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 2pva_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSLSIRTTDD KSLFARTMDF TMEPDSKVII VPRNYGIRLL EKENVVINNS DATA SEQUENCE YAFVGMGSTD ITSPVLYDGV NEKGLMGAML YYATFATYAD EPKKGTTGIN DATA SEQUENCE PVYVISQVLG NCVTVDDVIE KLTSYTLLNE ANIILGFAPP LHYTFTDASG DATA SEQUENCE ESIVIEPDKT GITIHRKTIG VMTNSPGYEW HQTNLRAYIG VTPNPPQDIM DATA SEQUENCE MGDLDLTPFG QGAGGLGLPG DFTPSARFLR VAYWKKYTEK AKNETEGVTN DATA SEQUENCE LFHILSSVNI PKGVVLTNEG KTDYTIYTSA MCAQSKNYYF KLYDNSRISA DATA SEQUENCE VSLMAENLNS QDLITFEWDR KQDIKQLNQV N 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.546 174.600 -0.089 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 S N 1.559 117.194 115.700 -0.110 0.000 2.618 3 S HA 0.962 5.432 4.470 -0.000 0.000 0.277 3 S C -1.184 173.313 174.600 -0.172 0.000 1.138 3 S CA -1.064 57.023 58.200 -0.187 0.000 0.844 3 S CB 1.805 64.973 63.200 -0.052 0.000 1.127 3 S HN 1.540 nan 8.310 nan 0.000 0.474 4 L N -1.500 119.576 121.223 -0.245 0.000 2.591 4 L HA 0.826 5.166 4.340 -0.000 0.000 0.257 4 L C -1.172 175.667 176.870 -0.053 0.000 0.935 4 L CA -0.736 54.035 54.840 -0.115 0.000 0.873 4 L CB 1.641 43.625 42.059 -0.126 0.000 1.397 4 L HN 0.657 nan 8.230 nan 0.000 0.414 5 S N 3.394 119.141 115.700 0.079 0.000 2.687 5 S HA 0.841 5.311 4.470 -0.000 0.000 0.283 5 S C -0.517 174.101 174.600 0.030 0.000 1.170 5 S CA -0.665 57.612 58.200 0.129 0.000 1.008 5 S CB 1.977 65.269 63.200 0.153 0.000 1.026 5 S HN 0.706 nan 8.310 nan 0.000 0.541 6 I N 0.447 121.032 120.570 0.024 0.000 3.149 6 I HA 0.586 4.756 4.170 -0.000 0.000 0.310 6 I C -1.874 174.243 176.117 -0.000 0.000 1.343 6 I CA -0.807 60.489 61.300 -0.007 0.000 0.955 6 I CB 2.469 40.449 38.000 -0.034 0.000 1.309 6 I HN 0.692 nan 8.210 nan 0.000 0.478 7 R N 2.136 122.630 120.500 -0.009 0.000 2.575 7 R HA 0.568 4.908 4.340 -0.000 0.000 0.293 7 R C -0.746 175.545 176.300 -0.014 0.000 0.983 7 R CA -0.252 55.845 56.100 -0.006 0.000 0.887 7 R CB 1.653 31.952 30.300 -0.002 0.000 1.184 7 R HN 0.821 nan 8.270 nan 0.000 0.445 8 T N -0.320 114.225 114.554 -0.015 0.000 2.824 8 T HA 0.197 4.547 4.350 -0.000 0.000 0.277 8 T C 0.831 175.524 174.700 -0.013 0.000 0.975 8 T CA -0.394 61.694 62.100 -0.020 0.000 0.966 8 T CB 1.217 70.070 68.868 -0.025 0.000 1.054 8 T HN 0.496 nan 8.240 nan 0.000 0.533 9 T N 0.957 115.502 114.554 -0.014 0.000 2.951 9 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 9 T C 1.106 175.802 174.700 -0.006 0.000 1.073 9 T CA 1.248 63.342 62.100 -0.009 0.000 1.134 9 T CB -0.473 68.389 68.868 -0.010 0.000 0.884 9 T HN 0.891 nan 8.240 nan 0.000 0.479 10 D N 0.753 121.149 120.400 -0.006 0.000 2.370 10 D HA 0.088 4.728 4.640 -0.000 0.000 0.230 10 D C -0.408 175.892 176.300 0.001 0.000 1.143 10 D CA -0.292 53.707 54.000 -0.002 0.000 0.834 10 D CB -0.582 40.216 40.800 -0.003 0.000 0.944 10 D HN 0.017 nan 8.370 nan 0.000 0.504 11 D N -0.320 120.080 120.400 0.001 0.000 2.716 11 D HA -0.165 4.475 4.640 -0.000 0.000 0.239 11 D C -0.597 175.707 176.300 0.007 0.000 1.125 11 D CA 0.728 54.730 54.000 0.004 0.000 0.681 11 D CB -1.159 39.645 40.800 0.005 0.000 1.070 11 D HN 0.438 nan 8.370 nan 0.000 0.432 12 K N -0.373 120.030 120.400 0.006 0.000 2.267 12 K HA 0.672 4.992 4.320 -0.000 0.000 0.246 12 K C -0.466 176.142 176.600 0.014 0.000 0.954 12 K CA -0.652 55.642 56.287 0.012 0.000 0.824 12 K CB 1.564 34.071 32.500 0.011 0.000 1.167 12 K HN -0.107 nan 8.250 nan 0.000 0.431 13 S N 2.322 118.038 115.700 0.027 0.000 2.474 13 S HA 0.458 4.928 4.470 -0.000 0.000 0.321 13 S C -0.979 173.657 174.600 0.059 0.000 1.080 13 S CA -0.771 57.452 58.200 0.038 0.000 1.106 13 S CB 0.372 63.596 63.200 0.041 0.000 0.984 13 S HN 0.274 nan 8.310 nan 0.000 0.464 14 L N 3.046 124.300 121.223 0.052 0.000 2.330 14 L HA 0.718 5.058 4.340 -0.000 0.000 0.271 14 L C -0.644 176.311 176.870 0.142 0.000 1.013 14 L CA -0.577 54.304 54.840 0.068 0.000 0.816 14 L CB 1.011 43.054 42.059 -0.027 0.000 1.287 14 L HN 0.645 nan 8.230 nan 0.000 0.435 15 F N 1.310 121.264 119.950 0.007 0.000 2.565 15 F HA 0.874 5.401 4.527 -0.000 0.000 0.313 15 F C -0.702 175.114 175.800 0.027 0.000 1.091 15 F CA -0.575 57.433 58.000 0.014 0.000 0.915 15 F CB 1.693 40.715 39.000 0.037 0.000 1.208 15 F HN 0.556 nan 8.300 nan 0.000 0.453 16 A N 4.603 126.837 122.820 -0.976 0.000 2.556 16 A HA 0.971 5.291 4.320 -0.000 0.000 0.294 16 A C -1.475 175.608 177.584 -0.836 0.000 1.091 16 A CA -0.877 50.779 52.037 -0.635 0.000 0.704 16 A CB 2.021 20.886 19.000 -0.224 0.000 1.300 16 A HN 1.012 nan 8.150 nan 0.000 0.406 17 R N -1.026 119.253 120.500 -0.368 0.000 2.716 17 R HA 0.785 5.125 4.340 -0.000 0.000 0.271 17 R C -0.829 175.371 176.300 -0.167 0.000 1.028 17 R CA 0.116 56.060 56.100 -0.259 0.000 0.883 17 R CB 0.577 30.784 30.300 -0.156 0.000 1.250 17 R HN 0.992 nan 8.270 nan 0.000 0.465 18 T N -1.097 113.348 114.554 -0.183 0.000 2.912 18 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 18 T C -0.224 174.282 174.700 -0.324 0.000 1.030 18 T CA -0.922 61.031 62.100 -0.246 0.000 1.020 18 T CB 1.418 70.197 68.868 -0.148 0.000 1.056 18 T HN 0.443 nan 8.240 nan 0.000 0.480 19 M N 3.051 122.364 119.600 -0.479 0.000 2.046 19 M HA 0.335 4.815 4.480 -0.000 0.000 0.309 19 M C -1.582 174.554 176.300 -0.273 0.000 0.935 19 M CA -0.498 54.542 55.300 -0.433 0.000 0.915 19 M CB 1.153 33.337 32.600 -0.694 0.000 1.474 19 M HN 0.731 nan 8.290 nan 0.000 0.415 20 D N 4.328 124.616 120.400 -0.186 0.000 2.256 20 D HA 0.581 5.221 4.640 -0.000 0.000 0.240 20 D C -1.073 175.177 176.300 -0.084 0.000 1.062 20 D CA 0.139 54.038 54.000 -0.169 0.000 0.832 20 D CB 1.995 42.725 40.800 -0.116 0.000 1.135 20 D HN 0.349 nan 8.370 nan 0.000 0.484 21 F N -0.025 119.666 119.950 -0.431 0.000 2.779 21 F HA 0.182 4.709 4.527 0.000 0.000 0.316 21 F C 1.010 176.591 175.800 -0.365 0.000 1.164 21 F CA -0.843 56.936 58.000 -0.368 0.000 0.924 21 F CB 1.363 40.179 39.000 -0.307 0.000 1.348 21 F HN 0.159 nan 8.300 nan 0.000 0.467 22 T N -0.468 113.518 114.554 -0.946 0.000 3.081 22 T HA 0.288 4.638 4.350 -0.000 0.000 0.250 22 T C 0.249 174.728 174.700 -0.367 0.000 1.100 22 T CA 0.567 62.320 62.100 -0.578 0.000 1.038 22 T CB -0.272 68.260 68.868 -0.560 0.000 0.962 22 T HN 0.541 nan 8.240 nan 0.000 0.516 23 M N -0.713 118.686 119.600 -0.335 0.000 2.721 23 M HA 0.619 5.099 4.480 -0.000 0.000 0.271 23 M C -2.170 174.233 176.300 0.172 0.000 1.259 23 M CA -0.901 54.389 55.300 -0.017 0.000 0.835 23 M CB 2.152 34.742 32.600 -0.016 0.000 1.689 23 M HN -0.251 nan 8.290 nan 0.000 0.470 24 E N 2.439 122.737 120.200 0.164 0.000 2.114 24 E HA 0.489 4.839 4.350 -0.000 0.000 0.266 24 E C -2.501 174.167 176.600 0.112 0.000 0.896 24 E CA -1.700 54.808 56.400 0.181 0.000 0.750 24 E CB 1.404 31.240 29.700 0.226 0.000 1.121 24 E HN 0.446 nan 8.360 nan 0.000 0.413 25 P HA 0.087 nan 4.420 nan 0.000 0.280 25 P C -0.524 176.760 177.300 -0.027 0.000 1.244 25 P CA -0.555 62.577 63.100 0.053 0.000 0.784 25 P CB 0.635 32.377 31.700 0.070 0.000 0.913 26 D N 1.639 122.004 120.400 -0.058 0.000 2.554 26 D HA 0.085 4.725 4.640 -0.000 0.000 0.251 26 D C -0.642 175.528 176.300 -0.217 0.000 1.213 26 D CA 0.857 54.767 54.000 -0.151 0.000 0.900 26 D CB 0.049 40.783 40.800 -0.110 0.000 1.135 26 D HN 0.148 nan 8.370 nan 0.000 0.522 27 S N 3.315 118.740 115.700 -0.459 0.000 2.599 27 S HA 0.762 5.232 4.470 -0.000 0.000 0.287 27 S C -0.663 173.446 174.600 -0.820 0.000 1.105 27 S CA -1.041 56.852 58.200 -0.510 0.000 0.899 27 S CB 2.052 65.047 63.200 -0.342 0.000 1.100 27 S HN 0.634 nan 8.310 nan 0.000 0.482 28 K N -0.802 119.291 120.400 -0.512 0.000 2.617 28 K HA 0.413 4.733 4.320 -0.000 0.000 0.293 28 K C -1.611 174.871 176.600 -0.197 0.000 1.034 28 K CA -0.767 55.300 56.287 -0.365 0.000 0.884 28 K CB 0.926 33.286 32.500 -0.233 0.000 1.541 28 K HN 0.468 nan 8.250 nan 0.000 0.409 29 V N 2.997 122.850 119.914 -0.100 0.000 2.339 29 V HA 0.312 4.432 4.120 -0.000 0.000 0.261 29 V C -0.246 175.812 176.094 -0.060 0.000 1.058 29 V CA -0.811 61.398 62.300 -0.151 0.000 0.897 29 V CB -0.493 31.212 31.823 -0.197 0.000 1.052 29 V HN 0.527 nan 8.190 nan 0.000 0.480 30 I N 7.545 128.023 120.570 -0.154 0.000 2.396 30 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 30 I C 0.334 176.353 176.117 -0.164 0.000 1.056 30 I CA -0.036 61.173 61.300 -0.151 0.000 1.365 30 I CB 0.722 38.596 38.000 -0.209 0.000 1.407 30 I HN 0.422 nan 8.210 nan 0.000 0.509 31 I N 6.662 127.160 120.570 -0.121 0.000 2.365 31 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 31 I C 0.083 176.006 176.117 -0.324 0.000 1.004 31 I CA -0.722 60.478 61.300 -0.168 0.000 1.311 31 I CB 1.886 39.861 38.000 -0.041 0.000 1.401 31 I HN 0.450 nan 8.210 nan 0.000 0.491 32 V N 6.542 126.141 119.914 -0.525 0.000 2.487 32 V HA 0.678 4.798 4.120 -0.000 0.000 0.298 32 V C -2.723 173.072 176.094 -0.497 0.000 1.028 32 V CA -2.017 59.883 62.300 -0.665 0.000 0.860 32 V CB 1.674 32.947 31.823 -0.916 0.000 0.991 32 V HN 0.489 nan 8.190 nan 0.000 0.427 33 P HA 0.447 nan 4.420 nan 0.000 0.285 33 P C -0.570 176.713 177.300 -0.030 0.000 1.269 33 P CA -0.731 62.305 63.100 -0.107 0.000 0.844 33 P CB 0.816 32.494 31.700 -0.036 0.000 1.094 34 R N 2.048 122.543 120.500 -0.008 0.000 2.500 34 R HA -0.078 4.262 4.340 -0.000 0.000 0.281 34 R C 0.604 176.915 176.300 0.018 0.000 0.953 34 R CA 0.643 56.747 56.100 0.006 0.000 1.108 34 R CB -0.839 29.455 30.300 -0.011 0.000 0.901 34 R HN 0.558 nan 8.270 nan 0.000 0.410 35 N N 1.183 119.894 118.700 0.018 0.000 2.735 35 N HA -0.289 4.451 4.740 -0.000 0.000 0.248 35 N C 0.224 175.747 175.510 0.022 0.000 1.083 35 N CA 1.147 54.202 53.050 0.007 0.000 0.703 35 N CB -1.039 37.432 38.487 -0.026 0.000 1.005 35 N HN 0.655 nan 8.380 nan 0.000 0.550 36 Y N 0.750 121.018 120.300 -0.053 0.000 2.184 36 Y HA 0.084 4.634 4.550 -0.000 0.000 0.290 36 Y C 1.528 177.400 175.900 -0.047 0.000 1.129 36 Y CA 2.312 60.375 58.100 -0.061 0.000 1.144 36 Y CB 0.080 38.486 38.460 -0.090 0.000 0.995 36 Y HN 0.334 nan 8.280 nan 0.000 0.513 37 G N 1.517 110.379 108.800 0.102 0.000 3.445 37 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 37 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 37 G C -1.262 173.691 174.900 0.088 0.000 1.113 37 G CA -0.329 44.782 45.100 0.019 0.000 0.974 37 G HN 0.222 nan 8.290 nan 0.000 0.492 38 I N 3.117 123.719 120.570 0.054 0.000 2.441 38 I HA 0.511 4.681 4.170 -0.000 0.000 0.295 38 I C 1.085 177.093 176.117 -0.182 0.000 0.994 38 I CA -1.043 60.243 61.300 -0.024 0.000 1.144 38 I CB 1.582 39.589 38.000 0.012 0.000 1.314 38 I HN 0.498 nan 8.210 nan 0.000 0.445 39 R N 4.175 124.460 120.500 -0.357 0.000 2.840 39 R HA 0.302 4.642 4.340 -0.000 0.000 0.282 39 R C 0.634 176.602 176.300 -0.553 0.000 1.133 39 R CA -0.214 55.632 56.100 -0.423 0.000 1.208 39 R CB 0.807 30.844 30.300 -0.438 0.000 1.160 39 R HN 0.604 nan 8.270 nan 0.000 0.576 40 L N -0.543 120.486 121.223 -0.324 0.000 2.641 40 L HA 0.303 4.643 4.340 -0.000 0.000 0.207 40 L C 0.356 177.216 176.870 -0.016 0.000 1.049 40 L CA 0.292 55.034 54.840 -0.162 0.000 0.866 40 L CB 0.384 42.429 42.059 -0.023 0.000 1.264 40 L HN 0.226 nan 8.230 nan 0.000 0.483 41 L N -0.668 120.551 121.223 -0.005 0.000 2.323 41 L HA 0.319 4.659 4.340 -0.000 0.000 0.265 41 L C 0.760 177.686 176.870 0.094 0.000 1.012 41 L CA -0.564 54.325 54.840 0.082 0.000 0.820 41 L CB 2.250 44.341 42.059 0.053 0.000 1.334 41 L HN -0.075 nan 8.230 nan 0.000 0.427 42 E N 0.600 120.884 120.200 0.140 0.000 2.190 42 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 42 E C 0.299 176.938 176.600 0.064 0.000 0.978 42 E CA 0.848 57.322 56.400 0.123 0.000 0.839 42 E CB 0.344 30.120 29.700 0.126 0.000 0.787 42 E HN 0.416 nan 8.360 nan 0.000 0.473 43 K N 1.414 121.845 120.400 0.052 0.000 3.041 43 K HA 0.159 4.479 4.320 -0.000 0.000 0.243 43 K C -0.416 176.200 176.600 0.027 0.000 1.167 43 K CA 0.022 56.331 56.287 0.036 0.000 1.235 43 K CB 0.366 32.888 32.500 0.036 0.000 1.205 43 K HN -0.145 nan 8.250 nan 0.000 0.448 44 E N 0.360 120.572 120.200 0.021 0.000 2.677 44 E HA 0.118 4.468 4.350 -0.000 0.000 0.330 44 E C -0.709 175.888 176.600 -0.005 0.000 0.933 44 E CA -0.227 56.179 56.400 0.010 0.000 0.797 44 E CB 0.411 30.119 29.700 0.015 0.000 1.326 44 E HN 0.005 nan 8.360 nan 0.000 0.404 45 N N 2.289 120.983 118.700 -0.009 0.000 2.434 45 N HA 0.041 4.781 4.740 -0.000 0.000 0.196 45 N C -0.170 175.322 175.510 -0.031 0.000 1.183 45 N CA 0.225 53.262 53.050 -0.021 0.000 0.849 45 N CB 0.329 38.805 38.487 -0.018 0.000 0.992 45 N HN 0.184 nan 8.380 nan 0.000 0.460 46 V N 1.820 121.718 119.914 -0.027 0.000 2.521 46 V HA 0.105 4.225 4.120 -0.000 0.000 0.286 46 V C 0.632 176.696 176.094 -0.049 0.000 1.034 46 V CA -0.565 61.717 62.300 -0.029 0.000 1.045 46 V CB 1.047 32.862 31.823 -0.013 0.000 0.974 46 V HN -0.007 nan 8.190 nan 0.000 0.480 47 V N 5.353 125.237 119.914 -0.050 0.000 2.555 47 V HA 0.647 4.767 4.120 -0.000 0.000 0.302 47 V C -0.453 175.619 176.094 -0.037 0.000 1.038 47 V CA -0.680 61.583 62.300 -0.062 0.000 0.887 47 V CB 1.811 33.591 31.823 -0.073 0.000 0.991 47 V HN 0.598 nan 8.190 nan 0.000 0.434 48 I N 3.847 124.402 120.570 -0.025 0.000 2.488 48 I HA 0.431 4.601 4.170 -0.000 0.000 0.299 48 I C 0.150 176.271 176.117 0.007 0.000 0.984 48 I CA -0.286 61.015 61.300 0.002 0.000 1.250 48 I CB 1.365 39.386 38.000 0.035 0.000 1.389 48 I HN 0.774 nan 8.210 nan 0.000 0.488 49 N N 4.527 123.230 118.700 0.005 0.000 2.420 49 N HA 0.136 4.876 4.740 -0.000 0.000 0.249 49 N C -0.455 175.071 175.510 0.026 0.000 1.033 49 N CA -0.481 52.572 53.050 0.006 0.000 0.944 49 N CB 0.437 38.912 38.487 -0.019 0.000 1.113 49 N HN 0.479 nan 8.380 nan 0.000 0.502 50 N N 0.946 119.686 118.700 0.066 0.000 2.492 50 N HA 0.019 4.759 4.740 -0.000 0.000 0.262 50 N C -0.161 175.362 175.510 0.021 0.000 1.202 50 N CA -0.049 53.066 53.050 0.108 0.000 0.926 50 N CB 1.051 39.672 38.487 0.222 0.000 1.078 50 N HN 0.280 nan 8.380 nan 0.000 0.454 51 S N 0.497 116.159 115.700 -0.064 0.000 2.517 51 S HA 0.123 4.593 4.470 -0.000 0.000 0.214 51 S C -0.374 173.956 174.600 -0.450 0.000 0.991 51 S CA 0.101 58.114 58.200 -0.312 0.000 0.906 51 S CB -0.213 62.695 63.200 -0.486 0.000 0.789 51 S HN 0.600 nan 8.310 nan 0.000 0.513 52 Y N 0.906 121.269 120.300 0.104 0.000 2.562 52 Y HA 0.735 5.285 4.550 -0.000 0.000 0.343 52 Y C 0.115 176.117 175.900 0.170 0.000 1.025 52 Y CA -1.570 56.606 58.100 0.127 0.000 1.082 52 Y CB 0.968 39.509 38.460 0.134 0.000 1.264 52 Y HN 0.005 nan 8.280 nan 0.000 0.478 53 A N 2.392 125.382 122.820 0.283 0.000 2.312 53 A HA 0.880 5.200 4.320 -0.000 0.000 0.326 53 A C -1.345 176.357 177.584 0.196 0.000 1.172 53 A CA -0.449 51.636 52.037 0.080 0.000 0.821 53 A CB 0.080 19.084 19.000 0.007 0.000 1.166 53 A HN 0.657 nan 8.150 nan 0.000 0.493 54 F N -0.158 119.803 119.950 0.018 0.000 2.631 54 F HA 0.714 5.241 4.527 -0.000 0.000 0.308 54 F C -0.889 174.872 175.800 -0.064 0.000 1.097 54 F CA -1.256 56.738 58.000 -0.010 0.000 0.952 54 F CB 0.996 39.995 39.000 -0.002 0.000 1.307 54 F HN 0.385 nan 8.300 nan 0.000 0.450 55 V N 0.728 120.697 119.914 0.092 0.000 2.881 55 V HA 1.068 5.188 4.120 -0.000 0.000 0.316 55 V C 0.135 176.097 176.094 -0.219 0.000 1.070 55 V CA -0.208 62.031 62.300 -0.102 0.000 0.976 55 V CB 0.947 32.662 31.823 -0.180 0.000 1.038 55 V HN 1.483 nan 8.190 nan 0.000 0.446 56 G N 1.362 109.868 108.800 -0.490 0.000 2.321 56 G HA2 0.495 4.455 3.960 -0.000 0.000 0.296 56 G HA3 0.495 4.455 3.960 -0.000 0.000 0.296 56 G C -1.598 172.973 174.900 -0.547 0.000 1.287 56 G CA -0.869 43.808 45.100 -0.705 0.000 0.846 56 G HN 0.649 nan 8.290 nan 0.000 0.508 57 M N 0.278 119.748 119.600 -0.217 0.000 2.288 57 M HA 0.756 5.236 4.480 -0.000 0.000 0.334 57 M C 0.519 176.614 176.300 -0.343 0.000 1.150 57 M CA 0.773 55.989 55.300 -0.139 0.000 1.118 57 M CB 1.261 33.901 32.600 0.067 0.000 1.501 57 M HN 1.644 nan 8.290 nan 0.000 0.462 58 G N 0.518 108.976 108.800 -0.570 0.000 2.380 58 G HA2 0.481 4.441 3.960 -0.000 0.000 0.299 58 G HA3 0.481 4.441 3.960 -0.000 0.000 0.299 58 G C -2.059 172.438 174.900 -0.671 0.000 1.321 58 G CA -0.435 44.049 45.100 -1.027 0.000 0.823 58 G HN 0.793 nan 8.290 nan 0.000 0.496 59 S N -1.989 113.394 115.700 -0.528 0.000 2.607 59 S HA 0.725 5.195 4.470 -0.000 0.000 0.303 59 S C 1.072 175.574 174.600 -0.163 0.000 1.086 59 S CA 0.618 58.685 58.200 -0.221 0.000 0.995 59 S CB 1.712 64.878 63.200 -0.056 0.000 1.084 59 S HN 1.524 nan 8.310 nan 0.000 0.507 60 T N -0.812 113.675 114.554 -0.112 0.000 2.959 60 T HA 0.159 4.509 4.350 -0.000 0.000 0.254 60 T C 0.284 174.966 174.700 -0.031 0.000 1.003 60 T CA 0.378 62.434 62.100 -0.075 0.000 0.950 60 T CB -0.613 68.207 68.868 -0.079 0.000 1.090 60 T HN 0.668 nan 8.240 nan 0.000 0.503 61 D N 2.763 123.144 120.400 -0.032 0.000 2.644 61 D HA 0.271 4.911 4.640 -0.000 0.000 0.252 61 D C 0.680 176.983 176.300 0.005 0.000 1.254 61 D CA -0.318 53.675 54.000 -0.012 0.000 0.884 61 D CB -0.899 39.891 40.800 -0.017 0.000 1.034 61 D HN 0.795 nan 8.370 nan 0.000 0.473 62 I N -5.956 114.628 120.570 0.024 0.000 3.516 62 I HA 0.422 4.592 4.170 -0.000 0.000 0.307 62 I C 0.907 177.080 176.117 0.094 0.000 1.157 62 I CA -1.257 60.075 61.300 0.053 0.000 0.983 62 I CB 1.074 39.104 38.000 0.050 0.000 1.351 62 I HN -0.328 nan 8.210 nan 0.000 0.484 63 T N 0.482 115.116 114.554 0.132 0.000 2.708 63 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 63 T C 0.834 175.618 174.700 0.140 0.000 1.037 63 T CA 1.554 63.722 62.100 0.114 0.000 1.146 63 T CB -0.260 68.659 68.868 0.085 0.000 0.865 63 T HN 0.630 nan 8.240 nan 0.000 0.435 64 S N 1.389 117.226 115.700 0.228 0.000 2.681 64 S HA 0.480 4.950 4.470 -0.000 0.000 0.299 64 S C -2.740 172.020 174.600 0.266 0.000 1.113 64 S CA -1.379 56.952 58.200 0.218 0.000 1.013 64 S CB 1.495 64.720 63.200 0.042 0.000 1.076 64 S HN 0.111 nan 8.310 nan 0.000 0.534 65 P HA 0.159 nan 4.420 nan 0.000 0.275 65 P C -0.390 176.967 177.300 0.094 0.000 1.276 65 P CA -0.382 62.742 63.100 0.040 0.000 0.782 65 P CB -0.012 31.622 31.700 -0.109 0.000 0.851 66 V N 3.428 123.347 119.914 0.009 0.000 2.427 66 V HA 0.319 4.439 4.120 -0.000 0.000 0.268 66 V C -0.329 175.669 176.094 -0.160 0.000 1.046 66 V CA -0.411 61.859 62.300 -0.050 0.000 0.970 66 V CB 0.021 31.761 31.823 -0.140 0.000 1.001 66 V HN 0.159 nan 8.190 nan 0.000 0.476 67 L N 6.413 127.606 121.223 -0.051 0.000 2.282 67 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 67 L C 0.627 177.508 176.870 0.017 0.000 1.033 67 L CA -0.117 54.664 54.840 -0.100 0.000 0.807 67 L CB 1.490 43.581 42.059 0.053 0.000 1.209 67 L HN 0.695 nan 8.230 nan 0.000 0.423 68 Y N 0.439 120.795 120.300 0.093 0.000 2.314 68 Y HA 0.032 4.582 4.550 -0.000 0.000 0.293 68 Y C 0.579 176.574 175.900 0.159 0.000 1.129 68 Y CA -0.202 57.976 58.100 0.131 0.000 1.201 68 Y CB -0.591 37.987 38.460 0.197 0.000 0.999 68 Y HN 0.726 nan 8.280 nan 0.000 0.541 69 D N -3.659 116.923 120.400 0.303 0.000 2.738 69 D HA 0.548 5.188 4.640 -0.000 0.000 0.308 69 D C -0.231 176.202 176.300 0.223 0.000 1.311 69 D CA -0.341 53.825 54.000 0.276 0.000 0.799 69 D CB 1.246 42.311 40.800 0.442 0.000 1.332 69 D HN 0.238 nan 8.370 nan 0.000 0.441 70 G N -1.710 107.242 108.800 0.253 0.000 2.369 70 G HA2 0.507 4.467 3.960 -0.000 0.000 0.307 70 G HA3 0.507 4.467 3.960 -0.000 0.000 0.307 70 G C -1.194 173.808 174.900 0.171 0.000 1.327 70 G CA -0.397 44.827 45.100 0.205 0.000 0.963 70 G HN 1.224 nan 8.290 nan 0.000 0.590 71 V N -1.174 118.845 119.914 0.176 0.000 3.204 71 V HA 0.986 5.106 4.120 -0.000 0.000 0.316 71 V C 0.066 176.247 176.094 0.144 0.000 1.160 71 V CA -0.362 62.024 62.300 0.143 0.000 1.044 71 V CB 1.774 33.697 31.823 0.168 0.000 1.136 71 V HN 1.679 nan 8.190 nan 0.000 0.455 72 N N -1.355 117.409 118.700 0.106 0.000 3.157 72 N HA 0.299 5.039 4.740 -0.000 0.000 0.291 72 N C 0.152 175.712 175.510 0.083 0.000 1.515 72 N CA -0.388 52.742 53.050 0.135 0.000 0.807 72 N CB 0.787 39.333 38.487 0.097 0.000 1.672 72 N HN 0.715 nan 8.380 nan 0.000 0.592 73 E N -0.882 119.380 120.200 0.103 0.000 2.338 73 E HA -0.003 4.347 4.350 -0.000 0.000 0.197 73 E C 0.536 177.156 176.600 0.033 0.000 1.007 73 E CA 0.680 57.133 56.400 0.090 0.000 0.849 73 E CB -0.042 29.747 29.700 0.149 0.000 0.774 73 E HN 0.333 nan 8.360 nan 0.000 0.506 74 K N -0.058 120.300 120.400 -0.070 0.000 2.374 74 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 74 K C 1.019 177.568 176.600 -0.084 0.000 1.023 74 K CA 0.653 56.863 56.287 -0.128 0.000 1.103 74 K CB 1.031 33.314 32.500 -0.362 0.000 0.848 74 K HN 0.342 nan 8.250 nan 0.000 0.528 75 G N 1.410 110.185 108.800 -0.042 0.000 2.141 75 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.231 75 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.231 75 G C -0.093 174.797 174.900 -0.018 0.000 0.984 75 G CA -0.177 44.917 45.100 -0.010 0.000 0.660 75 G HN 0.272 nan 8.290 nan 0.000 0.525 76 L N 1.671 122.862 121.223 -0.053 0.000 2.305 76 L HA 0.772 5.112 4.340 -0.000 0.000 0.281 76 L C 0.865 177.731 176.870 -0.007 0.000 1.085 76 L CA -0.433 54.376 54.840 -0.052 0.000 0.813 76 L CB 0.777 42.764 42.059 -0.121 0.000 1.157 76 L HN 0.427 nan 8.230 nan 0.000 0.436 77 M N 3.748 123.347 119.600 -0.002 0.000 2.658 77 M HA 0.899 5.379 4.480 -0.000 0.000 0.295 77 M C -0.451 175.751 176.300 -0.164 0.000 1.248 77 M CA -0.705 54.572 55.300 -0.039 0.000 0.843 77 M CB 2.333 34.928 32.600 -0.008 0.000 1.749 77 M HN 0.520 nan 8.290 nan 0.000 0.464 78 G N 0.102 108.706 108.800 -0.328 0.000 2.451 78 G HA2 0.782 4.742 3.960 -0.000 0.000 0.292 78 G HA3 0.782 4.742 3.960 -0.000 0.000 0.292 78 G C -2.494 172.125 174.900 -0.468 0.000 1.427 78 G CA -0.257 44.434 45.100 -0.681 0.000 0.792 78 G HN 1.188 nan 8.290 nan 0.000 0.498 79 A N -0.373 122.151 122.820 -0.493 0.000 2.612 79 A HA 0.812 5.132 4.320 -0.000 0.000 0.293 79 A C -0.564 176.979 177.584 -0.068 0.000 1.075 79 A CA -0.413 51.581 52.037 -0.072 0.000 0.680 79 A CB 1.449 20.584 19.000 0.225 0.000 1.279 79 A HN 1.724 nan 8.150 nan 0.000 0.411 80 M N 1.066 120.716 119.600 0.083 0.000 2.149 80 M HA 0.814 5.294 4.480 -0.000 0.000 0.342 80 M C -1.544 174.764 176.300 0.013 0.000 1.068 80 M CA -0.383 54.962 55.300 0.075 0.000 0.991 80 M CB 0.749 33.492 32.600 0.238 0.000 1.596 80 M HN 0.373 nan 8.290 nan 0.000 0.439 81 L N 2.435 123.621 121.223 -0.062 0.000 2.303 81 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 81 L C -0.557 176.447 176.870 0.224 0.000 1.011 81 L CA -0.559 54.319 54.840 0.062 0.000 0.818 81 L CB 1.319 43.387 42.059 0.015 0.000 1.326 81 L HN 0.538 nan 8.230 nan 0.000 0.435 82 Y N 0.400 120.777 120.300 0.128 0.000 2.330 82 Y HA 0.125 4.675 4.550 -0.000 0.000 0.341 82 Y C -0.369 175.687 175.900 0.261 0.000 1.278 82 Y CA 0.591 58.790 58.100 0.166 0.000 1.453 82 Y CB 0.511 39.050 38.460 0.131 0.000 1.342 82 Y HN 0.443 nan 8.280 nan 0.000 0.590 83 Y N 2.156 122.396 120.300 -0.100 0.000 2.810 83 Y HA 0.531 5.081 4.550 -0.000 0.000 0.272 83 Y C -0.251 175.592 175.900 -0.095 0.000 0.938 83 Y CA -0.955 57.025 58.100 -0.200 0.000 1.129 83 Y CB -0.451 37.790 38.460 -0.365 0.000 1.192 83 Y HN 0.697 nan 8.280 nan 0.000 0.630 84 A N 0.894 123.725 122.820 0.019 0.000 2.547 84 A HA 0.354 4.674 4.320 -0.000 0.000 0.233 84 A C 1.526 179.067 177.584 -0.072 0.000 1.067 84 A CA 1.391 53.430 52.037 0.004 0.000 0.763 84 A CB -0.283 18.823 19.000 0.176 0.000 1.007 84 A HN 1.561 nan 8.150 nan 0.000 0.506 85 T N -2.076 112.400 114.554 -0.131 0.000 8.089 85 T HA -0.307 4.043 4.350 -0.000 0.000 0.315 85 T C 0.584 175.004 174.700 -0.466 0.000 2.025 85 T CA 2.579 64.531 62.100 -0.248 0.000 3.021 85 T CB -2.333 66.386 68.868 -0.249 0.000 2.356 85 T HN 0.902 nan 8.240 nan 0.000 1.220 86 F N 1.578 121.208 119.950 -0.533 0.000 2.537 86 F HA 0.701 5.228 4.527 -0.000 0.000 0.277 86 F C 1.943 177.493 175.800 -0.417 0.000 1.013 86 F CA -0.060 57.581 58.000 -0.597 0.000 1.332 86 F CB -0.347 37.982 39.000 -1.118 0.000 1.108 86 F HN 0.449 nan 8.300 nan 0.000 0.679 87 A N 1.776 124.465 122.820 -0.218 0.000 2.532 87 A HA 0.283 4.603 4.320 -0.000 0.000 0.269 87 A C 0.393 177.758 177.584 -0.365 0.000 1.079 87 A CA 0.837 52.816 52.037 -0.096 0.000 0.800 87 A CB -1.302 17.619 19.000 -0.131 0.000 1.000 87 A HN 0.333 nan 8.150 nan 0.000 0.522 88 T N 1.323 115.721 114.554 -0.260 0.000 2.807 88 T HA 0.683 5.033 4.350 -0.000 0.000 0.279 88 T C -0.654 173.931 174.700 -0.191 0.000 0.993 88 T CA -0.568 61.384 62.100 -0.247 0.000 0.970 88 T CB 0.743 69.565 68.868 -0.078 0.000 0.950 88 T HN 0.356 nan 8.240 nan 0.000 0.441 89 Y N 1.251 121.604 120.300 0.088 0.000 2.567 89 Y HA 0.742 5.292 4.550 -0.000 0.000 0.333 89 Y C 0.670 176.614 175.900 0.074 0.000 1.106 89 Y CA -1.531 56.625 58.100 0.092 0.000 1.157 89 Y CB 1.335 39.851 38.460 0.095 0.000 1.277 89 Y HN 1.048 nan 8.280 nan 0.000 0.490 90 A N 0.488 123.462 122.820 0.256 0.000 2.264 90 A HA 0.408 4.728 4.320 -0.000 0.000 0.304 90 A C 0.283 177.946 177.584 0.132 0.000 1.100 90 A CA -0.329 51.802 52.037 0.155 0.000 0.839 90 A CB 0.335 19.411 19.000 0.127 0.000 1.121 90 A HN 0.798 nan 8.150 nan 0.000 0.496 91 D N -0.570 119.888 120.400 0.096 0.000 2.301 91 D HA 0.133 4.773 4.640 -0.000 0.000 0.206 91 D C -0.120 176.219 176.300 0.066 0.000 0.979 91 D CA 1.048 55.096 54.000 0.079 0.000 0.874 91 D CB 0.420 41.259 40.800 0.065 0.000 0.968 91 D HN 0.524 nan 8.370 nan 0.000 0.510 92 E N 0.028 120.266 120.200 0.063 0.000 2.367 92 E HA 0.388 4.737 4.350 -0.000 0.000 0.273 92 E C -2.546 174.090 176.600 0.060 0.000 0.903 92 E CA -2.094 54.339 56.400 0.055 0.000 0.764 92 E CB 1.662 31.388 29.700 0.043 0.000 1.252 92 E HN -0.132 nan 8.360 nan 0.000 0.446 93 P HA 0.092 nan 4.420 nan 0.000 0.276 93 P C -0.162 177.167 177.300 0.048 0.000 1.235 93 P CA -0.304 62.833 63.100 0.060 0.000 0.772 93 P CB 0.512 32.246 31.700 0.057 0.000 0.871 94 K N 3.652 124.083 120.400 0.052 0.000 2.491 94 K HA -0.066 4.254 4.320 -0.000 0.000 0.279 94 K C -0.286 176.329 176.600 0.024 0.000 1.026 94 K CA -0.211 56.100 56.287 0.039 0.000 1.070 94 K CB 0.259 32.784 32.500 0.042 0.000 0.887 94 K HN 0.271 nan 8.250 nan 0.000 0.481 95 K N 3.342 123.753 120.400 0.019 0.000 2.405 95 K HA 0.047 4.367 4.320 -0.000 0.000 0.273 95 K C 0.908 177.509 176.600 0.001 0.000 1.116 95 K CA 0.620 56.912 56.287 0.009 0.000 1.155 95 K CB -0.263 32.242 32.500 0.008 0.000 0.858 95 K HN 0.835 nan 8.250 nan 0.000 0.477 96 G N 1.062 109.857 108.800 -0.009 0.000 2.255 96 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.196 96 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.196 96 G C 0.224 175.099 174.900 -0.041 0.000 0.998 96 G CA -0.003 45.083 45.100 -0.023 0.000 0.656 96 G HN 1.063 nan 8.290 nan 0.000 0.490 97 T N -1.026 113.512 114.554 -0.027 0.000 2.905 97 T HA 0.805 5.155 4.350 -0.000 0.000 0.283 97 T C -0.126 174.561 174.700 -0.021 0.000 1.031 97 T CA 0.533 62.609 62.100 -0.040 0.000 1.002 97 T CB 2.230 71.105 68.868 0.012 0.000 1.200 97 T HN 1.231 nan 8.240 nan 0.000 0.560 98 T N -1.407 113.148 114.554 0.001 0.000 2.916 98 T HA 0.688 5.038 4.350 -0.000 0.000 0.298 98 T C 0.468 175.281 174.700 0.188 0.000 1.031 98 T CA -0.680 61.461 62.100 0.068 0.000 0.993 98 T CB 1.080 69.974 68.868 0.043 0.000 1.045 98 T HN 1.070 nan 8.240 nan 0.000 0.454 99 G N 1.542 110.420 108.800 0.130 0.000 2.432 99 G HA2 0.492 4.452 3.960 -0.000 0.000 0.239 99 G HA3 0.492 4.452 3.960 -0.000 0.000 0.239 99 G C -0.621 174.350 174.900 0.120 0.000 1.291 99 G CA -0.480 44.690 45.100 0.117 0.000 0.863 99 G HN 1.035 nan 8.290 nan 0.000 0.560 100 I N 1.747 122.353 120.570 0.061 0.000 2.571 100 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 100 I C -0.602 175.501 176.117 -0.024 0.000 1.115 100 I CA -1.127 60.161 61.300 -0.020 0.000 1.045 100 I CB 1.863 39.719 38.000 -0.239 0.000 1.238 100 I HN 0.476 nan 8.210 nan 0.000 0.424 101 N N 8.616 127.349 118.700 0.054 0.000 2.483 101 N HA 0.162 4.902 4.740 -0.000 0.000 0.264 101 N C -1.957 173.505 175.510 -0.080 0.000 1.197 101 N CA -1.210 51.836 53.050 -0.006 0.000 0.927 101 N CB 1.643 40.171 38.487 0.067 0.000 1.065 101 N HN 0.375 nan 8.380 nan 0.000 0.461 102 P HA -0.176 nan 4.420 nan 0.000 0.217 102 P C 1.402 178.707 177.300 0.007 0.000 1.151 102 P CA 0.773 63.808 63.100 -0.108 0.000 0.849 102 P CB 0.273 31.811 31.700 -0.270 0.000 0.787 103 V N -2.140 117.713 119.914 -0.100 0.000 2.913 103 V HA -0.182 3.938 4.120 -0.000 0.000 0.260 103 V C 1.371 177.338 176.094 -0.212 0.000 1.098 103 V CA 1.566 63.777 62.300 -0.149 0.000 1.121 103 V CB -1.140 30.507 31.823 -0.293 0.000 0.714 103 V HN 0.053 nan 8.190 nan 0.000 0.487 104 Y N -1.621 118.652 120.300 -0.045 0.000 2.457 104 Y HA 0.182 4.732 4.550 -0.000 0.000 0.263 104 Y C 2.020 177.839 175.900 -0.135 0.000 1.164 104 Y CA 0.148 58.206 58.100 -0.070 0.000 1.274 104 Y CB -0.107 38.304 38.460 -0.081 0.000 1.097 104 Y HN 0.071 nan 8.280 nan 0.000 0.523 105 V N -0.015 119.857 119.914 -0.069 0.000 2.287 105 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 105 V C 2.193 178.202 176.094 -0.142 0.000 1.053 105 V CA 1.592 63.750 62.300 -0.237 0.000 1.027 105 V CB -0.461 31.030 31.823 -0.553 0.000 0.646 105 V HN 0.293 nan 8.190 nan 0.000 0.447 106 I N -0.020 120.528 120.570 -0.036 0.000 2.163 106 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 106 I C 2.641 178.676 176.117 -0.137 0.000 1.081 106 I CA 1.615 62.925 61.300 0.016 0.000 1.353 106 I CB -1.544 36.494 38.000 0.063 0.000 1.054 106 I HN 0.289 nan 8.210 nan 0.000 0.407 107 S N 0.670 116.326 115.700 -0.072 0.000 2.380 107 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 107 S C 1.930 176.445 174.600 -0.142 0.000 1.050 107 S CA 1.527 59.690 58.200 -0.061 0.000 1.100 107 S CB -0.320 63.009 63.200 0.215 0.000 0.984 107 S HN 0.445 nan 8.310 nan 0.000 0.434 108 Q N 0.419 120.182 119.800 -0.062 0.000 2.045 108 Q HA -0.083 4.257 4.340 -0.000 0.000 0.206 108 Q C 2.499 178.422 176.000 -0.128 0.000 0.991 108 Q CA 1.278 57.035 55.803 -0.077 0.000 0.851 108 Q CB -1.063 27.587 28.738 -0.146 0.000 0.911 108 Q HN 0.461 nan 8.270 nan 0.000 0.418 109 V N 0.929 120.723 119.914 -0.201 0.000 2.343 109 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 109 V C 2.357 178.279 176.094 -0.288 0.000 1.051 109 V CA 1.272 63.413 62.300 -0.265 0.000 1.036 109 V CB -0.538 31.038 31.823 -0.411 0.000 0.654 109 V HN 0.208 nan 8.190 nan 0.000 0.451 110 L N 1.088 122.070 121.223 -0.402 0.000 2.093 110 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 110 L C 2.383 178.984 176.870 -0.448 0.000 1.085 110 L CA 2.229 56.723 54.840 -0.576 0.000 0.755 110 L CB -1.365 40.095 42.059 -0.998 0.000 0.904 110 L HN 0.321 nan 8.230 nan 0.000 0.435 111 G N -1.652 106.956 108.800 -0.321 0.000 2.484 111 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 111 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 111 G C 1.271 176.388 174.900 0.362 0.000 1.130 111 G CA 0.824 46.114 45.100 0.318 0.000 0.784 111 G HN 0.497 nan 8.290 nan 0.000 0.543 112 N N -1.738 117.084 118.700 0.203 0.000 2.210 112 N HA 0.174 4.914 4.740 -0.000 0.000 0.203 112 N C -0.262 175.369 175.510 0.202 0.000 1.175 112 N CA -0.182 53.028 53.050 0.267 0.000 0.894 112 N CB 0.960 39.522 38.487 0.125 0.000 1.041 112 N HN 0.190 nan 8.380 nan 0.000 0.506 113 C N -0.465 118.820 119.300 -0.026 0.000 2.470 113 C HA 0.500 4.960 4.460 -0.000 0.000 0.341 113 C C 1.582 176.404 174.990 -0.280 0.000 1.190 113 C CA -0.742 58.199 59.018 -0.128 0.000 1.904 113 C CB 1.657 29.285 27.740 -0.186 0.000 2.354 113 C HN 0.031 nan 8.230 nan 0.000 0.509 114 V N 0.340 120.117 119.914 -0.228 0.000 3.612 114 V HA 0.210 4.330 4.120 -0.000 0.000 0.268 114 V C 0.680 176.683 176.094 -0.153 0.000 1.365 114 V CA 0.893 63.045 62.300 -0.246 0.000 1.044 114 V CB 0.151 31.863 31.823 -0.185 0.000 0.820 114 V HN 0.998 nan 8.190 nan 0.000 0.444 115 T N -0.758 113.717 114.554 -0.132 0.000 2.816 115 T HA 0.334 4.684 4.350 -0.000 0.000 0.299 115 T C 0.846 175.480 174.700 -0.110 0.000 1.230 115 T CA 0.264 62.306 62.100 -0.097 0.000 1.007 115 T CB 2.271 71.099 68.868 -0.065 0.000 1.289 115 T HN -0.135 nan 8.240 nan 0.000 0.508 116 V N -0.432 119.438 119.914 -0.074 0.000 2.427 116 V HA -0.072 4.048 4.120 -0.000 0.000 0.248 116 V C 1.618 177.671 176.094 -0.070 0.000 1.051 116 V CA 2.055 64.315 62.300 -0.066 0.000 1.048 116 V CB -1.021 30.791 31.823 -0.018 0.000 0.666 116 V HN 0.823 nan 8.190 nan 0.000 0.456 117 D N 0.811 121.180 120.400 -0.053 0.000 2.117 117 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 117 D C 1.913 178.176 176.300 -0.061 0.000 0.987 117 D CA 1.636 55.609 54.000 -0.045 0.000 0.829 117 D CB -0.347 40.434 40.800 -0.031 0.000 0.961 117 D HN 0.443 nan 8.370 nan 0.000 0.460 118 D N 0.209 120.563 120.400 -0.077 0.000 2.104 118 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 118 D C 2.284 178.514 176.300 -0.117 0.000 0.994 118 D CA 0.654 54.604 54.000 -0.084 0.000 0.830 118 D CB -0.282 40.464 40.800 -0.090 0.000 0.959 118 D HN 0.097 nan 8.370 nan 0.000 0.452 119 V N 1.379 121.181 119.914 -0.187 0.000 2.392 119 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 119 V C 2.492 178.487 176.094 -0.166 0.000 1.059 119 V CA 1.085 63.216 62.300 -0.281 0.000 1.051 119 V CB -0.370 31.146 31.823 -0.511 0.000 0.658 119 V HN 0.170 nan 8.190 nan 0.000 0.455 120 I N -0.156 120.354 120.570 -0.100 0.000 2.133 120 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 120 I C 2.579 178.676 176.117 -0.033 0.000 1.074 120 I CA 1.898 63.170 61.300 -0.047 0.000 1.342 120 I CB -0.476 37.506 38.000 -0.030 0.000 1.053 120 I HN 0.282 nan 8.210 nan 0.000 0.404 121 E N 0.950 121.126 120.200 -0.039 0.000 2.086 121 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 121 E C 2.218 178.798 176.600 -0.033 0.000 1.012 121 E CA 1.511 57.890 56.400 -0.034 0.000 0.812 121 E CB 0.089 29.767 29.700 -0.036 0.000 0.743 121 E HN 0.148 nan 8.360 nan 0.000 0.453 122 K N 0.352 120.734 120.400 -0.030 0.000 1.985 122 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 122 K C 2.128 178.788 176.600 0.099 0.000 1.047 122 K CA 0.866 57.162 56.287 0.014 0.000 0.932 122 K CB -0.571 31.938 32.500 0.014 0.000 0.716 122 K HN 0.215 nan 8.250 nan 0.000 0.439 123 L N 1.264 122.546 121.223 0.097 0.000 2.079 123 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 123 L C 2.259 179.204 176.870 0.126 0.000 1.081 123 L CA 1.665 56.604 54.840 0.164 0.000 0.752 123 L CB -1.318 40.771 42.059 0.050 0.000 0.896 123 L HN 0.283 nan 8.230 nan 0.000 0.433 124 T N 0.232 114.811 114.554 0.042 0.000 2.680 124 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 124 T C 1.649 176.340 174.700 -0.016 0.000 1.033 124 T CA 1.956 64.062 62.100 0.011 0.000 1.152 124 T CB -0.203 68.657 68.868 -0.014 0.000 0.859 124 T HN 0.559 nan 8.240 nan 0.000 0.452 125 S N -0.359 115.285 115.700 -0.094 0.000 2.660 125 S HA 0.248 4.718 4.470 -0.000 0.000 0.227 125 S C -0.135 174.286 174.600 -0.297 0.000 0.948 125 S CA -0.567 57.511 58.200 -0.203 0.000 0.948 125 S CB -0.282 62.738 63.200 -0.300 0.000 0.779 125 S HN 0.391 nan 8.310 nan 0.000 0.487 126 Y N 0.790 121.087 120.300 -0.005 0.000 2.650 126 Y HA 0.653 5.203 4.550 -0.000 0.000 0.331 126 Y C 0.327 176.240 175.900 0.022 0.000 1.082 126 Y CA -1.204 56.897 58.100 0.001 0.000 1.171 126 Y CB 1.876 40.329 38.460 -0.012 0.000 1.326 126 Y HN -0.047 nan 8.280 nan 0.000 0.513 127 T N 2.548 117.248 114.554 0.244 0.000 3.187 127 T HA 0.296 4.646 4.350 -0.000 0.000 0.328 127 T C -1.114 173.668 174.700 0.138 0.000 0.951 127 T CA -0.656 61.540 62.100 0.160 0.000 1.049 127 T CB 0.190 69.129 68.868 0.119 0.000 1.015 127 T HN 0.272 nan 8.240 nan 0.000 0.461 128 L N 4.135 125.444 121.223 0.142 0.000 2.559 128 L HA 0.167 4.507 4.340 -0.000 0.000 0.274 128 L C 0.220 177.136 176.870 0.076 0.000 1.205 128 L CA 0.342 55.234 54.840 0.087 0.000 0.907 128 L CB 0.150 42.321 42.059 0.187 0.000 1.153 128 L HN 0.378 nan 8.230 nan 0.000 0.490 129 L N 3.216 124.424 121.223 -0.025 0.000 2.387 129 L HA 0.252 4.592 4.340 -0.000 0.000 0.266 129 L C 0.934 177.761 176.870 -0.073 0.000 1.059 129 L CA -0.303 54.539 54.840 0.003 0.000 0.801 129 L CB 1.511 43.580 42.059 0.015 0.000 1.223 129 L HN 0.592 nan 8.230 nan 0.000 0.456 130 N N 0.701 119.429 118.700 0.046 0.000 2.362 130 N HA -0.032 4.708 4.740 -0.000 0.000 0.211 130 N C 0.200 175.742 175.510 0.053 0.000 1.170 130 N CA 0.064 53.170 53.050 0.093 0.000 0.828 130 N CB 0.085 38.667 38.487 0.159 0.000 1.034 130 N HN 0.443 nan 8.380 nan 0.000 0.475 131 E N 0.397 120.599 120.200 0.004 0.000 2.328 131 E HA 0.193 4.543 4.350 -0.000 0.000 0.265 131 E C 0.045 176.649 176.600 0.005 0.000 1.057 131 E CA -0.444 55.966 56.400 0.016 0.000 0.916 131 E CB 0.526 30.236 29.700 0.015 0.000 0.993 131 E HN 0.323 nan 8.360 nan 0.000 0.446 132 A N 4.629 127.471 122.820 0.038 0.000 2.256 132 A HA 0.247 4.567 4.320 -0.000 0.000 0.276 132 A C -0.012 177.563 177.584 -0.016 0.000 1.259 132 A CA 0.008 52.064 52.037 0.031 0.000 0.813 132 A CB 0.241 19.290 19.000 0.081 0.000 1.200 132 A HN 0.883 nan 8.150 nan 0.000 0.506 133 N N -3.135 115.537 118.700 -0.048 0.000 2.494 133 N HA 0.349 5.089 4.740 -0.000 0.000 0.270 133 N C -0.391 175.091 175.510 -0.048 0.000 1.285 133 N CA -0.552 52.461 53.050 -0.062 0.000 0.812 133 N CB 0.836 39.254 38.487 -0.117 0.000 1.557 133 N HN 0.363 nan 8.380 nan 0.000 0.487 134 I N 0.817 121.371 120.570 -0.027 0.000 2.761 134 I HA 0.100 4.270 4.170 -0.000 0.000 0.261 134 I C 1.628 177.734 176.117 -0.018 0.000 1.198 134 I CA 0.478 61.773 61.300 -0.009 0.000 1.482 134 I CB -0.226 37.778 38.000 0.006 0.000 1.100 134 I HN 0.730 nan 8.210 nan 0.000 0.445 135 I N -1.926 118.620 120.570 -0.039 0.000 2.315 135 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 135 I C 1.681 177.774 176.117 -0.040 0.000 1.117 135 I CA 1.712 62.994 61.300 -0.031 0.000 1.404 135 I CB -0.353 37.629 38.000 -0.029 0.000 1.071 135 I HN 0.132 nan 8.210 nan 0.000 0.419 136 L N 0.362 121.512 121.223 -0.122 0.000 2.526 136 L HA 0.449 4.789 4.340 -0.000 0.000 0.210 136 L C 1.730 178.528 176.870 -0.120 0.000 1.048 136 L CA 0.781 55.505 54.840 -0.193 0.000 0.852 136 L CB 0.099 41.832 42.059 -0.543 0.000 1.128 136 L HN 0.520 nan 8.230 nan 0.000 0.482 137 G N 0.532 109.265 108.800 -0.112 0.000 2.175 137 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.182 137 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.182 137 G C -0.028 175.009 174.900 0.228 0.000 1.003 137 G CA -0.017 45.137 45.100 0.091 0.000 0.666 137 G HN 0.313 nan 8.290 nan 0.000 0.506 138 F N -2.615 117.377 119.950 0.069 0.000 2.842 138 F HA 0.775 5.302 4.527 -0.000 0.000 0.319 138 F C -0.440 175.404 175.800 0.074 0.000 1.159 138 F CA -1.439 56.604 58.000 0.072 0.000 0.902 138 F CB 0.611 39.661 39.000 0.084 0.000 1.311 138 F HN 0.823 nan 8.300 nan 0.000 0.453 139 A N 2.770 125.744 122.820 0.257 0.000 2.269 139 A HA 0.680 5.000 4.320 -0.000 0.000 0.302 139 A C -2.594 175.199 177.584 0.349 0.000 1.266 139 A CA -1.698 50.421 52.037 0.137 0.000 0.894 139 A CB -0.528 18.519 19.000 0.078 0.000 1.147 139 A HN 0.497 nan 8.150 nan 0.000 0.537 140 P HA 0.155 nan 4.420 nan 0.000 0.268 140 P C -2.771 174.622 177.300 0.154 0.000 1.204 140 P CA -1.100 62.120 63.100 0.200 0.000 0.768 140 P CB 0.093 31.821 31.700 0.047 0.000 0.842 141 P HA 0.195 nan 4.420 nan 0.000 0.270 141 P C -0.608 176.586 177.300 -0.177 0.000 1.242 141 P CA 0.509 63.546 63.100 -0.106 0.000 0.768 141 P CB 0.418 31.995 31.700 -0.205 0.000 0.820 142 L N 4.220 125.470 121.223 0.045 0.000 2.303 142 L HA 0.638 4.978 4.340 -0.000 0.000 0.256 142 L C 0.397 177.143 176.870 -0.206 0.000 1.034 142 L CA -0.926 53.865 54.840 -0.082 0.000 0.832 142 L CB 2.173 44.126 42.059 -0.176 0.000 1.403 142 L HN 0.540 nan 8.230 nan 0.000 0.419 143 H N -1.737 116.940 119.070 -0.654 0.000 3.012 143 H HA 0.681 5.237 4.556 -0.000 0.000 0.367 143 H C -1.959 172.895 175.328 -0.789 0.000 1.211 143 H CA -0.957 54.621 56.048 -0.784 0.000 1.139 143 H CB 1.661 30.931 29.762 -0.820 0.000 1.838 143 H HN 0.337 nan 8.280 nan 0.000 0.550 144 Y N 0.012 120.237 120.300 -0.125 0.000 2.562 144 Y HA 0.619 5.169 4.550 -0.000 0.000 0.343 144 Y C 0.078 175.766 175.900 -0.353 0.000 1.025 144 Y CA -1.000 56.957 58.100 -0.238 0.000 1.082 144 Y CB 2.719 41.143 38.460 -0.060 0.000 1.264 144 Y HN 0.845 nan 8.280 nan 0.000 0.478 145 T N 1.919 116.180 114.554 -0.488 0.000 2.993 145 T HA 0.721 5.071 4.350 -0.000 0.000 0.312 145 T C -1.989 172.171 174.700 -0.899 0.000 1.115 145 T CA -0.619 61.197 62.100 -0.474 0.000 1.027 145 T CB 0.341 69.031 68.868 -0.295 0.000 1.116 145 T HN 0.379 nan 8.240 nan 0.000 0.464 146 F N 1.981 121.823 119.950 -0.181 0.000 2.556 146 F HA 0.614 5.141 4.527 -0.000 0.000 0.314 146 F C 0.375 176.053 175.800 -0.203 0.000 1.106 146 F CA -0.678 57.184 58.000 -0.230 0.000 0.911 146 F CB 2.800 41.705 39.000 -0.158 0.000 1.190 146 F HN 0.397 nan 8.300 nan 0.000 0.448 147 T N 1.434 115.943 114.554 -0.075 0.000 2.824 147 T HA 0.438 4.788 4.350 -0.000 0.000 0.282 147 T C -0.804 173.889 174.700 -0.012 0.000 0.993 147 T CA -0.921 61.155 62.100 -0.040 0.000 0.967 147 T CB 1.473 70.315 68.868 -0.043 0.000 0.960 147 T HN 0.557 nan 8.240 nan 0.000 0.441 148 D N 1.810 122.207 120.400 -0.004 0.000 2.511 148 D HA 0.543 5.183 4.640 -0.000 0.000 0.276 148 D C 1.239 177.537 176.300 -0.004 0.000 1.220 148 D CA -0.905 53.086 54.000 -0.015 0.000 1.077 148 D CB 0.324 41.107 40.800 -0.029 0.000 1.126 148 D HN 0.428 nan 8.370 nan 0.000 0.583 149 A N -0.693 122.122 122.820 -0.008 0.000 2.167 149 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 149 A C 1.896 179.484 177.584 0.006 0.000 1.151 149 A CA 1.148 53.188 52.037 0.005 0.000 0.735 149 A CB -0.979 18.022 19.000 0.001 0.000 0.802 149 A HN 0.538 nan 8.150 nan 0.000 0.467 150 S N -1.791 113.910 115.700 0.001 0.000 2.436 150 S HA 0.329 4.799 4.470 -0.000 0.000 0.228 150 S C 1.465 176.069 174.600 0.007 0.000 1.014 150 S CA 1.267 59.468 58.200 0.002 0.000 0.950 150 S CB -0.198 63.001 63.200 -0.001 0.000 0.784 150 S HN 1.736 nan 8.310 nan 0.000 0.504 151 G N 0.297 109.102 108.800 0.009 0.000 2.175 151 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.182 151 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.182 151 G C -0.314 174.594 174.900 0.014 0.000 1.003 151 G CA -0.048 45.061 45.100 0.015 0.000 0.666 151 G HN 0.569 nan 8.290 nan 0.000 0.506 152 E N 1.140 121.345 120.200 0.008 0.000 2.227 152 E HA 0.580 4.930 4.350 -0.000 0.000 0.282 152 E C -0.109 176.495 176.600 0.007 0.000 1.015 152 E CA -0.126 56.279 56.400 0.007 0.000 0.823 152 E CB 0.751 30.454 29.700 0.004 0.000 1.081 152 E HN 0.256 nan 8.360 nan 0.000 0.396 153 S N 3.538 119.240 115.700 0.003 0.000 2.593 153 S HA 0.635 5.105 4.470 -0.000 0.000 0.297 153 S C -0.335 174.254 174.600 -0.018 0.000 1.112 153 S CA -0.813 57.381 58.200 -0.009 0.000 1.043 153 S CB 0.930 64.123 63.200 -0.012 0.000 1.054 153 S HN 0.515 nan 8.310 nan 0.000 0.516 154 I N -1.587 118.979 120.570 -0.007 0.000 2.722 154 I HA 0.782 4.952 4.170 -0.000 0.000 0.295 154 I C -1.191 174.923 176.117 -0.005 0.000 1.161 154 I CA -1.020 60.281 61.300 0.003 0.000 1.032 154 I CB 1.700 39.733 38.000 0.054 0.000 1.244 154 I HN 0.332 nan 8.210 nan 0.000 0.421 155 V N 5.706 125.606 119.914 -0.024 0.000 2.513 155 V HA 0.562 4.682 4.120 -0.000 0.000 0.299 155 V C -0.319 175.856 176.094 0.134 0.000 1.035 155 V CA -0.505 61.797 62.300 0.003 0.000 0.889 155 V CB 1.760 33.520 31.823 -0.105 0.000 0.988 155 V HN 0.512 nan 8.190 nan 0.000 0.440 156 I N 3.925 124.591 120.570 0.160 0.000 2.389 156 I HA 0.539 4.709 4.170 -0.000 0.000 0.288 156 I C -0.136 176.099 176.117 0.197 0.000 0.999 156 I CA -0.544 60.884 61.300 0.213 0.000 1.129 156 I CB 1.602 39.791 38.000 0.314 0.000 1.288 156 I HN 0.697 nan 8.210 nan 0.000 0.444 157 E N 7.694 127.991 120.200 0.161 0.000 2.216 157 E HA 0.344 4.694 4.350 -0.000 0.000 0.260 157 E C -2.374 174.328 176.600 0.169 0.000 0.880 157 E CA -1.720 54.727 56.400 0.078 0.000 0.765 157 E CB 2.352 32.088 29.700 0.061 0.000 1.174 157 E HN 0.260 nan 8.360 nan 0.000 0.417 158 P HA 0.057 nan 4.420 nan 0.000 0.249 158 P C -0.778 176.657 177.300 0.224 0.000 1.737 158 P CA -0.030 63.212 63.100 0.237 0.000 1.128 158 P CB 0.274 32.151 31.700 0.294 0.000 1.942 159 D N 1.398 121.930 120.400 0.220 0.000 2.383 159 D HA 0.091 4.731 4.640 -0.000 0.000 0.248 159 D C 1.321 177.699 176.300 0.130 0.000 1.170 159 D CA -0.393 53.740 54.000 0.222 0.000 0.977 159 D CB 1.544 42.484 40.800 0.233 0.000 1.120 159 D HN 0.103 nan 8.370 nan 0.000 0.481 160 K N -0.404 120.055 120.400 0.097 0.000 2.211 160 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 160 K C 1.613 178.246 176.600 0.055 0.000 1.050 160 K CA 1.130 57.444 56.287 0.045 0.000 0.945 160 K CB 0.076 32.577 32.500 0.002 0.000 0.732 160 K HN 0.480 nan 8.250 nan 0.000 0.451 161 T N -2.347 112.251 114.554 0.075 0.000 3.055 161 T HA 0.198 4.548 4.350 -0.000 0.000 0.265 161 T C 0.929 175.673 174.700 0.073 0.000 1.111 161 T CA 0.346 62.487 62.100 0.068 0.000 1.118 161 T CB 0.223 69.135 68.868 0.074 0.000 0.909 161 T HN 0.350 nan 8.240 nan 0.000 0.501 162 G N 1.114 109.968 108.800 0.091 0.000 2.343 162 G HA2 0.173 4.133 3.960 -0.000 0.000 0.465 162 G HA3 0.173 4.133 3.960 -0.000 0.000 0.465 162 G C -1.086 173.883 174.900 0.114 0.000 1.282 162 G CA -0.853 44.306 45.100 0.099 0.000 0.996 162 G HN 0.263 nan 8.290 nan 0.000 0.521 163 I N 1.123 121.765 120.570 0.119 0.000 2.906 163 I HA 0.147 4.317 4.170 -0.000 0.000 0.301 163 I C 1.022 177.188 176.117 0.082 0.000 1.221 163 I CA 0.903 62.277 61.300 0.122 0.000 1.435 163 I CB -0.252 37.819 38.000 0.118 0.000 1.345 163 I HN 0.451 nan 8.210 nan 0.000 0.558 164 T N 8.127 122.727 114.554 0.078 0.000 2.792 164 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 164 T C -0.021 174.620 174.700 -0.098 0.000 0.990 164 T CA -0.454 61.640 62.100 -0.010 0.000 0.960 164 T CB 1.443 70.338 68.868 0.045 0.000 0.939 164 T HN 0.505 nan 8.240 nan 0.000 0.439 165 I N 0.824 121.275 120.570 -0.198 0.000 2.433 165 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 165 I C -0.751 175.166 176.117 -0.333 0.000 1.001 165 I CA -0.679 60.524 61.300 -0.163 0.000 1.119 165 I CB 1.447 39.424 38.000 -0.038 0.000 1.289 165 I HN 0.556 nan 8.210 nan 0.000 0.438 166 H N 6.274 125.353 119.070 0.014 0.000 2.595 166 H HA 0.490 5.046 4.556 -0.000 0.000 0.313 166 H C -0.574 174.716 175.328 -0.062 0.000 1.023 166 H CA -0.770 55.268 56.048 -0.016 0.000 1.218 166 H CB 1.199 30.910 29.762 -0.086 0.000 1.403 166 H HN 0.467 nan 8.280 nan 0.000 0.477 167 R N 1.697 122.234 120.500 0.063 0.000 2.500 167 R HA 0.146 4.486 4.340 -0.000 0.000 0.277 167 R C 0.562 176.883 176.300 0.036 0.000 1.026 167 R CA -0.727 55.393 56.100 0.033 0.000 1.058 167 R CB 1.127 31.443 30.300 0.027 0.000 1.078 167 R HN 0.674 nan 8.270 nan 0.000 0.509 168 K N 0.272 120.684 120.400 0.020 0.000 3.156 168 K HA -0.206 4.114 4.320 -0.000 0.000 0.266 168 K C 0.548 177.171 176.600 0.038 0.000 0.966 168 K CA 1.164 57.467 56.287 0.026 0.000 0.719 168 K CB -1.391 31.131 32.500 0.037 0.000 1.333 168 K HN 0.931 nan 8.250 nan 0.000 0.468 169 T N -2.059 112.492 114.554 -0.004 0.000 2.715 169 T HA 0.270 4.620 4.350 -0.000 0.000 0.320 169 T C 1.569 176.323 174.700 0.090 0.000 1.046 169 T CA 0.075 62.185 62.100 0.018 0.000 0.983 169 T CB 0.478 69.156 68.868 -0.316 0.000 1.183 169 T HN 0.338 nan 8.240 nan 0.000 0.522 170 I N -2.614 118.071 120.570 0.192 0.000 3.684 170 I HA 0.439 4.609 4.170 -0.000 0.000 0.304 170 I C 1.412 177.561 176.117 0.053 0.000 1.278 170 I CA -0.035 61.332 61.300 0.111 0.000 1.272 170 I CB -1.032 37.029 38.000 0.102 0.000 1.029 170 I HN 0.992 nan 8.210 nan 0.000 0.458 171 G N 1.623 110.452 108.800 0.049 0.000 2.256 171 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.272 171 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.272 171 G C -0.227 174.673 174.900 -0.000 0.000 1.076 171 G CA 0.164 45.282 45.100 0.030 0.000 0.882 171 G HN 0.355 nan 8.290 nan 0.000 0.497 172 V N 0.628 120.536 119.914 -0.010 0.000 2.760 172 V HA 0.879 4.999 4.120 -0.000 0.000 0.309 172 V C 0.153 176.204 176.094 -0.072 0.000 1.077 172 V CA -0.581 61.603 62.300 -0.193 0.000 0.910 172 V CB 2.193 33.673 31.823 -0.572 0.000 1.008 172 V HN 0.563 nan 8.190 nan 0.000 0.424 173 M N 2.843 122.392 119.600 -0.085 0.000 2.520 173 M HA 0.653 5.133 4.480 -0.000 0.000 0.280 173 M C -0.890 175.435 176.300 0.041 0.000 1.232 173 M CA 0.094 55.450 55.300 0.094 0.000 0.892 173 M CB 2.692 35.302 32.600 0.016 0.000 1.728 173 M HN 0.796 nan 8.290 nan 0.000 0.475 174 T N 0.781 115.445 114.554 0.183 0.000 2.597 174 T HA 0.501 4.851 4.350 -0.000 0.000 0.247 174 T C -0.723 174.173 174.700 0.326 0.000 0.894 174 T CA -0.474 61.731 62.100 0.175 0.000 1.250 174 T CB 0.883 69.858 68.868 0.179 0.000 1.600 174 T HN 0.828 nan 8.240 nan 0.000 0.456 175 N N -0.097 118.783 118.700 0.300 0.000 2.909 175 N HA 0.524 5.264 4.740 -0.000 0.000 0.326 175 N C -0.565 175.095 175.510 0.251 0.000 1.368 175 N CA -0.738 52.516 53.050 0.341 0.000 0.797 175 N CB 0.244 38.889 38.487 0.264 0.000 1.150 175 N HN 0.330 nan 8.380 nan 0.000 0.550 176 S N 1.624 117.391 115.700 0.111 0.000 2.566 176 S HA 0.091 4.561 4.470 -0.000 0.000 0.280 176 S C -2.023 172.536 174.600 -0.069 0.000 1.343 176 S CA -0.605 57.521 58.200 -0.123 0.000 1.036 176 S CB 0.332 63.413 63.200 -0.198 0.000 0.866 176 S HN 0.355 nan 8.310 nan 0.000 0.526 177 P HA 0.320 nan 4.420 nan 0.000 0.346 177 P C 0.390 177.412 177.300 -0.463 0.000 1.325 177 P CA -0.478 62.013 63.100 -1.015 0.000 0.803 177 P CB -0.174 30.765 31.700 -1.267 0.000 1.856 178 G N -1.832 106.692 108.800 -0.460 0.000 2.732 178 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.244 178 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.244 178 G C 0.322 175.287 174.900 0.108 0.000 1.226 178 G CA -0.037 45.073 45.100 0.017 0.000 0.860 178 G HN 0.455 nan 8.290 nan 0.000 0.583 179 Y N -0.559 119.725 120.300 -0.027 0.000 2.181 179 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 179 Y C 2.683 178.482 175.900 -0.168 0.000 1.146 179 Y CA 2.472 60.479 58.100 -0.156 0.000 1.164 179 Y CB -0.054 38.109 38.460 -0.495 0.000 0.982 179 Y HN 0.741 nan 8.280 nan 0.000 0.515 180 E N -0.810 119.242 120.200 -0.247 0.000 2.085 180 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 180 E C 2.021 178.510 176.600 -0.186 0.000 0.994 180 E CA 1.496 57.785 56.400 -0.186 0.000 0.801 180 E CB -0.633 29.101 29.700 0.056 0.000 0.743 180 E HN 0.686 nan 8.360 nan 0.000 0.453 181 W N 1.120 122.246 121.300 -0.289 0.000 2.335 181 W HA -0.254 4.406 4.660 -0.000 0.000 0.311 181 W C 2.254 178.511 176.519 -0.438 0.000 1.213 181 W CA 2.026 59.175 57.345 -0.328 0.000 1.274 181 W CB -0.230 29.009 29.460 -0.367 0.000 1.148 181 W HN 0.235 nan 8.180 nan 0.000 0.498 182 H N -0.566 118.439 119.070 -0.108 0.000 2.353 182 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 182 H C 2.090 177.027 175.328 -0.652 0.000 1.090 182 H CA 2.005 57.731 56.048 -0.536 0.000 1.327 182 H CB -0.815 28.110 29.762 -1.394 0.000 1.383 182 H HN 0.394 nan 8.280 nan 0.000 0.508 183 Q N 0.313 119.783 119.800 -0.550 0.000 2.124 183 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 183 Q C 1.887 177.732 176.000 -0.259 0.000 0.977 183 Q CA 1.776 57.339 55.803 -0.400 0.000 0.850 183 Q CB 0.212 28.630 28.738 -0.532 0.000 0.901 183 Q HN 0.309 nan 8.270 nan 0.000 0.429 184 T N 0.592 114.952 114.554 -0.322 0.000 2.777 184 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 184 T C 1.473 175.981 174.700 -0.321 0.000 1.040 184 T CA 1.197 63.118 62.100 -0.298 0.000 1.141 184 T CB -0.376 68.285 68.868 -0.345 0.000 0.868 184 T HN 0.442 nan 8.240 nan 0.000 0.444 185 N N 0.793 119.197 118.700 -0.493 0.000 2.258 185 N HA -0.079 4.661 4.740 -0.000 0.000 0.187 185 N C 1.737 177.269 175.510 0.037 0.000 1.012 185 N CA 0.636 53.458 53.050 -0.380 0.000 0.870 185 N CB -0.162 37.976 38.487 -0.582 0.000 0.977 185 N HN 0.378 nan 8.380 nan 0.000 0.434 186 L N 0.512 121.773 121.223 0.063 0.000 2.191 186 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 186 L C 2.301 179.325 176.870 0.258 0.000 1.103 186 L CA 0.952 55.943 54.840 0.253 0.000 0.769 186 L CB -0.251 41.889 42.059 0.135 0.000 0.908 186 L HN 0.157 nan 8.230 nan 0.000 0.438 187 R N 0.112 120.660 120.500 0.081 0.000 2.148 187 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 187 R C 2.229 178.517 176.300 -0.020 0.000 1.103 187 R CA 1.002 57.123 56.100 0.035 0.000 0.983 187 R CB -0.379 29.901 30.300 -0.033 0.000 0.874 187 R HN 0.288 nan 8.270 nan 0.000 0.451 188 A N -0.118 122.640 122.820 -0.104 0.000 2.209 188 A HA -0.060 4.260 4.320 -0.000 0.000 0.212 188 A C 0.677 177.895 177.584 -0.610 0.000 1.158 188 A CA 0.729 52.545 52.037 -0.368 0.000 0.742 188 A CB -0.111 18.578 19.000 -0.519 0.000 0.790 188 A HN 0.356 nan 8.150 nan 0.000 0.472 189 Y N -0.939 119.344 120.300 -0.028 0.000 2.641 189 Y HA 0.214 4.764 4.550 -0.000 0.000 0.248 189 Y C 1.597 177.414 175.900 -0.138 0.000 1.170 189 Y CA -0.409 57.606 58.100 -0.143 0.000 1.201 189 Y CB -0.122 38.180 38.460 -0.263 0.000 1.232 189 Y HN 0.400 nan 8.280 nan 0.000 0.537 190 I N -2.492 118.170 120.570 0.153 0.000 2.800 190 I HA -0.067 4.103 4.170 -0.000 0.000 0.266 190 I C 1.850 178.041 176.117 0.124 0.000 1.249 190 I CA 1.738 63.172 61.300 0.224 0.000 1.458 190 I CB -0.294 37.804 38.000 0.164 0.000 1.093 190 I HN 0.193 nan 8.210 nan 0.000 0.466 191 G N 1.120 109.931 108.800 0.018 0.000 2.985 191 G HA2 0.165 4.125 3.960 -0.000 0.000 0.209 191 G HA3 0.165 4.125 3.960 -0.000 0.000 0.209 191 G C 0.618 175.497 174.900 -0.034 0.000 1.165 191 G CA -0.103 44.994 45.100 -0.005 0.000 0.776 191 G HN 0.251 nan 8.290 nan 0.000 0.541 192 V N 2.669 122.529 119.914 -0.090 0.000 2.381 192 V HA 0.389 4.509 4.120 -0.000 0.000 0.257 192 V C 0.694 176.739 176.094 -0.082 0.000 1.057 192 V CA 0.371 62.583 62.300 -0.147 0.000 1.013 192 V CB -0.178 31.395 31.823 -0.416 0.000 1.069 192 V HN 0.430 nan 8.190 nan 0.000 0.484 193 T N 3.020 117.510 114.554 -0.106 0.000 2.864 193 T HA 0.553 4.903 4.350 -0.000 0.000 0.289 193 T C -2.269 172.278 174.700 -0.254 0.000 1.082 193 T CA -1.870 60.050 62.100 -0.300 0.000 1.009 193 T CB 2.304 71.048 68.868 -0.207 0.000 1.234 193 T HN 0.229 nan 8.240 nan 0.000 0.526 194 P HA 0.098 nan 4.420 nan 0.000 0.220 194 P C -0.124 177.105 177.300 -0.118 0.000 1.152 194 P CA 0.481 63.457 63.100 -0.207 0.000 0.812 194 P CB -0.262 31.314 31.700 -0.205 0.000 0.792 195 N N 0.978 119.615 118.700 -0.106 0.000 2.482 195 N HA 0.176 4.916 4.740 -0.000 0.000 0.260 195 N C -2.358 173.120 175.510 -0.053 0.000 1.236 195 N CA -1.321 51.691 53.050 -0.062 0.000 0.938 195 N CB -0.406 38.055 38.487 -0.044 0.000 1.128 195 N HN 0.138 nan 8.380 nan 0.000 0.448 196 P HA 0.235 nan 4.420 nan 0.000 0.277 196 P C -2.515 174.761 177.300 -0.040 0.000 1.240 196 P CA -1.171 61.904 63.100 -0.042 0.000 0.798 196 P CB 0.131 31.809 31.700 -0.038 0.000 0.979 197 P HA 0.219 nan 4.420 nan 0.000 0.274 197 P C -0.348 176.928 177.300 -0.040 0.000 1.237 197 P CA -0.232 62.843 63.100 -0.043 0.000 0.793 197 P CB 0.681 32.349 31.700 -0.052 0.000 0.977 198 Q N 0.453 120.233 119.800 -0.034 0.000 2.373 198 Q HA 0.131 4.471 4.340 -0.000 0.000 0.255 198 Q C -0.129 175.849 176.000 -0.036 0.000 0.980 198 Q CA -0.212 55.572 55.803 -0.030 0.000 0.882 198 Q CB 0.248 28.971 28.738 -0.024 0.000 1.249 198 Q HN 0.401 nan 8.270 nan 0.000 0.438 199 D N 1.372 121.753 120.400 -0.033 0.000 2.400 199 D HA 0.187 4.827 4.640 -0.000 0.000 0.238 199 D C -0.005 176.277 176.300 -0.030 0.000 1.157 199 D CA 0.406 54.386 54.000 -0.034 0.000 0.889 199 D CB 0.407 41.191 40.800 -0.026 0.000 1.199 199 D HN 0.411 nan 8.370 nan 0.000 0.436 200 I N -3.267 117.284 120.570 -0.031 0.000 3.322 200 I HA 0.541 4.711 4.170 -0.000 0.000 0.313 200 I C -0.647 175.457 176.117 -0.021 0.000 1.129 200 I CA -1.176 60.109 61.300 -0.026 0.000 0.963 200 I CB 1.794 39.776 38.000 -0.028 0.000 1.273 200 I HN -0.003 nan 8.210 nan 0.000 0.473 201 M N 2.251 121.841 119.600 -0.017 0.000 2.535 201 M HA 0.526 5.006 4.480 -0.000 0.000 0.314 201 M C -1.256 175.037 176.300 -0.013 0.000 1.153 201 M CA -0.466 54.826 55.300 -0.013 0.000 0.924 201 M CB 2.358 34.952 32.600 -0.010 0.000 1.710 201 M HN 0.562 nan 8.290 nan 0.000 0.451 202 M N 1.774 121.368 119.600 -0.010 0.000 2.046 202 M HA 0.419 4.899 4.480 -0.000 0.000 0.309 202 M C 0.608 176.904 176.300 -0.005 0.000 0.935 202 M CA -0.033 55.262 55.300 -0.008 0.000 0.915 202 M CB 1.608 34.203 32.600 -0.008 0.000 1.474 202 M HN 1.074 nan 8.290 nan 0.000 0.415 203 G N 2.787 111.584 108.800 -0.005 0.000 2.596 203 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.304 203 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.304 203 G C 0.357 175.255 174.900 -0.003 0.000 1.189 203 G CA 0.562 45.659 45.100 -0.004 0.000 0.986 203 G HN 0.649 nan 8.290 nan 0.000 0.548 204 D N 0.776 121.175 120.400 -0.002 0.000 2.305 204 D HA 0.150 4.790 4.640 -0.000 0.000 0.206 204 D C 1.535 177.835 176.300 -0.001 0.000 0.974 204 D CA 0.124 54.123 54.000 -0.001 0.000 0.871 204 D CB 0.062 40.862 40.800 -0.000 0.000 0.947 204 D HN 0.335 nan 8.370 nan 0.000 0.516 205 L N 1.762 122.985 121.223 -0.001 0.000 2.499 205 L HA 0.004 4.344 4.340 -0.000 0.000 0.273 205 L C 0.615 177.483 176.870 -0.003 0.000 1.195 205 L CA 0.271 55.111 54.840 0.000 0.000 0.882 205 L CB 0.544 42.604 42.059 0.001 0.000 1.133 205 L HN -0.177 nan 8.230 nan 0.000 0.483 206 D N 3.651 124.050 120.400 -0.002 0.000 2.225 206 D HA 0.311 4.951 4.640 -0.000 0.000 0.248 206 D C -0.906 175.390 176.300 -0.007 0.000 1.096 206 D CA -0.360 53.637 54.000 -0.005 0.000 0.863 206 D CB 1.588 42.386 40.800 -0.003 0.000 1.156 206 D HN 0.055 nan 8.370 nan 0.000 0.450 207 L N 2.852 124.065 121.223 -0.017 0.000 2.319 207 L HA 0.340 4.680 4.340 -0.000 0.000 0.281 207 L C 0.400 177.244 176.870 -0.043 0.000 1.005 207 L CA -0.355 54.468 54.840 -0.029 0.000 0.828 207 L CB 1.387 43.423 42.059 -0.039 0.000 1.227 207 L HN 0.261 nan 8.230 nan 0.000 0.415 208 T N 4.144 118.672 114.554 -0.043 0.000 2.924 208 T HA 0.788 5.138 4.350 -0.000 0.000 0.291 208 T C -2.393 172.244 174.700 -0.105 0.000 1.045 208 T CA -1.327 60.740 62.100 -0.054 0.000 1.015 208 T CB 1.509 70.365 68.868 -0.019 0.000 1.103 208 T HN 0.342 nan 8.240 nan 0.000 0.496 209 P HA 0.249 nan 4.420 nan 0.000 0.271 209 P C 0.243 177.480 177.300 -0.105 0.000 1.233 209 P CA -0.267 62.708 63.100 -0.210 0.000 0.789 209 P CB 0.292 31.910 31.700 -0.138 0.000 0.951 210 F N -0.365 119.580 119.950 -0.009 0.000 2.234 210 F HA 0.196 4.723 4.527 0.000 0.000 0.296 210 F C 1.834 177.627 175.800 -0.011 0.000 1.089 210 F CA 1.420 59.415 58.000 -0.009 0.000 1.343 210 F CB -0.978 38.017 39.000 -0.008 0.000 1.040 210 F HN 0.503 nan 8.300 nan 0.000 0.498 211 G N -1.617 107.282 108.800 0.165 0.000 2.726 211 G HA2 0.373 4.333 3.960 -0.000 0.000 0.198 211 G HA3 0.373 4.333 3.960 -0.000 0.000 0.198 211 G C -1.068 173.854 174.900 0.037 0.000 1.195 211 G CA -0.524 44.627 45.100 0.084 0.000 0.951 211 G HN -0.211 nan 8.290 nan 0.000 0.532 212 Q N -0.509 119.303 119.800 0.020 0.000 2.185 212 Q HA 0.552 4.892 4.340 -0.000 0.000 0.225 212 Q C 0.994 176.990 176.000 -0.006 0.000 0.983 212 Q CA 0.298 56.098 55.803 -0.005 0.000 0.950 212 Q CB 0.795 29.522 28.738 -0.019 0.000 1.176 212 Q HN 1.909 nan 8.270 nan 0.000 0.510 213 G N -0.290 108.497 108.800 -0.022 0.000 2.179 213 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 213 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 213 G C 0.791 175.687 174.900 -0.005 0.000 0.977 213 G CA 0.746 45.837 45.100 -0.016 0.000 0.641 213 G HN 0.715 nan 8.290 nan 0.000 0.533 214 A N 0.360 123.167 122.820 -0.023 0.000 2.172 214 A HA 0.413 4.733 4.320 -0.000 0.000 0.216 214 A C 2.580 180.144 177.584 -0.033 0.000 1.154 214 A CA 1.908 53.922 52.037 -0.038 0.000 0.701 214 A CB -0.631 18.323 19.000 -0.077 0.000 0.789 214 A HN 1.582 nan 8.150 nan 0.000 0.465 215 G N -0.395 108.387 108.800 -0.030 0.000 2.470 215 G HA2 0.062 4.022 3.960 -0.000 0.000 0.220 215 G HA3 0.062 4.022 3.960 -0.000 0.000 0.220 215 G C 1.222 176.114 174.900 -0.013 0.000 1.121 215 G CA 0.955 46.035 45.100 -0.034 0.000 0.766 215 G HN 0.674 nan 8.290 nan 0.000 0.553 216 G N -0.140 108.678 108.800 0.029 0.000 3.088 216 G HA2 0.272 4.232 3.960 -0.000 0.000 0.212 216 G HA3 0.272 4.232 3.960 -0.000 0.000 0.212 216 G C 0.517 175.428 174.900 0.019 0.000 1.173 216 G CA -0.491 44.646 45.100 0.062 0.000 0.779 216 G HN 0.360 nan 8.290 nan 0.000 0.540 217 L N 1.067 122.290 121.223 0.000 0.000 2.640 217 L HA 0.379 4.719 4.340 -0.000 0.000 0.280 217 L C 1.377 178.244 176.870 -0.006 0.000 1.229 217 L CA 1.793 56.630 54.840 -0.005 0.000 0.919 217 L CB 0.361 42.406 42.059 -0.023 0.000 1.168 217 L HN 0.387 nan 8.230 nan 0.000 0.496 218 G N 3.391 112.197 108.800 0.011 0.000 2.339 218 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.209 218 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.209 218 G C 0.236 175.183 174.900 0.079 0.000 1.015 218 G CA -0.014 45.113 45.100 0.044 0.000 0.635 218 G HN 0.657 nan 8.290 nan 0.000 0.499 219 L N 3.640 124.857 121.223 -0.010 0.000 2.462 219 L HA 0.322 4.662 4.340 -0.000 0.000 0.272 219 L C -1.082 175.742 176.870 -0.076 0.000 1.166 219 L CA -1.026 53.744 54.840 -0.117 0.000 0.880 219 L CB 0.678 42.635 42.059 -0.170 0.000 1.142 219 L HN 0.184 nan 8.230 nan 0.000 0.473 220 P HA 0.205 nan 4.420 nan 0.000 0.276 220 P C 0.049 177.285 177.300 -0.106 0.000 1.244 220 P CA -0.389 62.667 63.100 -0.074 0.000 0.801 220 P CB 1.141 32.804 31.700 -0.062 0.000 1.006 221 G N 0.059 108.793 108.800 -0.111 0.000 3.441 221 G HA2 0.125 4.085 3.960 -0.000 0.000 0.263 221 G HA3 0.125 4.085 3.960 -0.000 0.000 0.263 221 G C -0.061 174.634 174.900 -0.341 0.000 1.014 221 G CA -0.235 44.756 45.100 -0.182 0.000 0.833 221 G HN 0.632 nan 8.290 nan 0.000 0.514 222 D N -1.047 119.203 120.400 -0.249 0.000 2.398 222 D HA 0.319 4.959 4.640 -0.000 0.000 0.247 222 D C 0.079 176.180 176.300 -0.330 0.000 1.227 222 D CA -0.717 53.137 54.000 -0.244 0.000 0.980 222 D CB 0.648 41.413 40.800 -0.058 0.000 1.106 222 D HN -0.048 nan 8.370 nan 0.000 0.493 223 F N -0.915 119.061 119.950 0.044 0.000 2.668 223 F HA 0.169 4.696 4.527 -0.000 0.000 0.297 223 F C 1.039 176.868 175.800 0.048 0.000 1.124 223 F CA -0.513 57.515 58.000 0.046 0.000 1.353 223 F CB -0.469 38.559 39.000 0.046 0.000 0.992 223 F HN 0.335 nan 8.300 nan 0.000 0.524 224 T N -1.984 112.664 114.554 0.158 0.000 2.795 224 T HA 0.051 4.401 4.350 -0.000 0.000 0.314 224 T C -1.501 173.285 174.700 0.144 0.000 1.069 224 T CA -1.294 60.883 62.100 0.128 0.000 1.071 224 T CB 0.931 69.852 68.868 0.087 0.000 0.988 224 T HN -0.116 nan 8.240 nan 0.000 0.543 225 P HA -0.085 nan 4.420 nan 0.000 0.217 225 P C 1.894 179.345 177.300 0.252 0.000 1.150 225 P CA 1.298 64.508 63.100 0.184 0.000 0.832 225 P CB -0.261 31.546 31.700 0.179 0.000 0.787 226 S N 0.346 116.199 115.700 0.254 0.000 2.356 226 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 226 S C 2.214 176.957 174.600 0.238 0.000 1.032 226 S CA 1.341 59.744 58.200 0.339 0.000 1.005 226 S CB -1.579 61.778 63.200 0.262 0.000 0.867 226 S HN 0.154 nan 8.310 nan 0.000 0.449 227 A N 2.409 125.301 122.820 0.120 0.000 1.898 227 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 227 A C 2.359 179.955 177.584 0.020 0.000 1.181 227 A CA 1.108 53.154 52.037 0.014 0.000 0.620 227 A CB -0.524 18.458 19.000 -0.029 0.000 0.819 227 A HN 0.485 nan 8.150 nan 0.000 0.442 228 R N -1.929 118.620 120.500 0.081 0.000 2.081 228 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 228 R C 1.987 178.317 176.300 0.051 0.000 1.131 228 R CA 1.537 57.681 56.100 0.074 0.000 0.960 228 R CB -0.588 29.789 30.300 0.127 0.000 0.856 228 R HN 0.543 nan 8.270 nan 0.000 0.436 229 F N 1.748 121.674 119.950 -0.039 0.000 2.091 229 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 229 F C 2.018 177.778 175.800 -0.067 0.000 1.103 229 F CA 1.633 59.585 58.000 -0.079 0.000 1.228 229 F CB -0.246 38.670 39.000 -0.139 0.000 0.984 229 F HN -0.099 nan 8.300 nan 0.000 0.477 230 L N -0.532 120.809 121.223 0.197 0.000 2.017 230 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 230 L C 2.618 179.428 176.870 -0.100 0.000 1.073 230 L CA 1.548 56.433 54.840 0.074 0.000 0.745 230 L CB -0.729 41.209 42.059 -0.201 0.000 0.894 230 L HN -0.010 nan 8.230 nan 0.000 0.432 231 R N -0.397 119.966 120.500 -0.229 0.000 2.083 231 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 231 R C 2.261 178.338 176.300 -0.371 0.000 1.137 231 R CA 1.468 57.292 56.100 -0.459 0.000 0.951 231 R CB -0.319 29.838 30.300 -0.238 0.000 0.851 231 R HN 0.127 nan 8.270 nan 0.000 0.434 232 V N 0.307 120.120 119.914 -0.169 0.000 2.358 232 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 232 V C 2.282 178.287 176.094 -0.148 0.000 1.047 232 V CA 1.886 64.121 62.300 -0.107 0.000 1.035 232 V CB -0.509 31.212 31.823 -0.170 0.000 0.658 232 V HN 0.492 nan 8.190 nan 0.000 0.452 233 A N -1.121 121.543 122.820 -0.261 0.000 1.877 233 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 233 A C 2.071 179.491 177.584 -0.273 0.000 1.186 233 A CA 1.868 53.734 52.037 -0.286 0.000 0.620 233 A CB -0.752 18.069 19.000 -0.297 0.000 0.822 233 A HN 0.556 nan 8.150 nan 0.000 0.443 234 Y N -1.794 118.403 120.300 -0.171 0.000 2.200 234 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 234 Y C 2.347 178.396 175.900 0.248 0.000 1.137 234 Y CA 1.399 59.456 58.100 -0.072 0.000 1.163 234 Y CB -0.429 37.835 38.460 -0.327 0.000 0.988 234 Y HN 0.487 nan 8.280 nan 0.000 0.518 235 W N 0.238 121.651 121.300 0.188 0.000 2.388 235 W HA -0.168 4.492 4.660 -0.000 0.000 0.294 235 W C 2.517 179.066 176.519 0.051 0.000 1.212 235 W CA 0.599 58.022 57.345 0.130 0.000 1.271 235 W CB -0.171 29.340 29.460 0.086 0.000 1.126 235 W HN -0.074 nan 8.180 nan 0.000 0.535 236 K N 1.732 122.259 120.400 0.211 0.000 2.032 236 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 236 K C 2.055 178.659 176.600 0.007 0.000 1.048 236 K CA 1.857 58.180 56.287 0.061 0.000 0.927 236 K CB -0.286 32.192 32.500 -0.036 0.000 0.712 236 K HN -0.000 nan 8.250 nan 0.000 0.441 237 K N -0.468 119.890 120.400 -0.070 0.000 2.002 237 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 237 K C 1.783 178.236 176.600 -0.245 0.000 1.048 237 K CA 1.756 57.889 56.287 -0.257 0.000 0.930 237 K CB -0.181 31.998 32.500 -0.535 0.000 0.714 237 K HN 0.189 nan 8.250 nan 0.000 0.438 238 Y N 0.962 121.370 120.300 0.180 0.000 2.544 238 Y HA 0.081 4.631 4.550 -0.000 0.000 0.286 238 Y C 0.586 176.536 175.900 0.083 0.000 1.141 238 Y CA 0.278 58.470 58.100 0.152 0.000 1.299 238 Y CB 0.051 38.649 38.460 0.230 0.000 1.030 238 Y HN -0.092 nan 8.280 nan 0.000 0.543 239 T N 2.114 116.775 114.554 0.179 0.000 2.870 239 T HA 0.025 4.375 4.350 -0.000 0.000 0.300 239 T C 0.162 174.889 174.700 0.045 0.000 0.989 239 T CA -0.489 61.658 62.100 0.079 0.000 1.139 239 T CB 0.319 69.221 68.868 0.058 0.000 0.920 239 T HN 0.203 nan 8.240 nan 0.000 0.537 240 E N 2.009 122.223 120.200 0.025 0.000 2.508 240 E HA -0.045 4.305 4.350 -0.000 0.000 0.266 240 E C 0.012 176.612 176.600 0.000 0.000 1.010 240 E CA 0.207 56.614 56.400 0.012 0.000 0.955 240 E CB 0.396 30.095 29.700 -0.002 0.000 0.946 240 E HN 0.275 nan 8.360 nan 0.000 0.454 241 K N 1.154 121.552 120.400 -0.003 0.000 2.401 241 K HA 0.155 4.475 4.320 -0.000 0.000 0.278 241 K C -0.487 176.102 176.600 -0.019 0.000 1.018 241 K CA 0.002 56.282 56.287 -0.012 0.000 0.981 241 K CB 0.922 33.416 32.500 -0.011 0.000 0.933 241 K HN 0.518 nan 8.250 nan 0.000 0.477 242 A N 3.141 125.943 122.820 -0.029 0.000 2.409 242 A HA 0.146 4.466 4.320 -0.000 0.000 0.262 242 A C 0.401 177.966 177.584 -0.033 0.000 1.113 242 A CA -0.193 51.821 52.037 -0.040 0.000 0.790 242 A CB 0.355 19.318 19.000 -0.062 0.000 1.046 242 A HN 0.685 nan 8.150 nan 0.000 0.496 243 K N 0.697 121.078 120.400 -0.031 0.000 2.365 243 K HA 0.056 4.376 4.320 -0.000 0.000 0.197 243 K C -0.011 176.574 176.600 -0.025 0.000 1.042 243 K CA 1.174 57.447 56.287 -0.023 0.000 0.987 243 K CB 0.024 32.512 32.500 -0.019 0.000 0.779 243 K HN 0.974 nan 8.250 nan 0.000 0.484 244 N N -3.104 115.574 118.700 -0.037 0.000 3.116 244 N HA 0.012 4.752 4.740 -0.000 0.000 0.244 244 N C 0.203 175.678 175.510 -0.057 0.000 1.485 244 N CA -0.777 52.252 53.050 -0.035 0.000 0.884 244 N CB 0.553 39.024 38.487 -0.026 0.000 1.415 244 N HN -0.117 nan 8.380 nan 0.000 0.524 245 E N -0.755 119.418 120.200 -0.046 0.000 2.097 245 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 245 E C 1.085 177.591 176.600 -0.156 0.000 1.000 245 E CA 2.645 59.004 56.400 -0.067 0.000 0.804 245 E CB -0.209 29.492 29.700 0.001 0.000 0.740 245 E HN 0.742 nan 8.360 nan 0.000 0.454 246 T N -2.432 112.043 114.554 -0.132 0.000 3.014 246 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 246 T C 1.800 176.377 174.700 -0.205 0.000 1.078 246 T CA 0.890 62.870 62.100 -0.199 0.000 1.135 246 T CB -0.022 68.783 68.868 -0.105 0.000 0.895 246 T HN 0.225 nan 8.240 nan 0.000 0.480 247 E N 1.090 121.206 120.200 -0.140 0.000 2.152 247 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 247 E C 2.333 178.841 176.600 -0.153 0.000 0.983 247 E CA 0.786 57.115 56.400 -0.118 0.000 0.818 247 E CB -0.607 29.050 29.700 -0.071 0.000 0.758 247 E HN 0.655 nan 8.360 nan 0.000 0.467 248 G N 0.578 109.273 108.800 -0.176 0.000 2.433 248 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 248 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 248 G C 1.627 176.327 174.900 -0.334 0.000 1.186 248 G CA 1.038 46.018 45.100 -0.201 0.000 0.779 248 G HN 0.203 nan 8.290 nan 0.000 0.543 249 V N 0.957 120.575 119.914 -0.493 0.000 2.287 249 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 249 V C 3.149 178.750 176.094 -0.822 0.000 1.053 249 V CA 2.410 64.219 62.300 -0.818 0.000 1.027 249 V CB -1.130 30.057 31.823 -1.060 0.000 0.646 249 V HN 0.392 nan 8.190 nan 0.000 0.447 250 T N 0.017 114.277 114.554 -0.490 0.000 2.684 250 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 250 T C 1.749 176.296 174.700 -0.256 0.000 1.036 250 T CA 2.176 64.075 62.100 -0.336 0.000 1.148 250 T CB -0.513 68.247 68.868 -0.180 0.000 0.863 250 T HN 0.604 nan 8.240 nan 0.000 0.436 251 N N 0.513 119.117 118.700 -0.159 0.000 2.142 251 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 251 N C 1.698 177.172 175.510 -0.060 0.000 1.023 251 N CA 0.555 53.583 53.050 -0.038 0.000 0.852 251 N CB -0.132 38.330 38.487 -0.043 0.000 0.998 251 N HN 0.097 nan 8.380 nan 0.000 0.424 252 L N 0.505 121.613 121.223 -0.192 0.000 2.043 252 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 252 L C 1.813 178.696 176.870 0.022 0.000 1.075 252 L CA 1.669 56.412 54.840 -0.161 0.000 0.752 252 L CB -1.287 40.573 42.059 -0.331 0.000 0.891 252 L HN 0.205 nan 8.230 nan 0.000 0.432 253 F N -1.195 118.665 119.950 -0.150 0.000 2.367 253 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 253 F C 2.718 178.444 175.800 -0.124 0.000 1.094 253 F CA 0.306 58.207 58.000 -0.166 0.000 1.409 253 F CB -1.021 37.835 39.000 -0.240 0.000 1.064 253 F HN 0.247 nan 8.300 nan 0.000 0.528 254 H N -0.255 118.884 119.070 0.115 0.000 2.363 254 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 254 H C 2.506 177.862 175.328 0.047 0.000 1.074 254 H CA 1.257 57.332 56.048 0.046 0.000 1.354 254 H CB -0.403 29.355 29.762 -0.007 0.000 1.397 254 H HN 0.212 nan 8.280 nan 0.000 0.516 255 I N 0.514 121.196 120.570 0.187 0.000 2.179 255 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 255 I C 2.027 178.250 176.117 0.176 0.000 1.088 255 I CA 0.978 62.384 61.300 0.177 0.000 1.357 255 I CB -0.188 37.896 38.000 0.140 0.000 1.051 255 I HN 0.102 nan 8.210 nan 0.000 0.409 256 L N 0.434 121.740 121.223 0.138 0.000 2.551 256 L HA -0.081 4.259 4.340 -0.000 0.000 0.228 256 L C 2.555 179.488 176.870 0.106 0.000 1.153 256 L CA 0.757 55.660 54.840 0.104 0.000 0.851 256 L CB -0.583 41.517 42.059 0.069 0.000 0.959 256 L HN 0.347 nan 8.230 nan 0.000 0.451 257 S N -0.924 114.852 115.700 0.126 0.000 2.453 257 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 257 S C 2.055 176.751 174.600 0.159 0.000 1.005 257 S CA 0.885 59.155 58.200 0.116 0.000 0.949 257 S CB -0.302 62.972 63.200 0.124 0.000 0.774 257 S HN 0.515 nan 8.310 nan 0.000 0.510 258 S N 1.134 116.953 115.700 0.198 0.000 2.561 258 S HA 0.094 4.564 4.470 -0.000 0.000 0.225 258 S C 1.228 175.984 174.600 0.260 0.000 0.977 258 S CA 0.309 58.653 58.200 0.239 0.000 0.926 258 S CB -0.283 63.126 63.200 0.348 0.000 0.769 258 S HN 1.025 nan 8.310 nan 0.000 0.533 259 V N -1.410 118.656 119.914 0.253 0.000 3.159 259 V HA 0.412 4.532 4.120 -0.000 0.000 0.333 259 V C 0.055 176.305 176.094 0.261 0.000 1.424 259 V CA -0.853 61.636 62.300 0.316 0.000 1.125 259 V CB -0.779 31.157 31.823 0.189 0.000 1.075 259 V HN 0.431 nan 8.190 nan 0.000 0.482 260 N N 1.977 120.803 118.700 0.211 0.000 2.444 260 N HA 0.399 5.139 4.740 -0.000 0.000 0.271 260 N C -0.783 174.699 175.510 -0.046 0.000 1.069 260 N CA -0.331 52.759 53.050 0.067 0.000 0.965 260 N CB 1.270 39.785 38.487 0.045 0.000 1.092 260 N HN 0.526 nan 8.380 nan 0.000 0.476 261 I N 4.988 125.438 120.570 -0.200 0.000 2.328 261 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 261 I C -2.134 173.957 176.117 -0.043 0.000 1.012 261 I CA -2.182 58.848 61.300 -0.449 0.000 1.195 261 I CB 1.560 39.210 38.000 -0.583 0.000 1.350 261 I HN 0.309 nan 8.210 nan 0.000 0.464 262 P HA 0.078 nan 4.420 nan 0.000 0.270 262 P C -0.610 176.758 177.300 0.114 0.000 1.223 262 P CA -0.486 62.715 63.100 0.168 0.000 0.785 262 P CB 0.578 32.329 31.700 0.085 0.000 0.923 263 K N 1.078 121.529 120.400 0.085 0.000 2.451 263 K HA 0.344 4.664 4.320 -0.000 0.000 0.280 263 K C 1.357 177.928 176.600 -0.048 0.000 1.020 263 K CA 1.616 57.819 56.287 -0.141 0.000 1.008 263 K CB -0.628 31.671 32.500 -0.335 0.000 0.917 263 K HN 0.751 nan 8.250 nan 0.000 0.478 264 G N 1.068 109.846 108.800 -0.038 0.000 2.232 264 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.226 264 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.226 264 G C 0.705 175.610 174.900 0.008 0.000 0.996 264 G CA 0.207 45.297 45.100 -0.017 0.000 0.626 264 G HN 0.674 nan 8.290 nan 0.000 0.509 265 V N -1.331 118.591 119.914 0.014 0.000 3.306 265 V HA 0.583 4.703 4.120 -0.000 0.000 0.264 265 V C 0.830 176.959 176.094 0.059 0.000 1.149 265 V CA 0.910 63.242 62.300 0.052 0.000 1.143 265 V CB 0.468 32.350 31.823 0.098 0.000 0.767 265 V HN 0.646 nan 8.190 nan 0.000 0.476 266 V N 2.192 122.115 119.914 0.016 0.000 2.482 266 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 266 V C -0.497 175.598 176.094 0.002 0.000 1.026 266 V CA -0.441 61.872 62.300 0.022 0.000 0.856 266 V CB 1.710 33.534 31.823 0.001 0.000 1.001 266 V HN 0.319 nan 8.190 nan 0.000 0.424 267 L N 4.399 125.626 121.223 0.006 0.000 2.329 267 L HA 0.649 4.989 4.340 -0.000 0.000 0.279 267 L C 0.802 177.664 176.870 -0.013 0.000 1.014 267 L CA -0.407 54.428 54.840 -0.009 0.000 0.814 267 L CB 2.588 44.645 42.059 -0.003 0.000 1.257 267 L HN 0.796 nan 8.230 nan 0.000 0.424 268 T N -2.208 112.328 114.554 -0.031 0.000 2.770 268 T HA 0.099 4.449 4.350 -0.000 0.000 0.281 268 T C 1.181 175.867 174.700 -0.023 0.000 0.981 268 T CA -0.609 61.471 62.100 -0.033 0.000 0.955 268 T CB 0.573 69.407 68.868 -0.057 0.000 1.060 268 T HN 0.699 nan 8.240 nan 0.000 0.531 269 N N 1.059 119.747 118.700 -0.021 0.000 2.309 269 N HA -0.169 4.571 4.740 -0.000 0.000 0.182 269 N C 1.350 176.848 175.510 -0.021 0.000 1.018 269 N CA 1.134 54.173 53.050 -0.018 0.000 0.876 269 N CB -0.338 38.138 38.487 -0.018 0.000 0.972 269 N HN 0.837 nan 8.380 nan 0.000 0.434 270 E N 0.221 120.405 120.200 -0.027 0.000 2.152 270 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 270 E C 1.184 177.769 176.600 -0.025 0.000 0.983 270 E CA 1.218 57.602 56.400 -0.026 0.000 0.818 270 E CB -0.298 29.383 29.700 -0.031 0.000 0.758 270 E HN 0.529 nan 8.360 nan 0.000 0.467 271 G N 1.169 109.952 108.800 -0.028 0.000 2.227 271 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.168 271 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.168 271 G C -0.051 174.830 174.900 -0.032 0.000 1.006 271 G CA -0.384 44.701 45.100 -0.024 0.000 0.684 271 G HN 0.053 nan 8.290 nan 0.000 0.489 272 K N 1.747 122.119 120.400 -0.047 0.000 2.174 272 K HA 0.557 4.877 4.320 -0.000 0.000 0.275 272 K C 0.475 177.041 176.600 -0.056 0.000 1.015 272 K CA 0.028 56.278 56.287 -0.060 0.000 0.933 272 K CB 1.313 33.751 32.500 -0.104 0.000 1.025 272 K HN 0.445 nan 8.250 nan 0.000 0.463 273 T N -0.985 113.548 114.554 -0.036 0.000 2.856 273 T HA 0.138 4.488 4.350 -0.000 0.000 0.292 273 T C -0.512 174.192 174.700 0.006 0.000 0.980 273 T CA -0.665 61.431 62.100 -0.007 0.000 1.091 273 T CB 0.725 69.593 68.868 -0.001 0.000 0.936 273 T HN 0.427 nan 8.240 nan 0.000 0.503 274 D N 3.287 123.678 120.400 -0.015 0.000 2.453 274 D HA 0.401 5.041 4.640 -0.000 0.000 0.238 274 D C -0.934 175.345 176.300 -0.036 0.000 1.088 274 D CA -0.527 53.420 54.000 -0.088 0.000 0.854 274 D CB 0.267 41.002 40.800 -0.109 0.000 1.076 274 D HN 0.668 nan 8.370 nan 0.000 0.533 275 Y N -0.567 119.641 120.300 -0.153 0.000 2.634 275 Y HA 0.618 5.168 4.550 0.000 0.000 0.340 275 Y C -0.388 175.458 175.900 -0.090 0.000 1.058 275 Y CA -1.252 56.755 58.100 -0.155 0.000 1.081 275 Y CB 0.738 39.055 38.460 -0.239 0.000 1.295 275 Y HN -0.020 nan 8.280 nan 0.000 0.487 276 T N 3.266 117.868 114.554 0.080 0.000 2.987 276 T HA 0.240 4.590 4.350 -0.000 0.000 0.288 276 T C 1.391 176.192 174.700 0.168 0.000 0.981 276 T CA 0.008 62.123 62.100 0.025 0.000 1.031 276 T CB -0.594 68.304 68.868 0.050 0.000 0.976 276 T HN 0.658 nan 8.240 nan 0.000 0.612 277 I N 2.075 122.598 120.570 -0.078 0.000 2.208 277 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 277 I C 0.758 177.024 176.117 0.249 0.000 1.097 277 I CA 1.281 62.663 61.300 0.136 0.000 1.363 277 I CB -0.120 37.938 38.000 0.096 0.000 1.051 277 I HN 0.692 nan 8.210 nan 0.000 0.413 278 Y N -2.042 118.275 120.300 0.028 0.000 2.689 278 Y HA 0.571 5.121 4.550 -0.000 0.000 0.333 278 Y C -1.101 174.769 175.900 -0.050 0.000 1.208 278 Y CA -1.444 56.628 58.100 -0.047 0.000 1.055 278 Y CB 1.009 39.418 38.460 -0.085 0.000 1.304 278 Y HN -0.360 nan 8.280 nan 0.000 0.455 279 T N 2.557 117.154 114.554 0.071 0.000 2.906 279 T HA 0.555 4.905 4.350 -0.000 0.000 0.302 279 T C -0.953 173.801 174.700 0.089 0.000 1.002 279 T CA -0.753 61.282 62.100 -0.108 0.000 0.988 279 T CB 0.773 69.397 68.868 -0.406 0.000 0.972 279 T HN 0.854 nan 8.240 nan 0.000 0.447 280 S N 1.956 117.816 115.700 0.267 0.000 2.681 280 S HA 0.979 5.449 4.470 -0.000 0.000 0.299 280 S C -0.352 174.389 174.600 0.234 0.000 1.113 280 S CA -0.980 57.384 58.200 0.273 0.000 1.013 280 S CB 1.965 65.359 63.200 0.323 0.000 1.076 280 S HN 0.995 nan 8.310 nan 0.000 0.534 281 A N 0.640 123.518 122.820 0.096 0.000 2.594 281 A HA 0.874 5.194 4.320 -0.000 0.000 0.291 281 A C -1.228 176.423 177.584 0.112 0.000 1.105 281 A CA -0.933 51.132 52.037 0.046 0.000 0.694 281 A CB 1.358 20.254 19.000 -0.174 0.000 1.291 281 A HN 0.836 nan 8.150 nan 0.000 0.410 282 M N 0.097 119.818 119.600 0.203 0.000 2.534 282 M HA 0.462 4.942 4.480 -0.000 0.000 0.280 282 M C -1.280 175.165 176.300 0.242 0.000 1.217 282 M CA -0.171 55.315 55.300 0.309 0.000 0.893 282 M CB 2.382 35.211 32.600 0.381 0.000 1.730 282 M HN 0.768 nan 8.290 nan 0.000 0.483 283 C N 0.977 120.421 119.300 0.240 0.000 2.455 283 C HA 0.858 5.318 4.460 -0.000 0.000 0.320 283 C C 1.246 176.316 174.990 0.134 0.000 1.226 283 C CA 0.024 59.139 59.018 0.163 0.000 1.569 283 C CB 1.012 28.849 27.740 0.161 0.000 2.200 283 C HN 1.020 nan 8.230 nan 0.000 0.491 284 A N 2.870 125.749 122.820 0.099 0.000 1.903 284 A HA -0.022 4.298 4.320 -0.000 0.000 0.213 284 A C 1.816 179.435 177.584 0.058 0.000 1.185 284 A CA 1.169 53.250 52.037 0.073 0.000 0.628 284 A CB -0.321 18.710 19.000 0.052 0.000 0.830 284 A HN 0.886 nan 8.150 nan 0.000 0.446 285 Q N 0.106 119.938 119.800 0.054 0.000 2.311 285 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 285 Q C 2.109 178.139 176.000 0.051 0.000 0.954 285 Q CA 1.607 57.436 55.803 0.044 0.000 0.885 285 Q CB -0.088 28.672 28.738 0.036 0.000 0.963 285 Q HN 0.783 nan 8.270 nan 0.000 0.471 286 S N -1.088 114.652 115.700 0.067 0.000 2.520 286 S HA 0.100 4.570 4.470 -0.000 0.000 0.219 286 S C 0.234 174.875 174.600 0.067 0.000 1.028 286 S CA -0.345 57.895 58.200 0.066 0.000 0.921 286 S CB 0.362 63.611 63.200 0.083 0.000 0.844 286 S HN 0.140 nan 8.310 nan 0.000 0.495 287 K N 1.012 121.462 120.400 0.084 0.000 3.069 287 K HA -0.131 4.189 4.320 -0.000 0.000 0.267 287 K C -1.189 175.461 176.600 0.083 0.000 1.082 287 K CA 0.664 57.005 56.287 0.091 0.000 0.782 287 K CB -3.076 29.469 32.500 0.075 0.000 1.230 287 K HN 0.503 nan 8.250 nan 0.000 0.488 288 N N 0.612 119.359 118.700 0.078 0.000 2.529 288 N HA 0.257 4.997 4.740 -0.000 0.000 0.278 288 N C -0.628 174.877 175.510 -0.008 0.000 1.146 288 N CA -0.203 52.819 53.050 -0.047 0.000 0.980 288 N CB 0.493 38.901 38.487 -0.132 0.000 1.124 288 N HN 0.237 nan 8.380 nan 0.000 0.458 289 Y N 2.300 122.437 120.300 -0.272 0.000 2.332 289 Y HA 0.347 4.897 4.550 -0.000 0.000 0.326 289 Y C -1.351 174.480 175.900 -0.114 0.000 0.978 289 Y CA -0.809 57.250 58.100 -0.070 0.000 1.205 289 Y CB 0.336 38.810 38.460 0.023 0.000 1.131 289 Y HN 0.423 nan 8.280 nan 0.000 0.462 290 Y N 6.424 126.624 120.300 -0.168 0.000 2.453 290 Y HA 0.670 5.220 4.550 -0.000 0.000 0.326 290 Y C -0.585 175.321 175.900 0.009 0.000 1.186 290 Y CA -1.059 57.012 58.100 -0.048 0.000 1.200 290 Y CB 1.320 39.763 38.460 -0.027 0.000 1.247 290 Y HN 0.526 nan 8.280 nan 0.000 0.482 291 F N -0.876 119.124 119.950 0.082 0.000 2.769 291 F HA 0.665 5.192 4.527 -0.000 0.000 0.313 291 F C -1.913 173.841 175.800 -0.076 0.000 1.146 291 F CA -1.594 56.404 58.000 -0.003 0.000 0.934 291 F CB 1.496 40.462 39.000 -0.056 0.000 1.283 291 F HN 0.446 nan 8.300 nan 0.000 0.443 292 K N 2.570 122.896 120.400 -0.123 0.000 2.508 292 K HA 0.730 5.050 4.320 -0.000 0.000 0.260 292 K C -2.114 174.407 176.600 -0.131 0.000 0.949 292 K CA -0.943 55.188 56.287 -0.261 0.000 0.834 292 K CB 2.446 34.739 32.500 -0.346 0.000 1.365 292 K HN 0.640 nan 8.250 nan 0.000 0.437 293 L N 1.712 122.831 121.223 -0.174 0.000 2.365 293 L HA 0.284 4.624 4.340 -0.000 0.000 0.267 293 L C 1.468 178.319 176.870 -0.031 0.000 1.033 293 L CA -0.582 54.170 54.840 -0.147 0.000 0.802 293 L CB -0.046 41.866 42.059 -0.245 0.000 1.267 293 L HN 0.862 nan 8.230 nan 0.000 0.457 294 Y N 0.227 120.510 120.300 -0.028 0.000 2.333 294 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 294 Y C 1.508 177.394 175.900 -0.024 0.000 1.144 294 Y CA 1.673 59.783 58.100 0.016 0.000 1.228 294 Y CB 0.349 38.895 38.460 0.145 0.000 0.985 294 Y HN 0.589 nan 8.280 nan 0.000 0.542 295 D N -0.365 120.102 120.400 0.112 0.000 2.363 295 D HA 0.036 4.676 4.640 -0.000 0.000 0.214 295 D C -0.520 175.762 176.300 -0.030 0.000 1.093 295 D CA 0.252 54.279 54.000 0.045 0.000 0.837 295 D CB 0.025 40.908 40.800 0.138 0.000 0.948 295 D HN 0.167 nan 8.370 nan 0.000 0.507 296 N N 0.246 118.902 118.700 -0.074 0.000 2.581 296 N HA -0.019 4.721 4.740 -0.000 0.000 0.279 296 N C 0.454 175.880 175.510 -0.139 0.000 1.124 296 N CA -0.162 52.832 53.050 -0.093 0.000 0.833 296 N CB 1.459 39.895 38.487 -0.085 0.000 1.338 296 N HN -0.250 nan 8.380 nan 0.000 0.533 297 S N 2.210 117.830 115.700 -0.134 0.000 2.603 297 S HA 0.109 4.579 4.470 -0.000 0.000 0.220 297 S C 0.813 175.329 174.600 -0.140 0.000 0.967 297 S CA -0.121 57.988 58.200 -0.152 0.000 0.920 297 S CB 0.104 63.222 63.200 -0.136 0.000 0.773 297 S HN 0.507 nan 8.310 nan 0.000 0.529 298 R N 1.112 121.534 120.500 -0.129 0.000 2.438 298 R HA 0.414 4.754 4.340 -0.000 0.000 0.287 298 R C -0.641 175.556 176.300 -0.171 0.000 1.077 298 R CA -0.403 55.625 56.100 -0.119 0.000 1.034 298 R CB 0.383 30.624 30.300 -0.098 0.000 0.993 298 R HN 0.397 nan 8.270 nan 0.000 0.459 299 I N 2.674 123.171 120.570 -0.122 0.000 2.342 299 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 299 I C -0.003 175.999 176.117 -0.191 0.000 1.010 299 I CA -0.152 61.068 61.300 -0.133 0.000 1.308 299 I CB 1.782 39.825 38.000 0.072 0.000 1.400 299 I HN 0.474 nan 8.210 nan 0.000 0.488 300 S N 4.838 120.270 115.700 -0.446 0.000 2.462 300 S HA 0.704 5.174 4.470 -0.000 0.000 0.294 300 S C -0.024 174.421 174.600 -0.257 0.000 1.144 300 S CA -0.658 57.293 58.200 -0.416 0.000 1.088 300 S CB 1.627 64.410 63.200 -0.696 0.000 1.009 300 S HN 0.737 nan 8.310 nan 0.000 0.484 301 A N 2.772 125.501 122.820 -0.152 0.000 2.320 301 A HA 0.853 5.173 4.320 -0.000 0.000 0.334 301 A C -0.876 176.581 177.584 -0.211 0.000 1.147 301 A CA -0.674 51.204 52.037 -0.264 0.000 0.820 301 A CB 0.946 19.722 19.000 -0.373 0.000 1.218 301 A HN 0.638 nan 8.150 nan 0.000 0.482 302 V N 1.572 121.347 119.914 -0.231 0.000 2.567 302 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 302 V C 0.017 176.001 176.094 -0.183 0.000 1.047 302 V CA -0.440 61.684 62.300 -0.292 0.000 0.880 302 V CB 1.831 33.384 31.823 -0.449 0.000 1.009 302 V HN 0.931 nan 8.190 nan 0.000 0.429 303 S N 3.426 119.046 115.700 -0.133 0.000 2.565 303 S HA 0.362 4.832 4.470 -0.000 0.000 0.274 303 S C 0.667 175.261 174.600 -0.011 0.000 1.309 303 S CA -0.317 57.851 58.200 -0.054 0.000 1.043 303 S CB 1.480 64.667 63.200 -0.021 0.000 0.939 303 S HN 0.667 nan 8.310 nan 0.000 0.504 304 L N 3.617 124.847 121.223 0.012 0.000 2.202 304 L HA 0.231 4.571 4.340 -0.000 0.000 0.205 304 L C 1.668 178.561 176.870 0.039 0.000 1.083 304 L CA 1.507 56.365 54.840 0.030 0.000 0.790 304 L CB -0.353 41.730 42.059 0.039 0.000 0.942 304 L HN 0.562 nan 8.230 nan 0.000 0.452 305 M N -0.496 119.126 119.600 0.037 0.000 2.630 305 M HA 0.109 4.589 4.480 -0.000 0.000 0.254 305 M C 2.005 178.327 176.300 0.036 0.000 1.092 305 M CA 0.919 56.242 55.300 0.038 0.000 1.087 305 M CB -1.687 30.935 32.600 0.037 0.000 1.453 305 M HN 0.374 nan 8.290 nan 0.000 0.509 306 A N -0.972 121.872 122.820 0.040 0.000 1.997 306 A HA 0.075 4.395 4.320 -0.000 0.000 0.212 306 A C 1.080 178.695 177.584 0.051 0.000 1.178 306 A CA 0.295 52.359 52.037 0.045 0.000 0.698 306 A CB -0.016 19.015 19.000 0.050 0.000 0.842 306 A HN 0.284 nan 8.150 nan 0.000 0.458 307 E N 0.814 121.051 120.200 0.062 0.000 2.392 307 E HA 0.094 4.444 4.350 -0.000 0.000 0.259 307 E C 0.114 176.733 176.600 0.031 0.000 1.108 307 E CA -0.346 56.088 56.400 0.056 0.000 0.916 307 E CB 0.263 30.009 29.700 0.076 0.000 0.989 307 E HN 0.473 nan 8.360 nan 0.000 0.432 308 N N 3.218 121.929 118.700 0.018 0.000 2.402 308 N HA -0.045 4.695 4.740 -0.000 0.000 0.252 308 N C 0.119 175.631 175.510 0.004 0.000 1.118 308 N CA -0.436 52.620 53.050 0.010 0.000 0.945 308 N CB 0.325 38.814 38.487 0.003 0.000 1.147 308 N HN 0.228 nan 8.380 nan 0.000 0.495 309 L N 3.889 125.118 121.223 0.009 0.000 2.275 309 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 309 L C 1.156 178.026 176.870 0.000 0.000 1.119 309 L CA 1.311 56.154 54.840 0.005 0.000 0.790 309 L CB -0.822 41.250 42.059 0.021 0.000 0.919 309 L HN 0.637 nan 8.230 nan 0.000 0.443 310 N N -1.745 116.956 118.700 0.001 0.000 2.336 310 N HA 0.013 4.753 4.740 -0.000 0.000 0.189 310 N C 0.777 176.288 175.510 0.001 0.000 1.113 310 N CA -0.001 53.048 53.050 -0.001 0.000 0.858 310 N CB 0.204 38.689 38.487 -0.003 0.000 0.970 310 N HN 0.146 nan 8.380 nan 0.000 0.471 311 S N 0.711 116.412 115.700 0.002 0.000 2.572 311 S HA -0.087 4.383 4.470 -0.000 0.000 0.262 311 S C 0.834 175.450 174.600 0.028 0.000 1.375 311 S CA 0.184 58.388 58.200 0.006 0.000 0.996 311 S CB 0.564 63.763 63.200 -0.002 0.000 0.892 311 S HN 0.359 nan 8.310 nan 0.000 0.562 312 Q N 0.370 120.189 119.800 0.032 0.000 2.135 312 Q HA 0.516 4.856 4.340 -0.000 0.000 0.222 312 Q C -1.205 174.855 176.000 0.100 0.000 0.808 312 Q CA -0.404 55.428 55.803 0.048 0.000 1.049 312 Q CB 0.517 29.245 28.738 -0.017 0.000 1.168 312 Q HN 0.389 nan 8.270 nan 0.000 0.483 313 D N 0.308 120.766 120.400 0.097 0.000 2.619 313 D HA 0.285 4.925 4.640 -0.000 0.000 0.241 313 D C -1.032 175.283 176.300 0.025 0.000 1.087 313 D CA -0.707 53.349 54.000 0.092 0.000 0.851 313 D CB 1.888 42.700 40.800 0.020 0.000 1.474 313 D HN -0.008 nan 8.370 nan 0.000 0.478 314 L N 2.389 123.598 121.223 -0.022 0.000 2.530 314 L HA 0.209 4.549 4.340 -0.000 0.000 0.273 314 L C 0.110 176.894 176.870 -0.143 0.000 1.141 314 L CA 0.141 54.871 54.840 -0.183 0.000 0.905 314 L CB -0.343 41.569 42.059 -0.245 0.000 1.202 314 L HN 0.307 nan 8.230 nan 0.000 0.473 315 I N 3.961 124.444 120.570 -0.145 0.000 2.347 315 I HA 0.140 4.310 4.170 -0.000 0.000 0.294 315 I C 0.562 176.591 176.117 -0.146 0.000 1.090 315 I CA -0.072 61.135 61.300 -0.155 0.000 1.314 315 I CB 0.212 38.149 38.000 -0.104 0.000 1.423 315 I HN 0.630 nan 8.210 nan 0.000 0.503 316 T N 2.819 117.251 114.554 -0.203 0.000 2.856 316 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 316 T C -0.604 173.994 174.700 -0.171 0.000 1.008 316 T CA -0.654 61.382 62.100 -0.107 0.000 0.997 316 T CB 1.352 70.156 68.868 -0.106 0.000 0.992 316 T HN 0.092 nan 8.240 nan 0.000 0.454 317 F N 0.798 120.727 119.950 -0.036 0.000 2.480 317 F HA 0.579 5.106 4.527 -0.000 0.000 0.329 317 F C 0.768 176.599 175.800 0.052 0.000 1.091 317 F CA -1.068 56.951 58.000 0.031 0.000 0.972 317 F CB 1.741 40.793 39.000 0.086 0.000 1.150 317 F HN 0.545 nan 8.300 nan 0.000 0.467 318 E N 0.719 121.079 120.200 0.267 0.000 2.222 318 E HA 0.166 4.516 4.350 -0.000 0.000 0.267 318 E C -1.227 175.617 176.600 0.407 0.000 0.963 318 E CA -0.805 55.726 56.400 0.218 0.000 0.837 318 E CB 1.391 31.161 29.700 0.116 0.000 1.183 318 E HN 0.442 nan 8.360 nan 0.000 0.403 319 W N 1.702 123.081 121.300 0.132 0.000 2.303 319 W HA 0.044 4.704 4.660 -0.000 0.000 0.318 319 W C 0.427 177.044 176.519 0.163 0.000 1.362 319 W CA -0.272 57.186 57.345 0.187 0.000 1.234 319 W CB -0.094 29.451 29.460 0.142 0.000 1.248 319 W HN 0.261 nan 8.180 nan 0.000 0.546 320 D N 3.279 123.880 120.400 0.334 0.000 2.468 320 D HA 0.074 4.714 4.640 -0.000 0.000 0.218 320 D C 0.521 176.910 176.300 0.149 0.000 1.155 320 D CA -0.242 53.876 54.000 0.195 0.000 0.924 320 D CB 0.210 41.084 40.800 0.123 0.000 1.029 320 D HN 0.291 nan 8.370 nan 0.000 0.515 321 R N 3.225 123.837 120.500 0.186 0.000 3.732 321 R HA 0.128 4.468 4.340 -0.000 0.000 0.258 321 R C -0.104 176.258 176.300 0.104 0.000 1.661 321 R CA -0.087 56.109 56.100 0.159 0.000 1.424 321 R CB -0.086 30.359 30.300 0.241 0.000 1.308 321 R HN 0.189 nan 8.270 nan 0.000 0.634 322 K N 0.353 120.793 120.400 0.067 0.000 2.427 322 K HA 0.109 4.429 4.320 -0.000 0.000 0.252 322 K C -1.077 175.532 176.600 0.015 0.000 0.931 322 K CA -0.836 55.477 56.287 0.044 0.000 0.793 322 K CB 1.657 34.185 32.500 0.046 0.000 1.211 322 K HN -0.171 nan 8.250 nan 0.000 0.426 323 Q N 2.658 122.460 119.800 0.003 0.000 2.256 323 Q HA -0.053 4.287 4.340 -0.000 0.000 0.281 323 Q C -0.854 175.136 176.000 -0.017 0.000 1.162 323 Q CA 0.729 56.520 55.803 -0.020 0.000 0.943 323 Q CB 0.317 29.040 28.738 -0.025 0.000 1.195 323 Q HN 0.430 nan 8.270 nan 0.000 0.403 324 D N 5.095 125.480 120.400 -0.026 0.000 2.608 324 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 324 D C -0.526 175.760 176.300 -0.023 0.000 1.123 324 D CA -0.097 53.890 54.000 -0.021 0.000 1.030 324 D CB -0.443 40.341 40.800 -0.028 0.000 1.093 324 D HN 0.557 nan 8.370 nan 0.000 0.497 325 I N 1.938 122.498 120.570 -0.017 0.000 2.441 325 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 325 I C 0.892 177.003 176.117 -0.011 0.000 1.049 325 I CA -0.493 60.797 61.300 -0.016 0.000 1.381 325 I CB 0.996 38.988 38.000 -0.014 0.000 1.409 325 I HN -0.027 nan 8.210 nan 0.000 0.523 326 K N 7.047 127.440 120.400 -0.012 0.000 2.264 326 K HA 0.215 4.535 4.320 -0.000 0.000 0.277 326 K C -0.504 176.092 176.600 -0.006 0.000 1.067 326 K CA -0.601 55.681 56.287 -0.008 0.000 0.900 326 K CB 0.644 33.139 32.500 -0.009 0.000 1.124 326 K HN 0.463 nan 8.250 nan 0.000 0.469 327 Q N 4.681 124.478 119.800 -0.004 0.000 2.314 327 Q HA 0.078 4.418 4.340 -0.000 0.000 0.258 327 Q C 0.454 176.452 176.000 -0.003 0.000 0.954 327 Q CA -0.014 55.788 55.803 -0.003 0.000 0.890 327 Q CB 1.212 29.949 28.738 -0.001 0.000 1.210 327 Q HN 0.716 nan 8.270 nan 0.000 0.410 328 L N 1.591 122.812 121.223 -0.003 0.000 2.585 328 L HA 0.014 4.354 4.340 -0.000 0.000 0.226 328 L C 0.879 177.748 176.870 -0.002 0.000 1.113 328 L CA 0.331 55.170 54.840 -0.003 0.000 0.876 328 L CB -0.028 42.029 42.059 -0.003 0.000 1.072 328 L HN 0.665 nan 8.230 nan 0.000 0.468 329 N N -1.168 117.531 118.700 -0.001 0.000 2.039 329 N HA -0.005 4.735 4.740 -0.000 0.000 0.228 329 N C -0.571 174.939 175.510 -0.000 0.000 1.369 329 N CA -0.272 52.777 53.050 -0.001 0.000 0.806 329 N CB 0.449 38.935 38.487 -0.001 0.000 1.190 329 N HN 0.116 nan 8.380 nan 0.000 0.506 330 Q N -0.253 119.547 119.800 0.000 0.000 2.284 330 Q HA -0.083 4.257 4.340 -0.000 0.000 0.314 330 Q C -0.614 175.387 176.000 0.001 0.000 1.165 330 Q CA 0.541 56.344 55.803 0.001 0.000 0.746 330 Q CB -1.346 27.393 28.738 0.002 0.000 0.890 330 Q HN 0.431 nan 8.270 nan 0.000 0.318 331 V N -1.687 118.228 119.914 0.001 0.000 6.095 331 V HA 0.529 4.649 4.120 -0.000 0.000 0.305 331 V C 0.490 176.585 176.094 0.002 0.000 1.648 331 V CA -0.164 62.137 62.300 0.001 0.000 0.696 331 V CB 0.029 31.852 31.823 0.000 0.000 1.427 331 V HN 0.746 nan 8.190 nan 0.000 0.409 332 N N 0.000 118.701 118.700 0.002 0.000 1.763 332 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 332 N CA 0.000 53.052 53.050 0.003 0.000 0.885 332 N CB 0.000 38.488 38.487 0.002 0.000 1.341 332 N HN 0.000 nan 8.380 nan 0.000 0.667