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 1hdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVEAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTLNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.079 0.000 1.274 1 A CA 0.000 52.086 52.037 0.081 0.000 0.836 1 A CB 0.000 19.109 19.000 0.182 0.000 0.831 2 R N 0.625 121.160 120.500 0.058 0.000 2.362 2 R HA 0.373 4.756 4.340 0.072 0.000 0.227 2 R C 0.475 176.792 176.300 0.027 0.000 0.905 2 R CA 0.876 56.996 56.100 0.034 0.000 1.067 2 R CB 0.873 31.186 30.300 0.021 0.000 1.078 2 R HN 0.663 nan 8.270 nan 0.000 0.516 3 S N -0.900 114.833 115.700 0.054 0.000 2.547 3 S HA 0.072 4.585 4.470 0.072 0.000 0.270 3 S C 0.737 175.398 174.600 0.101 0.000 1.150 3 S CA -0.603 57.622 58.200 0.041 0.000 0.850 3 S CB 1.599 64.822 63.200 0.038 0.000 1.118 3 S HN 0.216 nan 8.310 nan 0.000 0.461 4 T N 0.979 115.577 114.554 0.073 0.000 3.025 4 T HA -0.018 4.376 4.350 0.072 0.000 0.270 4 T C 1.009 175.899 174.700 0.317 0.000 1.126 4 T CA 1.460 63.671 62.100 0.186 0.000 1.105 4 T CB -0.797 68.127 68.868 0.093 0.000 0.884 4 T HN 0.637 nan 8.240 nan 0.000 0.522 5 N N 0.922 119.747 118.700 0.209 0.000 2.446 5 N HA 0.014 4.797 4.740 0.072 0.000 0.179 5 N C 1.569 177.203 175.510 0.207 0.000 1.054 5 N CA 1.103 54.278 53.050 0.209 0.000 0.905 5 N CB 0.133 38.693 38.487 0.121 0.000 0.973 5 N HN 0.659 nan 8.380 nan 0.000 0.448 6 T N -2.523 112.139 114.554 0.181 0.000 3.054 6 T HA 0.135 4.529 4.350 0.072 0.000 0.255 6 T C 0.236 175.007 174.700 0.118 0.000 1.035 6 T CA -0.520 61.657 62.100 0.130 0.000 0.941 6 T CB -0.376 68.542 68.868 0.083 0.000 1.026 6 T HN -0.002 nan 8.240 nan 0.000 0.533 7 F N 3.527 123.457 119.950 -0.034 0.000 2.518 7 F HA 0.399 4.966 4.527 0.067 0.000 0.359 7 F C 0.434 176.045 175.800 -0.315 0.000 1.118 7 F CA -0.865 57.002 58.000 -0.221 0.000 1.287 7 F CB 0.502 39.296 39.000 -0.343 0.000 1.132 7 F HN 0.002 nan 8.300 nan 0.000 0.587 8 N N 5.374 123.675 118.700 -0.666 0.000 2.469 8 N HA 0.028 4.811 4.740 0.072 0.000 0.239 8 N C -0.060 175.284 175.510 -0.275 0.000 1.053 8 N CA 0.005 52.860 53.050 -0.325 0.000 0.937 8 N CB 0.021 38.367 38.487 -0.236 0.000 1.163 8 N HN 0.596 nan 8.380 nan 0.000 0.509 9 Y N 1.376 121.778 120.300 0.170 0.000 2.561 9 Y HA 0.130 4.724 4.550 0.074 0.000 0.291 9 Y C 1.852 177.794 175.900 0.069 0.000 1.141 9 Y CA 0.416 58.664 58.100 0.246 0.000 1.303 9 Y CB 0.221 38.893 38.460 0.353 0.000 1.015 9 Y HN 0.644 nan 8.280 nan 0.000 0.547 10 A N -0.830 122.041 122.820 0.086 0.000 2.370 10 A HA 0.282 4.645 4.320 0.072 0.000 0.238 10 A C 0.743 178.209 177.584 -0.196 0.000 1.289 10 A CA 0.464 52.472 52.037 -0.049 0.000 0.885 10 A CB -0.227 18.761 19.000 -0.019 0.000 0.961 10 A HN 0.175 nan 8.150 nan 0.000 0.499 11 T N -1.864 112.520 114.554 -0.283 0.000 2.864 11 T HA 0.549 4.942 4.350 0.072 0.000 0.299 11 T C -1.575 172.781 174.700 -0.573 0.000 1.166 11 T CA -0.422 61.422 62.100 -0.425 0.000 1.007 11 T CB 0.647 69.293 68.868 -0.370 0.000 1.219 11 T HN 0.112 nan 8.240 nan 0.000 0.506 12 Y N 2.596 122.750 120.300 -0.242 0.000 2.299 12 Y HA 0.455 5.047 4.550 0.070 0.000 0.326 12 Y C 1.252 176.900 175.900 -0.421 0.000 1.164 12 Y CA -0.264 57.724 58.100 -0.188 0.000 1.234 12 Y CB 0.632 39.123 38.460 0.051 0.000 1.219 12 Y HN 0.509 nan 8.280 nan 0.000 0.497 13 H N -0.268 118.869 119.070 0.112 0.000 2.737 13 H HA 0.397 4.996 4.556 0.072 0.000 0.358 13 H C -0.088 175.196 175.328 -0.074 0.000 1.187 13 H CA -0.570 55.486 56.048 0.014 0.000 1.221 13 H CB 1.878 31.667 29.762 0.046 0.000 1.799 13 H HN 0.646 nan 8.280 nan 0.000 0.568 14 T N -1.559 112.944 114.554 -0.086 0.000 2.862 14 T HA 0.146 4.540 4.350 0.072 0.000 0.276 14 T C 1.349 175.979 174.700 -0.116 0.000 0.974 14 T CA -0.744 61.046 62.100 -0.516 0.000 0.966 14 T CB 0.942 69.533 68.868 -0.460 0.000 1.072 14 T HN 0.291 nan 8.240 nan 0.000 0.538 15 L N 0.536 121.649 121.223 -0.184 0.000 2.046 15 L HA 0.004 4.387 4.340 0.072 0.000 0.208 15 L C 2.093 178.838 176.870 -0.209 0.000 1.077 15 L CA 1.940 56.730 54.840 -0.083 0.000 0.747 15 L CB -1.024 40.941 42.059 -0.158 0.000 0.896 15 L HN 0.706 nan 8.230 nan 0.000 0.432 16 D N -0.398 119.923 120.400 -0.132 0.000 2.117 16 D HA -0.191 4.492 4.640 0.072 0.000 0.197 16 D C 2.018 178.362 176.300 0.075 0.000 0.987 16 D CA 1.468 55.456 54.000 -0.020 0.000 0.829 16 D CB 0.002 40.796 40.800 -0.011 0.000 0.961 16 D HN 0.551 nan 8.370 nan 0.000 0.460 17 E N 0.332 120.572 120.200 0.066 0.000 2.106 17 E HA -0.090 4.304 4.350 0.072 0.000 0.192 17 E C 2.370 179.091 176.600 0.201 0.000 0.984 17 E CA 0.419 56.895 56.400 0.127 0.000 0.806 17 E CB 0.040 29.802 29.700 0.104 0.000 0.750 17 E HN 0.317 nan 8.360 nan 0.000 0.458 18 I N 0.306 120.988 120.570 0.188 0.000 2.252 18 I HA -0.246 3.967 4.170 0.072 0.000 0.245 18 I C 2.070 178.415 176.117 0.379 0.000 1.102 18 I CA 0.883 62.317 61.300 0.223 0.000 1.385 18 I CB -0.179 37.933 38.000 0.187 0.000 1.064 18 I HN 0.103 nan 8.210 nan 0.000 0.414 19 Y N 1.088 121.475 120.300 0.145 0.000 2.242 19 Y HA -0.223 4.347 4.550 0.034 0.000 0.291 19 Y C 2.396 178.327 175.900 0.052 0.000 1.137 19 Y CA 0.752 58.925 58.100 0.122 0.000 1.181 19 Y CB -0.908 37.657 38.460 0.175 0.000 0.989 19 Y HN 0.224 nan 8.280 nan 0.000 0.527 20 D N -0.695 119.847 120.400 0.236 0.000 2.144 20 D HA -0.189 4.494 4.640 0.072 0.000 0.199 20 D C 2.127 178.463 176.300 0.061 0.000 0.984 20 D CA 0.907 54.977 54.000 0.117 0.000 0.834 20 D CB -0.741 40.130 40.800 0.118 0.000 0.955 20 D HN 0.320 nan 8.370 nan 0.000 0.465 21 F N 1.106 121.024 119.950 -0.053 0.000 2.161 21 F HA -0.186 4.381 4.527 0.066 0.000 0.300 21 F C 2.242 177.934 175.800 -0.179 0.000 1.089 21 F CA 1.251 59.124 58.000 -0.211 0.000 1.282 21 F CB -0.201 38.502 39.000 -0.495 0.000 1.010 21 F HN -0.150 nan 8.300 nan 0.000 0.485 22 M N 0.139 119.665 119.600 -0.123 0.000 2.086 22 M HA -0.232 4.291 4.480 0.072 0.000 0.261 22 M C 1.762 177.859 176.300 -0.338 0.000 1.067 22 M CA 1.927 57.075 55.300 -0.254 0.000 1.116 22 M CB -0.660 31.832 32.600 -0.181 0.000 1.348 22 M HN 0.084 nan 8.290 nan 0.000 0.407 23 D N 0.498 120.740 120.400 -0.264 0.000 2.178 23 D HA -0.073 4.610 4.640 0.072 0.000 0.202 23 D C 2.103 178.264 176.300 -0.231 0.000 0.974 23 D CA 1.136 54.996 54.000 -0.233 0.000 0.841 23 D CB -0.228 40.472 40.800 -0.167 0.000 0.953 23 D HN 0.366 nan 8.370 nan 0.000 0.478 24 L N 0.150 121.214 121.223 -0.265 0.000 2.056 24 L HA -0.149 4.234 4.340 0.072 0.000 0.207 24 L C 2.438 179.126 176.870 -0.303 0.000 1.078 24 L CA 0.439 55.127 54.840 -0.253 0.000 0.749 24 L CB -0.306 41.608 42.059 -0.242 0.000 0.901 24 L HN 0.053 nan 8.230 nan 0.000 0.433 25 L N -0.549 120.397 121.223 -0.461 0.000 2.046 25 L HA -0.167 4.216 4.340 0.072 0.000 0.208 25 L C 2.342 179.101 176.870 -0.184 0.000 1.077 25 L CA 1.568 56.199 54.840 -0.349 0.000 0.747 25 L CB -0.302 41.437 42.059 -0.533 0.000 0.896 25 L HN -0.073 nan 8.230 nan 0.000 0.432 26 V N -0.361 119.412 119.914 -0.234 0.000 2.427 26 V HA -0.228 3.935 4.120 0.072 0.000 0.248 26 V C 2.667 178.668 176.094 -0.155 0.000 1.051 26 V CA 1.464 63.650 62.300 -0.190 0.000 1.048 26 V CB -1.084 30.609 31.823 -0.215 0.000 0.666 26 V HN 0.576 nan 8.190 nan 0.000 0.456 27 A N -0.586 122.134 122.820 -0.167 0.000 2.014 27 A HA -0.158 4.206 4.320 0.072 0.000 0.218 27 A C 2.133 179.613 177.584 -0.173 0.000 1.163 27 A CA 1.441 53.390 52.037 -0.147 0.000 0.652 27 A CB -0.293 18.627 19.000 -0.134 0.000 0.808 27 A HN 0.613 nan 8.150 nan 0.000 0.449 28 E N -1.128 118.933 120.200 -0.232 0.000 2.230 28 E HA -0.016 4.378 4.350 0.072 0.000 0.192 28 E C -0.074 176.147 176.600 -0.632 0.000 0.987 28 E CA 0.535 56.691 56.400 -0.407 0.000 0.841 28 E CB 0.089 29.513 29.700 -0.459 0.000 0.783 28 E HN 0.681 nan 8.360 nan 0.000 0.481 29 H N -0.381 118.634 119.070 -0.091 0.000 2.616 29 H HA 0.123 4.722 4.556 0.071 0.000 0.229 29 H C -1.933 173.338 175.328 -0.094 0.000 1.418 29 H CA -1.325 54.681 56.048 -0.070 0.000 1.248 29 H CB 0.701 30.435 29.762 -0.047 0.000 1.822 29 H HN 0.130 nan 8.280 nan 0.000 0.522 30 P HA -0.184 nan 4.420 nan 0.000 0.218 30 P C 1.144 178.414 177.300 -0.049 0.000 1.146 30 P CA 1.176 64.240 63.100 -0.059 0.000 0.813 30 P CB 0.523 32.184 31.700 -0.066 0.000 0.778 31 Q N -1.370 118.416 119.800 -0.023 0.000 2.432 31 Q HA 0.057 4.441 4.340 0.072 0.000 0.205 31 Q C 1.857 177.825 176.000 -0.054 0.000 0.945 31 Q CA 0.546 56.331 55.803 -0.029 0.000 0.924 31 Q CB -0.216 28.519 28.738 -0.005 0.000 1.016 31 Q HN 0.305 nan 8.270 nan 0.000 0.503 32 L N -1.246 119.946 121.223 -0.051 0.000 2.624 32 L HA 0.210 4.594 4.340 0.072 0.000 0.222 32 L C 0.049 176.819 176.870 -0.165 0.000 1.046 32 L CA 0.449 55.230 54.840 -0.099 0.000 0.872 32 L CB 1.000 43.022 42.059 -0.062 0.000 1.190 32 L HN -0.241 nan 8.230 nan 0.000 0.487 33 V N 0.316 120.110 119.914 -0.201 0.000 2.628 33 V HA 0.763 4.926 4.120 0.072 0.000 0.306 33 V C -0.480 175.430 176.094 -0.307 0.000 1.045 33 V CA -0.197 61.855 62.300 -0.413 0.000 0.905 33 V CB 1.508 33.027 31.823 -0.506 0.000 0.997 33 V HN 0.327 nan 8.190 nan 0.000 0.436 34 S N 2.236 117.730 115.700 -0.343 0.000 2.540 34 S HA 0.645 5.159 4.470 0.072 0.000 0.275 34 S C -1.094 173.373 174.600 -0.222 0.000 1.123 34 S CA -0.947 57.119 58.200 -0.222 0.000 0.907 34 S CB 2.001 65.117 63.200 -0.140 0.000 1.081 34 S HN 0.738 nan 8.310 nan 0.000 0.476 35 K N 2.656 122.943 120.400 -0.188 0.000 2.240 35 K HA 0.582 4.946 4.320 0.072 0.000 0.271 35 K C -1.248 175.310 176.600 -0.070 0.000 1.018 35 K CA -0.698 55.478 56.287 -0.186 0.000 0.874 35 K CB 0.488 32.792 32.500 -0.327 0.000 1.098 35 K HN 0.738 nan 8.250 nan 0.000 0.458 36 L N 3.387 124.622 121.223 0.020 0.000 2.334 36 L HA 0.404 4.787 4.340 0.072 0.000 0.273 36 L C -0.346 176.626 176.870 0.169 0.000 1.013 36 L CA -0.961 53.938 54.840 0.100 0.000 0.816 36 L CB 1.882 44.021 42.059 0.133 0.000 1.278 36 L HN 0.630 nan 8.230 nan 0.000 0.431 37 Q N 2.894 122.790 119.800 0.159 0.000 2.347 37 Q HA 0.361 4.744 4.340 0.072 0.000 0.262 37 Q C 0.293 176.311 176.000 0.029 0.000 0.980 37 Q CA -0.414 55.452 55.803 0.106 0.000 0.867 37 Q CB 1.450 30.242 28.738 0.089 0.000 1.242 37 Q HN 0.792 nan 8.270 nan 0.000 0.453 38 I N 0.414 120.968 120.570 -0.025 0.000 3.883 38 I HA 0.570 4.783 4.170 0.072 0.000 0.326 38 I C 0.557 176.679 176.117 0.007 0.000 1.283 38 I CA 0.068 61.353 61.300 -0.025 0.000 1.161 38 I CB 0.416 38.339 38.000 -0.128 0.000 1.012 38 I HN 0.588 nan 8.210 nan 0.000 0.421 39 G N 1.121 109.909 108.800 -0.020 0.000 2.333 39 G HA2 0.410 4.414 3.960 0.072 0.000 0.288 39 G HA3 0.410 4.414 3.960 0.072 0.000 0.288 39 G C -1.585 173.286 174.900 -0.048 0.000 1.286 39 G CA -1.120 43.970 45.100 -0.017 0.000 0.865 39 G HN 0.170 nan 8.290 nan 0.000 0.506 40 R N -0.141 120.343 120.500 -0.027 0.000 2.686 40 R HA 0.678 5.061 4.340 0.072 0.000 0.283 40 R C 0.497 176.801 176.300 0.007 0.000 0.978 40 R CA -0.295 55.788 56.100 -0.028 0.000 0.897 40 R CB 2.086 32.369 30.300 -0.029 0.000 1.192 40 R HN 0.906 nan 8.270 nan 0.000 0.457 41 S N 0.829 116.547 115.700 0.030 0.000 2.617 41 S HA -0.033 4.480 4.470 0.072 0.000 0.259 41 S C 1.035 175.689 174.600 0.090 0.000 1.301 41 S CA -0.386 57.862 58.200 0.081 0.000 0.984 41 S CB 0.325 63.592 63.200 0.111 0.000 0.954 41 S HN 0.713 nan 8.310 nan 0.000 0.572 42 Y N 1.100 121.411 120.300 0.019 0.000 2.165 42 Y HA -0.099 4.496 4.550 0.075 0.000 0.286 42 Y C 1.983 177.890 175.900 0.013 0.000 1.155 42 Y CA 2.177 60.284 58.100 0.012 0.000 1.164 42 Y CB -0.312 38.157 38.460 0.014 0.000 0.978 42 Y HN 0.797 nan 8.280 nan 0.000 0.513 43 E N -0.732 119.508 120.200 0.066 0.000 2.403 43 E HA 0.180 4.573 4.350 0.072 0.000 0.187 43 E C 1.290 177.876 176.600 -0.024 0.000 1.073 43 E CA 0.427 56.823 56.400 -0.008 0.000 0.888 43 E CB -0.206 29.542 29.700 0.080 0.000 1.035 43 E HN 0.648 nan 8.360 nan 0.000 0.471 44 G N 2.263 111.041 108.800 -0.037 0.000 2.179 44 G HA2 -0.339 3.665 3.960 0.072 0.000 0.260 44 G HA3 -0.339 3.665 3.960 0.072 0.000 0.260 44 G C 0.274 175.179 174.900 0.007 0.000 0.977 44 G CA -0.130 44.955 45.100 -0.025 0.000 0.641 44 G HN 0.228 nan 8.290 nan 0.000 0.533 45 R N 1.517 122.039 120.500 0.037 0.000 2.491 45 R HA 0.373 4.756 4.340 0.072 0.000 0.283 45 R C -2.097 174.213 176.300 0.016 0.000 1.072 45 R CA -1.217 54.923 56.100 0.067 0.000 1.048 45 R CB 0.624 30.992 30.300 0.114 0.000 0.983 45 R HN 0.204 nan 8.270 nan 0.000 0.450 46 P HA 0.053 nan 4.420 nan 0.000 0.271 46 P C -0.473 176.593 177.300 -0.389 0.000 1.218 46 P CA 0.240 63.149 63.100 -0.318 0.000 0.780 46 P CB 0.712 32.057 31.700 -0.592 0.000 0.901 47 I N 3.420 123.771 120.570 -0.364 0.000 2.330 47 I HA 0.233 4.446 4.170 0.072 0.000 0.286 47 I C -0.126 175.841 176.117 -0.250 0.000 1.025 47 I CA -0.751 60.432 61.300 -0.195 0.000 1.197 47 I CB 0.292 38.268 38.000 -0.040 0.000 1.358 47 I HN 0.237 nan 8.210 nan 0.000 0.467 48 Y N 5.241 125.502 120.300 -0.066 0.000 2.387 48 Y HA 0.603 5.183 4.550 0.051 0.000 0.330 48 Y C 0.149 176.019 175.900 -0.050 0.000 1.133 48 Y CA -0.993 57.038 58.100 -0.115 0.000 1.152 48 Y CB 1.625 39.926 38.460 -0.265 0.000 1.215 48 Y HN 0.137 nan 8.280 nan 0.000 0.466 49 V N 4.500 124.502 119.914 0.146 0.000 2.638 49 V HA 0.378 4.542 4.120 0.072 0.000 0.306 49 V C -0.588 175.540 176.094 0.057 0.000 1.052 49 V CA -1.047 61.306 62.300 0.088 0.000 0.885 49 V CB 1.985 33.859 31.823 0.084 0.000 0.999 49 V HN 0.558 nan 8.190 nan 0.000 0.424 50 L N 4.572 125.818 121.223 0.039 0.000 2.289 50 L HA 0.566 4.949 4.340 0.072 0.000 0.285 50 L C 0.066 176.845 176.870 -0.150 0.000 1.049 50 L CA -0.341 54.440 54.840 -0.098 0.000 0.804 50 L CB 1.306 43.324 42.059 -0.069 0.000 1.195 50 L HN 0.566 nan 8.230 nan 0.000 0.428 51 K N 3.700 123.881 120.400 -0.365 0.000 2.307 51 K HA 0.458 4.821 4.320 0.072 0.000 0.263 51 K C -1.478 174.780 176.600 -0.571 0.000 0.973 51 K CA -0.492 55.493 56.287 -0.503 0.000 0.846 51 K CB 0.846 33.063 32.500 -0.471 0.000 1.100 51 K HN 0.231 nan 8.250 nan 0.000 0.438 52 F N 2.195 121.972 119.950 -0.288 0.000 2.404 52 F HA 0.387 4.958 4.527 0.073 0.000 0.354 52 F C 0.404 176.042 175.800 -0.269 0.000 1.122 52 F CA -0.379 57.494 58.000 -0.212 0.000 1.080 52 F CB 1.981 40.897 39.000 -0.140 0.000 1.131 52 F HN 0.391 nan 8.300 nan 0.000 0.471 53 S N 0.624 116.245 115.700 -0.131 0.000 2.537 53 S HA 0.458 4.971 4.470 0.072 0.000 0.270 53 S C 0.132 174.624 174.600 -0.179 0.000 1.142 53 S CA -0.341 57.768 58.200 -0.151 0.000 0.870 53 S CB 1.357 64.482 63.200 -0.126 0.000 1.112 53 S HN 0.713 nan 8.310 nan 0.000 0.466 54 T N 0.313 114.757 114.554 -0.184 0.000 3.134 54 T HA 0.636 5.030 4.350 0.072 0.000 0.260 54 T C 0.980 175.628 174.700 -0.088 0.000 1.027 54 T CA 0.535 62.529 62.100 -0.176 0.000 0.913 54 T CB -0.226 68.515 68.868 -0.212 0.000 1.046 54 T HN 1.635 nan 8.240 nan 0.000 0.553 55 G N -0.357 108.401 108.800 -0.071 0.000 2.280 55 G HA2 0.462 4.465 3.960 0.072 0.000 0.277 55 G HA3 0.462 4.465 3.960 0.072 0.000 0.277 55 G C 0.061 174.946 174.900 -0.025 0.000 1.288 55 G CA -0.191 44.885 45.100 -0.040 0.000 1.075 55 G HN 1.707 nan 8.290 nan 0.000 0.480 56 G N -1.562 107.228 108.800 -0.016 0.000 2.828 56 G HA2 0.388 4.392 3.960 0.072 0.000 0.463 56 G HA3 0.388 4.392 3.960 0.072 0.000 0.463 56 G C 0.122 175.019 174.900 -0.005 0.000 1.394 56 G CA 0.925 46.019 45.100 -0.010 0.000 0.862 56 G HN 2.277 nan 8.290 nan 0.000 0.540 57 S N -0.227 115.468 115.700 -0.008 0.000 2.707 57 S HA 0.529 5.042 4.470 0.072 0.000 0.312 57 S C 0.395 174.977 174.600 -0.031 0.000 1.116 57 S CA 0.839 59.031 58.200 -0.013 0.000 1.078 57 S CB 0.462 63.651 63.200 -0.019 0.000 0.997 57 S HN 2.237 nan 8.310 nan 0.000 0.477 58 N N 2.802 121.479 118.700 -0.038 0.000 2.714 58 N HA -0.172 4.611 4.740 0.072 0.000 0.253 58 N C -0.395 175.087 175.510 -0.047 0.000 1.024 58 N CA 0.707 53.688 53.050 -0.116 0.000 0.726 58 N CB -0.933 37.425 38.487 -0.214 0.000 0.908 58 N HN 0.732 nan 8.380 nan 0.000 0.542 59 R N 0.244 120.761 120.500 0.029 0.000 2.679 59 R HA 0.260 4.643 4.340 0.072 0.000 0.269 59 R C -2.039 174.307 176.300 0.075 0.000 1.076 59 R CA -1.241 54.882 56.100 0.038 0.000 1.160 59 R CB 0.191 30.511 30.300 0.033 0.000 1.054 59 R HN 0.182 nan 8.270 nan 0.000 0.507 60 P HA -0.053 nan 4.420 nan 0.000 0.264 60 P C -1.277 176.068 177.300 0.073 0.000 1.183 60 P CA 0.588 63.733 63.100 0.074 0.000 0.763 60 P CB 0.789 32.532 31.700 0.071 0.000 0.807 61 A N 3.628 126.450 122.820 0.004 0.000 2.384 61 A HA 0.775 5.138 4.320 0.072 0.000 0.312 61 A C -0.816 176.931 177.584 0.273 0.000 1.113 61 A CA -0.760 51.277 52.037 0.000 0.000 0.779 61 A CB 0.998 19.705 19.000 -0.489 0.000 1.307 61 A HN 0.445 nan 8.150 nan 0.000 0.436 62 I N 1.361 122.201 120.570 0.450 0.000 2.406 62 I HA 0.289 4.502 4.170 0.072 0.000 0.290 62 I C -0.831 175.721 176.117 0.726 0.000 0.999 62 I CA -0.317 61.307 61.300 0.541 0.000 1.124 62 I CB 1.483 39.676 38.000 0.321 0.000 1.289 62 I HN 0.760 nan 8.210 nan 0.000 0.441 63 W N 8.620 130.202 121.300 0.469 0.000 2.478 63 W HA 0.680 5.381 4.660 0.069 0.000 0.318 63 W C -1.828 174.718 176.519 0.045 0.000 1.062 63 W CA -0.709 56.749 57.345 0.188 0.000 1.210 63 W CB 1.392 30.616 29.460 -0.393 0.000 1.325 63 W HN 0.314 nan 8.180 nan 0.000 0.496 64 I N 5.563 125.741 120.570 -0.655 0.000 2.500 64 I HA 0.110 4.323 4.170 0.072 0.000 0.286 64 I C -1.068 174.690 176.117 -0.598 0.000 1.063 64 I CA -0.549 60.531 61.300 -0.367 0.000 1.062 64 I CB 2.082 40.098 38.000 0.027 0.000 1.223 64 I HN 0.355 nan 8.210 nan 0.000 0.435 65 D N 6.764 126.995 120.400 -0.282 0.000 2.481 65 D HA 0.764 5.448 4.640 0.072 0.000 0.244 65 D C -1.137 175.178 176.300 0.025 0.000 1.057 65 D CA -0.481 53.472 54.000 -0.078 0.000 0.848 65 D CB 2.043 43.021 40.800 0.297 0.000 1.388 65 D HN 0.194 nan 8.370 nan 0.000 0.475 66 L N 1.119 122.340 121.223 -0.004 0.000 2.350 66 L HA 0.765 5.148 4.340 0.072 0.000 0.260 66 L C 1.178 178.025 176.870 -0.038 0.000 1.015 66 L CA -0.647 54.174 54.840 -0.031 0.000 0.821 66 L CB 2.034 44.056 42.059 -0.062 0.000 1.370 66 L HN 0.831 nan 8.230 nan 0.000 0.416 67 G N 0.618 109.382 108.800 -0.060 0.000 2.160 67 G HA2 -0.303 3.700 3.960 0.072 0.000 0.251 67 G HA3 -0.303 3.700 3.960 0.072 0.000 0.251 67 G C 0.858 175.773 174.900 0.024 0.000 1.008 67 G CA 0.723 45.811 45.100 -0.020 0.000 0.724 67 G HN 0.720 nan 8.290 nan 0.000 0.514 68 I N -0.479 120.065 120.570 -0.044 0.000 2.454 68 I HA -0.025 4.189 4.170 0.072 0.000 0.254 68 I C 1.134 177.312 176.117 0.103 0.000 1.156 68 I CA 0.983 62.303 61.300 0.032 0.000 1.433 68 I CB 0.079 38.092 38.000 0.022 0.000 1.082 68 I HN 0.456 nan 8.210 nan 0.000 0.432 69 H N -0.293 118.822 119.070 0.074 0.000 2.661 69 H HA 0.137 4.735 4.556 0.071 0.000 0.290 69 H C 1.533 176.941 175.328 0.134 0.000 1.082 69 H CA -0.058 56.051 56.048 0.102 0.000 1.234 69 H CB 0.986 30.820 29.762 0.120 0.000 1.387 69 H HN 0.210 nan 8.280 nan 0.000 0.476 70 S N 3.441 119.335 115.700 0.323 0.000 2.392 70 S HA -0.328 4.185 4.470 0.072 0.000 0.232 70 S C 1.969 176.857 174.600 0.480 0.000 1.041 70 S CA 1.475 59.929 58.200 0.423 0.000 1.026 70 S CB -0.171 63.335 63.200 0.511 0.000 0.845 70 S HN 0.756 nan 8.310 nan 0.000 0.465 71 R N 1.590 122.230 120.500 0.233 0.000 2.280 71 R HA 0.133 4.516 4.340 0.072 0.000 0.207 71 R C 0.369 176.722 176.300 0.089 0.000 1.043 71 R CA 0.940 57.063 56.100 0.039 0.000 1.006 71 R CB -0.566 29.566 30.300 -0.280 0.000 0.885 71 R HN 0.434 nan 8.270 nan 0.000 0.467 72 E N 1.024 121.381 120.200 0.262 0.000 2.515 72 E HA -0.028 4.365 4.350 0.072 0.000 0.315 72 E C -0.259 176.605 176.600 0.440 0.000 1.523 72 E CA -0.471 56.152 56.400 0.372 0.000 1.704 72 E CB -0.094 29.826 29.700 0.366 0.000 1.395 72 E HN 0.349 nan 8.360 nan 0.000 0.490 73 W N 0.364 121.748 121.300 0.140 0.000 2.321 73 W HA -0.221 4.485 4.660 0.078 0.000 0.285 73 W C 1.795 178.451 176.519 0.228 0.000 1.213 73 W CA 0.410 57.829 57.345 0.124 0.000 1.205 73 W CB -0.524 28.812 29.460 -0.207 0.000 1.134 73 W HN 0.423 nan 8.180 nan 0.000 0.549 74 I N 0.982 121.821 120.570 0.448 0.000 2.493 74 I HA -0.248 3.965 4.170 0.072 0.000 0.254 74 I C 2.512 178.758 176.117 0.215 0.000 1.160 74 I CA 2.314 63.839 61.300 0.375 0.000 1.445 74 I CB -0.831 37.343 38.000 0.291 0.000 1.086 74 I HN 0.026 nan 8.210 nan 0.000 0.433 75 T N -2.075 112.590 114.554 0.185 0.000 2.770 75 T HA -0.179 4.214 4.350 0.072 0.000 0.263 75 T C 1.823 176.516 174.700 -0.013 0.000 1.039 75 T CA 1.312 63.448 62.100 0.059 0.000 1.142 75 T CB -0.577 68.328 68.868 0.061 0.000 0.868 75 T HN 0.351 nan 8.240 nan 0.000 0.435 76 Q N 1.551 121.353 119.800 0.003 0.000 2.124 76 Q HA 0.262 4.645 4.340 0.072 0.000 0.202 76 Q C 2.656 178.648 176.000 -0.013 0.000 0.977 76 Q CA 1.585 57.334 55.803 -0.090 0.000 0.850 76 Q CB -0.747 27.812 28.738 -0.299 0.000 0.901 76 Q HN 0.742 nan 8.270 nan 0.000 0.429 77 A N -0.132 122.749 122.820 0.102 0.000 1.930 77 A HA -0.172 4.191 4.320 0.072 0.000 0.217 77 A C 2.207 179.816 177.584 0.042 0.000 1.175 77 A CA 1.828 53.942 52.037 0.129 0.000 0.627 77 A CB -0.825 18.292 19.000 0.195 0.000 0.815 77 A HN 0.350 nan 8.150 nan 0.000 0.443 78 T N -0.371 114.148 114.554 -0.059 0.000 2.867 78 T HA 0.004 4.397 4.350 0.072 0.000 0.268 78 T C 1.920 176.392 174.700 -0.379 0.000 1.057 78 T CA 1.251 63.205 62.100 -0.244 0.000 1.136 78 T CB -0.438 68.196 68.868 -0.390 0.000 0.874 78 T HN 0.577 nan 8.240 nan 0.000 0.466 79 G N 0.961 109.596 108.800 -0.275 0.000 2.408 79 G HA2 -0.149 3.855 3.960 0.072 0.000 0.217 79 G HA3 -0.149 3.855 3.960 0.072 0.000 0.217 79 G C 1.674 176.527 174.900 -0.078 0.000 1.150 79 G CA 0.705 45.686 45.100 -0.199 0.000 0.776 79 G HN 0.427 nan 8.290 nan 0.000 0.542 80 V N -0.578 119.287 119.914 -0.082 0.000 2.343 80 V HA -0.139 4.024 4.120 0.072 0.000 0.247 80 V C 2.250 178.300 176.094 -0.072 0.000 1.051 80 V CA 1.758 63.931 62.300 -0.212 0.000 1.036 80 V CB -0.573 31.019 31.823 -0.386 0.000 0.654 80 V HN 0.611 nan 8.190 nan 0.000 0.451 81 W N -0.012 121.219 121.300 -0.115 0.000 2.358 81 W HA -0.191 4.511 4.660 0.070 0.000 0.303 81 W C 2.245 178.623 176.519 -0.234 0.000 1.208 81 W CA 1.506 58.759 57.345 -0.154 0.000 1.274 81 W CB -0.361 29.039 29.460 -0.101 0.000 1.138 81 W HN 0.210 nan 8.180 nan 0.000 0.515 82 F N 0.667 120.454 119.950 -0.271 0.000 2.069 82 F HA -0.214 4.356 4.527 0.072 0.000 0.298 82 F C 2.567 177.516 175.800 -1.418 0.000 1.113 82 F CA 1.715 59.216 58.000 -0.832 0.000 1.214 82 F CB -1.678 36.975 39.000 -0.578 0.000 0.978 82 F HN -0.017 nan 8.300 nan 0.000 0.474 83 A N -0.394 122.084 122.820 -0.569 0.000 1.917 83 A HA -0.292 4.072 4.320 0.072 0.000 0.219 83 A C 2.231 179.651 177.584 -0.273 0.000 1.182 83 A CA 2.294 54.150 52.037 -0.302 0.000 0.633 83 A CB -0.734 18.434 19.000 0.280 0.000 0.819 83 A HN 0.276 nan 8.150 nan 0.000 0.448 84 K N 0.154 120.395 120.400 -0.266 0.000 2.025 84 K HA -0.135 4.228 4.320 0.072 0.000 0.207 84 K C 1.982 178.221 176.600 -0.601 0.000 1.049 84 K CA 1.993 58.096 56.287 -0.306 0.000 0.933 84 K CB -0.279 32.002 32.500 -0.366 0.000 0.714 84 K HN 0.260 nan 8.250 nan 0.000 0.438 85 K N -0.132 119.662 120.400 -1.010 0.000 2.074 85 K HA -0.117 4.247 4.320 0.072 0.000 0.209 85 K C 1.784 177.894 176.600 -0.816 0.000 1.048 85 K CA 1.635 57.222 56.287 -1.166 0.000 0.926 85 K CB -0.510 30.940 32.500 -1.750 0.000 0.713 85 K HN 0.127 nan 8.250 nan 0.000 0.444 86 F N 0.880 120.337 119.950 -0.823 0.000 2.126 86 F HA -0.160 4.410 4.527 0.072 0.000 0.299 86 F C 2.520 178.211 175.800 -0.181 0.000 1.096 86 F CA 1.728 59.367 58.000 -0.602 0.000 1.255 86 F CB -1.745 36.816 39.000 -0.732 0.000 0.997 86 F HN 0.292 nan 8.300 nan 0.000 0.479 87 T N -2.421 112.094 114.554 -0.066 0.000 2.915 87 T HA -0.115 4.278 4.350 0.072 0.000 0.269 87 T C 1.593 176.198 174.700 -0.157 0.000 1.071 87 T CA 1.359 63.337 62.100 -0.204 0.000 1.132 87 T CB -0.371 68.082 68.868 -0.691 0.000 0.878 87 T HN 0.372 nan 8.240 nan 0.000 0.479 88 E N 0.828 120.920 120.200 -0.179 0.000 2.122 88 E HA -0.024 4.369 4.350 0.072 0.000 0.190 88 E C 1.597 178.166 176.600 -0.052 0.000 0.977 88 E CA 0.912 57.236 56.400 -0.127 0.000 0.820 88 E CB -0.019 29.552 29.700 -0.216 0.000 0.770 88 E HN 0.456 nan 8.360 nan 0.000 0.462 89 D N -0.236 120.136 120.400 -0.048 0.000 2.323 89 D HA -0.067 4.616 4.640 0.072 0.000 0.209 89 D C -0.092 176.383 176.300 0.291 0.000 0.973 89 D CA 0.264 54.310 54.000 0.076 0.000 0.874 89 D CB -0.002 40.782 40.800 -0.028 0.000 0.930 89 D HN 0.056 nan 8.370 nan 0.000 0.521 90 Y N 0.620 121.075 120.300 0.259 0.000 2.569 90 Y HA 0.322 4.916 4.550 0.073 0.000 0.332 90 Y C 1.471 177.414 175.900 0.072 0.000 1.120 90 Y CA 0.752 58.956 58.100 0.174 0.000 1.416 90 Y CB 0.271 38.789 38.460 0.097 0.000 1.210 90 Y HN 0.160 nan 8.280 nan 0.000 0.528 91 G N 4.373 112.812 108.800 -0.601 0.000 2.175 91 G HA2 -0.243 3.760 3.960 0.072 0.000 0.244 91 G HA3 -0.243 3.760 3.960 0.072 0.000 0.244 91 G C 0.753 175.548 174.900 -0.175 0.000 0.982 91 G CA 0.511 45.339 45.100 -0.453 0.000 0.641 91 G HN 0.546 nan 8.290 nan 0.000 0.527 92 Q N -0.457 119.294 119.800 -0.081 0.000 2.532 92 Q HA 0.182 4.565 4.340 0.072 0.000 0.247 92 Q C 0.240 176.244 176.000 0.006 0.000 0.872 92 Q CA 0.815 56.603 55.803 -0.025 0.000 0.963 92 Q CB 0.492 29.230 28.738 -0.000 0.000 1.159 92 Q HN 0.540 nan 8.270 nan 0.000 0.598 93 D N 1.811 122.244 120.400 0.056 0.000 2.373 93 D HA 0.192 4.875 4.640 0.072 0.000 0.227 93 D C -1.918 174.427 176.300 0.075 0.000 1.091 93 D CA -2.042 52.013 54.000 0.093 0.000 0.840 93 D CB 1.915 42.824 40.800 0.182 0.000 1.060 93 D HN -0.207 nan 8.370 nan 0.000 0.502 94 P HA -0.223 nan 4.420 nan 0.000 0.216 94 P C 1.317 178.626 177.300 0.014 0.000 1.157 94 P CA 0.943 64.042 63.100 -0.001 0.000 0.880 94 P CB 0.203 31.899 31.700 -0.007 0.000 0.791 95 S N -1.903 113.823 115.700 0.043 0.000 2.343 95 S HA -0.194 4.319 4.470 0.072 0.000 0.219 95 S C 1.809 176.463 174.600 0.090 0.000 1.033 95 S CA 1.134 59.360 58.200 0.042 0.000 1.014 95 S CB -1.134 62.082 63.200 0.028 0.000 0.915 95 S HN 0.006 nan 8.310 nan 0.000 0.435 96 F N 2.263 122.227 119.950 0.023 0.000 2.171 96 F HA -0.029 4.541 4.527 0.071 0.000 0.300 96 F C 2.380 178.232 175.800 0.086 0.000 1.090 96 F CA 1.941 59.983 58.000 0.070 0.000 1.293 96 F CB -1.089 38.028 39.000 0.195 0.000 1.013 96 F HN 0.203 nan 8.300 nan 0.000 0.486 97 T N 0.458 114.996 114.554 -0.026 0.000 2.746 97 T HA -0.173 4.220 4.350 0.072 0.000 0.267 97 T C 2.254 176.903 174.700 -0.085 0.000 1.039 97 T CA 1.481 63.514 62.100 -0.111 0.000 1.142 97 T CB -0.827 67.922 68.868 -0.199 0.000 0.866 97 T HN 0.342 nan 8.240 nan 0.000 0.444 98 A N 0.909 123.684 122.820 -0.076 0.000 1.972 98 A HA 0.005 4.368 4.320 0.072 0.000 0.219 98 A C 2.268 179.799 177.584 -0.089 0.000 1.169 98 A CA 1.076 53.076 52.037 -0.062 0.000 0.635 98 A CB -0.723 18.250 19.000 -0.046 0.000 0.810 98 A HN 0.539 nan 8.150 nan 0.000 0.446 99 I N -1.218 119.267 120.570 -0.142 0.000 2.202 99 I HA -0.194 4.019 4.170 0.072 0.000 0.242 99 I C 2.257 178.238 176.117 -0.226 0.000 1.091 99 I CA 0.952 62.153 61.300 -0.164 0.000 1.368 99 I CB -0.209 37.697 38.000 -0.156 0.000 1.058 99 I HN 0.285 nan 8.210 nan 0.000 0.410 100 L N 0.380 121.375 121.223 -0.380 0.000 2.376 100 L HA -0.120 4.264 4.340 0.072 0.000 0.219 100 L C 1.653 178.412 176.870 -0.186 0.000 1.133 100 L CA 1.703 56.321 54.840 -0.370 0.000 0.816 100 L CB -0.695 40.996 42.059 -0.614 0.000 0.933 100 L HN 0.155 nan 8.230 nan 0.000 0.449 101 D N -1.745 118.613 120.400 -0.069 0.000 2.317 101 D HA 0.000 4.683 4.640 0.072 0.000 0.211 101 D C 1.754 178.031 176.300 -0.038 0.000 0.966 101 D CA 0.789 54.781 54.000 -0.013 0.000 0.876 101 D CB 0.526 41.343 40.800 0.029 0.000 0.927 101 D HN 0.270 nan 8.370 nan 0.000 0.519 102 S N -1.072 114.596 115.700 -0.054 0.000 2.589 102 S HA 0.271 4.784 4.470 0.072 0.000 0.235 102 S C 0.699 175.281 174.600 -0.030 0.000 1.051 102 S CA -0.168 58.010 58.200 -0.036 0.000 0.978 102 S CB 1.414 64.596 63.200 -0.030 0.000 0.929 102 S HN 0.063 nan 8.310 nan 0.000 0.523 103 M N 1.301 120.872 119.600 -0.049 0.000 2.619 103 M HA 0.467 4.990 4.480 0.072 0.000 0.297 103 M C -1.788 174.490 176.300 -0.037 0.000 1.229 103 M CA -0.764 54.525 55.300 -0.018 0.000 0.860 103 M CB 1.912 34.513 32.600 0.003 0.000 1.741 103 M HN -0.147 nan 8.290 nan 0.000 0.462 104 D N 1.641 122.056 120.400 0.025 0.000 2.217 104 D HA 0.665 5.349 4.640 0.072 0.000 0.248 104 D C -0.901 175.439 176.300 0.067 0.000 1.008 104 D CA -0.098 53.905 54.000 0.004 0.000 0.914 104 D CB 1.772 42.606 40.800 0.057 0.000 1.182 104 D HN 0.395 nan 8.370 nan 0.000 0.451 105 I N 1.203 121.767 120.570 -0.010 0.000 2.436 105 I HA 0.308 4.521 4.170 0.072 0.000 0.289 105 I C -0.876 175.309 176.117 0.114 0.000 1.010 105 I CA -0.778 60.592 61.300 0.117 0.000 1.098 105 I CB 1.268 39.226 38.000 -0.071 0.000 1.266 105 I HN 0.055 nan 8.210 nan 0.000 0.434 106 F N 6.601 126.741 119.950 0.316 0.000 2.426 106 F HA 0.505 5.073 4.527 0.069 0.000 0.348 106 F C -0.349 175.440 175.800 -0.017 0.000 1.124 106 F CA -0.685 57.476 58.000 0.268 0.000 1.008 106 F CB 1.617 40.934 39.000 0.528 0.000 1.139 106 F HN 0.212 nan 8.300 nan 0.000 0.452 107 L N 3.884 125.209 121.223 0.169 0.000 2.325 107 L HA 0.462 4.845 4.340 0.072 0.000 0.281 107 L C -0.586 176.250 176.870 -0.056 0.000 1.004 107 L CA -0.285 54.589 54.840 0.057 0.000 0.823 107 L CB 1.523 43.796 42.059 0.357 0.000 1.236 107 L HN 0.641 nan 8.230 nan 0.000 0.415 108 E N 4.854 124.911 120.200 -0.237 0.000 2.121 108 E HA 0.251 4.644 4.350 0.072 0.000 0.255 108 E C 0.534 177.119 176.600 -0.024 0.000 0.906 108 E CA -0.185 56.153 56.400 -0.104 0.000 0.745 108 E CB 0.682 30.316 29.700 -0.110 0.000 1.155 108 E HN 0.807 nan 8.360 nan 0.000 0.424 109 I N 2.769 123.358 120.570 0.032 0.000 2.252 109 I HA -0.126 4.087 4.170 0.072 0.000 0.245 109 I C 0.508 176.609 176.117 -0.027 0.000 1.102 109 I CA 0.718 62.024 61.300 0.010 0.000 1.385 109 I CB 0.285 38.312 38.000 0.045 0.000 1.064 109 I HN 0.296 nan 8.210 nan 0.000 0.414 110 V N 1.133 121.069 119.914 0.035 0.000 2.266 110 V HA 0.120 4.283 4.120 0.072 0.000 0.266 110 V C 0.886 177.033 176.094 0.088 0.000 1.036 110 V CA -0.146 62.150 62.300 -0.006 0.000 0.828 110 V CB 0.545 32.380 31.823 0.020 0.000 1.081 110 V HN 0.198 nan 8.190 nan 0.000 0.449 111 T N 0.990 115.596 114.554 0.087 0.000 2.915 111 T HA -0.107 4.287 4.350 0.072 0.000 0.269 111 T C 0.991 175.783 174.700 0.155 0.000 1.071 111 T CA 1.405 63.595 62.100 0.149 0.000 1.132 111 T CB -0.134 68.845 68.868 0.185 0.000 0.878 111 T HN 0.657 nan 8.240 nan 0.000 0.479 112 N N 1.123 119.913 118.700 0.150 0.000 2.841 112 N HA 0.145 4.928 4.740 0.072 0.000 0.257 112 N C -2.142 173.506 175.510 0.229 0.000 1.396 112 N CA -1.867 51.297 53.050 0.190 0.000 0.823 112 N CB 1.481 40.099 38.487 0.218 0.000 1.162 112 N HN 0.010 nan 8.380 nan 0.000 0.503 113 P HA -0.085 nan 4.420 nan 0.000 0.217 113 P C 0.313 177.769 177.300 0.260 0.000 1.150 113 P CA 1.095 64.340 63.100 0.242 0.000 0.832 113 P CB 0.489 32.315 31.700 0.210 0.000 0.787 114 D N 0.133 120.666 120.400 0.222 0.000 2.144 114 D HA -0.077 4.606 4.640 0.072 0.000 0.200 114 D C 2.361 178.808 176.300 0.244 0.000 0.978 114 D CA 1.626 55.745 54.000 0.198 0.000 0.833 114 D CB -1.063 39.838 40.800 0.168 0.000 0.961 114 D HN 0.211 nan 8.370 nan 0.000 0.470 115 G N -0.087 108.906 108.800 0.321 0.000 2.403 115 G HA2 -0.245 3.758 3.960 0.072 0.000 0.216 115 G HA3 -0.245 3.758 3.960 0.072 0.000 0.216 115 G C 1.441 176.652 174.900 0.519 0.000 1.154 115 G CA 0.059 45.431 45.100 0.453 0.000 0.784 115 G HN 0.176 nan 8.290 nan 0.000 0.538 116 F N 2.582 122.709 119.950 0.296 0.000 2.102 116 F HA 0.022 4.586 4.527 0.063 0.000 0.298 116 F C 2.763 178.760 175.800 0.328 0.000 1.105 116 F CA 1.059 59.236 58.000 0.294 0.000 1.239 116 F CB -0.460 38.648 39.000 0.180 0.000 0.991 116 F HN 0.224 nan 8.300 nan 0.000 0.474 117 A N -0.496 122.466 122.820 0.238 0.000 1.933 117 A HA -0.219 4.144 4.320 0.072 0.000 0.218 117 A C 2.176 179.850 177.584 0.150 0.000 1.175 117 A CA 1.543 53.638 52.037 0.096 0.000 0.628 117 A CB -1.567 17.492 19.000 0.099 0.000 0.814 117 A HN 0.450 nan 8.150 nan 0.000 0.444 118 F N 1.808 121.781 119.950 0.039 0.000 2.134 118 F HA -0.165 4.402 4.527 0.066 0.000 0.299 118 F C 2.792 178.608 175.800 0.028 0.000 1.097 118 F CA 2.212 60.192 58.000 -0.034 0.000 1.264 118 F CB -0.529 38.357 39.000 -0.190 0.000 1.001 118 F HN 0.365 nan 8.300 nan 0.000 0.479 119 T N -3.306 111.388 114.554 0.233 0.000 2.929 119 T HA -0.209 4.185 4.350 0.072 0.000 0.271 119 T C 1.926 176.655 174.700 0.048 0.000 1.085 119 T CA 1.681 63.875 62.100 0.156 0.000 1.125 119 T CB -0.670 68.412 68.868 0.356 0.000 0.874 119 T HN 0.411 nan 8.240 nan 0.000 0.494 120 H N -0.111 118.981 119.070 0.036 0.000 2.465 120 H HA 0.271 4.874 4.556 0.079 0.000 0.289 120 H C 2.545 177.824 175.328 -0.082 0.000 1.022 120 H CA 1.209 57.257 56.048 -0.001 0.000 1.340 120 H CB 0.281 29.928 29.762 -0.191 0.000 1.437 120 H HN 0.496 nan 8.280 nan 0.000 0.539 121 S N -0.578 115.096 115.700 -0.043 0.000 2.452 121 S HA -0.013 4.501 4.470 0.072 0.000 0.225 121 S C 1.667 176.095 174.600 -0.287 0.000 1.057 121 S CA 0.494 58.608 58.200 -0.143 0.000 0.949 121 S CB 0.457 63.580 63.200 -0.128 0.000 0.836 121 S HN 0.270 nan 8.310 nan 0.000 0.518 122 Q N 0.062 119.515 119.800 -0.577 0.000 2.534 122 Q HA 0.369 4.752 4.340 0.072 0.000 0.252 122 Q C -0.204 175.488 176.000 -0.513 0.000 0.850 122 Q CA 0.314 55.715 55.803 -0.670 0.000 0.974 122 Q CB -0.031 28.011 28.738 -1.159 0.000 1.205 122 Q HN 0.422 nan 8.270 nan 0.000 0.593 123 N N 0.735 119.107 118.700 -0.546 0.000 2.558 123 N HA 0.143 4.926 4.740 0.072 0.000 0.285 123 N C 0.116 175.603 175.510 -0.037 0.000 1.112 123 N CA -0.017 52.938 53.050 -0.158 0.000 0.857 123 N CB 1.506 40.041 38.487 0.081 0.000 1.376 123 N HN -0.153 nan 8.380 nan 0.000 0.526 124 R N 3.212 123.644 120.500 -0.113 0.000 2.200 124 R HA 0.109 4.492 4.340 0.072 0.000 0.234 124 R C 0.619 176.811 176.300 -0.180 0.000 1.127 124 R CA 1.582 57.552 56.100 -0.217 0.000 0.989 124 R CB -0.190 29.905 30.300 -0.342 0.000 0.869 124 R HN 0.691 nan 8.270 nan 0.000 0.459 125 L N -0.240 120.950 121.223 -0.055 0.000 2.700 125 L HA 0.203 4.586 4.340 0.072 0.000 0.234 125 L C 0.297 177.173 176.870 0.009 0.000 1.156 125 L CA -0.717 54.077 54.840 -0.076 0.000 0.946 125 L CB -0.151 41.873 42.059 -0.057 0.000 1.216 125 L HN 0.214 nan 8.230 nan 0.000 0.493 126 W N 3.154 124.454 121.300 0.001 0.000 2.210 126 W HA 0.037 4.742 4.660 0.075 0.000 0.330 126 W C 0.974 177.509 176.519 0.028 0.000 1.334 126 W CA 0.172 57.565 57.345 0.080 0.000 1.227 126 W CB 0.788 30.427 29.460 0.299 0.000 1.178 126 W HN 0.317 nan 8.180 nan 0.000 0.560 127 R N 2.786 122.949 120.500 -0.560 0.000 2.342 127 R HA 0.188 4.571 4.340 0.072 0.000 0.204 127 R C 0.196 176.345 176.300 -0.251 0.000 0.882 127 R CA -0.177 55.722 56.100 -0.334 0.000 1.041 127 R CB 0.218 30.248 30.300 -0.450 0.000 1.188 127 R HN 0.229 nan 8.270 nan 0.000 0.598 128 K N 1.662 121.689 120.400 -0.620 0.000 2.318 128 K HA 0.149 4.512 4.320 0.072 0.000 0.243 128 K C 0.377 177.126 176.600 0.249 0.000 1.047 128 K CA 0.185 56.366 56.287 -0.176 0.000 0.937 128 K CB 0.594 32.925 32.500 -0.282 0.000 1.225 128 K HN 0.120 nan 8.250 nan 0.000 0.506 129 T N -1.123 113.576 114.554 0.240 0.000 2.833 129 T HA 0.235 4.629 4.350 0.072 0.000 0.312 129 T C 0.710 175.576 174.700 0.277 0.000 1.085 129 T CA -0.579 61.667 62.100 0.243 0.000 0.955 129 T CB 0.494 69.427 68.868 0.109 0.000 1.353 129 T HN 0.331 nan 8.240 nan 0.000 0.544 130 R N 0.655 121.207 120.500 0.088 0.000 2.690 130 R HA 0.279 4.662 4.340 0.072 0.000 0.419 130 R C 0.307 176.465 176.300 -0.236 0.000 1.090 130 R CA -0.279 55.786 56.100 -0.057 0.000 1.064 130 R CB -0.094 30.136 30.300 -0.116 0.000 1.391 130 R HN 0.841 nan 8.270 nan 0.000 0.586 131 S N -0.630 114.809 115.700 -0.434 0.000 2.580 131 S HA 0.365 4.879 4.470 0.072 0.000 0.274 131 S C 0.576 174.843 174.600 -0.554 0.000 1.329 131 S CA -0.578 56.974 58.200 -1.079 0.000 1.036 131 S CB 1.948 64.665 63.200 -0.805 0.000 0.919 131 S HN -0.072 nan 8.310 nan 0.000 0.515 132 V N 2.969 122.575 119.914 -0.513 0.000 2.407 132 V HA 0.332 4.495 4.120 0.072 0.000 0.278 132 V C 0.524 176.578 176.094 -0.066 0.000 1.037 132 V CA -0.569 61.651 62.300 -0.133 0.000 0.900 132 V CB 1.271 33.113 31.823 0.031 0.000 0.983 132 V HN 1.052 nan 8.190 nan 0.000 0.459 133 T N 3.512 118.045 114.554 -0.035 0.000 2.889 133 T HA 0.170 4.563 4.350 0.072 0.000 0.291 133 T C 1.427 176.133 174.700 0.010 0.000 0.995 133 T CA 0.234 62.332 62.100 -0.004 0.000 1.092 133 T CB 1.456 70.309 68.868 -0.024 0.000 0.954 133 T HN 0.983 nan 8.240 nan 0.000 0.506 134 S N 2.740 118.458 115.700 0.030 0.000 2.392 134 S HA -0.139 4.375 4.470 0.072 0.000 0.225 134 S C 1.166 175.777 174.600 0.018 0.000 1.041 134 S CA 0.942 59.162 58.200 0.034 0.000 1.100 134 S CB -0.383 62.845 63.200 0.047 0.000 1.029 134 S HN 0.501 nan 8.310 nan 0.000 0.424 135 S N 1.393 117.099 115.700 0.011 0.000 2.891 135 S HA 0.710 5.223 4.470 0.072 0.000 0.186 135 S C -0.466 174.120 174.600 -0.023 0.000 1.401 135 S CA -0.374 57.825 58.200 -0.001 0.000 1.035 135 S CB 0.240 63.443 63.200 0.005 0.000 1.293 135 S HN 0.646 nan 8.310 nan 0.000 0.493 136 S N 1.059 116.742 115.700 -0.029 0.000 2.614 136 S HA 0.358 4.872 4.470 0.072 0.000 0.280 136 S C -0.191 174.386 174.600 -0.037 0.000 1.111 136 S CA -0.674 57.496 58.200 -0.049 0.000 0.847 136 S CB 0.296 63.439 63.200 -0.094 0.000 1.079 136 S HN 0.379 nan 8.310 nan 0.000 0.452 137 L N 1.327 122.529 121.223 -0.035 0.000 2.567 137 L HA 0.302 4.685 4.340 0.072 0.000 0.225 137 L C 0.440 177.298 176.870 -0.020 0.000 1.119 137 L CA 0.103 54.930 54.840 -0.021 0.000 0.871 137 L CB 0.112 42.163 42.059 -0.013 0.000 1.036 137 L HN 0.489 nan 8.230 nan 0.000 0.459 138 c N 0.629 119.207 118.600 -0.036 0.000 2.536 138 c HA 0.428 5.041 4.570 0.072 0.000 0.396 138 c C 0.662 174.748 174.090 -0.007 0.000 1.279 138 c CA -0.738 55.581 56.329 -0.016 0.000 2.148 138 c CB 1.375 43.851 42.510 -0.057 0.000 2.584 138 c HN -0.018 nan 8.230 nan 0.000 0.579 139 V N 2.906 122.861 119.914 0.068 0.000 2.667 139 V HA 0.905 5.068 4.120 0.072 0.000 0.308 139 V C 0.534 176.764 176.094 0.226 0.000 1.048 139 V CA 0.564 62.905 62.300 0.069 0.000 0.928 139 V CB 0.996 32.789 31.823 -0.050 0.000 1.004 139 V HN 1.438 nan 8.190 nan 0.000 0.444 140 G N 2.653 111.534 108.800 0.136 0.000 2.712 140 G HA2 0.092 4.096 3.960 0.072 0.000 0.686 140 G HA3 0.092 4.096 3.960 0.072 0.000 0.686 140 G C -1.230 173.779 174.900 0.180 0.000 1.321 140 G CA -0.347 44.865 45.100 0.187 0.000 0.813 140 G HN 1.007 nan 8.290 nan 0.000 0.599 141 V N 0.962 120.946 119.914 0.116 0.000 2.876 141 V HA 0.578 4.741 4.120 0.072 0.000 0.312 141 V C -0.363 175.762 176.094 0.052 0.000 1.085 141 V CA -0.593 61.753 62.300 0.075 0.000 0.945 141 V CB 2.027 33.823 31.823 -0.044 0.000 1.017 141 V HN 0.969 nan 8.190 nan 0.000 0.428 142 D N 2.566 122.997 120.400 0.050 0.000 2.374 142 D HA 0.295 4.978 4.640 0.072 0.000 0.240 142 D C 1.017 177.432 176.300 0.192 0.000 1.229 142 D CA 0.301 54.379 54.000 0.129 0.000 0.895 142 D CB 1.714 42.592 40.800 0.130 0.000 1.046 142 D HN 0.673 nan 8.370 nan 0.000 0.498 143 A N 4.440 127.393 122.820 0.222 0.000 2.076 143 A HA -0.227 4.136 4.320 0.072 0.000 0.220 143 A C 1.746 179.559 177.584 0.382 0.000 1.160 143 A CA 0.959 53.123 52.037 0.211 0.000 0.653 143 A CB -0.250 18.867 19.000 0.195 0.000 0.801 143 A HN 0.540 nan 8.150 nan 0.000 0.455 144 N N -0.715 118.225 118.700 0.400 0.000 2.295 144 N HA 0.121 4.904 4.740 0.072 0.000 0.221 144 N C 0.805 176.551 175.510 0.393 0.000 1.129 144 N CA 0.129 53.435 53.050 0.426 0.000 0.836 144 N CB -0.110 38.514 38.487 0.229 0.000 1.040 144 N HN 0.442 nan 8.380 nan 0.000 0.494 145 R N -1.354 119.376 120.500 0.383 0.000 2.538 145 R HA 0.229 4.612 4.340 0.072 0.000 0.372 145 R C 0.567 177.058 176.300 0.319 0.000 0.950 145 R CA -0.064 56.212 56.100 0.293 0.000 1.168 145 R CB 0.154 30.572 30.300 0.197 0.000 1.542 145 R HN 0.159 nan 8.270 nan 0.000 0.536 146 N N -0.005 118.896 118.700 0.336 0.000 2.280 146 N HA 0.018 4.801 4.740 0.072 0.000 0.192 146 N C -0.563 174.989 175.510 0.071 0.000 1.109 146 N CA -0.077 53.100 53.050 0.212 0.000 0.855 146 N CB 0.431 38.894 38.487 -0.040 0.000 0.974 146 N HN 0.018 nan 8.380 nan 0.000 0.482 147 W N 1.017 122.360 121.300 0.072 0.000 2.215 147 W HA 0.177 4.880 4.660 0.072 0.000 0.342 147 W C 0.657 177.188 176.519 0.020 0.000 1.237 147 W CA -0.536 56.773 57.345 -0.059 0.000 1.283 147 W CB 0.262 29.693 29.460 -0.048 0.000 1.131 147 W HN -0.041 nan 8.180 nan 0.000 0.606 148 D N 1.628 122.123 120.400 0.159 0.000 2.801 148 D HA 0.358 5.041 4.640 0.072 0.000 0.232 148 D C -0.850 175.607 176.300 0.261 0.000 1.128 148 D CA 0.154 54.250 54.000 0.160 0.000 1.003 148 D CB -0.640 40.221 40.800 0.102 0.000 1.110 148 D HN 0.342 nan 8.370 nan 0.000 0.477 149 A N 0.767 123.682 122.820 0.159 0.000 2.651 149 A HA 0.587 4.950 4.320 0.072 0.000 0.290 149 A C 0.946 178.194 177.584 -0.560 0.000 1.185 149 A CA -0.319 51.656 52.037 -0.103 0.000 0.746 149 A CB 0.653 19.738 19.000 0.143 0.000 1.213 149 A HN 0.439 nan 8.150 nan 0.000 0.429 150 G N 1.134 109.439 108.800 -0.825 0.000 2.249 150 G HA2 -0.240 3.764 3.960 0.072 0.000 0.273 150 G HA3 -0.240 3.764 3.960 0.072 0.000 0.273 150 G C 0.117 174.855 174.900 -0.271 0.000 1.036 150 G CA 0.516 45.146 45.100 -0.784 0.000 0.824 150 G HN 1.687 nan 8.290 nan 0.000 0.504 151 F N 0.700 120.501 119.950 -0.248 0.000 2.608 151 F HA 0.383 4.953 4.527 0.072 0.000 0.380 151 F C 1.559 177.217 175.800 -0.237 0.000 1.083 151 F CA 1.464 59.350 58.000 -0.191 0.000 1.266 151 F CB 0.520 39.432 39.000 -0.146 0.000 1.076 151 F HN 1.056 nan 8.300 nan 0.000 0.574 152 G N 3.841 111.861 108.800 -1.300 0.000 2.205 152 G HA2 -0.298 3.706 3.960 0.072 0.000 0.261 152 G HA3 -0.298 3.706 3.960 0.072 0.000 0.261 152 G C 0.528 175.191 174.900 -0.395 0.000 0.980 152 G CA 0.304 44.761 45.100 -1.071 0.000 0.632 152 G HN 0.690 nan 8.290 nan 0.000 0.533 153 K N 0.557 120.806 120.400 -0.251 0.000 2.117 153 K HA 0.674 5.037 4.320 0.072 0.000 0.240 153 K C 1.102 177.678 176.600 -0.041 0.000 1.031 153 K CA -0.225 56.007 56.287 -0.092 0.000 0.909 153 K CB 0.549 33.030 32.500 -0.031 0.000 1.097 153 K HN 0.615 nan 8.250 nan 0.000 0.492 154 A N 0.111 122.932 122.820 0.001 0.000 2.587 154 A HA 0.303 4.666 4.320 0.072 0.000 0.235 154 A C 0.990 178.594 177.584 0.033 0.000 1.044 154 A CA 1.154 53.199 52.037 0.014 0.000 0.754 154 A CB -0.849 18.161 19.000 0.017 0.000 0.968 154 A HN 0.884 nan 8.150 nan 0.000 0.509 155 G N -0.124 108.690 108.800 0.023 0.000 2.159 155 G HA2 0.409 4.412 3.960 0.072 0.000 0.170 155 G HA3 0.409 4.412 3.960 0.072 0.000 0.170 155 G C 0.090 175.023 174.900 0.055 0.000 1.007 155 G CA 0.399 45.527 45.100 0.047 0.000 0.672 155 G HN 2.477 nan 8.290 nan 0.000 0.507 156 A N -1.050 121.796 122.820 0.042 0.000 2.610 156 A HA 0.933 5.297 4.320 0.072 0.000 0.291 156 A C -0.327 177.292 177.584 0.059 0.000 1.086 156 A CA 0.485 52.562 52.037 0.068 0.000 0.677 156 A CB 1.240 20.304 19.000 0.106 0.000 1.278 156 A HN 1.651 nan 8.150 nan 0.000 0.414 157 S N -0.485 115.215 115.700 0.000 0.000 2.549 157 S HA 0.543 5.056 4.470 0.072 0.000 0.297 157 S C 0.981 175.446 174.600 -0.226 0.000 1.115 157 S CA 0.264 58.434 58.200 -0.050 0.000 1.059 157 S CB 1.168 64.350 63.200 -0.031 0.000 1.046 157 S HN 1.739 nan 8.310 nan 0.000 0.506 158 S N 2.267 117.892 115.700 -0.126 0.000 2.556 158 S HA 0.178 4.691 4.470 0.072 0.000 0.216 158 S C 0.572 175.164 174.600 -0.015 0.000 0.970 158 S CA -0.255 57.874 58.200 -0.119 0.000 0.912 158 S CB -0.033 63.213 63.200 0.076 0.000 0.790 158 S HN 0.549 nan 8.310 nan 0.000 0.504 159 S N 2.536 118.186 115.700 -0.083 0.000 2.452 159 S HA 0.436 4.950 4.470 0.072 0.000 0.284 159 S C -1.866 172.399 174.600 -0.557 0.000 1.171 159 S CA -1.618 56.447 58.200 -0.226 0.000 1.064 159 S CB 1.021 64.136 63.200 -0.141 0.000 0.967 159 S HN 0.030 nan 8.310 nan 0.000 0.484 160 P HA -0.060 nan 4.420 nan 0.000 0.217 160 P C 0.914 177.873 177.300 -0.568 0.000 1.148 160 P CA 1.079 63.404 63.100 -1.291 0.000 0.828 160 P CB 0.015 31.276 31.700 -0.731 0.000 0.783 161 c N -1.877 116.531 118.600 -0.321 0.000 2.522 161 c HA 0.141 4.755 4.570 0.072 0.000 0.271 161 c C 1.578 175.595 174.090 -0.121 0.000 1.425 161 c CA -0.098 56.136 56.329 -0.158 0.000 1.751 161 c CB -1.641 40.804 42.510 -0.107 0.000 1.775 161 c HN 0.226 nan 8.230 nan 0.000 0.557 162 S N 0.875 116.496 115.700 -0.132 0.000 2.576 162 S HA 0.060 4.574 4.470 0.072 0.000 0.276 162 S C 1.217 175.772 174.600 -0.076 0.000 1.339 162 S CA -0.116 58.036 58.200 -0.080 0.000 1.039 162 S CB 0.517 63.685 63.200 -0.053 0.000 0.902 162 S HN 0.412 nan 8.310 nan 0.000 0.516 163 E N 1.868 122.007 120.200 -0.101 0.000 2.338 163 E HA -0.064 4.330 4.350 0.072 0.000 0.197 163 E C 1.347 177.883 176.600 -0.108 0.000 1.007 163 E CA 1.221 57.526 56.400 -0.158 0.000 0.849 163 E CB -0.190 29.416 29.700 -0.155 0.000 0.774 163 E HN 0.829 nan 8.360 nan 0.000 0.506 164 T N -2.151 112.378 114.554 -0.041 0.000 3.266 164 T HA 0.060 4.453 4.350 0.072 0.000 0.278 164 T C 0.178 174.898 174.700 0.034 0.000 1.010 164 T CA -0.695 61.408 62.100 0.004 0.000 0.909 164 T CB -0.660 68.213 68.868 0.010 0.000 1.122 164 T HN -0.079 nan 8.240 nan 0.000 0.536 165 Y N 4.416 124.644 120.300 -0.120 0.000 2.721 165 Y HA 0.136 4.729 4.550 0.071 0.000 0.329 165 Y C 1.325 177.161 175.900 -0.107 0.000 1.211 165 Y CA -0.758 57.230 58.100 -0.186 0.000 1.512 165 Y CB 0.406 38.769 38.460 -0.162 0.000 1.249 165 Y HN 0.517 nan 8.280 nan 0.000 0.549 166 H N 3.486 122.302 119.070 -0.423 0.000 2.548 166 H HA 0.429 5.027 4.556 0.072 0.000 0.268 166 H C 0.997 176.033 175.328 -0.486 0.000 0.975 166 H CA -0.233 55.581 56.048 -0.391 0.000 1.195 166 H CB -0.336 29.173 29.762 -0.422 0.000 1.397 166 H HN 0.889 nan 8.280 nan 0.000 0.572 167 G N 0.168 108.291 108.800 -1.130 0.000 2.661 167 G HA2 -0.267 3.736 3.960 0.072 0.000 0.685 167 G HA3 -0.267 3.736 3.960 0.072 0.000 0.685 167 G C 0.427 175.281 174.900 -0.078 0.000 1.298 167 G CA -0.182 44.502 45.100 -0.694 0.000 0.855 167 G HN 0.414 nan 8.290 nan 0.000 0.560 168 K N -0.821 119.550 120.400 -0.049 0.000 2.057 168 K HA 0.102 4.465 4.320 0.072 0.000 0.206 168 K C 0.829 177.561 176.600 0.219 0.000 1.050 168 K CA 2.079 58.426 56.287 0.099 0.000 0.935 168 K CB -0.155 32.336 32.500 -0.016 0.000 0.715 168 K HN 1.010 nan 8.250 nan 0.000 0.439 169 Y N -3.857 116.470 120.300 0.044 0.000 2.641 169 Y HA 0.529 5.122 4.550 0.072 0.000 0.333 169 Y C -1.100 174.296 175.900 -0.840 0.000 1.174 169 Y CA -1.675 56.233 58.100 -0.320 0.000 1.057 169 Y CB 0.503 38.836 38.460 -0.212 0.000 1.322 169 Y HN -0.083 nan 8.280 nan 0.000 0.457 170 A N 1.874 123.852 122.820 -1.402 0.000 2.584 170 A HA 0.188 4.551 4.320 0.072 0.000 0.239 170 A C 0.546 177.880 177.584 -0.417 0.000 1.043 170 A CA 0.854 52.237 52.037 -1.090 0.000 0.756 170 A CB -1.182 17.331 19.000 -0.811 0.000 0.963 170 A HN 1.101 nan 8.150 nan 0.000 0.511 171 N N 0.237 118.687 118.700 -0.416 0.000 2.741 171 N HA -0.269 4.514 4.740 0.072 0.000 0.251 171 N C 1.117 176.471 175.510 -0.260 0.000 1.112 171 N CA 0.734 53.568 53.050 -0.361 0.000 0.750 171 N CB -1.353 36.960 38.487 -0.290 0.000 1.119 171 N HN 0.988 nan 8.380 nan 0.000 0.561 172 S N -0.598 114.869 115.700 -0.388 0.000 2.402 172 S HA -0.108 4.405 4.470 0.072 0.000 0.229 172 S C 0.653 175.083 174.600 -0.283 0.000 1.021 172 S CA 0.718 58.598 58.200 -0.534 0.000 0.974 172 S CB 0.211 62.815 63.200 -0.993 0.000 0.800 172 S HN 0.198 nan 8.310 nan 0.000 0.484 173 E N 1.670 121.718 120.200 -0.252 0.000 2.257 173 E HA 0.188 4.582 4.350 0.072 0.000 0.278 173 E C 0.988 177.506 176.600 -0.136 0.000 1.049 173 E CA -0.117 56.187 56.400 -0.161 0.000 0.876 173 E CB 1.545 31.158 29.700 -0.146 0.000 1.035 173 E HN 0.123 nan 8.360 nan 0.000 0.419 174 V N 3.868 123.754 119.914 -0.047 0.000 2.469 174 V HA -0.305 3.859 4.120 0.072 0.000 0.251 174 V C 1.331 177.395 176.094 -0.050 0.000 1.064 174 V CA 2.074 64.355 62.300 -0.032 0.000 1.066 174 V CB -0.023 31.819 31.823 0.032 0.000 0.667 174 V HN 0.534 nan 8.190 nan 0.000 0.461 175 E N -0.325 119.855 120.200 -0.032 0.000 2.204 175 E HA -0.122 4.272 4.350 0.072 0.000 0.194 175 E C 1.979 178.523 176.600 -0.093 0.000 0.989 175 E CA 1.451 57.844 56.400 -0.011 0.000 0.824 175 E CB -0.205 29.523 29.700 0.047 0.000 0.756 175 E HN 0.576 nan 8.360 nan 0.000 0.477 176 V N 0.284 120.048 119.914 -0.251 0.000 2.426 176 V HA -0.098 4.065 4.120 0.072 0.000 0.242 176 V C 2.070 177.815 176.094 -0.582 0.000 1.036 176 V CA 1.137 63.087 62.300 -0.584 0.000 1.044 176 V CB -0.264 31.024 31.823 -0.891 0.000 0.688 176 V HN 0.084 nan 8.190 nan 0.000 0.462 177 K N 1.163 121.326 120.400 -0.395 0.000 2.103 177 K HA -0.132 4.231 4.320 0.072 0.000 0.207 177 K C 2.235 178.727 176.600 -0.179 0.000 1.048 177 K CA 1.866 57.979 56.287 -0.291 0.000 0.930 177 K CB -0.676 31.719 32.500 -0.174 0.000 0.716 177 K HN 0.401 nan 8.250 nan 0.000 0.444 178 S N 0.273 115.903 115.700 -0.117 0.000 2.382 178 S HA -0.073 4.440 4.470 0.072 0.000 0.228 178 S C 1.843 176.445 174.600 0.003 0.000 1.027 178 S CA 1.425 59.609 58.200 -0.026 0.000 0.991 178 S CB -0.287 62.911 63.200 -0.002 0.000 0.823 178 S HN 0.295 nan 8.310 nan 0.000 0.469 179 I N 0.674 121.203 120.570 -0.068 0.000 2.333 179 I HA -0.090 4.124 4.170 0.072 0.000 0.246 179 I C 2.168 178.224 176.117 -0.101 0.000 1.106 179 I CA 0.621 61.878 61.300 -0.071 0.000 1.411 179 I CB -0.497 37.494 38.000 -0.016 0.000 1.082 179 I HN 0.125 nan 8.210 nan 0.000 0.420 180 V N 1.267 121.028 119.914 -0.255 0.000 2.252 180 V HA -0.335 3.829 4.120 0.072 0.000 0.249 180 V C 2.137 178.247 176.094 0.027 0.000 1.056 180 V CA 2.223 64.366 62.300 -0.261 0.000 1.022 180 V CB -0.681 30.864 31.823 -0.462 0.000 0.641 180 V HN 0.411 nan 8.190 nan 0.000 0.445 181 D N -0.769 119.644 120.400 0.023 0.000 2.117 181 D HA -0.181 4.503 4.640 0.072 0.000 0.197 181 D C 1.883 178.274 176.300 0.152 0.000 0.987 181 D CA 1.320 55.373 54.000 0.089 0.000 0.829 181 D CB -0.385 40.461 40.800 0.077 0.000 0.961 181 D HN 0.442 nan 8.370 nan 0.000 0.460 182 F N 1.487 121.458 119.950 0.034 0.000 2.102 182 F HA -0.213 4.361 4.527 0.078 0.000 0.298 182 F C 2.257 178.128 175.800 0.119 0.000 1.105 182 F CA 1.049 59.096 58.000 0.078 0.000 1.239 182 F CB -0.355 38.684 39.000 0.065 0.000 0.991 182 F HN -0.213 nan 8.300 nan 0.000 0.474 183 V N 0.404 120.364 119.914 0.077 0.000 2.343 183 V HA -0.295 3.869 4.120 0.072 0.000 0.247 183 V C 2.380 178.573 176.094 0.164 0.000 1.051 183 V CA 2.134 64.456 62.300 0.037 0.000 1.036 183 V CB -0.674 31.146 31.823 -0.005 0.000 0.654 183 V HN 0.266 nan 8.190 nan 0.000 0.451 184 K N -0.302 120.206 120.400 0.180 0.000 2.057 184 K HA -0.168 4.196 4.320 0.072 0.000 0.206 184 K C 1.941 178.593 176.600 0.087 0.000 1.050 184 K CA 1.621 57.998 56.287 0.150 0.000 0.935 184 K CB -0.260 32.340 32.500 0.167 0.000 0.715 184 K HN 0.427 nan 8.250 nan 0.000 0.439 185 D N -0.244 120.186 120.400 0.049 0.000 2.117 185 D HA -0.176 4.507 4.640 0.072 0.000 0.197 185 D C 1.835 178.118 176.300 -0.027 0.000 0.987 185 D CA 1.034 55.037 54.000 0.004 0.000 0.829 185 D CB -0.247 40.550 40.800 -0.006 0.000 0.961 185 D HN 0.270 nan 8.370 nan 0.000 0.460 186 H N 0.365 119.332 119.070 -0.172 0.000 2.293 186 H HA -0.116 4.483 4.556 0.072 0.000 0.300 186 H C 1.531 176.812 175.328 -0.078 0.000 1.082 186 H CA 2.280 58.212 56.048 -0.193 0.000 1.308 186 H CB -0.159 29.438 29.762 -0.276 0.000 1.375 186 H HN 0.264 nan 8.280 nan 0.000 0.495 187 G N 0.685 109.622 108.800 0.228 0.000 2.189 187 G HA2 -0.330 3.673 3.960 0.072 0.000 0.267 187 G HA3 -0.330 3.673 3.960 0.072 0.000 0.267 187 G C 0.585 175.592 174.900 0.179 0.000 0.975 187 G CA 0.856 46.049 45.100 0.155 0.000 0.644 187 G HN 0.572 nan 8.290 nan 0.000 0.537 188 N N -0.515 118.393 118.700 0.347 0.000 2.553 188 N HA 0.418 5.201 4.740 0.072 0.000 0.298 188 N C -0.583 175.012 175.510 0.140 0.000 1.596 188 N CA -0.565 52.603 53.050 0.196 0.000 0.910 188 N CB -0.003 38.525 38.487 0.068 0.000 1.336 188 N HN 0.142 nan 8.380 nan 0.000 0.497 189 F N 0.673 120.722 119.950 0.165 0.000 2.410 189 F HA 0.358 4.928 4.527 0.071 0.000 0.348 189 F C 1.569 177.469 175.800 0.166 0.000 1.106 189 F CA -0.333 57.744 58.000 0.127 0.000 1.163 189 F CB 1.478 40.538 39.000 0.101 0.000 1.129 189 F HN -0.111 nan 8.300 nan 0.000 0.516 190 K N 2.154 122.786 120.400 0.386 0.000 2.370 190 K HA 0.414 4.777 4.320 0.072 0.000 0.194 190 K C -0.007 176.870 176.600 0.463 0.000 1.070 190 K CA 0.287 56.784 56.287 0.351 0.000 0.998 190 K CB 0.594 33.276 32.500 0.303 0.000 0.911 190 K HN 0.500 nan 8.250 nan 0.000 0.533 191 A N 0.792 123.925 122.820 0.523 0.000 2.475 191 A HA 0.707 5.070 4.320 0.072 0.000 0.301 191 A C -1.776 176.183 177.584 0.625 0.000 1.059 191 A CA -0.574 51.805 52.037 0.570 0.000 0.710 191 A CB 1.220 20.527 19.000 0.512 0.000 1.288 191 A HN 0.090 nan 8.150 nan 0.000 0.408 192 F N 2.362 122.571 119.950 0.430 0.000 2.579 192 F HA 0.673 5.243 4.527 0.072 0.000 0.325 192 F C -1.464 174.617 175.800 0.469 0.000 1.162 192 F CA -0.763 57.500 58.000 0.437 0.000 0.946 192 F CB 1.308 40.457 39.000 0.248 0.000 1.211 192 F HN 0.468 nan 8.300 nan 0.000 0.447 193 L N 5.024 126.532 121.223 0.475 0.000 2.362 193 L HA 0.622 5.006 4.340 0.072 0.000 0.275 193 L C -0.531 176.583 176.870 0.406 0.000 0.998 193 L CA -0.744 54.410 54.840 0.524 0.000 0.820 193 L CB 2.094 44.446 42.059 0.488 0.000 1.270 193 L HN 0.448 nan 8.230 nan 0.000 0.415 194 S N 3.936 119.946 115.700 0.516 0.000 2.478 194 S HA 0.624 5.137 4.470 0.072 0.000 0.312 194 S C -0.378 174.538 174.600 0.525 0.000 1.094 194 S CA -0.571 57.911 58.200 0.471 0.000 1.081 194 S CB 1.594 65.122 63.200 0.548 0.000 1.007 194 S HN 0.275 nan 8.310 nan 0.000 0.475 195 I N 4.205 124.982 120.570 0.346 0.000 2.336 195 I HA 0.459 4.673 4.170 0.072 0.000 0.292 195 I C 0.556 176.800 176.117 0.213 0.000 0.991 195 I CA -0.213 61.278 61.300 0.318 0.000 1.227 195 I CB 0.336 38.404 38.000 0.113 0.000 1.366 195 I HN 0.673 nan 8.210 nan 0.000 0.466 196 H N 3.182 122.409 119.070 0.263 0.000 2.960 196 H HA 0.714 5.314 4.556 0.074 0.000 0.303 196 H C -0.533 174.967 175.328 0.287 0.000 1.412 196 H CA -0.727 55.479 56.048 0.264 0.000 1.227 196 H CB 2.537 32.452 29.762 0.254 0.000 1.912 196 H HN 0.613 nan 8.280 nan 0.000 0.583 197 S N -0.091 115.892 115.700 0.472 0.000 2.552 197 S HA 0.464 4.977 4.470 0.072 0.000 0.272 197 S C -1.660 173.204 174.600 0.441 0.000 1.150 197 S CA -0.898 57.548 58.200 0.410 0.000 0.849 197 S CB 1.614 65.064 63.200 0.417 0.000 1.113 197 S HN 0.654 nan 8.310 nan 0.000 0.458 198 Y N -0.367 120.006 120.300 0.123 0.000 2.693 198 Y HA 0.905 5.498 4.550 0.071 0.000 0.331 198 Y C 0.803 176.679 175.900 -0.039 0.000 1.092 198 Y CA -0.475 57.630 58.100 0.010 0.000 1.131 198 Y CB 1.120 39.508 38.460 -0.121 0.000 1.318 198 Y HN 1.621 nan 8.280 nan 0.000 0.510 199 S N -2.354 113.346 115.700 0.001 0.000 3.765 199 S HA -0.180 4.333 4.470 0.072 0.000 0.144 199 S C -0.377 174.117 174.600 -0.176 0.000 1.018 199 S CA -0.020 58.112 58.200 -0.113 0.000 0.953 199 S CB -2.027 61.020 63.200 -0.255 0.000 0.856 199 S HN 0.983 nan 8.310 nan 0.000 0.721 200 Q N 1.090 120.726 119.800 -0.273 0.000 2.448 200 Q HA -0.105 4.278 4.340 0.072 0.000 0.357 200 Q C -0.837 174.692 176.000 -0.785 0.000 1.443 200 Q CA 1.326 56.611 55.803 -0.864 0.000 0.996 200 Q CB -1.588 26.694 28.738 -0.761 0.000 1.180 200 Q HN 0.797 nan 8.270 nan 0.000 0.338 201 L N 0.786 121.807 121.223 -0.337 0.000 2.393 201 L HA 0.748 5.132 4.340 0.072 0.000 0.260 201 L C -0.967 176.023 176.870 0.200 0.000 1.002 201 L CA -1.270 53.567 54.840 -0.005 0.000 0.818 201 L CB 1.571 43.592 42.059 -0.063 0.000 1.369 201 L HN 0.187 nan 8.230 nan 0.000 0.412 202 L N 3.104 124.420 121.223 0.154 0.000 2.372 202 L HA 0.663 5.047 4.340 0.072 0.000 0.274 202 L C -1.344 175.543 176.870 0.029 0.000 0.988 202 L CA -0.074 54.738 54.840 -0.047 0.000 0.833 202 L CB 1.344 43.299 42.059 -0.173 0.000 1.236 202 L HN 0.401 nan 8.230 nan 0.000 0.410 203 L N 5.377 126.613 121.223 0.020 0.000 2.341 203 L HA 0.673 5.056 4.340 0.072 0.000 0.267 203 L C -1.006 175.911 176.870 0.078 0.000 1.009 203 L CA -0.899 53.915 54.840 -0.044 0.000 0.819 203 L CB 1.811 43.803 42.059 -0.111 0.000 1.323 203 L HN 0.623 nan 8.230 nan 0.000 0.425 204 Y N -0.184 120.106 120.300 -0.017 0.000 2.633 204 Y HA 0.802 5.395 4.550 0.072 0.000 0.339 204 Y C -2.886 172.853 175.900 -0.268 0.000 1.045 204 Y CA -3.743 54.226 58.100 -0.218 0.000 1.098 204 Y CB 0.083 38.356 38.460 -0.311 0.000 1.296 204 Y HN 0.271 nan 8.280 nan 0.000 0.494 205 P HA 0.052 nan 4.420 nan 0.000 0.269 205 P C -1.289 175.812 177.300 -0.333 0.000 1.217 205 P CA 0.578 63.450 63.100 -0.380 0.000 0.783 205 P CB 0.309 31.480 31.700 -0.883 0.000 0.898 206 Y N -0.690 119.498 120.300 -0.187 0.000 2.631 206 Y HA 0.581 5.174 4.550 0.072 0.000 0.328 206 Y C 1.698 177.498 175.900 -0.166 0.000 1.118 206 Y CA -0.039 57.935 58.100 -0.210 0.000 1.206 206 Y CB 0.958 39.197 38.460 -0.369 0.000 1.337 206 Y HN 0.420 nan 8.280 nan 0.000 0.515 207 G N -1.137 107.728 108.800 0.109 0.000 2.728 207 G HA2 -0.093 3.910 3.960 0.072 0.000 0.203 207 G HA3 -0.093 3.910 3.960 0.072 0.000 0.203 207 G C 0.775 175.733 174.900 0.095 0.000 1.073 207 G CA 0.222 45.366 45.100 0.073 0.000 0.778 207 G HN 0.707 nan 8.290 nan 0.000 0.553 208 Y N 0.432 120.760 120.300 0.047 0.000 2.500 208 Y HA 0.490 5.084 4.550 0.072 0.000 0.270 208 Y C 0.588 176.463 175.900 -0.041 0.000 1.134 208 Y CA 0.249 58.349 58.100 -0.001 0.000 1.293 208 Y CB 0.019 38.469 38.460 -0.016 0.000 1.063 208 Y HN 0.004 nan 8.280 nan 0.000 0.534 209 T N 0.065 114.275 114.554 -0.573 0.000 2.909 209 T HA 0.286 4.679 4.350 0.072 0.000 0.299 209 T C 0.811 175.379 174.700 -0.219 0.000 1.073 209 T CA -0.002 61.846 62.100 -0.421 0.000 0.999 209 T CB 1.519 69.957 68.868 -0.718 0.000 1.098 209 T HN 0.293 nan 8.240 nan 0.000 0.477 210 T N 0.892 115.379 114.554 -0.112 0.000 3.085 210 T HA 0.085 4.478 4.350 0.072 0.000 0.263 210 T C 0.908 175.589 174.700 -0.033 0.000 1.127 210 T CA 0.258 62.326 62.100 -0.053 0.000 1.103 210 T CB -0.201 68.649 68.868 -0.030 0.000 0.921 210 T HN 0.682 nan 8.240 nan 0.000 0.510 211 Q N 1.752 121.521 119.800 -0.051 0.000 2.315 211 Q HA 0.136 4.519 4.340 0.072 0.000 0.289 211 Q C -0.810 175.239 176.000 0.080 0.000 1.044 211 Q CA -0.001 55.806 55.803 0.006 0.000 0.920 211 Q CB 0.393 29.122 28.738 -0.015 0.000 1.214 211 Q HN 0.304 nan 8.270 nan 0.000 0.392 212 S N 4.027 119.759 115.700 0.053 0.000 2.562 212 S HA 0.330 4.844 4.470 0.072 0.000 0.275 212 S C 0.229 174.836 174.600 0.012 0.000 1.281 212 S CA -0.751 57.465 58.200 0.027 0.000 1.045 212 S CB 0.386 63.593 63.200 0.012 0.000 0.962 212 S HN 0.601 nan 8.310 nan 0.000 0.503 213 I N 0.611 121.108 120.570 -0.121 0.000 2.638 213 I HA 0.322 4.536 4.170 0.072 0.000 0.286 213 I C -2.054 174.016 176.117 -0.077 0.000 1.088 213 I CA -1.981 59.199 61.300 -0.201 0.000 1.397 213 I CB 0.163 37.764 38.000 -0.664 0.000 1.414 213 I HN 0.348 nan 8.210 nan 0.000 0.566 214 P HA -0.116 nan 4.420 nan 0.000 0.219 214 P C 0.350 177.644 177.300 -0.010 0.000 1.146 214 P CA 1.283 64.397 63.100 0.023 0.000 0.808 214 P CB 0.046 31.779 31.700 0.055 0.000 0.779 215 D N -1.159 119.226 120.400 -0.024 0.000 2.358 215 D HA 0.005 4.689 4.640 0.072 0.000 0.224 215 D C 1.529 177.729 176.300 -0.166 0.000 1.123 215 D CA 0.013 53.972 54.000 -0.068 0.000 0.833 215 D CB 0.089 40.865 40.800 -0.040 0.000 0.946 215 D HN 0.250 nan 8.370 nan 0.000 0.505 216 K N 0.995 121.285 120.400 -0.183 0.000 2.034 216 K HA -0.183 4.180 4.320 0.072 0.000 0.214 216 K C 1.652 178.128 176.600 -0.207 0.000 1.051 216 K CA 1.491 57.629 56.287 -0.247 0.000 0.931 216 K CB 0.078 32.508 32.500 -0.117 0.000 0.715 216 K HN -0.097 nan 8.250 nan 0.000 0.446 217 T N 0.909 115.405 114.554 -0.098 0.000 2.635 217 T HA -0.214 4.179 4.350 0.072 0.000 0.267 217 T C 1.699 176.364 174.700 -0.058 0.000 1.040 217 T CA 1.869 63.938 62.100 -0.053 0.000 1.156 217 T CB -0.251 68.607 68.868 -0.017 0.000 0.863 217 T HN 0.443 nan 8.240 nan 0.000 0.430 218 E N 0.412 120.583 120.200 -0.049 0.000 2.047 218 E HA -0.082 4.311 4.350 0.072 0.000 0.191 218 E C 2.256 178.828 176.600 -0.047 0.000 0.987 218 E CA 0.834 57.231 56.400 -0.005 0.000 0.799 218 E CB -0.153 29.592 29.700 0.075 0.000 0.752 218 E HN 0.427 nan 8.360 nan 0.000 0.449 219 L N 1.186 122.334 121.223 -0.126 0.000 2.131 219 L HA -0.171 4.213 4.340 0.072 0.000 0.210 219 L C 2.621 179.396 176.870 -0.159 0.000 1.092 219 L CA 0.834 55.606 54.840 -0.113 0.000 0.759 219 L CB -0.764 41.027 42.059 -0.447 0.000 0.903 219 L HN 0.302 nan 8.230 nan 0.000 0.435 220 N N 0.399 118.930 118.700 -0.281 0.000 2.120 220 N HA -0.249 4.534 4.740 0.072 0.000 0.188 220 N C 1.960 177.477 175.510 0.012 0.000 1.024 220 N CA 1.426 54.462 53.050 -0.022 0.000 0.852 220 N CB 0.179 38.699 38.487 0.056 0.000 1.003 220 N HN 0.281 nan 8.380 nan 0.000 0.424 221 Q N 0.689 120.462 119.800 -0.046 0.000 2.172 221 Q HA 0.036 4.420 4.340 0.072 0.000 0.200 221 Q C 1.947 177.848 176.000 -0.166 0.000 0.964 221 Q CA 0.903 56.659 55.803 -0.078 0.000 0.855 221 Q CB -0.176 28.534 28.738 -0.046 0.000 0.918 221 Q HN 0.140 nan 8.270 nan 0.000 0.444 222 V N 0.610 120.408 119.914 -0.192 0.000 2.358 222 V HA -0.231 3.933 4.120 0.072 0.000 0.246 222 V C 2.243 178.144 176.094 -0.322 0.000 1.047 222 V CA 1.731 63.853 62.300 -0.298 0.000 1.035 222 V CB -1.135 30.522 31.823 -0.276 0.000 0.658 222 V HN 0.506 nan 8.190 nan 0.000 0.452 223 A N -0.247 122.422 122.820 -0.252 0.000 1.902 223 A HA -0.264 4.099 4.320 0.072 0.000 0.217 223 A C 2.336 179.551 177.584 -0.614 0.000 1.181 223 A CA 2.172 53.998 52.037 -0.351 0.000 0.623 223 A CB -0.479 18.535 19.000 0.023 0.000 0.818 223 A HN 0.533 nan 8.150 nan 0.000 0.443 224 K N -0.164 119.800 120.400 -0.726 0.000 2.057 224 K HA -0.119 4.244 4.320 0.072 0.000 0.207 224 K C 2.155 178.520 176.600 -0.393 0.000 1.049 224 K CA 1.680 57.488 56.287 -0.798 0.000 0.931 224 K CB -0.200 32.049 32.500 -0.418 0.000 0.714 224 K HN 0.416 nan 8.250 nan 0.000 0.440 225 S N 0.563 116.092 115.700 -0.285 0.000 2.383 225 S HA -0.112 4.402 4.470 0.072 0.000 0.227 225 S C 2.011 176.487 174.600 -0.207 0.000 1.026 225 S CA 1.083 59.163 58.200 -0.199 0.000 0.981 225 S CB -0.229 62.871 63.200 -0.166 0.000 0.818 225 S HN 0.526 nan 8.310 nan 0.000 0.472 226 A N 1.589 124.252 122.820 -0.262 0.000 1.877 226 A HA -0.079 4.284 4.320 0.072 0.000 0.216 226 A C 2.457 179.916 177.584 -0.207 0.000 1.186 226 A CA 1.813 53.710 52.037 -0.232 0.000 0.620 226 A CB -1.081 17.749 19.000 -0.284 0.000 0.822 226 A HN 0.557 nan 8.150 nan 0.000 0.443 227 V N -2.105 117.664 119.914 -0.242 0.000 2.515 227 V HA -0.188 3.975 4.120 0.072 0.000 0.250 227 V C 1.839 177.872 176.094 -0.103 0.000 1.058 227 V CA 2.222 64.415 62.300 -0.177 0.000 1.064 227 V CB -0.952 30.825 31.823 -0.077 0.000 0.675 227 V HN 0.598 nan 8.190 nan 0.000 0.461 228 E N 1.366 121.502 120.200 -0.107 0.000 2.072 228 E HA -0.080 4.314 4.350 0.072 0.000 0.191 228 E C 2.429 178.989 176.600 -0.068 0.000 0.985 228 E CA 1.333 57.696 56.400 -0.062 0.000 0.801 228 E CB -0.367 29.294 29.700 -0.064 0.000 0.750 228 E HN 0.720 nan 8.360 nan 0.000 0.452 229 A N 1.581 124.342 122.820 -0.098 0.000 1.902 229 A HA -0.150 4.213 4.320 0.072 0.000 0.217 229 A C 2.195 179.725 177.584 -0.091 0.000 1.181 229 A CA 0.943 52.920 52.037 -0.099 0.000 0.623 229 A CB -0.634 18.289 19.000 -0.128 0.000 0.818 229 A HN 0.271 nan 8.150 nan 0.000 0.443 230 L N -0.483 120.678 121.223 -0.103 0.000 2.046 230 L HA -0.153 4.231 4.340 0.072 0.000 0.208 230 L C 2.465 179.316 176.870 -0.032 0.000 1.077 230 L CA 2.237 57.023 54.840 -0.089 0.000 0.747 230 L CB -0.251 41.692 42.059 -0.194 0.000 0.896 230 L HN 0.467 nan 8.230 nan 0.000 0.432 231 K N -0.324 120.067 120.400 -0.014 0.000 2.217 231 K HA -0.149 4.214 4.320 0.072 0.000 0.202 231 K C 2.121 178.728 176.600 0.011 0.000 1.051 231 K CA 1.265 57.577 56.287 0.041 0.000 0.952 231 K CB -0.061 32.475 32.500 0.060 0.000 0.736 231 K HN 0.547 nan 8.250 nan 0.000 0.453 232 S N 0.586 116.269 115.700 -0.028 0.000 2.440 232 S HA -0.159 4.354 4.470 0.072 0.000 0.238 232 S C 1.839 176.381 174.600 -0.097 0.000 1.010 232 S CA 0.778 58.949 58.200 -0.049 0.000 0.972 232 S CB -0.212 62.954 63.200 -0.057 0.000 0.774 232 S HN 0.274 nan 8.310 nan 0.000 0.501 233 L N -0.265 120.867 121.223 -0.152 0.000 2.034 233 L HA 0.278 4.661 4.340 0.072 0.000 0.203 233 L C 1.457 178.018 176.870 -0.514 0.000 1.074 233 L CA 1.654 56.265 54.840 -0.382 0.000 0.748 233 L CB -0.442 41.333 42.059 -0.475 0.000 0.905 233 L HN 0.359 nan 8.230 nan 0.000 0.439 234 Y N -1.280 119.040 120.300 0.034 0.000 2.527 234 Y HA 0.477 5.070 4.550 0.072 0.000 0.247 234 Y C 1.472 177.399 175.900 0.046 0.000 1.138 234 Y CA -0.091 58.031 58.100 0.037 0.000 1.228 234 Y CB 0.287 38.770 38.460 0.037 0.000 1.252 234 Y HN 0.178 nan 8.280 nan 0.000 0.531 235 G N 0.642 109.530 108.800 0.147 0.000 2.136 235 G HA2 -0.278 3.725 3.960 0.072 0.000 0.242 235 G HA3 -0.278 3.725 3.960 0.072 0.000 0.242 235 G C 0.125 175.113 174.900 0.147 0.000 0.989 235 G CA 0.326 45.498 45.100 0.121 0.000 0.682 235 G HN 0.222 nan 8.290 nan 0.000 0.522 236 T N 1.694 116.364 114.554 0.194 0.000 2.853 236 T HA 0.448 4.841 4.350 0.072 0.000 0.298 236 T C 0.676 175.532 174.700 0.261 0.000 0.978 236 T CA 0.711 62.947 62.100 0.227 0.000 1.152 236 T CB 1.153 70.200 68.868 0.298 0.000 0.914 236 T HN 0.297 nan 8.240 nan 0.000 0.539 237 S N 3.057 118.884 115.700 0.213 0.000 2.452 237 S HA 0.426 4.939 4.470 0.072 0.000 0.284 237 S C -0.802 173.944 174.600 0.243 0.000 1.171 237 S CA -0.582 57.743 58.200 0.209 0.000 1.064 237 S CB 0.142 63.412 63.200 0.117 0.000 0.967 237 S HN 0.517 nan 8.310 nan 0.000 0.484 238 Y N 1.834 122.189 120.300 0.093 0.000 2.446 238 Y HA 0.480 5.073 4.550 0.071 0.000 0.338 238 Y C 0.532 176.505 175.900 0.122 0.000 1.055 238 Y CA -0.828 57.333 58.100 0.101 0.000 1.101 238 Y CB 1.340 39.863 38.460 0.106 0.000 1.221 238 Y HN 0.462 nan 8.280 nan 0.000 0.460 239 K N 2.057 122.575 120.400 0.196 0.000 2.221 239 K HA 0.568 4.931 4.320 0.072 0.000 0.243 239 K C -1.709 175.014 176.600 0.204 0.000 0.968 239 K CA -0.897 55.462 56.287 0.120 0.000 0.846 239 K CB 2.077 34.560 32.500 -0.029 0.000 1.141 239 K HN 0.592 nan 8.250 nan 0.000 0.434 240 Y N -2.449 117.857 120.300 0.010 0.000 2.597 240 Y HA 0.795 5.388 4.550 0.072 0.000 0.340 240 Y C -0.266 175.591 175.900 -0.072 0.000 1.097 240 Y CA -1.024 57.068 58.100 -0.013 0.000 1.037 240 Y CB 1.763 40.252 38.460 0.050 0.000 1.305 240 Y HN 0.735 nan 8.280 nan 0.000 0.463 241 G N 0.283 109.011 108.800 -0.121 0.000 2.341 241 G HA2 0.436 4.439 3.960 0.072 0.000 0.293 241 G HA3 0.436 4.439 3.960 0.072 0.000 0.293 241 G C -1.293 173.018 174.900 -0.982 0.000 1.298 241 G CA -0.583 44.251 45.100 -0.444 0.000 0.868 241 G HN 1.318 nan 8.290 nan 0.000 0.540 242 S N -0.817 114.316 115.700 -0.946 0.000 2.584 242 S HA 0.437 4.951 4.470 0.072 0.000 0.270 242 S C 1.680 176.046 174.600 -0.390 0.000 1.346 242 S CA 0.069 57.830 58.200 -0.732 0.000 1.018 242 S CB 0.916 63.926 63.200 -0.316 0.000 0.899 242 S HN 0.676 nan 8.310 nan 0.000 0.542 243 I N 1.150 121.556 120.570 -0.273 0.000 2.127 243 I HA -0.174 4.039 4.170 0.072 0.000 0.241 243 I C 2.416 178.441 176.117 -0.155 0.000 1.075 243 I CA 1.600 62.787 61.300 -0.189 0.000 1.334 243 I CB -0.372 37.561 38.000 -0.111 0.000 1.040 243 I HN 0.716 nan 8.210 nan 0.000 0.405 244 I N 0.698 121.209 120.570 -0.098 0.000 2.361 244 I HA -0.295 3.918 4.170 0.072 0.000 0.251 244 I C 2.547 178.626 176.117 -0.063 0.000 1.133 244 I CA 1.949 63.219 61.300 -0.050 0.000 1.413 244 I CB -0.039 37.947 38.000 -0.024 0.000 1.073 244 I HN 0.413 nan 8.210 nan 0.000 0.424 245 T N -4.166 110.328 114.554 -0.099 0.000 3.067 245 T HA 0.024 4.418 4.350 0.072 0.000 0.257 245 T C 1.483 176.113 174.700 -0.116 0.000 1.105 245 T CA 1.071 63.116 62.100 -0.092 0.000 1.104 245 T CB -0.188 68.625 68.868 -0.092 0.000 0.925 245 T HN 0.217 nan 8.240 nan 0.000 0.498 246 T N 0.974 115.432 114.554 -0.160 0.000 3.039 246 T HA 0.434 4.827 4.350 0.072 0.000 0.250 246 T C 1.508 176.097 174.700 -0.185 0.000 1.052 246 T CA 0.266 62.263 62.100 -0.172 0.000 1.125 246 T CB 0.087 68.833 68.868 -0.203 0.000 0.908 246 T HN 0.352 nan 8.240 nan 0.000 0.473 247 I N -1.021 119.403 120.570 -0.242 0.000 4.398 247 I HA 0.335 4.549 4.170 0.072 0.000 0.240 247 I C -0.281 175.652 176.117 -0.306 0.000 1.053 247 I CA -0.430 60.626 61.300 -0.407 0.000 1.750 247 I CB 0.729 38.331 38.000 -0.664 0.000 1.561 247 I HN 0.196 nan 8.210 nan 0.000 0.454 248 Y N -0.725 119.549 120.300 -0.043 0.000 2.891 248 Y HA 0.315 4.907 4.550 0.071 0.000 0.361 248 Y C -0.703 175.186 175.900 -0.018 0.000 1.255 248 Y CA -1.779 56.303 58.100 -0.030 0.000 1.103 248 Y CB -0.068 38.378 38.460 -0.023 0.000 1.454 248 Y HN 0.107 nan 8.280 nan 0.000 0.449 249 Q N 1.584 121.561 119.800 0.294 0.000 2.311 249 Q HA 0.611 4.994 4.340 0.072 0.000 0.272 249 Q C -1.014 175.142 176.000 0.259 0.000 1.012 249 Q CA 0.382 56.299 55.803 0.191 0.000 0.891 249 Q CB 0.595 29.396 28.738 0.105 0.000 1.201 249 Q HN 0.998 nan 8.270 nan 0.000 0.391 250 A N 3.267 126.210 122.820 0.206 0.000 2.437 250 A HA 0.532 4.895 4.320 0.072 0.000 0.293 250 A C -0.897 176.800 177.584 0.189 0.000 1.038 250 A CA -0.572 51.588 52.037 0.205 0.000 0.708 250 A CB 1.531 20.662 19.000 0.218 0.000 1.251 250 A HN 0.801 nan 8.150 nan 0.000 0.409 251 S N 0.982 116.775 115.700 0.154 0.000 2.690 251 S HA 0.740 5.253 4.470 0.072 0.000 0.291 251 S C 0.933 175.608 174.600 0.126 0.000 1.138 251 S CA 0.115 58.396 58.200 0.136 0.000 1.013 251 S CB 1.399 64.617 63.200 0.030 0.000 1.053 251 S HN 2.622 nan 8.310 nan 0.000 0.539 252 G N 0.120 108.995 108.800 0.126 0.000 2.160 252 G HA2 -0.070 3.933 3.960 0.072 0.000 0.251 252 G HA3 -0.070 3.933 3.960 0.072 0.000 0.251 252 G C 0.475 175.566 174.900 0.318 0.000 1.008 252 G CA -0.108 45.144 45.100 0.253 0.000 0.724 252 G HN 1.342 nan 8.290 nan 0.000 0.514 253 G N -0.297 108.623 108.800 0.199 0.000 2.503 253 G HA2 0.577 4.580 3.960 0.072 0.000 0.257 253 G HA3 0.577 4.580 3.960 0.072 0.000 0.257 253 G C 1.238 176.000 174.900 -0.231 0.000 1.214 253 G CA 0.819 45.947 45.100 0.046 0.000 0.839 253 G HN 1.294 nan 8.290 nan 0.000 0.559 254 S N 1.386 116.666 115.700 -0.699 0.000 2.368 254 S HA -0.195 4.318 4.470 0.072 0.000 0.224 254 S C 2.295 176.537 174.600 -0.597 0.000 1.029 254 S CA 1.443 58.881 58.200 -1.270 0.000 0.988 254 S CB -0.525 61.929 63.200 -1.245 0.000 0.838 254 S HN 0.848 nan 8.310 nan 0.000 0.462 255 I N -0.511 119.906 120.570 -0.255 0.000 2.676 255 I HA 0.036 4.249 4.170 0.072 0.000 0.259 255 I C 1.329 177.412 176.117 -0.057 0.000 1.194 255 I CA 1.330 62.534 61.300 -0.160 0.000 1.473 255 I CB -0.452 37.553 38.000 0.010 0.000 1.096 255 I HN -0.016 nan 8.210 nan 0.000 0.443 256 D N 0.926 121.368 120.400 0.069 0.000 2.149 256 D HA -0.162 4.521 4.640 0.072 0.000 0.201 256 D C 1.602 178.078 176.300 0.293 0.000 0.972 256 D CA 1.273 55.463 54.000 0.318 0.000 0.835 256 D CB -0.285 40.810 40.800 0.492 0.000 0.966 256 D HN 0.654 nan 8.370 nan 0.000 0.476 257 W N 1.955 123.248 121.300 -0.012 0.000 2.378 257 W HA -0.197 4.508 4.660 0.074 0.000 0.313 257 W C 2.567 179.014 176.519 -0.121 0.000 1.197 257 W CA 2.606 59.941 57.345 -0.017 0.000 1.304 257 W CB -0.517 28.966 29.460 0.038 0.000 1.148 257 W HN -0.006 nan 8.180 nan 0.000 0.494 258 S N -0.849 114.598 115.700 -0.423 0.000 2.383 258 S HA -0.344 4.169 4.470 0.072 0.000 0.229 258 S C 1.888 176.206 174.600 -0.471 0.000 1.030 258 S CA 1.421 59.163 58.200 -0.763 0.000 1.002 258 S CB -1.544 61.015 63.200 -1.069 0.000 0.829 258 S HN 0.494 nan 8.310 nan 0.000 0.467 259 Y N 3.167 123.259 120.300 -0.347 0.000 2.200 259 Y HA 0.012 4.605 4.550 0.072 0.000 0.290 259 Y C 1.993 177.766 175.900 -0.211 0.000 1.137 259 Y CA 1.674 59.622 58.100 -0.254 0.000 1.163 259 Y CB -0.523 37.790 38.460 -0.245 0.000 0.988 259 Y HN 0.226 nan 8.280 nan 0.000 0.518 260 N N -0.039 118.598 118.700 -0.105 0.000 2.512 260 N HA -0.110 4.673 4.740 0.072 0.000 0.183 260 N C 1.030 176.345 175.510 -0.325 0.000 1.073 260 N CA 0.746 53.720 53.050 -0.128 0.000 0.911 260 N CB -0.113 38.390 38.487 0.026 0.000 0.964 260 N HN 0.490 nan 8.380 nan 0.000 0.447 261 Q N -0.741 118.749 119.800 -0.518 0.000 2.360 261 Q HA 0.209 4.593 4.340 0.072 0.000 0.202 261 Q C 1.064 176.851 176.000 -0.354 0.000 0.915 261 Q CA 0.233 55.730 55.803 -0.510 0.000 0.943 261 Q CB 0.363 28.610 28.738 -0.817 0.000 1.064 261 Q HN 0.407 nan 8.270 nan 0.000 0.511 262 G N 0.969 109.535 108.800 -0.390 0.000 2.179 262 G HA2 -0.228 3.775 3.960 0.072 0.000 0.220 262 G HA3 -0.228 3.775 3.960 0.072 0.000 0.220 262 G C 0.220 174.941 174.900 -0.298 0.000 0.990 262 G CA -0.254 44.642 45.100 -0.341 0.000 0.646 262 G HN 0.340 nan 8.290 nan 0.000 0.517 263 I N 1.913 122.319 120.570 -0.274 0.000 2.293 263 I HA 0.154 4.367 4.170 0.072 0.000 0.299 263 I C 1.706 177.734 176.117 -0.149 0.000 1.153 263 I CA 0.074 61.310 61.300 -0.107 0.000 1.302 263 I CB 0.930 38.932 38.000 0.004 0.000 1.460 263 I HN 0.195 nan 8.210 nan 0.000 0.552 264 K N 4.973 125.232 120.400 -0.235 0.000 2.044 264 K HA -0.190 4.173 4.320 0.072 0.000 0.210 264 K C 0.174 176.607 176.600 -0.278 0.000 1.049 264 K CA 1.688 57.769 56.287 -0.344 0.000 0.927 264 K CB 0.027 32.178 32.500 -0.582 0.000 0.713 264 K HN 0.427 nan 8.250 nan 0.000 0.443 265 Y N 1.358 121.747 120.300 0.148 0.000 2.667 265 Y HA 0.184 4.777 4.550 0.072 0.000 0.340 265 Y C -0.517 175.487 175.900 0.173 0.000 1.303 265 Y CA -0.406 57.809 58.100 0.191 0.000 1.769 265 Y CB 0.372 39.060 38.460 0.381 0.000 1.804 265 Y HN -0.130 nan 8.280 nan 0.000 0.451 266 S N 3.200 118.873 115.700 -0.045 0.000 2.438 266 S HA 0.646 5.159 4.470 0.072 0.000 0.316 266 S C -0.833 173.616 174.600 -0.253 0.000 1.084 266 S CA -0.537 57.689 58.200 0.043 0.000 1.107 266 S CB 0.247 63.462 63.200 0.025 0.000 0.981 266 S HN 0.287 nan 8.310 nan 0.000 0.466 267 F N 0.701 120.851 119.950 0.333 0.000 2.576 267 F HA 0.520 5.089 4.527 0.071 0.000 0.313 267 F C 0.443 176.424 175.800 0.300 0.000 1.078 267 F CA -0.694 57.458 58.000 0.253 0.000 0.921 267 F CB 2.231 41.357 39.000 0.211 0.000 1.232 267 F HN 0.215 nan 8.300 nan 0.000 0.459 268 T N 2.632 117.412 114.554 0.378 0.000 2.812 268 T HA 0.536 4.929 4.350 0.072 0.000 0.282 268 T C -1.114 173.754 174.700 0.281 0.000 0.990 268 T CA -0.428 61.878 62.100 0.344 0.000 0.960 268 T CB 0.470 69.429 68.868 0.151 0.000 0.948 268 T HN 0.171 nan 8.240 nan 0.000 0.438 269 F N 2.184 122.321 119.950 0.311 0.000 2.422 269 F HA 0.457 5.028 4.527 0.073 0.000 0.333 269 F C 0.916 176.898 175.800 0.303 0.000 1.095 269 F CA -0.826 57.362 58.000 0.313 0.000 1.038 269 F CB 1.316 40.500 39.000 0.307 0.000 1.156 269 F HN 0.301 nan 8.300 nan 0.000 0.483 270 E N 4.741 125.204 120.200 0.438 0.000 2.207 270 E HA 0.313 4.706 4.350 0.072 0.000 0.250 270 E C -0.322 176.455 176.600 0.295 0.000 0.890 270 E CA -0.226 56.351 56.400 0.296 0.000 0.749 270 E CB 1.456 31.216 29.700 0.100 0.000 1.193 270 E HN 0.524 nan 8.360 nan 0.000 0.423 271 L N 1.224 122.660 121.223 0.355 0.000 2.598 271 L HA 0.353 4.737 4.340 0.072 0.000 0.202 271 L C 1.289 178.290 176.870 0.218 0.000 1.190 271 L CA -0.651 54.397 54.840 0.346 0.000 0.869 271 L CB 0.136 42.379 42.059 0.306 0.000 1.529 271 L HN 0.227 nan 8.230 nan 0.000 0.520 272 R N 0.325 120.950 120.500 0.209 0.000 2.756 272 R HA -0.012 4.372 4.340 0.072 0.000 0.264 272 R C -0.475 175.916 176.300 0.152 0.000 1.026 272 R CA -0.224 55.965 56.100 0.147 0.000 1.121 272 R CB 0.229 30.606 30.300 0.128 0.000 0.999 272 R HN 0.622 nan 8.270 nan 0.000 0.449 273 D N -0.266 120.177 120.400 0.071 0.000 2.583 273 D HA 0.010 4.694 4.640 0.072 0.000 0.256 273 D C 0.783 177.140 176.300 0.096 0.000 1.215 273 D CA -0.027 54.006 54.000 0.054 0.000 1.140 273 D CB -0.326 40.482 40.800 0.015 0.000 1.111 273 D HN 0.506 nan 8.370 nan 0.000 0.437 274 T N -5.176 109.387 114.554 0.015 0.000 3.252 274 T HA 0.600 4.993 4.350 0.072 0.000 0.286 274 T C 1.026 175.775 174.700 0.082 0.000 1.013 274 T CA 0.047 62.198 62.100 0.084 0.000 0.914 274 T CB 0.273 69.153 68.868 0.020 0.000 1.131 274 T HN 0.769 nan 8.240 nan 0.000 0.529 275 G N 1.890 110.614 108.800 -0.127 0.000 2.813 275 G HA2 -0.195 3.808 3.960 0.072 0.000 0.194 275 G HA3 -0.195 3.808 3.960 0.072 0.000 0.194 275 G C 0.951 175.661 174.900 -0.317 0.000 1.010 275 G CA 0.201 45.160 45.100 -0.235 0.000 0.771 275 G HN 0.384 nan 8.290 nan 0.000 0.485 276 R N 0.292 120.616 120.500 -0.294 0.000 2.096 276 R HA -0.031 4.352 4.340 0.072 0.000 0.240 276 R C 1.890 177.825 176.300 -0.609 0.000 1.139 276 R CA 2.550 58.386 56.100 -0.440 0.000 0.952 276 R CB -0.611 29.404 30.300 -0.474 0.000 0.854 276 R HN 0.534 nan 8.270 nan 0.000 0.436 277 Y N -1.740 118.413 120.300 -0.246 0.000 2.483 277 Y HA 0.376 4.970 4.550 0.073 0.000 0.258 277 Y C 1.552 177.217 175.900 -0.392 0.000 1.083 277 Y CA 0.363 58.320 58.100 -0.239 0.000 1.283 277 Y CB 0.184 38.550 38.460 -0.156 0.000 1.178 277 Y HN 0.349 nan 8.280 nan 0.000 0.515 278 G N 1.113 109.554 108.800 -0.597 0.000 2.591 278 G HA2 -0.390 3.614 3.960 0.072 0.000 0.298 278 G HA3 -0.390 3.614 3.960 0.072 0.000 0.298 278 G C 0.715 175.194 174.900 -0.702 0.000 1.195 278 G CA 0.709 45.018 45.100 -1.318 0.000 0.989 278 G HN 0.185 nan 8.290 nan 0.000 0.551 279 F N 0.940 120.783 119.950 -0.179 0.000 2.451 279 F HA 0.270 4.841 4.527 0.074 0.000 0.299 279 F C 2.097 177.812 175.800 -0.141 0.000 1.101 279 F CA 0.948 58.924 58.000 -0.040 0.000 1.436 279 F CB -0.127 38.865 39.000 -0.012 0.000 1.074 279 F HN 0.146 nan 8.300 nan 0.000 0.553 280 L N 1.070 122.284 121.223 -0.015 0.000 3.064 280 L HA 0.218 4.601 4.340 0.072 0.000 0.233 280 L C -0.151 176.690 176.870 -0.048 0.000 1.333 280 L CA -0.613 54.173 54.840 -0.089 0.000 1.140 280 L CB -0.306 41.706 42.059 -0.078 0.000 1.519 280 L HN -0.024 nan 8.230 nan 0.000 0.493 281 L N 2.212 123.434 121.223 -0.002 0.000 2.499 281 L HA 0.184 4.568 4.340 0.072 0.000 0.273 281 L C -1.889 174.980 176.870 -0.002 0.000 1.195 281 L CA -0.819 54.017 54.840 -0.006 0.000 0.882 281 L CB 0.160 42.277 42.059 0.098 0.000 1.133 281 L HN 0.010 nan 8.230 nan 0.000 0.483 282 P HA 0.021 nan 4.420 nan 0.000 0.266 282 P C -0.053 177.231 177.300 -0.026 0.000 1.195 282 P CA 0.272 63.260 63.100 -0.187 0.000 0.768 282 P CB 0.736 32.187 31.700 -0.415 0.000 0.838 283 A N 2.884 125.705 122.820 0.001 0.000 1.978 283 A HA -0.194 4.169 4.320 0.072 0.000 0.220 283 A C 2.016 179.484 177.584 -0.194 0.000 1.170 283 A CA 2.166 54.083 52.037 -0.201 0.000 0.636 283 A CB -1.550 17.332 19.000 -0.197 0.000 0.810 283 A HN 0.609 nan 8.150 nan 0.000 0.448 284 S N -0.883 114.734 115.700 -0.138 0.000 2.547 284 S HA -0.102 4.411 4.470 0.072 0.000 0.235 284 S C 1.404 175.923 174.600 -0.136 0.000 0.980 284 S CA 1.082 59.207 58.200 -0.125 0.000 0.941 284 S CB -0.273 62.864 63.200 -0.105 0.000 0.763 284 S HN 0.719 nan 8.310 nan 0.000 0.532 285 Q N -0.137 119.582 119.800 -0.135 0.000 2.282 285 Q HA 0.358 4.741 4.340 0.072 0.000 0.206 285 Q C 1.512 177.436 176.000 -0.127 0.000 0.878 285 Q CA -0.120 55.605 55.803 -0.129 0.000 0.944 285 Q CB -0.036 28.649 28.738 -0.089 0.000 1.100 285 Q HN 0.574 nan 8.270 nan 0.000 0.509 286 I N 0.890 121.372 120.570 -0.148 0.000 2.099 286 I HA -0.343 3.871 4.170 0.072 0.000 0.239 286 I C 2.188 178.170 176.117 -0.226 0.000 1.066 286 I CA 1.611 62.814 61.300 -0.162 0.000 1.324 286 I CB -0.241 37.623 38.000 -0.227 0.000 1.037 286 I HN 0.221 nan 8.210 nan 0.000 0.401 287 I N 0.410 120.837 120.570 -0.238 0.000 2.226 287 I HA -0.191 4.022 4.170 0.072 0.000 0.245 287 I C -0.429 175.475 176.117 -0.355 0.000 1.100 287 I CA 1.561 62.644 61.300 -0.361 0.000 1.374 287 I CB -1.658 36.238 38.000 -0.174 0.000 1.057 287 I HN 0.166 nan 8.210 nan 0.000 0.413 288 P HA -0.117 nan 4.420 nan 0.000 0.217 288 P C 1.658 178.901 177.300 -0.095 0.000 1.150 288 P CA 1.524 64.484 63.100 -0.234 0.000 0.832 288 P CB -0.071 31.306 31.700 -0.538 0.000 0.787 289 T N -0.575 113.903 114.554 -0.127 0.000 2.708 289 T HA -0.134 4.259 4.350 0.072 0.000 0.266 289 T C 1.897 176.548 174.700 -0.081 0.000 1.037 289 T CA 1.695 63.774 62.100 -0.034 0.000 1.146 289 T CB -0.984 67.878 68.868 -0.011 0.000 0.865 289 T HN 0.026 nan 8.240 nan 0.000 0.435 290 A N 1.408 124.057 122.820 -0.286 0.000 1.902 290 A HA -0.191 4.172 4.320 0.072 0.000 0.217 290 A C 2.289 179.634 177.584 -0.400 0.000 1.181 290 A CA 1.668 53.452 52.037 -0.422 0.000 0.623 290 A CB -0.709 17.744 19.000 -0.913 0.000 0.818 290 A HN 0.563 nan 8.150 nan 0.000 0.443 291 Q N -0.343 119.123 119.800 -0.557 0.000 2.061 291 Q HA -0.244 4.140 4.340 0.072 0.000 0.204 291 Q C 2.136 178.211 176.000 0.125 0.000 0.984 291 Q CA 1.830 57.518 55.803 -0.193 0.000 0.846 291 Q CB -0.305 28.413 28.738 -0.033 0.000 0.902 291 Q HN 0.969 nan 8.270 nan 0.000 0.421 292 E N -0.006 120.274 120.200 0.134 0.000 2.106 292 E HA -0.128 4.266 4.350 0.072 0.000 0.192 292 E C 1.779 178.447 176.600 0.113 0.000 0.984 292 E CA 1.521 57.998 56.400 0.128 0.000 0.806 292 E CB -0.340 29.472 29.700 0.186 0.000 0.750 292 E HN 0.098 nan 8.360 nan 0.000 0.458 293 T N 1.105 115.750 114.554 0.152 0.000 2.788 293 T HA -0.208 4.185 4.350 0.072 0.000 0.268 293 T C 1.201 176.048 174.700 0.245 0.000 1.044 293 T CA 1.344 63.537 62.100 0.155 0.000 1.139 293 T CB -0.571 68.390 68.868 0.155 0.000 0.867 293 T HN 0.451 nan 8.240 nan 0.000 0.454 294 W N 1.966 123.363 121.300 0.162 0.000 2.335 294 W HA -0.164 4.540 4.660 0.073 0.000 0.311 294 W C 1.530 178.015 176.519 -0.057 0.000 1.213 294 W CA 0.870 58.213 57.345 -0.004 0.000 1.274 294 W CB -0.415 29.102 29.460 0.095 0.000 1.148 294 W HN 0.237 nan 8.180 nan 0.000 0.498 295 L N 0.859 121.978 121.223 -0.174 0.000 2.046 295 L HA -0.150 4.233 4.340 0.072 0.000 0.208 295 L C 2.828 179.528 176.870 -0.282 0.000 1.077 295 L CA 1.634 56.273 54.840 -0.334 0.000 0.747 295 L CB -1.648 40.323 42.059 -0.147 0.000 0.896 295 L HN 0.111 nan 8.230 nan 0.000 0.432 296 G N -0.473 108.242 108.800 -0.142 0.000 2.408 296 G HA2 -0.146 3.857 3.960 0.072 0.000 0.217 296 G HA3 -0.146 3.857 3.960 0.072 0.000 0.217 296 G C 1.605 176.480 174.900 -0.041 0.000 1.150 296 G CA 0.713 45.777 45.100 -0.060 0.000 0.776 296 G HN 0.175 nan 8.290 nan 0.000 0.542 297 V N 0.700 120.547 119.914 -0.113 0.000 2.358 297 V HA -0.093 4.070 4.120 0.072 0.000 0.246 297 V C 2.649 178.596 176.094 -0.245 0.000 1.047 297 V CA 1.476 63.710 62.300 -0.109 0.000 1.035 297 V CB -0.358 31.416 31.823 -0.080 0.000 0.658 297 V HN 0.348 nan 8.190 nan 0.000 0.452 298 L N 0.180 121.062 121.223 -0.568 0.000 2.079 298 L HA -0.158 4.225 4.340 0.072 0.000 0.210 298 L C 2.415 179.090 176.870 -0.325 0.000 1.081 298 L CA 2.420 56.877 54.840 -0.638 0.000 0.752 298 L CB -1.060 40.353 42.059 -1.076 0.000 0.896 298 L HN 0.343 nan 8.230 nan 0.000 0.433 299 T N -0.035 114.354 114.554 -0.275 0.000 2.720 299 T HA -0.164 4.229 4.350 0.072 0.000 0.268 299 T C 1.945 176.557 174.700 -0.146 0.000 1.037 299 T CA 2.084 64.072 62.100 -0.187 0.000 1.144 299 T CB -0.318 68.440 68.868 -0.182 0.000 0.864 299 T HN 0.364 nan 8.240 nan 0.000 0.444 300 I N 0.488 120.970 120.570 -0.146 0.000 2.439 300 I HA -0.103 4.110 4.170 0.072 0.000 0.251 300 I C 2.451 178.528 176.117 -0.067 0.000 1.139 300 I CA 1.035 62.260 61.300 -0.126 0.000 1.438 300 I CB -0.358 37.573 38.000 -0.114 0.000 1.085 300 I HN 0.258 nan 8.210 nan 0.000 0.427 301 M N 0.104 119.669 119.600 -0.058 0.000 2.132 301 M HA -0.191 4.333 4.480 0.072 0.000 0.263 301 M C 2.129 178.396 176.300 -0.055 0.000 1.065 301 M CA 1.785 57.068 55.300 -0.030 0.000 1.122 301 M CB -0.492 32.095 32.600 -0.023 0.000 1.365 301 M HN 0.178 nan 8.290 nan 0.000 0.411 302 E N -0.562 119.595 120.200 -0.072 0.000 2.058 302 E HA -0.261 4.132 4.350 0.072 0.000 0.194 302 E C 1.880 178.437 176.600 -0.072 0.000 0.997 302 E CA 1.541 57.901 56.400 -0.066 0.000 0.801 302 E CB -0.304 29.356 29.700 -0.068 0.000 0.746 302 E HN 0.543 nan 8.360 nan 0.000 0.450 303 H N 0.145 119.114 119.070 -0.169 0.000 2.353 303 H HA -0.068 4.531 4.556 0.072 0.000 0.300 303 H C 2.000 177.152 175.328 -0.293 0.000 1.090 303 H CA 2.015 57.939 56.048 -0.207 0.000 1.327 303 H CB -0.011 29.605 29.762 -0.242 0.000 1.383 303 H HN -0.005 nan 8.280 nan 0.000 0.508 304 T N 0.551 114.936 114.554 -0.281 0.000 2.833 304 T HA -0.134 4.259 4.350 0.072 0.000 0.269 304 T C 1.941 176.577 174.700 -0.106 0.000 1.054 304 T CA 1.171 63.091 62.100 -0.300 0.000 1.135 304 T CB -0.318 68.479 68.868 -0.117 0.000 0.869 304 T HN 0.180 nan 8.240 nan 0.000 0.466 305 L N 1.656 122.823 121.223 -0.093 0.000 2.093 305 L HA 0.080 4.463 4.340 0.072 0.000 0.208 305 L C 1.628 178.456 176.870 -0.071 0.000 1.085 305 L CA 1.577 56.382 54.840 -0.058 0.000 0.755 305 L CB -0.402 41.624 42.059 -0.056 0.000 0.904 305 L HN 0.143 nan 8.230 nan 0.000 0.435 306 N N -0.321 118.304 118.700 -0.125 0.000 2.336 306 N HA 0.085 4.868 4.740 0.072 0.000 0.189 306 N C -0.287 175.144 175.510 -0.132 0.000 1.113 306 N CA 0.134 53.110 53.050 -0.123 0.000 0.858 306 N CB 0.121 38.524 38.487 -0.141 0.000 0.970 306 N HN 0.448 nan 8.380 nan 0.000 0.471 307 N N 0.000 118.624 118.700 -0.126 0.000 1.763 307 N HA 0.000 4.783 4.740 0.072 0.000 0.220 307 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 307 N CB 0.000 38.426 38.487 -0.101 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667