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 2r9e_1_B DATA FIRST_RESID 5 DATA SEQUENCE EISKGLEDVN IKWTRLTTID GNKGILRYGG YSVEDIIASG AQDEEIQYLF DATA SEQUENCE LYGNLPTEQE LRKYKETVQK GYKIPDFVIN AIRQLPRESD AVAMQMAAVA DATA SEQUENCE AMAASETKFK WNKDTDRDVA AEMIGRMSAI TVNVYRHIMN MPAELPKPSD DATA SEQUENCE SYAESFLNAA FGRKATKEEI DAMNTALILY TDHEVPASTT AGLVAVSTLS DATA SEQUENCE DMYSGITAAL AALKGPLHGG AAEAAIAQFD EIKDPAMVEK WFNDNIINGK DATA SEQUENCE KRLMGFGHRV YKTYDPRAKI FKGIAEKLSS KKPEVHKVYE IATKLEDFGI DATA SEQUENCE KAFGSKGIYP NTDYFSGIVY MSIGFPLRNN IYTALFALSR VTGWQAHFIE DATA SEQUENCE YVEEQQRLIR PRAVYVGPAE RKYVPIAER 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.605 176.600 0.008 0.000 1.382 5 E CA 0.000 56.406 56.400 0.010 0.000 0.976 5 E CB 0.000 29.705 29.700 0.009 0.000 0.812 6 I N 2.038 122.612 120.570 0.006 0.000 2.325 6 I HA 0.184 4.353 4.170 -0.001 0.000 0.291 6 I C -0.353 175.766 176.117 0.003 0.000 1.019 6 I CA -0.046 61.257 61.300 0.004 0.000 1.302 6 I CB 1.426 39.427 38.000 0.001 0.000 1.401 6 I HN 0.153 nan 8.210 nan 0.000 0.485 7 S N 6.445 122.146 115.700 0.002 0.000 3.363 7 S HA 0.189 4.658 4.470 -0.001 0.000 0.267 7 S C 0.024 174.622 174.600 -0.003 0.000 1.288 7 S CA -0.722 57.479 58.200 0.001 0.000 0.948 7 S CB -0.455 62.745 63.200 0.001 0.000 1.397 7 S HN 0.440 nan 8.310 nan 0.000 0.493 8 K N 1.554 121.952 120.400 -0.003 0.000 2.412 8 K HA 0.271 4.590 4.320 -0.001 0.000 0.284 8 K C 1.273 177.867 176.600 -0.010 0.000 1.046 8 K CA 0.359 56.642 56.287 -0.006 0.000 0.999 8 K CB 0.196 32.694 32.500 -0.003 0.000 0.941 8 K HN 0.740 nan 8.250 nan 0.000 0.474 9 G N 3.084 111.874 108.800 -0.016 0.000 2.168 9 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.257 9 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.257 9 G C 0.469 175.354 174.900 -0.026 0.000 0.997 9 G CA 0.179 45.265 45.100 -0.024 0.000 0.708 9 G HN 0.762 nan 8.290 nan 0.000 0.520 10 L N -1.412 119.799 121.223 -0.020 0.000 3.976 10 L HA -0.207 4.133 4.340 -0.001 0.000 0.418 10 L C 0.929 177.792 176.870 -0.012 0.000 1.177 10 L CA 1.183 56.013 54.840 -0.017 0.000 0.968 10 L CB -1.402 40.642 42.059 -0.026 0.000 1.933 10 L HN 0.771 nan 8.230 nan 0.000 0.976 11 E N 1.274 121.469 120.200 -0.008 0.000 2.415 11 E HA -0.019 4.330 4.350 -0.001 0.000 0.263 11 E C 0.813 177.416 176.600 0.005 0.000 0.995 11 E CA 0.260 56.659 56.400 -0.002 0.000 0.915 11 E CB 0.409 30.112 29.700 0.004 0.000 0.951 11 E HN 0.252 nan 8.360 nan 0.000 0.449 12 D N 1.568 121.973 120.400 0.008 0.000 3.077 12 D HA -0.171 4.468 4.640 -0.001 0.000 0.217 12 D C -0.644 175.665 176.300 0.015 0.000 1.162 12 D CA 0.802 54.810 54.000 0.014 0.000 0.943 12 D CB -1.341 39.470 40.800 0.018 0.000 1.122 12 D HN 0.181 nan 8.370 nan 0.000 0.413 13 V N 1.515 121.434 119.914 0.010 0.000 2.461 13 V HA 0.147 4.266 4.120 -0.001 0.000 0.275 13 V C 0.738 176.842 176.094 0.017 0.000 1.047 13 V CA -0.564 61.743 62.300 0.012 0.000 0.955 13 V CB 1.411 33.236 31.823 0.005 0.000 0.988 13 V HN 0.055 nan 8.190 nan 0.000 0.471 14 N N 4.543 123.261 118.700 0.030 0.000 2.419 14 N HA 0.317 5.056 4.740 -0.001 0.000 0.264 14 N C 0.583 176.119 175.510 0.044 0.000 1.031 14 N CA -0.248 52.828 53.050 0.043 0.000 0.951 14 N CB 2.449 40.975 38.487 0.065 0.000 1.101 14 N HN 0.706 nan 8.380 nan 0.000 0.488 15 I N 1.421 122.011 120.570 0.034 0.000 3.645 15 I HA 0.034 4.203 4.170 -0.001 0.000 0.300 15 I C 0.341 176.500 176.117 0.069 0.000 1.260 15 I CA 0.549 61.866 61.300 0.028 0.000 1.365 15 I CB 0.222 38.207 38.000 -0.025 0.000 1.077 15 I HN 0.528 nan 8.210 nan 0.000 0.439 16 K N -0.392 120.048 120.400 0.066 0.000 2.617 16 K HA 0.206 4.526 4.320 -0.001 0.000 0.293 16 K C -1.507 175.133 176.600 0.067 0.000 1.034 16 K CA -0.958 55.341 56.287 0.019 0.000 0.884 16 K CB 0.654 33.171 32.500 0.029 0.000 1.541 16 K HN 0.092 nan 8.250 nan 0.000 0.409 17 W N 0.296 121.659 121.300 0.104 0.000 2.415 17 W HA 0.705 5.365 4.660 -0.001 0.000 0.355 17 W C -1.001 175.581 176.519 0.106 0.000 1.161 17 W CA -0.825 56.569 57.345 0.081 0.000 1.315 17 W CB 1.288 30.773 29.460 0.043 0.000 1.261 17 W HN 0.597 nan 8.180 nan 0.000 0.636 18 T N 0.635 115.491 114.554 0.502 0.000 2.923 18 T HA 0.363 4.712 4.350 -0.001 0.000 0.311 18 T C 0.229 175.145 174.700 0.359 0.000 1.183 18 T CA -0.637 61.688 62.100 0.375 0.000 1.020 18 T CB 1.678 70.709 68.868 0.273 0.000 1.165 18 T HN 0.532 nan 8.240 nan 0.000 0.482 19 R N 2.752 123.415 120.500 0.271 0.000 2.362 19 R HA 0.342 4.681 4.340 -0.001 0.000 0.227 19 R C 1.563 177.878 176.300 0.025 0.000 0.905 19 R CA 0.078 56.254 56.100 0.127 0.000 1.067 19 R CB 0.166 30.526 30.300 0.102 0.000 1.078 19 R HN 0.496 nan 8.270 nan 0.000 0.516 20 L N -0.366 120.866 121.223 0.013 0.000 2.168 20 L HA 0.117 4.456 4.340 -0.001 0.000 0.203 20 L C 0.304 177.180 176.870 0.010 0.000 1.078 20 L CA 0.910 55.690 54.840 -0.101 0.000 0.780 20 L CB 0.250 42.238 42.059 -0.118 0.000 0.939 20 L HN -0.045 nan 8.230 nan 0.000 0.451 21 T N -0.428 114.232 114.554 0.175 0.000 3.105 21 T HA 0.380 4.729 4.350 -0.001 0.000 0.321 21 T C -0.714 174.108 174.700 0.203 0.000 1.135 21 T CA -0.590 61.687 62.100 0.293 0.000 1.053 21 T CB 2.169 71.301 68.868 0.440 0.000 1.133 21 T HN -0.057 nan 8.240 nan 0.000 0.463 22 T N 2.262 116.919 114.554 0.170 0.000 2.863 22 T HA 0.805 5.155 4.350 -0.001 0.000 0.285 22 T C -0.399 174.353 174.700 0.086 0.000 1.009 22 T CA -0.756 61.407 62.100 0.104 0.000 0.989 22 T CB 1.161 70.074 68.868 0.075 0.000 1.004 22 T HN 0.483 nan 8.240 nan 0.000 0.455 23 I N 1.895 122.483 120.570 0.029 0.000 2.466 23 I HA 0.338 4.508 4.170 -0.001 0.000 0.289 23 I C -0.811 175.317 176.117 0.018 0.000 1.026 23 I CA -0.801 60.500 61.300 0.001 0.000 1.078 23 I CB 1.999 39.873 38.000 -0.209 0.000 1.249 23 I HN 0.567 nan 8.210 nan 0.000 0.429 24 D N 4.938 125.388 120.400 0.083 0.000 2.443 24 D HA 0.239 4.879 4.640 -0.001 0.000 0.221 24 D C 1.085 177.466 176.300 0.135 0.000 1.097 24 D CA -0.265 53.783 54.000 0.080 0.000 0.865 24 D CB 1.859 42.706 40.800 0.077 0.000 1.034 24 D HN 0.748 nan 8.370 nan 0.000 0.511 25 G N 3.686 112.527 108.800 0.068 0.000 2.471 25 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 25 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 25 G C 1.303 176.311 174.900 0.181 0.000 1.125 25 G CA 0.185 45.357 45.100 0.119 0.000 0.775 25 G HN 0.430 nan 8.290 nan 0.000 0.548 26 N N 0.383 119.152 118.700 0.115 0.000 2.368 26 N HA 0.017 4.757 4.740 -0.001 0.000 0.176 26 N C 1.696 177.244 175.510 0.065 0.000 1.021 26 N CA 0.730 53.833 53.050 0.088 0.000 0.888 26 N CB 0.003 38.530 38.487 0.067 0.000 0.995 26 N HN 0.185 nan 8.380 nan 0.000 0.437 27 K N -0.059 120.381 120.400 0.067 0.000 2.374 27 K HA 0.249 4.568 4.320 -0.001 0.000 0.196 27 K C 0.383 177.002 176.600 0.031 0.000 1.023 27 K CA 0.102 56.410 56.287 0.035 0.000 1.103 27 K CB 0.402 32.918 32.500 0.027 0.000 0.848 27 K HN 0.153 nan 8.250 nan 0.000 0.528 28 G N 1.835 110.696 108.800 0.101 0.000 2.333 28 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.296 28 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.296 28 G C -0.293 174.624 174.900 0.029 0.000 1.059 28 G CA -0.027 45.097 45.100 0.040 0.000 1.050 28 G HN 0.239 nan 8.290 nan 0.000 0.508 29 I N -0.174 120.485 120.570 0.148 0.000 2.465 29 I HA 0.619 4.788 4.170 -0.001 0.000 0.291 29 I C -0.290 175.922 176.117 0.158 0.000 1.014 29 I CA -1.207 60.147 61.300 0.090 0.000 1.093 29 I CB 1.896 39.930 38.000 0.057 0.000 1.267 29 I HN 0.143 nan 8.210 nan 0.000 0.431 30 L N 7.347 128.633 121.223 0.104 0.000 2.409 30 L HA 0.598 4.938 4.340 -0.001 0.000 0.272 30 L C -1.046 175.839 176.870 0.024 0.000 0.980 30 L CA -0.157 54.759 54.840 0.127 0.000 0.826 30 L CB 1.448 43.608 42.059 0.168 0.000 1.268 30 L HN 0.521 nan 8.230 nan 0.000 0.407 31 R N 4.492 125.037 120.500 0.075 0.000 2.686 31 R HA 0.447 4.786 4.340 -0.001 0.000 0.286 31 R C -1.572 174.877 176.300 0.249 0.000 0.969 31 R CA -0.618 55.524 56.100 0.070 0.000 0.898 31 R CB 2.052 32.383 30.300 0.052 0.000 1.183 31 R HN 0.601 nan 8.270 nan 0.000 0.456 32 Y N 0.455 120.847 120.300 0.152 0.000 2.385 32 Y HA 0.198 4.748 4.550 -0.001 0.000 0.341 32 Y C 1.310 177.216 175.900 0.011 0.000 0.965 32 Y CA -0.640 57.530 58.100 0.116 0.000 1.180 32 Y CB 1.903 40.508 38.460 0.242 0.000 1.139 32 Y HN 1.029 nan 8.280 nan 0.000 0.502 33 G N 2.543 111.356 108.800 0.021 0.000 2.379 33 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.297 33 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.297 33 G C 1.033 175.820 174.900 -0.188 0.000 1.004 33 G CA 0.709 45.764 45.100 -0.074 0.000 0.921 33 G HN 1.420 nan 8.290 nan 0.000 0.511 34 G N -2.413 106.297 108.800 -0.151 0.000 2.241 34 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 34 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 34 G C 0.349 175.064 174.900 -0.308 0.000 0.998 34 G CA 0.597 45.534 45.100 -0.273 0.000 0.621 34 G HN 1.248 nan 8.290 nan 0.000 0.519 35 Y N 2.411 122.728 120.300 0.027 0.000 2.316 35 Y HA 0.549 5.098 4.550 -0.001 0.000 0.331 35 Y C 1.170 177.063 175.900 -0.012 0.000 1.083 35 Y CA -0.446 57.663 58.100 0.014 0.000 1.206 35 Y CB 1.304 39.783 38.460 0.033 0.000 1.195 35 Y HN 0.372 nan 8.280 nan 0.000 0.497 36 S N 1.651 117.413 115.700 0.102 0.000 2.562 36 S HA 0.118 4.587 4.470 -0.001 0.000 0.281 36 S C 1.170 175.743 174.600 -0.045 0.000 1.333 36 S CA -0.348 57.856 58.200 0.007 0.000 1.052 36 S CB 0.897 64.092 63.200 -0.009 0.000 0.884 36 S HN 0.702 nan 8.310 nan 0.000 0.506 37 V N 0.698 120.516 119.914 -0.160 0.000 2.407 37 V HA -0.122 3.998 4.120 -0.001 0.000 0.248 37 V C 2.163 178.167 176.094 -0.150 0.000 1.055 37 V CA 1.895 64.050 62.300 -0.241 0.000 1.049 37 V CB -1.577 30.025 31.823 -0.368 0.000 0.662 37 V HN 0.844 nan 8.190 nan 0.000 0.455 38 E N 1.063 121.191 120.200 -0.121 0.000 2.058 38 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 38 E C 1.924 178.480 176.600 -0.074 0.000 0.997 38 E CA 1.979 58.317 56.400 -0.102 0.000 0.801 38 E CB -0.583 29.063 29.700 -0.089 0.000 0.746 38 E HN 0.702 nan 8.360 nan 0.000 0.450 39 D N -0.161 120.212 120.400 -0.044 0.000 2.092 39 D HA -0.144 4.495 4.640 -0.001 0.000 0.193 39 D C 1.825 178.106 176.300 -0.032 0.000 0.994 39 D CA 1.019 55.007 54.000 -0.020 0.000 0.828 39 D CB -0.143 40.674 40.800 0.028 0.000 0.963 39 D HN 0.107 nan 8.370 nan 0.000 0.450 40 I N 0.417 120.968 120.570 -0.031 0.000 2.151 40 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 40 I C 2.024 178.112 176.117 -0.049 0.000 1.080 40 I CA 0.605 61.881 61.300 -0.041 0.000 1.339 40 I CB -0.201 37.796 38.000 -0.005 0.000 1.039 40 I HN 0.102 nan 8.210 nan 0.000 0.409 41 I N 0.939 121.467 120.570 -0.069 0.000 2.202 41 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 41 I C 2.849 178.925 176.117 -0.069 0.000 1.091 41 I CA 1.716 62.967 61.300 -0.082 0.000 1.368 41 I CB -1.728 36.196 38.000 -0.126 0.000 1.058 41 I HN 0.186 nan 8.210 nan 0.000 0.410 42 A N 0.965 123.745 122.820 -0.066 0.000 1.940 42 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 42 A C 2.505 180.062 177.584 -0.045 0.000 1.176 42 A CA 2.333 54.337 52.037 -0.056 0.000 0.631 42 A CB -0.871 18.098 19.000 -0.052 0.000 0.814 42 A HN 0.568 nan 8.150 nan 0.000 0.446 43 S N -1.319 114.355 115.700 -0.044 0.000 2.447 43 S HA 0.255 4.724 4.470 -0.001 0.000 0.233 43 S C 1.570 176.149 174.600 -0.035 0.000 1.006 43 S CA 1.305 59.480 58.200 -0.041 0.000 0.957 43 S CB -0.766 62.404 63.200 -0.051 0.000 0.773 43 S HN 2.039 nan 8.310 nan 0.000 0.507 44 G N 1.156 109.936 108.800 -0.034 0.000 2.160 44 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.251 44 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.251 44 G C 0.300 175.191 174.900 -0.014 0.000 1.008 44 G CA 0.195 45.282 45.100 -0.022 0.000 0.724 44 G HN 1.435 nan 8.290 nan 0.000 0.514 45 A N -0.492 122.314 122.820 -0.023 0.000 2.587 45 A HA 0.421 4.740 4.320 -0.001 0.000 0.233 45 A C 0.805 178.397 177.584 0.013 0.000 1.049 45 A CA 0.856 52.883 52.037 -0.017 0.000 0.754 45 A CB 0.233 19.214 19.000 -0.031 0.000 0.977 45 A HN 0.666 nan 8.150 nan 0.000 0.509 46 Q N 0.327 120.142 119.800 0.026 0.000 2.340 46 Q HA 0.072 4.412 4.340 -0.001 0.000 0.249 46 Q C 0.469 176.511 176.000 0.071 0.000 0.957 46 Q CA -0.035 55.804 55.803 0.061 0.000 0.882 46 Q CB 0.898 29.681 28.738 0.075 0.000 1.235 46 Q HN 0.896 nan 8.270 nan 0.000 0.439 47 D N 1.837 122.293 120.400 0.094 0.000 2.149 47 D HA -0.207 4.432 4.640 -0.001 0.000 0.198 47 D C 0.914 177.248 176.300 0.056 0.000 0.990 47 D CA 1.680 55.726 54.000 0.077 0.000 0.839 47 D CB 0.434 41.286 40.800 0.087 0.000 0.948 47 D HN 0.533 nan 8.370 nan 0.000 0.460 48 E N 0.458 120.712 120.200 0.091 0.000 2.118 48 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 48 E C 2.055 178.715 176.600 0.100 0.000 0.992 48 E CA 1.199 57.693 56.400 0.157 0.000 0.804 48 E CB -0.204 29.654 29.700 0.263 0.000 0.741 48 E HN 0.513 nan 8.360 nan 0.000 0.458 49 E N 0.076 120.310 120.200 0.057 0.000 2.077 49 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 49 E C 1.823 178.455 176.600 0.052 0.000 0.989 49 E CA 0.844 57.248 56.400 0.005 0.000 0.800 49 E CB -0.045 29.638 29.700 -0.028 0.000 0.746 49 E HN 0.230 nan 8.360 nan 0.000 0.452 50 I N 1.279 121.900 120.570 0.085 0.000 2.353 50 I HA -0.187 3.982 4.170 -0.001 0.000 0.248 50 I C 2.236 178.478 176.117 0.208 0.000 1.119 50 I CA 1.234 62.638 61.300 0.174 0.000 1.417 50 I CB -1.146 36.983 38.000 0.215 0.000 1.078 50 I HN 0.141 nan 8.210 nan 0.000 0.421 51 Q N -0.123 119.730 119.800 0.089 0.000 2.061 51 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 51 Q C 2.293 178.269 176.000 -0.040 0.000 0.984 51 Q CA 1.996 57.824 55.803 0.042 0.000 0.846 51 Q CB -0.515 28.265 28.738 0.069 0.000 0.902 51 Q HN 0.502 nan 8.270 nan 0.000 0.421 52 Y N 1.208 121.289 120.300 -0.365 0.000 2.128 52 Y HA -0.301 4.249 4.550 -0.001 0.000 0.284 52 Y C 2.151 178.034 175.900 -0.028 0.000 1.154 52 Y CA 1.401 59.275 58.100 -0.378 0.000 1.149 52 Y CB -0.218 37.967 38.460 -0.458 0.000 0.976 52 Y HN 0.154 nan 8.280 nan 0.000 0.505 53 L N -0.460 120.888 121.223 0.208 0.000 2.043 53 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 53 L C 1.984 178.802 176.870 -0.086 0.000 1.075 53 L CA 1.942 56.845 54.840 0.105 0.000 0.752 53 L CB -1.106 40.998 42.059 0.075 0.000 0.891 53 L HN 0.257 nan 8.230 nan 0.000 0.432 54 F N -0.882 119.020 119.950 -0.079 0.000 2.146 54 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 54 F C 2.201 177.884 175.800 -0.195 0.000 1.096 54 F CA 1.445 59.361 58.000 -0.140 0.000 1.275 54 F CB -0.308 38.585 39.000 -0.177 0.000 1.008 54 F HN 0.020 nan 8.300 nan 0.000 0.480 55 L N -2.232 118.918 121.223 -0.122 0.000 2.179 55 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 55 L C 1.421 177.896 176.870 -0.658 0.000 1.096 55 L CA 1.233 55.840 54.840 -0.390 0.000 0.779 55 L CB -0.421 41.357 42.059 -0.467 0.000 0.922 55 L HN 0.184 nan 8.230 nan 0.000 0.443 56 Y N -1.418 118.697 120.300 -0.309 0.000 2.467 56 Y HA 0.298 4.848 4.550 -0.001 0.000 0.259 56 Y C 1.771 177.592 175.900 -0.131 0.000 1.084 56 Y CA 0.400 58.325 58.100 -0.291 0.000 1.275 56 Y CB 0.922 39.011 38.460 -0.617 0.000 1.208 56 Y HN 0.127 nan 8.280 nan 0.000 0.511 57 G N 0.389 109.194 108.800 0.007 0.000 2.176 57 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.232 57 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.232 57 G C -0.202 174.743 174.900 0.075 0.000 0.986 57 G CA 0.034 45.139 45.100 0.007 0.000 0.643 57 G HN 0.297 nan 8.290 nan 0.000 0.522 58 N N -0.916 117.881 118.700 0.162 0.000 2.610 58 N HA 0.506 5.245 4.740 -0.001 0.000 0.264 58 N C -0.254 175.409 175.510 0.256 0.000 1.348 58 N CA -0.728 52.445 53.050 0.204 0.000 0.819 58 N CB 1.319 39.909 38.487 0.172 0.000 1.521 58 N HN 0.112 nan 8.380 nan 0.000 0.497 59 L N 1.985 123.299 121.223 0.151 0.000 2.439 59 L HA 0.298 4.637 4.340 -0.001 0.000 0.269 59 L C -1.772 175.037 176.870 -0.101 0.000 1.179 59 L CA -1.120 53.730 54.840 0.017 0.000 0.828 59 L CB 0.265 42.256 42.059 -0.112 0.000 1.106 59 L HN 0.302 nan 8.230 nan 0.000 0.467 60 P HA 0.186 nan 4.420 nan 0.000 0.284 60 P C -0.599 176.488 177.300 -0.355 0.000 1.258 60 P CA -0.554 62.121 63.100 -0.708 0.000 0.824 60 P CB 1.061 31.931 31.700 -1.383 0.000 1.038 61 T N -1.696 112.693 114.554 -0.275 0.000 2.726 61 T HA 0.100 4.449 4.350 -0.001 0.000 0.294 61 T C 1.243 175.842 174.700 -0.168 0.000 1.013 61 T CA -0.205 61.796 62.100 -0.166 0.000 0.996 61 T CB 0.232 69.033 68.868 -0.111 0.000 1.016 61 T HN 0.381 nan 8.240 nan 0.000 0.529 62 E N -0.235 119.902 120.200 -0.105 0.000 2.118 62 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 62 E C 2.286 178.843 176.600 -0.072 0.000 0.992 62 E CA 1.257 57.609 56.400 -0.079 0.000 0.804 62 E CB -0.086 29.585 29.700 -0.048 0.000 0.741 62 E HN 0.743 nan 8.360 nan 0.000 0.458 63 Q N 0.768 120.526 119.800 -0.071 0.000 2.046 63 Q HA -0.208 4.131 4.340 -0.001 0.000 0.200 63 Q C 1.829 177.793 176.000 -0.061 0.000 0.975 63 Q CA 1.353 57.126 55.803 -0.050 0.000 0.836 63 Q CB 0.120 28.835 28.738 -0.039 0.000 0.896 63 Q HN 0.307 nan 8.270 nan 0.000 0.428 64 E N 0.599 120.727 120.200 -0.120 0.000 2.110 64 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 64 E C 2.141 178.652 176.600 -0.149 0.000 0.988 64 E CA 0.868 57.173 56.400 -0.159 0.000 0.804 64 E CB -0.118 29.388 29.700 -0.323 0.000 0.745 64 E HN 0.356 nan 8.360 nan 0.000 0.458 65 L N 0.887 121.989 121.223 -0.203 0.000 2.046 65 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 65 L C 2.529 179.437 176.870 0.064 0.000 1.077 65 L CA 1.411 56.206 54.840 -0.074 0.000 0.747 65 L CB -0.206 41.796 42.059 -0.095 0.000 0.896 65 L HN 0.131 nan 8.230 nan 0.000 0.432 66 R N -0.149 120.364 120.500 0.021 0.000 2.083 66 R HA -0.252 4.087 4.340 -0.001 0.000 0.237 66 R C 2.359 178.690 176.300 0.052 0.000 1.137 66 R CA 1.907 58.029 56.100 0.036 0.000 0.951 66 R CB -0.225 30.084 30.300 0.015 0.000 0.851 66 R HN 0.312 nan 8.270 nan 0.000 0.434 67 K N -0.184 120.252 120.400 0.059 0.000 2.057 67 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 67 K C 2.049 178.719 176.600 0.117 0.000 1.049 67 K CA 1.608 57.939 56.287 0.073 0.000 0.931 67 K CB -0.258 32.284 32.500 0.070 0.000 0.714 67 K HN 0.190 nan 8.250 nan 0.000 0.440 68 Y N 1.475 121.822 120.300 0.078 0.000 2.145 68 Y HA -0.208 4.341 4.550 -0.001 0.000 0.286 68 Y C 1.950 177.909 175.900 0.098 0.000 1.145 68 Y CA 1.877 60.067 58.100 0.149 0.000 1.148 68 Y CB 0.089 38.724 38.460 0.292 0.000 0.981 68 Y HN -0.016 nan 8.280 nan 0.000 0.507 69 K N 0.127 120.507 120.400 -0.033 0.000 2.103 69 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 69 K C 1.959 178.465 176.600 -0.157 0.000 1.048 69 K CA 1.643 57.868 56.287 -0.103 0.000 0.930 69 K CB -0.119 32.411 32.500 0.051 0.000 0.716 69 K HN 0.460 nan 8.250 nan 0.000 0.444 70 E N 0.064 120.208 120.200 -0.093 0.000 2.077 70 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 70 E C 2.028 178.548 176.600 -0.134 0.000 0.989 70 E CA 1.447 57.794 56.400 -0.089 0.000 0.800 70 E CB -0.186 29.494 29.700 -0.033 0.000 0.746 70 E HN 0.331 nan 8.360 nan 0.000 0.452 71 T N 1.341 115.802 114.554 -0.155 0.000 2.746 71 T HA -0.104 4.246 4.350 -0.001 0.000 0.267 71 T C 2.228 176.790 174.700 -0.231 0.000 1.039 71 T CA 1.120 63.127 62.100 -0.155 0.000 1.142 71 T CB -0.270 68.534 68.868 -0.107 0.000 0.866 71 T HN -0.030 nan 8.240 nan 0.000 0.444 72 V N 1.650 121.335 119.914 -0.381 0.000 2.343 72 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 72 V C 2.538 178.379 176.094 -0.423 0.000 1.051 72 V CA 1.708 63.805 62.300 -0.338 0.000 1.036 72 V CB -0.708 30.905 31.823 -0.350 0.000 0.654 72 V HN 0.515 nan 8.190 nan 0.000 0.451 73 Q N -0.543 118.935 119.800 -0.536 0.000 2.364 73 Q HA -0.168 4.171 4.340 -0.001 0.000 0.207 73 Q C 2.236 177.965 176.000 -0.452 0.000 0.970 73 Q CA 0.932 56.211 55.803 -0.873 0.000 0.888 73 Q CB -0.190 28.246 28.738 -0.503 0.000 0.951 73 Q HN 0.597 nan 8.270 nan 0.000 0.469 74 K N -0.055 120.203 120.400 -0.237 0.000 2.113 74 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 74 K C 1.989 178.556 176.600 -0.055 0.000 1.047 74 K CA 1.274 57.500 56.287 -0.101 0.000 0.928 74 K CB -0.303 32.162 32.500 -0.059 0.000 0.716 74 K HN 0.307 nan 8.250 nan 0.000 0.446 75 G N -0.449 108.310 108.800 -0.068 0.000 2.559 75 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 75 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 75 G C 1.030 176.040 174.900 0.183 0.000 1.126 75 G CA 0.241 45.374 45.100 0.055 0.000 0.778 75 G HN 0.381 nan 8.290 nan 0.000 0.543 76 Y N 0.234 120.559 120.300 0.041 0.000 2.421 76 Y HA 0.063 4.613 4.550 -0.001 0.000 0.292 76 Y C 1.175 177.081 175.900 0.009 0.000 1.136 76 Y CA 0.119 58.237 58.100 0.029 0.000 1.255 76 Y CB 0.229 38.706 38.460 0.027 0.000 0.991 76 Y HN 0.056 nan 8.280 nan 0.000 0.552 77 K N 1.952 122.446 120.400 0.157 0.000 2.248 77 K HA 0.363 4.682 4.320 -0.001 0.000 0.281 77 K C -0.660 175.956 176.600 0.026 0.000 1.054 77 K CA -0.259 56.070 56.287 0.070 0.000 0.903 77 K CB 0.874 33.401 32.500 0.046 0.000 1.077 77 K HN 0.131 nan 8.250 nan 0.000 0.474 78 I N 0.052 120.612 120.570 -0.016 0.000 2.730 78 I HA 0.557 4.727 4.170 -0.001 0.000 0.298 78 I C -2.564 173.459 176.117 -0.157 0.000 1.089 78 I CA -3.132 58.118 61.300 -0.084 0.000 1.041 78 I CB 1.571 39.523 38.000 -0.080 0.000 1.235 78 I HN 0.302 nan 8.210 nan 0.000 0.423 79 P HA 0.089 nan 4.420 nan 0.000 0.268 79 P C -0.137 176.950 177.300 -0.355 0.000 1.208 79 P CA -0.043 62.828 63.100 -0.382 0.000 0.777 79 P CB 0.527 31.728 31.700 -0.832 0.000 0.875 80 D N 0.666 120.955 120.400 -0.185 0.000 2.149 80 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 80 D C 1.594 177.851 176.300 -0.072 0.000 0.990 80 D CA 1.371 55.321 54.000 -0.085 0.000 0.839 80 D CB -0.445 40.358 40.800 0.005 0.000 0.948 80 D HN 0.519 nan 8.370 nan 0.000 0.460 81 F N -0.066 119.868 119.950 -0.027 0.000 2.325 81 F HA -0.029 4.497 4.527 -0.001 0.000 0.299 81 F C 1.997 177.772 175.800 -0.040 0.000 1.090 81 F CA 0.338 58.317 58.000 -0.035 0.000 1.392 81 F CB -0.921 38.059 39.000 -0.034 0.000 1.053 81 F HN -0.207 nan 8.300 nan 0.000 0.521 82 V N 1.462 121.053 119.914 -0.538 0.000 2.358 82 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 82 V C 2.603 178.615 176.094 -0.137 0.000 1.047 82 V CA 1.784 63.914 62.300 -0.283 0.000 1.035 82 V CB -0.595 31.009 31.823 -0.365 0.000 0.658 82 V HN 0.434 nan 8.190 nan 0.000 0.452 83 I N 0.726 121.210 120.570 -0.143 0.000 2.226 83 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 83 I C 2.409 178.475 176.117 -0.086 0.000 1.100 83 I CA 1.930 63.175 61.300 -0.093 0.000 1.374 83 I CB -0.451 37.502 38.000 -0.079 0.000 1.057 83 I HN 0.385 nan 8.210 nan 0.000 0.413 84 N N 1.186 119.852 118.700 -0.056 0.000 2.331 84 N HA -0.085 4.655 4.740 -0.001 0.000 0.180 84 N C 1.733 177.220 175.510 -0.038 0.000 1.019 84 N CA 1.237 54.263 53.050 -0.041 0.000 0.881 84 N CB -0.020 38.475 38.487 0.013 0.000 0.972 84 N HN 0.297 nan 8.380 nan 0.000 0.435 85 A N 0.105 122.923 122.820 -0.003 0.000 1.978 85 A HA -0.079 4.241 4.320 -0.001 0.000 0.220 85 A C 2.157 179.709 177.584 -0.053 0.000 1.170 85 A CA 1.016 53.053 52.037 0.000 0.000 0.636 85 A CB -0.552 18.471 19.000 0.039 0.000 0.810 85 A HN 0.378 nan 8.150 nan 0.000 0.448 86 I N -1.439 119.074 120.570 -0.096 0.000 2.235 86 I HA -0.135 4.034 4.170 -0.001 0.000 0.241 86 I C 2.616 178.495 176.117 -0.397 0.000 1.085 86 I CA 1.022 62.228 61.300 -0.155 0.000 1.378 86 I CB -0.221 37.710 38.000 -0.115 0.000 1.076 86 I HN 0.168 nan 8.210 nan 0.000 0.415 87 R N 0.668 120.889 120.500 -0.465 0.000 2.236 87 R HA -0.136 4.204 4.340 -0.001 0.000 0.208 87 R C 2.084 178.135 176.300 -0.416 0.000 1.036 87 R CA 0.869 56.491 56.100 -0.796 0.000 1.001 87 R CB -0.158 29.922 30.300 -0.367 0.000 0.896 87 R HN 0.487 nan 8.270 nan 0.000 0.464 88 Q N 0.263 119.942 119.800 -0.201 0.000 2.472 88 Q HA 0.020 4.359 4.340 -0.001 0.000 0.208 88 Q C 0.162 176.147 176.000 -0.024 0.000 0.958 88 Q CA 0.744 56.504 55.803 -0.072 0.000 0.932 88 Q CB 0.045 28.759 28.738 -0.040 0.000 1.007 88 Q HN 0.202 nan 8.270 nan 0.000 0.508 89 L N 2.295 123.499 121.223 -0.031 0.000 2.418 89 L HA 0.428 4.768 4.340 -0.001 0.000 0.265 89 L C -1.975 175.012 176.870 0.195 0.000 1.143 89 L CA -2.714 52.166 54.840 0.067 0.000 0.809 89 L CB 0.231 42.325 42.059 0.059 0.000 1.124 89 L HN 0.056 nan 8.230 nan 0.000 0.456 90 P HA 0.060 nan 4.420 nan 0.000 0.267 90 P C -0.056 177.280 177.300 0.059 0.000 1.200 90 P CA -0.044 63.104 63.100 0.081 0.000 0.772 90 P CB 0.582 32.302 31.700 0.032 0.000 0.855 91 R N 1.741 122.199 120.500 -0.070 0.000 2.148 91 R HA -0.097 4.242 4.340 -0.001 0.000 0.227 91 R C 1.769 178.001 176.300 -0.114 0.000 1.103 91 R CA 1.015 56.986 56.100 -0.216 0.000 0.983 91 R CB -0.134 29.984 30.300 -0.303 0.000 0.874 91 R HN 0.604 nan 8.270 nan 0.000 0.451 92 E N 0.901 121.063 120.200 -0.063 0.000 2.516 92 E HA -0.006 4.343 4.350 -0.001 0.000 0.199 92 E C -0.197 176.387 176.600 -0.026 0.000 1.069 92 E CA 0.264 56.638 56.400 -0.044 0.000 0.876 92 E CB 0.032 29.712 29.700 -0.032 0.000 0.843 92 E HN -0.074 nan 8.360 nan 0.000 0.530 93 S N 1.846 117.539 115.700 -0.012 0.000 2.576 93 S HA -0.005 4.464 4.470 -0.001 0.000 0.276 93 S C 0.084 174.685 174.600 0.001 0.000 1.339 93 S CA -0.480 57.723 58.200 0.006 0.000 1.039 93 S CB 0.815 64.036 63.200 0.034 0.000 0.902 93 S HN 0.299 nan 8.310 nan 0.000 0.516 94 D N 1.350 121.749 120.400 -0.001 0.000 2.458 94 D HA 0.070 4.709 4.640 -0.001 0.000 0.243 94 D C 1.087 177.388 176.300 0.001 0.000 1.146 94 D CA -0.031 53.965 54.000 -0.008 0.000 0.877 94 D CB 0.996 41.790 40.800 -0.011 0.000 1.176 94 D HN 0.539 nan 8.370 nan 0.000 0.461 95 A N 3.910 126.728 122.820 -0.004 0.000 1.940 95 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 95 A C 2.295 179.883 177.584 0.007 0.000 1.176 95 A CA 1.367 53.410 52.037 0.010 0.000 0.631 95 A CB -0.431 18.571 19.000 0.003 0.000 0.814 95 A HN 0.559 nan 8.150 nan 0.000 0.446 96 V N -0.280 119.629 119.914 -0.009 0.000 2.358 96 V HA -0.201 3.919 4.120 -0.001 0.000 0.246 96 V C 3.025 179.119 176.094 0.000 0.000 1.047 96 V CA 1.744 64.039 62.300 -0.009 0.000 1.035 96 V CB -1.308 30.497 31.823 -0.030 0.000 0.658 96 V HN 0.605 nan 8.190 nan 0.000 0.452 97 A N -0.440 122.378 122.820 -0.003 0.000 1.940 97 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 97 A C 2.253 179.844 177.584 0.010 0.000 1.176 97 A CA 2.306 54.343 52.037 -0.000 0.000 0.631 97 A CB -0.516 18.483 19.000 -0.001 0.000 0.814 97 A HN 0.505 nan 8.150 nan 0.000 0.446 98 M N -1.172 118.441 119.600 0.020 0.000 2.117 98 M HA -0.233 4.246 4.480 -0.001 0.000 0.262 98 M C 2.447 178.763 176.300 0.026 0.000 1.065 98 M CA 1.809 57.127 55.300 0.029 0.000 1.114 98 M CB -0.371 32.260 32.600 0.052 0.000 1.361 98 M HN 0.496 nan 8.290 nan 0.000 0.408 99 Q N -0.216 119.602 119.800 0.031 0.000 2.084 99 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 99 Q C 2.081 178.104 176.000 0.038 0.000 0.978 99 Q CA 1.547 57.374 55.803 0.040 0.000 0.844 99 Q CB -0.185 28.584 28.738 0.051 0.000 0.898 99 Q HN 0.552 nan 8.270 nan 0.000 0.426 100 M N -0.008 119.607 119.600 0.024 0.000 2.080 100 M HA -0.220 4.260 4.480 -0.001 0.000 0.260 100 M C 2.424 178.733 176.300 0.014 0.000 1.068 100 M CA 1.549 56.857 55.300 0.013 0.000 1.109 100 M CB -0.534 32.061 32.600 -0.007 0.000 1.342 100 M HN 0.291 nan 8.290 nan 0.000 0.405 101 A N 0.465 123.292 122.820 0.012 0.000 1.917 101 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 101 A C 2.375 179.969 177.584 0.017 0.000 1.182 101 A CA 2.260 54.303 52.037 0.011 0.000 0.633 101 A CB -0.958 18.046 19.000 0.007 0.000 0.819 101 A HN 0.539 nan 8.150 nan 0.000 0.448 102 A N -0.762 122.068 122.820 0.016 0.000 1.873 102 A HA 0.053 4.373 4.320 -0.001 0.000 0.215 102 A C 2.208 179.802 177.584 0.016 0.000 1.186 102 A CA 1.696 53.739 52.037 0.010 0.000 0.616 102 A CB -0.894 18.110 19.000 0.006 0.000 0.823 102 A HN 0.440 nan 8.150 nan 0.000 0.442 103 V N 0.016 119.953 119.914 0.037 0.000 2.427 103 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 103 V C 3.003 179.118 176.094 0.035 0.000 1.051 103 V CA 1.726 64.060 62.300 0.057 0.000 1.048 103 V CB -1.301 30.585 31.823 0.105 0.000 0.666 103 V HN 0.596 nan 8.190 nan 0.000 0.456 104 A N 0.374 123.209 122.820 0.026 0.000 1.902 104 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 104 A C 2.487 180.081 177.584 0.017 0.000 1.181 104 A CA 2.101 54.147 52.037 0.015 0.000 0.623 104 A CB -0.863 18.142 19.000 0.008 0.000 0.818 104 A HN 0.578 nan 8.150 nan 0.000 0.443 105 A N -0.262 122.583 122.820 0.041 0.000 1.927 105 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 105 A C 2.276 179.929 177.584 0.115 0.000 1.185 105 A CA 2.196 54.301 52.037 0.113 0.000 0.639 105 A CB -0.617 18.492 19.000 0.181 0.000 0.820 105 A HN 0.594 nan 8.150 nan 0.000 0.451 106 M N -0.820 118.763 119.600 -0.029 0.000 2.156 106 M HA -0.015 4.464 4.480 -0.001 0.000 0.264 106 M C 2.556 178.658 176.300 -0.332 0.000 1.067 106 M CA 1.146 56.306 55.300 -0.233 0.000 1.131 106 M CB -0.525 31.778 32.600 -0.495 0.000 1.368 106 M HN 0.420 nan 8.290 nan 0.000 0.416 107 A N 1.128 123.840 122.820 -0.180 0.000 1.915 107 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 107 A C 2.434 179.992 177.584 -0.043 0.000 1.198 107 A CA 2.548 54.558 52.037 -0.045 0.000 0.647 107 A CB -1.167 17.851 19.000 0.031 0.000 0.825 107 A HN 0.530 nan 8.150 nan 0.000 0.456 108 A N -0.327 122.474 122.820 -0.031 0.000 1.902 108 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 108 A C 2.492 180.056 177.584 -0.034 0.000 1.181 108 A CA 2.523 54.544 52.037 -0.027 0.000 0.623 108 A CB -0.818 18.163 19.000 -0.031 0.000 0.818 108 A HN 1.143 nan 8.150 nan 0.000 0.443 109 S N -0.807 114.880 115.700 -0.022 0.000 2.503 109 S HA 0.058 4.527 4.470 -0.001 0.000 0.217 109 S C 0.530 175.132 174.600 0.003 0.000 0.999 109 S CA 0.112 58.311 58.200 -0.002 0.000 0.914 109 S CB -0.095 63.194 63.200 0.149 0.000 0.782 109 S HN 0.432 nan 8.310 nan 0.000 0.520 110 E N 3.298 123.469 120.200 -0.050 0.000 2.148 110 E HA 0.082 4.431 4.350 -0.001 0.000 0.308 110 E C 0.848 177.497 176.600 0.082 0.000 1.278 110 E CA 0.278 56.676 56.400 -0.003 0.000 1.368 110 E CB -0.045 29.602 29.700 -0.088 0.000 1.229 110 E HN 0.755 nan 8.360 nan 0.000 0.494 111 T N -1.971 112.616 114.554 0.055 0.000 3.007 111 T HA -0.084 4.265 4.350 -0.001 0.000 0.270 111 T C 1.443 176.188 174.700 0.074 0.000 1.107 111 T CA 0.741 62.875 62.100 0.057 0.000 1.118 111 T CB 0.092 68.976 68.868 0.027 0.000 0.889 111 T HN 0.144 nan 8.240 nan 0.000 0.506 112 K N 0.017 120.465 120.400 0.081 0.000 2.393 112 K HA 0.272 4.592 4.320 -0.001 0.000 0.193 112 K C 0.265 176.897 176.600 0.053 0.000 1.026 112 K CA -0.485 55.835 56.287 0.055 0.000 1.064 112 K CB -0.045 32.477 32.500 0.037 0.000 0.833 112 K HN 0.420 nan 8.250 nan 0.000 0.521 113 F N 2.840 122.792 119.950 0.004 0.000 2.623 113 F HA -0.080 4.446 4.527 -0.001 0.000 0.383 113 F C -0.163 175.567 175.800 -0.117 0.000 1.077 113 F CA 0.645 58.614 58.000 -0.052 0.000 1.268 113 F CB 0.363 39.342 39.000 -0.034 0.000 1.053 113 F HN -0.243 nan 8.300 nan 0.000 0.571 114 K N 5.210 124.879 120.400 -1.217 0.000 2.498 114 K HA 0.226 4.545 4.320 -0.001 0.000 0.254 114 K C -1.795 174.097 176.600 -1.179 0.000 0.933 114 K CA -0.604 55.172 56.287 -0.851 0.000 0.806 114 K CB 1.253 33.548 32.500 -0.341 0.000 1.301 114 K HN 0.615 nan 8.250 nan 0.000 0.432 115 W N 2.935 123.959 121.300 -0.461 0.000 2.368 115 W HA 0.216 4.876 4.660 -0.001 0.000 0.316 115 W C 0.500 176.921 176.519 -0.164 0.000 1.375 115 W CA 0.238 57.461 57.345 -0.204 0.000 1.261 115 W CB 0.503 29.986 29.460 0.038 0.000 1.298 115 W HN 0.311 nan 8.180 nan 0.000 0.539 116 N N 3.114 121.864 118.700 0.083 0.000 2.537 116 N HA -0.005 4.734 4.740 -0.001 0.000 0.281 116 N C 0.807 176.357 175.510 0.067 0.000 1.097 116 N CA -0.454 52.621 53.050 0.041 0.000 0.964 116 N CB 1.485 39.941 38.487 -0.051 0.000 1.588 116 N HN 0.326 nan 8.380 nan 0.000 0.511 117 K N 1.624 122.068 120.400 0.073 0.000 2.127 117 K HA -0.186 4.134 4.320 -0.001 0.000 0.212 117 K C 0.184 176.815 176.600 0.051 0.000 1.050 117 K CA 1.819 58.144 56.287 0.064 0.000 0.929 117 K CB 0.157 32.687 32.500 0.050 0.000 0.715 117 K HN 0.592 nan 8.250 nan 0.000 0.457 118 D N -1.269 119.153 120.400 0.037 0.000 2.323 118 D HA -0.052 4.587 4.640 -0.001 0.000 0.209 118 D C 1.556 177.877 176.300 0.034 0.000 0.973 118 D CA 1.365 55.386 54.000 0.036 0.000 0.874 118 D CB 0.316 41.131 40.800 0.025 0.000 0.930 118 D HN 0.462 nan 8.370 nan 0.000 0.521 119 T N -3.335 111.229 114.554 0.017 0.000 2.975 119 T HA 0.057 4.406 4.350 -0.001 0.000 0.261 119 T C 1.245 175.961 174.700 0.026 0.000 0.984 119 T CA -0.308 61.797 62.100 0.009 0.000 0.911 119 T CB 0.501 69.345 68.868 -0.040 0.000 1.127 119 T HN -0.273 nan 8.240 nan 0.000 0.514 120 D N 2.506 122.934 120.400 0.048 0.000 2.104 120 D HA -0.051 4.589 4.640 -0.001 0.000 0.194 120 D C 2.269 178.613 176.300 0.074 0.000 0.994 120 D CA 1.159 55.222 54.000 0.105 0.000 0.830 120 D CB -0.098 40.824 40.800 0.204 0.000 0.959 120 D HN 0.429 nan 8.370 nan 0.000 0.452 121 R N 0.469 120.977 120.500 0.013 0.000 2.092 121 R HA -0.075 4.264 4.340 -0.001 0.000 0.231 121 R C 1.706 178.030 176.300 0.039 0.000 1.119 121 R CA 1.018 57.079 56.100 -0.066 0.000 0.970 121 R CB -0.019 30.099 30.300 -0.303 0.000 0.864 121 R HN 0.183 nan 8.270 nan 0.000 0.440 122 D N 0.095 120.543 120.400 0.080 0.000 2.149 122 D HA -0.085 4.555 4.640 -0.001 0.000 0.201 122 D C 1.976 178.325 176.300 0.082 0.000 0.972 122 D CA 0.903 54.962 54.000 0.098 0.000 0.835 122 D CB -0.038 40.817 40.800 0.091 0.000 0.966 122 D HN -0.004 nan 8.370 nan 0.000 0.476 123 V N 1.716 121.679 119.914 0.083 0.000 2.295 123 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 123 V C 2.591 178.731 176.094 0.076 0.000 1.049 123 V CA 1.901 64.261 62.300 0.100 0.000 1.024 123 V CB -0.766 31.136 31.823 0.131 0.000 0.648 123 V HN 0.172 nan 8.190 nan 0.000 0.447 124 A N -0.176 122.682 122.820 0.063 0.000 1.902 124 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 124 A C 2.415 180.046 177.584 0.078 0.000 1.181 124 A CA 2.069 54.139 52.037 0.055 0.000 0.623 124 A CB -0.752 18.277 19.000 0.047 0.000 0.818 124 A HN 0.571 nan 8.150 nan 0.000 0.443 125 A N -0.296 122.583 122.820 0.099 0.000 1.877 125 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 125 A C 2.032 179.620 177.584 0.006 0.000 1.186 125 A CA 1.829 53.916 52.037 0.082 0.000 0.620 125 A CB -0.577 18.468 19.000 0.075 0.000 0.822 125 A HN 0.666 nan 8.150 nan 0.000 0.443 126 E N -1.157 119.059 120.200 0.026 0.000 2.110 126 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 126 E C 1.885 178.541 176.600 0.093 0.000 0.988 126 E CA 1.581 58.001 56.400 0.034 0.000 0.804 126 E CB -0.177 29.556 29.700 0.054 0.000 0.745 126 E HN 0.502 nan 8.360 nan 0.000 0.458 127 M N 0.459 120.132 119.600 0.123 0.000 2.229 127 M HA -0.050 4.429 4.480 -0.001 0.000 0.264 127 M C 1.699 178.092 176.300 0.156 0.000 1.063 127 M CA 1.303 56.702 55.300 0.165 0.000 1.114 127 M CB -0.084 32.605 32.600 0.149 0.000 1.387 127 M HN 0.197 nan 8.290 nan 0.000 0.420 128 I N -0.430 120.215 120.570 0.126 0.000 2.226 128 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 128 I C 2.374 178.667 176.117 0.293 0.000 1.100 128 I CA 1.426 62.811 61.300 0.142 0.000 1.374 128 I CB -1.122 36.908 38.000 0.049 0.000 1.057 128 I HN 0.478 nan 8.210 nan 0.000 0.413 129 G N 0.674 109.630 108.800 0.259 0.000 2.440 129 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 129 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 129 G C 1.785 176.904 174.900 0.366 0.000 1.154 129 G CA 0.575 45.899 45.100 0.372 0.000 0.767 129 G HN 0.319 nan 8.290 nan 0.000 0.552 130 R N -1.003 119.635 120.500 0.231 0.000 2.148 130 R HA 0.116 4.456 4.340 -0.001 0.000 0.227 130 R C 2.395 178.793 176.300 0.164 0.000 1.103 130 R CA 1.104 57.312 56.100 0.180 0.000 0.983 130 R CB -0.279 30.101 30.300 0.133 0.000 0.874 130 R HN 0.349 nan 8.270 nan 0.000 0.451 131 M N 0.356 120.065 119.600 0.183 0.000 2.132 131 M HA -0.108 4.372 4.480 -0.001 0.000 0.263 131 M C 2.255 178.624 176.300 0.116 0.000 1.065 131 M CA 1.504 56.889 55.300 0.142 0.000 1.122 131 M CB -0.254 32.428 32.600 0.136 0.000 1.365 131 M HN 0.006 nan 8.290 nan 0.000 0.411 132 S N -0.181 115.614 115.700 0.159 0.000 2.359 132 S HA -0.185 4.285 4.470 -0.001 0.000 0.222 132 S C 2.078 176.752 174.600 0.124 0.000 1.038 132 S CA 1.863 60.111 58.200 0.079 0.000 1.051 132 S CB -0.732 62.434 63.200 -0.057 0.000 0.944 132 S HN 0.637 nan 8.310 nan 0.000 0.433 133 A N 1.272 124.151 122.820 0.098 0.000 1.892 133 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 133 A C 2.192 179.813 177.584 0.062 0.000 1.188 133 A CA 1.919 53.990 52.037 0.056 0.000 0.631 133 A CB -0.959 18.089 19.000 0.081 0.000 0.822 133 A HN 0.649 nan 8.150 nan 0.000 0.447 134 I N -0.611 120.003 120.570 0.073 0.000 2.226 134 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 134 I C 2.571 178.740 176.117 0.086 0.000 1.100 134 I CA 1.777 63.112 61.300 0.059 0.000 1.374 134 I CB -0.479 37.556 38.000 0.057 0.000 1.057 134 I HN 0.298 nan 8.210 nan 0.000 0.413 135 T N 0.193 114.820 114.554 0.122 0.000 2.777 135 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 135 T C 2.050 176.913 174.700 0.273 0.000 1.040 135 T CA 1.031 63.235 62.100 0.173 0.000 1.141 135 T CB -0.358 68.562 68.868 0.087 0.000 0.868 135 T HN 0.077 nan 8.240 nan 0.000 0.444 136 V N 2.849 122.932 119.914 0.282 0.000 2.250 136 V HA -0.262 3.858 4.120 -0.001 0.000 0.250 136 V C 2.451 178.598 176.094 0.088 0.000 1.060 136 V CA 1.760 64.103 62.300 0.072 0.000 1.030 136 V CB -0.544 31.246 31.823 -0.055 0.000 0.643 136 V HN 0.532 nan 8.190 nan 0.000 0.445 137 N N -0.360 118.381 118.700 0.070 0.000 2.331 137 N HA -0.078 4.661 4.740 -0.001 0.000 0.180 137 N C 1.758 177.317 175.510 0.082 0.000 1.019 137 N CA 1.201 54.282 53.050 0.051 0.000 0.881 137 N CB -0.030 38.464 38.487 0.013 0.000 0.972 137 N HN 0.373 nan 8.380 nan 0.000 0.435 138 V N 0.979 120.954 119.914 0.102 0.000 2.255 138 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 138 V C 2.085 178.263 176.094 0.139 0.000 1.051 138 V CA 1.601 63.973 62.300 0.120 0.000 1.018 138 V CB -0.770 31.113 31.823 0.100 0.000 0.641 138 V HN 0.305 nan 8.190 nan 0.000 0.445 139 Y N 0.925 121.251 120.300 0.042 0.000 2.181 139 Y HA -0.228 4.321 4.550 -0.001 0.000 0.288 139 Y C 2.772 178.682 175.900 0.017 0.000 1.146 139 Y CA 1.817 59.937 58.100 0.034 0.000 1.164 139 Y CB -0.130 38.355 38.460 0.041 0.000 0.982 139 Y HN 0.067 nan 8.280 nan 0.000 0.515 140 R N -0.886 119.583 120.500 -0.052 0.000 2.073 140 R HA -0.221 4.119 4.340 -0.001 0.000 0.234 140 R C 2.420 178.661 176.300 -0.098 0.000 1.134 140 R CA 1.647 57.671 56.100 -0.128 0.000 0.952 140 R CB -0.876 29.414 30.300 -0.016 0.000 0.850 140 R HN 0.545 nan 8.270 nan 0.000 0.433 141 H N 0.816 119.825 119.070 -0.101 0.000 2.289 141 H HA -0.141 4.415 4.556 -0.001 0.000 0.296 141 H C 2.148 177.414 175.328 -0.104 0.000 1.091 141 H CA 1.980 57.980 56.048 -0.081 0.000 1.274 141 H CB -0.020 29.715 29.762 -0.044 0.000 1.364 141 H HN 0.128 nan 8.280 nan 0.000 0.490 142 I N 0.626 121.079 120.570 -0.196 0.000 2.248 142 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 142 I C 1.931 177.887 176.117 -0.269 0.000 1.107 142 I CA 1.004 62.159 61.300 -0.242 0.000 1.373 142 I CB -0.051 37.869 38.000 -0.133 0.000 1.055 142 I HN 0.333 nan 8.210 nan 0.000 0.418 143 M N -0.422 118.977 119.600 -0.335 0.000 2.495 143 M HA 0.095 4.574 4.480 -0.001 0.000 0.237 143 M C 0.522 176.701 176.300 -0.202 0.000 1.131 143 M CA 0.191 55.309 55.300 -0.304 0.000 1.032 143 M CB -1.288 31.017 32.600 -0.492 0.000 1.513 143 M HN 0.236 nan 8.290 nan 0.000 0.488 144 N N 1.482 120.068 118.700 -0.191 0.000 2.780 144 N HA -0.161 4.578 4.740 -0.001 0.000 0.247 144 N C -1.116 174.347 175.510 -0.078 0.000 1.076 144 N CA 0.512 53.487 53.050 -0.124 0.000 0.688 144 N CB -0.892 37.529 38.487 -0.110 0.000 0.957 144 N HN 0.392 nan 8.380 nan 0.000 0.551 145 M N -0.030 119.525 119.600 -0.075 0.000 2.705 145 M HA 0.566 5.046 4.480 -0.001 0.000 0.311 145 M C -1.875 174.415 176.300 -0.016 0.000 1.214 145 M CA -1.949 53.323 55.300 -0.047 0.000 0.920 145 M CB 1.095 33.658 32.600 -0.061 0.000 1.687 145 M HN -0.081 nan 8.290 nan 0.000 0.481 146 P HA 0.101 nan 4.420 nan 0.000 0.268 146 P C -1.038 176.260 177.300 -0.002 0.000 1.208 146 P CA -0.196 62.904 63.100 -0.001 0.000 0.777 146 P CB 0.273 31.971 31.700 -0.004 0.000 0.875 147 A N 1.646 124.466 122.820 -0.000 0.000 2.483 147 A HA 0.361 4.680 4.320 -0.001 0.000 0.238 147 A C 0.323 177.899 177.584 -0.014 0.000 1.070 147 A CA 0.642 52.675 52.037 -0.007 0.000 0.770 147 A CB -0.387 18.605 19.000 -0.014 0.000 1.008 147 A HN 0.571 nan 8.150 nan 0.000 0.497 148 E N 0.510 120.697 120.200 -0.022 0.000 2.390 148 E HA 0.621 4.971 4.350 -0.001 0.000 0.280 148 E C -1.777 174.796 176.600 -0.046 0.000 0.992 148 E CA -0.436 55.945 56.400 -0.033 0.000 0.790 148 E CB 1.087 30.763 29.700 -0.040 0.000 1.248 148 E HN 0.545 nan 8.360 nan 0.000 0.447 149 L N 3.758 124.950 121.223 -0.051 0.000 2.334 149 L HA 0.668 5.008 4.340 -0.001 0.000 0.273 149 L C -2.025 174.767 176.870 -0.131 0.000 1.013 149 L CA -2.279 52.521 54.840 -0.067 0.000 0.816 149 L CB 1.893 43.938 42.059 -0.022 0.000 1.278 149 L HN 0.485 nan 8.230 nan 0.000 0.431 150 P HA 0.114 nan 4.420 nan 0.000 0.271 150 P C -1.393 175.713 177.300 -0.323 0.000 1.218 150 P CA -0.287 62.554 63.100 -0.433 0.000 0.780 150 P CB 0.672 31.851 31.700 -0.868 0.000 0.901 151 K N 2.479 122.769 120.400 -0.182 0.000 2.203 151 K HA 0.492 4.811 4.320 -0.001 0.000 0.251 151 K C -2.558 174.129 176.600 0.144 0.000 0.944 151 K CA -2.477 53.827 56.287 0.029 0.000 0.829 151 K CB 0.337 32.847 32.500 0.017 0.000 1.125 151 K HN 0.238 nan 8.250 nan 0.000 0.430 152 P HA -0.024 nan 4.420 nan 0.000 0.264 152 P C -0.211 177.183 177.300 0.156 0.000 1.183 152 P CA 0.364 63.621 63.100 0.261 0.000 0.763 152 P CB 0.610 32.407 31.700 0.161 0.000 0.807 153 S N 0.964 116.759 115.700 0.158 0.000 2.790 153 S HA 0.327 4.797 4.470 -0.001 0.000 0.292 153 S C 0.399 175.067 174.600 0.112 0.000 1.197 153 S CA -0.551 57.714 58.200 0.109 0.000 0.851 153 S CB 0.522 63.775 63.200 0.089 0.000 1.217 153 S HN 0.160 nan 8.310 nan 0.000 0.526 154 D N 1.554 122.009 120.400 0.092 0.000 2.263 154 D HA 0.136 4.775 4.640 -0.001 0.000 0.208 154 D C 0.793 177.163 176.300 0.118 0.000 0.971 154 D CA 1.878 55.932 54.000 0.090 0.000 0.867 154 D CB -0.088 40.754 40.800 0.070 0.000 0.929 154 D HN 0.715 nan 8.370 nan 0.000 0.492 155 S N -2.197 113.590 115.700 0.147 0.000 2.547 155 S HA 0.215 4.684 4.470 -0.001 0.000 0.270 155 S C 0.315 175.074 174.600 0.264 0.000 1.150 155 S CA -0.955 57.364 58.200 0.199 0.000 0.850 155 S CB 0.713 64.018 63.200 0.174 0.000 1.118 155 S HN 0.006 nan 8.310 nan 0.000 0.461 156 Y N 2.678 123.093 120.300 0.192 0.000 2.114 156 Y HA -0.113 4.437 4.550 -0.001 0.000 0.282 156 Y C 2.535 178.567 175.900 0.219 0.000 1.165 156 Y CA 2.926 61.168 58.100 0.236 0.000 1.148 156 Y CB -0.825 37.766 38.460 0.219 0.000 0.972 156 Y HN 0.950 nan 8.280 nan 0.000 0.504 157 A N -0.020 123.008 122.820 0.347 0.000 1.883 157 A HA -0.283 4.037 4.320 -0.001 0.000 0.217 157 A C 2.257 179.967 177.584 0.210 0.000 1.186 157 A CA 2.049 54.252 52.037 0.277 0.000 0.624 157 A CB -0.991 18.168 19.000 0.266 0.000 0.822 157 A HN 0.671 nan 8.150 nan 0.000 0.444 158 E N -0.328 119.968 120.200 0.161 0.000 2.047 158 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 158 E C 2.184 178.815 176.600 0.052 0.000 0.987 158 E CA 1.246 57.711 56.400 0.108 0.000 0.799 158 E CB -0.121 29.635 29.700 0.093 0.000 0.752 158 E HN 0.527 nan 8.360 nan 0.000 0.449 159 S N 0.213 115.933 115.700 0.032 0.000 2.374 159 S HA -0.185 4.284 4.470 -0.001 0.000 0.227 159 S C 1.499 176.002 174.600 -0.162 0.000 1.037 159 S CA 1.410 59.563 58.200 -0.078 0.000 1.024 159 S CB -0.463 62.672 63.200 -0.108 0.000 0.861 159 S HN 0.426 nan 8.310 nan 0.000 0.456 160 F N 1.939 121.729 119.950 -0.267 0.000 2.084 160 F HA -0.037 4.489 4.527 -0.001 0.000 0.296 160 F C 1.857 177.583 175.800 -0.123 0.000 1.111 160 F CA 1.295 59.140 58.000 -0.259 0.000 1.224 160 F CB -0.263 38.569 39.000 -0.280 0.000 0.991 160 F HN 0.078 nan 8.300 nan 0.000 0.471 161 L N 0.301 121.424 121.223 -0.167 0.000 2.083 161 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 161 L C 2.093 178.878 176.870 -0.143 0.000 1.083 161 L CA 1.151 55.894 54.840 -0.161 0.000 0.752 161 L CB -0.851 41.309 42.059 0.168 0.000 0.899 161 L HN 0.207 nan 8.230 nan 0.000 0.433 162 N N 0.293 118.935 118.700 -0.097 0.000 2.142 162 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 162 N C 1.857 177.300 175.510 -0.113 0.000 1.023 162 N CA 1.517 54.533 53.050 -0.056 0.000 0.852 162 N CB -0.268 38.198 38.487 -0.035 0.000 0.998 162 N HN 0.278 nan 8.380 nan 0.000 0.424 163 A N 0.599 123.295 122.820 -0.205 0.000 1.929 163 A HA 0.143 4.462 4.320 -0.001 0.000 0.216 163 A C 2.292 179.722 177.584 -0.256 0.000 1.176 163 A CA 1.654 53.567 52.037 -0.207 0.000 0.628 163 A CB -0.797 18.063 19.000 -0.233 0.000 0.816 163 A HN 0.292 nan 8.150 nan 0.000 0.444 164 A N -0.888 121.634 122.820 -0.496 0.000 1.858 164 A HA 0.010 4.329 4.320 -0.001 0.000 0.216 164 A C 1.834 179.176 177.584 -0.403 0.000 1.190 164 A CA 1.654 53.337 52.037 -0.589 0.000 0.617 164 A CB -0.692 17.585 19.000 -1.205 0.000 0.827 164 A HN 0.466 nan 8.150 nan 0.000 0.443 165 F N -0.890 118.955 119.950 -0.175 0.000 2.664 165 F HA 0.321 4.847 4.527 -0.001 0.000 0.296 165 F C 1.959 177.732 175.800 -0.045 0.000 1.125 165 F CA 0.371 58.318 58.000 -0.088 0.000 1.444 165 F CB -0.409 38.478 39.000 -0.189 0.000 1.114 165 F HN 0.384 nan 8.300 nan 0.000 0.576 166 G N 1.330 110.174 108.800 0.073 0.000 2.176 166 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.252 166 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.252 166 G C 0.296 175.220 174.900 0.041 0.000 1.024 166 G CA 0.473 45.595 45.100 0.038 0.000 0.755 166 G HN 0.590 nan 8.290 nan 0.000 0.507 167 R N -2.344 118.187 120.500 0.051 0.000 2.846 167 R HA 0.815 5.154 4.340 -0.001 0.000 0.263 167 R C -0.858 175.451 176.300 0.016 0.000 1.080 167 R CA -1.292 54.822 56.100 0.023 0.000 0.961 167 R CB 0.861 31.165 30.300 0.007 0.000 1.231 167 R HN -0.020 nan 8.270 nan 0.000 0.465 168 K N 0.902 121.303 120.400 0.002 0.000 2.276 168 K HA 0.409 4.729 4.320 -0.001 0.000 0.285 168 K C -0.573 176.025 176.600 -0.004 0.000 1.062 168 K CA 0.044 56.333 56.287 0.003 0.000 0.918 168 K CB 1.439 33.940 32.500 0.000 0.000 1.055 168 K HN 0.669 nan 8.250 nan 0.000 0.477 169 A N 2.943 125.770 122.820 0.013 0.000 2.445 169 A HA 0.236 4.555 4.320 -0.001 0.000 0.242 169 A C 0.284 177.870 177.584 0.003 0.000 1.075 169 A CA -0.178 51.863 52.037 0.007 0.000 0.777 169 A CB -0.154 18.879 19.000 0.055 0.000 1.013 169 A HN 0.839 nan 8.150 nan 0.000 0.493 170 T N -0.454 114.092 114.554 -0.012 0.000 2.828 170 T HA 0.215 4.564 4.350 -0.001 0.000 0.290 170 T C 1.086 175.794 174.700 0.014 0.000 1.019 170 T CA 0.218 62.315 62.100 -0.006 0.000 1.031 170 T CB 0.729 69.585 68.868 -0.020 0.000 1.001 170 T HN 0.761 nan 8.240 nan 0.000 0.531 171 K N 0.623 121.030 120.400 0.013 0.000 2.074 171 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 171 K C 1.870 178.483 176.600 0.023 0.000 1.048 171 K CA 2.038 58.337 56.287 0.020 0.000 0.926 171 K CB -0.225 32.282 32.500 0.012 0.000 0.713 171 K HN 0.703 nan 8.250 nan 0.000 0.444 172 E N 0.711 120.917 120.200 0.011 0.000 2.106 172 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 172 E C 1.840 178.458 176.600 0.030 0.000 0.984 172 E CA 1.494 57.901 56.400 0.011 0.000 0.806 172 E CB 0.009 29.706 29.700 -0.005 0.000 0.750 172 E HN 0.433 nan 8.360 nan 0.000 0.458 173 E N 0.261 120.482 120.200 0.034 0.000 2.051 173 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 173 E C 2.059 178.728 176.600 0.116 0.000 0.991 173 E CA 1.102 57.543 56.400 0.068 0.000 0.799 173 E CB -0.192 29.531 29.700 0.038 0.000 0.748 173 E HN 0.233 nan 8.360 nan 0.000 0.449 174 I N 1.483 122.113 120.570 0.101 0.000 2.208 174 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 174 I C 1.809 177.996 176.117 0.117 0.000 1.097 174 I CA 1.144 62.518 61.300 0.123 0.000 1.363 174 I CB -0.233 37.826 38.000 0.097 0.000 1.051 174 I HN 0.050 nan 8.210 nan 0.000 0.413 175 D N 0.893 121.340 120.400 0.079 0.000 2.117 175 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 175 D C 2.278 178.613 176.300 0.058 0.000 0.982 175 D CA 1.533 55.567 54.000 0.057 0.000 0.828 175 D CB -0.244 40.573 40.800 0.027 0.000 0.967 175 D HN 0.347 nan 8.370 nan 0.000 0.464 176 A N 0.579 123.441 122.820 0.069 0.000 1.877 176 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 176 A C 2.152 179.819 177.584 0.138 0.000 1.186 176 A CA 1.722 53.805 52.037 0.077 0.000 0.620 176 A CB -0.547 18.505 19.000 0.086 0.000 0.822 176 A HN 0.160 nan 8.150 nan 0.000 0.443 177 M N 0.379 120.103 119.600 0.208 0.000 2.117 177 M HA -0.146 4.334 4.480 -0.001 0.000 0.262 177 M C 1.732 178.167 176.300 0.224 0.000 1.065 177 M CA 2.171 57.644 55.300 0.287 0.000 1.114 177 M CB -0.803 32.012 32.600 0.359 0.000 1.361 177 M HN 0.536 nan 8.290 nan 0.000 0.408 178 N N -1.261 117.542 118.700 0.172 0.000 2.104 178 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 178 N C 1.340 176.899 175.510 0.081 0.000 1.024 178 N CA 2.263 55.397 53.050 0.140 0.000 0.853 178 N CB -0.271 38.283 38.487 0.112 0.000 1.008 178 N HN 0.444 nan 8.380 nan 0.000 0.424 179 T N -0.258 114.313 114.554 0.028 0.000 2.777 179 T HA -0.021 4.328 4.350 -0.001 0.000 0.266 179 T C 1.862 176.484 174.700 -0.129 0.000 1.040 179 T CA 1.184 63.239 62.100 -0.075 0.000 1.141 179 T CB -0.661 68.123 68.868 -0.140 0.000 0.868 179 T HN 0.430 nan 8.240 nan 0.000 0.444 180 A N 1.531 124.334 122.820 -0.029 0.000 1.903 180 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 180 A C 2.299 179.997 177.584 0.190 0.000 1.191 180 A CA 1.507 53.614 52.037 0.117 0.000 0.638 180 A CB -1.039 18.200 19.000 0.399 0.000 0.823 180 A HN 0.489 nan 8.150 nan 0.000 0.451 181 L N -0.914 120.418 121.223 0.183 0.000 2.012 181 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 181 L C 2.561 179.494 176.870 0.106 0.000 1.073 181 L CA 1.626 56.562 54.840 0.160 0.000 0.748 181 L CB -0.533 41.624 42.059 0.162 0.000 0.891 181 L HN 0.398 nan 8.230 nan 0.000 0.431 182 I N -0.532 120.084 120.570 0.076 0.000 2.252 182 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 182 I C 2.412 178.611 176.117 0.136 0.000 1.102 182 I CA 1.236 62.603 61.300 0.113 0.000 1.385 182 I CB -0.167 37.881 38.000 0.081 0.000 1.064 182 I HN 0.206 nan 8.210 nan 0.000 0.414 183 L N -0.776 120.410 121.223 -0.062 0.000 2.083 183 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 183 L C 1.837 178.672 176.870 -0.058 0.000 1.083 183 L CA 1.544 56.262 54.840 -0.203 0.000 0.752 183 L CB -0.432 41.209 42.059 -0.697 0.000 0.899 183 L HN 0.289 nan 8.230 nan 0.000 0.433 184 Y N -1.032 119.288 120.300 0.033 0.000 2.461 184 Y HA -0.029 4.521 4.550 -0.001 0.000 0.277 184 Y C 2.350 178.235 175.900 -0.026 0.000 1.182 184 Y CA -0.380 57.693 58.100 -0.046 0.000 1.276 184 Y CB 0.094 38.460 38.460 -0.156 0.000 1.087 184 Y HN 0.094 nan 8.280 nan 0.000 0.519 185 T N -0.275 114.338 114.554 0.099 0.000 2.665 185 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 185 T C 0.294 174.761 174.700 -0.388 0.000 1.035 185 T CA 1.809 63.759 62.100 -0.250 0.000 1.151 185 T CB -0.175 68.397 68.868 -0.493 0.000 0.862 185 T HN 0.281 nan 8.240 nan 0.000 0.438 186 D N -2.097 118.204 120.400 -0.165 0.000 2.648 186 D HA 0.266 4.906 4.640 -0.001 0.000 0.244 186 D C -1.141 175.420 176.300 0.435 0.000 1.244 186 D CA -0.651 53.343 54.000 -0.010 0.000 0.772 186 D CB 1.034 41.673 40.800 -0.269 0.000 1.379 186 D HN 0.127 nan 8.370 nan 0.000 0.428 187 H N 2.338 121.578 119.070 0.282 0.000 3.237 187 H HA 0.162 4.717 4.556 -0.001 0.000 0.224 187 H C 0.283 175.755 175.328 0.240 0.000 1.370 187 H CA 0.292 56.537 56.048 0.328 0.000 1.112 187 H CB 0.356 30.343 29.762 0.374 0.000 2.482 187 H HN 0.696 nan 8.280 nan 0.000 0.561 188 E N -0.279 120.034 120.200 0.189 0.000 2.952 188 E HA -0.260 4.090 4.350 -0.001 0.000 0.355 188 E C -0.662 175.841 176.600 -0.163 0.000 1.430 188 E CA 1.840 58.281 56.400 0.070 0.000 1.310 188 E CB -1.138 28.576 29.700 0.022 0.000 1.735 188 E HN 0.186 nan 8.360 nan 0.000 0.535 189 V N -0.122 119.741 119.914 -0.085 0.000 2.326 189 V HA 0.544 4.663 4.120 -0.001 0.000 0.254 189 V C -2.027 174.053 176.094 -0.024 0.000 1.022 189 V CA -0.685 61.556 62.300 -0.099 0.000 1.074 189 V CB 0.394 32.159 31.823 -0.097 0.000 1.305 189 V HN 0.289 nan 8.190 nan 0.000 0.506 190 P HA 0.290 nan 4.420 nan 0.000 0.275 190 P C 1.280 178.527 177.300 -0.088 0.000 1.270 190 P CA 0.510 63.608 63.100 -0.004 0.000 0.791 190 P CB 1.223 33.020 31.700 0.161 0.000 1.089 191 A N 0.796 123.435 122.820 -0.301 0.000 1.917 191 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 191 A C 2.328 179.889 177.584 -0.039 0.000 1.182 191 A CA 2.694 54.611 52.037 -0.201 0.000 0.633 191 A CB -1.839 17.003 19.000 -0.263 0.000 0.819 191 A HN 0.692 nan 8.150 nan 0.000 0.448 192 S N -0.812 114.992 115.700 0.174 0.000 2.348 192 S HA -0.161 4.309 4.470 -0.001 0.000 0.221 192 S C 1.878 176.452 174.600 -0.043 0.000 1.033 192 S CA 1.900 60.193 58.200 0.155 0.000 1.010 192 S CB -1.374 62.075 63.200 0.415 0.000 0.891 192 S HN 0.504 nan 8.310 nan 0.000 0.442 193 T N 2.145 116.806 114.554 0.178 0.000 2.788 193 T HA -0.070 4.279 4.350 -0.001 0.000 0.268 193 T C 1.985 176.716 174.700 0.051 0.000 1.044 193 T CA 1.859 64.055 62.100 0.160 0.000 1.139 193 T CB -0.991 67.983 68.868 0.177 0.000 0.867 193 T HN 0.571 nan 8.240 nan 0.000 0.454 194 T N 2.005 116.544 114.554 -0.026 0.000 2.708 194 T HA -0.010 4.340 4.350 -0.001 0.000 0.266 194 T C 2.449 177.069 174.700 -0.133 0.000 1.037 194 T CA 1.153 63.199 62.100 -0.090 0.000 1.146 194 T CB -0.551 68.263 68.868 -0.091 0.000 0.865 194 T HN 0.446 nan 8.240 nan 0.000 0.435 195 A N 1.412 124.152 122.820 -0.134 0.000 1.902 195 A HA 0.115 4.435 4.320 -0.001 0.000 0.217 195 A C 2.633 180.073 177.584 -0.241 0.000 1.181 195 A CA 1.857 53.793 52.037 -0.169 0.000 0.623 195 A CB -1.373 17.533 19.000 -0.156 0.000 0.818 195 A HN 0.510 nan 8.150 nan 0.000 0.443 196 G N -0.186 108.455 108.800 -0.265 0.000 2.418 196 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 196 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 196 G C 1.558 176.050 174.900 -0.680 0.000 1.158 196 G CA 1.042 45.860 45.100 -0.471 0.000 0.771 196 G HN 0.431 nan 8.290 nan 0.000 0.545 197 L N 0.197 121.212 121.223 -0.347 0.000 2.046 197 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 197 L C 3.024 179.614 176.870 -0.467 0.000 1.077 197 L CA 0.530 55.115 54.840 -0.425 0.000 0.747 197 L CB -0.465 41.370 42.059 -0.374 0.000 0.896 197 L HN 0.099 nan 8.230 nan 0.000 0.432 198 V N 0.008 119.720 119.914 -0.337 0.000 2.287 198 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 198 V C 2.760 178.712 176.094 -0.237 0.000 1.053 198 V CA 1.900 64.047 62.300 -0.255 0.000 1.027 198 V CB -1.001 30.712 31.823 -0.182 0.000 0.646 198 V HN 0.502 nan 8.190 nan 0.000 0.447 199 A N 0.598 123.257 122.820 -0.269 0.000 1.883 199 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 199 A C 2.350 179.804 177.584 -0.216 0.000 1.186 199 A CA 2.403 54.303 52.037 -0.229 0.000 0.624 199 A CB -0.831 18.020 19.000 -0.248 0.000 0.822 199 A HN 0.741 nan 8.150 nan 0.000 0.444 200 V N -1.214 118.496 119.914 -0.340 0.000 3.041 200 V HA -0.078 4.041 4.120 -0.001 0.000 0.260 200 V C 2.184 178.171 176.094 -0.177 0.000 1.105 200 V CA 2.027 64.191 62.300 -0.227 0.000 1.125 200 V CB -1.060 30.563 31.823 -0.333 0.000 0.730 200 V HN 0.708 nan 8.190 nan 0.000 0.479 201 S N 1.720 117.315 115.700 -0.175 0.000 2.507 201 S HA -0.154 4.316 4.470 -0.001 0.000 0.235 201 S C 1.829 176.416 174.600 -0.022 0.000 0.988 201 S CA 1.350 59.530 58.200 -0.033 0.000 0.944 201 S CB -1.093 62.080 63.200 -0.045 0.000 0.762 201 S HN 0.915 nan 8.310 nan 0.000 0.526 202 T N -0.458 114.074 114.554 -0.037 0.000 3.129 202 T HA 0.349 4.699 4.350 -0.001 0.000 0.251 202 T C 0.878 175.602 174.700 0.040 0.000 1.117 202 T CA 0.263 62.362 62.100 -0.002 0.000 1.034 202 T CB -0.874 67.989 68.868 -0.008 0.000 0.968 202 T HN 0.550 nan 8.240 nan 0.000 0.526 203 L N 0.072 121.325 121.223 0.050 0.000 4.351 203 L HA -0.179 4.161 4.340 -0.001 0.000 0.410 203 L C 0.784 177.878 176.870 0.375 0.000 1.150 203 L CA 0.050 54.999 54.840 0.182 0.000 0.961 203 L CB -2.887 39.270 42.059 0.163 0.000 2.130 203 L HN 0.423 nan 8.230 nan 0.000 0.787 204 S N 0.989 116.832 115.700 0.238 0.000 2.576 204 S HA 0.162 4.632 4.470 -0.001 0.000 0.272 204 S C 0.535 175.332 174.600 0.328 0.000 1.352 204 S CA -0.001 58.322 58.200 0.205 0.000 1.021 204 S CB 0.550 63.785 63.200 0.058 0.000 0.887 204 S HN 0.434 nan 8.310 nan 0.000 0.542 205 D N 2.630 123.073 120.400 0.072 0.000 2.360 205 D HA -0.035 4.605 4.640 -0.001 0.000 0.242 205 D C 1.315 177.299 176.300 -0.526 0.000 1.184 205 D CA -0.457 53.292 54.000 -0.418 0.000 0.930 205 D CB 0.416 40.947 40.800 -0.449 0.000 1.161 205 D HN 0.577 nan 8.370 nan 0.000 0.447 206 M N 1.073 119.900 119.600 -1.288 0.000 2.108 206 M HA -0.262 4.218 4.480 -0.001 0.000 0.257 206 M C 1.489 177.519 176.300 -0.450 0.000 1.071 206 M CA 1.685 56.552 55.300 -0.722 0.000 1.093 206 M CB -0.494 31.477 32.600 -1.049 0.000 1.345 206 M HN 0.527 nan 8.290 nan 0.000 0.403 207 Y N -1.092 119.013 120.300 -0.326 0.000 2.242 207 Y HA -0.076 4.474 4.550 -0.001 0.000 0.291 207 Y C 2.627 178.466 175.900 -0.103 0.000 1.137 207 Y CA 1.431 59.445 58.100 -0.143 0.000 1.181 207 Y CB -1.156 37.219 38.460 -0.142 0.000 0.989 207 Y HN 0.241 nan 8.280 nan 0.000 0.527 208 S N -0.005 115.694 115.700 -0.000 0.000 2.368 208 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 208 S C 2.454 176.980 174.600 -0.124 0.000 1.030 208 S CA 1.192 59.363 58.200 -0.049 0.000 0.999 208 S CB -1.033 62.135 63.200 -0.052 0.000 0.844 208 S HN 0.670 nan 8.310 nan 0.000 0.459 209 G N 1.840 110.523 108.800 -0.194 0.000 2.476 209 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 209 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 209 G C 1.328 176.121 174.900 -0.178 0.000 1.164 209 G CA 0.936 45.789 45.100 -0.412 0.000 0.768 209 G HN 0.505 nan 8.290 nan 0.000 0.560 210 I N 0.794 121.408 120.570 0.074 0.000 2.226 210 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 210 I C 3.005 179.049 176.117 -0.121 0.000 1.100 210 I CA 1.530 62.871 61.300 0.068 0.000 1.374 210 I CB -0.590 37.550 38.000 0.232 0.000 1.057 210 I HN 0.104 nan 8.210 nan 0.000 0.413 211 T N 0.840 115.356 114.554 -0.065 0.000 2.684 211 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 211 T C 2.084 176.693 174.700 -0.151 0.000 1.036 211 T CA 1.570 63.624 62.100 -0.076 0.000 1.148 211 T CB -0.389 68.457 68.868 -0.037 0.000 0.863 211 T HN 0.494 nan 8.240 nan 0.000 0.436 212 A N 1.428 124.136 122.820 -0.188 0.000 1.902 212 A HA 0.154 4.473 4.320 -0.001 0.000 0.217 212 A C 2.655 180.066 177.584 -0.289 0.000 1.181 212 A CA 1.859 53.769 52.037 -0.212 0.000 0.623 212 A CB -1.117 17.752 19.000 -0.219 0.000 0.818 212 A HN 0.515 nan 8.150 nan 0.000 0.443 213 A N -0.184 122.356 122.820 -0.467 0.000 1.902 213 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 213 A C 2.159 179.348 177.584 -0.658 0.000 1.181 213 A CA 1.506 53.073 52.037 -0.783 0.000 0.623 213 A CB -0.657 17.299 19.000 -1.740 0.000 0.818 213 A HN 0.472 nan 8.150 nan 0.000 0.443 214 L N -0.633 120.274 121.223 -0.528 0.000 2.042 214 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 214 L C 3.092 179.888 176.870 -0.124 0.000 1.076 214 L CA 1.144 55.874 54.840 -0.183 0.000 0.749 214 L CB -0.598 41.426 42.059 -0.059 0.000 0.893 214 L HN 0.439 nan 8.230 nan 0.000 0.432 215 A N -0.063 122.677 122.820 -0.132 0.000 1.940 215 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 215 A C 2.495 180.038 177.584 -0.070 0.000 1.176 215 A CA 2.039 54.023 52.037 -0.088 0.000 0.631 215 A CB -0.684 18.264 19.000 -0.088 0.000 0.814 215 A HN 0.435 nan 8.150 nan 0.000 0.446 216 A N -0.932 121.841 122.820 -0.078 0.000 1.898 216 A HA 0.123 4.442 4.320 -0.001 0.000 0.214 216 A C 2.063 179.680 177.584 0.056 0.000 1.183 216 A CA 1.385 53.419 52.037 -0.005 0.000 0.622 216 A CB -0.620 18.379 19.000 -0.001 0.000 0.824 216 A HN 0.581 nan 8.150 nan 0.000 0.444 217 L N 0.402 121.607 121.223 -0.030 0.000 2.043 217 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 217 L C 2.321 179.066 176.870 -0.208 0.000 1.075 217 L CA 2.608 57.293 54.840 -0.258 0.000 0.752 217 L CB -0.497 41.404 42.059 -0.263 0.000 0.891 217 L HN 0.495 nan 8.230 nan 0.000 0.432 218 K N -0.485 119.853 120.400 -0.104 0.000 2.113 218 K HA -0.098 4.222 4.320 -0.001 0.000 0.208 218 K C 0.980 177.560 176.600 -0.033 0.000 1.047 218 K CA 0.871 57.117 56.287 -0.068 0.000 0.928 218 K CB -0.576 31.896 32.500 -0.046 0.000 0.716 218 K HN 0.479 nan 8.250 nan 0.000 0.446 219 G N 1.122 109.920 108.800 -0.003 0.000 2.491 219 G HA2 0.049 4.008 3.960 -0.001 0.000 0.242 219 G HA3 0.049 4.008 3.960 -0.001 0.000 0.242 219 G C -1.777 173.150 174.900 0.044 0.000 1.266 219 G CA -1.097 44.016 45.100 0.023 0.000 0.844 219 G HN 0.139 nan 8.290 nan 0.000 0.571 220 P HA -0.088 nan 4.420 nan 0.000 0.222 220 P C 1.690 179.038 177.300 0.079 0.000 1.147 220 P CA 0.781 63.913 63.100 0.053 0.000 0.790 220 P CB 0.254 31.976 31.700 0.037 0.000 0.780 221 L N -2.582 118.689 121.223 0.081 0.000 2.418 221 L HA -0.004 4.336 4.340 -0.001 0.000 0.218 221 L C 2.205 179.166 176.870 0.153 0.000 1.125 221 L CA 0.662 55.554 54.840 0.088 0.000 0.835 221 L CB -0.639 41.448 42.059 0.046 0.000 0.953 221 L HN 0.156 nan 8.230 nan 0.000 0.454 222 H N -0.561 118.533 119.070 0.040 0.000 3.980 222 H HA 0.273 4.829 4.556 -0.001 0.000 0.225 222 H C 1.497 176.880 175.328 0.092 0.000 1.531 222 H CA 0.351 56.434 56.048 0.057 0.000 1.357 222 H CB -0.120 29.646 29.762 0.006 0.000 0.873 222 H HN -0.143 nan 8.280 nan 0.000 0.645 223 G N -0.741 107.923 108.800 -0.227 0.000 2.448 223 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.219 223 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.219 223 G C 1.575 176.472 174.900 -0.005 0.000 1.127 223 G CA 0.713 45.677 45.100 -0.228 0.000 0.766 223 G HN 0.652 nan 8.290 nan 0.000 0.552 224 G N 1.086 109.876 108.800 -0.016 0.000 2.499 224 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.221 224 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.221 224 G C 1.882 176.829 174.900 0.078 0.000 1.109 224 G CA 1.294 46.412 45.100 0.031 0.000 0.749 224 G HN 0.628 nan 8.290 nan 0.000 0.568 225 A N 0.840 123.731 122.820 0.117 0.000 2.125 225 A HA 0.312 4.631 4.320 -0.001 0.000 0.219 225 A C 2.677 180.339 177.584 0.131 0.000 1.156 225 A CA 1.822 53.934 52.037 0.125 0.000 0.671 225 A CB -0.446 18.654 19.000 0.167 0.000 0.794 225 A HN 0.759 nan 8.150 nan 0.000 0.459 226 A N -1.017 121.914 122.820 0.184 0.000 2.121 226 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 226 A C 1.954 179.689 177.584 0.252 0.000 1.154 226 A CA 1.559 53.731 52.037 0.225 0.000 0.679 226 A CB -0.199 18.993 19.000 0.320 0.000 0.795 226 A HN 0.601 nan 8.150 nan 0.000 0.458 227 E N -1.324 118.982 120.200 0.177 0.000 2.290 227 E HA 0.192 4.542 4.350 -0.001 0.000 0.199 227 E C 2.131 178.747 176.600 0.028 0.000 0.912 227 E CA 0.570 57.052 56.400 0.136 0.000 0.924 227 E CB 0.153 29.881 29.700 0.046 0.000 0.901 227 E HN 0.501 nan 8.360 nan 0.000 0.487 228 A N 1.343 124.171 122.820 0.012 0.000 1.969 228 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 228 A C 2.253 179.765 177.584 -0.119 0.000 1.169 228 A CA 1.508 53.530 52.037 -0.026 0.000 0.635 228 A CB -0.336 18.672 19.000 0.014 0.000 0.810 228 A HN 0.276 nan 8.150 nan 0.000 0.445 229 A N 0.050 122.771 122.820 -0.165 0.000 1.845 229 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 229 A C 2.157 179.137 177.584 -1.007 0.000 1.195 229 A CA 1.501 53.290 52.037 -0.414 0.000 0.616 229 A CB -0.678 18.148 19.000 -0.289 0.000 0.832 229 A HN 0.591 nan 8.150 nan 0.000 0.443 230 I N -0.463 119.666 120.570 -0.735 0.000 2.361 230 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 230 I C 2.558 178.395 176.117 -0.465 0.000 1.133 230 I CA 1.215 62.090 61.300 -0.708 0.000 1.413 230 I CB -0.081 37.889 38.000 -0.049 0.000 1.073 230 I HN 0.333 nan 8.210 nan 0.000 0.424 231 A N 0.042 122.690 122.820 -0.286 0.000 1.972 231 A HA -0.268 4.052 4.320 -0.001 0.000 0.219 231 A C 2.143 179.598 177.584 -0.215 0.000 1.169 231 A CA 1.719 53.658 52.037 -0.164 0.000 0.635 231 A CB -0.572 18.381 19.000 -0.077 0.000 0.810 231 A HN 0.626 nan 8.150 nan 0.000 0.446 232 Q N -1.128 118.453 119.800 -0.365 0.000 2.084 232 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 232 Q C 1.765 177.472 176.000 -0.489 0.000 0.978 232 Q CA 1.649 57.207 55.803 -0.408 0.000 0.844 232 Q CB -0.403 28.081 28.738 -0.423 0.000 0.898 232 Q HN 0.726 nan 8.270 nan 0.000 0.426 233 F N 0.974 120.725 119.950 -0.331 0.000 2.146 233 F HA -0.120 4.406 4.527 -0.001 0.000 0.298 233 F C 1.929 177.597 175.800 -0.221 0.000 1.096 233 F CA 0.954 58.770 58.000 -0.308 0.000 1.275 233 F CB -0.986 37.878 39.000 -0.227 0.000 1.008 233 F HN 0.078 nan 8.300 nan 0.000 0.480 234 D N 0.142 120.542 120.400 -0.000 0.000 2.144 234 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 234 D C 2.001 178.282 176.300 -0.033 0.000 0.984 234 D CA 1.339 55.339 54.000 -0.001 0.000 0.834 234 D CB -0.067 40.737 40.800 0.005 0.000 0.955 234 D HN 0.327 nan 8.370 nan 0.000 0.465 235 E N -0.402 119.750 120.200 -0.080 0.000 2.110 235 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 235 E C 2.308 178.854 176.600 -0.089 0.000 0.988 235 E CA 0.633 57.006 56.400 -0.045 0.000 0.804 235 E CB 0.013 29.728 29.700 0.024 0.000 0.745 235 E HN 0.450 nan 8.360 nan 0.000 0.458 236 I N 0.274 120.696 120.570 -0.246 0.000 2.252 236 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 236 I C 1.469 177.547 176.117 -0.065 0.000 1.102 236 I CA 0.717 61.883 61.300 -0.224 0.000 1.385 236 I CB 0.026 37.816 38.000 -0.349 0.000 1.064 236 I HN 0.028 nan 8.210 nan 0.000 0.414 237 K N -0.123 120.250 120.400 -0.045 0.000 3.658 237 K HA -0.262 4.057 4.320 -0.001 0.000 0.372 237 K C 0.076 176.678 176.600 0.002 0.000 0.598 237 K CA 2.038 58.323 56.287 -0.004 0.000 1.635 237 K CB -1.292 31.215 32.500 0.012 0.000 1.178 237 K HN 0.527 nan 8.250 nan 0.000 0.470 238 D N -0.864 119.536 120.400 -0.000 0.000 2.936 238 D HA 0.387 5.026 4.640 -0.001 0.000 0.238 238 D C -2.158 174.147 176.300 0.008 0.000 1.248 238 D CA -1.856 52.151 54.000 0.010 0.000 0.903 238 D CB 1.829 42.642 40.800 0.023 0.000 1.544 238 D HN -0.212 nan 8.370 nan 0.000 0.543 239 P HA -0.083 nan 4.420 nan 0.000 0.218 239 P C 1.128 178.452 177.300 0.040 0.000 1.148 239 P CA 1.526 64.633 63.100 0.012 0.000 0.822 239 P CB 0.137 31.841 31.700 0.007 0.000 0.784 240 A N -1.002 121.843 122.820 0.042 0.000 1.986 240 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 240 A C 1.919 179.537 177.584 0.057 0.000 1.171 240 A CA 1.875 53.944 52.037 0.053 0.000 0.640 240 A CB -1.307 17.720 19.000 0.044 0.000 0.811 240 A HN 0.081 nan 8.150 nan 0.000 0.451 241 M N -0.584 119.048 119.600 0.053 0.000 2.659 241 M HA 0.079 4.558 4.480 -0.001 0.000 0.243 241 M C 1.726 178.082 176.300 0.092 0.000 1.111 241 M CA 0.099 55.441 55.300 0.071 0.000 1.070 241 M CB -0.773 31.871 32.600 0.073 0.000 1.525 241 M HN 0.186 nan 8.290 nan 0.000 0.517 242 V N -0.089 119.862 119.914 0.062 0.000 2.237 242 V HA -0.290 3.830 4.120 -0.001 0.000 0.245 242 V C 2.315 178.385 176.094 -0.039 0.000 1.046 242 V CA 2.182 64.515 62.300 0.054 0.000 1.007 242 V CB -0.652 31.211 31.823 0.068 0.000 0.638 242 V HN 0.501 nan 8.190 nan 0.000 0.445 243 E N 0.107 120.161 120.200 -0.245 0.000 2.097 243 E HA -0.313 4.036 4.350 -0.001 0.000 0.196 243 E C 2.349 178.863 176.600 -0.144 0.000 1.000 243 E CA 1.919 58.003 56.400 -0.526 0.000 0.804 243 E CB -0.153 29.373 29.700 -0.291 0.000 0.740 243 E HN 0.511 nan 8.360 nan 0.000 0.454 244 K N -0.313 120.081 120.400 -0.010 0.000 2.026 244 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 244 K C 1.978 178.621 176.600 0.071 0.000 1.048 244 K CA 1.513 57.818 56.287 0.030 0.000 0.929 244 K CB -0.417 32.114 32.500 0.051 0.000 0.713 244 K HN 0.282 nan 8.250 nan 0.000 0.439 245 W N 0.758 122.042 121.300 -0.027 0.000 2.335 245 W HA -0.282 4.378 4.660 -0.001 0.000 0.311 245 W C 1.838 178.363 176.519 0.010 0.000 1.213 245 W CA 1.850 59.196 57.345 0.001 0.000 1.274 245 W CB -0.510 28.969 29.460 0.031 0.000 1.148 245 W HN 0.132 nan 8.180 nan 0.000 0.498 246 F N 1.931 121.957 119.950 0.127 0.000 2.102 246 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 246 F C 2.153 177.828 175.800 -0.207 0.000 1.105 246 F CA 2.388 60.366 58.000 -0.036 0.000 1.239 246 F CB -0.871 38.064 39.000 -0.108 0.000 0.991 246 F HN -0.180 nan 8.300 nan 0.000 0.474 247 N N 0.570 119.181 118.700 -0.149 0.000 2.188 247 N HA -0.162 4.578 4.740 -0.001 0.000 0.184 247 N C 1.431 176.779 175.510 -0.271 0.000 1.018 247 N CA 1.537 54.453 53.050 -0.222 0.000 0.858 247 N CB -0.642 37.791 38.487 -0.090 0.000 0.989 247 N HN 0.337 nan 8.380 nan 0.000 0.426 248 D N 0.614 120.857 120.400 -0.263 0.000 2.117 248 D HA -0.034 4.605 4.640 -0.001 0.000 0.198 248 D C 1.481 177.543 176.300 -0.397 0.000 0.982 248 D CA 0.880 54.711 54.000 -0.281 0.000 0.828 248 D CB -0.147 40.508 40.800 -0.242 0.000 0.967 248 D HN 0.326 nan 8.370 nan 0.000 0.464 249 N N -0.358 117.964 118.700 -0.631 0.000 2.436 249 N HA 0.008 4.747 4.740 -0.001 0.000 0.178 249 N C 1.509 176.700 175.510 -0.531 0.000 1.026 249 N CA 0.387 53.023 53.050 -0.691 0.000 0.880 249 N CB 0.862 38.601 38.487 -1.247 0.000 1.061 249 N HN 0.124 nan 8.380 nan 0.000 0.434 250 I N 1.125 121.329 120.570 -0.610 0.000 2.900 250 I HA 0.041 4.211 4.170 -0.001 0.000 0.251 250 I C 2.173 178.038 176.117 -0.419 0.000 1.102 250 I CA 0.377 61.375 61.300 -0.504 0.000 1.457 250 I CB -0.904 36.701 38.000 -0.659 0.000 1.285 250 I HN -0.096 nan 8.210 nan 0.000 0.459 251 I N 1.616 121.849 120.570 -0.560 0.000 2.193 251 I HA -0.186 3.983 4.170 -0.001 0.000 0.240 251 I C 1.862 177.844 176.117 -0.224 0.000 1.084 251 I CA 1.503 62.595 61.300 -0.347 0.000 1.365 251 I CB -1.325 36.482 38.000 -0.322 0.000 1.064 251 I HN 0.298 nan 8.210 nan 0.000 0.410 252 N N 0.380 118.940 118.700 -0.234 0.000 2.356 252 N HA 0.051 4.791 4.740 -0.001 0.000 0.178 252 N C 1.743 177.157 175.510 -0.160 0.000 1.075 252 N CA 0.841 53.792 53.050 -0.166 0.000 0.889 252 N CB 0.221 38.624 38.487 -0.140 0.000 0.999 252 N HN 0.354 nan 8.380 nan 0.000 0.464 253 G N 1.448 110.124 108.800 -0.207 0.000 3.189 253 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.225 253 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.225 253 G C 0.484 175.293 174.900 -0.152 0.000 1.159 253 G CA -0.122 44.868 45.100 -0.184 0.000 0.763 253 G HN 0.232 nan 8.290 nan 0.000 0.549 254 K N -0.380 119.936 120.400 -0.139 0.000 3.013 254 K HA -0.292 4.027 4.320 -0.001 0.000 0.275 254 K C 0.275 176.818 176.600 -0.096 0.000 1.086 254 K CA 1.356 57.583 56.287 -0.099 0.000 0.814 254 K CB -2.345 30.115 32.500 -0.067 0.000 1.212 254 K HN 0.451 nan 8.250 nan 0.000 0.468 255 K N 1.078 121.399 120.400 -0.132 0.000 2.202 255 K HA 0.251 4.571 4.320 -0.001 0.000 0.264 255 K C 0.106 176.652 176.600 -0.091 0.000 1.010 255 K CA -0.679 55.544 56.287 -0.106 0.000 0.940 255 K CB 0.572 32.993 32.500 -0.132 0.000 0.983 255 K HN 0.166 nan 8.250 nan 0.000 0.475 256 R N 1.178 121.643 120.500 -0.059 0.000 2.539 256 R HA 0.120 4.459 4.340 -0.001 0.000 0.275 256 R C -0.346 175.947 176.300 -0.011 0.000 1.077 256 R CA -0.788 55.271 56.100 -0.067 0.000 1.097 256 R CB 0.331 30.601 30.300 -0.050 0.000 1.018 256 R HN 0.290 nan 8.270 nan 0.000 0.483 257 L N 4.143 125.343 121.223 -0.039 0.000 2.385 257 L HA 0.127 4.466 4.340 -0.001 0.000 0.281 257 L C -0.448 176.527 176.870 0.175 0.000 1.106 257 L CA 0.540 55.440 54.840 0.099 0.000 0.856 257 L CB 0.499 42.555 42.059 -0.006 0.000 1.186 257 L HN 0.479 nan 8.230 nan 0.000 0.453 258 M N 4.603 124.338 119.600 0.224 0.000 2.217 258 M HA 0.296 4.775 4.480 -0.001 0.000 0.354 258 M C 1.367 177.866 176.300 0.331 0.000 1.225 258 M CA 0.455 55.876 55.300 0.201 0.000 1.137 258 M CB 0.208 32.873 32.600 0.109 0.000 1.576 258 M HN 0.820 nan 8.290 nan 0.000 0.461 259 G N 2.504 111.496 108.800 0.321 0.000 2.157 259 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.248 259 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.248 259 G C -0.212 174.940 174.900 0.421 0.000 0.979 259 G CA -0.318 45.035 45.100 0.422 0.000 0.650 259 G HN 0.569 nan 8.290 nan 0.000 0.529 260 F N 0.442 120.464 119.950 0.121 0.000 2.522 260 F HA 0.615 5.142 4.527 -0.001 0.000 0.324 260 F C 0.864 176.688 175.800 0.040 0.000 1.077 260 F CA 0.227 58.240 58.000 0.021 0.000 0.944 260 F CB 2.324 41.297 39.000 -0.046 0.000 1.175 260 F HN 0.891 nan 8.300 nan 0.000 0.468 261 G N 2.144 111.060 108.800 0.193 0.000 2.663 261 G HA2 0.134 4.093 3.960 -0.001 0.000 0.686 261 G HA3 0.134 4.093 3.960 -0.001 0.000 0.686 261 G C -2.003 173.064 174.900 0.277 0.000 1.246 261 G CA -0.941 44.275 45.100 0.193 0.000 0.795 261 G HN 1.012 nan 8.290 nan 0.000 0.627 262 H N 0.293 119.454 119.070 0.151 0.000 3.121 262 H HA 0.368 4.924 4.556 -0.001 0.000 0.337 262 H C 1.185 176.583 175.328 0.117 0.000 1.198 262 H CA -0.191 55.958 56.048 0.168 0.000 1.274 262 H CB 1.763 31.684 29.762 0.265 0.000 1.954 262 H HN 0.664 nan 8.280 nan 0.000 0.531 263 R N 2.341 122.777 120.500 -0.108 0.000 2.096 263 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 263 R C 0.778 177.154 176.300 0.127 0.000 1.127 263 R CA 2.408 58.506 56.100 -0.003 0.000 0.968 263 R CB -0.448 29.797 30.300 -0.091 0.000 0.861 263 R HN 0.344 nan 8.270 nan 0.000 0.440 264 V N -1.240 118.868 119.914 0.323 0.000 2.627 264 V HA 0.122 4.241 4.120 -0.001 0.000 0.239 264 V C 0.261 176.399 176.094 0.073 0.000 1.077 264 V CA 0.208 62.581 62.300 0.122 0.000 1.103 264 V CB -0.520 31.255 31.823 -0.080 0.000 0.802 264 V HN 0.025 nan 8.190 nan 0.000 0.482 265 Y N 2.214 122.646 120.300 0.219 0.000 2.496 265 Y HA 0.266 4.816 4.550 -0.001 0.000 0.334 265 Y C 1.121 177.105 175.900 0.139 0.000 1.080 265 Y CA -0.388 57.748 58.100 0.059 0.000 1.355 265 Y CB 0.330 38.724 38.460 -0.110 0.000 1.193 265 Y HN 0.031 nan 8.280 nan 0.000 0.523 266 K N 2.052 122.621 120.400 0.283 0.000 2.593 266 K HA 0.221 4.541 4.320 -0.001 0.000 0.208 266 K C 0.143 176.868 176.600 0.208 0.000 1.051 266 K CA -0.031 56.416 56.287 0.267 0.000 1.111 266 K CB 0.770 33.393 32.500 0.205 0.000 0.849 266 K HN 0.703 nan 8.250 nan 0.000 0.479 267 T N -1.686 112.896 114.554 0.047 0.000 2.731 267 T HA 0.290 4.640 4.350 -0.001 0.000 0.300 267 T C -1.387 173.063 174.700 -0.417 0.000 1.283 267 T CA -0.594 61.224 62.100 -0.470 0.000 1.005 267 T CB 0.504 69.214 68.868 -0.264 0.000 1.420 267 T HN 0.107 nan 8.240 nan 0.000 0.503 268 Y N 2.408 122.308 120.300 -0.667 0.000 2.810 268 Y HA 0.150 4.699 4.550 -0.001 0.000 0.332 268 Y C 0.917 176.569 175.900 -0.414 0.000 1.243 268 Y CA 0.472 58.354 58.100 -0.362 0.000 1.537 268 Y CB 0.425 38.711 38.460 -0.290 0.000 1.265 268 Y HN 0.527 nan 8.280 nan 0.000 0.572 269 D N 8.484 128.693 120.400 -0.319 0.000 2.401 269 D HA 0.009 4.648 4.640 -0.001 0.000 0.254 269 D C -1.614 174.495 176.300 -0.318 0.000 1.192 269 D CA -1.914 51.709 54.000 -0.628 0.000 0.885 269 D CB 1.393 41.977 40.800 -0.360 0.000 1.147 269 D HN 0.331 nan 8.370 nan 0.000 0.478 270 P HA -0.122 nan 4.420 nan 0.000 0.220 270 P C 0.992 178.202 177.300 -0.150 0.000 1.148 270 P CA 0.920 63.889 63.100 -0.217 0.000 0.803 270 P CB 0.419 32.001 31.700 -0.197 0.000 0.782 271 R N 0.076 120.486 120.500 -0.149 0.000 2.090 271 R HA 0.068 4.408 4.340 -0.001 0.000 0.228 271 R C 2.601 178.918 176.300 0.028 0.000 1.110 271 R CA 1.188 57.211 56.100 -0.128 0.000 0.973 271 R CB -1.048 29.173 30.300 -0.132 0.000 0.869 271 R HN 0.110 nan 8.270 nan 0.000 0.440 272 A N 1.939 124.838 122.820 0.131 0.000 1.917 272 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 272 A C 1.856 179.622 177.584 0.304 0.000 1.182 272 A CA 1.581 53.815 52.037 0.329 0.000 0.633 272 A CB -0.328 18.824 19.000 0.253 0.000 0.819 272 A HN 0.223 nan 8.150 nan 0.000 0.448 273 K N -0.634 119.877 120.400 0.184 0.000 2.097 273 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 273 K C 1.795 178.326 176.600 -0.115 0.000 1.049 273 K CA 1.576 57.839 56.287 -0.040 0.000 0.933 273 K CB -0.356 32.033 32.500 -0.185 0.000 0.717 273 K HN 0.575 nan 8.250 nan 0.000 0.442 274 I N -0.117 120.380 120.570 -0.123 0.000 2.233 274 I HA -0.202 3.968 4.170 -0.001 0.000 0.243 274 I C 2.021 178.037 176.117 -0.168 0.000 1.093 274 I CA 1.143 62.328 61.300 -0.193 0.000 1.380 274 I CB -0.235 37.596 38.000 -0.282 0.000 1.067 274 I HN 0.035 nan 8.210 nan 0.000 0.413 275 F N 1.348 121.213 119.950 -0.142 0.000 2.126 275 F HA -0.282 4.245 4.527 -0.001 0.000 0.299 275 F C 2.676 178.371 175.800 -0.174 0.000 1.096 275 F CA 1.482 59.406 58.000 -0.126 0.000 1.255 275 F CB -0.190 38.776 39.000 -0.057 0.000 0.997 275 F HN -0.048 nan 8.300 nan 0.000 0.479 276 K N 0.437 120.730 120.400 -0.178 0.000 2.032 276 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 276 K C 2.340 178.780 176.600 -0.266 0.000 1.048 276 K CA 1.481 57.395 56.287 -0.623 0.000 0.927 276 K CB -0.704 31.204 32.500 -0.986 0.000 0.712 276 K HN 0.304 nan 8.250 nan 0.000 0.441 277 G N 1.485 110.167 108.800 -0.196 0.000 2.446 277 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 277 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 277 G C 1.516 176.328 174.900 -0.147 0.000 1.168 277 G CA 1.191 46.197 45.100 -0.157 0.000 0.771 277 G HN 0.297 nan 8.290 nan 0.000 0.551 278 I N 1.467 121.969 120.570 -0.112 0.000 2.179 278 I HA -0.176 3.993 4.170 -0.001 0.000 0.242 278 I C 3.340 179.403 176.117 -0.091 0.000 1.088 278 I CA 0.972 62.224 61.300 -0.081 0.000 1.357 278 I CB -0.387 37.590 38.000 -0.038 0.000 1.051 278 I HN 0.242 nan 8.210 nan 0.000 0.409 279 A N 0.526 123.304 122.820 -0.070 0.000 1.892 279 A HA -0.317 4.002 4.320 -0.001 0.000 0.218 279 A C 2.362 179.703 177.584 -0.405 0.000 1.188 279 A CA 2.302 54.283 52.037 -0.093 0.000 0.631 279 A CB -0.805 18.269 19.000 0.123 0.000 0.822 279 A HN 0.554 nan 8.150 nan 0.000 0.447 280 E N -0.447 119.357 120.200 -0.660 0.000 2.051 280 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 280 E C 2.106 178.477 176.600 -0.382 0.000 0.991 280 E CA 1.681 57.548 56.400 -0.890 0.000 0.799 280 E CB -0.138 29.237 29.700 -0.543 0.000 0.748 280 E HN 0.615 nan 8.360 nan 0.000 0.449 281 K N 0.184 120.443 120.400 -0.235 0.000 2.001 281 K HA -0.062 4.257 4.320 -0.001 0.000 0.208 281 K C 2.350 178.885 176.600 -0.107 0.000 1.048 281 K CA 1.028 57.231 56.287 -0.140 0.000 0.932 281 K CB -0.072 32.364 32.500 -0.106 0.000 0.715 281 K HN 0.131 nan 8.250 nan 0.000 0.437 282 L N 0.690 121.858 121.223 -0.093 0.000 2.046 282 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 282 L C 2.521 179.369 176.870 -0.037 0.000 1.077 282 L CA 1.617 56.427 54.840 -0.050 0.000 0.747 282 L CB -0.533 41.514 42.059 -0.020 0.000 0.896 282 L HN 0.367 nan 8.230 nan 0.000 0.432 283 S N -0.971 114.700 115.700 -0.050 0.000 2.428 283 S HA -0.137 4.333 4.470 -0.001 0.000 0.230 283 S C 2.108 176.748 174.600 0.067 0.000 1.014 283 S CA 0.876 59.090 58.200 0.024 0.000 0.957 283 S CB -0.441 62.784 63.200 0.041 0.000 0.784 283 S HN 0.514 nan 8.310 nan 0.000 0.499 284 S N 1.839 117.541 115.700 0.004 0.000 2.442 284 S HA 0.032 4.502 4.470 -0.001 0.000 0.236 284 S C 1.541 176.065 174.600 -0.126 0.000 1.007 284 S CA 0.446 58.576 58.200 -0.115 0.000 0.965 284 S CB -0.371 62.733 63.200 -0.161 0.000 0.773 284 S HN 0.374 nan 8.310 nan 0.000 0.504 285 K N 1.287 121.650 120.400 -0.062 0.000 2.418 285 K HA 0.253 4.572 4.320 -0.001 0.000 0.195 285 K C -0.018 176.567 176.600 -0.025 0.000 1.035 285 K CA 0.511 56.768 56.287 -0.050 0.000 1.003 285 K CB -0.023 32.452 32.500 -0.042 0.000 0.793 285 K HN 0.503 nan 8.250 nan 0.000 0.494 286 K N 1.209 121.612 120.400 0.005 0.000 2.559 286 K HA 0.186 4.505 4.320 -0.001 0.000 0.249 286 K C -2.081 174.562 176.600 0.072 0.000 0.958 286 K CA -1.728 54.576 56.287 0.030 0.000 0.901 286 K CB 2.217 34.737 32.500 0.034 0.000 1.124 286 K HN -0.269 nan 8.250 nan 0.000 0.437 287 P HA -0.284 nan 4.420 nan 0.000 0.216 287 P C 0.867 178.236 177.300 0.115 0.000 1.150 287 P CA 1.518 64.671 63.100 0.088 0.000 0.843 287 P CB 0.369 32.098 31.700 0.049 0.000 0.787 288 E N 0.252 120.505 120.200 0.087 0.000 2.107 288 E HA -0.076 4.274 4.350 -0.001 0.000 0.191 288 E C 2.045 178.707 176.600 0.103 0.000 0.982 288 E CA 1.123 57.574 56.400 0.086 0.000 0.809 288 E CB -1.598 28.144 29.700 0.071 0.000 0.756 288 E HN 0.135 nan 8.360 nan 0.000 0.459 289 V N 1.358 121.341 119.914 0.115 0.000 2.453 289 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 289 V C 2.531 178.714 176.094 0.147 0.000 1.048 289 V CA 1.882 64.259 62.300 0.128 0.000 1.049 289 V CB -1.004 30.890 31.823 0.117 0.000 0.672 289 V HN 0.318 nan 8.190 nan 0.000 0.457 290 H N 1.909 121.025 119.070 0.077 0.000 2.390 290 H HA -0.225 4.331 4.556 -0.001 0.000 0.298 290 H C 2.260 177.666 175.328 0.129 0.000 1.106 290 H CA 2.316 58.423 56.048 0.098 0.000 1.297 290 H CB -0.096 29.701 29.762 0.058 0.000 1.375 290 H HN 0.554 nan 8.280 nan 0.000 0.509 291 K N -0.142 120.287 120.400 0.048 0.000 2.217 291 K HA -0.046 4.274 4.320 -0.001 0.000 0.202 291 K C 1.803 178.375 176.600 -0.047 0.000 1.051 291 K CA 1.325 57.599 56.287 -0.023 0.000 0.952 291 K CB -0.118 32.407 32.500 0.042 0.000 0.736 291 K HN 0.203 nan 8.250 nan 0.000 0.453 292 V N 1.045 120.964 119.914 0.008 0.000 2.358 292 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 292 V C 2.251 178.268 176.094 -0.128 0.000 1.047 292 V CA 1.757 64.059 62.300 0.003 0.000 1.035 292 V CB -0.814 31.079 31.823 0.118 0.000 0.658 292 V HN 0.352 nan 8.190 nan 0.000 0.452 293 Y N 1.426 121.622 120.300 -0.174 0.000 2.114 293 Y HA -0.305 4.245 4.550 -0.001 0.000 0.282 293 Y C 2.565 178.325 175.900 -0.233 0.000 1.165 293 Y CA 2.376 60.365 58.100 -0.185 0.000 1.148 293 Y CB -0.229 38.154 38.460 -0.128 0.000 0.972 293 Y HN 0.259 nan 8.280 nan 0.000 0.504 294 E N 0.385 120.397 120.200 -0.314 0.000 2.058 294 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 294 E C 2.149 178.585 176.600 -0.272 0.000 0.997 294 E CA 1.945 58.164 56.400 -0.302 0.000 0.801 294 E CB -0.544 29.029 29.700 -0.212 0.000 0.746 294 E HN 0.636 nan 8.360 nan 0.000 0.450 295 I N 0.181 120.598 120.570 -0.254 0.000 2.163 295 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 295 I C 2.317 178.188 176.117 -0.411 0.000 1.085 295 I CA 1.297 62.448 61.300 -0.249 0.000 1.347 295 I CB -0.407 37.484 38.000 -0.182 0.000 1.044 295 I HN 0.140 nan 8.210 nan 0.000 0.408 296 A N 0.758 123.098 122.820 -0.800 0.000 1.908 296 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 296 A C 2.449 179.857 177.584 -0.294 0.000 1.181 296 A CA 2.619 54.007 52.037 -1.081 0.000 0.627 296 A CB -1.302 16.762 19.000 -1.561 0.000 0.818 296 A HN 0.550 nan 8.150 nan 0.000 0.445 297 T N -2.113 112.248 114.554 -0.322 0.000 2.904 297 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 297 T C 1.850 176.522 174.700 -0.047 0.000 1.059 297 T CA 1.556 63.575 62.100 -0.136 0.000 1.137 297 T CB -0.179 68.515 68.868 -0.290 0.000 0.879 297 T HN 0.509 nan 8.240 nan 0.000 0.467 298 K N 0.342 120.701 120.400 -0.070 0.000 2.025 298 K HA 0.043 4.363 4.320 -0.001 0.000 0.207 298 K C 2.227 178.905 176.600 0.130 0.000 1.049 298 K CA 0.907 57.204 56.287 0.016 0.000 0.933 298 K CB -0.398 32.125 32.500 0.038 0.000 0.714 298 K HN 0.223 nan 8.250 nan 0.000 0.438 299 L N 2.211 123.511 121.223 0.129 0.000 2.042 299 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 299 L C 2.211 179.187 176.870 0.178 0.000 1.076 299 L CA 1.997 56.958 54.840 0.202 0.000 0.749 299 L CB -0.677 41.523 42.059 0.237 0.000 0.893 299 L HN 0.350 nan 8.230 nan 0.000 0.432 300 E N -0.774 119.558 120.200 0.219 0.000 2.085 300 E HA -0.300 4.050 4.350 -0.001 0.000 0.194 300 E C 1.750 178.447 176.600 0.162 0.000 0.994 300 E CA 1.829 58.361 56.400 0.221 0.000 0.801 300 E CB -0.145 29.673 29.700 0.197 0.000 0.743 300 E HN 0.632 nan 8.360 nan 0.000 0.453 301 D N -0.696 119.726 120.400 0.036 0.000 2.104 301 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 301 D C 1.632 177.795 176.300 -0.229 0.000 0.994 301 D CA 1.461 55.401 54.000 -0.101 0.000 0.830 301 D CB -0.218 40.455 40.800 -0.212 0.000 0.959 301 D HN 0.210 nan 8.370 nan 0.000 0.452 302 F N 0.496 120.278 119.950 -0.280 0.000 2.095 302 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 302 F C 2.601 178.034 175.800 -0.612 0.000 1.104 302 F CA 1.330 58.976 58.000 -0.590 0.000 1.232 302 F CB -0.766 37.558 39.000 -1.126 0.000 0.987 302 F HN 0.028 nan 8.300 nan 0.000 0.475 303 G N 0.271 108.892 108.800 -0.298 0.000 2.446 303 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 303 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 303 G C 1.699 176.666 174.900 0.111 0.000 1.168 303 G CA 1.148 46.123 45.100 -0.209 0.000 0.771 303 G HN 0.363 nan 8.290 nan 0.000 0.551 304 I N 0.162 120.865 120.570 0.222 0.000 2.315 304 I HA -0.118 4.052 4.170 -0.001 0.000 0.248 304 I C 2.794 178.927 176.117 0.027 0.000 1.117 304 I CA 1.098 62.507 61.300 0.181 0.000 1.404 304 I CB -0.122 38.004 38.000 0.210 0.000 1.071 304 I HN 0.118 nan 8.210 nan 0.000 0.419 305 K N 0.833 121.218 120.400 -0.025 0.000 2.057 305 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 305 K C 2.211 178.763 176.600 -0.080 0.000 1.050 305 K CA 1.484 57.738 56.287 -0.053 0.000 0.935 305 K CB -0.199 32.247 32.500 -0.092 0.000 0.715 305 K HN 0.294 nan 8.250 nan 0.000 0.439 306 A N -0.228 122.500 122.820 -0.153 0.000 1.970 306 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 306 A C 1.556 178.849 177.584 -0.485 0.000 1.170 306 A CA 1.040 52.852 52.037 -0.375 0.000 0.645 306 A CB -0.171 18.515 19.000 -0.523 0.000 0.816 306 A HN 0.257 nan 8.150 nan 0.000 0.447 307 F N -1.894 118.075 119.950 0.032 0.000 2.789 307 F HA 0.222 4.749 4.527 -0.001 0.000 0.320 307 F C 2.373 178.102 175.800 -0.119 0.000 1.079 307 F CA 0.105 58.106 58.000 0.001 0.000 1.205 307 F CB 0.009 39.044 39.000 0.059 0.000 1.046 307 F HN 0.256 nan 8.300 nan 0.000 0.586 308 G N 0.698 109.431 108.800 -0.111 0.000 2.505 308 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.220 308 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.220 308 G C 1.784 176.655 174.900 -0.048 0.000 1.145 308 G CA 1.551 46.384 45.100 -0.445 0.000 0.761 308 G HN 0.419 nan 8.290 nan 0.000 0.571 309 S N -0.113 115.613 115.700 0.043 0.000 2.481 309 S HA 0.071 4.540 4.470 -0.001 0.000 0.231 309 S C 1.881 176.552 174.600 0.118 0.000 0.996 309 S CA 1.249 59.506 58.200 0.095 0.000 0.942 309 S CB 0.005 63.245 63.200 0.067 0.000 0.768 309 S HN 0.226 nan 8.310 nan 0.000 0.520 310 K N 1.103 121.582 120.400 0.132 0.000 2.404 310 K HA 0.385 4.705 4.320 -0.001 0.000 0.194 310 K C 1.118 177.821 176.600 0.171 0.000 1.023 310 K CA 0.458 56.837 56.287 0.154 0.000 1.094 310 K CB -0.276 32.342 32.500 0.195 0.000 0.841 310 K HN 0.483 nan 8.250 nan 0.000 0.523 311 G N 1.171 110.096 108.800 0.207 0.000 2.176 311 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.252 311 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.252 311 G C -0.140 174.956 174.900 0.328 0.000 1.024 311 G CA -0.004 45.294 45.100 0.329 0.000 0.755 311 G HN 0.294 nan 8.290 nan 0.000 0.507 312 I N 0.234 120.899 120.570 0.159 0.000 2.354 312 I HA 0.576 4.746 4.170 -0.001 0.000 0.286 312 I C -0.063 176.077 176.117 0.039 0.000 1.007 312 I CA -0.960 60.441 61.300 0.167 0.000 1.167 312 I CB 0.870 38.943 38.000 0.122 0.000 1.320 312 I HN 0.101 nan 8.210 nan 0.000 0.458 313 Y N 6.085 126.391 120.300 0.011 0.000 2.665 313 Y HA 0.486 5.035 4.550 -0.001 0.000 0.336 313 Y C -2.358 172.933 175.900 -1.015 0.000 1.085 313 Y CA -2.583 55.278 58.100 -0.397 0.000 1.096 313 Y CB 1.468 39.763 38.460 -0.275 0.000 1.301 313 Y HN 0.343 nan 8.280 nan 0.000 0.493 314 P HA 0.006 nan 4.420 nan 0.000 0.265 314 P C -1.256 175.688 177.300 -0.594 0.000 1.193 314 P CA 0.240 62.570 63.100 -1.283 0.000 0.765 314 P CB 0.296 31.248 31.700 -1.247 0.000 0.823 315 N N -0.331 118.235 118.700 -0.224 0.000 2.592 315 N HA 0.256 4.995 4.740 -0.001 0.000 0.292 315 N C 1.019 176.593 175.510 0.107 0.000 1.260 315 N CA -0.630 52.432 53.050 0.021 0.000 0.910 315 N CB -0.666 37.968 38.487 0.245 0.000 1.257 315 N HN 0.268 nan 8.380 nan 0.000 0.569 316 T N -3.397 111.241 114.554 0.141 0.000 2.721 316 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 316 T C 0.641 175.364 174.700 0.037 0.000 1.038 316 T CA 1.706 63.873 62.100 0.112 0.000 1.145 316 T CB -0.664 68.218 68.868 0.023 0.000 0.858 316 T HN 0.490 nan 8.240 nan 0.000 0.459 317 D N -0.148 120.342 120.400 0.149 0.000 2.348 317 D HA 0.023 4.662 4.640 -0.001 0.000 0.216 317 D C 1.433 177.785 176.300 0.086 0.000 0.970 317 D CA 0.388 54.470 54.000 0.137 0.000 0.889 317 D CB -0.502 40.438 40.800 0.232 0.000 0.912 317 D HN 0.568 nan 8.370 nan 0.000 0.524 318 Y N -0.587 119.692 120.300 -0.035 0.000 2.293 318 Y HA -0.176 4.374 4.550 -0.001 0.000 0.291 318 Y C 1.307 177.051 175.900 -0.258 0.000 1.137 318 Y CA 1.434 59.450 58.100 -0.141 0.000 1.202 318 Y CB 0.045 38.332 38.460 -0.289 0.000 0.990 318 Y HN -0.123 nan 8.280 nan 0.000 0.537 319 F N -1.963 118.069 119.950 0.135 0.000 2.712 319 F HA 0.060 4.586 4.527 -0.001 0.000 0.297 319 F C 2.522 178.168 175.800 -0.257 0.000 1.114 319 F CA 0.580 58.604 58.000 0.041 0.000 1.305 319 F CB -0.693 38.409 39.000 0.170 0.000 1.086 319 F HN -0.022 nan 8.300 nan 0.000 0.599 320 S N 0.037 115.456 115.700 -0.469 0.000 2.383 320 S HA -0.133 4.336 4.470 -0.001 0.000 0.229 320 S C 2.391 176.594 174.600 -0.663 0.000 1.030 320 S CA 1.414 58.975 58.200 -1.065 0.000 1.002 320 S CB -1.318 61.126 63.200 -1.260 0.000 0.829 320 S HN 0.335 nan 8.310 nan 0.000 0.467 321 G N 2.036 110.642 108.800 -0.323 0.000 2.446 321 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.217 321 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.217 321 G C 1.426 176.127 174.900 -0.332 0.000 1.168 321 G CA 1.022 45.881 45.100 -0.402 0.000 0.771 321 G HN 0.588 nan 8.290 nan 0.000 0.551 322 I N 0.446 120.980 120.570 -0.059 0.000 2.208 322 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 322 I C 2.770 178.892 176.117 0.008 0.000 1.097 322 I CA 0.507 61.846 61.300 0.064 0.000 1.363 322 I CB -0.311 37.819 38.000 0.217 0.000 1.051 322 I HN 0.033 nan 8.210 nan 0.000 0.413 323 V N 0.231 120.096 119.914 -0.081 0.000 2.287 323 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 323 V C 2.314 178.404 176.094 -0.007 0.000 1.053 323 V CA 1.976 64.236 62.300 -0.068 0.000 1.027 323 V CB -0.854 30.921 31.823 -0.081 0.000 0.646 323 V HN 0.284 nan 8.190 nan 0.000 0.447 324 Y N -0.894 119.369 120.300 -0.061 0.000 2.181 324 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 324 Y C 2.475 178.479 175.900 0.173 0.000 1.146 324 Y CA 1.479 59.596 58.100 0.028 0.000 1.164 324 Y CB -0.734 37.546 38.460 -0.300 0.000 0.982 324 Y HN 0.158 nan 8.280 nan 0.000 0.515 325 M N -0.688 119.015 119.600 0.171 0.000 2.080 325 M HA -0.249 4.230 4.480 -0.001 0.000 0.260 325 M C 2.140 178.557 176.300 0.195 0.000 1.068 325 M CA 2.052 57.519 55.300 0.279 0.000 1.109 325 M CB -0.146 32.602 32.600 0.247 0.000 1.342 325 M HN 0.142 nan 8.290 nan 0.000 0.405 326 S N 0.707 116.489 115.700 0.137 0.000 2.382 326 S HA -0.077 4.392 4.470 -0.001 0.000 0.228 326 S C 1.680 176.322 174.600 0.069 0.000 1.027 326 S CA 1.262 59.513 58.200 0.086 0.000 0.991 326 S CB -0.509 62.727 63.200 0.060 0.000 0.823 326 S HN 0.523 nan 8.310 nan 0.000 0.469 327 I N 0.627 121.283 120.570 0.144 0.000 2.493 327 I HA -0.054 4.116 4.170 -0.001 0.000 0.254 327 I C 1.869 177.934 176.117 -0.086 0.000 1.160 327 I CA 1.029 62.407 61.300 0.129 0.000 1.445 327 I CB -0.232 37.989 38.000 0.369 0.000 1.086 327 I HN 0.525 nan 8.210 nan 0.000 0.433 328 G N -0.104 108.673 108.800 -0.039 0.000 2.234 328 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.153 328 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.153 328 G C 0.011 174.883 174.900 -0.046 0.000 1.013 328 G CA -0.772 44.164 45.100 -0.273 0.000 0.712 328 G HN 0.132 nan 8.290 nan 0.000 0.491 329 F N 2.899 123.096 119.950 0.412 0.000 2.410 329 F HA 0.507 5.033 4.527 -0.001 0.000 0.348 329 F C -1.148 174.937 175.800 0.474 0.000 1.106 329 F CA -1.999 56.281 58.000 0.467 0.000 1.163 329 F CB 1.474 40.743 39.000 0.449 0.000 1.129 329 F HN -0.110 nan 8.300 nan 0.000 0.516 330 P HA 0.089 nan 4.420 nan 0.000 0.276 330 P C -0.851 176.496 177.300 0.077 0.000 1.244 330 P CA -0.500 62.787 63.100 0.312 0.000 0.801 330 P CB 1.593 33.438 31.700 0.241 0.000 1.006 331 L N 3.897 125.137 121.223 0.028 0.000 2.375 331 L HA 0.297 4.636 4.340 -0.001 0.000 0.276 331 L C 0.427 177.213 176.870 -0.140 0.000 1.162 331 L CA 0.211 54.937 54.840 -0.190 0.000 0.991 331 L CB -1.435 40.653 42.059 0.047 0.000 1.315 331 L HN 0.482 nan 8.230 nan 0.000 0.431 332 R N 1.601 121.981 120.500 -0.201 0.000 2.687 332 R HA 0.396 4.736 4.340 -0.001 0.000 0.265 332 R C -0.259 175.974 176.300 -0.111 0.000 1.048 332 R CA -0.682 55.353 56.100 -0.107 0.000 0.884 332 R CB 0.267 30.540 30.300 -0.046 0.000 1.258 332 R HN 0.219 nan 8.270 nan 0.000 0.469 333 N N 0.603 119.258 118.700 -0.075 0.000 2.693 333 N HA -0.263 4.477 4.740 -0.001 0.000 0.249 333 N C -0.538 174.933 175.510 -0.064 0.000 1.119 333 N CA 1.393 54.409 53.050 -0.056 0.000 0.717 333 N CB -0.998 37.465 38.487 -0.041 0.000 1.071 333 N HN 0.930 nan 8.380 nan 0.000 0.555 334 N N -1.503 117.141 118.700 -0.095 0.000 2.725 334 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 334 N C 0.728 176.184 175.510 -0.089 0.000 1.103 334 N CA 1.066 54.067 53.050 -0.081 0.000 0.707 334 N CB -1.161 37.301 38.487 -0.042 0.000 1.043 334 N HN 0.615 nan 8.380 nan 0.000 0.553 335 I N -0.550 119.933 120.570 -0.145 0.000 2.194 335 I HA -0.362 3.807 4.170 -0.001 0.000 0.246 335 I C 1.608 177.664 176.117 -0.102 0.000 1.093 335 I CA 1.380 62.610 61.300 -0.116 0.000 1.355 335 I CB -0.345 37.613 38.000 -0.069 0.000 1.046 335 I HN 0.220 nan 8.210 nan 0.000 0.413 336 Y N 0.882 121.133 120.300 -0.080 0.000 2.207 336 Y HA -0.221 4.328 4.550 -0.001 0.000 0.287 336 Y C 2.911 178.760 175.900 -0.085 0.000 1.156 336 Y CA 1.302 59.340 58.100 -0.103 0.000 1.182 336 Y CB -1.831 36.714 38.460 0.142 0.000 0.979 336 Y HN 0.194 nan 8.280 nan 0.000 0.521 337 T N -0.168 114.447 114.554 0.102 0.000 2.867 337 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 337 T C 2.213 176.880 174.700 -0.055 0.000 1.057 337 T CA 1.139 63.258 62.100 0.032 0.000 1.136 337 T CB -0.461 68.395 68.868 -0.019 0.000 0.874 337 T HN 0.404 nan 8.240 nan 0.000 0.466 338 A N 1.216 123.988 122.820 -0.079 0.000 1.969 338 A HA 0.083 4.402 4.320 -0.001 0.000 0.218 338 A C 2.242 179.725 177.584 -0.168 0.000 1.169 338 A CA 0.965 52.943 52.037 -0.099 0.000 0.635 338 A CB -0.686 18.271 19.000 -0.072 0.000 0.810 338 A HN 0.473 nan 8.150 nan 0.000 0.445 339 L N -1.942 119.109 121.223 -0.287 0.000 2.056 339 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 339 L C 2.465 179.233 176.870 -0.170 0.000 1.078 339 L CA 1.454 56.028 54.840 -0.445 0.000 0.749 339 L CB -0.656 40.756 42.059 -1.079 0.000 0.901 339 L HN 0.561 nan 8.230 nan 0.000 0.433 340 F N 1.083 120.847 119.950 -0.309 0.000 2.063 340 F HA -0.380 4.146 4.527 -0.001 0.000 0.298 340 F C 2.541 178.097 175.800 -0.406 0.000 1.109 340 F CA 1.275 58.971 58.000 -0.507 0.000 1.212 340 F CB 0.044 38.649 39.000 -0.657 0.000 0.973 340 F HN 0.079 nan 8.300 nan 0.000 0.480 341 A N 0.416 123.179 122.820 -0.096 0.000 1.933 341 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 341 A C 1.951 179.404 177.584 -0.218 0.000 1.175 341 A CA 1.587 53.494 52.037 -0.216 0.000 0.628 341 A CB -1.156 17.819 19.000 -0.042 0.000 0.814 341 A HN 0.558 nan 8.150 nan 0.000 0.444 342 L N -0.048 121.086 121.223 -0.149 0.000 2.043 342 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 342 L C 2.537 179.336 176.870 -0.118 0.000 1.075 342 L CA 2.838 57.590 54.840 -0.147 0.000 0.752 342 L CB -0.782 41.104 42.059 -0.288 0.000 0.891 342 L HN 0.350 nan 8.230 nan 0.000 0.432 343 S N -0.905 114.742 115.700 -0.089 0.000 2.357 343 S HA -0.186 4.283 4.470 -0.001 0.000 0.221 343 S C 2.231 176.712 174.600 -0.199 0.000 1.031 343 S CA 0.981 59.152 58.200 -0.048 0.000 0.982 343 S CB -0.397 62.875 63.200 0.120 0.000 0.853 343 S HN 0.526 nan 8.310 nan 0.000 0.458 344 R N 1.118 121.428 120.500 -0.317 0.000 2.237 344 R HA 0.126 4.466 4.340 -0.001 0.000 0.219 344 R C 1.959 177.647 176.300 -1.021 0.000 1.080 344 R CA 1.116 56.826 56.100 -0.650 0.000 0.995 344 R CB -1.327 28.529 30.300 -0.740 0.000 0.875 344 R HN 0.359 nan 8.270 nan 0.000 0.462 345 V N -0.036 119.444 119.914 -0.724 0.000 2.469 345 V HA -0.249 3.870 4.120 -0.001 0.000 0.251 345 V C 1.389 177.349 176.094 -0.223 0.000 1.064 345 V CA 2.522 64.612 62.300 -0.351 0.000 1.066 345 V CB -0.401 31.400 31.823 -0.037 0.000 0.667 345 V HN 0.510 nan 8.190 nan 0.000 0.461 346 T N -0.005 114.382 114.554 -0.278 0.000 2.674 346 T HA -0.100 4.250 4.350 -0.001 0.000 0.265 346 T C 1.713 176.217 174.700 -0.326 0.000 1.039 346 T CA 1.577 63.525 62.100 -0.253 0.000 1.150 346 T CB -0.792 67.900 68.868 -0.294 0.000 0.864 346 T HN 0.651 nan 8.240 nan 0.000 0.427 347 G N 0.376 108.888 108.800 -0.481 0.000 2.418 347 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 347 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 347 G C 1.341 176.190 174.900 -0.085 0.000 1.158 347 G CA 0.501 45.381 45.100 -0.367 0.000 0.771 347 G HN 0.397 nan 8.290 nan 0.000 0.545 348 W N 1.137 122.270 121.300 -0.278 0.000 2.315 348 W HA -0.104 4.556 4.660 -0.001 0.000 0.323 348 W C 2.846 178.664 176.519 -1.169 0.000 1.233 348 W CA 1.256 58.194 57.345 -0.678 0.000 1.267 348 W CB -1.255 27.909 29.460 -0.494 0.000 1.160 348 W HN 0.365 nan 8.180 nan 0.000 0.474 349 Q N -0.416 119.162 119.800 -0.370 0.000 2.124 349 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 349 Q C 2.425 178.362 176.000 -0.105 0.000 0.977 349 Q CA 1.808 57.475 55.803 -0.225 0.000 0.850 349 Q CB -0.638 28.087 28.738 -0.023 0.000 0.901 349 Q HN 0.208 nan 8.270 nan 0.000 0.429 350 A N 0.868 123.631 122.820 -0.094 0.000 1.902 350 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 350 A C 1.766 179.302 177.584 -0.080 0.000 1.181 350 A CA 1.333 53.343 52.037 -0.046 0.000 0.623 350 A CB -0.712 18.313 19.000 0.043 0.000 0.818 350 A HN 0.374 nan 8.150 nan 0.000 0.443 351 H N -1.261 117.783 119.070 -0.043 0.000 2.353 351 H HA -0.095 4.461 4.556 -0.001 0.000 0.300 351 H C 1.992 177.416 175.328 0.160 0.000 1.090 351 H CA 1.780 57.843 56.048 0.026 0.000 1.327 351 H CB -0.384 29.392 29.762 0.024 0.000 1.383 351 H HN 0.702 nan 8.280 nan 0.000 0.508 352 F N 0.271 120.335 119.950 0.189 0.000 2.186 352 F HA -0.127 4.400 4.527 -0.001 0.000 0.299 352 F C 2.627 178.447 175.800 0.032 0.000 1.090 352 F CA 0.178 58.239 58.000 0.101 0.000 1.307 352 F CB -0.178 38.934 39.000 0.186 0.000 1.019 352 F HN 0.016 nan 8.300 nan 0.000 0.489 353 I N 0.342 121.082 120.570 0.283 0.000 2.202 353 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 353 I C 2.515 178.666 176.117 0.058 0.000 1.091 353 I CA 1.408 62.828 61.300 0.200 0.000 1.368 353 I CB -0.441 37.670 38.000 0.185 0.000 1.058 353 I HN 0.156 nan 8.210 nan 0.000 0.410 354 E N 0.301 120.516 120.200 0.025 0.000 2.085 354 E HA -0.298 4.051 4.350 -0.001 0.000 0.194 354 E C 2.212 178.722 176.600 -0.151 0.000 0.994 354 E CA 1.568 57.933 56.400 -0.057 0.000 0.801 354 E CB -0.137 29.505 29.700 -0.097 0.000 0.743 354 E HN 0.491 nan 8.360 nan 0.000 0.453 355 Y N 0.255 120.443 120.300 -0.186 0.000 2.109 355 Y HA -0.223 4.327 4.550 -0.001 0.000 0.285 355 Y C 2.165 177.913 175.900 -0.253 0.000 1.131 355 Y CA 1.697 59.653 58.100 -0.241 0.000 1.121 355 Y CB -0.215 38.157 38.460 -0.147 0.000 0.987 355 Y HN -0.108 nan 8.280 nan 0.000 0.495 356 V N 0.267 120.056 119.914 -0.208 0.000 2.307 356 V HA -0.272 3.847 4.120 -0.001 0.000 0.245 356 V C 2.200 178.131 176.094 -0.272 0.000 1.045 356 V CA 2.252 64.319 62.300 -0.388 0.000 1.024 356 V CB -0.627 30.664 31.823 -0.887 0.000 0.651 356 V HN 0.406 nan 8.190 nan 0.000 0.449 357 E N -0.328 119.778 120.200 -0.156 0.000 2.077 357 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 357 E C 2.046 178.610 176.600 -0.060 0.000 0.989 357 E CA 1.531 57.897 56.400 -0.056 0.000 0.800 357 E CB 0.101 29.807 29.700 0.010 0.000 0.746 357 E HN 0.668 nan 8.360 nan 0.000 0.452 358 E N -1.456 118.686 120.200 -0.096 0.000 2.485 358 E HA 0.023 4.373 4.350 -0.001 0.000 0.213 358 E C 0.144 176.720 176.600 -0.039 0.000 0.923 358 E CA 0.122 56.526 56.400 0.008 0.000 1.054 358 E CB 0.813 30.638 29.700 0.207 0.000 1.077 358 E HN 0.236 nan 8.360 nan 0.000 0.509 359 Q N 0.628 120.238 119.800 -0.317 0.000 2.155 359 Q HA 0.157 4.497 4.340 -0.001 0.000 0.278 359 Q C -0.399 175.167 176.000 -0.723 0.000 0.851 359 Q CA -0.334 55.227 55.803 -0.403 0.000 1.052 359 Q CB 0.085 28.519 28.738 -0.506 0.000 1.307 359 Q HN -0.150 nan 8.270 nan 0.000 0.403 360 Q N 2.451 121.911 119.800 -0.566 0.000 2.274 360 Q HA 0.205 4.544 4.340 -0.001 0.000 0.280 360 Q C -1.086 174.731 176.000 -0.305 0.000 1.047 360 Q CA 0.917 56.400 55.803 -0.534 0.000 0.907 360 Q CB 0.667 29.229 28.738 -0.293 0.000 1.171 360 Q HN 0.466 nan 8.270 nan 0.000 0.381 361 R N 3.744 124.138 120.500 -0.177 0.000 2.561 361 R HA 0.313 4.652 4.340 -0.001 0.000 0.266 361 R C -1.507 174.854 176.300 0.103 0.000 1.091 361 R CA -0.996 55.095 56.100 -0.015 0.000 0.927 361 R CB 0.818 31.112 30.300 -0.010 0.000 1.240 361 R HN 0.727 nan 8.270 nan 0.000 0.449 362 L N 4.778 126.029 121.223 0.046 0.000 2.578 362 L HA 0.157 4.496 4.340 -0.001 0.000 0.279 362 L C -0.707 176.182 176.870 0.033 0.000 1.227 362 L CA 0.979 55.839 54.840 0.034 0.000 0.900 362 L CB 0.247 42.312 42.059 0.009 0.000 1.144 362 L HN 0.509 nan 8.230 nan 0.000 0.496 363 I N 6.658 127.228 120.570 -0.001 0.000 2.304 363 I HA 0.405 4.574 4.170 -0.001 0.000 0.291 363 I C 0.151 176.249 176.117 -0.032 0.000 1.018 363 I CA -0.273 61.013 61.300 -0.024 0.000 1.260 363 I CB 0.354 38.300 38.000 -0.089 0.000 1.390 363 I HN 0.531 nan 8.210 nan 0.000 0.475 364 R N 8.141 128.630 120.500 -0.018 0.000 3.039 364 R HA 0.367 4.707 4.340 -0.001 0.000 0.264 364 R C -2.600 173.693 176.300 -0.011 0.000 1.708 364 R CA -1.124 54.966 56.100 -0.017 0.000 1.134 364 R CB 0.863 31.156 30.300 -0.012 0.000 1.386 364 R HN 0.464 nan 8.270 nan 0.000 0.477 365 P HA 0.554 nan 4.420 nan 0.000 0.323 365 P C -0.578 176.720 177.300 -0.004 0.000 1.309 365 P CA -0.599 62.496 63.100 -0.008 0.000 0.739 365 P CB 1.129 32.821 31.700 -0.013 0.000 1.454 366 R N -2.085 118.416 120.500 0.001 0.000 2.930 366 R HA 0.824 5.163 4.340 -0.001 0.000 0.257 366 R C -0.633 175.674 176.300 0.012 0.000 1.107 366 R CA -0.878 55.225 56.100 0.006 0.000 0.999 366 R CB 1.324 31.630 30.300 0.010 0.000 1.209 366 R HN 0.713 nan 8.270 nan 0.000 0.486 367 A N 0.390 123.225 122.820 0.024 0.000 2.384 367 A HA 0.633 4.952 4.320 -0.001 0.000 0.312 367 A C -0.794 176.822 177.584 0.054 0.000 1.113 367 A CA -0.658 51.400 52.037 0.035 0.000 0.779 367 A CB 1.513 20.539 19.000 0.044 0.000 1.307 367 A HN 0.280 nan 8.150 nan 0.000 0.436 368 V N 1.646 121.591 119.914 0.051 0.000 2.432 368 V HA 0.155 4.274 4.120 -0.001 0.000 0.271 368 V C -0.414 175.738 176.094 0.097 0.000 1.046 368 V CA -0.098 62.240 62.300 0.064 0.000 0.945 368 V CB 0.545 32.387 31.823 0.032 0.000 0.992 368 V HN 0.754 nan 8.190 nan 0.000 0.471 369 Y N 5.456 125.754 120.300 -0.003 0.000 2.359 369 Y HA 0.433 4.982 4.550 -0.001 0.000 0.334 369 Y C 0.796 176.695 175.900 -0.002 0.000 1.058 369 Y CA -0.177 57.921 58.100 -0.002 0.000 1.244 369 Y CB 1.355 39.814 38.460 -0.001 0.000 1.187 369 Y HN 0.491 nan 8.280 nan 0.000 0.510 370 V N 3.285 122.867 119.914 -0.554 0.000 3.111 370 V HA 0.558 4.677 4.120 -0.001 0.000 0.343 370 V C 0.651 176.380 176.094 -0.609 0.000 1.417 370 V CA 0.278 62.318 62.300 -0.433 0.000 1.142 370 V CB -0.271 31.433 31.823 -0.198 0.000 1.114 370 V HN 0.866 nan 8.190 nan 0.000 0.520 371 G N 1.061 109.087 108.800 -1.290 0.000 2.509 371 G HA2 0.609 4.569 3.960 -0.001 0.000 0.269 371 G HA3 0.609 4.569 3.960 -0.001 0.000 0.269 371 G C -2.619 172.062 174.900 -0.365 0.000 1.416 371 G CA -1.483 43.177 45.100 -0.733 0.000 1.052 371 G HN 0.405 nan 8.290 nan 0.000 0.542 372 P HA 0.350 nan 4.420 nan 0.000 0.266 372 P C 0.154 177.568 177.300 0.191 0.000 1.195 372 P CA -0.028 63.116 63.100 0.074 0.000 0.768 372 P CB 0.691 32.443 31.700 0.086 0.000 0.838 373 A N 2.859 125.751 122.820 0.121 0.000 2.429 373 A HA 0.075 4.394 4.320 -0.001 0.000 0.242 373 A C 0.048 177.690 177.584 0.096 0.000 1.088 373 A CA -0.336 51.773 52.037 0.121 0.000 0.784 373 A CB -0.366 18.675 19.000 0.068 0.000 1.038 373 A HN 0.633 nan 8.150 nan 0.000 0.501 374 E N 0.140 120.381 120.200 0.068 0.000 2.502 374 E HA 0.278 4.628 4.350 -0.001 0.000 0.261 374 E C 0.065 176.690 176.600 0.041 0.000 0.974 374 E CA 0.609 57.035 56.400 0.043 0.000 0.936 374 E CB 0.088 29.802 29.700 0.024 0.000 0.926 374 E HN 0.609 nan 8.360 nan 0.000 0.459 375 R N 1.060 121.585 120.500 0.042 0.000 2.680 375 R HA 0.417 4.756 4.340 -0.001 0.000 0.269 375 R C -1.005 175.323 176.300 0.045 0.000 1.026 375 R CA -1.173 54.948 56.100 0.035 0.000 0.889 375 R CB 1.278 31.595 30.300 0.029 0.000 1.241 375 R HN 0.206 nan 8.270 nan 0.000 0.463 376 K N 1.810 122.234 120.400 0.039 0.000 2.270 376 K HA 0.061 4.380 4.320 -0.001 0.000 0.276 376 K C -0.897 175.749 176.600 0.076 0.000 1.023 376 K CA -0.399 55.925 56.287 0.062 0.000 0.955 376 K CB 0.551 33.078 32.500 0.045 0.000 0.975 376 K HN 0.653 nan 8.250 nan 0.000 0.471 377 Y N 3.678 123.980 120.300 0.002 0.000 2.745 377 Y HA -0.052 4.497 4.550 -0.001 0.000 0.335 377 Y C -0.310 175.591 175.900 0.002 0.000 1.212 377 Y CA -0.111 57.990 58.100 0.002 0.000 1.535 377 Y CB 0.307 38.767 38.460 0.000 0.000 1.220 377 Y HN 0.158 nan 8.280 nan 0.000 0.531 378 V N 9.309 128.952 119.914 -0.452 0.000 2.530 378 V HA 0.206 4.326 4.120 -0.001 0.000 0.282 378 V C -1.891 173.986 176.094 -0.363 0.000 1.048 378 V CA -1.752 60.361 62.300 -0.311 0.000 0.997 378 V CB 0.548 32.223 31.823 -0.247 0.000 0.987 378 V HN 0.700 nan 8.190 nan 0.000 0.477 379 P HA 0.325 nan 4.420 nan 0.000 0.276 379 P C 0.997 178.250 177.300 -0.079 0.000 1.244 379 P CA -0.477 62.587 63.100 -0.060 0.000 0.801 379 P CB 0.983 32.685 31.700 0.002 0.000 1.006 380 I N 1.252 121.797 120.570 -0.041 0.000 2.264 380 I HA -0.309 3.860 4.170 -0.001 0.000 0.248 380 I C 1.948 178.044 176.117 -0.034 0.000 1.111 380 I CA 1.883 63.160 61.300 -0.039 0.000 1.382 380 I CB -0.339 37.657 38.000 -0.007 0.000 1.060 380 I HN 0.387 nan 8.210 nan 0.000 0.418 381 A N 0.047 122.854 122.820 -0.023 0.000 1.972 381 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 381 A C 1.970 179.538 177.584 -0.026 0.000 1.169 381 A CA 1.661 53.686 52.037 -0.019 0.000 0.635 381 A CB -0.547 18.446 19.000 -0.011 0.000 0.810 381 A HN 0.635 nan 8.150 nan 0.000 0.446 382 E N -0.298 119.881 120.200 -0.035 0.000 2.465 382 E HA 0.076 4.425 4.350 -0.001 0.000 0.191 382 E C 0.428 176.999 176.600 -0.048 0.000 1.053 382 E CA -0.311 56.067 56.400 -0.037 0.000 0.869 382 E CB 0.181 29.859 29.700 -0.035 0.000 0.977 382 E HN 0.514 nan 8.360 nan 0.000 0.483 383 R N 0.000 120.467 120.500 -0.055 0.000 2.786 383 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 383 R CA 0.000 56.065 56.100 -0.059 0.000 0.921 383 R CB 0.000 30.258 30.300 -0.071 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535