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 3gja_1_A DATA FIRST_RESID 8 DATA SEQUENCE ANFTFSPEEV ARFERDGYIG PVKIFEPEEM TRRWNIIRRQ LLDRSLAIYP DATA SEQUENCE DSNGKANISN YDRHLDIDLL AEHIMRPEIV DRVGSLIGRN LLCWRSEFFP DATA SEQUENCE KYQGDEGTDW HQAATFAHAT GKPQIIWPSD EGRPAFIGTI TVWTAFTHST DATA SEQUENCE EQNGCLQLMP GTXXXMNYDE SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXAYPMVLK PGEAVIFWSN TMHASLPHTG SKTDYRMGFA DATA SEQUENCE ARYVPTQVQV YPGTENLTEY GDGINLEKYG AVLTSGVDEY GHNRIARTSQ DATA SEQUENCE RGYEFVPRQI 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.396 177.584 -0.313 0.000 1.274 8 A CA 0.000 51.892 52.037 -0.241 0.000 0.836 8 A CB 0.000 18.886 19.000 -0.190 0.000 0.831 9 N N 0.877 119.262 118.700 -0.526 0.000 2.264 9 N HA 0.677 5.416 4.740 -0.002 0.000 0.288 9 N C -1.536 173.544 175.510 -0.716 0.000 1.094 9 N CA -0.386 52.408 53.050 -0.427 0.000 0.817 9 N CB 1.382 39.727 38.487 -0.236 0.000 1.604 9 N HN 0.428 nan 8.380 nan 0.000 0.473 10 F N 0.259 120.122 119.950 -0.144 0.000 2.764 10 F HA 0.255 4.782 4.527 0.001 0.000 0.310 10 F C 0.807 176.429 175.800 -0.297 0.000 1.124 10 F CA -0.221 57.655 58.000 -0.206 0.000 1.252 10 F CB 0.456 39.313 39.000 -0.240 0.000 1.010 10 F HN 0.208 nan 8.300 nan 0.000 0.518 11 T N 1.644 116.126 114.554 -0.121 0.000 2.940 11 T HA 0.036 4.384 4.350 -0.002 0.000 0.309 11 T C 0.045 174.687 174.700 -0.096 0.000 1.056 11 T CA 0.311 62.329 62.100 -0.137 0.000 1.137 11 T CB 0.353 69.180 68.868 -0.068 0.000 0.976 11 T HN -0.142 nan 8.240 nan 0.000 0.547 12 F N 2.026 121.952 119.950 -0.041 0.000 2.450 12 F HA 0.291 4.816 4.527 -0.004 0.000 0.339 12 F C 1.486 177.268 175.800 -0.029 0.000 1.146 12 F CA -0.888 57.090 58.000 -0.037 0.000 1.267 12 F CB 0.391 39.350 39.000 -0.067 0.000 1.178 12 F HN 0.595 nan 8.300 nan 0.000 0.585 13 S N 3.253 119.091 115.700 0.229 0.000 2.614 13 S HA 0.270 4.739 4.470 -0.002 0.000 0.265 13 S C -1.711 172.931 174.600 0.070 0.000 1.303 13 S CA -0.990 57.272 58.200 0.103 0.000 1.000 13 S CB 1.101 64.346 63.200 0.074 0.000 0.935 13 S HN 0.474 nan 8.310 nan 0.000 0.551 14 P HA -0.157 nan 4.420 nan 0.000 0.218 14 P C 1.243 178.545 177.300 0.002 0.000 1.149 14 P CA 1.309 64.422 63.100 0.021 0.000 0.817 14 P CB 0.083 31.792 31.700 0.015 0.000 0.785 15 E N 0.672 120.871 120.200 -0.003 0.000 2.047 15 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 15 E C 2.003 178.570 176.600 -0.056 0.000 0.987 15 E CA 0.999 57.386 56.400 -0.022 0.000 0.799 15 E CB -0.188 29.503 29.700 -0.014 0.000 0.752 15 E HN 0.266 nan 8.360 nan 0.000 0.449 16 E N 0.057 120.213 120.200 -0.074 0.000 2.085 16 E HA -0.178 4.170 4.350 -0.002 0.000 0.194 16 E C 2.218 178.650 176.600 -0.280 0.000 0.994 16 E CA 1.368 57.643 56.400 -0.207 0.000 0.801 16 E CB 0.042 29.594 29.700 -0.247 0.000 0.743 16 E HN 0.160 nan 8.360 nan 0.000 0.453 17 V N 1.443 121.258 119.914 -0.166 0.000 2.343 17 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 17 V C 2.342 178.430 176.094 -0.009 0.000 1.051 17 V CA 1.814 64.058 62.300 -0.093 0.000 1.036 17 V CB -0.722 31.100 31.823 -0.003 0.000 0.654 17 V HN 0.327 nan 8.190 nan 0.000 0.451 18 A N 0.017 122.822 122.820 -0.025 0.000 1.902 18 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 18 A C 2.426 179.985 177.584 -0.042 0.000 1.181 18 A CA 2.007 54.033 52.037 -0.018 0.000 0.623 18 A CB -0.578 18.406 19.000 -0.027 0.000 0.818 18 A HN 0.477 nan 8.150 nan 0.000 0.443 19 R N -1.624 118.830 120.500 -0.077 0.000 2.083 19 R HA -0.179 4.159 4.340 -0.002 0.000 0.237 19 R C 1.997 178.205 176.300 -0.153 0.000 1.137 19 R CA 1.970 57.995 56.100 -0.124 0.000 0.951 19 R CB -0.484 29.729 30.300 -0.145 0.000 0.851 19 R HN 0.512 nan 8.270 nan 0.000 0.434 20 F N 1.868 121.660 119.950 -0.262 0.000 2.171 20 F HA -0.143 4.383 4.527 -0.002 0.000 0.300 20 F C 1.879 177.613 175.800 -0.109 0.000 1.090 20 F CA 1.741 59.597 58.000 -0.239 0.000 1.293 20 F CB -0.012 38.830 39.000 -0.263 0.000 1.013 20 F HN 0.110 nan 8.300 nan 0.000 0.486 21 E N 0.075 120.317 120.200 0.071 0.000 2.153 21 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 21 E C 2.135 178.682 176.600 -0.090 0.000 0.988 21 E CA 1.432 57.857 56.400 0.042 0.000 0.811 21 E CB -0.155 29.589 29.700 0.074 0.000 0.746 21 E HN 0.589 nan 8.360 nan 0.000 0.466 22 R N 0.184 120.605 120.500 -0.131 0.000 2.173 22 R HA 0.028 4.366 4.340 -0.002 0.000 0.208 22 R C 0.986 177.170 176.300 -0.194 0.000 1.035 22 R CA 1.024 57.038 56.100 -0.144 0.000 1.004 22 R CB 0.191 30.418 30.300 -0.121 0.000 0.917 22 R HN -0.027 nan 8.270 nan 0.000 0.462 23 D N -0.030 120.185 120.400 -0.307 0.000 2.338 23 D HA 0.131 4.769 4.640 -0.002 0.000 0.208 23 D C 1.179 177.308 176.300 -0.286 0.000 0.997 23 D CA 1.279 55.055 54.000 -0.373 0.000 0.880 23 D CB 0.720 41.040 40.800 -0.800 0.000 0.980 23 D HN 0.452 nan 8.370 nan 0.000 0.509 24 G N 0.378 108.892 108.800 -0.477 0.000 2.176 24 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.253 24 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.253 24 G C 0.095 174.765 174.900 -0.382 0.000 0.979 24 G CA 0.762 45.652 45.100 -0.350 0.000 0.641 24 G HN 0.464 nan 8.290 nan 0.000 0.530 25 Y N -2.184 117.814 120.300 -0.503 0.000 2.725 25 Y HA 0.824 5.372 4.550 -0.002 0.000 0.333 25 Y C -0.927 175.030 175.900 0.096 0.000 1.242 25 Y CA -1.658 56.410 58.100 -0.053 0.000 1.059 25 Y CB 1.142 39.635 38.460 0.055 0.000 1.306 25 Y HN 0.713 nan 8.280 nan 0.000 0.454 26 I N 0.910 121.690 120.570 0.350 0.000 2.731 26 I HA 0.728 4.896 4.170 -0.002 0.000 0.289 26 I C -1.001 175.284 176.117 0.280 0.000 1.399 26 I CA -0.204 61.198 61.300 0.169 0.000 1.048 26 I CB 1.867 39.886 38.000 0.032 0.000 1.345 26 I HN 1.340 nan 8.210 nan 0.000 0.425 27 G N 6.359 115.298 108.800 0.232 0.000 2.325 27 G HA2 0.366 4.325 3.960 -0.002 0.000 0.297 27 G HA3 0.366 4.325 3.960 -0.002 0.000 0.297 27 G C -3.392 171.611 174.900 0.172 0.000 1.448 27 G CA -0.659 44.569 45.100 0.214 0.000 0.838 27 G HN 0.424 nan 8.290 nan 0.000 0.579 28 P HA 0.547 nan 4.420 nan 0.000 0.277 28 P C -0.274 177.114 177.300 0.146 0.000 1.240 28 P CA -0.330 62.856 63.100 0.144 0.000 0.798 28 P CB 1.647 33.420 31.700 0.121 0.000 0.979 29 V N -1.289 118.712 119.914 0.146 0.000 2.638 29 V HA 0.498 4.617 4.120 -0.002 0.000 0.306 29 V C -0.164 175.969 176.094 0.065 0.000 1.052 29 V CA -1.226 61.147 62.300 0.122 0.000 0.885 29 V CB 1.733 33.644 31.823 0.145 0.000 0.999 29 V HN 0.499 nan 8.190 nan 0.000 0.424 30 K N 3.564 123.985 120.400 0.034 0.000 2.312 30 K HA 0.447 4.766 4.320 -0.002 0.000 0.287 30 K C 0.130 176.651 176.600 -0.133 0.000 1.062 30 K CA -0.611 55.677 56.287 0.001 0.000 0.934 30 K CB 0.967 33.485 32.500 0.029 0.000 1.027 30 K HN 0.734 nan 8.250 nan 0.000 0.478 31 I N 4.047 124.530 120.570 -0.146 0.000 3.039 31 I HA 0.146 4.315 4.170 -0.002 0.000 0.270 31 I C 0.188 175.947 176.117 -0.598 0.000 1.150 31 I CA 0.491 61.537 61.300 -0.424 0.000 1.448 31 I CB -0.409 37.395 38.000 -0.328 0.000 1.197 31 I HN 0.463 nan 8.210 nan 0.000 0.450 32 F N 0.396 120.348 119.950 0.004 0.000 2.626 32 F HA 0.418 4.943 4.527 -0.002 0.000 0.311 32 F C 0.506 176.330 175.800 0.040 0.000 1.088 32 F CA -1.217 56.794 58.000 0.019 0.000 0.949 32 F CB 0.983 40.011 39.000 0.046 0.000 1.322 32 F HN -0.232 nan 8.300 nan 0.000 0.461 33 E N 2.103 122.466 120.200 0.271 0.000 2.383 33 E HA 0.159 4.507 4.350 -0.002 0.000 0.264 33 E C -1.786 174.902 176.600 0.147 0.000 1.050 33 E CA -1.529 54.968 56.400 0.162 0.000 0.896 33 E CB 0.632 30.404 29.700 0.121 0.000 0.982 33 E HN 0.218 nan 8.360 nan 0.000 0.424 34 P HA -0.223 nan 4.420 nan 0.000 0.215 34 P C 0.618 177.959 177.300 0.068 0.000 1.163 34 P CA 1.703 64.862 63.100 0.099 0.000 0.894 34 P CB 0.316 32.066 31.700 0.082 0.000 0.791 35 E N -0.730 119.499 120.200 0.049 0.000 2.150 35 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 35 E C 1.946 178.544 176.600 -0.004 0.000 0.985 35 E CA 1.008 57.422 56.400 0.024 0.000 0.814 35 E CB -0.879 28.833 29.700 0.020 0.000 0.752 35 E HN 0.312 nan 8.360 nan 0.000 0.466 36 E N 0.612 120.808 120.200 -0.007 0.000 2.046 36 E HA -0.143 4.206 4.350 -0.002 0.000 0.190 36 E C 1.894 178.379 176.600 -0.192 0.000 0.982 36 E CA 1.063 57.409 56.400 -0.090 0.000 0.800 36 E CB -0.188 29.481 29.700 -0.052 0.000 0.756 36 E HN 0.232 nan 8.360 nan 0.000 0.449 37 M N -0.069 119.470 119.600 -0.102 0.000 2.117 37 M HA -0.105 4.373 4.480 -0.002 0.000 0.262 37 M C 2.047 178.289 176.300 -0.096 0.000 1.065 37 M CA 1.921 57.146 55.300 -0.125 0.000 1.114 37 M CB -0.696 31.959 32.600 0.092 0.000 1.361 37 M HN 0.100 nan 8.290 nan 0.000 0.408 38 T N 0.114 114.668 114.554 0.000 0.000 2.746 38 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 38 T C 1.940 176.646 174.700 0.011 0.000 1.039 38 T CA 1.558 63.698 62.100 0.066 0.000 1.142 38 T CB -0.304 68.603 68.868 0.064 0.000 0.866 38 T HN 0.412 nan 8.240 nan 0.000 0.444 39 R N 0.659 121.128 120.500 -0.052 0.000 2.083 39 R HA -0.077 4.262 4.340 -0.002 0.000 0.237 39 R C 2.629 178.860 176.300 -0.116 0.000 1.137 39 R CA 1.477 57.529 56.100 -0.080 0.000 0.951 39 R CB -0.078 30.167 30.300 -0.092 0.000 0.851 39 R HN 0.337 nan 8.270 nan 0.000 0.434 40 R N -0.647 119.747 120.500 -0.176 0.000 2.066 40 R HA -0.179 4.159 4.340 -0.002 0.000 0.232 40 R C 2.157 178.368 176.300 -0.148 0.000 1.131 40 R CA 1.750 57.722 56.100 -0.214 0.000 0.955 40 R CB -0.542 29.540 30.300 -0.363 0.000 0.851 40 R HN 0.490 nan 8.270 nan 0.000 0.432 41 W N 2.080 123.147 121.300 -0.389 0.000 2.374 41 W HA -0.200 4.458 4.660 -0.003 0.000 0.288 41 W C 0.882 177.332 176.519 -0.116 0.000 1.218 41 W CA 0.816 57.974 57.345 -0.312 0.000 1.245 41 W CB -0.064 29.248 29.460 -0.247 0.000 1.126 41 W HN 0.131 nan 8.180 nan 0.000 0.545 42 N N 1.071 119.639 118.700 -0.219 0.000 2.166 42 N HA -0.191 4.547 4.740 -0.002 0.000 0.186 42 N C 1.643 176.972 175.510 -0.302 0.000 1.019 42 N CA 2.064 54.927 53.050 -0.312 0.000 0.856 42 N CB -0.717 37.676 38.487 -0.156 0.000 0.993 42 N HN 0.322 nan 8.380 nan 0.000 0.426 43 I N 0.728 121.170 120.570 -0.212 0.000 2.235 43 I HA -0.130 4.039 4.170 -0.002 0.000 0.241 43 I C 2.024 178.030 176.117 -0.185 0.000 1.085 43 I CA 0.586 61.783 61.300 -0.170 0.000 1.378 43 I CB -0.211 37.718 38.000 -0.118 0.000 1.076 43 I HN -0.030 nan 8.210 nan 0.000 0.415 44 I N 0.450 120.932 120.570 -0.146 0.000 2.185 44 I HA -0.357 3.812 4.170 -0.002 0.000 0.246 44 I C 2.796 178.806 176.117 -0.179 0.000 1.088 44 I CA 1.270 62.538 61.300 -0.054 0.000 1.347 44 I CB -0.566 37.546 38.000 0.185 0.000 1.041 44 I HN 0.269 nan 8.210 nan 0.000 0.415 45 R N 1.364 121.519 120.500 -0.575 0.000 2.103 45 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 45 R C 2.354 178.426 176.300 -0.380 0.000 1.142 45 R CA 1.760 57.395 56.100 -0.775 0.000 0.960 45 R CB -0.291 29.234 30.300 -1.292 0.000 0.858 45 R HN 0.398 nan 8.270 nan 0.000 0.439 46 R N -0.064 120.253 120.500 -0.304 0.000 2.073 46 R HA -0.075 4.263 4.340 -0.002 0.000 0.229 46 R C 2.409 178.626 176.300 -0.139 0.000 1.120 46 R CA 1.310 57.294 56.100 -0.194 0.000 0.967 46 R CB -0.233 29.970 30.300 -0.162 0.000 0.862 46 R HN 0.395 nan 8.270 nan 0.000 0.436 47 Q N 0.599 120.326 119.800 -0.123 0.000 2.226 47 Q HA -0.072 4.266 4.340 -0.002 0.000 0.204 47 Q C 2.113 178.076 176.000 -0.063 0.000 0.975 47 Q CA 0.883 56.640 55.803 -0.076 0.000 0.866 47 Q CB -0.014 28.691 28.738 -0.054 0.000 0.915 47 Q HN 0.353 nan 8.270 nan 0.000 0.440 48 L N -0.164 121.008 121.223 -0.085 0.000 2.131 48 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 48 L C 1.880 178.707 176.870 -0.071 0.000 1.092 48 L CA 0.370 55.160 54.840 -0.082 0.000 0.759 48 L CB -0.311 41.653 42.059 -0.159 0.000 0.903 48 L HN 0.270 nan 8.230 nan 0.000 0.435 49 L N -0.244 120.928 121.223 -0.083 0.000 2.079 49 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 49 L C 0.984 177.826 176.870 -0.046 0.000 1.081 49 L CA 1.335 56.134 54.840 -0.068 0.000 0.752 49 L CB -0.979 41.033 42.059 -0.078 0.000 0.896 49 L HN 0.230 nan 8.230 nan 0.000 0.433 50 D N -0.455 119.919 120.400 -0.043 0.000 2.347 50 D HA 0.103 4.742 4.640 -0.002 0.000 0.235 50 D C 0.857 177.146 176.300 -0.019 0.000 1.149 50 D CA 0.003 53.985 54.000 -0.030 0.000 0.850 50 D CB 0.532 41.313 40.800 -0.031 0.000 1.061 50 D HN 0.051 nan 8.370 nan 0.000 0.487 51 R N 2.023 122.516 120.500 -0.011 0.000 2.427 51 R HA 0.045 4.384 4.340 -0.002 0.000 0.262 51 R C 1.887 178.186 176.300 -0.001 0.000 0.943 51 R CA 0.240 56.340 56.100 -0.001 0.000 1.081 51 R CB 0.214 30.519 30.300 0.009 0.000 1.166 51 R HN 0.493 nan 8.270 nan 0.000 0.534 52 S N 0.641 116.337 115.700 -0.006 0.000 2.407 52 S HA -0.156 4.313 4.470 -0.002 0.000 0.235 52 S C 1.463 176.060 174.600 -0.005 0.000 1.036 52 S CA 1.156 59.353 58.200 -0.005 0.000 1.013 52 S CB -0.071 63.124 63.200 -0.008 0.000 0.820 52 S HN 0.363 nan 8.310 nan 0.000 0.476 53 L N 0.691 121.909 121.223 -0.008 0.000 3.122 53 L HA 0.499 4.838 4.340 -0.002 0.000 0.274 53 L C 0.761 177.616 176.870 -0.024 0.000 1.222 53 L CA -0.258 54.574 54.840 -0.013 0.000 1.028 53 L CB 0.181 42.233 42.059 -0.012 0.000 1.386 53 L HN 0.328 nan 8.230 nan 0.000 0.578 54 A N 0.705 123.513 122.820 -0.021 0.000 2.425 54 A HA 0.237 4.555 4.320 -0.002 0.000 0.249 54 A C 1.382 178.921 177.584 -0.074 0.000 1.084 54 A CA -0.221 51.791 52.037 -0.041 0.000 0.781 54 A CB 0.182 19.181 19.000 -0.002 0.000 1.019 54 A HN 0.458 nan 8.150 nan 0.000 0.490 55 I N -1.213 119.243 120.570 -0.190 0.000 2.676 55 I HA 0.037 4.206 4.170 -0.002 0.000 0.259 55 I C -0.350 175.672 176.117 -0.159 0.000 1.194 55 I CA 0.476 61.636 61.300 -0.233 0.000 1.473 55 I CB -0.262 37.517 38.000 -0.369 0.000 1.096 55 I HN 0.442 nan 8.210 nan 0.000 0.443 56 Y N 3.691 124.023 120.300 0.054 0.000 2.330 56 Y HA 0.568 5.116 4.550 -0.003 0.000 0.336 56 Y C -2.048 173.866 175.900 0.023 0.000 1.036 56 Y CA -4.079 54.046 58.100 0.040 0.000 1.125 56 Y CB 0.028 38.513 38.460 0.043 0.000 1.194 56 Y HN -0.006 nan 8.280 nan 0.000 0.469 57 P HA 0.001 nan 4.420 nan 0.000 0.272 57 P C -0.433 176.910 177.300 0.072 0.000 1.240 57 P CA -0.342 62.814 63.100 0.095 0.000 0.791 57 P CB 1.125 32.868 31.700 0.072 0.000 0.978 58 D N 0.206 120.631 120.400 0.043 0.000 2.472 58 D HA 0.253 4.892 4.640 -0.002 0.000 0.237 58 D C -0.085 176.222 176.300 0.013 0.000 1.141 58 D CA 0.786 54.801 54.000 0.026 0.000 0.875 58 D CB 0.268 41.077 40.800 0.014 0.000 1.192 58 D HN 0.541 nan 8.370 nan 0.000 0.450 59 S N 2.182 117.883 115.700 0.001 0.000 2.660 59 S HA 0.267 4.735 4.470 -0.002 0.000 0.264 59 S C -0.525 174.061 174.600 -0.024 0.000 1.131 59 S CA -0.951 57.240 58.200 -0.016 0.000 0.846 59 S CB 0.457 63.639 63.200 -0.029 0.000 1.151 59 S HN 0.411 nan 8.310 nan 0.000 0.486 60 N N 0.419 119.099 118.700 -0.034 0.000 2.214 60 N HA 0.260 4.998 4.740 -0.002 0.000 0.214 60 N C 0.612 176.091 175.510 -0.053 0.000 1.132 60 N CA 0.450 53.480 53.050 -0.035 0.000 0.856 60 N CB 0.727 39.197 38.487 -0.029 0.000 1.020 60 N HN 0.808 nan 8.380 nan 0.000 0.509 61 G N 0.443 109.197 108.800 -0.077 0.000 2.572 61 G HA2 0.089 4.047 3.960 -0.002 0.000 0.261 61 G HA3 0.089 4.047 3.960 -0.002 0.000 0.261 61 G C 0.966 175.776 174.900 -0.150 0.000 1.197 61 G CA -0.342 44.690 45.100 -0.115 0.000 0.870 61 G HN -0.012 nan 8.290 nan 0.000 0.548 62 K N 0.602 120.889 120.400 -0.189 0.000 2.044 62 K HA -0.193 4.125 4.320 -0.002 0.000 0.210 62 K C 2.876 179.143 176.600 -0.555 0.000 1.049 62 K CA 1.515 57.647 56.287 -0.259 0.000 0.927 62 K CB -0.265 32.110 32.500 -0.209 0.000 0.713 62 K HN 0.473 nan 8.250 nan 0.000 0.443 63 A N 2.050 124.395 122.820 -0.792 0.000 1.958 63 A HA -0.263 4.055 4.320 -0.002 0.000 0.221 63 A C 2.011 179.472 177.584 -0.206 0.000 1.178 63 A CA 1.980 53.506 52.037 -0.852 0.000 0.642 63 A CB -0.547 18.057 19.000 -0.660 0.000 0.816 63 A HN 0.346 nan 8.150 nan 0.000 0.453 64 N N -0.266 118.360 118.700 -0.124 0.000 2.258 64 N HA -0.059 4.679 4.740 -0.002 0.000 0.183 64 N C 1.655 177.176 175.510 0.019 0.000 1.029 64 N CA 1.318 54.373 53.050 0.010 0.000 0.857 64 N CB -0.139 38.348 38.487 -0.001 0.000 1.008 64 N HN 0.291 nan 8.380 nan 0.000 0.433 65 I N 1.066 121.627 120.570 -0.015 0.000 2.286 65 I HA -0.114 4.054 4.170 -0.002 0.000 0.248 65 I C 1.401 177.556 176.117 0.063 0.000 1.115 65 I CA 1.072 62.383 61.300 0.019 0.000 1.392 65 I CB -1.117 36.890 38.000 0.012 0.000 1.065 65 I HN 0.036 nan 8.210 nan 0.000 0.418 66 S N 0.543 116.296 115.700 0.088 0.000 2.572 66 S HA 0.129 4.597 4.470 -0.002 0.000 0.228 66 S C 0.341 175.138 174.600 0.329 0.000 0.963 66 S CA -0.313 58.005 58.200 0.196 0.000 0.939 66 S CB -0.364 62.993 63.200 0.260 0.000 0.804 66 S HN 0.377 nan 8.310 nan 0.000 0.480 67 N N 2.146 121.004 118.700 0.263 0.000 2.669 67 N HA -0.168 4.571 4.740 -0.002 0.000 0.266 67 N C -1.256 174.580 175.510 0.543 0.000 1.024 67 N CA 0.607 53.856 53.050 0.332 0.000 0.766 67 N CB -0.945 37.648 38.487 0.177 0.000 0.898 67 N HN 0.352 nan 8.380 nan 0.000 0.548 68 Y N 0.840 121.297 120.300 0.261 0.000 2.411 68 Y HA 0.015 4.564 4.550 -0.002 0.000 0.333 68 Y C 1.330 177.420 175.900 0.317 0.000 1.186 68 Y CA -0.590 57.675 58.100 0.273 0.000 1.381 68 Y CB 0.483 39.126 38.460 0.305 0.000 1.273 68 Y HN 0.253 nan 8.280 nan 0.000 0.546 69 D N 1.205 121.842 120.400 0.396 0.000 2.686 69 D HA -0.221 4.417 4.640 -0.002 0.000 0.235 69 D C 0.820 177.157 176.300 0.062 0.000 1.160 69 D CA 0.395 54.563 54.000 0.279 0.000 0.645 69 D CB -0.309 40.623 40.800 0.220 0.000 1.039 69 D HN 0.531 nan 8.370 nan 0.000 0.423 70 R N 0.258 120.918 120.500 0.268 0.000 2.313 70 R HA -0.044 4.295 4.340 -0.002 0.000 0.199 70 R C 1.816 178.192 176.300 0.127 0.000 0.958 70 R CA 0.420 56.627 56.100 0.178 0.000 1.047 70 R CB -0.397 30.087 30.300 0.307 0.000 0.955 70 R HN 0.653 nan 8.270 nan 0.000 0.481 71 H N -0.884 118.281 119.070 0.158 0.000 2.559 71 H HA 0.057 4.611 4.556 -0.002 0.000 0.273 71 H C 1.314 176.734 175.328 0.155 0.000 1.000 71 H CA 0.426 56.559 56.048 0.142 0.000 1.195 71 H CB -0.182 29.675 29.762 0.159 0.000 1.368 71 H HN 0.142 nan 8.280 nan 0.000 0.592 72 L N 1.246 122.265 121.223 -0.340 0.000 2.592 72 L HA 0.044 4.383 4.340 -0.002 0.000 0.227 72 L C 1.188 178.025 176.870 -0.055 0.000 1.127 72 L CA 0.764 55.495 54.840 -0.182 0.000 0.884 72 L CB 0.195 42.060 42.059 -0.323 0.000 1.065 72 L HN 0.356 nan 8.230 nan 0.000 0.457 73 D N -0.957 119.420 120.400 -0.039 0.000 2.345 73 D HA 0.079 4.718 4.640 -0.002 0.000 0.290 73 D C 0.539 176.836 176.300 -0.005 0.000 1.107 73 D CA -0.019 53.969 54.000 -0.019 0.000 0.836 73 D CB 0.558 41.340 40.800 -0.029 0.000 1.406 73 D HN 0.139 nan 8.370 nan 0.000 0.532 74 I N 2.504 123.077 120.570 0.006 0.000 2.330 74 I HA 0.124 4.292 4.170 -0.002 0.000 0.289 74 I C 0.739 176.834 176.117 -0.036 0.000 1.001 74 I CA -0.651 60.651 61.300 0.002 0.000 1.193 74 I CB 1.802 39.821 38.000 0.032 0.000 1.345 74 I HN -0.297 nan 8.210 nan 0.000 0.461 75 D N 4.202 124.575 120.400 -0.046 0.000 2.126 75 D HA -0.189 4.450 4.640 -0.002 0.000 0.190 75 D C 1.974 178.193 176.300 -0.135 0.000 1.001 75 D CA 1.595 55.534 54.000 -0.101 0.000 0.841 75 D CB 0.200 41.031 40.800 0.051 0.000 0.949 75 D HN 0.359 nan 8.370 nan 0.000 0.446 76 L N 0.230 121.427 121.223 -0.044 0.000 2.191 76 L HA -0.124 4.214 4.340 -0.002 0.000 0.212 76 L C 2.165 179.042 176.870 0.013 0.000 1.103 76 L CA 0.955 55.784 54.840 -0.018 0.000 0.769 76 L CB -0.594 41.440 42.059 -0.042 0.000 0.908 76 L HN 0.056 nan 8.230 nan 0.000 0.438 77 L N -1.451 119.769 121.223 -0.006 0.000 2.209 77 L HA 0.102 4.441 4.340 -0.002 0.000 0.207 77 L C 2.507 179.468 176.870 0.152 0.000 1.094 77 L CA 1.449 56.311 54.840 0.037 0.000 0.790 77 L CB -1.216 40.855 42.059 0.020 0.000 0.932 77 L HN 0.184 nan 8.230 nan 0.000 0.447 78 A N -0.810 122.005 122.820 -0.007 0.000 1.902 78 A HA -0.241 4.077 4.320 -0.002 0.000 0.217 78 A C 2.324 179.863 177.584 -0.076 0.000 1.181 78 A CA 1.805 53.813 52.037 -0.048 0.000 0.623 78 A CB -0.474 18.099 19.000 -0.712 0.000 0.818 78 A HN 0.480 nan 8.150 nan 0.000 0.443 79 E N -1.284 118.795 120.200 -0.202 0.000 2.106 79 E HA -0.259 4.090 4.350 -0.002 0.000 0.192 79 E C 1.831 178.558 176.600 0.211 0.000 0.984 79 E CA 1.192 57.640 56.400 0.081 0.000 0.806 79 E CB -0.259 29.532 29.700 0.153 0.000 0.750 79 E HN 0.793 nan 8.360 nan 0.000 0.458 80 H N 0.739 119.914 119.070 0.175 0.000 2.319 80 H HA -0.172 4.383 4.556 -0.002 0.000 0.297 80 H C 2.144 177.606 175.328 0.224 0.000 1.097 80 H CA 2.561 58.764 56.048 0.259 0.000 1.285 80 H CB -0.227 29.720 29.762 0.310 0.000 1.368 80 H HN 0.351 nan 8.280 nan 0.000 0.495 81 I N -2.315 118.448 120.570 0.322 0.000 2.756 81 I HA -0.107 4.061 4.170 -0.002 0.000 0.262 81 I C 1.458 177.684 176.117 0.183 0.000 1.225 81 I CA 1.162 62.590 61.300 0.214 0.000 1.472 81 I CB -0.170 37.831 38.000 0.002 0.000 1.094 81 I HN 0.197 nan 8.210 nan 0.000 0.454 82 M N 0.313 120.021 119.600 0.180 0.000 2.509 82 M HA 0.191 4.670 4.480 -0.002 0.000 0.250 82 M C 0.545 176.889 176.300 0.073 0.000 1.132 82 M CA 0.238 55.644 55.300 0.178 0.000 1.080 82 M CB -0.683 32.102 32.600 0.309 0.000 1.408 82 M HN 0.158 nan 8.290 nan 0.000 0.484 83 R N 1.349 121.841 120.500 -0.015 0.000 2.494 83 R HA -0.070 4.268 4.340 -0.002 0.000 0.291 83 R C -1.646 174.540 176.300 -0.191 0.000 0.953 83 R CA -0.515 55.498 56.100 -0.146 0.000 1.098 83 R CB -0.378 29.708 30.300 -0.358 0.000 0.911 83 R HN 0.031 nan 8.270 nan 0.000 0.407 84 P HA -0.140 nan 4.420 nan 0.000 0.216 84 P C 0.509 177.652 177.300 -0.261 0.000 1.150 84 P CA 1.187 64.246 63.100 -0.069 0.000 0.837 84 P CB 0.302 32.080 31.700 0.130 0.000 0.786 85 E N -1.242 118.541 120.200 -0.695 0.000 2.267 85 E HA -0.132 4.217 4.350 -0.002 0.000 0.197 85 E C 1.828 178.078 176.600 -0.584 0.000 0.998 85 E CA 0.938 56.712 56.400 -1.043 0.000 0.830 85 E CB -0.571 28.451 29.700 -1.129 0.000 0.751 85 E HN 0.321 nan 8.360 nan 0.000 0.491 86 I N -1.040 119.255 120.570 -0.459 0.000 2.681 86 I HA -0.121 4.047 4.170 -0.002 0.000 0.247 86 I C 1.931 177.791 176.117 -0.429 0.000 1.091 86 I CA 0.206 61.264 61.300 -0.404 0.000 1.442 86 I CB -0.076 37.721 38.000 -0.339 0.000 1.219 86 I HN -0.054 nan 8.210 nan 0.000 0.451 87 V N 1.355 121.060 119.914 -0.349 0.000 2.332 87 V HA -0.316 3.802 4.120 -0.002 0.000 0.248 87 V C 2.006 177.948 176.094 -0.254 0.000 1.055 87 V CA 2.086 64.202 62.300 -0.306 0.000 1.038 87 V CB -0.706 31.030 31.823 -0.146 0.000 0.651 87 V HN 0.408 nan 8.190 nan 0.000 0.450 88 D N -0.438 119.847 120.400 -0.192 0.000 2.144 88 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 88 D C 2.417 178.545 176.300 -0.287 0.000 0.984 88 D CA 1.121 55.026 54.000 -0.158 0.000 0.834 88 D CB -0.226 40.552 40.800 -0.037 0.000 0.955 88 D HN 0.405 nan 8.370 nan 0.000 0.465 89 R N 0.195 120.426 120.500 -0.448 0.000 2.073 89 R HA -0.012 4.326 4.340 -0.002 0.000 0.229 89 R C 2.403 178.437 176.300 -0.442 0.000 1.120 89 R CA 0.506 56.144 56.100 -0.771 0.000 0.967 89 R CB -0.275 29.391 30.300 -1.056 0.000 0.862 89 R HN 0.062 nan 8.270 nan 0.000 0.436 90 V N 0.302 119.971 119.914 -0.409 0.000 2.343 90 V HA -0.161 3.958 4.120 -0.002 0.000 0.247 90 V C 2.380 178.317 176.094 -0.262 0.000 1.051 90 V CA 2.107 64.176 62.300 -0.384 0.000 1.036 90 V CB -0.919 30.554 31.823 -0.585 0.000 0.654 90 V HN 0.544 nan 8.190 nan 0.000 0.451 91 G N -0.305 108.360 108.800 -0.225 0.000 2.450 91 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.220 91 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.220 91 G C 1.722 176.573 174.900 -0.082 0.000 1.130 91 G CA 1.201 46.225 45.100 -0.126 0.000 0.760 91 G HN 0.550 nan 8.290 nan 0.000 0.557 92 S N 0.057 115.703 115.700 -0.090 0.000 2.474 92 S HA 0.023 4.491 4.470 -0.002 0.000 0.235 92 S C 1.946 176.544 174.600 -0.005 0.000 0.997 92 S CA 0.497 58.689 58.200 -0.013 0.000 0.949 92 S CB 0.019 63.254 63.200 0.058 0.000 0.766 92 S HN 0.169 nan 8.310 nan 0.000 0.517 93 L N 0.550 121.726 121.223 -0.080 0.000 2.269 93 L HA 0.368 4.707 4.340 -0.002 0.000 0.200 93 L C 1.580 178.440 176.870 -0.016 0.000 1.069 93 L CA 1.181 55.938 54.840 -0.137 0.000 0.804 93 L CB -0.418 41.364 42.059 -0.460 0.000 0.987 93 L HN 0.391 nan 8.230 nan 0.000 0.468 94 I N -3.606 116.961 120.570 -0.004 0.000 4.050 94 I HA 0.691 4.860 4.170 -0.002 0.000 0.327 94 I C 0.391 176.575 176.117 0.111 0.000 1.473 94 I CA -0.152 61.231 61.300 0.140 0.000 1.124 94 I CB 0.328 38.471 38.000 0.238 0.000 1.129 94 I HN 0.145 nan 8.210 nan 0.000 0.428 95 G N 1.749 110.577 108.800 0.047 0.000 2.617 95 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.686 95 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.686 95 G C -0.298 174.607 174.900 0.009 0.000 1.214 95 G CA -0.771 44.352 45.100 0.039 0.000 0.796 95 G HN 0.171 nan 8.290 nan 0.000 0.654 96 R N 0.211 120.716 120.500 0.009 0.000 2.276 96 R HA 0.106 4.445 4.340 -0.002 0.000 0.203 96 R C 1.070 177.378 176.300 0.014 0.000 1.017 96 R CA 0.450 56.550 56.100 -0.000 0.000 1.010 96 R CB 0.019 30.319 30.300 0.001 0.000 0.900 96 R HN 0.436 nan 8.270 nan 0.000 0.469 97 N N 1.065 119.781 118.700 0.027 0.000 3.034 97 N HA 0.090 4.829 4.740 -0.002 0.000 0.265 97 N C -0.849 174.679 175.510 0.029 0.000 1.166 97 N CA 0.136 53.208 53.050 0.036 0.000 1.081 97 N CB 0.437 38.956 38.487 0.054 0.000 1.378 97 N HN 0.115 nan 8.380 nan 0.000 0.520 98 L N 1.664 122.909 121.223 0.037 0.000 2.307 98 L HA 0.404 4.742 4.340 -0.002 0.000 0.282 98 L C -0.419 176.504 176.870 0.088 0.000 1.051 98 L CA -0.785 54.094 54.840 0.066 0.000 0.804 98 L CB 1.222 43.324 42.059 0.072 0.000 1.197 98 L HN 0.056 nan 8.230 nan 0.000 0.431 99 L N 3.361 124.643 121.223 0.099 0.000 2.333 99 L HA 0.359 4.697 4.340 -0.002 0.000 0.280 99 L C -0.597 176.305 176.870 0.054 0.000 1.004 99 L CA -0.145 54.734 54.840 0.065 0.000 0.820 99 L CB 1.547 43.630 42.059 0.039 0.000 1.247 99 L HN 0.594 nan 8.230 nan 0.000 0.416 100 C N 5.835 125.067 119.300 -0.112 0.000 2.223 100 C HA 0.367 4.825 4.460 -0.002 0.000 0.324 100 C C 1.030 175.896 174.990 -0.206 0.000 1.196 100 C CA -0.621 58.113 59.018 -0.473 0.000 1.628 100 C CB -0.602 26.723 27.740 -0.691 0.000 2.229 100 C HN 0.937 nan 8.230 nan 0.000 0.486 101 W N 6.065 127.221 121.300 -0.240 0.000 3.211 101 W HA 0.324 4.982 4.660 -0.003 0.000 0.292 101 W C 0.369 176.945 176.519 0.095 0.000 1.268 101 W CA -0.348 56.997 57.345 -0.001 0.000 1.702 101 W CB -0.381 29.042 29.460 -0.061 0.000 1.092 101 W HN 0.737 nan 8.180 nan 0.000 0.643 102 R N 1.391 121.372 120.500 -0.864 0.000 2.687 102 R HA 0.325 4.664 4.340 -0.002 0.000 0.265 102 R C -1.676 174.145 176.300 -0.799 0.000 1.048 102 R CA 0.053 55.687 56.100 -0.778 0.000 0.884 102 R CB 1.194 30.668 30.300 -1.376 0.000 1.258 102 R HN -0.021 nan 8.270 nan 0.000 0.469 103 S N 1.241 116.629 115.700 -0.521 0.000 2.556 103 S HA 0.687 5.155 4.470 -0.002 0.000 0.271 103 S C -1.377 172.938 174.600 -0.474 0.000 1.135 103 S CA -0.670 57.160 58.200 -0.615 0.000 0.858 103 S CB 2.133 65.071 63.200 -0.436 0.000 1.114 103 S HN 0.751 nan 8.310 nan 0.000 0.468 104 E N 0.877 120.670 120.200 -0.677 0.000 2.416 104 E HA 0.565 4.913 4.350 -0.002 0.000 0.280 104 E C -1.831 174.373 176.600 -0.660 0.000 1.055 104 E CA -1.010 55.094 56.400 -0.493 0.000 0.825 104 E CB 0.592 29.813 29.700 -0.797 0.000 1.312 104 E HN 0.443 nan 8.360 nan 0.000 0.452 105 F N 0.330 120.062 119.950 -0.362 0.000 2.425 105 F HA 0.542 5.068 4.527 -0.002 0.000 0.331 105 F C -0.436 175.043 175.800 -0.535 0.000 1.085 105 F CA -0.760 57.040 58.000 -0.334 0.000 1.028 105 F CB 1.158 40.112 39.000 -0.076 0.000 1.177 105 F HN 0.344 nan 8.300 nan 0.000 0.487 106 F N 2.962 122.910 119.950 -0.003 0.000 2.564 106 F HA 0.434 4.960 4.527 -0.003 0.000 0.368 106 F C -2.568 173.270 175.800 0.064 0.000 1.127 106 F CA -2.389 55.652 58.000 0.068 0.000 1.170 106 F CB 0.740 39.821 39.000 0.135 0.000 1.397 106 F HN 0.150 nan 8.300 nan 0.000 0.493 107 P HA 0.428 nan 4.420 nan 0.000 0.279 107 P C -1.120 176.127 177.300 -0.089 0.000 1.252 107 P CA -0.797 62.309 63.100 0.010 0.000 0.811 107 P CB 1.311 33.001 31.700 -0.017 0.000 1.035 108 K N 1.366 121.581 120.400 -0.309 0.000 2.553 108 K HA 0.480 4.798 4.320 -0.002 0.000 0.250 108 K C -1.632 174.820 176.600 -0.245 0.000 0.953 108 K CA -0.505 55.699 56.287 -0.138 0.000 0.800 108 K CB 0.864 33.429 32.500 0.109 0.000 1.243 108 K HN 0.302 nan 8.250 nan 0.000 0.435 109 Y N 0.417 120.826 120.300 0.181 0.000 2.598 109 Y HA 0.302 4.851 4.550 -0.002 0.000 0.340 109 Y C 0.094 175.689 175.900 -0.509 0.000 1.038 109 Y CA -0.874 57.198 58.100 -0.047 0.000 1.100 109 Y CB 1.172 39.638 38.460 0.010 0.000 1.281 109 Y HN 0.428 nan 8.280 nan 0.000 0.488 110 Q N 1.038 120.409 119.800 -0.714 0.000 2.283 110 Q HA 0.185 4.524 4.340 -0.002 0.000 0.301 110 Q C 0.897 176.795 176.000 -0.171 0.000 1.063 110 Q CA 1.776 57.168 55.803 -0.685 0.000 0.952 110 Q CB 0.299 28.877 28.738 -0.267 0.000 1.166 110 Q HN 1.046 nan 8.270 nan 0.000 0.381 111 G N 4.316 113.086 108.800 -0.050 0.000 2.279 111 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.223 111 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.223 111 G C -0.311 174.622 174.900 0.054 0.000 1.015 111 G CA 0.057 45.171 45.100 0.022 0.000 0.621 111 G HN 0.656 nan 8.290 nan 0.000 0.506 112 D N 2.267 122.712 120.400 0.075 0.000 2.455 112 D HA 0.421 5.060 4.640 -0.002 0.000 0.241 112 D C 0.894 177.246 176.300 0.086 0.000 1.138 112 D CA 0.502 54.560 54.000 0.098 0.000 0.877 112 D CB 0.673 41.551 40.800 0.130 0.000 1.187 112 D HN 0.606 nan 8.370 nan 0.000 0.451 113 E N 0.211 120.444 120.200 0.056 0.000 2.342 113 E HA 0.487 4.835 4.350 -0.002 0.000 0.257 113 E C 0.837 177.442 176.600 0.009 0.000 1.150 113 E CA -0.834 55.583 56.400 0.028 0.000 0.926 113 E CB 0.861 30.568 29.700 0.011 0.000 1.074 113 E HN 0.444 nan 8.360 nan 0.000 0.449 114 G N 0.022 108.807 108.800 -0.025 0.000 2.504 114 G HA2 0.317 4.276 3.960 -0.002 0.000 0.257 114 G HA3 0.317 4.276 3.960 -0.002 0.000 0.257 114 G C -0.555 174.289 174.900 -0.093 0.000 1.451 114 G CA -0.131 44.928 45.100 -0.068 0.000 1.059 114 G HN 0.391 nan 8.290 nan 0.000 0.550 115 T N -0.295 114.167 114.554 -0.154 0.000 2.909 115 T HA 0.406 4.755 4.350 -0.002 0.000 0.299 115 T C -1.040 173.512 174.700 -0.247 0.000 1.073 115 T CA -0.411 61.578 62.100 -0.184 0.000 0.999 115 T CB 2.194 70.954 68.868 -0.180 0.000 1.098 115 T HN 0.451 nan 8.240 nan 0.000 0.477 116 D N 0.039 120.317 120.400 -0.204 0.000 2.383 116 D HA 0.238 4.877 4.640 -0.002 0.000 0.248 116 D C -0.432 175.783 176.300 -0.142 0.000 1.170 116 D CA -0.721 53.164 54.000 -0.191 0.000 0.977 116 D CB 0.708 41.469 40.800 -0.066 0.000 1.120 116 D HN 0.417 nan 8.370 nan 0.000 0.481 117 W N 2.101 123.382 121.300 -0.031 0.000 2.347 117 W HA 0.148 4.806 4.660 -0.003 0.000 0.333 117 W C 0.886 177.409 176.519 0.006 0.000 1.383 117 W CA 0.366 57.672 57.345 -0.065 0.000 1.283 117 W CB 0.053 29.459 29.460 -0.090 0.000 1.253 117 W HN 0.250 nan 8.180 nan 0.000 0.563 118 H N 0.338 119.401 119.070 -0.012 0.000 2.932 118 H HA 0.366 4.921 4.556 -0.002 0.000 0.307 118 H C -1.607 173.707 175.328 -0.024 0.000 1.391 118 H CA -1.288 54.738 56.048 -0.038 0.000 1.130 118 H CB 0.867 30.573 29.762 -0.094 0.000 1.836 118 H HN 0.470 nan 8.280 nan 0.000 0.522 119 Q N 0.946 120.746 119.800 -0.001 0.000 2.339 119 Q HA 0.643 4.982 4.340 -0.002 0.000 0.268 119 Q C -0.513 175.571 176.000 0.140 0.000 1.027 119 Q CA -0.929 54.884 55.803 0.017 0.000 0.759 119 Q CB 2.596 31.370 28.738 0.060 0.000 1.244 119 Q HN 0.719 nan 8.270 nan 0.000 0.464 120 A N 1.978 124.903 122.820 0.175 0.000 2.386 120 A HA 0.713 5.031 4.320 -0.002 0.000 0.248 120 A C -0.283 177.407 177.584 0.177 0.000 1.082 120 A CA 0.032 52.224 52.037 0.258 0.000 0.789 120 A CB 0.516 19.706 19.000 0.317 0.000 1.025 120 A HN 0.762 nan 8.150 nan 0.000 0.490 121 A N 0.087 123.008 122.820 0.169 0.000 2.346 121 A HA 0.693 5.011 4.320 -0.002 0.000 0.313 121 A C 0.759 178.361 177.584 0.030 0.000 1.140 121 A CA 0.190 52.272 52.037 0.075 0.000 0.826 121 A CB 0.675 19.800 19.000 0.209 0.000 1.332 121 A HN 1.443 nan 8.150 nan 0.000 0.457 122 T N -1.647 112.788 114.554 -0.199 0.000 3.186 122 T HA 0.388 4.736 4.350 -0.002 0.000 0.257 122 T C -0.299 174.328 174.700 -0.121 0.000 1.029 122 T CA -0.119 61.916 62.100 -0.109 0.000 0.916 122 T CB -0.895 67.873 68.868 -0.168 0.000 1.041 122 T HN 0.245 nan 8.240 nan 0.000 0.562 123 F N 2.406 122.421 119.950 0.108 0.000 2.410 123 F HA 0.592 5.118 4.527 -0.002 0.000 0.334 123 F C 1.086 176.992 175.800 0.176 0.000 1.134 123 F CA -1.440 56.629 58.000 0.115 0.000 1.227 123 F CB 0.373 39.419 39.000 0.077 0.000 1.194 123 F HN 0.178 nan 8.300 nan 0.000 0.571 124 A N 1.841 124.905 122.820 0.407 0.000 2.409 124 A HA 0.129 4.448 4.320 -0.002 0.000 0.262 124 A C 1.255 179.013 177.584 0.290 0.000 1.113 124 A CA -0.186 52.057 52.037 0.344 0.000 0.790 124 A CB -0.419 18.746 19.000 0.276 0.000 1.046 124 A HN 1.069 nan 8.150 nan 0.000 0.496 125 H N 2.825 121.994 119.070 0.164 0.000 2.319 125 H HA -0.166 4.389 4.556 -0.002 0.000 0.299 125 H C 2.145 177.496 175.328 0.038 0.000 1.092 125 H CA 1.584 57.696 56.048 0.106 0.000 1.302 125 H CB 0.224 30.049 29.762 0.106 0.000 1.373 125 H HN 0.774 nan 8.280 nan 0.000 0.497 126 A N -0.318 122.547 122.820 0.074 0.000 1.978 126 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 126 A C 2.326 179.879 177.584 -0.052 0.000 1.170 126 A CA 2.347 54.344 52.037 -0.067 0.000 0.636 126 A CB -0.610 18.322 19.000 -0.113 0.000 0.810 126 A HN 0.704 nan 8.150 nan 0.000 0.448 127 T N -6.710 107.816 114.554 -0.046 0.000 2.958 127 T HA 0.441 4.790 4.350 -0.002 0.000 0.256 127 T C 1.403 176.091 174.700 -0.019 0.000 0.983 127 T CA 1.019 63.080 62.100 -0.066 0.000 0.924 127 T CB 0.393 69.166 68.868 -0.159 0.000 1.136 127 T HN 1.746 nan 8.240 nan 0.000 0.506 128 G N 2.021 110.845 108.800 0.040 0.000 2.162 128 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.260 128 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.260 128 G C -0.033 174.903 174.900 0.060 0.000 0.976 128 G CA 0.232 45.338 45.100 0.011 0.000 0.655 128 G HN 0.681 nan 8.290 nan 0.000 0.533 129 K N 1.645 122.124 120.400 0.133 0.000 2.326 129 K HA 0.366 4.684 4.320 -0.002 0.000 0.275 129 K C -2.148 174.706 176.600 0.422 0.000 1.018 129 K CA -1.221 55.199 56.287 0.221 0.000 0.962 129 K CB 1.040 33.640 32.500 0.166 0.000 0.953 129 K HN 0.134 nan 8.250 nan 0.000 0.475 130 P HA 0.044 nan 4.420 nan 0.000 0.282 130 P C -0.737 176.621 177.300 0.096 0.000 1.262 130 P CA -0.004 63.252 63.100 0.260 0.000 0.773 130 P CB 1.030 32.846 31.700 0.193 0.000 0.879 131 Q N 1.856 121.640 119.800 -0.026 0.000 2.424 131 Q HA 0.178 4.517 4.340 -0.002 0.000 0.204 131 Q C 0.383 176.027 176.000 -0.592 0.000 0.933 131 Q CA 0.592 56.276 55.803 -0.199 0.000 0.929 131 Q CB 0.339 29.003 28.738 -0.124 0.000 1.037 131 Q HN 0.464 nan 8.270 nan 0.000 0.511 132 I N 1.130 121.399 120.570 -0.502 0.000 2.533 132 I HA 0.354 4.522 4.170 -0.002 0.000 0.290 132 I C -0.932 175.012 176.117 -0.288 0.000 1.056 132 I CA -0.751 60.215 61.300 -0.557 0.000 1.057 132 I CB 2.127 39.758 38.000 -0.614 0.000 1.240 132 I HN -0.014 nan 8.210 nan 0.000 0.423 133 I N 5.227 125.654 120.570 -0.238 0.000 2.500 133 I HA 0.246 4.415 4.170 -0.002 0.000 0.286 133 I C -0.856 175.250 176.117 -0.019 0.000 1.063 133 I CA -0.479 60.777 61.300 -0.074 0.000 1.062 133 I CB 1.718 39.670 38.000 -0.079 0.000 1.223 133 I HN 0.483 nan 8.210 nan 0.000 0.435 134 W N 7.582 128.823 121.300 -0.099 0.000 2.375 134 W HA 0.490 5.148 4.660 -0.003 0.000 0.336 134 W C -1.770 174.751 176.519 0.003 0.000 1.160 134 W CA -1.464 55.871 57.345 -0.016 0.000 1.266 134 W CB 0.032 29.561 29.460 0.115 0.000 1.195 134 W HN 0.233 nan 8.180 nan 0.000 0.599 135 P HA 0.178 nan 4.420 nan 0.000 0.272 135 P C -0.673 176.734 177.300 0.178 0.000 1.223 135 P CA -0.023 63.175 63.100 0.164 0.000 0.784 135 P CB 1.358 33.140 31.700 0.136 0.000 0.923 136 S N 0.231 116.005 115.700 0.123 0.000 2.579 136 S HA 0.394 4.863 4.470 -0.002 0.000 0.272 136 S C -0.634 174.009 174.600 0.071 0.000 1.141 136 S CA -0.926 57.332 58.200 0.096 0.000 0.843 136 S CB 1.285 64.538 63.200 0.088 0.000 1.122 136 S HN 0.303 nan 8.310 nan 0.000 0.468 137 D N 0.832 121.264 120.400 0.054 0.000 2.384 137 D HA 0.230 4.869 4.640 -0.002 0.000 0.244 137 D C 0.177 176.500 176.300 0.039 0.000 1.251 137 D CA 0.066 54.092 54.000 0.043 0.000 0.961 137 D CB 0.426 41.244 40.800 0.030 0.000 1.116 137 D HN 0.676 nan 8.370 nan 0.000 0.484 138 E N -0.795 119.425 120.200 0.033 0.000 2.384 138 E HA 0.289 4.638 4.350 -0.002 0.000 0.266 138 E C 0.946 177.561 176.600 0.025 0.000 1.012 138 E CA 0.939 57.357 56.400 0.030 0.000 0.901 138 E CB 0.384 30.099 29.700 0.026 0.000 0.967 138 E HN 0.572 nan 8.360 nan 0.000 0.435 139 G N 5.098 113.913 108.800 0.025 0.000 4.039 139 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.220 139 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.220 139 G C 0.092 175.005 174.900 0.023 0.000 1.391 139 G CA 0.204 45.316 45.100 0.021 0.000 0.920 139 G HN 0.577 nan 8.290 nan 0.000 0.599 140 R N 2.630 123.143 120.500 0.021 0.000 2.566 140 R HA 0.187 4.525 4.340 -0.002 0.000 0.273 140 R C -1.698 174.621 176.300 0.031 0.000 0.981 140 R CA -0.119 55.993 56.100 0.020 0.000 1.091 140 R CB -0.392 29.917 30.300 0.015 0.000 0.924 140 R HN 0.506 nan 8.270 nan 0.000 0.411 141 P HA 0.138 nan 4.420 nan 0.000 0.274 141 P C -0.962 176.372 177.300 0.056 0.000 1.246 141 P CA -0.400 62.726 63.100 0.044 0.000 0.795 141 P CB 0.738 32.463 31.700 0.041 0.000 1.006 142 A N 2.092 124.955 122.820 0.071 0.000 2.309 142 A HA 0.410 4.729 4.320 -0.002 0.000 0.298 142 A C -0.269 177.371 177.584 0.095 0.000 1.165 142 A CA -0.540 51.557 52.037 0.100 0.000 0.821 142 A CB -0.236 18.827 19.000 0.106 0.000 1.102 142 A HN 0.506 nan 8.150 nan 0.000 0.500 143 F N 2.942 122.829 119.950 -0.106 0.000 2.506 143 F HA 0.370 4.896 4.527 -0.003 0.000 0.351 143 F C 0.964 176.641 175.800 -0.205 0.000 1.136 143 F CA -0.014 57.800 58.000 -0.309 0.000 1.298 143 F CB 0.647 39.248 39.000 -0.665 0.000 1.145 143 F HN 0.531 nan 8.300 nan 0.000 0.593 144 I N 2.076 122.072 120.570 -0.957 0.000 3.813 144 I HA 0.483 4.651 4.170 -0.002 0.000 0.323 144 I C 0.460 176.127 176.117 -0.749 0.000 1.536 144 I CA -0.387 60.542 61.300 -0.619 0.000 1.083 144 I CB -0.109 37.603 38.000 -0.479 0.000 1.265 144 I HN 0.583 nan 8.210 nan 0.000 0.507 145 G N 0.794 108.658 108.800 -1.560 0.000 2.537 145 G HA2 0.500 4.459 3.960 -0.002 0.000 0.273 145 G HA3 0.500 4.459 3.960 -0.002 0.000 0.273 145 G C -0.742 174.311 174.900 0.254 0.000 1.189 145 G CA -0.121 44.582 45.100 -0.662 0.000 0.881 145 G HN 0.178 nan 8.290 nan 0.000 0.535 146 T N 0.245 115.121 114.554 0.536 0.000 3.032 146 T HA 0.362 4.711 4.350 -0.002 0.000 0.312 146 T C -0.302 174.661 174.700 0.438 0.000 1.078 146 T CA -0.752 61.696 62.100 0.581 0.000 1.028 146 T CB 0.696 69.876 68.868 0.521 0.000 1.091 146 T HN 0.285 nan 8.240 nan 0.000 0.457 147 I N 5.061 125.763 120.570 0.220 0.000 2.587 147 I HA 0.168 4.336 4.170 -0.002 0.000 0.284 147 I C 0.897 176.993 176.117 -0.034 0.000 1.134 147 I CA 0.470 61.707 61.300 -0.105 0.000 1.410 147 I CB 0.477 38.322 38.000 -0.258 0.000 1.392 147 I HN 0.657 nan 8.210 nan 0.000 0.545 148 T N 6.553 120.948 114.554 -0.265 0.000 2.771 148 T HA 0.451 4.800 4.350 -0.002 0.000 0.281 148 T C 0.040 174.473 174.700 -0.446 0.000 0.982 148 T CA -0.457 61.388 62.100 -0.425 0.000 0.978 148 T CB 1.854 70.230 68.868 -0.820 0.000 0.930 148 T HN 0.244 nan 8.240 nan 0.000 0.447 149 V N 3.766 123.570 119.914 -0.184 0.000 2.313 149 V HA 0.302 4.420 4.120 -0.002 0.000 0.278 149 V C -0.844 175.248 176.094 -0.003 0.000 1.017 149 V CA -1.046 61.215 62.300 -0.066 0.000 0.823 149 V CB 0.808 32.628 31.823 -0.006 0.000 1.010 149 V HN 0.931 nan 8.190 nan 0.000 0.443 150 W N 4.827 126.069 121.300 -0.096 0.000 2.317 150 W HA 0.482 5.140 4.660 -0.003 0.000 0.327 150 W C 0.376 176.903 176.519 0.015 0.000 1.036 150 W CA -0.120 57.203 57.345 -0.037 0.000 1.419 150 W CB 1.103 30.638 29.460 0.124 0.000 1.253 150 W HN 0.500 nan 8.180 nan 0.000 0.392 151 T N 4.752 119.310 114.554 0.006 0.000 2.806 151 T HA 0.490 4.838 4.350 -0.002 0.000 0.290 151 T C 0.128 174.775 174.700 -0.088 0.000 0.966 151 T CA -0.440 61.738 62.100 0.131 0.000 1.060 151 T CB 1.256 70.346 68.868 0.371 0.000 0.927 151 T HN 0.470 nan 8.240 nan 0.000 0.485 152 A N 3.125 126.058 122.820 0.188 0.000 2.347 152 A HA 0.518 4.836 4.320 -0.002 0.000 0.287 152 A C 0.470 178.195 177.584 0.234 0.000 1.199 152 A CA -0.411 51.715 52.037 0.148 0.000 0.851 152 A CB -0.287 18.900 19.000 0.311 0.000 1.118 152 A HN 0.794 nan 8.150 nan 0.000 0.525 153 F N 1.352 121.164 119.950 -0.230 0.000 2.569 153 F HA 0.124 4.649 4.527 -0.003 0.000 0.295 153 F C 1.515 177.167 175.800 -0.247 0.000 1.115 153 F CA 0.681 58.477 58.000 -0.339 0.000 1.450 153 F CB -0.156 38.322 39.000 -0.870 0.000 1.107 153 F HN 0.438 nan 8.300 nan 0.000 0.563 154 T N -1.550 113.018 114.554 0.023 0.000 2.926 154 T HA 0.309 4.658 4.350 -0.002 0.000 0.289 154 T C -0.821 173.992 174.700 0.188 0.000 1.054 154 T CA -0.579 61.562 62.100 0.069 0.000 1.015 154 T CB 1.116 69.947 68.868 -0.062 0.000 1.167 154 T HN 0.242 nan 8.240 nan 0.000 0.526 155 H N -0.678 118.401 119.070 0.014 0.000 2.707 155 H HA 0.595 5.150 4.556 -0.003 0.000 0.359 155 H C -0.178 175.180 175.328 0.049 0.000 1.113 155 H CA -0.637 55.438 56.048 0.045 0.000 1.422 155 H CB 0.568 30.346 29.762 0.028 0.000 1.443 155 H HN 0.308 nan 8.280 nan 0.000 0.591 156 S N 2.786 118.504 115.700 0.030 0.000 2.594 156 S HA 0.271 4.740 4.470 -0.002 0.000 0.322 156 S C -0.315 174.196 174.600 -0.149 0.000 1.085 156 S CA -0.396 57.774 58.200 -0.050 0.000 1.116 156 S CB 0.084 63.355 63.200 0.119 0.000 0.979 156 S HN 0.907 nan 8.310 nan 0.000 0.465 157 T N 1.534 115.916 114.554 -0.287 0.000 2.905 157 T HA 0.518 4.866 4.350 -0.002 0.000 0.283 157 T C 0.888 175.473 174.700 -0.192 0.000 1.031 157 T CA -0.731 61.234 62.100 -0.225 0.000 1.002 157 T CB 0.998 69.699 68.868 -0.278 0.000 1.200 157 T HN 0.479 nan 8.240 nan 0.000 0.560 158 E N -0.204 119.912 120.200 -0.140 0.000 2.106 158 E HA -0.164 4.184 4.350 -0.002 0.000 0.192 158 E C 2.106 178.621 176.600 -0.141 0.000 0.984 158 E CA 0.871 57.198 56.400 -0.122 0.000 0.806 158 E CB -0.042 29.610 29.700 -0.080 0.000 0.750 158 E HN 0.747 nan 8.360 nan 0.000 0.458 159 Q N 0.775 120.485 119.800 -0.150 0.000 2.170 159 Q HA -0.150 4.189 4.340 -0.002 0.000 0.203 159 Q C 1.635 177.430 176.000 -0.342 0.000 0.976 159 Q CA 1.009 56.714 55.803 -0.163 0.000 0.858 159 Q CB 0.137 28.811 28.738 -0.107 0.000 0.907 159 Q HN 0.066 nan 8.270 nan 0.000 0.433 160 N N -0.491 117.955 118.700 -0.423 0.000 2.494 160 N HA 0.015 4.754 4.740 -0.002 0.000 0.182 160 N C 0.152 175.425 175.510 -0.395 0.000 1.076 160 N CA 1.092 53.770 53.050 -0.619 0.000 0.908 160 N CB 0.563 38.790 38.487 -0.434 0.000 0.967 160 N HN 0.423 nan 8.380 nan 0.000 0.449 161 G N 0.648 109.307 108.800 -0.235 0.000 2.255 161 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.239 161 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.239 161 G C 0.496 175.320 174.900 -0.127 0.000 1.083 161 G CA 0.013 45.043 45.100 -0.117 0.000 0.826 161 G HN 0.517 nan 8.290 nan 0.000 0.493 162 C N -0.469 118.731 119.300 -0.166 0.000 2.745 162 C HA 0.686 5.144 4.460 -0.002 0.000 0.387 162 C C 1.625 176.454 174.990 -0.270 0.000 1.312 162 C CA -1.291 57.601 59.018 -0.209 0.000 2.204 162 C CB -0.219 27.404 27.740 -0.194 0.000 2.686 162 C HN 0.648 nan 8.230 nan 0.000 0.705 163 L N 1.667 122.647 121.223 -0.405 0.000 2.476 163 L HA 0.292 4.631 4.340 -0.002 0.000 0.264 163 L C 0.536 177.185 176.870 -0.367 0.000 1.224 163 L CA 0.540 55.107 54.840 -0.455 0.000 0.821 163 L CB -0.057 41.568 42.059 -0.722 0.000 1.101 163 L HN 0.746 nan 8.230 nan 0.000 0.488 164 Q N 2.107 121.683 119.800 -0.374 0.000 2.304 164 Q HA 0.604 4.942 4.340 -0.002 0.000 0.270 164 Q C -1.505 174.354 176.000 -0.234 0.000 1.035 164 Q CA -0.698 54.927 55.803 -0.296 0.000 0.781 164 Q CB 2.663 31.146 28.738 -0.424 0.000 1.261 164 Q HN 0.281 nan 8.270 nan 0.000 0.444 165 L N 2.801 123.939 121.223 -0.143 0.000 2.333 165 L HA 0.648 4.986 4.340 -0.002 0.000 0.263 165 L C -0.435 176.367 176.870 -0.113 0.000 1.014 165 L CA -0.869 53.820 54.840 -0.252 0.000 0.820 165 L CB 1.868 43.267 42.059 -1.099 0.000 1.352 165 L HN 0.812 nan 8.230 nan 0.000 0.421 166 M N 0.414 119.885 119.600 -0.215 0.000 2.395 166 M HA 0.705 5.183 4.480 -0.002 0.000 0.307 166 M C -2.692 173.548 176.300 -0.100 0.000 1.091 166 M CA -1.670 53.336 55.300 -0.489 0.000 0.919 166 M CB 1.886 33.917 32.600 -0.947 0.000 1.662 166 M HN 0.159 nan 8.290 nan 0.000 0.440 167 P HA 0.386 nan 4.420 nan 0.000 0.273 167 P C 0.224 177.487 177.300 -0.062 0.000 1.258 167 P CA 0.751 63.877 63.100 0.044 0.000 0.802 167 P CB 0.196 31.940 31.700 0.073 0.000 1.040 168 G N -1.213 107.534 108.800 -0.088 0.000 2.856 168 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.674 168 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.674 168 G C -0.171 174.655 174.900 -0.122 0.000 1.519 168 G CA -0.402 44.621 45.100 -0.129 0.000 0.940 168 G HN 0.593 nan 8.290 nan 0.000 0.564 174 N N -0.835 117.870 118.700 0.007 0.000 2.312 174 N HA 0.811 5.550 4.740 -0.002 0.000 0.296 174 N C -1.235 174.316 175.510 0.069 0.000 1.193 174 N CA -0.381 52.684 53.050 0.024 0.000 0.773 174 N CB 1.999 40.482 38.487 -0.006 0.000 1.435 174 N HN 0.546 nan 8.380 nan 0.000 0.484 175 Y N -0.115 120.139 120.300 -0.076 0.000 2.686 175 Y HA 0.647 5.196 4.550 -0.002 0.000 0.330 175 Y C -1.362 174.492 175.900 -0.077 0.000 1.082 175 Y CA -0.980 57.066 58.100 -0.091 0.000 1.158 175 Y CB 1.863 40.268 38.460 -0.091 0.000 1.333 175 Y HN 0.632 nan 8.280 nan 0.000 0.519 176 D N 0.840 120.735 120.400 -0.842 0.000 2.927 176 D HA 0.368 5.007 4.640 -0.002 0.000 0.219 176 D C -1.413 174.547 176.300 -0.567 0.000 1.248 176 D CA 0.525 54.214 54.000 -0.519 0.000 0.861 176 D CB 1.429 42.026 40.800 -0.338 0.000 1.677 176 D HN 0.919 nan 8.370 nan 0.000 0.511 177 E N 0.791 120.827 120.200 -0.274 0.000 0.706 177 E HA 0.272 4.621 4.350 -0.002 0.000 0.354 177 E C -0.202 176.288 176.600 -0.183 0.000 0.731 177 E CA 1.680 57.978 56.400 -0.170 0.000 1.332 177 E CB -1.689 27.935 29.700 -0.126 0.000 0.404 177 E HN 0.894 nan 8.360 nan 0.000 0.359 222 Y N 0.416 120.763 120.300 0.078 0.000 3.018 222 Y HA -0.118 4.430 4.550 -0.003 0.000 0.181 222 Y C -2.435 173.458 175.900 -0.010 0.000 1.542 222 Y CA 0.311 58.446 58.100 0.059 0.000 0.975 222 Y CB -2.244 36.287 38.460 0.118 0.000 1.379 222 Y HN 0.424 nan 8.280 nan 0.000 0.423 223 P HA 0.270 nan 4.420 nan 0.000 0.284 223 P C -0.033 177.234 177.300 -0.055 0.000 1.253 223 P CA -0.500 62.579 63.100 -0.035 0.000 0.800 223 P CB 1.614 33.282 31.700 -0.052 0.000 0.961 224 M N 4.762 124.283 119.600 -0.131 0.000 2.754 224 M HA 0.170 4.649 4.480 -0.002 0.000 0.327 224 M C -1.264 174.970 176.300 -0.109 0.000 1.288 224 M CA -0.817 54.409 55.300 -0.124 0.000 1.324 224 M CB -0.903 31.562 32.600 -0.225 0.000 1.169 224 M HN -0.036 nan 8.290 nan 0.000 0.494 225 V N 5.599 125.482 119.914 -0.052 0.000 2.637 225 V HA 0.305 4.423 4.120 -0.002 0.000 0.296 225 V C 0.117 176.223 176.094 0.020 0.000 1.046 225 V CA -0.113 62.169 62.300 -0.030 0.000 1.066 225 V CB 0.578 32.392 31.823 -0.014 0.000 0.968 225 V HN 0.671 nan 8.190 nan 0.000 0.483 226 L N 5.012 126.266 121.223 0.051 0.000 2.422 226 L HA 0.579 4.917 4.340 -0.002 0.000 0.264 226 L C -0.173 176.784 176.870 0.145 0.000 0.984 226 L CA -0.809 54.101 54.840 0.116 0.000 0.819 226 L CB 2.253 44.420 42.059 0.180 0.000 1.330 226 L HN 0.519 nan 8.230 nan 0.000 0.410 227 K N 1.789 122.279 120.400 0.149 0.000 2.090 227 K HA 0.458 4.777 4.320 -0.002 0.000 0.249 227 K C -2.488 174.220 176.600 0.181 0.000 0.995 227 K CA -1.743 54.639 56.287 0.159 0.000 0.914 227 K CB 0.669 33.245 32.500 0.127 0.000 1.057 227 K HN 0.206 nan 8.250 nan 0.000 0.462 228 P HA -0.043 nan 4.420 nan 0.000 0.264 228 P C 0.408 177.828 177.300 0.200 0.000 1.193 228 P CA 0.915 64.125 63.100 0.183 0.000 0.763 228 P CB 0.516 32.300 31.700 0.141 0.000 0.810 229 G N 1.736 110.694 108.800 0.262 0.000 2.213 229 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.236 229 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.236 229 G C 0.042 175.090 174.900 0.246 0.000 0.991 229 G CA -0.314 44.970 45.100 0.307 0.000 0.629 229 G HN 0.539 nan 8.290 nan 0.000 0.517 230 E N 0.363 120.694 120.200 0.218 0.000 2.283 230 E HA 0.709 5.058 4.350 -0.002 0.000 0.267 230 E C 0.222 176.958 176.600 0.226 0.000 1.045 230 E CA -0.002 56.508 56.400 0.183 0.000 0.884 230 E CB 1.744 31.542 29.700 0.163 0.000 1.106 230 E HN 0.808 nan 8.360 nan 0.000 0.408 231 A N 1.158 124.098 122.820 0.200 0.000 2.566 231 A HA 0.612 4.931 4.320 -0.002 0.000 0.292 231 A C -1.489 176.239 177.584 0.239 0.000 1.112 231 A CA -0.648 51.538 52.037 0.250 0.000 0.707 231 A CB 1.989 21.106 19.000 0.195 0.000 1.302 231 A HN 0.350 nan 8.150 nan 0.000 0.409 232 V N 1.788 121.880 119.914 0.298 0.000 2.604 232 V HA 0.699 4.818 4.120 -0.002 0.000 0.305 232 V C -1.106 175.204 176.094 0.360 0.000 1.043 232 V CA -0.686 61.793 62.300 0.299 0.000 0.888 232 V CB 1.294 33.242 31.823 0.208 0.000 0.995 232 V HN 0.690 nan 8.190 nan 0.000 0.429 233 I N 7.879 128.662 120.570 0.354 0.000 2.404 233 I HA 0.653 4.822 4.170 -0.002 0.000 0.293 233 I C -0.767 175.644 176.117 0.490 0.000 0.992 233 I CA -0.489 60.961 61.300 0.251 0.000 1.149 233 I CB 1.517 39.607 38.000 0.151 0.000 1.315 233 I HN 0.748 nan 8.210 nan 0.000 0.446 234 F N 2.340 122.436 119.950 0.244 0.000 2.693 234 F HA 0.501 5.026 4.527 -0.003 0.000 0.309 234 F C -1.533 174.405 175.800 0.229 0.000 1.129 234 F CA -1.501 56.659 58.000 0.266 0.000 0.948 234 F CB 0.524 39.606 39.000 0.137 0.000 1.315 234 F HN 0.277 nan 8.300 nan 0.000 0.447 235 W N 2.252 123.806 121.300 0.424 0.000 2.210 235 W HA 0.340 4.999 4.660 -0.002 0.000 0.330 235 W C 1.686 178.398 176.519 0.322 0.000 1.334 235 W CA 0.493 58.025 57.345 0.312 0.000 1.227 235 W CB 1.452 31.069 29.460 0.262 0.000 1.178 235 W HN 0.833 nan 8.180 nan 0.000 0.560 236 S N 0.806 116.797 115.700 0.485 0.000 2.420 236 S HA -0.313 4.155 4.470 -0.002 0.000 0.237 236 S C 1.228 176.030 174.600 0.338 0.000 1.023 236 S CA 1.656 60.075 58.200 0.365 0.000 0.991 236 S CB -0.359 63.000 63.200 0.265 0.000 0.792 236 S HN 0.697 nan 8.310 nan 0.000 0.488 237 N N 0.868 119.746 118.700 0.297 0.000 2.268 237 N HA 0.056 4.795 4.740 -0.002 0.000 0.204 237 N C -0.569 175.047 175.510 0.176 0.000 1.124 237 N CA 0.003 53.161 53.050 0.180 0.000 0.838 237 N CB -0.533 37.994 38.487 0.068 0.000 0.994 237 N HN 0.186 nan 8.380 nan 0.000 0.489 238 T N 2.038 116.745 114.554 0.255 0.000 2.930 238 T HA 0.050 4.398 4.350 -0.002 0.000 0.306 238 T C 0.488 175.259 174.700 0.118 0.000 1.045 238 T CA -0.310 61.899 62.100 0.182 0.000 1.134 238 T CB 0.560 69.567 68.868 0.232 0.000 0.961 238 T HN 0.170 nan 8.240 nan 0.000 0.545 239 M N 5.858 125.503 119.600 0.074 0.000 2.327 239 M HA 0.077 4.555 4.480 -0.002 0.000 0.353 239 M C -0.014 176.384 176.300 0.164 0.000 1.539 239 M CA 0.597 55.939 55.300 0.070 0.000 1.039 239 M CB -0.508 32.094 32.600 0.003 0.000 1.967 239 M HN 0.811 nan 8.290 nan 0.000 0.459 240 H N 2.993 122.047 119.070 -0.027 0.000 2.981 240 H HA 0.889 5.444 4.556 -0.002 0.000 0.327 240 H C -2.169 172.943 175.328 -0.359 0.000 1.342 240 H CA -0.717 55.254 56.048 -0.130 0.000 1.123 240 H CB 0.339 29.833 29.762 -0.446 0.000 1.851 240 H HN 0.760 nan 8.280 nan 0.000 0.531 241 A N 0.732 123.079 122.820 -0.788 0.000 2.524 241 A HA 0.795 5.113 4.320 -0.002 0.000 0.289 241 A C -0.974 176.294 177.584 -0.528 0.000 1.248 241 A CA -0.176 51.339 52.037 -0.870 0.000 0.712 241 A CB 1.391 19.416 19.000 -1.626 0.000 1.312 241 A HN 1.410 nan 8.150 nan 0.000 0.441 242 S N -0.900 114.548 115.700 -0.420 0.000 2.537 242 S HA 0.669 5.138 4.470 -0.002 0.000 0.270 242 S C -1.030 173.433 174.600 -0.229 0.000 1.142 242 S CA -0.629 57.403 58.200 -0.280 0.000 0.870 242 S CB 0.524 63.619 63.200 -0.175 0.000 1.112 242 S HN 0.760 nan 8.310 nan 0.000 0.466 243 L N 2.492 123.606 121.223 -0.183 0.000 2.439 243 L HA 0.551 4.889 4.340 -0.002 0.000 0.261 243 L C -1.906 174.921 176.870 -0.073 0.000 1.153 243 L CA -2.246 52.517 54.840 -0.128 0.000 0.808 243 L CB 0.880 42.868 42.059 -0.117 0.000 1.126 243 L HN 0.532 nan 8.230 nan 0.000 0.460 244 P HA 0.009 nan 4.420 nan 0.000 0.276 244 P C -1.227 176.111 177.300 0.062 0.000 1.252 244 P CA -0.244 62.868 63.100 0.020 0.000 0.802 244 P CB 0.654 32.366 31.700 0.019 0.000 1.035 245 H N 1.419 120.495 119.070 0.009 0.000 2.690 245 H HA 0.216 4.771 4.556 -0.002 0.000 0.289 245 H C 0.194 175.542 175.328 0.034 0.000 1.089 245 H CA 0.126 56.188 56.048 0.024 0.000 1.299 245 H CB -0.125 29.670 29.762 0.055 0.000 1.405 245 H HN 0.294 nan 8.280 nan 0.000 0.463 246 T N 1.507 116.195 114.554 0.222 0.000 3.248 246 T HA 0.359 4.708 4.350 -0.002 0.000 0.271 246 T C 0.972 175.784 174.700 0.186 0.000 1.005 246 T CA -0.169 62.041 62.100 0.184 0.000 0.902 246 T CB 0.259 69.171 68.868 0.074 0.000 1.102 246 T HN 0.499 nan 8.240 nan 0.000 0.548 247 G N 1.664 110.650 108.800 0.310 0.000 2.641 247 G HA2 0.550 4.509 3.960 -0.002 0.000 0.239 247 G HA3 0.550 4.509 3.960 -0.002 0.000 0.239 247 G C -0.030 175.048 174.900 0.297 0.000 1.402 247 G CA -0.369 44.873 45.100 0.238 0.000 1.046 247 G HN 0.575 nan 8.290 nan 0.000 0.565 248 S N -1.162 114.694 115.700 0.259 0.000 2.617 248 S HA 0.256 4.724 4.470 -0.002 0.000 0.269 248 S C 0.905 175.630 174.600 0.208 0.000 1.292 248 S CA -0.375 57.941 58.200 0.193 0.000 1.010 248 S CB 1.709 65.001 63.200 0.153 0.000 0.944 248 S HN 0.526 nan 8.310 nan 0.000 0.536 249 K N 0.335 120.814 120.400 0.132 0.000 2.283 249 K HA -0.049 4.269 4.320 -0.002 0.000 0.202 249 K C 1.817 178.519 176.600 0.171 0.000 1.048 249 K CA 1.457 57.807 56.287 0.106 0.000 0.948 249 K CB -0.471 32.065 32.500 0.060 0.000 0.742 249 K HN 0.901 nan 8.250 nan 0.000 0.458 250 T N -1.814 112.855 114.554 0.191 0.000 3.081 250 T HA -0.034 4.314 4.350 -0.002 0.000 0.250 250 T C 0.517 175.413 174.700 0.326 0.000 1.100 250 T CA 0.029 62.270 62.100 0.235 0.000 1.038 250 T CB 0.018 68.988 68.868 0.170 0.000 0.962 250 T HN -0.073 nan 8.240 nan 0.000 0.516 251 D N 2.128 122.726 120.400 0.328 0.000 2.522 251 D HA 0.185 4.824 4.640 -0.002 0.000 0.218 251 D C -0.419 176.159 176.300 0.463 0.000 1.149 251 D CA -1.053 53.150 54.000 0.339 0.000 0.981 251 D CB -0.542 40.441 40.800 0.305 0.000 1.041 251 D HN 0.597 nan 8.370 nan 0.000 0.518 252 Y N 0.814 121.354 120.300 0.400 0.000 2.320 252 Y HA 0.560 5.108 4.550 -0.002 0.000 0.324 252 Y C 0.001 176.061 175.900 0.267 0.000 1.190 252 Y CA -1.256 57.070 58.100 0.376 0.000 1.215 252 Y CB 0.823 39.573 38.460 0.483 0.000 1.221 252 Y HN 0.009 nan 8.280 nan 0.000 0.486 253 R N 4.682 125.288 120.500 0.176 0.000 2.393 253 R HA 0.537 4.876 4.340 -0.002 0.000 0.310 253 R C -1.926 174.465 176.300 0.153 0.000 0.968 253 R CA -0.859 55.287 56.100 0.076 0.000 0.867 253 R CB 1.478 31.817 30.300 0.065 0.000 1.124 253 R HN 1.011 nan 8.270 nan 0.000 0.450 254 M N 3.195 122.844 119.600 0.082 0.000 2.142 254 M HA 0.462 4.940 4.480 -0.002 0.000 0.299 254 M C -1.151 174.959 176.300 -0.318 0.000 0.960 254 M CA -0.408 54.884 55.300 -0.012 0.000 0.920 254 M CB 2.018 34.609 32.600 -0.013 0.000 1.541 254 M HN 0.641 nan 8.290 nan 0.000 0.429 255 G N 3.541 112.038 108.800 -0.505 0.000 2.416 255 G HA2 0.632 4.591 3.960 -0.002 0.000 0.329 255 G HA3 0.632 4.591 3.960 -0.002 0.000 0.329 255 G C -2.080 172.128 174.900 -1.155 0.000 1.173 255 G CA -0.418 43.885 45.100 -1.328 0.000 0.929 255 G HN 0.632 nan 8.290 nan 0.000 0.475 256 F N 2.724 121.724 119.950 -1.584 0.000 2.427 256 F HA 0.719 5.244 4.527 -0.003 0.000 0.348 256 F C 0.042 175.248 175.800 -0.990 0.000 1.125 256 F CA -1.418 55.653 58.000 -1.549 0.000 0.989 256 F CB 1.531 39.173 39.000 -2.263 0.000 1.165 256 F HN 0.633 nan 8.300 nan 0.000 0.442 257 A N 4.805 126.835 122.820 -1.315 0.000 2.304 257 A HA 0.889 5.208 4.320 -0.002 0.000 0.323 257 A C -1.078 175.866 177.584 -1.068 0.000 1.195 257 A CA -0.258 51.270 52.037 -0.850 0.000 0.826 257 A CB 0.654 19.548 19.000 -0.176 0.000 1.184 257 A HN 1.203 nan 8.150 nan 0.000 0.496 258 A N 3.113 125.494 122.820 -0.731 0.000 2.343 258 A HA 0.726 5.045 4.320 -0.002 0.000 0.316 258 A C -0.132 177.144 177.584 -0.514 0.000 1.104 258 A CA -0.755 50.868 52.037 -0.691 0.000 0.768 258 A CB 0.806 19.555 19.000 -0.419 0.000 1.213 258 A HN 0.833 nan 8.150 nan 0.000 0.456 259 R N 1.694 121.752 120.500 -0.737 0.000 2.445 259 R HA 0.590 4.928 4.340 -0.002 0.000 0.308 259 R C -1.656 174.336 176.300 -0.512 0.000 0.961 259 R CA -0.403 55.407 56.100 -0.483 0.000 0.862 259 R CB 1.288 31.278 30.300 -0.516 0.000 1.144 259 R HN 0.682 nan 8.270 nan 0.000 0.447 260 Y N 0.441 120.743 120.300 0.004 0.000 2.509 260 Y HA 0.646 5.196 4.550 -0.002 0.000 0.341 260 Y C -0.054 175.960 175.900 0.189 0.000 1.038 260 Y CA -1.079 57.072 58.100 0.086 0.000 1.089 260 Y CB 2.225 40.660 38.460 -0.041 0.000 1.241 260 Y HN 0.245 nan 8.280 nan 0.000 0.468 261 V N 3.770 123.841 119.914 0.263 0.000 2.969 261 V HA 0.487 4.606 4.120 -0.002 0.000 0.304 261 V C -2.540 173.505 176.094 -0.082 0.000 1.192 261 V CA -2.423 59.906 62.300 0.048 0.000 0.962 261 V CB 2.939 34.669 31.823 -0.154 0.000 1.045 261 V HN 0.585 nan 8.190 nan 0.000 0.428 262 P HA 0.145 nan 4.420 nan 0.000 0.272 262 P C 0.971 178.117 177.300 -0.256 0.000 1.230 262 P CA 0.371 63.359 63.100 -0.187 0.000 0.788 262 P CB 0.681 32.270 31.700 -0.185 0.000 0.949 263 T N -0.287 114.175 114.554 -0.154 0.000 2.778 263 T HA -0.274 4.075 4.350 -0.002 0.000 0.269 263 T C 1.563 175.985 174.700 -0.463 0.000 1.050 263 T CA 1.757 63.759 62.100 -0.164 0.000 1.137 263 T CB -1.169 67.705 68.868 0.010 0.000 0.860 263 T HN 0.509 nan 8.240 nan 0.000 0.468 264 Q N 1.009 120.399 119.800 -0.683 0.000 2.364 264 Q HA 0.183 4.522 4.340 -0.002 0.000 0.207 264 Q C 0.710 176.424 176.000 -0.476 0.000 0.970 264 Q CA 0.338 55.541 55.803 -0.999 0.000 0.888 264 Q CB -0.597 27.819 28.738 -0.537 0.000 0.951 264 Q HN 0.420 nan 8.270 nan 0.000 0.469 265 V N 2.055 121.671 119.914 -0.495 0.000 2.649 265 V HA 0.044 4.163 4.120 -0.002 0.000 0.292 265 V C 0.167 175.986 176.094 -0.459 0.000 1.055 265 V CA -0.457 61.503 62.300 -0.565 0.000 1.023 265 V CB 1.406 32.685 31.823 -0.907 0.000 0.992 265 V HN 0.274 nan 8.190 nan 0.000 0.480 266 Q N 2.637 122.121 119.800 -0.526 0.000 2.274 266 Q HA 0.497 4.836 4.340 -0.002 0.000 0.256 266 Q C -1.022 174.707 176.000 -0.452 0.000 0.927 266 Q CA -0.496 54.959 55.803 -0.580 0.000 0.939 266 Q CB 2.060 30.488 28.738 -0.517 0.000 1.201 266 Q HN 0.566 nan 8.270 nan 0.000 0.426 267 V N 3.726 123.419 119.914 -0.368 0.000 2.427 267 V HA 0.119 4.238 4.120 -0.002 0.000 0.286 267 V C -0.717 175.228 176.094 -0.249 0.000 1.034 267 V CA -0.530 61.507 62.300 -0.439 0.000 0.893 267 V CB 0.357 32.033 31.823 -0.245 0.000 0.982 267 V HN 0.767 nan 8.190 nan 0.000 0.452 268 Y N 4.070 124.196 120.300 -0.290 0.000 3.078 268 Y HA -0.152 4.397 4.550 -0.002 0.000 0.202 268 Y C -1.693 174.117 175.900 -0.149 0.000 1.322 268 Y CA -0.276 57.658 58.100 -0.276 0.000 1.118 268 Y CB -2.076 36.144 38.460 -0.400 0.000 1.343 268 Y HN 0.540 nan 8.280 nan 0.000 0.499 269 P HA 0.208 nan 4.420 nan 0.000 0.267 269 P C 1.216 178.552 177.300 0.059 0.000 1.201 269 P CA 1.570 64.662 63.100 -0.015 0.000 0.775 269 P CB 1.170 32.843 31.700 -0.045 0.000 0.854 270 G N 1.941 110.770 108.800 0.048 0.000 2.543 270 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.286 270 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.286 270 G C 0.537 175.486 174.900 0.081 0.000 1.153 270 G CA 1.130 46.273 45.100 0.071 0.000 0.968 270 G HN 0.661 nan 8.290 nan 0.000 0.544 271 T N 0.321 114.941 114.554 0.110 0.000 6.478 271 T HA -0.243 4.105 4.350 -0.002 0.000 0.314 271 T C 2.167 176.912 174.700 0.074 0.000 1.477 271 T CA 3.157 65.317 62.100 0.100 0.000 2.503 271 T CB -2.199 66.706 68.868 0.062 0.000 2.322 271 T HN 2.256 nan 8.240 nan 0.000 1.095 272 E N 0.612 120.853 120.200 0.069 0.000 2.110 272 E HA -0.285 4.063 4.350 -0.002 0.000 0.225 272 E C 1.527 178.161 176.600 0.058 0.000 1.063 272 E CA 2.541 58.977 56.400 0.061 0.000 0.906 272 E CB -1.582 28.150 29.700 0.054 0.000 0.795 272 E HN 1.272 nan 8.360 nan 0.000 0.479 273 N N -0.047 118.686 118.700 0.054 0.000 2.535 273 N HA 0.530 5.269 4.740 -0.002 0.000 0.294 273 N C -0.009 175.531 175.510 0.051 0.000 1.408 273 N CA 0.145 53.224 53.050 0.049 0.000 0.927 273 N CB -0.007 38.505 38.487 0.041 0.000 1.276 273 N HN 0.414 nan 8.380 nan 0.000 0.505 274 L N -0.528 120.730 121.223 0.059 0.000 2.334 274 L HA 0.692 5.030 4.340 -0.002 0.000 0.270 274 L C 1.370 178.273 176.870 0.055 0.000 1.018 274 L CA -0.615 54.263 54.840 0.064 0.000 0.811 274 L CB 2.290 44.407 42.059 0.098 0.000 1.271 274 L HN 0.436 nan 8.230 nan 0.000 0.443 275 T N -3.474 111.113 114.554 0.055 0.000 3.469 275 T HA 0.074 4.422 4.350 -0.002 0.000 0.242 275 T C 0.375 175.106 174.700 0.052 0.000 0.994 275 T CA -0.332 61.798 62.100 0.050 0.000 1.152 275 T CB -0.047 68.851 68.868 0.050 0.000 1.205 275 T HN 0.254 nan 8.240 nan 0.000 0.372 276 E N 1.315 121.543 120.200 0.046 0.000 2.159 276 E HA 0.254 4.603 4.350 -0.002 0.000 0.272 276 E C -0.365 176.270 176.600 0.058 0.000 1.138 276 E CA -0.351 56.068 56.400 0.032 0.000 0.915 276 E CB 0.138 29.844 29.700 0.010 0.000 1.028 276 E HN 0.535 nan 8.360 nan 0.000 0.423 277 Y N 3.651 123.888 120.300 -0.106 0.000 2.509 277 Y HA 0.330 4.879 4.550 -0.002 0.000 0.270 277 Y C 0.643 176.496 175.900 -0.079 0.000 1.103 277 Y CA 1.157 59.193 58.100 -0.107 0.000 1.278 277 Y CB 0.565 38.906 38.460 -0.198 0.000 1.087 277 Y HN 0.593 nan 8.280 nan 0.000 0.542 278 G N 0.207 108.956 108.800 -0.086 0.000 2.484 278 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.685 278 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.685 278 G C -0.586 174.257 174.900 -0.096 0.000 1.294 278 G CA -0.524 44.492 45.100 -0.139 0.000 0.879 278 G HN 0.117 nan 8.290 nan 0.000 0.646 279 D N -0.900 119.434 120.400 -0.110 0.000 3.012 279 D HA -0.132 4.506 4.640 -0.002 0.000 0.222 279 D C 1.773 177.954 176.300 -0.198 0.000 1.167 279 D CA 3.381 57.306 54.000 -0.126 0.000 0.854 279 D CB -1.261 39.497 40.800 -0.070 0.000 1.107 279 D HN 2.500 nan 8.370 nan 0.000 0.421 280 G N -0.451 108.243 108.800 -0.176 0.000 2.179 280 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.260 280 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.260 280 G C 0.409 175.093 174.900 -0.359 0.000 0.977 280 G CA 0.264 45.240 45.100 -0.206 0.000 0.641 280 G HN 0.527 nan 8.290 nan 0.000 0.533 281 I N 1.102 121.441 120.570 -0.384 0.000 2.416 281 I HA 0.246 4.414 4.170 -0.002 0.000 0.288 281 I C 0.419 176.363 176.117 -0.288 0.000 1.051 281 I CA -0.131 60.796 61.300 -0.622 0.000 1.375 281 I CB 1.138 38.947 38.000 -0.318 0.000 1.407 281 I HN 0.250 nan 8.210 nan 0.000 0.516 282 N N 5.888 124.486 118.700 -0.170 0.000 2.531 282 N HA 0.228 4.966 4.740 -0.002 0.000 0.268 282 N C 0.431 176.063 175.510 0.204 0.000 1.023 282 N CA -0.606 52.495 53.050 0.084 0.000 0.896 282 N CB 0.905 39.484 38.487 0.152 0.000 1.233 282 N HN 0.439 nan 8.380 nan 0.000 0.512 283 L N 2.636 123.892 121.223 0.055 0.000 2.549 283 L HA -0.041 4.297 4.340 -0.002 0.000 0.229 283 L C 2.114 179.073 176.870 0.149 0.000 1.158 283 L CA 1.129 56.011 54.840 0.071 0.000 0.842 283 L CB -1.377 40.625 42.059 -0.096 0.000 0.952 283 L HN 0.769 nan 8.230 nan 0.000 0.452 284 E N 0.806 121.079 120.200 0.123 0.000 2.068 284 E HA -0.277 4.071 4.350 -0.002 0.000 0.207 284 E C 1.167 177.826 176.600 0.099 0.000 1.032 284 E CA 1.912 58.371 56.400 0.099 0.000 0.839 284 E CB 0.113 29.863 29.700 0.083 0.000 0.758 284 E HN 0.440 nan 8.360 nan 0.000 0.457 285 K N -0.538 119.923 120.400 0.101 0.000 2.437 285 K HA 0.050 4.369 4.320 -0.002 0.000 0.205 285 K C -0.294 176.332 176.600 0.045 0.000 1.026 285 K CA -0.400 55.918 56.287 0.051 0.000 1.153 285 K CB 0.298 32.804 32.500 0.009 0.000 0.863 285 K HN 0.172 nan 8.250 nan 0.000 0.502 286 Y N 0.917 121.235 120.300 0.031 0.000 2.326 286 Y HA 0.392 4.941 4.550 -0.003 0.000 0.333 286 Y C 0.285 176.229 175.900 0.074 0.000 1.240 286 Y CA 0.060 58.192 58.100 0.053 0.000 1.365 286 Y CB 1.119 39.651 38.460 0.121 0.000 1.289 286 Y HN 0.057 nan 8.280 nan 0.000 0.548 287 G N 2.555 110.557 108.800 -1.331 0.000 2.755 287 G HA2 0.576 4.535 3.960 -0.002 0.000 0.297 287 G HA3 0.576 4.535 3.960 -0.002 0.000 0.297 287 G C -1.911 172.414 174.900 -0.958 0.000 1.441 287 G CA -0.476 44.113 45.100 -0.853 0.000 0.964 287 G HN 0.901 nan 8.290 nan 0.000 0.540 288 A N 0.477 123.062 122.820 -0.391 0.000 2.322 288 A HA 0.750 5.069 4.320 -0.002 0.000 0.269 288 A C -0.048 177.452 177.584 -0.140 0.000 1.094 288 A CA -0.419 51.564 52.037 -0.090 0.000 0.807 288 A CB 1.178 20.255 19.000 0.129 0.000 1.047 288 A HN 1.237 nan 8.150 nan 0.000 0.487 289 V N 3.204 123.020 119.914 -0.163 0.000 2.370 289 V HA 0.234 4.352 4.120 -0.002 0.000 0.283 289 V C 0.075 176.088 176.094 -0.135 0.000 1.023 289 V CA -0.525 61.611 62.300 -0.274 0.000 0.857 289 V CB 1.421 32.888 31.823 -0.594 0.000 0.985 289 V HN 0.786 nan 8.190 nan 0.000 0.443 290 L N 5.937 127.123 121.223 -0.063 0.000 2.342 290 L HA 0.237 4.576 4.340 -0.002 0.000 0.285 290 L C 1.470 178.360 176.870 0.033 0.000 1.095 290 L CA 0.169 55.015 54.840 0.010 0.000 0.843 290 L CB 1.520 43.602 42.059 0.038 0.000 1.201 290 L HN 0.972 nan 8.230 nan 0.000 0.445 291 T N -0.753 113.832 114.554 0.052 0.000 3.065 291 T HA 0.125 4.474 4.350 -0.002 0.000 0.252 291 T C 0.522 175.268 174.700 0.077 0.000 1.099 291 T CA 0.373 62.525 62.100 0.086 0.000 1.063 291 T CB 0.060 69.004 68.868 0.126 0.000 0.948 291 T HN 0.635 nan 8.240 nan 0.000 0.506 292 S N -1.532 114.203 115.700 0.058 0.000 2.595 292 S HA 0.645 5.113 4.470 -0.002 0.000 0.270 292 S C 0.412 175.035 174.600 0.037 0.000 1.145 292 S CA -0.430 57.795 58.200 0.042 0.000 0.825 292 S CB 1.043 64.254 63.200 0.019 0.000 1.107 292 S HN 1.366 nan 8.310 nan 0.000 0.461 293 G N 0.084 108.903 108.800 0.031 0.000 2.566 293 G HA2 0.116 4.074 3.960 -0.002 0.000 0.280 293 G HA3 0.116 4.074 3.960 -0.002 0.000 0.280 293 G C -0.045 174.876 174.900 0.035 0.000 1.225 293 G CA 0.967 46.085 45.100 0.030 0.000 0.966 293 G HN 2.328 nan 8.290 nan 0.000 0.560 294 V N -3.478 116.458 119.914 0.037 0.000 3.181 294 V HA 0.821 4.940 4.120 -0.002 0.000 0.308 294 V C -1.055 175.070 176.094 0.050 0.000 1.214 294 V CA 0.013 62.335 62.300 0.037 0.000 1.053 294 V CB 2.184 34.020 31.823 0.022 0.000 1.069 294 V HN 1.184 nan 8.190 nan 0.000 0.441 295 D N 0.430 120.859 120.400 0.048 0.000 2.460 295 D HA 0.385 5.023 4.640 -0.002 0.000 0.232 295 D C 0.415 176.735 176.300 0.032 0.000 1.079 295 D CA -0.185 53.859 54.000 0.073 0.000 0.864 295 D CB 1.473 42.313 40.800 0.067 0.000 1.048 295 D HN 0.714 nan 8.370 nan 0.000 0.523 296 E N 2.236 122.440 120.200 0.007 0.000 2.445 296 E HA 0.007 4.356 4.350 -0.002 0.000 0.189 296 E C 0.160 176.486 176.600 -0.456 0.000 1.069 296 E CA 0.278 56.550 56.400 -0.213 0.000 0.871 296 E CB 0.360 29.876 29.700 -0.307 0.000 0.991 296 E HN 0.582 nan 8.360 nan 0.000 0.481 297 Y N -0.928 119.262 120.300 -0.183 0.000 2.576 297 Y HA 0.252 4.801 4.550 -0.003 0.000 0.282 297 Y C 1.996 177.747 175.900 -0.249 0.000 1.139 297 Y CA 0.346 58.248 58.100 -0.330 0.000 1.265 297 Y CB 0.131 38.134 38.460 -0.762 0.000 1.376 297 Y HN 0.069 nan 8.280 nan 0.000 0.511 298 G N 0.863 109.664 108.800 0.002 0.000 2.166 298 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.260 298 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.260 298 G C 0.611 175.592 174.900 0.134 0.000 0.986 298 G CA 0.929 46.061 45.100 0.054 0.000 0.683 298 G HN 0.777 nan 8.290 nan 0.000 0.527 299 H N -1.594 117.546 119.070 0.116 0.000 2.539 299 H HA 0.341 4.895 4.556 -0.003 0.000 0.267 299 H C 0.534 175.899 175.328 0.061 0.000 0.982 299 H CA -0.112 55.986 56.048 0.083 0.000 1.146 299 H CB 0.332 30.145 29.762 0.085 0.000 1.382 299 H HN 0.295 nan 8.280 nan 0.000 0.577 300 N N 1.519 120.423 118.700 0.341 0.000 2.335 300 N HA 0.262 5.001 4.740 -0.002 0.000 0.304 300 N C -0.454 175.161 175.510 0.175 0.000 1.135 300 N CA -0.809 52.367 53.050 0.209 0.000 0.817 300 N CB 2.067 40.672 38.487 0.196 0.000 1.294 300 N HN 0.224 nan 8.380 nan 0.000 0.497 301 R N 0.804 121.423 120.500 0.198 0.000 2.537 301 R HA 0.316 4.654 4.340 -0.002 0.000 0.280 301 R C -0.201 176.148 176.300 0.081 0.000 1.058 301 R CA 0.081 56.276 56.100 0.157 0.000 1.057 301 R CB 0.525 30.969 30.300 0.240 0.000 0.973 301 R HN 0.422 nan 8.270 nan 0.000 0.438 302 I N 1.355 121.944 120.570 0.032 0.000 2.608 302 I HA 0.348 4.517 4.170 -0.002 0.000 0.295 302 I C -0.335 175.766 176.117 -0.028 0.000 1.049 302 I CA -0.803 60.494 61.300 -0.005 0.000 1.063 302 I CB 1.958 39.979 38.000 0.035 0.000 1.248 302 I HN 0.632 nan 8.210 nan 0.000 0.424 303 A N 5.147 127.933 122.820 -0.056 0.000 2.293 303 A HA 0.551 4.870 4.320 -0.002 0.000 0.312 303 A C 0.672 178.336 177.584 0.134 0.000 1.309 303 A CA -0.528 51.513 52.037 0.007 0.000 0.839 303 A CB 0.661 19.625 19.000 -0.060 0.000 1.155 303 A HN 0.750 nan 8.150 nan 0.000 0.501 304 R N 1.561 122.167 120.500 0.176 0.000 2.210 304 R HA 0.128 4.467 4.340 -0.002 0.000 0.203 304 R C -0.066 176.439 176.300 0.341 0.000 1.010 304 R CA 1.689 57.935 56.100 0.244 0.000 1.008 304 R CB 0.232 30.611 30.300 0.132 0.000 0.923 304 R HN 0.542 nan 8.270 nan 0.000 0.469 305 T N -0.113 114.599 114.554 0.262 0.000 2.893 305 T HA 0.324 4.673 4.350 -0.002 0.000 0.293 305 T C -0.839 173.958 174.700 0.161 0.000 1.027 305 T CA -0.528 61.648 62.100 0.127 0.000 0.988 305 T CB 1.680 70.573 68.868 0.041 0.000 1.043 305 T HN 0.265 nan 8.240 nan 0.000 0.461 306 S N 1.843 117.563 115.700 0.034 0.000 2.600 306 S HA 0.132 4.600 4.470 -0.002 0.000 0.265 306 S C 1.220 175.846 174.600 0.042 0.000 1.325 306 S CA -0.249 58.010 58.200 0.097 0.000 1.002 306 S CB 0.818 64.018 63.200 0.000 0.000 0.921 306 S HN 0.612 nan 8.310 nan 0.000 0.554 307 Q N 0.288 120.104 119.800 0.026 0.000 2.508 307 Q HA 0.082 4.420 4.340 -0.002 0.000 0.214 307 Q C 1.468 177.469 176.000 0.003 0.000 0.979 307 Q CA 1.370 57.175 55.803 0.004 0.000 0.911 307 Q CB -0.132 28.596 28.738 -0.018 0.000 0.969 307 Q HN 0.705 nan 8.270 nan 0.000 0.504 308 R N -2.110 118.395 120.500 0.009 0.000 2.577 308 R HA 0.237 4.576 4.340 -0.002 0.000 0.344 308 R C 0.345 176.651 176.300 0.010 0.000 1.037 308 R CA 0.473 56.579 56.100 0.010 0.000 1.102 308 R CB 0.696 31.006 30.300 0.017 0.000 1.313 308 R HN 0.290 nan 8.270 nan 0.000 0.561 309 G N 0.841 109.640 108.800 -0.001 0.000 2.159 309 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.256 309 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.256 309 G C -0.252 174.612 174.900 -0.061 0.000 0.977 309 G CA 0.120 45.204 45.100 -0.027 0.000 0.652 309 G HN 0.443 nan 8.290 nan 0.000 0.531 310 Y N 1.772 121.953 120.300 -0.198 0.000 2.496 310 Y HA 0.520 5.068 4.550 -0.003 0.000 0.334 310 Y C 0.547 176.159 175.900 -0.481 0.000 1.080 310 Y CA -0.562 57.355 58.100 -0.305 0.000 1.355 310 Y CB 0.744 39.002 38.460 -0.337 0.000 1.193 310 Y HN 0.237 nan 8.280 nan 0.000 0.523 311 E N 5.187 125.057 120.200 -0.550 0.000 2.229 311 E HA 0.228 4.577 4.350 -0.002 0.000 0.283 311 E C -1.741 174.661 176.600 -0.330 0.000 1.030 311 E CA -0.194 55.992 56.400 -0.356 0.000 0.836 311 E CB 0.103 29.659 29.700 -0.240 0.000 1.068 311 E HN 0.445 nan 8.360 nan 0.000 0.401 312 F N 4.318 124.339 119.950 0.119 0.000 2.335 312 F HA 0.258 4.783 4.527 -0.003 0.000 0.365 312 F C -0.298 175.551 175.800 0.082 0.000 1.122 312 F CA -0.763 57.335 58.000 0.163 0.000 1.151 312 F CB 0.821 39.920 39.000 0.165 0.000 1.282 312 F HN 0.127 nan 8.300 nan 0.000 0.513 313 V N 5.534 125.572 119.914 0.208 0.000 2.333 313 V HA 0.299 4.417 4.120 -0.002 0.000 0.274 313 V C -2.024 174.149 176.094 0.131 0.000 1.028 313 V CA -2.160 60.214 62.300 0.124 0.000 0.851 313 V CB 0.917 32.772 31.823 0.052 0.000 1.000 313 V HN 0.464 nan 8.190 nan 0.000 0.456 314 P HA 0.038 nan 4.420 nan 0.000 0.261 314 P C -0.047 177.295 177.300 0.069 0.000 1.173 314 P CA 0.149 63.303 63.100 0.091 0.000 0.760 314 P CB 0.387 32.129 31.700 0.070 0.000 0.783 315 R N 3.241 123.780 120.500 0.065 0.000 2.490 315 R HA 0.213 4.551 4.340 -0.002 0.000 0.278 315 R C -0.449 175.868 176.300 0.029 0.000 1.069 315 R CA -0.294 55.834 56.100 0.046 0.000 1.080 315 R CB 0.476 30.803 30.300 0.045 0.000 1.030 315 R HN 0.411 nan 8.270 nan 0.000 0.491 316 Q N 4.660 124.473 119.800 0.021 0.000 2.347 316 Q HA 0.392 4.731 4.340 -0.002 0.000 0.271 316 Q C -0.356 175.646 176.000 0.003 0.000 1.064 316 Q CA -0.650 55.160 55.803 0.012 0.000 0.800 316 Q CB 2.226 30.971 28.738 0.012 0.000 1.304 316 Q HN 0.726 nan 8.270 nan 0.000 0.438 317 I N 0.000 120.567 120.570 -0.004 0.000 2.984 317 I HA 0.000 4.168 4.170 -0.002 0.000 0.288 317 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 317 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494