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 3gjb_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 XXRPAFIGTI TVWTAFTHST DATA SEQUENCE EQNGCLQLMP GTXXXXNYDX XXXXXXXXXX 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 0.000 177.419 177.584 -0.275 0.000 1.274 8 A CA 0.000 51.910 52.037 -0.211 0.000 0.836 8 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 9 N N 1.834 120.205 118.700 -0.548 0.000 2.455 9 N HA 0.568 5.306 4.740 -0.003 0.000 0.285 9 N C -1.544 173.565 175.510 -0.668 0.000 1.080 9 N CA -0.319 52.487 53.050 -0.408 0.000 0.932 9 N CB 1.180 39.527 38.487 -0.233 0.000 1.610 9 N HN 0.395 nan 8.380 nan 0.000 0.493 10 F N 0.567 120.429 119.950 -0.147 0.000 2.805 10 F HA 0.150 4.677 4.527 0.001 0.000 0.317 10 F C 1.339 176.955 175.800 -0.307 0.000 1.146 10 F CA -0.451 57.425 58.000 -0.207 0.000 1.265 10 F CB 0.327 39.184 39.000 -0.238 0.000 0.992 10 F HN 0.293 nan 8.300 nan 0.000 0.511 11 T N -1.900 112.578 114.554 -0.127 0.000 2.900 11 T HA 0.213 4.561 4.350 -0.003 0.000 0.307 11 T C 0.008 174.634 174.700 -0.123 0.000 1.065 11 T CA -0.264 61.737 62.100 -0.165 0.000 1.105 11 T CB 0.716 69.535 68.868 -0.081 0.000 0.979 11 T HN -0.053 nan 8.240 nan 0.000 0.544 12 F N 1.810 121.735 119.950 -0.043 0.000 2.410 12 F HA 0.406 4.930 4.527 -0.004 0.000 0.334 12 F C 1.574 177.355 175.800 -0.030 0.000 1.134 12 F CA -0.860 57.117 58.000 -0.038 0.000 1.227 12 F CB 0.744 39.705 39.000 -0.065 0.000 1.194 12 F HN 0.909 nan 8.300 nan 0.000 0.571 13 S N 1.956 117.791 115.700 0.226 0.000 2.614 13 S HA 0.303 4.771 4.470 -0.003 0.000 0.265 13 S C -2.062 172.579 174.600 0.070 0.000 1.303 13 S CA -1.029 57.232 58.200 0.102 0.000 1.000 13 S CB 1.242 64.485 63.200 0.072 0.000 0.935 13 S HN 0.360 nan 8.310 nan 0.000 0.551 14 P HA -0.070 nan 4.420 nan 0.000 0.218 14 P C 1.393 178.695 177.300 0.004 0.000 1.149 14 P CA 1.105 64.218 63.100 0.022 0.000 0.817 14 P CB 0.074 31.783 31.700 0.015 0.000 0.785 15 E N 0.415 120.615 120.200 -0.000 0.000 2.015 15 E HA -0.215 4.133 4.350 -0.003 0.000 0.191 15 E C 1.794 178.364 176.600 -0.050 0.000 0.991 15 E CA 1.195 57.584 56.400 -0.019 0.000 0.802 15 E CB -0.296 29.398 29.700 -0.011 0.000 0.759 15 E HN 0.226 nan 8.360 nan 0.000 0.447 16 E N 0.138 120.299 120.200 -0.065 0.000 2.070 16 E HA -0.212 4.136 4.350 -0.003 0.000 0.197 16 E C 2.261 178.706 176.600 -0.260 0.000 1.004 16 E CA 1.616 57.901 56.400 -0.191 0.000 0.805 16 E CB -0.102 29.467 29.700 -0.219 0.000 0.744 16 E HN 0.168 nan 8.360 nan 0.000 0.451 17 V N 1.451 121.268 119.914 -0.162 0.000 2.392 17 V HA -0.308 3.811 4.120 -0.003 0.000 0.249 17 V C 2.330 178.422 176.094 -0.003 0.000 1.059 17 V CA 1.846 64.092 62.300 -0.089 0.000 1.051 17 V CB -0.797 31.029 31.823 0.006 0.000 0.658 17 V HN 0.349 nan 8.190 nan 0.000 0.455 18 A N 1.402 124.209 122.820 -0.022 0.000 1.877 18 A HA -0.242 4.076 4.320 -0.003 0.000 0.216 18 A C 2.358 179.919 177.584 -0.039 0.000 1.186 18 A CA 2.016 54.044 52.037 -0.016 0.000 0.620 18 A CB -0.512 18.472 19.000 -0.026 0.000 0.822 18 A HN 0.705 nan 8.150 nan 0.000 0.443 19 R N -1.844 118.611 120.500 -0.075 0.000 2.189 19 R HA 0.000 4.339 4.340 -0.003 0.000 0.218 19 R C 1.869 178.072 176.300 -0.161 0.000 1.074 19 R CA 1.477 57.503 56.100 -0.123 0.000 0.991 19 R CB -0.666 29.552 30.300 -0.137 0.000 0.883 19 R HN 0.423 nan 8.270 nan 0.000 0.457 20 F N 2.200 122.004 119.950 -0.243 0.000 2.163 20 F HA 0.016 4.542 4.527 -0.003 0.000 0.297 20 F C 1.814 177.549 175.800 -0.108 0.000 1.094 20 F CA 1.436 59.300 58.000 -0.226 0.000 1.290 20 F CB 0.074 38.925 39.000 -0.248 0.000 1.017 20 F HN 0.003 nan 8.300 nan 0.000 0.483 21 E N 0.038 120.284 120.200 0.076 0.000 2.153 21 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 21 E C 2.237 178.775 176.600 -0.104 0.000 0.988 21 E CA 1.166 57.589 56.400 0.037 0.000 0.811 21 E CB -0.239 29.506 29.700 0.075 0.000 0.746 21 E HN 0.441 nan 8.360 nan 0.000 0.466 22 R N 0.676 121.090 120.500 -0.144 0.000 2.093 22 R HA -0.105 4.234 4.340 -0.003 0.000 0.224 22 R C 1.128 177.295 176.300 -0.223 0.000 1.101 22 R CA 1.554 57.557 56.100 -0.161 0.000 0.979 22 R CB 0.304 30.519 30.300 -0.142 0.000 0.877 22 R HN 0.026 nan 8.270 nan 0.000 0.441 23 D N -1.594 118.590 120.400 -0.361 0.000 2.338 23 D HA 0.146 4.785 4.640 -0.003 0.000 0.208 23 D C 1.008 177.085 176.300 -0.370 0.000 0.997 23 D CA 1.093 54.818 54.000 -0.459 0.000 0.880 23 D CB 0.814 41.034 40.800 -0.966 0.000 0.980 23 D HN 0.469 nan 8.370 nan 0.000 0.509 24 G N 0.627 109.108 108.800 -0.532 0.000 2.157 24 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.248 24 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.248 24 G C 0.028 174.730 174.900 -0.329 0.000 0.979 24 G CA 0.584 45.460 45.100 -0.373 0.000 0.650 24 G HN 0.468 nan 8.290 nan 0.000 0.529 25 Y N -2.647 117.380 120.300 -0.454 0.000 2.713 25 Y HA 0.791 5.339 4.550 -0.003 0.000 0.335 25 Y C -1.239 174.725 175.900 0.108 0.000 1.222 25 Y CA -1.975 56.118 58.100 -0.012 0.000 1.061 25 Y CB 0.979 39.491 38.460 0.087 0.000 1.314 25 Y HN 0.786 nan 8.280 nan 0.000 0.453 26 I N 1.302 122.118 120.570 0.410 0.000 2.685 26 I HA 0.872 5.040 4.170 -0.003 0.000 0.289 26 I C -0.758 175.537 176.117 0.296 0.000 1.292 26 I CA -0.033 61.399 61.300 0.221 0.000 1.050 26 I CB 1.948 39.980 38.000 0.053 0.000 1.301 26 I HN 1.280 nan 8.210 nan 0.000 0.425 27 G N 5.662 114.612 108.800 0.249 0.000 2.387 27 G HA2 0.548 4.506 3.960 -0.003 0.000 0.294 27 G HA3 0.548 4.506 3.960 -0.003 0.000 0.294 27 G C -3.412 171.587 174.900 0.164 0.000 1.509 27 G CA -0.774 44.455 45.100 0.215 0.000 0.806 27 G HN 0.437 nan 8.290 nan 0.000 0.546 28 P HA 0.539 nan 4.420 nan 0.000 0.277 28 P C -0.336 177.053 177.300 0.148 0.000 1.240 28 P CA -0.573 62.611 63.100 0.141 0.000 0.798 28 P CB 1.575 33.346 31.700 0.119 0.000 0.979 29 V N -1.063 118.942 119.914 0.153 0.000 2.588 29 V HA 0.559 4.677 4.120 -0.003 0.000 0.304 29 V C -0.307 175.836 176.094 0.083 0.000 1.042 29 V CA -1.294 61.088 62.300 0.136 0.000 0.877 29 V CB 1.760 33.681 31.823 0.164 0.000 0.996 29 V HN 0.365 nan 8.190 nan 0.000 0.425 30 K N 3.872 124.306 120.400 0.056 0.000 2.339 30 K HA 0.476 4.794 4.320 -0.003 0.000 0.286 30 K C 0.150 176.689 176.600 -0.101 0.000 1.050 30 K CA -0.345 55.955 56.287 0.023 0.000 0.956 30 K CB 0.929 33.457 32.500 0.047 0.000 0.990 30 K HN 0.694 nan 8.250 nan 0.000 0.475 31 I N 3.663 124.155 120.570 -0.131 0.000 3.194 31 I HA 0.189 4.358 4.170 -0.003 0.000 0.271 31 I C 0.072 175.837 176.117 -0.585 0.000 1.150 31 I CA 0.373 61.421 61.300 -0.419 0.000 1.440 31 I CB -0.464 37.326 38.000 -0.350 0.000 1.276 31 I HN 0.477 nan 8.210 nan 0.000 0.457 32 F N 0.496 120.452 119.950 0.011 0.000 2.643 32 F HA 0.432 4.957 4.527 -0.003 0.000 0.314 32 F C 0.565 176.388 175.800 0.039 0.000 1.096 32 F CA -1.164 56.847 58.000 0.019 0.000 0.953 32 F CB 0.943 39.965 39.000 0.038 0.000 1.345 32 F HN -0.228 nan 8.300 nan 0.000 0.468 33 E N 1.909 122.272 120.200 0.271 0.000 2.373 33 E HA 0.168 4.516 4.350 -0.003 0.000 0.263 33 E C -1.798 174.889 176.600 0.144 0.000 1.073 33 E CA -1.529 54.967 56.400 0.160 0.000 0.894 33 E CB 0.675 30.445 29.700 0.118 0.000 1.008 33 E HN 0.215 nan 8.360 nan 0.000 0.420 34 P HA -0.200 nan 4.420 nan 0.000 0.216 34 P C 0.594 177.931 177.300 0.061 0.000 1.154 34 P CA 1.582 64.738 63.100 0.094 0.000 0.865 34 P CB 0.348 32.094 31.700 0.078 0.000 0.789 35 E N -0.827 119.400 120.200 0.044 0.000 2.106 35 E HA -0.163 4.185 4.350 -0.003 0.000 0.192 35 E C 2.019 178.612 176.600 -0.011 0.000 0.984 35 E CA 0.851 57.262 56.400 0.018 0.000 0.806 35 E CB -0.827 28.883 29.700 0.016 0.000 0.750 35 E HN 0.242 nan 8.360 nan 0.000 0.458 36 E N 0.215 120.407 120.200 -0.014 0.000 2.047 36 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 36 E C 1.957 178.436 176.600 -0.203 0.000 0.987 36 E CA 0.880 57.218 56.400 -0.103 0.000 0.799 36 E CB -0.157 29.497 29.700 -0.077 0.000 0.752 36 E HN 0.210 nan 8.360 nan 0.000 0.449 37 M N 0.446 119.975 119.600 -0.118 0.000 2.082 37 M HA -0.158 4.320 4.480 -0.003 0.000 0.258 37 M C 2.125 178.356 176.300 -0.116 0.000 1.069 37 M CA 1.819 57.034 55.300 -0.141 0.000 1.102 37 M CB -0.747 31.894 32.600 0.069 0.000 1.336 37 M HN -0.029 nan 8.290 nan 0.000 0.404 38 T N -0.003 114.545 114.554 -0.010 0.000 2.746 38 T HA -0.170 4.178 4.350 -0.003 0.000 0.267 38 T C 1.904 176.604 174.700 0.001 0.000 1.039 38 T CA 1.688 63.825 62.100 0.061 0.000 1.142 38 T CB -0.364 68.540 68.868 0.060 0.000 0.866 38 T HN 0.439 nan 8.240 nan 0.000 0.444 39 R N 0.807 121.271 120.500 -0.060 0.000 2.083 39 R HA -0.080 4.258 4.340 -0.003 0.000 0.237 39 R C 2.592 178.815 176.300 -0.127 0.000 1.137 39 R CA 1.448 57.495 56.100 -0.089 0.000 0.951 39 R CB -0.074 30.169 30.300 -0.095 0.000 0.851 39 R HN 0.325 nan 8.270 nan 0.000 0.434 40 R N -0.558 119.828 120.500 -0.190 0.000 2.066 40 R HA -0.178 4.160 4.340 -0.003 0.000 0.232 40 R C 2.152 178.355 176.300 -0.162 0.000 1.131 40 R CA 1.757 57.719 56.100 -0.230 0.000 0.955 40 R CB -0.551 29.515 30.300 -0.389 0.000 0.851 40 R HN 0.505 nan 8.270 nan 0.000 0.432 41 W N 2.004 123.070 121.300 -0.389 0.000 2.392 41 W HA -0.173 4.485 4.660 -0.003 0.000 0.279 41 W C 0.747 177.200 176.519 -0.111 0.000 1.225 41 W CA 0.742 57.904 57.345 -0.306 0.000 1.233 41 W CB -0.033 29.268 29.460 -0.265 0.000 1.122 41 W HN 0.127 nan 8.180 nan 0.000 0.561 42 N N 1.102 119.648 118.700 -0.258 0.000 2.188 42 N HA -0.170 4.568 4.740 -0.003 0.000 0.184 42 N C 1.669 176.991 175.510 -0.313 0.000 1.018 42 N CA 1.956 54.803 53.050 -0.338 0.000 0.858 42 N CB -0.714 37.667 38.487 -0.176 0.000 0.989 42 N HN 0.304 nan 8.380 nan 0.000 0.426 43 I N 0.765 121.203 120.570 -0.220 0.000 2.162 43 I HA -0.148 4.021 4.170 -0.003 0.000 0.238 43 I C 2.002 178.010 176.117 -0.182 0.000 1.076 43 I CA 0.659 61.857 61.300 -0.171 0.000 1.353 43 I CB -0.212 37.715 38.000 -0.121 0.000 1.063 43 I HN -0.020 nan 8.210 nan 0.000 0.408 44 I N 0.328 120.811 120.570 -0.144 0.000 2.151 44 I HA -0.354 3.814 4.170 -0.003 0.000 0.243 44 I C 2.798 178.814 176.117 -0.168 0.000 1.080 44 I CA 1.266 62.537 61.300 -0.048 0.000 1.339 44 I CB -0.588 37.526 38.000 0.190 0.000 1.039 44 I HN 0.262 nan 8.210 nan 0.000 0.409 45 R N 1.199 121.362 120.500 -0.562 0.000 2.096 45 R HA -0.231 4.107 4.340 -0.003 0.000 0.240 45 R C 2.379 178.448 176.300 -0.385 0.000 1.139 45 R CA 1.987 57.606 56.100 -0.801 0.000 0.952 45 R CB -0.508 28.987 30.300 -1.342 0.000 0.854 45 R HN 0.367 nan 8.270 nan 0.000 0.436 46 R N 0.280 120.595 120.500 -0.307 0.000 2.090 46 R HA -0.086 4.252 4.340 -0.003 0.000 0.228 46 R C 2.267 178.486 176.300 -0.136 0.000 1.110 46 R CA 1.429 57.413 56.100 -0.194 0.000 0.973 46 R CB -0.042 30.159 30.300 -0.165 0.000 0.869 46 R HN 0.350 nan 8.270 nan 0.000 0.440 47 Q N 0.073 119.801 119.800 -0.120 0.000 2.167 47 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 47 Q C 1.959 177.923 176.000 -0.060 0.000 0.970 47 Q CA 0.807 56.566 55.803 -0.073 0.000 0.855 47 Q CB 0.042 28.749 28.738 -0.052 0.000 0.911 47 Q HN 0.201 nan 8.270 nan 0.000 0.438 48 L N 0.591 121.767 121.223 -0.078 0.000 2.081 48 L HA -0.215 4.124 4.340 -0.003 0.000 0.212 48 L C 1.973 178.801 176.870 -0.070 0.000 1.080 48 L CA 1.624 56.416 54.840 -0.080 0.000 0.754 48 L CB -0.730 41.232 42.059 -0.161 0.000 0.893 48 L HN 0.281 nan 8.230 nan 0.000 0.433 49 L N -0.936 120.238 121.223 -0.082 0.000 2.127 49 L HA -0.176 4.162 4.340 -0.003 0.000 0.211 49 L C 0.637 177.480 176.870 -0.045 0.000 1.089 49 L CA 0.779 55.579 54.840 -0.066 0.000 0.757 49 L CB -0.482 41.531 42.059 -0.077 0.000 0.899 49 L HN 0.269 nan 8.230 nan 0.000 0.434 50 D N 0.025 120.401 120.400 -0.040 0.000 2.339 50 D HA 0.092 4.730 4.640 -0.003 0.000 0.241 50 D C 0.684 176.974 176.300 -0.016 0.000 1.183 50 D CA -0.071 53.912 54.000 -0.028 0.000 0.859 50 D CB 0.722 41.505 40.800 -0.029 0.000 1.067 50 D HN -0.016 nan 8.370 nan 0.000 0.484 51 R N 2.088 122.583 120.500 -0.009 0.000 2.468 51 R HA 0.049 4.388 4.340 -0.003 0.000 0.280 51 R C 1.871 178.171 176.300 0.001 0.000 0.963 51 R CA 0.225 56.326 56.100 0.001 0.000 1.083 51 R CB 0.217 30.523 30.300 0.012 0.000 1.200 51 R HN 0.500 nan 8.270 nan 0.000 0.541 52 S N 0.697 116.394 115.700 -0.005 0.000 2.407 52 S HA -0.150 4.319 4.470 -0.003 0.000 0.235 52 S C 1.481 176.078 174.600 -0.004 0.000 1.036 52 S CA 1.145 59.343 58.200 -0.004 0.000 1.013 52 S CB -0.076 63.120 63.200 -0.007 0.000 0.820 52 S HN 0.363 nan 8.310 nan 0.000 0.476 53 L N 0.727 121.946 121.223 -0.007 0.000 3.014 53 L HA 0.497 4.835 4.340 -0.003 0.000 0.263 53 L C 0.791 177.646 176.870 -0.024 0.000 1.207 53 L CA -0.251 54.581 54.840 -0.012 0.000 1.017 53 L CB 0.074 42.126 42.059 -0.011 0.000 1.360 53 L HN 0.319 nan 8.230 nan 0.000 0.560 54 A N 0.873 123.681 122.820 -0.019 0.000 2.462 54 A HA 0.207 4.525 4.320 -0.003 0.000 0.243 54 A C 1.438 178.976 177.584 -0.075 0.000 1.076 54 A CA -0.209 51.805 52.037 -0.039 0.000 0.773 54 A CB 0.151 19.154 19.000 0.004 0.000 1.010 54 A HN 0.464 nan 8.150 nan 0.000 0.493 55 I N -0.897 119.558 120.570 -0.192 0.000 2.614 55 I HA -0.007 4.161 4.170 -0.003 0.000 0.258 55 I C -0.271 175.743 176.117 -0.172 0.000 1.189 55 I CA 0.551 61.709 61.300 -0.238 0.000 1.462 55 I CB -0.295 37.483 38.000 -0.370 0.000 1.092 55 I HN 0.458 nan 8.210 nan 0.000 0.442 56 Y N 2.449 122.782 120.300 0.055 0.000 2.330 56 Y HA 0.606 5.154 4.550 -0.003 0.000 0.336 56 Y C -2.129 173.785 175.900 0.023 0.000 1.036 56 Y CA -3.817 54.307 58.100 0.041 0.000 1.125 56 Y CB -0.042 38.444 38.460 0.044 0.000 1.194 56 Y HN -0.084 nan 8.280 nan 0.000 0.469 57 P HA 0.022 nan 4.420 nan 0.000 0.273 57 P C -0.696 176.647 177.300 0.072 0.000 1.250 57 P CA -0.459 62.699 63.100 0.096 0.000 0.793 57 P CB 0.630 32.374 31.700 0.073 0.000 1.011 58 D N -0.082 120.343 120.400 0.041 0.000 2.417 58 D HA 0.327 4.965 4.640 -0.003 0.000 0.250 58 D C -0.312 175.994 176.300 0.011 0.000 1.166 58 D CA 0.531 54.545 54.000 0.024 0.000 0.881 58 D CB 0.120 40.928 40.800 0.013 0.000 1.164 58 D HN 0.377 nan 8.370 nan 0.000 0.467 59 S N 2.214 117.914 115.700 -0.001 0.000 2.703 59 S HA 0.340 4.808 4.470 -0.003 0.000 0.273 59 S C -0.316 174.268 174.600 -0.027 0.000 1.178 59 S CA -0.949 57.241 58.200 -0.018 0.000 0.838 59 S CB 0.679 63.860 63.200 -0.032 0.000 1.178 59 S HN 0.507 nan 8.310 nan 0.000 0.494 60 N N -0.260 118.417 118.700 -0.037 0.000 2.187 60 N HA 0.261 4.999 4.740 -0.003 0.000 0.212 60 N C 0.650 176.126 175.510 -0.056 0.000 1.152 60 N CA -0.123 52.904 53.050 -0.038 0.000 0.872 60 N CB 0.581 39.050 38.487 -0.030 0.000 1.025 60 N HN 0.759 nan 8.380 nan 0.000 0.514 61 G N 1.468 110.219 108.800 -0.081 0.000 2.594 61 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.243 61 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.243 61 G C 0.957 175.764 174.900 -0.156 0.000 1.229 61 G CA -0.337 44.691 45.100 -0.119 0.000 0.843 61 G HN 0.254 nan 8.290 nan 0.000 0.578 62 K N 0.177 120.466 120.400 -0.185 0.000 2.280 62 K HA 0.006 4.324 4.320 -0.003 0.000 0.202 62 K C 2.234 178.496 176.600 -0.565 0.000 1.047 62 K CA 1.386 57.530 56.287 -0.239 0.000 0.942 62 K CB -0.145 32.280 32.500 -0.126 0.000 0.739 62 K HN 0.343 nan 8.250 nan 0.000 0.457 63 A N 1.535 123.910 122.820 -0.743 0.000 1.978 63 A HA -0.221 4.097 4.320 -0.003 0.000 0.220 63 A C 1.942 179.354 177.584 -0.286 0.000 1.170 63 A CA 1.964 53.438 52.037 -0.938 0.000 0.636 63 A CB -0.740 17.832 19.000 -0.713 0.000 0.810 63 A HN 0.583 nan 8.150 nan 0.000 0.448 64 N N -0.736 117.864 118.700 -0.166 0.000 2.258 64 N HA -0.018 4.721 4.740 -0.003 0.000 0.183 64 N C 1.520 177.031 175.510 0.002 0.000 1.029 64 N CA 1.003 54.046 53.050 -0.011 0.000 0.857 64 N CB -0.088 38.390 38.487 -0.016 0.000 1.008 64 N HN 0.224 nan 8.380 nan 0.000 0.433 65 I N 0.324 120.875 120.570 -0.032 0.000 2.264 65 I HA -0.122 4.046 4.170 -0.003 0.000 0.248 65 I C 1.180 177.326 176.117 0.048 0.000 1.111 65 I CA 1.256 62.558 61.300 0.004 0.000 1.382 65 I CB -1.086 36.913 38.000 -0.002 0.000 1.060 65 I HN 0.112 nan 8.210 nan 0.000 0.418 66 S N 0.481 116.221 115.700 0.065 0.000 2.582 66 S HA 0.135 4.604 4.470 -0.003 0.000 0.234 66 S C 0.276 175.082 174.600 0.342 0.000 0.961 66 S CA -0.327 57.986 58.200 0.188 0.000 0.953 66 S CB -0.382 62.972 63.200 0.257 0.000 0.800 66 S HN 0.381 nan 8.310 nan 0.000 0.471 67 N N 2.221 121.080 118.700 0.264 0.000 2.650 67 N HA -0.170 4.569 4.740 -0.003 0.000 0.272 67 N C -1.321 174.535 175.510 0.578 0.000 1.058 67 N CA 0.648 53.908 53.050 0.350 0.000 0.765 67 N CB -0.823 37.784 38.487 0.200 0.000 0.902 67 N HN 0.341 nan 8.380 nan 0.000 0.551 68 Y N 0.914 121.376 120.300 0.270 0.000 2.336 68 Y HA 0.044 4.592 4.550 -0.003 0.000 0.331 68 Y C 1.334 177.434 175.900 0.332 0.000 1.211 68 Y CA -0.768 57.497 58.100 0.275 0.000 1.346 68 Y CB 0.524 39.158 38.460 0.290 0.000 1.271 68 Y HN 0.273 nan 8.280 nan 0.000 0.538 69 D N 1.097 121.739 120.400 0.402 0.000 2.701 69 D HA -0.222 4.417 4.640 -0.003 0.000 0.235 69 D C 0.844 177.168 176.300 0.041 0.000 1.155 69 D CA 0.380 54.547 54.000 0.278 0.000 0.649 69 D CB -0.307 40.627 40.800 0.223 0.000 1.050 69 D HN 0.516 nan 8.370 nan 0.000 0.425 70 R N 0.300 120.953 120.500 0.256 0.000 2.307 70 R HA -0.054 4.285 4.340 -0.003 0.000 0.199 70 R C 1.867 178.237 176.300 0.117 0.000 1.000 70 R CA 0.503 56.708 56.100 0.174 0.000 1.023 70 R CB -0.526 29.962 30.300 0.314 0.000 0.908 70 R HN 0.672 nan 8.270 nan 0.000 0.473 71 H N -0.843 118.336 119.070 0.182 0.000 2.559 71 H HA 0.054 4.608 4.556 -0.003 0.000 0.273 71 H C 1.314 176.745 175.328 0.171 0.000 1.000 71 H CA 0.468 56.615 56.048 0.165 0.000 1.195 71 H CB -0.179 29.695 29.762 0.186 0.000 1.368 71 H HN 0.145 nan 8.280 nan 0.000 0.592 72 L N 1.301 122.273 121.223 -0.419 0.000 2.592 72 L HA 0.029 4.367 4.340 -0.003 0.000 0.227 72 L C 1.196 178.032 176.870 -0.057 0.000 1.127 72 L CA 0.830 55.544 54.840 -0.211 0.000 0.884 72 L CB 0.155 42.009 42.059 -0.342 0.000 1.065 72 L HN 0.377 nan 8.230 nan 0.000 0.457 73 D N -1.072 119.303 120.400 -0.042 0.000 2.266 73 D HA 0.068 4.706 4.640 -0.003 0.000 0.304 73 D C 0.579 176.877 176.300 -0.002 0.000 1.080 73 D CA -0.053 53.937 54.000 -0.017 0.000 0.850 73 D CB 0.466 41.249 40.800 -0.028 0.000 1.515 73 D HN 0.125 nan 8.370 nan 0.000 0.531 74 I N 2.620 123.196 120.570 0.011 0.000 2.315 74 I HA 0.093 4.261 4.170 -0.003 0.000 0.291 74 I C 0.854 176.950 176.117 -0.034 0.000 1.006 74 I CA -0.561 60.743 61.300 0.007 0.000 1.265 74 I CB 1.640 39.665 38.000 0.041 0.000 1.387 74 I HN -0.268 nan 8.210 nan 0.000 0.475 75 D N 4.881 125.252 120.400 -0.049 0.000 2.133 75 D HA -0.176 4.462 4.640 -0.003 0.000 0.195 75 D C 2.052 178.255 176.300 -0.161 0.000 0.997 75 D CA 1.698 55.630 54.000 -0.113 0.000 0.840 75 D CB 0.145 40.959 40.800 0.023 0.000 0.947 75 D HN 0.524 nan 8.370 nan 0.000 0.452 76 L N 0.182 121.368 121.223 -0.063 0.000 2.201 76 L HA -0.092 4.247 4.340 -0.003 0.000 0.212 76 L C 2.458 179.328 176.870 0.001 0.000 1.105 76 L CA 0.409 55.227 54.840 -0.036 0.000 0.775 76 L CB -0.140 41.887 42.059 -0.054 0.000 0.913 76 L HN 0.041 nan 8.230 nan 0.000 0.440 77 L N -1.018 120.202 121.223 -0.006 0.000 2.209 77 L HA -0.027 4.312 4.340 -0.003 0.000 0.207 77 L C 2.826 179.801 176.870 0.175 0.000 1.094 77 L CA 0.697 55.566 54.840 0.048 0.000 0.790 77 L CB -0.603 41.490 42.059 0.056 0.000 0.932 77 L HN 0.186 nan 8.230 nan 0.000 0.447 78 A N 0.125 122.957 122.820 0.020 0.000 1.902 78 A HA -0.258 4.061 4.320 -0.003 0.000 0.217 78 A C 2.259 179.788 177.584 -0.091 0.000 1.181 78 A CA 1.912 53.939 52.037 -0.018 0.000 0.623 78 A CB -0.432 18.197 19.000 -0.618 0.000 0.818 78 A HN 0.464 nan 8.150 nan 0.000 0.443 79 E N -1.364 118.691 120.200 -0.242 0.000 2.107 79 E HA -0.244 4.104 4.350 -0.003 0.000 0.191 79 E C 1.827 178.541 176.600 0.191 0.000 0.982 79 E CA 1.093 57.509 56.400 0.027 0.000 0.809 79 E CB -0.251 29.507 29.700 0.097 0.000 0.756 79 E HN 0.787 nan 8.360 nan 0.000 0.459 80 H N 0.880 120.046 119.070 0.159 0.000 2.289 80 H HA -0.173 4.382 4.556 -0.002 0.000 0.296 80 H C 2.167 177.627 175.328 0.220 0.000 1.091 80 H CA 2.580 58.776 56.048 0.246 0.000 1.274 80 H CB -0.262 29.668 29.762 0.280 0.000 1.364 80 H HN 0.358 nan 8.280 nan 0.000 0.490 81 I N -2.377 118.378 120.570 0.309 0.000 2.916 81 I HA -0.107 4.061 4.170 -0.003 0.000 0.267 81 I C 1.402 177.635 176.117 0.193 0.000 1.263 81 I CA 1.145 62.575 61.300 0.216 0.000 1.471 81 I CB -0.107 37.900 38.000 0.012 0.000 1.089 81 I HN 0.183 nan 8.210 nan 0.000 0.468 82 M N 0.269 119.981 119.600 0.186 0.000 2.509 82 M HA 0.204 4.682 4.480 -0.003 0.000 0.250 82 M C 0.582 176.923 176.300 0.068 0.000 1.132 82 M CA 0.239 55.649 55.300 0.183 0.000 1.080 82 M CB -0.677 32.113 32.600 0.316 0.000 1.408 82 M HN 0.154 nan 8.290 nan 0.000 0.484 83 R N 1.321 121.808 120.500 -0.022 0.000 2.523 83 R HA -0.058 4.280 4.340 -0.003 0.000 0.281 83 R C -1.638 174.534 176.300 -0.214 0.000 0.969 83 R CA -0.584 55.421 56.100 -0.158 0.000 1.093 83 R CB -0.356 29.727 30.300 -0.361 0.000 0.917 83 R HN 0.014 nan 8.270 nan 0.000 0.408 84 P HA -0.124 nan 4.420 nan 0.000 0.216 84 P C 0.488 177.578 177.300 -0.350 0.000 1.150 84 P CA 1.159 64.180 63.100 -0.133 0.000 0.837 84 P CB 0.331 32.069 31.700 0.063 0.000 0.786 85 E N -1.165 118.558 120.200 -0.795 0.000 2.204 85 E HA -0.120 4.228 4.350 -0.003 0.000 0.195 85 E C 1.874 178.134 176.600 -0.566 0.000 0.990 85 E CA 0.924 56.705 56.400 -1.032 0.000 0.821 85 E CB -0.612 28.430 29.700 -1.097 0.000 0.750 85 E HN 0.300 nan 8.360 nan 0.000 0.477 86 I N -0.727 119.562 120.570 -0.468 0.000 2.499 86 I HA -0.153 4.016 4.170 -0.003 0.000 0.243 86 I C 1.969 177.826 176.117 -0.434 0.000 1.085 86 I CA 0.312 61.371 61.300 -0.403 0.000 1.422 86 I CB -0.153 37.646 38.000 -0.334 0.000 1.165 86 I HN -0.039 nan 8.210 nan 0.000 0.440 87 V N 1.271 120.965 119.914 -0.366 0.000 2.282 87 V HA -0.337 3.781 4.120 -0.003 0.000 0.249 87 V C 2.040 177.971 176.094 -0.273 0.000 1.057 87 V CA 2.154 64.259 62.300 -0.325 0.000 1.032 87 V CB -0.780 30.943 31.823 -0.167 0.000 0.645 87 V HN 0.417 nan 8.190 nan 0.000 0.447 88 D N -0.450 119.827 120.400 -0.206 0.000 2.149 88 D HA -0.139 4.499 4.640 -0.003 0.000 0.198 88 D C 2.406 178.521 176.300 -0.308 0.000 0.990 88 D CA 1.190 55.088 54.000 -0.170 0.000 0.839 88 D CB -0.238 40.538 40.800 -0.041 0.000 0.948 88 D HN 0.433 nan 8.370 nan 0.000 0.460 89 R N 0.182 120.398 120.500 -0.472 0.000 2.057 89 R HA -0.017 4.321 4.340 -0.003 0.000 0.229 89 R C 2.449 178.472 176.300 -0.462 0.000 1.136 89 R CA 0.600 56.216 56.100 -0.808 0.000 0.952 89 R CB -0.415 29.276 30.300 -1.015 0.000 0.848 89 R HN 0.051 nan 8.270 nan 0.000 0.430 90 V N 0.474 120.137 119.914 -0.419 0.000 2.343 90 V HA -0.179 3.939 4.120 -0.003 0.000 0.247 90 V C 2.365 178.295 176.094 -0.273 0.000 1.051 90 V CA 2.123 64.190 62.300 -0.389 0.000 1.036 90 V CB -0.955 30.511 31.823 -0.596 0.000 0.654 90 V HN 0.576 nan 8.190 nan 0.000 0.451 91 G N -0.421 108.235 108.800 -0.240 0.000 2.432 91 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.219 91 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.219 91 G C 1.727 176.571 174.900 -0.094 0.000 1.135 91 G CA 1.137 46.154 45.100 -0.138 0.000 0.767 91 G HN 0.553 nan 8.290 nan 0.000 0.550 92 S N 0.175 115.810 115.700 -0.108 0.000 2.453 92 S HA 0.098 4.567 4.470 -0.003 0.000 0.231 92 S C 2.103 176.695 174.600 -0.014 0.000 1.005 92 S CA 0.485 58.669 58.200 -0.027 0.000 0.949 92 S CB -0.026 63.195 63.200 0.035 0.000 0.774 92 S HN 0.333 nan 8.310 nan 0.000 0.510 93 L N 0.522 121.689 121.223 -0.093 0.000 2.189 93 L HA 0.308 4.646 4.340 -0.003 0.000 0.199 93 L C 1.651 178.499 176.870 -0.036 0.000 1.074 93 L CA 0.856 55.599 54.840 -0.161 0.000 0.783 93 L CB -0.200 41.564 42.059 -0.491 0.000 0.955 93 L HN 0.334 nan 8.230 nan 0.000 0.460 94 I N -2.711 117.846 120.570 -0.020 0.000 3.833 94 I HA 0.624 4.793 4.170 -0.003 0.000 0.328 94 I C 0.290 176.469 176.117 0.104 0.000 1.554 94 I CA -0.386 60.992 61.300 0.129 0.000 1.116 94 I CB 0.450 38.610 38.000 0.266 0.000 1.182 94 I HN 0.141 nan 8.210 nan 0.000 0.459 95 G N 1.025 109.850 108.800 0.043 0.000 2.515 95 G HA2 0.069 4.027 3.960 -0.003 0.000 0.686 95 G HA3 0.069 4.027 3.960 -0.003 0.000 0.686 95 G C 0.123 175.026 174.900 0.004 0.000 1.274 95 G CA -0.313 44.809 45.100 0.036 0.000 0.874 95 G HN 0.442 nan 8.290 nan 0.000 0.631 96 R N -0.193 120.312 120.500 0.009 0.000 2.240 96 R HA 0.219 4.558 4.340 -0.003 0.000 0.203 96 R C 0.972 177.279 176.300 0.011 0.000 1.011 96 R CA 1.611 57.710 56.100 -0.001 0.000 1.007 96 R CB -0.361 29.941 30.300 0.003 0.000 0.911 96 R HN 0.671 nan 8.270 nan 0.000 0.468 97 N N 1.397 120.112 118.700 0.025 0.000 2.602 97 N HA 0.284 5.023 4.740 -0.003 0.000 0.238 97 N C -1.227 174.300 175.510 0.029 0.000 1.084 97 N CA 0.060 53.131 53.050 0.036 0.000 0.952 97 N CB 0.891 39.412 38.487 0.056 0.000 1.244 97 N HN 0.318 nan 8.380 nan 0.000 0.512 98 L N 2.081 123.327 121.223 0.038 0.000 2.334 98 L HA 0.565 4.903 4.340 -0.003 0.000 0.276 98 L C -0.107 176.824 176.870 0.101 0.000 1.014 98 L CA -0.758 54.124 54.840 0.071 0.000 0.815 98 L CB 1.802 43.904 42.059 0.072 0.000 1.268 98 L HN 0.115 nan 8.230 nan 0.000 0.428 99 L N 2.410 123.701 121.223 0.113 0.000 2.346 99 L HA 0.442 4.780 4.340 -0.003 0.000 0.276 99 L C -0.655 176.247 176.870 0.054 0.000 1.006 99 L CA -0.511 54.373 54.840 0.074 0.000 0.817 99 L CB 2.262 44.350 42.059 0.049 0.000 1.272 99 L HN 0.626 nan 8.230 nan 0.000 0.421 100 C N 4.619 123.837 119.300 -0.137 0.000 2.223 100 C HA 0.350 4.809 4.460 -0.003 0.000 0.324 100 C C 0.998 175.849 174.990 -0.232 0.000 1.196 100 C CA -0.606 58.096 59.018 -0.526 0.000 1.628 100 C CB -0.225 27.061 27.740 -0.756 0.000 2.229 100 C HN 1.011 nan 8.230 nan 0.000 0.486 101 W N 5.703 126.846 121.300 -0.262 0.000 3.278 101 W HA 0.366 5.024 4.660 -0.003 0.000 0.308 101 W C 0.346 176.911 176.519 0.077 0.000 1.253 101 W CA -0.416 56.921 57.345 -0.013 0.000 1.759 101 W CB -0.376 29.048 29.460 -0.059 0.000 1.093 101 W HN 0.712 nan 8.180 nan 0.000 0.648 102 R N 1.451 121.454 120.500 -0.829 0.000 2.739 102 R HA 0.311 4.649 4.340 -0.003 0.000 0.266 102 R C -1.599 174.210 176.300 -0.819 0.000 1.044 102 R CA 0.066 55.711 56.100 -0.759 0.000 0.885 102 R CB 1.062 30.586 30.300 -1.294 0.000 1.260 102 R HN -0.013 nan 8.270 nan 0.000 0.477 103 S N 1.457 116.826 115.700 -0.552 0.000 2.546 103 S HA 0.736 5.204 4.470 -0.003 0.000 0.274 103 S C -1.375 172.882 174.600 -0.571 0.000 1.121 103 S CA -0.789 56.999 58.200 -0.686 0.000 0.887 103 S CB 1.970 64.858 63.200 -0.519 0.000 1.094 103 S HN 0.697 nan 8.310 nan 0.000 0.474 104 E N 1.082 120.798 120.200 -0.807 0.000 2.412 104 E HA 0.591 4.939 4.350 -0.003 0.000 0.279 104 E C -1.760 174.364 176.600 -0.793 0.000 0.984 104 E CA -1.011 55.002 56.400 -0.645 0.000 0.788 104 E CB 0.805 29.926 29.700 -0.966 0.000 1.277 104 E HN 0.446 nan 8.360 nan 0.000 0.455 105 F N 0.581 120.296 119.950 -0.392 0.000 2.397 105 F HA 0.476 5.002 4.527 -0.003 0.000 0.331 105 F C -0.342 175.131 175.800 -0.545 0.000 1.090 105 F CA -0.657 57.129 58.000 -0.357 0.000 1.065 105 F CB 0.954 39.895 39.000 -0.097 0.000 1.184 105 F HN 0.363 nan 8.300 nan 0.000 0.499 106 F N 3.778 123.701 119.950 -0.046 0.000 2.564 106 F HA 0.353 4.878 4.527 -0.003 0.000 0.368 106 F C -2.384 173.439 175.800 0.039 0.000 1.127 106 F CA -2.355 55.668 58.000 0.037 0.000 1.170 106 F CB 0.597 39.663 39.000 0.109 0.000 1.397 106 F HN 0.143 nan 8.300 nan 0.000 0.493 107 P HA 0.383 nan 4.420 nan 0.000 0.281 107 P C -1.184 176.048 177.300 -0.112 0.000 1.264 107 P CA -0.694 62.397 63.100 -0.016 0.000 0.824 107 P CB 2.416 34.071 31.700 -0.076 0.000 1.092 108 K N 1.166 121.378 120.400 -0.314 0.000 2.553 108 K HA 0.462 4.780 4.320 -0.003 0.000 0.250 108 K C -1.513 174.929 176.600 -0.263 0.000 0.953 108 K CA -0.490 55.700 56.287 -0.161 0.000 0.800 108 K CB 1.188 33.749 32.500 0.101 0.000 1.243 108 K HN 0.315 nan 8.250 nan 0.000 0.435 109 Y N 0.487 120.881 120.300 0.156 0.000 2.587 109 Y HA 0.283 4.832 4.550 -0.003 0.000 0.337 109 Y C 0.154 175.728 175.900 -0.545 0.000 1.065 109 Y CA -0.836 57.220 58.100 -0.073 0.000 1.126 109 Y CB 1.142 39.598 38.460 -0.007 0.000 1.279 109 Y HN 0.432 nan 8.280 nan 0.000 0.489 110 Q N 1.116 120.472 119.800 -0.740 0.000 2.283 110 Q HA 0.168 4.506 4.340 -0.003 0.000 0.301 110 Q C 0.896 176.789 176.000 -0.178 0.000 1.063 110 Q CA 1.701 57.075 55.803 -0.716 0.000 0.952 110 Q CB 0.263 28.847 28.738 -0.256 0.000 1.166 110 Q HN 1.044 nan 8.270 nan 0.000 0.381 111 G N 4.283 113.056 108.800 -0.045 0.000 2.234 111 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.235 111 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.235 111 G C -0.321 174.612 174.900 0.055 0.000 0.997 111 G CA 0.081 45.196 45.100 0.026 0.000 0.623 111 G HN 0.658 nan 8.290 nan 0.000 0.514 112 D N 2.131 122.576 120.400 0.076 0.000 2.425 112 D HA 0.398 5.036 4.640 -0.003 0.000 0.247 112 D C 0.898 177.249 176.300 0.084 0.000 1.147 112 D CA 0.375 54.432 54.000 0.095 0.000 0.879 112 D CB 0.697 41.571 40.800 0.124 0.000 1.179 112 D HN 0.582 nan 8.370 nan 0.000 0.456 113 E N 0.323 120.555 120.200 0.055 0.000 2.371 113 E HA 0.448 4.796 4.350 -0.003 0.000 0.257 113 E C 0.736 177.342 176.600 0.010 0.000 1.134 113 E CA -0.715 55.702 56.400 0.028 0.000 0.919 113 E CB 0.861 30.568 29.700 0.011 0.000 1.025 113 E HN 0.429 nan 8.360 nan 0.000 0.438 114 G N 0.083 108.870 108.800 -0.022 0.000 2.525 114 G HA2 0.403 4.361 3.960 -0.003 0.000 0.287 114 G HA3 0.403 4.361 3.960 -0.003 0.000 0.287 114 G C -0.478 174.374 174.900 -0.080 0.000 1.350 114 G CA -0.222 44.842 45.100 -0.060 0.000 1.039 114 G HN 0.500 nan 8.290 nan 0.000 0.513 115 T N -2.489 111.990 114.554 -0.124 0.000 2.906 115 T HA 0.515 4.863 4.350 -0.003 0.000 0.295 115 T C -0.932 173.644 174.700 -0.207 0.000 1.075 115 T CA -0.790 61.225 62.100 -0.143 0.000 1.005 115 T CB 2.481 71.281 68.868 -0.115 0.000 1.136 115 T HN 0.378 nan 8.240 nan 0.000 0.498 116 D N -0.523 119.771 120.400 -0.177 0.000 2.451 116 D HA 0.255 4.893 4.640 -0.003 0.000 0.259 116 D C -0.507 175.708 176.300 -0.141 0.000 1.201 116 D CA -0.816 53.065 54.000 -0.197 0.000 1.028 116 D CB 0.711 41.470 40.800 -0.068 0.000 1.095 116 D HN 0.620 nan 8.370 nan 0.000 0.539 117 W N 1.740 123.039 121.300 -0.003 0.000 2.322 117 W HA 0.168 4.826 4.660 -0.003 0.000 0.328 117 W C 0.787 177.300 176.519 -0.011 0.000 1.395 117 W CA 0.296 57.600 57.345 -0.068 0.000 1.267 117 W CB 0.033 29.441 29.460 -0.087 0.000 1.259 117 W HN 0.227 nan 8.180 nan 0.000 0.560 118 H N 0.441 119.464 119.070 -0.079 0.000 2.932 118 H HA 0.379 4.933 4.556 -0.003 0.000 0.307 118 H C -1.424 173.820 175.328 -0.139 0.000 1.391 118 H CA -1.370 54.618 56.048 -0.101 0.000 1.130 118 H CB 1.023 30.701 29.762 -0.141 0.000 1.836 118 H HN 0.510 nan 8.280 nan 0.000 0.522 119 Q N 1.271 121.079 119.800 0.012 0.000 2.304 119 Q HA 0.753 5.091 4.340 -0.003 0.000 0.270 119 Q C -1.037 175.083 176.000 0.200 0.000 1.035 119 Q CA -1.188 54.657 55.803 0.070 0.000 0.781 119 Q CB 3.081 31.872 28.738 0.087 0.000 1.261 119 Q HN 0.746 nan 8.270 nan 0.000 0.444 120 A N 1.978 124.966 122.820 0.280 0.000 2.351 120 A HA 0.751 5.069 4.320 -0.003 0.000 0.257 120 A C -0.366 177.324 177.584 0.176 0.000 1.087 120 A CA 0.094 52.292 52.037 0.268 0.000 0.798 120 A CB 0.662 19.846 19.000 0.307 0.000 1.033 120 A HN 0.882 nan 8.150 nan 0.000 0.488 121 A N 0.283 123.197 122.820 0.156 0.000 2.330 121 A HA 0.635 4.953 4.320 -0.003 0.000 0.329 121 A C 0.806 178.385 177.584 -0.007 0.000 1.135 121 A CA 0.145 52.209 52.037 0.045 0.000 0.817 121 A CB 0.588 19.706 19.000 0.197 0.000 1.269 121 A HN 1.399 nan 8.150 nan 0.000 0.469 122 T N -0.917 113.493 114.554 -0.241 0.000 3.272 122 T HA 0.316 4.664 4.350 -0.003 0.000 0.250 122 T C -0.244 174.377 174.700 -0.132 0.000 1.082 122 T CA -0.014 62.010 62.100 -0.127 0.000 0.968 122 T CB -1.073 67.695 68.868 -0.165 0.000 1.015 122 T HN 0.267 nan 8.240 nan 0.000 0.563 123 F N 2.296 122.313 119.950 0.110 0.000 2.418 123 F HA 0.582 5.107 4.527 -0.003 0.000 0.341 123 F C 1.089 176.993 175.800 0.173 0.000 1.120 123 F CA -1.569 56.501 58.000 0.116 0.000 1.232 123 F CB 0.305 39.353 39.000 0.081 0.000 1.175 123 F HN 0.168 nan 8.300 nan 0.000 0.569 124 A N 2.299 125.355 122.820 0.394 0.000 2.477 124 A HA 0.072 4.390 4.320 -0.003 0.000 0.246 124 A C 1.348 179.107 177.584 0.291 0.000 1.078 124 A CA -0.099 52.138 52.037 0.334 0.000 0.770 124 A CB -0.326 18.825 19.000 0.251 0.000 1.011 124 A HN 1.070 nan 8.150 nan 0.000 0.494 125 H N 2.425 121.588 119.070 0.154 0.000 2.326 125 H HA -0.091 4.463 4.556 -0.003 0.000 0.301 125 H C 2.132 177.482 175.328 0.036 0.000 1.081 125 H CA 1.304 57.413 56.048 0.102 0.000 1.334 125 H CB 0.201 30.023 29.762 0.100 0.000 1.385 125 H HN 0.775 nan 8.280 nan 0.000 0.504 126 A N -0.108 122.727 122.820 0.026 0.000 1.978 126 A HA -0.181 4.137 4.320 -0.003 0.000 0.220 126 A C 2.316 179.851 177.584 -0.082 0.000 1.170 126 A CA 2.370 54.341 52.037 -0.110 0.000 0.636 126 A CB -0.628 18.293 19.000 -0.131 0.000 0.810 126 A HN 0.692 nan 8.150 nan 0.000 0.448 127 T N -6.869 107.648 114.554 -0.060 0.000 2.975 127 T HA 0.439 4.787 4.350 -0.003 0.000 0.261 127 T C 1.412 176.099 174.700 -0.021 0.000 0.984 127 T CA 1.026 63.082 62.100 -0.072 0.000 0.911 127 T CB 0.365 69.138 68.868 -0.159 0.000 1.127 127 T HN 1.763 nan 8.240 nan 0.000 0.514 128 G N 2.041 110.868 108.800 0.044 0.000 2.184 128 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.264 128 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.264 128 G C -0.013 174.923 174.900 0.059 0.000 0.975 128 G CA 0.314 45.427 45.100 0.022 0.000 0.642 128 G HN 0.693 nan 8.290 nan 0.000 0.536 129 K N 1.736 122.208 120.400 0.119 0.000 2.326 129 K HA 0.356 4.674 4.320 -0.003 0.000 0.275 129 K C -2.082 174.758 176.600 0.400 0.000 1.018 129 K CA -1.187 55.218 56.287 0.198 0.000 0.962 129 K CB 0.987 33.571 32.500 0.139 0.000 0.953 129 K HN 0.149 nan 8.250 nan 0.000 0.475 130 P HA 0.028 nan 4.420 nan 0.000 0.276 130 P C -0.653 176.720 177.300 0.121 0.000 1.235 130 P CA 0.058 63.339 63.100 0.301 0.000 0.772 130 P CB 1.093 32.935 31.700 0.237 0.000 0.871 131 Q N 2.158 121.940 119.800 -0.030 0.000 2.339 131 Q HA 0.127 4.465 4.340 -0.003 0.000 0.205 131 Q C 0.885 176.538 176.000 -0.578 0.000 0.925 131 Q CA 0.675 56.350 55.803 -0.214 0.000 0.898 131 Q CB 0.106 28.735 28.738 -0.183 0.000 1.013 131 Q HN 0.571 nan 8.270 nan 0.000 0.504 132 I N -1.640 118.608 120.570 -0.537 0.000 2.466 132 I HA 0.482 4.650 4.170 -0.003 0.000 0.289 132 I C -1.238 174.709 176.117 -0.284 0.000 1.026 132 I CA -0.817 60.136 61.300 -0.579 0.000 1.078 132 I CB 1.557 39.130 38.000 -0.712 0.000 1.249 132 I HN -0.164 nan 8.210 nan 0.000 0.429 133 I N 6.405 126.840 120.570 -0.226 0.000 2.447 133 I HA 0.378 4.546 4.170 -0.003 0.000 0.287 133 I C -1.114 175.003 176.117 -0.000 0.000 1.023 133 I CA -0.308 60.958 61.300 -0.057 0.000 1.083 133 I CB 1.359 39.324 38.000 -0.058 0.000 1.245 133 I HN 0.619 nan 8.210 nan 0.000 0.434 134 W N 6.830 128.086 121.300 -0.073 0.000 2.359 134 W HA 0.461 5.119 4.660 -0.004 0.000 0.344 134 W C -2.147 174.385 176.519 0.021 0.000 1.170 134 W CA -1.693 55.656 57.345 0.007 0.000 1.296 134 W CB 0.032 29.580 29.460 0.147 0.000 1.197 134 W HN 0.156 nan 8.180 nan 0.000 0.618 135 P HA 0.115 nan 4.420 nan 0.000 0.269 135 P C -0.738 176.677 177.300 0.192 0.000 1.209 135 P CA 0.215 63.422 63.100 0.179 0.000 0.776 135 P CB 0.682 32.477 31.700 0.159 0.000 0.876 136 S N 0.368 116.148 115.700 0.134 0.000 2.556 136 S HA 0.441 4.910 4.470 -0.003 0.000 0.271 136 S C -0.769 173.878 174.600 0.079 0.000 1.135 136 S CA -0.984 57.279 58.200 0.106 0.000 0.858 136 S CB 1.443 64.704 63.200 0.101 0.000 1.114 136 S HN 0.227 nan 8.310 nan 0.000 0.468 141 P HA 0.603 nan 4.420 nan 0.000 0.271 141 P C -0.746 176.594 177.300 0.067 0.000 1.226 141 P CA 0.235 63.366 63.100 0.052 0.000 0.765 141 P CB 1.578 33.304 31.700 0.042 0.000 0.835 142 A N 3.729 126.598 122.820 0.083 0.000 2.320 142 A HA 0.372 4.690 4.320 -0.003 0.000 0.287 142 A C -0.229 177.420 177.584 0.108 0.000 1.181 142 A CA -0.507 51.599 52.037 0.114 0.000 0.831 142 A CB -0.280 18.788 19.000 0.113 0.000 1.102 142 A HN 0.534 nan 8.150 nan 0.000 0.513 143 F N 3.248 123.149 119.950 -0.082 0.000 2.553 143 F HA 0.332 4.857 4.527 -0.003 0.000 0.356 143 F C 1.001 176.698 175.800 -0.172 0.000 1.142 143 F CA 0.116 57.948 58.000 -0.279 0.000 1.322 143 F CB 0.601 39.224 39.000 -0.628 0.000 1.126 143 F HN 0.554 nan 8.300 nan 0.000 0.599 144 I N 2.053 122.046 120.570 -0.963 0.000 3.994 144 I HA 0.473 4.641 4.170 -0.003 0.000 0.323 144 I C 0.530 176.196 176.117 -0.751 0.000 1.501 144 I CA -0.387 60.541 61.300 -0.619 0.000 1.112 144 I CB -0.130 37.578 38.000 -0.487 0.000 1.254 144 I HN 0.591 nan 8.210 nan 0.000 0.495 145 G N 0.922 108.752 108.800 -1.617 0.000 2.572 145 G HA2 0.477 4.436 3.960 -0.003 0.000 0.261 145 G HA3 0.477 4.436 3.960 -0.003 0.000 0.261 145 G C -0.683 174.424 174.900 0.344 0.000 1.197 145 G CA -0.046 44.658 45.100 -0.660 0.000 0.870 145 G HN 0.184 nan 8.290 nan 0.000 0.548 146 T N 0.419 115.343 114.554 0.618 0.000 2.971 146 T HA 0.386 4.734 4.350 -0.003 0.000 0.304 146 T C -0.241 174.741 174.700 0.470 0.000 1.038 146 T CA -0.810 61.675 62.100 0.641 0.000 1.007 146 T CB 0.659 69.880 68.868 0.589 0.000 1.055 146 T HN 0.289 nan 8.240 nan 0.000 0.451 147 I N 4.982 125.672 120.570 0.200 0.000 2.587 147 I HA 0.193 4.361 4.170 -0.003 0.000 0.284 147 I C 0.950 177.057 176.117 -0.017 0.000 1.134 147 I CA 0.324 61.558 61.300 -0.109 0.000 1.410 147 I CB 0.401 38.222 38.000 -0.297 0.000 1.392 147 I HN 0.655 nan 8.210 nan 0.000 0.545 148 T N 6.414 120.833 114.554 -0.225 0.000 2.794 148 T HA 0.470 4.818 4.350 -0.003 0.000 0.280 148 T C 0.041 174.471 174.700 -0.450 0.000 0.987 148 T CA -0.461 61.411 62.100 -0.379 0.000 0.993 148 T CB 1.890 70.375 68.868 -0.638 0.000 0.939 148 T HN 0.257 nan 8.240 nan 0.000 0.449 149 V N 3.678 123.473 119.914 -0.199 0.000 2.313 149 V HA 0.296 4.414 4.120 -0.003 0.000 0.278 149 V C -0.825 175.255 176.094 -0.023 0.000 1.017 149 V CA -1.054 61.195 62.300 -0.085 0.000 0.823 149 V CB 0.736 32.559 31.823 0.000 0.000 1.010 149 V HN 0.927 nan 8.190 nan 0.000 0.443 150 W N 4.798 126.014 121.300 -0.140 0.000 2.317 150 W HA 0.480 5.138 4.660 -0.004 0.000 0.327 150 W C 0.349 176.883 176.519 0.026 0.000 1.036 150 W CA -0.100 57.212 57.345 -0.055 0.000 1.419 150 W CB 1.089 30.598 29.460 0.081 0.000 1.253 150 W HN 0.495 nan 8.180 nan 0.000 0.392 151 T N 4.922 119.489 114.554 0.023 0.000 2.799 151 T HA 0.491 4.839 4.350 -0.003 0.000 0.286 151 T C 0.133 174.815 174.700 -0.031 0.000 0.973 151 T CA -0.472 61.729 62.100 0.168 0.000 1.035 151 T CB 1.256 70.376 68.868 0.419 0.000 0.932 151 T HN 0.479 nan 8.240 nan 0.000 0.469 152 A N 3.123 126.085 122.820 0.237 0.000 2.396 152 A HA 0.495 4.813 4.320 -0.003 0.000 0.279 152 A C 0.488 178.246 177.584 0.289 0.000 1.165 152 A CA -0.350 51.808 52.037 0.202 0.000 0.824 152 A CB -0.304 18.895 19.000 0.331 0.000 1.100 152 A HN 0.794 nan 8.150 nan 0.000 0.516 153 F N 1.418 121.234 119.950 -0.223 0.000 2.473 153 F HA 0.063 4.588 4.527 -0.003 0.000 0.294 153 F C 1.813 177.471 175.800 -0.238 0.000 1.103 153 F CA 1.259 59.052 58.000 -0.345 0.000 1.442 153 F CB -0.284 38.193 39.000 -0.870 0.000 1.097 153 F HN 0.617 nan 8.300 nan 0.000 0.547 154 T N -2.628 111.950 114.554 0.040 0.000 2.883 154 T HA 0.394 4.742 4.350 -0.003 0.000 0.284 154 T C -0.424 174.403 174.700 0.212 0.000 1.041 154 T CA -0.817 61.347 62.100 0.107 0.000 1.007 154 T CB 1.266 70.139 68.868 0.008 0.000 1.220 154 T HN 0.312 nan 8.240 nan 0.000 0.552 155 H N -0.865 118.222 119.070 0.028 0.000 2.707 155 H HA 0.587 5.141 4.556 -0.003 0.000 0.359 155 H C -0.228 175.138 175.328 0.063 0.000 1.113 155 H CA -0.780 55.301 56.048 0.055 0.000 1.422 155 H CB 0.604 30.385 29.762 0.033 0.000 1.443 155 H HN 0.526 nan 8.280 nan 0.000 0.591 156 S N 2.566 118.293 115.700 0.044 0.000 2.498 156 S HA 0.283 4.751 4.470 -0.003 0.000 0.324 156 S C -0.360 174.154 174.600 -0.143 0.000 1.071 156 S CA -0.415 57.760 58.200 -0.041 0.000 1.113 156 S CB 0.095 63.363 63.200 0.113 0.000 0.976 156 S HN 0.898 nan 8.310 nan 0.000 0.462 157 T N 1.495 115.883 114.554 -0.278 0.000 2.910 157 T HA 0.513 4.861 4.350 -0.003 0.000 0.287 157 T C 0.839 175.426 174.700 -0.189 0.000 1.050 157 T CA -0.766 61.206 62.100 -0.214 0.000 1.011 157 T CB 1.101 69.816 68.868 -0.255 0.000 1.195 157 T HN 0.482 nan 8.240 nan 0.000 0.540 158 E N -0.209 119.910 120.200 -0.135 0.000 2.106 158 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 158 E C 2.079 178.595 176.600 -0.141 0.000 0.984 158 E CA 0.874 57.201 56.400 -0.122 0.000 0.806 158 E CB -0.011 29.641 29.700 -0.080 0.000 0.750 158 E HN 0.741 nan 8.360 nan 0.000 0.458 159 Q N 1.196 120.906 119.800 -0.151 0.000 2.119 159 Q HA -0.140 4.198 4.340 -0.003 0.000 0.201 159 Q C 1.241 177.034 176.000 -0.345 0.000 0.972 159 Q CA 1.507 57.210 55.803 -0.167 0.000 0.847 159 Q CB -0.036 28.636 28.738 -0.110 0.000 0.903 159 Q HN 0.344 nan 8.270 nan 0.000 0.433 160 N N -1.719 116.699 118.700 -0.470 0.000 2.295 160 N HA 0.144 4.882 4.740 -0.003 0.000 0.221 160 N C 0.110 175.380 175.510 -0.400 0.000 1.129 160 N CA 0.315 52.860 53.050 -0.842 0.000 0.836 160 N CB 0.875 38.941 38.487 -0.701 0.000 1.040 160 N HN 0.252 nan 8.380 nan 0.000 0.494 161 G N 1.313 109.977 108.800 -0.227 0.000 2.204 161 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.244 161 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.244 161 G C 0.387 175.213 174.900 -0.123 0.000 1.062 161 G CA -0.192 44.846 45.100 -0.104 0.000 0.798 161 G HN 0.763 nan 8.290 nan 0.000 0.496 162 C N -0.853 118.347 119.300 -0.167 0.000 2.741 162 C HA 0.688 5.147 4.460 -0.003 0.000 0.403 162 C C 1.356 176.180 174.990 -0.277 0.000 1.282 162 C CA -1.591 57.298 59.018 -0.216 0.000 2.053 162 C CB -0.105 27.513 27.740 -0.203 0.000 2.731 162 C HN 0.562 nan 8.230 nan 0.000 0.680 163 L N 2.007 122.981 121.223 -0.414 0.000 2.476 163 L HA 0.334 4.672 4.340 -0.003 0.000 0.264 163 L C 0.609 177.247 176.870 -0.386 0.000 1.224 163 L CA 0.996 55.559 54.840 -0.461 0.000 0.821 163 L CB -0.141 41.492 42.059 -0.711 0.000 1.101 163 L HN 0.812 nan 8.230 nan 0.000 0.488 164 Q N 1.440 121.006 119.800 -0.390 0.000 2.304 164 Q HA 0.643 4.981 4.340 -0.003 0.000 0.270 164 Q C -1.408 174.446 176.000 -0.243 0.000 1.035 164 Q CA -0.394 55.219 55.803 -0.316 0.000 0.781 164 Q CB 2.354 30.846 28.738 -0.410 0.000 1.261 164 Q HN 0.408 nan 8.270 nan 0.000 0.444 165 L N 1.922 123.017 121.223 -0.214 0.000 2.322 165 L HA 0.651 4.989 4.340 -0.003 0.000 0.269 165 L C -0.617 176.241 176.870 -0.019 0.000 1.012 165 L CA -0.836 53.817 54.840 -0.313 0.000 0.815 165 L CB 1.878 43.240 42.059 -1.161 0.000 1.295 165 L HN 0.509 nan 8.230 nan 0.000 0.438 166 M N 2.838 122.460 119.600 0.037 0.000 2.181 166 M HA 0.451 4.929 4.480 -0.003 0.000 0.323 166 M C -2.483 173.932 176.300 0.191 0.000 1.004 166 M CA -1.603 53.704 55.300 0.012 0.000 0.941 166 M CB 2.209 34.636 32.600 -0.289 0.000 1.579 166 M HN 0.203 nan 8.290 nan 0.000 0.427 167 P HA 0.267 nan 4.420 nan 0.000 0.271 167 P C 0.016 177.309 177.300 -0.012 0.000 1.238 167 P CA 0.632 63.787 63.100 0.093 0.000 0.794 167 P CB 0.378 32.104 31.700 0.043 0.000 0.959 168 G N -0.345 108.407 108.800 -0.080 0.000 2.692 168 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.248 168 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.248 168 G C -0.064 174.784 174.900 -0.087 0.000 1.340 168 G CA -0.138 44.900 45.100 -0.104 0.000 0.896 168 G HN 0.606 nan 8.290 nan 0.000 0.570 175 Y N 3.019 123.280 120.300 -0.065 0.000 2.567 175 Y HA 0.459 5.008 4.550 -0.003 0.000 0.333 175 Y C -0.642 175.219 175.900 -0.067 0.000 1.106 175 Y CA -0.717 57.337 58.100 -0.077 0.000 1.157 175 Y CB 1.106 39.519 38.460 -0.078 0.000 1.277 175 Y HN 0.063 nan 8.280 nan 0.000 0.490 222 Y N 0.546 120.916 120.300 0.116 0.000 2.377 222 Y HA 0.630 5.178 4.550 -0.003 0.000 0.330 222 Y C -2.802 173.084 175.900 -0.023 0.000 1.108 222 Y CA -2.233 55.891 58.100 0.040 0.000 1.308 222 Y CB -0.359 38.125 38.460 0.039 0.000 1.216 222 Y HN 0.367 nan 8.280 nan 0.000 0.518 223 P HA 0.341 nan 4.420 nan 0.000 0.287 223 P C -0.417 176.815 177.300 -0.114 0.000 1.281 223 P CA -0.513 62.526 63.100 -0.102 0.000 0.781 223 P CB 1.234 32.887 31.700 -0.079 0.000 0.903 224 M N 5.621 125.112 119.600 -0.182 0.000 3.117 224 M HA 0.162 4.640 4.480 -0.003 0.000 0.292 224 M C -0.664 175.554 176.300 -0.136 0.000 1.357 224 M CA -1.189 54.010 55.300 -0.168 0.000 1.463 224 M CB -0.974 31.463 32.600 -0.271 0.000 1.105 224 M HN 0.112 nan 8.290 nan 0.000 0.553 225 V N 3.256 123.127 119.914 -0.071 0.000 2.614 225 V HA 0.618 4.736 4.120 -0.003 0.000 0.291 225 V C -0.611 175.494 176.094 0.019 0.000 1.049 225 V CA -0.470 61.807 62.300 -0.039 0.000 1.038 225 V CB 0.611 32.421 31.823 -0.023 0.000 0.980 225 V HN 0.667 nan 8.190 nan 0.000 0.481 226 L N 3.531 124.790 121.223 0.059 0.000 2.388 226 L HA 0.653 4.992 4.340 -0.003 0.000 0.264 226 L C -0.122 176.843 176.870 0.158 0.000 0.998 226 L CA -0.882 54.033 54.840 0.126 0.000 0.817 226 L CB 2.350 44.525 42.059 0.193 0.000 1.338 226 L HN 0.601 nan 8.230 nan 0.000 0.414 227 K N 1.852 122.347 120.400 0.157 0.000 2.090 227 K HA 0.440 4.759 4.320 -0.003 0.000 0.250 227 K C -2.481 174.230 176.600 0.185 0.000 1.004 227 K CA -1.456 54.929 56.287 0.163 0.000 0.919 227 K CB 0.585 33.162 32.500 0.128 0.000 1.045 227 K HN 0.186 nan 8.250 nan 0.000 0.471 228 P HA 0.017 nan 4.420 nan 0.000 0.265 228 P C 0.256 177.676 177.300 0.199 0.000 1.193 228 P CA 0.836 64.045 63.100 0.181 0.000 0.765 228 P CB 0.650 32.431 31.700 0.135 0.000 0.823 229 G N 1.460 110.417 108.800 0.261 0.000 2.217 229 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.246 229 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.246 229 G C 0.061 175.113 174.900 0.252 0.000 0.990 229 G CA -0.254 45.033 45.100 0.313 0.000 0.627 229 G HN 0.547 nan 8.290 nan 0.000 0.522 230 E N 0.366 120.701 120.200 0.226 0.000 2.283 230 E HA 0.695 5.043 4.350 -0.003 0.000 0.267 230 E C 0.234 176.976 176.600 0.237 0.000 1.045 230 E CA 0.049 56.564 56.400 0.192 0.000 0.884 230 E CB 1.680 31.482 29.700 0.170 0.000 1.106 230 E HN 0.809 nan 8.360 nan 0.000 0.408 231 A N 1.295 124.241 122.820 0.210 0.000 2.556 231 A HA 0.588 4.907 4.320 -0.003 0.000 0.294 231 A C -1.491 176.239 177.584 0.243 0.000 1.091 231 A CA -0.646 51.546 52.037 0.258 0.000 0.704 231 A CB 1.986 21.108 19.000 0.204 0.000 1.300 231 A HN 0.354 nan 8.150 nan 0.000 0.406 232 V N 2.008 122.101 119.914 0.298 0.000 2.540 232 V HA 0.693 4.811 4.120 -0.003 0.000 0.302 232 V C -1.091 175.196 176.094 0.321 0.000 1.035 232 V CA -0.666 61.811 62.300 0.294 0.000 0.873 232 V CB 1.212 33.172 31.823 0.227 0.000 0.992 232 V HN 0.681 nan 8.190 nan 0.000 0.428 233 I N 8.229 128.989 120.570 0.317 0.000 2.378 233 I HA 0.629 4.797 4.170 -0.003 0.000 0.291 233 I C -0.704 175.675 176.117 0.437 0.000 0.992 233 I CA -0.435 60.988 61.300 0.204 0.000 1.154 233 I CB 1.361 39.452 38.000 0.153 0.000 1.315 233 I HN 0.741 nan 8.210 nan 0.000 0.448 234 F N 2.633 122.744 119.950 0.268 0.000 2.668 234 F HA 0.525 5.050 4.527 -0.003 0.000 0.309 234 F C -1.439 174.520 175.800 0.266 0.000 1.117 234 F CA -1.542 56.641 58.000 0.305 0.000 0.951 234 F CB 0.542 39.655 39.000 0.188 0.000 1.323 234 F HN 0.265 nan 8.300 nan 0.000 0.451 235 W N 2.200 123.799 121.300 0.498 0.000 2.210 235 W HA 0.334 4.992 4.660 -0.003 0.000 0.330 235 W C 1.706 178.476 176.519 0.419 0.000 1.334 235 W CA 0.522 58.097 57.345 0.382 0.000 1.227 235 W CB 1.464 31.108 29.460 0.308 0.000 1.178 235 W HN 0.836 nan 8.180 nan 0.000 0.560 236 S N 0.784 116.837 115.700 0.589 0.000 2.420 236 S HA -0.302 4.166 4.470 -0.003 0.000 0.237 236 S C 1.159 175.983 174.600 0.374 0.000 1.023 236 S CA 1.626 60.092 58.200 0.444 0.000 0.991 236 S CB -0.354 63.040 63.200 0.324 0.000 0.792 236 S HN 0.688 nan 8.310 nan 0.000 0.488 237 N N 0.842 119.743 118.700 0.336 0.000 2.251 237 N HA 0.068 4.806 4.740 -0.003 0.000 0.217 237 N C -0.652 174.983 175.510 0.210 0.000 1.124 237 N CA -0.068 53.109 53.050 0.211 0.000 0.843 237 N CB -0.388 38.151 38.487 0.087 0.000 1.024 237 N HN 0.173 nan 8.380 nan 0.000 0.501 238 T N 1.856 116.581 114.554 0.284 0.000 2.919 238 T HA 0.083 4.431 4.350 -0.003 0.000 0.302 238 T C 0.481 175.275 174.700 0.158 0.000 1.031 238 T CA -0.351 61.875 62.100 0.211 0.000 1.127 238 T CB 0.788 69.807 68.868 0.253 0.000 0.952 238 T HN 0.232 nan 8.240 nan 0.000 0.540 239 M N 5.921 125.586 119.600 0.108 0.000 2.327 239 M HA 0.085 4.563 4.480 -0.003 0.000 0.353 239 M C 0.005 176.389 176.300 0.140 0.000 1.539 239 M CA 0.642 55.994 55.300 0.086 0.000 1.039 239 M CB -0.178 32.456 32.600 0.057 0.000 1.967 239 M HN 0.792 nan 8.290 nan 0.000 0.459 240 H N 3.024 122.040 119.070 -0.090 0.000 2.990 240 H HA 0.944 5.498 4.556 -0.003 0.000 0.336 240 H C -2.032 172.998 175.328 -0.496 0.000 1.306 240 H CA -0.824 55.079 56.048 -0.241 0.000 1.118 240 H CB 0.591 30.039 29.762 -0.524 0.000 1.856 240 H HN 0.765 nan 8.280 nan 0.000 0.538 241 A N 0.573 122.952 122.820 -0.735 0.000 2.533 241 A HA 0.763 5.081 4.320 -0.003 0.000 0.293 241 A C -1.039 176.255 177.584 -0.483 0.000 1.228 241 A CA -0.159 51.380 52.037 -0.831 0.000 0.689 241 A CB 1.393 19.407 19.000 -1.644 0.000 1.303 241 A HN 1.394 nan 8.150 nan 0.000 0.444 242 S N -0.897 114.575 115.700 -0.381 0.000 2.537 242 S HA 0.684 5.153 4.470 -0.003 0.000 0.271 242 S C -1.089 173.383 174.600 -0.214 0.000 1.148 242 S CA -0.644 57.401 58.200 -0.259 0.000 0.868 242 S CB 0.534 63.643 63.200 -0.152 0.000 1.115 242 S HN 0.797 nan 8.310 nan 0.000 0.461 243 L N 2.333 123.451 121.223 -0.176 0.000 2.421 243 L HA 0.590 4.929 4.340 -0.003 0.000 0.263 243 L C -1.982 174.846 176.870 -0.069 0.000 1.122 243 L CA -2.350 52.415 54.840 -0.125 0.000 0.804 243 L CB 1.036 43.023 42.059 -0.119 0.000 1.150 243 L HN 0.528 nan 8.230 nan 0.000 0.457 244 P HA 0.018 nan 4.420 nan 0.000 0.276 244 P C -1.245 176.092 177.300 0.062 0.000 1.252 244 P CA -0.253 62.860 63.100 0.022 0.000 0.802 244 P CB 0.679 32.391 31.700 0.020 0.000 1.035 245 H N 1.573 120.647 119.070 0.008 0.000 2.705 245 H HA 0.215 4.769 4.556 -0.003 0.000 0.291 245 H C 0.198 175.545 175.328 0.031 0.000 1.085 245 H CA 0.198 56.258 56.048 0.021 0.000 1.357 245 H CB -0.056 29.737 29.762 0.051 0.000 1.419 245 H HN 0.306 nan 8.280 nan 0.000 0.462 246 T N 1.518 116.201 114.554 0.216 0.000 3.228 246 T HA 0.353 4.701 4.350 -0.003 0.000 0.278 246 T C 0.971 175.779 174.700 0.181 0.000 1.014 246 T CA -0.172 62.037 62.100 0.181 0.000 0.904 246 T CB 0.271 69.183 68.868 0.072 0.000 1.110 246 T HN 0.504 nan 8.240 nan 0.000 0.541 247 G N 1.712 110.684 108.800 0.287 0.000 2.574 247 G HA2 0.540 4.498 3.960 -0.003 0.000 0.248 247 G HA3 0.540 4.498 3.960 -0.003 0.000 0.248 247 G C 0.030 175.109 174.900 0.298 0.000 1.422 247 G CA -0.338 44.895 45.100 0.221 0.000 1.051 247 G HN 0.576 nan 8.290 nan 0.000 0.560 248 S N -1.217 114.635 115.700 0.253 0.000 2.632 248 S HA 0.239 4.708 4.470 -0.003 0.000 0.267 248 S C 0.906 175.631 174.600 0.207 0.000 1.276 248 S CA -0.367 57.947 58.200 0.190 0.000 0.998 248 S CB 1.563 64.852 63.200 0.148 0.000 0.953 248 S HN 0.527 nan 8.310 nan 0.000 0.547 249 K N 0.281 120.760 120.400 0.132 0.000 2.439 249 K HA -0.033 4.285 4.320 -0.003 0.000 0.197 249 K C 1.624 178.326 176.600 0.170 0.000 1.041 249 K CA 1.337 57.689 56.287 0.108 0.000 0.970 249 K CB -0.455 32.081 32.500 0.061 0.000 0.773 249 K HN 0.895 nan 8.250 nan 0.000 0.479 250 T N -1.940 112.728 114.554 0.190 0.000 3.060 250 T HA -0.018 4.330 4.350 -0.003 0.000 0.249 250 T C 0.349 175.226 174.700 0.295 0.000 1.079 250 T CA -0.150 62.086 62.100 0.227 0.000 1.013 250 T CB 0.032 68.997 68.868 0.161 0.000 0.975 250 T HN -0.076 nan 8.240 nan 0.000 0.518 251 D N 2.015 122.598 120.400 0.305 0.000 2.479 251 D HA 0.251 4.889 4.640 -0.003 0.000 0.218 251 D C -0.613 175.953 176.300 0.442 0.000 1.131 251 D CA -1.014 53.169 54.000 0.305 0.000 0.916 251 D CB -0.186 40.786 40.800 0.286 0.000 1.022 251 D HN 0.565 nan 8.370 nan 0.000 0.515 252 Y N 1.323 121.861 120.300 0.397 0.000 2.457 252 Y HA 0.609 5.157 4.550 -0.003 0.000 0.333 252 Y C -0.244 175.803 175.900 0.244 0.000 1.119 252 Y CA -1.379 56.938 58.100 0.362 0.000 1.143 252 Y CB 0.942 39.676 38.460 0.457 0.000 1.230 252 Y HN 0.077 nan 8.280 nan 0.000 0.469 253 R N 4.145 124.779 120.500 0.224 0.000 2.460 253 R HA 0.582 4.920 4.340 -0.003 0.000 0.303 253 R C -1.891 174.533 176.300 0.207 0.000 0.968 253 R CA -0.822 55.352 56.100 0.124 0.000 0.889 253 R CB 1.553 31.904 30.300 0.086 0.000 1.123 253 R HN 1.001 nan 8.270 nan 0.000 0.455 254 M N 3.260 122.935 119.600 0.124 0.000 2.106 254 M HA 0.418 4.896 4.480 -0.003 0.000 0.288 254 M C -1.215 174.897 176.300 -0.313 0.000 0.941 254 M CA -0.410 54.882 55.300 -0.014 0.000 0.934 254 M CB 1.862 34.421 32.600 -0.068 0.000 1.551 254 M HN 0.647 nan 8.290 nan 0.000 0.437 255 G N 3.358 111.859 108.800 -0.497 0.000 2.388 255 G HA2 0.613 4.572 3.960 -0.003 0.000 0.330 255 G HA3 0.613 4.572 3.960 -0.003 0.000 0.330 255 G C -1.944 172.270 174.900 -1.144 0.000 1.142 255 G CA -0.406 43.891 45.100 -1.337 0.000 0.908 255 G HN 0.634 nan 8.290 nan 0.000 0.473 256 F N 2.665 121.680 119.950 -1.559 0.000 2.427 256 F HA 0.708 5.232 4.527 -0.004 0.000 0.348 256 F C 0.046 175.254 175.800 -0.985 0.000 1.125 256 F CA -1.342 55.742 58.000 -1.526 0.000 0.989 256 F CB 1.524 39.199 39.000 -2.209 0.000 1.165 256 F HN 0.634 nan 8.300 nan 0.000 0.442 257 A N 4.783 126.832 122.820 -1.286 0.000 2.317 257 A HA 0.894 5.212 4.320 -0.003 0.000 0.327 257 A C -1.092 175.856 177.584 -1.061 0.000 1.178 257 A CA -0.249 51.288 52.037 -0.834 0.000 0.817 257 A CB 0.680 19.566 19.000 -0.190 0.000 1.189 257 A HN 1.219 nan 8.150 nan 0.000 0.489 258 A N 2.959 125.348 122.820 -0.719 0.000 2.330 258 A HA 0.734 5.052 4.320 -0.003 0.000 0.313 258 A C -0.145 177.127 177.584 -0.520 0.000 1.124 258 A CA -0.682 50.936 52.037 -0.697 0.000 0.774 258 A CB 0.852 19.589 19.000 -0.439 0.000 1.198 258 A HN 0.836 nan 8.150 nan 0.000 0.465 259 R N 1.190 121.250 120.500 -0.733 0.000 2.460 259 R HA 0.595 4.933 4.340 -0.003 0.000 0.303 259 R C -1.673 174.331 176.300 -0.493 0.000 0.968 259 R CA -0.321 55.494 56.100 -0.475 0.000 0.889 259 R CB 1.468 31.461 30.300 -0.512 0.000 1.123 259 R HN 0.706 nan 8.270 nan 0.000 0.455 260 Y N 0.831 121.144 120.300 0.021 0.000 2.485 260 Y HA 0.555 5.104 4.550 -0.002 0.000 0.345 260 Y C -0.011 176.008 175.900 0.198 0.000 0.998 260 Y CA -1.055 57.107 58.100 0.102 0.000 1.059 260 Y CB 2.176 40.616 38.460 -0.034 0.000 1.234 260 Y HN 0.289 nan 8.280 nan 0.000 0.461 261 V N -0.006 120.070 119.914 0.269 0.000 2.888 261 V HA 0.714 4.832 4.120 -0.003 0.000 0.309 261 V C -2.958 173.086 176.094 -0.083 0.000 1.114 261 V CA -2.808 59.518 62.300 0.043 0.000 0.940 261 V CB 2.120 33.816 31.823 -0.212 0.000 1.021 261 V HN 0.528 nan 8.190 nan 0.000 0.426 262 P HA 0.139 nan 4.420 nan 0.000 0.271 262 P C 1.069 178.217 177.300 -0.254 0.000 1.233 262 P CA 0.656 63.645 63.100 -0.186 0.000 0.789 262 P CB 0.686 32.267 31.700 -0.198 0.000 0.951 263 T N -2.068 112.391 114.554 -0.157 0.000 2.803 263 T HA -0.224 4.124 4.350 -0.003 0.000 0.269 263 T C 1.668 176.074 174.700 -0.490 0.000 1.052 263 T CA 1.186 63.189 62.100 -0.161 0.000 1.136 263 T CB -0.876 68.012 68.868 0.035 0.000 0.864 263 T HN 0.522 nan 8.240 nan 0.000 0.467 264 Q N 1.353 120.688 119.800 -0.775 0.000 2.437 264 Q HA 0.064 4.402 4.340 -0.003 0.000 0.210 264 Q C 0.657 176.364 176.000 -0.489 0.000 0.972 264 Q CA 0.384 55.491 55.803 -1.160 0.000 0.903 264 Q CB -0.886 27.441 28.738 -0.684 0.000 0.967 264 Q HN 0.460 nan 8.270 nan 0.000 0.486 265 V N 2.468 122.078 119.914 -0.506 0.000 2.649 265 V HA 0.069 4.187 4.120 -0.003 0.000 0.292 265 V C 0.071 175.880 176.094 -0.474 0.000 1.055 265 V CA -0.456 61.504 62.300 -0.568 0.000 1.023 265 V CB 1.261 32.541 31.823 -0.904 0.000 0.992 265 V HN 0.265 nan 8.190 nan 0.000 0.480 266 Q N 3.790 123.277 119.800 -0.521 0.000 2.296 266 Q HA 0.450 4.788 4.340 -0.003 0.000 0.257 266 Q C -1.003 174.728 176.000 -0.449 0.000 0.942 266 Q CA -0.073 55.369 55.803 -0.601 0.000 0.939 266 Q CB 1.515 29.965 28.738 -0.481 0.000 1.198 266 Q HN 0.555 nan 8.270 nan 0.000 0.429 267 V N 5.620 125.304 119.914 -0.383 0.000 2.539 267 V HA 0.217 4.335 4.120 -0.003 0.000 0.292 267 V C -0.670 175.285 176.094 -0.232 0.000 1.045 267 V CA -0.464 61.577 62.300 -0.431 0.000 0.945 267 V CB 0.541 32.207 31.823 -0.261 0.000 0.993 267 V HN 0.879 nan 8.190 nan 0.000 0.464 268 Y N 3.253 123.393 120.300 -0.267 0.000 3.001 268 Y HA -0.150 4.398 4.550 -0.003 0.000 0.199 268 Y C -1.818 174.008 175.900 -0.123 0.000 1.320 268 Y CA -0.221 57.734 58.100 -0.242 0.000 0.974 268 Y CB -1.984 36.259 38.460 -0.362 0.000 1.291 268 Y HN 0.514 nan 8.280 nan 0.000 0.465 269 P HA 0.275 nan 4.420 nan 0.000 0.272 269 P C 1.064 178.418 177.300 0.090 0.000 1.223 269 P CA 1.126 64.237 63.100 0.018 0.000 0.784 269 P CB 1.334 33.018 31.700 -0.027 0.000 0.923 270 G N 1.695 110.539 108.800 0.073 0.000 2.198 270 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.260 270 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.260 270 G C 0.421 175.390 174.900 0.114 0.000 1.025 270 G CA 0.581 45.735 45.100 0.089 0.000 0.769 270 G HN 0.832 nan 8.290 nan 0.000 0.507 271 T N -5.376 109.242 114.554 0.107 0.000 3.200 271 T HA 0.636 4.984 4.350 -0.003 0.000 0.284 271 T C 1.512 176.257 174.700 0.076 0.000 1.009 271 T CA 1.267 63.432 62.100 0.108 0.000 0.907 271 T CB 0.576 69.497 68.868 0.088 0.000 1.120 271 T HN 1.167 nan 8.240 nan 0.000 0.534 272 E N 2.211 122.453 120.200 0.070 0.000 2.114 272 E HA -0.178 4.170 4.350 -0.003 0.000 0.199 272 E C 1.652 178.287 176.600 0.058 0.000 1.008 272 E CA 1.921 58.359 56.400 0.063 0.000 0.810 272 E CB -1.671 28.064 29.700 0.059 0.000 0.739 272 E HN 0.993 nan 8.360 nan 0.000 0.456 273 N N -0.372 118.361 118.700 0.056 0.000 2.389 273 N HA 0.532 5.270 4.740 -0.003 0.000 0.260 273 N C 0.132 175.672 175.510 0.051 0.000 1.191 273 N CA 0.051 53.131 53.050 0.049 0.000 0.885 273 N CB 0.078 38.591 38.487 0.043 0.000 1.162 273 N HN 0.364 nan 8.380 nan 0.000 0.512 274 L N -0.716 120.543 121.223 0.059 0.000 2.319 274 L HA 0.666 5.004 4.340 -0.003 0.000 0.267 274 L C 1.372 178.275 176.870 0.056 0.000 1.011 274 L CA -0.578 54.300 54.840 0.065 0.000 0.818 274 L CB 2.490 44.609 42.059 0.100 0.000 1.316 274 L HN 0.367 nan 8.230 nan 0.000 0.432 275 T N -3.570 111.017 114.554 0.056 0.000 3.388 275 T HA 0.092 4.440 4.350 -0.003 0.000 0.254 275 T C 0.395 175.128 174.700 0.056 0.000 1.002 275 T CA -0.291 61.840 62.100 0.051 0.000 1.164 275 T CB -0.026 68.872 68.868 0.050 0.000 1.184 275 T HN 0.276 nan 8.240 nan 0.000 0.399 276 E N 1.136 121.366 120.200 0.051 0.000 2.220 276 E HA 0.255 4.603 4.350 -0.003 0.000 0.272 276 E C -0.409 176.234 176.600 0.070 0.000 1.099 276 E CA -0.358 56.066 56.400 0.040 0.000 0.907 276 E CB 0.309 30.019 29.700 0.016 0.000 1.022 276 E HN 0.540 nan 8.360 nan 0.000 0.428 277 Y N 3.876 124.119 120.300 -0.096 0.000 2.462 277 Y HA 0.364 4.912 4.550 -0.003 0.000 0.253 277 Y C 0.506 176.360 175.900 -0.076 0.000 1.095 277 Y CA 1.069 59.110 58.100 -0.099 0.000 1.283 277 Y CB 0.666 39.014 38.460 -0.186 0.000 1.138 277 Y HN 0.644 nan 8.280 nan 0.000 0.522 278 G N 0.365 109.123 108.800 -0.069 0.000 2.539 278 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.686 278 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.686 278 G C -0.509 174.338 174.900 -0.088 0.000 1.258 278 G CA -0.504 44.519 45.100 -0.128 0.000 0.846 278 G HN 0.137 nan 8.290 nan 0.000 0.647 279 D N -0.885 119.451 120.400 -0.107 0.000 3.012 279 D HA -0.157 4.481 4.640 -0.003 0.000 0.222 279 D C 1.812 177.993 176.300 -0.199 0.000 1.167 279 D CA 3.452 57.378 54.000 -0.123 0.000 0.854 279 D CB -1.253 39.510 40.800 -0.061 0.000 1.107 279 D HN 2.485 nan 8.370 nan 0.000 0.421 280 G N -0.454 108.240 108.800 -0.178 0.000 2.199 280 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.254 280 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.254 280 G C 0.452 175.129 174.900 -0.372 0.000 0.982 280 G CA 0.235 45.206 45.100 -0.216 0.000 0.632 280 G HN 0.512 nan 8.290 nan 0.000 0.529 281 I N 1.576 121.899 120.570 -0.411 0.000 2.533 281 I HA 0.213 4.381 4.170 -0.003 0.000 0.284 281 I C 0.213 176.166 176.117 -0.274 0.000 1.109 281 I CA -0.166 60.747 61.300 -0.645 0.000 1.412 281 I CB 0.841 38.667 38.000 -0.289 0.000 1.396 281 I HN 0.149 nan 8.210 nan 0.000 0.543 282 N N 7.347 125.975 118.700 -0.121 0.000 2.540 282 N HA 0.249 4.987 4.740 -0.003 0.000 0.275 282 N C 0.367 176.006 175.510 0.215 0.000 1.053 282 N CA -0.424 52.690 53.050 0.106 0.000 0.876 282 N CB 1.528 40.115 38.487 0.166 0.000 1.284 282 N HN 0.572 nan 8.380 nan 0.000 0.518 283 L N 1.939 123.191 121.223 0.048 0.000 2.456 283 L HA -0.076 4.263 4.340 -0.003 0.000 0.224 283 L C 2.162 179.117 176.870 0.142 0.000 1.148 283 L CA 0.612 55.484 54.840 0.054 0.000 0.825 283 L CB -0.117 41.864 42.059 -0.131 0.000 0.937 283 L HN 0.656 nan 8.230 nan 0.000 0.450 284 E N 1.441 121.710 120.200 0.115 0.000 2.068 284 E HA -0.290 4.058 4.350 -0.003 0.000 0.207 284 E C 1.447 178.101 176.600 0.090 0.000 1.032 284 E CA 1.777 58.233 56.400 0.092 0.000 0.839 284 E CB 0.089 29.836 29.700 0.077 0.000 0.758 284 E HN 0.407 nan 8.360 nan 0.000 0.457 285 K N -0.544 119.911 120.400 0.090 0.000 2.437 285 K HA 0.048 4.366 4.320 -0.003 0.000 0.205 285 K C -0.525 176.094 176.600 0.031 0.000 1.026 285 K CA -0.401 55.911 56.287 0.042 0.000 1.153 285 K CB 0.342 32.844 32.500 0.004 0.000 0.863 285 K HN 0.165 nan 8.250 nan 0.000 0.502 286 Y N 0.389 120.694 120.300 0.008 0.000 2.301 286 Y HA 0.440 4.988 4.550 -0.003 0.000 0.325 286 Y C 0.177 176.114 175.900 0.062 0.000 1.203 286 Y CA -0.127 57.990 58.100 0.029 0.000 1.255 286 Y CB 1.251 39.763 38.460 0.087 0.000 1.232 286 Y HN 0.034 nan 8.280 nan 0.000 0.501 287 G N 2.882 110.950 108.800 -1.220 0.000 2.742 287 G HA2 0.592 4.550 3.960 -0.003 0.000 0.296 287 G HA3 0.592 4.550 3.960 -0.003 0.000 0.296 287 G C -1.841 172.518 174.900 -0.903 0.000 1.436 287 G CA -0.499 44.127 45.100 -0.790 0.000 0.928 287 G HN 0.914 nan 8.290 nan 0.000 0.520 288 A N 0.226 122.817 122.820 -0.381 0.000 2.304 288 A HA 0.769 5.087 4.320 -0.003 0.000 0.271 288 A C -0.133 177.360 177.584 -0.153 0.000 1.091 288 A CA -0.426 51.546 52.037 -0.108 0.000 0.812 288 A CB 1.181 20.247 19.000 0.109 0.000 1.056 288 A HN 1.237 nan 8.150 nan 0.000 0.489 289 V N 2.088 121.894 119.914 -0.180 0.000 2.417 289 V HA 0.250 4.369 4.120 -0.003 0.000 0.291 289 V C -0.346 175.663 176.094 -0.143 0.000 1.024 289 V CA -0.474 61.651 62.300 -0.291 0.000 0.861 289 V CB 1.271 32.691 31.823 -0.671 0.000 0.985 289 V HN 0.763 nan 8.190 nan 0.000 0.436 290 L N 4.868 126.054 121.223 -0.061 0.000 2.433 290 L HA 0.264 4.602 4.340 -0.003 0.000 0.284 290 L C 1.308 178.200 176.870 0.037 0.000 1.120 290 L CA 1.077 55.925 54.840 0.013 0.000 0.879 290 L CB 0.832 42.917 42.059 0.042 0.000 1.232 290 L HN 0.742 nan 8.230 nan 0.000 0.454 291 T N 1.623 116.208 114.554 0.053 0.000 3.023 291 T HA 0.090 4.438 4.350 -0.003 0.000 0.266 291 T C 0.425 175.173 174.700 0.079 0.000 1.093 291 T CA 1.076 63.231 62.100 0.092 0.000 1.129 291 T CB -0.068 68.895 68.868 0.158 0.000 0.899 291 T HN 0.803 nan 8.240 nan 0.000 0.491 292 S N -1.766 113.970 115.700 0.059 0.000 2.615 292 S HA 0.615 5.083 4.470 -0.003 0.000 0.268 292 S C 0.214 174.837 174.600 0.037 0.000 1.146 292 S CA -0.387 57.837 58.200 0.041 0.000 0.818 292 S CB 1.245 64.454 63.200 0.015 0.000 1.111 292 S HN 0.631 nan 8.310 nan 0.000 0.465 293 G N -0.024 108.794 108.800 0.030 0.000 2.552 293 G HA2 0.121 4.080 3.960 -0.003 0.000 0.265 293 G HA3 0.121 4.080 3.960 -0.003 0.000 0.265 293 G C -0.091 174.830 174.900 0.035 0.000 1.234 293 G CA 0.839 45.957 45.100 0.030 0.000 0.944 293 G HN 2.324 nan 8.290 nan 0.000 0.568 294 V N -3.346 116.591 119.914 0.037 0.000 3.159 294 V HA 0.804 4.922 4.120 -0.003 0.000 0.308 294 V C -0.950 175.174 176.094 0.050 0.000 1.190 294 V CA -0.028 62.294 62.300 0.036 0.000 1.037 294 V CB 2.192 34.027 31.823 0.020 0.000 1.060 294 V HN 1.148 nan 8.190 nan 0.000 0.437 295 D N 0.947 121.375 120.400 0.048 0.000 2.473 295 D HA 0.356 4.994 4.640 -0.003 0.000 0.226 295 D C 0.615 176.930 176.300 0.024 0.000 1.089 295 D CA -0.145 53.899 54.000 0.073 0.000 0.883 295 D CB 1.298 42.140 40.800 0.070 0.000 1.029 295 D HN 0.719 nan 8.370 nan 0.000 0.517 296 E N 2.188 122.379 120.200 -0.015 0.000 2.502 296 E HA -0.045 4.303 4.350 -0.003 0.000 0.194 296 E C 0.274 176.590 176.600 -0.474 0.000 1.062 296 E CA 0.354 56.609 56.400 -0.240 0.000 0.867 296 E CB 0.326 29.813 29.700 -0.355 0.000 0.888 296 E HN 0.600 nan 8.360 nan 0.000 0.510 297 Y N -0.646 119.541 120.300 -0.189 0.000 2.506 297 Y HA 0.232 4.780 4.550 -0.003 0.000 0.287 297 Y C 2.046 177.798 175.900 -0.246 0.000 1.147 297 Y CA 0.393 58.286 58.100 -0.344 0.000 1.241 297 Y CB 0.084 38.055 38.460 -0.816 0.000 1.279 297 Y HN 0.077 nan 8.280 nan 0.000 0.527 298 G N 0.821 109.629 108.800 0.013 0.000 2.180 298 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.263 298 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.263 298 G C 0.663 175.653 174.900 0.150 0.000 0.989 298 G CA 1.012 46.151 45.100 0.066 0.000 0.692 298 G HN 0.777 nan 8.290 nan 0.000 0.526 299 H N -1.605 117.535 119.070 0.116 0.000 2.539 299 H HA 0.346 4.901 4.556 -0.003 0.000 0.267 299 H C 0.567 175.932 175.328 0.063 0.000 0.982 299 H CA -0.118 55.981 56.048 0.085 0.000 1.146 299 H CB 0.318 30.134 29.762 0.089 0.000 1.382 299 H HN 0.292 nan 8.280 nan 0.000 0.577 300 N N 1.558 120.455 118.700 0.328 0.000 2.335 300 N HA 0.249 4.987 4.740 -0.003 0.000 0.304 300 N C -0.485 175.120 175.510 0.159 0.000 1.135 300 N CA -0.788 52.374 53.050 0.187 0.000 0.817 300 N CB 2.070 40.662 38.487 0.175 0.000 1.294 300 N HN 0.239 nan 8.380 nan 0.000 0.497 301 R N 1.005 121.611 120.500 0.177 0.000 2.489 301 R HA 0.340 4.678 4.340 -0.003 0.000 0.287 301 R C -0.168 176.172 176.300 0.066 0.000 1.053 301 R CA 0.349 56.534 56.100 0.142 0.000 1.036 301 R CB 0.438 30.875 30.300 0.229 0.000 0.966 301 R HN 0.478 nan 8.270 nan 0.000 0.432 302 I N 1.217 121.801 120.570 0.023 0.000 2.647 302 I HA 0.371 4.539 4.170 -0.003 0.000 0.295 302 I C -0.589 175.510 176.117 -0.029 0.000 1.078 302 I CA -0.860 60.432 61.300 -0.013 0.000 1.048 302 I CB 2.280 40.299 38.000 0.031 0.000 1.239 302 I HN 0.590 nan 8.210 nan 0.000 0.421 303 A N 4.569 127.355 122.820 -0.057 0.000 2.285 303 A HA 0.534 4.852 4.320 -0.003 0.000 0.310 303 A C 0.423 178.088 177.584 0.134 0.000 1.266 303 A CA -0.538 51.506 52.037 0.013 0.000 0.832 303 A CB 0.924 19.904 19.000 -0.034 0.000 1.163 303 A HN 0.834 nan 8.150 nan 0.000 0.499 304 R N 1.582 122.187 120.500 0.176 0.000 2.210 304 R HA 0.130 4.468 4.340 -0.003 0.000 0.203 304 R C -0.038 176.474 176.300 0.353 0.000 1.010 304 R CA 1.717 57.963 56.100 0.244 0.000 1.008 304 R CB 0.192 30.571 30.300 0.131 0.000 0.923 304 R HN 0.559 nan 8.270 nan 0.000 0.469 305 T N -0.368 114.357 114.554 0.286 0.000 2.909 305 T HA 0.348 4.696 4.350 -0.003 0.000 0.299 305 T C -0.903 173.914 174.700 0.195 0.000 1.073 305 T CA -0.496 61.695 62.100 0.151 0.000 0.999 305 T CB 1.699 70.594 68.868 0.044 0.000 1.098 305 T HN 0.255 nan 8.240 nan 0.000 0.477 306 S N 1.801 117.545 115.700 0.073 0.000 2.645 306 S HA 0.180 4.648 4.470 -0.003 0.000 0.266 306 S C 1.101 175.731 174.600 0.049 0.000 1.258 306 S CA -0.520 57.754 58.200 0.122 0.000 0.990 306 S CB 0.707 63.933 63.200 0.044 0.000 0.967 306 S HN 0.540 nan 8.310 nan 0.000 0.556 307 Q N 0.388 120.204 119.800 0.027 0.000 2.439 307 Q HA 0.029 4.367 4.340 -0.003 0.000 0.211 307 Q C 1.316 177.319 176.000 0.005 0.000 0.978 307 Q CA 1.171 56.977 55.803 0.005 0.000 0.897 307 Q CB -0.319 28.411 28.738 -0.014 0.000 0.956 307 Q HN 0.660 nan 8.270 nan 0.000 0.483 308 R N -1.310 119.197 120.500 0.011 0.000 2.472 308 R HA 0.189 4.527 4.340 -0.003 0.000 0.279 308 R C 0.556 176.861 176.300 0.009 0.000 0.953 308 R CA 0.463 56.570 56.100 0.011 0.000 1.088 308 R CB 0.790 31.100 30.300 0.017 0.000 1.197 308 R HN 0.287 nan 8.270 nan 0.000 0.536 309 G N 0.881 109.681 108.800 0.001 0.000 2.141 309 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.231 309 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.231 309 G C -0.317 174.545 174.900 -0.064 0.000 0.984 309 G CA -0.132 44.952 45.100 -0.027 0.000 0.660 309 G HN 0.424 nan 8.290 nan 0.000 0.525 310 Y N 1.766 121.947 120.300 -0.199 0.000 2.480 310 Y HA 0.501 5.049 4.550 -0.003 0.000 0.341 310 Y C 0.626 176.242 175.900 -0.474 0.000 1.031 310 Y CA -0.428 57.484 58.100 -0.312 0.000 1.295 310 Y CB 0.678 38.919 38.460 -0.365 0.000 1.162 310 Y HN 0.299 nan 8.280 nan 0.000 0.523 311 E N 5.204 125.046 120.200 -0.596 0.000 2.259 311 E HA 0.186 4.535 4.350 -0.003 0.000 0.281 311 E C -1.668 174.712 176.600 -0.367 0.000 1.037 311 E CA -0.100 56.071 56.400 -0.381 0.000 0.854 311 E CB 0.114 29.659 29.700 -0.258 0.000 1.051 311 E HN 0.469 nan 8.360 nan 0.000 0.409 312 F N 4.709 124.714 119.950 0.092 0.000 2.377 312 F HA 0.226 4.751 4.527 -0.004 0.000 0.360 312 F C -0.327 175.517 175.800 0.074 0.000 1.147 312 F CA -0.702 57.389 58.000 0.152 0.000 1.170 312 F CB 0.699 39.798 39.000 0.164 0.000 1.339 312 F HN 0.177 nan 8.300 nan 0.000 0.552 313 V N 5.611 125.637 119.914 0.188 0.000 2.368 313 V HA 0.243 4.361 4.120 -0.003 0.000 0.266 313 V C -1.941 174.232 176.094 0.131 0.000 1.045 313 V CA -2.010 60.359 62.300 0.114 0.000 0.899 313 V CB 0.668 32.516 31.823 0.042 0.000 1.006 313 V HN 0.429 nan 8.190 nan 0.000 0.470 314 P HA 0.054 nan 4.420 nan 0.000 0.261 314 P C -0.137 177.204 177.300 0.069 0.000 1.183 314 P CA 0.059 63.215 63.100 0.093 0.000 0.761 314 P CB 0.326 32.069 31.700 0.072 0.000 0.785 315 R N 3.395 123.934 120.500 0.065 0.000 2.340 315 R HA 0.118 4.456 4.340 -0.003 0.000 0.300 315 R C -0.268 176.049 176.300 0.028 0.000 1.069 315 R CA -0.403 55.725 56.100 0.046 0.000 0.984 315 R CB 0.452 30.778 30.300 0.044 0.000 1.003 315 R HN 0.344 nan 8.270 nan 0.000 0.459 316 Q N 5.265 125.078 119.800 0.022 0.000 2.835 316 Q HA 0.160 4.499 4.340 -0.003 0.000 0.235 316 Q C 0.288 176.290 176.000 0.004 0.000 1.313 316 Q CA -0.216 55.595 55.803 0.012 0.000 1.053 316 Q CB -0.102 28.642 28.738 0.011 0.000 1.443 316 Q HN 0.601 nan 8.270 nan 0.000 0.576 317 I N 0.000 120.569 120.570 -0.002 0.000 2.984 317 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 317 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 317 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494