386 I HN -0.050 nan 8.210 nan 0.000 0.437 387 I N 1.115 121.676 120.570 -0.015 0.000 2.876 387 I HA -0.159 4.013 4.170 0.004 0.000 0.264 387 I C 2.588 178.717 176.117 0.021 0.000 1.204 387 I CA 0.525 61.779 61.300 -0.075 0.000 1.485 387 I CB -0.739 37.135 38.000 -0.210 0.000 1.103 387 I HN 0.418 nan 8.210 nan 0.000 0.446 388 H N 2.952 122.027 119.070 0.008 0.000 2.265 388 H HA -0.165 4.394 4.556 0.004 0.000 0.293 388 H C -0.712 174.616 175.328 0.001 0.000 1.089 388 H CA 2.232 58.301 56.048 0.035 0.000 1.244 388 H CB -1.339 28.456 29.762 0.054 0.000 1.355 388 H HN 0.161 nan 8.280 nan 0.000 0.485 389 P HA -0.037 nan 4.420 nan 0.000 0.226 389 P C 0.521 177.845 177.300 0.040 0.000 1.153 389 P CA 0.678 63.883 63.100 0.173 0.000 0.777 389 P CB -0.160 31.579 31.700 0.065 0.000 0.794 390 M N 0.093 119.682 119.600 -0.019 0.000 2.239 390 M HA 0.200 4.683 4.480 0.004 0.000 0.348 390 M C 1.148 177.426 176.300 -0.037 0.000 1.239 390 M CA -0.049 55.212 55.300 -0.065 0.000 1.114 390 M CB 0.228 32.749 32.600 -0.132 0.000 1.641 390 M HN -0.077 nan 8.290 nan 0.000 0.453 391 G N 1.949 110.730 108.800 -0.032 0.000 2.636 391 G HA2 0.047 4.009 3.960 0.004 0.000 0.246 391 G HA3 0.047 4.009 3.960 0.004 0.000 0.246 391 G C 0.514 175.403 174.900 -0.018 0.000 1.216 391 G CA -0.440 44.646 45.100 -0.023 0.000 0.854 391 G HN 0.926 nan 8.290 nan 0.000 0.572 392 E N 0.054 120.245 120.200 -0.016 0.000 2.086 392 E HA -0.244 4.109 4.350 0.004 0.000 0.205 392 E C 2.435 179.033 176.600 -0.003 0.000 1.027 392 E CA 1.648 58.044 56.400 -0.008 0.000 0.830 392 E CB -0.169 29.523 29.700 -0.013 0.000 0.751 392 E HN 0.624 nan 8.360 nan 0.000 0.456 393 I N 1.294 121.857 120.570 -0.011 0.000 2.252 393 I HA -0.246 3.926 4.170 0.004 0.000 0.245 393 I C 1.983 178.102 176.117 0.003 0.000 1.102 393 I CA 0.946 62.239 61.300 -0.012 0.000 1.385 393 I CB -0.371 37.619 38.000 -0.017 0.000 1.064 393 I HN 0.003 nan 8.210 nan 0.000 0.414 394 D N 1.602 122.004 120.400 0.003 0.000 2.078 394 D HA -0.168 4.475 4.640 0.004 0.000 0.193 394 D C 2.362 178.690 176.300 0.048 0.000 0.990 394 D CA 1.785 55.794 54.000 0.015 0.000 0.827 394 D CB -0.384 40.404 40.800 -0.021 0.000 0.975 394 D HN 0.343 nan 8.370 nan 0.000 0.451 395 A N 1.256 124.087 122.820 0.019 0.000 1.927 395 A HA -0.247 4.076 4.320 0.004 0.000 0.220 395 A C 2.182 179.817 177.584 0.084 0.000 1.185 395 A CA 1.915 53.973 52.037 0.034 0.000 0.639 395 A CB -0.452 18.552 19.000 0.006 0.000 0.820 395 A HN 0.107 nan 8.150 nan 0.000 0.451 396 M N -0.823 118.814 119.600 0.062 0.000 2.064 396 M HA -0.073 4.410 4.480 0.004 0.000 0.260 396 M C 1.980 178.315 176.300 0.058 0.000 1.073 396 M CA 1.561 56.894 55.300 0.056 0.000 1.124 396 M CB -1.615 31.006 32.600 0.035 0.000 1.326 396 M HN 0.534 nan 8.290 nan 0.000 0.410 397 E N -0.937 119.297 120.200 0.057 0.000 2.209 397 E HA -0.237 4.116 4.350 0.004 0.000 0.196 397 E C 1.792 178.441 176.600 0.082 0.000 0.993 397 E CA 1.021 57.454 56.400 0.054 0.000 0.819 397 E CB -0.270 29.457 29.700 0.046 0.000 0.745 397 E HN 0.385 nan 8.360 nan 0.000 0.477 398 F N 0.731 120.663 119.950 -0.031 0.000 2.259 398 F HA -0.082 4.448 4.527 0.004 0.000 0.298 398 F C 1.843 177.617 175.800 -0.043 0.000 1.088 398 F CA 0.888 58.866 58.000 -0.036 0.000 1.358 398 F CB 0.036 39.008 39.000 -0.048 0.000 1.040 398 F HN -0.062 nan 8.300 nan 0.000 0.505 399 L N -0.244 120.939 121.223 -0.066 0.000 2.084 399 L HA -0.100 4.243 4.340 0.004 0.000 0.202 399 L C 2.273 179.066 176.870 -0.128 0.000 1.074 399 L CA 1.237 55.986 54.840 -0.152 0.000 0.757 399 L CB -0.384 41.635 42.059 -0.067 0.000 0.918 399 L HN 0.090 nan 8.230 nan 0.000 0.444 400 I N -0.024 120.515 120.570 -0.052 0.000 2.335 400 I HA -0.330 3.843 4.170 0.004 0.000 0.251 400 I C 2.136 178.218 176.117 -0.059 0.000 1.129 400 I CA 1.297 62.580 61.300 -0.028 0.000 1.402 400 I CB -0.691 37.318 38.000 0.014 0.000 1.069 400 I HN 0.359 nan 8.210 nan 0.000 0.424 401 N N 1.348 119.989 118.700 -0.098 0.000 2.043 401 N HA -0.184 4.559 4.740 0.004 0.000 0.193 401 N C 1.795 177.214 175.510 -0.152 0.000 1.037 401 N CA 1.535 54.514 53.050 -0.117 0.000 0.851 401 N CB 0.035 38.437 38.487 -0.141 0.000 1.027 401 N HN 0.133 nan 8.380 nan 0.000 0.422 402 K N 0.251 120.501 120.400 -0.250 0.000 2.167 402 K HA 0.041 4.364 4.320 0.004 0.000 0.203 402 K C 2.096 178.625 176.600 -0.118 0.000 1.052 402 K CA 0.387 56.541 56.287 -0.221 0.000 0.956 402 K CB -0.401 31.891 32.500 -0.347 0.000 0.735 402 K HN 0.314 nan 8.250 nan 0.000 0.451 403 L N 0.723 121.887 121.223 -0.099 0.000 2.056 403 L HA -0.119 4.224 4.340 0.004 0.000 0.207 403 L C 2.497 179.349 176.870 -0.030 0.000 1.078 403 L CA 1.109 55.922 54.840 -0.045 0.000 0.749 403 L CB -0.648 41.394 42.059 -0.027 0.000 0.901 403 L HN 0.086 nan 8.230 nan 0.000 0.433 404 A N -0.122 122.677 122.820 -0.035 0.000 2.032 404 A HA -0.249 4.074 4.320 0.004 0.000 0.221 404 A C 2.164 179.735 177.584 -0.021 0.000 1.165 404 A CA 1.858 53.881 52.037 -0.023 0.000 0.645 404 A CB -0.534 18.453 19.000 -0.021 0.000 0.807 404 A HN 0.445 nan 8.150 nan 0.000 0.453 405 M N -0.271 119.313 119.600 -0.026 0.000 2.619 405 M HA 0.036 4.518 4.480 0.004 0.000 0.251 405 M C 0.682 176.974 176.300 -0.013 0.000 1.106 405 M CA 1.110 56.398 55.300 -0.021 0.000 1.086 405 M CB -0.153 32.432 32.600 -0.025 0.000 1.465 405 M HN 0.619 nan 8.290 nan 0.000 0.506 406 T N -3.206 111.342 114.554 -0.009 0.000 2.598 406 T HA 0.492 4.845 4.350 0.004 0.000 0.289 406 T C -0.637 174.065 174.700 0.003 0.000 1.056 406 T CA -1.190 60.910 62.100 0.000 0.000 1.088 406 T CB 2.093 70.969 68.868 0.014 0.000 1.519 406 T HN -0.084 nan 8.240 nan 0.000 0.488 407 K N 0.252 120.660 120.400 0.013 0.000 2.280 407 K HA 0.538 4.861 4.320 0.004 0.000 0.234 407 K C 1.538 178.164 176.600 0.042 0.000 1.028 407 K CA -0.356 55.942 56.287 0.018 0.000 0.882 407 K CB 1.278 33.786 32.500 0.013 0.000 1.194 407 K HN 0.799 nan 8.250 nan 0.000 0.458 408 T N -0.667 113.914 114.554 0.046 0.000 2.665 408 T HA -0.204 4.148 4.350 0.004 0.000 0.268 408 T C 1.409 176.174 174.700 0.109 0.000 1.035 408 T CA 1.633 63.774 62.100 0.068 0.000 1.151 408 T CB -0.332 68.572 68.868 0.060 0.000 0.862 408 T HN 0.431 nan 8.240 nan 0.000 0.438 409 N N 1.852 120.617 118.700 0.109 0.000 2.166 409 N HA -0.089 4.654 4.740 0.004 0.000 0.186 409 N C 1.564 177.210 175.510 0.227 0.000 1.019 409 N CA 1.485 54.631 53.050 0.161 0.000 0.856 409 N CB -0.434 38.123 38.487 0.117 0.000 0.993 409 N HN 0.576 nan 8.380 nan 0.000 0.426 410 D N 0.407 120.897 120.400 0.150 0.000 2.234 410 D HA -0.114 4.528 4.640 0.004 0.000 0.205 410 D C 1.313 177.723 176.300 0.183 0.000 0.962 410 D CA 0.380 54.469 54.000 0.148 0.000 0.855 410 D CB -0.251 40.582 40.800 0.054 0.000 0.951 410 D HN 0.331 nan 8.370 nan 0.000 0.500 411 D N 0.327 120.819 120.400 0.153 0.000 2.220 411 D HA -0.220 4.423 4.640 0.004 0.000 0.198 411 D C 1.742 178.171 176.300 0.215 0.000 1.001 411 D CA 0.747 54.828 54.000 0.135 0.000 0.875 411 D CB -0.031 40.829 40.800 0.100 0.000 0.921 411 D HN 0.078 nan 8.370 nan 0.000 0.454 412 F N 0.645 120.653 119.950 0.096 0.000 2.037 412 F HA -0.046 4.484 4.527 0.005 0.000 0.291 412 F C 2.098 177.932 175.800 0.056 0.000 1.137 412 F CA 0.920 58.953 58.000 0.056 0.000 1.178 412 F CB -1.339 37.676 39.000 0.025 0.000 0.995 412 F HN -0.155 nan 8.300 nan 0.000 0.472 413 F N 1.182 120.969 119.950 -0.272 0.000 2.111 413 F HA -0.283 4.246 4.527 0.004 0.000 0.300 413 F C 2.553 178.226 175.800 -0.210 0.000 1.088 413 F CA 2.175 59.958 58.000 -0.362 0.000 1.243 413 F CB -0.792 38.104 39.000 -0.173 0.000 0.996 413 F HN 0.090 nan 8.300 nan 0.000 0.483 414 E N -0.468 119.791 120.200 0.098 0.000 2.051 414 E HA -0.185 4.167 4.350 0.004 0.000 0.192 414 E C 1.691 178.301 176.600 0.017 0.000 0.991 414 E CA 1.263 57.693 56.400 0.049 0.000 0.799 414 E CB -0.211 29.520 29.700 0.050 0.000 0.748 414 E HN 0.148 nan 8.360 nan 0.000 0.449 415 M N -0.219 119.401 119.600 0.033 0.000 2.530 415 M HA 0.143 4.626 4.480 0.004 0.000 0.231 415 M C 1.012 177.338 176.300 0.044 0.000 1.180 415 M CA 0.185 55.515 55.300 0.050 0.000 0.985 415 M CB 0.374 33.022 32.600 0.080 0.000 1.623 415 M HN 0.150 nan 8.290 nan 0.000 0.475 416 M N -0.230 119.320 119.600 -0.085 0.000 2.102 416 M HA 0.043 4.526 4.480 0.004 0.000 0.259 416 M C 0.479 176.740 176.300 -0.066 0.000 1.083 416 M CA 1.786 56.989 55.300 -0.162 0.000 1.141 416 M CB 0.065 32.350 32.600 -0.525 0.000 1.318 416 M HN 0.027 nan 8.290 nan 0.000 0.421 417 K N 0.000 120.358 120.400 -0.069 0.000 2.780 417 K HA 0.000 4.323 4.320 0.004 0.000 0.191 417 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 417 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543