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_B DATA FIRST_RESID 8 DATA SEQUENCE ANFTFSPEEV ARFERDGYIG PVKIFEPEEM TRRWNIIRRQ LLDRSLAIYP DATA SEQUENCE DSNGKANISN YDRHLDIDLL AEHIMRPEIV DRVGSLIGRN LLCWRSEFFP DATA SEQUENCE KYQGDEGTDW HQAATFAHAT GKPQIIWPSD XXXPAFIGTI TVWTAFTHST DATA SEQUENCE EQNGCLQLMP GTHTSMNYDE SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXKPD ESQAYPMVLK PGEAVIFWSN TMHASLPHTG SKTDYRMGFA DATA SEQUENCE ARYVPTQVQV YPGTENLTEY GDGINLEKYG AVLTSGVDEY GHNRIARTSQ DATA SEQUENCE RGYEFVPRQI PS 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 0.000 177.370 177.584 -0.357 0.000 1.274 8 A CA 0.000 51.879 52.037 -0.264 0.000 0.836 8 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 9 N N 1.488 119.814 118.700 -0.623 0.000 2.503 9 N HA 0.531 5.271 4.740 -0.000 0.000 0.287 9 N C -1.397 173.683 175.510 -0.716 0.000 1.096 9 N CA -0.261 52.490 53.050 -0.499 0.000 0.936 9 N CB 1.097 39.421 38.487 -0.271 0.000 1.570 9 N HN 0.256 nan 8.380 nan 0.000 0.504 10 F N 0.449 120.313 119.950 -0.143 0.000 2.735 10 F HA 0.263 4.790 4.527 -0.000 0.000 0.304 10 F C 1.084 176.709 175.800 -0.292 0.000 1.119 10 F CA -0.186 57.693 58.000 -0.202 0.000 1.280 10 F CB 0.354 39.214 39.000 -0.234 0.000 0.994 10 F HN 0.181 nan 8.300 nan 0.000 0.520 11 T N 1.497 115.980 114.554 -0.119 0.000 2.937 11 T HA -0.015 4.335 4.350 -0.000 0.000 0.316 11 T C -0.016 174.622 174.700 -0.102 0.000 1.079 11 T CA 0.374 62.389 62.100 -0.141 0.000 1.131 11 T CB 0.330 69.156 68.868 -0.069 0.000 1.000 11 T HN -0.143 nan 8.240 nan 0.000 0.549 12 F N 1.982 121.911 119.950 -0.035 0.000 2.418 12 F HA 0.300 4.827 4.527 -0.000 0.000 0.341 12 F C 1.394 177.180 175.800 -0.023 0.000 1.120 12 F CA -0.942 57.038 58.000 -0.033 0.000 1.232 12 F CB 0.448 39.410 39.000 -0.063 0.000 1.175 12 F HN 0.574 nan 8.300 nan 0.000 0.569 13 S N 4.261 120.100 115.700 0.232 0.000 2.603 13 S HA 0.238 4.708 4.470 -0.000 0.000 0.268 13 S C -1.570 173.075 174.600 0.075 0.000 1.317 13 S CA -1.044 57.221 58.200 0.108 0.000 1.012 13 S CB 1.170 64.418 63.200 0.079 0.000 0.926 13 S HN 0.490 nan 8.310 nan 0.000 0.539 14 P HA -0.198 nan 4.420 nan 0.000 0.218 14 P C 1.168 178.469 177.300 0.002 0.000 1.146 14 P CA 1.540 64.654 63.100 0.023 0.000 0.813 14 P CB 0.083 31.792 31.700 0.016 0.000 0.778 15 E N 0.640 120.839 120.200 -0.001 0.000 2.076 15 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 15 E C 1.961 178.529 176.600 -0.053 0.000 0.979 15 E CA 0.723 57.110 56.400 -0.022 0.000 0.807 15 E CB -0.234 29.459 29.700 -0.012 0.000 0.761 15 E HN 0.240 nan 8.360 nan 0.000 0.454 16 E N 0.248 120.413 120.200 -0.059 0.000 2.110 16 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 16 E C 2.226 178.658 176.600 -0.280 0.000 0.988 16 E CA 1.330 57.627 56.400 -0.173 0.000 0.804 16 E CB 0.105 29.718 29.700 -0.144 0.000 0.745 16 E HN 0.164 nan 8.360 nan 0.000 0.458 17 V N 1.439 121.246 119.914 -0.178 0.000 2.343 17 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 17 V C 2.344 178.419 176.094 -0.032 0.000 1.051 17 V CA 1.806 64.037 62.300 -0.114 0.000 1.036 17 V CB -0.680 31.138 31.823 -0.009 0.000 0.654 17 V HN 0.313 nan 8.190 nan 0.000 0.451 18 A N -0.000 122.792 122.820 -0.046 0.000 1.933 18 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 18 A C 2.389 179.923 177.584 -0.082 0.000 1.175 18 A CA 2.038 54.047 52.037 -0.048 0.000 0.628 18 A CB -0.541 18.430 19.000 -0.047 0.000 0.814 18 A HN 0.500 nan 8.150 nan 0.000 0.444 19 R N -1.724 118.713 120.500 -0.106 0.000 2.081 19 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 19 R C 1.931 178.117 176.300 -0.189 0.000 1.131 19 R CA 1.775 57.784 56.100 -0.151 0.000 0.960 19 R CB -0.448 29.760 30.300 -0.153 0.000 0.856 19 R HN 0.493 nan 8.270 nan 0.000 0.436 20 F N 1.879 121.652 119.950 -0.295 0.000 2.102 20 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 20 F C 1.683 177.388 175.800 -0.159 0.000 1.105 20 F CA 1.839 59.673 58.000 -0.276 0.000 1.239 20 F CB -0.128 38.690 39.000 -0.304 0.000 0.991 20 F HN 0.079 nan 8.300 nan 0.000 0.474 21 E N -0.285 119.848 120.200 -0.112 0.000 2.265 21 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 21 E C 2.317 178.782 176.600 -0.226 0.000 0.996 21 E CA 0.719 57.033 56.400 -0.143 0.000 0.832 21 E CB -0.156 29.535 29.700 -0.014 0.000 0.756 21 E HN 0.461 nan 8.360 nan 0.000 0.491 22 R N 0.612 120.969 120.500 -0.238 0.000 2.055 22 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 22 R C 1.501 177.611 176.300 -0.316 0.000 1.135 22 R CA 1.383 57.335 56.100 -0.247 0.000 0.959 22 R CB 0.083 30.253 30.300 -0.216 0.000 0.854 22 R HN 0.156 nan 8.270 nan 0.000 0.431 23 D N -1.714 118.439 120.400 -0.411 0.000 2.327 23 D HA 0.070 4.710 4.640 -0.000 0.000 0.205 23 D C 1.090 177.170 176.300 -0.368 0.000 0.989 23 D CA 1.019 54.743 54.000 -0.461 0.000 0.873 23 D CB 0.575 40.870 40.800 -0.841 0.000 0.955 23 D HN 0.462 nan 8.370 nan 0.000 0.515 24 G N 0.897 109.366 108.800 -0.551 0.000 2.141 24 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 24 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 24 G C -0.009 174.703 174.900 -0.314 0.000 0.982 24 G CA 0.633 45.443 45.100 -0.483 0.000 0.662 24 G HN 0.477 nan 8.290 nan 0.000 0.527 25 Y N -2.275 117.847 120.300 -0.297 0.000 2.641 25 Y HA 0.785 5.335 4.550 -0.000 0.000 0.333 25 Y C -1.163 174.875 175.900 0.231 0.000 1.174 25 Y CA -1.776 56.435 58.100 0.184 0.000 1.057 25 Y CB 1.012 39.553 38.460 0.136 0.000 1.322 25 Y HN 0.684 nan 8.280 nan 0.000 0.457 26 I N 1.682 122.500 120.570 0.414 0.000 2.722 26 I HA 0.873 5.043 4.170 -0.000 0.000 0.292 26 I C -0.791 175.496 176.117 0.283 0.000 1.267 26 I CA -0.354 61.061 61.300 0.192 0.000 1.036 26 I CB 2.047 40.054 38.000 0.011 0.000 1.281 26 I HN 1.308 nan 8.210 nan 0.000 0.423 27 G N 5.476 114.419 108.800 0.239 0.000 2.325 27 G HA2 0.368 4.327 3.960 -0.000 0.000 0.297 27 G HA3 0.368 4.327 3.960 -0.000 0.000 0.297 27 G C -3.369 171.635 174.900 0.173 0.000 1.448 27 G CA -0.769 44.458 45.100 0.212 0.000 0.838 27 G HN 0.432 nan 8.290 nan 0.000 0.579 28 P HA 0.500 nan 4.420 nan 0.000 0.272 28 P C -0.282 177.096 177.300 0.130 0.000 1.230 28 P CA -0.441 62.740 63.100 0.135 0.000 0.788 28 P CB 1.362 33.130 31.700 0.114 0.000 0.949 29 V N -1.379 118.608 119.914 0.121 0.000 2.686 29 V HA 0.469 4.588 4.120 -0.000 0.000 0.306 29 V C -0.451 175.661 176.094 0.030 0.000 1.065 29 V CA -1.094 61.258 62.300 0.087 0.000 0.894 29 V CB 1.882 33.767 31.823 0.103 0.000 1.004 29 V HN 0.410 nan 8.190 nan 0.000 0.424 30 K N 3.971 124.367 120.400 -0.006 0.000 2.349 30 K HA 0.396 4.716 4.320 -0.000 0.000 0.289 30 K C -0.019 176.471 176.600 -0.182 0.000 1.064 30 K CA -0.610 55.651 56.287 -0.043 0.000 0.947 30 K CB 0.928 33.420 32.500 -0.014 0.000 1.007 30 K HN 0.750 nan 8.250 nan 0.000 0.478 31 I N 4.190 124.630 120.570 -0.217 0.000 2.899 31 I HA 0.115 4.284 4.170 -0.000 0.000 0.257 31 I C 0.414 176.135 176.117 -0.660 0.000 1.115 31 I CA 0.569 61.552 61.300 -0.528 0.000 1.451 31 I CB -0.460 37.213 38.000 -0.546 0.000 1.251 31 I HN 0.443 nan 8.210 nan 0.000 0.456 32 F N 0.196 120.129 119.950 -0.029 0.000 2.620 32 F HA 0.495 5.022 4.527 -0.000 0.000 0.320 32 F C 0.487 176.291 175.800 0.006 0.000 1.069 32 F CA -1.257 56.733 58.000 -0.017 0.000 0.953 32 F CB 0.792 39.792 39.000 0.001 0.000 1.322 32 F HN -0.255 nan 8.300 nan 0.000 0.479 33 E N 1.902 122.243 120.200 0.235 0.000 2.373 33 E HA 0.290 4.639 4.350 -0.000 0.000 0.263 33 E C -1.902 174.772 176.600 0.123 0.000 1.073 33 E CA -1.773 54.708 56.400 0.134 0.000 0.894 33 E CB 0.853 30.612 29.700 0.098 0.000 1.008 33 E HN 0.132 nan 8.360 nan 0.000 0.420 34 P HA -0.206 nan 4.420 nan 0.000 0.214 34 P C 0.894 178.225 177.300 0.051 0.000 1.163 34 P CA 2.533 65.680 63.100 0.079 0.000 0.889 34 P CB 0.143 31.883 31.700 0.066 0.000 0.790 35 E N 0.365 120.587 120.200 0.037 0.000 2.110 35 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 35 E C 1.993 178.591 176.600 -0.004 0.000 0.988 35 E CA 1.759 58.169 56.400 0.016 0.000 0.804 35 E CB -1.543 28.166 29.700 0.015 0.000 0.745 35 E HN 0.524 nan 8.360 nan 0.000 0.458 36 E N -1.042 119.157 120.200 -0.001 0.000 2.072 36 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 36 E C 2.181 178.693 176.600 -0.147 0.000 0.985 36 E CA 1.521 57.888 56.400 -0.056 0.000 0.801 36 E CB -0.165 29.531 29.700 -0.006 0.000 0.750 36 E HN 0.455 nan 8.360 nan 0.000 0.452 37 M N 0.615 120.166 119.600 -0.080 0.000 2.117 37 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 37 M C 2.060 178.299 176.300 -0.103 0.000 1.065 37 M CA 1.956 57.177 55.300 -0.132 0.000 1.114 37 M CB -0.525 32.104 32.600 0.049 0.000 1.361 37 M HN 0.023 nan 8.290 nan 0.000 0.408 38 T N -0.019 114.529 114.554 -0.011 0.000 2.746 38 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 38 T C 1.954 176.654 174.700 0.000 0.000 1.039 38 T CA 1.677 63.807 62.100 0.050 0.000 1.142 38 T CB -0.259 68.635 68.868 0.044 0.000 0.866 38 T HN 0.401 nan 8.240 nan 0.000 0.444 39 R N 0.562 121.029 120.500 -0.056 0.000 2.073 39 R HA 0.026 4.365 4.340 -0.000 0.000 0.234 39 R C 2.782 179.011 176.300 -0.119 0.000 1.134 39 R CA 1.283 57.334 56.100 -0.081 0.000 0.952 39 R CB -0.056 30.192 30.300 -0.086 0.000 0.850 39 R HN 0.297 nan 8.270 nan 0.000 0.433 40 R N -0.660 119.728 120.500 -0.186 0.000 2.080 40 R HA -0.219 4.121 4.340 -0.000 0.000 0.236 40 R C 2.196 178.401 176.300 -0.157 0.000 1.137 40 R CA 1.798 57.751 56.100 -0.246 0.000 0.943 40 R CB -0.611 29.412 30.300 -0.462 0.000 0.846 40 R HN 0.496 nan 8.270 nan 0.000 0.431 41 W N 2.237 123.308 121.300 -0.381 0.000 2.363 41 W HA -0.209 4.450 4.660 -0.000 0.000 0.296 41 W C 1.097 177.560 176.519 -0.093 0.000 1.212 41 W CA 0.875 58.059 57.345 -0.269 0.000 1.260 41 W CB -0.115 29.230 29.460 -0.191 0.000 1.131 41 W HN 0.129 nan 8.180 nan 0.000 0.530 42 N N 1.108 119.687 118.700 -0.202 0.000 2.104 42 N HA -0.219 4.520 4.740 -0.000 0.000 0.190 42 N C 1.640 176.977 175.510 -0.288 0.000 1.024 42 N CA 2.218 55.087 53.050 -0.302 0.000 0.853 42 N CB -0.847 37.546 38.487 -0.157 0.000 1.008 42 N HN 0.322 nan 8.380 nan 0.000 0.424 43 I N 0.714 121.167 120.570 -0.195 0.000 2.193 43 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 43 I C 2.039 178.060 176.117 -0.160 0.000 1.084 43 I CA 0.659 61.866 61.300 -0.154 0.000 1.365 43 I CB -0.222 37.713 38.000 -0.109 0.000 1.064 43 I HN -0.018 nan 8.210 nan 0.000 0.410 44 I N 0.591 121.093 120.570 -0.113 0.000 2.151 44 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 44 I C 2.801 178.837 176.117 -0.134 0.000 1.080 44 I CA 1.516 62.808 61.300 -0.012 0.000 1.339 44 I CB -0.498 37.640 38.000 0.230 0.000 1.039 44 I HN 0.220 nan 8.210 nan 0.000 0.409 45 R N 0.984 121.160 120.500 -0.540 0.000 2.096 45 R HA -0.250 4.090 4.340 -0.000 0.000 0.240 45 R C 2.525 178.594 176.300 -0.383 0.000 1.139 45 R CA 1.941 57.554 56.100 -0.811 0.000 0.952 45 R CB -0.272 29.199 30.300 -1.382 0.000 0.854 45 R HN 0.279 nan 8.270 nan 0.000 0.436 46 R N 0.325 120.641 120.500 -0.307 0.000 2.066 46 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 46 R C 2.240 178.461 176.300 -0.132 0.000 1.131 46 R CA 1.940 57.925 56.100 -0.192 0.000 0.955 46 R CB -0.128 30.076 30.300 -0.160 0.000 0.851 46 R HN 0.403 nan 8.270 nan 0.000 0.432 47 Q N 0.290 120.024 119.800 -0.110 0.000 2.226 47 Q HA -0.129 4.210 4.340 -0.000 0.000 0.204 47 Q C 2.159 178.128 176.000 -0.053 0.000 0.975 47 Q CA 1.145 56.908 55.803 -0.065 0.000 0.866 47 Q CB -0.032 28.680 28.738 -0.042 0.000 0.915 47 Q HN 0.405 nan 8.270 nan 0.000 0.440 48 L N -0.118 121.062 121.223 -0.072 0.000 2.131 48 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 48 L C 1.810 178.640 176.870 -0.067 0.000 1.092 48 L CA 0.418 55.213 54.840 -0.074 0.000 0.759 48 L CB -0.266 41.706 42.059 -0.145 0.000 0.903 48 L HN 0.271 nan 8.230 nan 0.000 0.435 49 L N -0.470 120.707 121.223 -0.077 0.000 2.265 49 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 49 L C 0.802 177.647 176.870 -0.043 0.000 1.117 49 L CA 1.195 55.997 54.840 -0.063 0.000 0.782 49 L CB -0.937 41.079 42.059 -0.072 0.000 0.914 49 L HN 0.194 nan 8.230 nan 0.000 0.441 50 D N -0.649 119.728 120.400 -0.038 0.000 2.396 50 D HA 0.154 4.794 4.640 -0.000 0.000 0.225 50 D C 0.918 177.209 176.300 -0.015 0.000 1.121 50 D CA -0.093 53.892 54.000 -0.026 0.000 0.853 50 D CB 0.598 41.383 40.800 -0.026 0.000 1.043 50 D HN 0.022 nan 8.370 nan 0.000 0.500 51 R N 1.946 122.441 120.500 -0.009 0.000 2.393 51 R HA 0.047 4.387 4.340 -0.000 0.000 0.244 51 R C 1.904 178.204 176.300 0.000 0.000 0.920 51 R CA 0.325 56.425 56.100 0.000 0.000 1.076 51 R CB 0.215 30.520 30.300 0.009 0.000 1.119 51 R HN 0.491 nan 8.270 nan 0.000 0.524 52 S N 0.926 116.624 115.700 -0.003 0.000 2.413 52 S HA -0.169 4.301 4.470 -0.000 0.000 0.237 52 S C 1.538 176.137 174.600 -0.002 0.000 1.044 52 S CA 1.190 59.389 58.200 -0.002 0.000 1.024 52 S CB -0.156 63.041 63.200 -0.005 0.000 0.829 52 S HN 0.353 nan 8.310 nan 0.000 0.475 53 L N 0.652 121.872 121.223 -0.005 0.000 2.959 53 L HA 0.483 4.823 4.340 -0.000 0.000 0.259 53 L C 0.896 177.754 176.870 -0.020 0.000 1.185 53 L CA -0.225 54.610 54.840 -0.008 0.000 0.998 53 L CB -0.051 42.005 42.059 -0.006 0.000 1.337 53 L HN 0.320 nan 8.230 nan 0.000 0.555 54 A N 0.946 123.755 122.820 -0.018 0.000 2.462 54 A HA 0.192 4.512 4.320 -0.000 0.000 0.243 54 A C 1.414 178.956 177.584 -0.070 0.000 1.076 54 A CA -0.181 51.831 52.037 -0.042 0.000 0.773 54 A CB 0.179 19.175 19.000 -0.007 0.000 1.010 54 A HN 0.448 nan 8.150 nan 0.000 0.493 55 I N -1.255 119.204 120.570 -0.185 0.000 2.676 55 I HA 0.047 4.216 4.170 -0.000 0.000 0.259 55 I C -0.379 175.673 176.117 -0.109 0.000 1.194 55 I CA 0.461 61.635 61.300 -0.210 0.000 1.473 55 I CB -0.227 37.565 38.000 -0.346 0.000 1.096 55 I HN 0.440 nan 8.210 nan 0.000 0.443 56 Y N 2.741 123.075 120.300 0.057 0.000 2.335 56 Y HA 0.611 5.161 4.550 -0.000 0.000 0.339 56 Y C -2.106 173.809 175.900 0.024 0.000 0.987 56 Y CA -3.936 54.190 58.100 0.042 0.000 1.140 56 Y CB -0.003 38.484 38.460 0.045 0.000 1.173 56 Y HN -0.066 nan 8.280 nan 0.000 0.486 57 P HA -0.017 nan 4.420 nan 0.000 0.272 57 P C -0.541 176.804 177.300 0.074 0.000 1.254 57 P CA -0.359 62.798 63.100 0.095 0.000 0.795 57 P CB 0.629 32.372 31.700 0.071 0.000 1.022 58 D N -0.286 120.140 120.400 0.043 0.000 2.425 58 D HA 0.344 4.984 4.640 -0.000 0.000 0.247 58 D C -0.360 175.948 176.300 0.013 0.000 1.147 58 D CA 0.424 54.440 54.000 0.026 0.000 0.879 58 D CB 0.174 40.983 40.800 0.014 0.000 1.179 58 D HN 0.396 nan 8.370 nan 0.000 0.456 59 S N 2.428 118.129 115.700 0.002 0.000 2.694 59 S HA 0.302 4.772 4.470 -0.000 0.000 0.273 59 S C -0.367 174.218 174.600 -0.025 0.000 1.180 59 S CA -0.926 57.265 58.200 -0.015 0.000 0.864 59 S CB 0.572 63.756 63.200 -0.027 0.000 1.198 59 S HN 0.419 nan 8.310 nan 0.000 0.499 60 N N 0.356 119.035 118.700 -0.036 0.000 2.205 60 N HA 0.237 4.977 4.740 -0.000 0.000 0.201 60 N C 0.707 176.182 175.510 -0.059 0.000 1.128 60 N CA 0.449 53.475 53.050 -0.039 0.000 0.867 60 N CB 0.569 39.036 38.487 -0.033 0.000 0.996 60 N HN 0.820 nan 8.380 nan 0.000 0.503 61 G N 1.375 110.127 108.800 -0.081 0.000 2.544 61 G HA2 0.019 3.978 3.960 -0.000 0.000 0.242 61 G HA3 0.019 3.978 3.960 -0.000 0.000 0.242 61 G C 1.089 175.894 174.900 -0.158 0.000 1.247 61 G CA -0.341 44.687 45.100 -0.121 0.000 0.840 61 G HN 0.229 nan 8.290 nan 0.000 0.578 62 K N 0.552 120.837 120.400 -0.192 0.000 2.209 62 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 62 K C 2.316 178.588 176.600 -0.547 0.000 1.048 62 K CA 1.366 57.505 56.287 -0.247 0.000 0.940 62 K CB -0.195 32.215 32.500 -0.150 0.000 0.729 62 K HN 0.356 nan 8.250 nan 0.000 0.451 63 A N 1.964 124.331 122.820 -0.755 0.000 2.032 63 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 63 A C 2.113 179.551 177.584 -0.242 0.000 1.165 63 A CA 1.899 53.386 52.037 -0.917 0.000 0.645 63 A CB -0.630 17.977 19.000 -0.656 0.000 0.807 63 A HN 0.556 nan 8.150 nan 0.000 0.453 64 N N -0.288 118.324 118.700 -0.146 0.000 2.322 64 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 64 N C 1.636 177.145 175.510 -0.002 0.000 1.037 64 N CA 1.096 54.147 53.050 0.001 0.000 0.869 64 N CB -0.108 38.378 38.487 -0.001 0.000 1.036 64 N HN 0.243 nan 8.380 nan 0.000 0.439 65 I N 1.416 121.963 120.570 -0.037 0.000 2.194 65 I HA -0.152 4.018 4.170 -0.000 0.000 0.246 65 I C 1.552 177.687 176.117 0.030 0.000 1.093 65 I CA 1.175 62.472 61.300 -0.005 0.000 1.355 65 I CB -1.276 36.718 38.000 -0.008 0.000 1.046 65 I HN 0.068 nan 8.210 nan 0.000 0.413 66 S N 0.402 116.120 115.700 0.030 0.000 2.634 66 S HA 0.101 4.571 4.470 -0.000 0.000 0.221 66 S C 0.388 175.145 174.600 0.262 0.000 0.952 66 S CA -0.262 58.018 58.200 0.133 0.000 0.930 66 S CB -0.394 62.916 63.200 0.184 0.000 0.780 66 S HN 0.396 nan 8.310 nan 0.000 0.498 67 N N 2.001 120.825 118.700 0.208 0.000 2.667 67 N HA -0.163 4.577 4.740 -0.000 0.000 0.263 67 N C -1.250 174.561 175.510 0.502 0.000 1.038 67 N CA 0.549 53.772 53.050 0.289 0.000 0.749 67 N CB -0.970 37.610 38.487 0.156 0.000 0.892 67 N HN 0.337 nan 8.380 nan 0.000 0.546 68 Y N 0.865 121.312 120.300 0.246 0.000 2.397 68 Y HA 0.003 4.553 4.550 -0.000 0.000 0.335 68 Y C 1.368 177.445 175.900 0.294 0.000 1.213 68 Y CA -0.574 57.680 58.100 0.255 0.000 1.391 68 Y CB 0.446 39.096 38.460 0.315 0.000 1.293 68 Y HN 0.257 nan 8.280 nan 0.000 0.557 69 D N 1.114 121.739 120.400 0.375 0.000 2.702 69 D HA -0.236 4.404 4.640 -0.000 0.000 0.233 69 D C 0.869 177.256 176.300 0.146 0.000 1.164 69 D CA 0.441 54.642 54.000 0.334 0.000 0.638 69 D CB -0.313 40.635 40.800 0.247 0.000 1.041 69 D HN 0.528 nan 8.370 nan 0.000 0.422 70 R N 0.295 120.983 120.500 0.312 0.000 2.323 70 R HA -0.060 4.280 4.340 -0.000 0.000 0.198 70 R C 1.820 178.226 176.300 0.177 0.000 0.988 70 R CA 0.431 56.656 56.100 0.209 0.000 1.041 70 R CB -0.396 30.091 30.300 0.312 0.000 0.926 70 R HN 0.657 nan 8.270 nan 0.000 0.476 71 H N -0.915 118.253 119.070 0.164 0.000 2.559 71 H HA 0.049 4.605 4.556 -0.000 0.000 0.273 71 H C 1.386 176.806 175.328 0.154 0.000 1.000 71 H CA 0.416 56.554 56.048 0.149 0.000 1.195 71 H CB -0.212 29.653 29.762 0.173 0.000 1.368 71 H HN 0.149 nan 8.280 nan 0.000 0.592 72 L N 1.297 122.320 121.223 -0.333 0.000 2.592 72 L HA 0.027 4.367 4.340 -0.000 0.000 0.227 72 L C 1.219 178.062 176.870 -0.046 0.000 1.127 72 L CA 0.845 55.565 54.840 -0.200 0.000 0.884 72 L CB 0.167 42.018 42.059 -0.347 0.000 1.065 72 L HN 0.365 nan 8.230 nan 0.000 0.457 73 D N -1.066 119.319 120.400 -0.026 0.000 2.401 73 D HA 0.076 4.716 4.640 -0.000 0.000 0.269 73 D C 0.569 176.874 176.300 0.009 0.000 1.117 73 D CA -0.025 53.971 54.000 -0.006 0.000 0.829 73 D CB 0.537 41.325 40.800 -0.020 0.000 1.350 73 D HN 0.129 nan 8.370 nan 0.000 0.529 74 I N 2.506 123.089 120.570 0.021 0.000 2.312 74 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 74 I C 0.740 176.843 176.117 -0.023 0.000 1.008 74 I CA -0.631 60.678 61.300 0.016 0.000 1.226 74 I CB 1.768 39.796 38.000 0.047 0.000 1.371 74 I HN -0.288 nan 8.210 nan 0.000 0.468 75 D N 4.680 125.061 120.400 -0.032 0.000 2.106 75 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 75 D C 2.052 178.274 176.300 -0.130 0.000 0.997 75 D CA 1.516 55.467 54.000 -0.082 0.000 0.834 75 D CB 0.195 41.031 40.800 0.061 0.000 0.956 75 D HN 0.366 nan 8.370 nan 0.000 0.448 76 L N 0.358 121.555 121.223 -0.043 0.000 2.079 76 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 76 L C 2.394 179.269 176.870 0.008 0.000 1.081 76 L CA 1.001 55.825 54.840 -0.026 0.000 0.752 76 L CB -1.082 40.947 42.059 -0.050 0.000 0.896 76 L HN 0.106 nan 8.230 nan 0.000 0.433 77 L N -0.524 120.700 121.223 0.000 0.000 2.072 77 L HA -0.052 4.287 4.340 -0.000 0.000 0.205 77 L C 2.671 179.638 176.870 0.162 0.000 1.079 77 L CA 1.782 56.653 54.840 0.050 0.000 0.752 77 L CB -1.346 40.747 42.059 0.057 0.000 0.906 77 L HN 0.199 nan 8.230 nan 0.000 0.436 78 A N -1.035 121.787 122.820 0.004 0.000 1.883 78 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 78 A C 2.332 179.837 177.584 -0.130 0.000 1.186 78 A CA 1.832 53.828 52.037 -0.068 0.000 0.624 78 A CB -0.548 18.006 19.000 -0.743 0.000 0.822 78 A HN 0.452 nan 8.150 nan 0.000 0.444 79 E N -0.998 119.028 120.200 -0.289 0.000 2.208 79 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 79 E C 1.720 178.439 176.600 0.198 0.000 0.988 79 E CA 1.275 57.689 56.400 0.024 0.000 0.828 79 E CB -0.253 29.512 29.700 0.108 0.000 0.763 79 E HN 0.851 nan 8.360 nan 0.000 0.478 80 H N 1.019 120.180 119.070 0.153 0.000 2.293 80 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 80 H C 2.312 177.782 175.328 0.237 0.000 1.082 80 H CA 2.515 58.719 56.048 0.260 0.000 1.308 80 H CB -0.282 29.645 29.762 0.275 0.000 1.375 80 H HN 0.281 nan 8.280 nan 0.000 0.495 81 I N -1.966 118.832 120.570 0.381 0.000 2.916 81 I HA -0.105 4.064 4.170 -0.000 0.000 0.267 81 I C 1.236 177.500 176.117 0.245 0.000 1.263 81 I CA 0.967 62.444 61.300 0.296 0.000 1.471 81 I CB -0.068 38.002 38.000 0.116 0.000 1.089 81 I HN 0.220 nan 8.210 nan 0.000 0.468 82 M N 0.465 120.197 119.600 0.220 0.000 2.509 82 M HA 0.187 4.667 4.480 -0.000 0.000 0.250 82 M C 0.577 176.934 176.300 0.096 0.000 1.132 82 M CA 0.254 55.677 55.300 0.206 0.000 1.080 82 M CB -0.669 32.114 32.600 0.305 0.000 1.408 82 M HN 0.157 nan 8.290 nan 0.000 0.484 83 R N 1.451 121.961 120.500 0.016 0.000 2.485 83 R HA -0.079 4.261 4.340 -0.000 0.000 0.304 83 R C -1.649 174.576 176.300 -0.125 0.000 0.934 83 R CA -0.440 55.605 56.100 -0.092 0.000 1.102 83 R CB -0.412 29.718 30.300 -0.284 0.000 0.906 83 R HN 0.036 nan 8.270 nan 0.000 0.407 84 P HA -0.151 nan 4.420 nan 0.000 0.216 84 P C 0.540 177.805 177.300 -0.059 0.000 1.150 84 P CA 1.203 64.332 63.100 0.048 0.000 0.843 84 P CB 0.291 32.141 31.700 0.250 0.000 0.787 85 E N -1.328 118.598 120.200 -0.457 0.000 2.267 85 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 85 E C 1.798 178.086 176.600 -0.519 0.000 0.998 85 E CA 0.946 56.816 56.400 -0.883 0.000 0.830 85 E CB -0.556 28.503 29.700 -1.068 0.000 0.751 85 E HN 0.329 nan 8.360 nan 0.000 0.491 86 I N -1.280 119.047 120.570 -0.405 0.000 2.900 86 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 86 I C 1.910 177.787 176.117 -0.399 0.000 1.102 86 I CA 0.145 61.216 61.300 -0.381 0.000 1.457 86 I CB -0.063 37.739 38.000 -0.331 0.000 1.285 86 I HN -0.069 nan 8.210 nan 0.000 0.459 87 V N 1.459 121.183 119.914 -0.317 0.000 2.282 87 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 87 V C 2.010 177.961 176.094 -0.237 0.000 1.057 87 V CA 2.249 64.379 62.300 -0.283 0.000 1.032 87 V CB -0.697 31.049 31.823 -0.127 0.000 0.645 87 V HN 0.399 nan 8.190 nan 0.000 0.447 88 D N -0.474 119.820 120.400 -0.176 0.000 2.097 88 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 88 D C 2.449 178.576 176.300 -0.289 0.000 0.989 88 D CA 1.255 55.160 54.000 -0.158 0.000 0.827 88 D CB -0.254 40.518 40.800 -0.047 0.000 0.966 88 D HN 0.365 nan 8.370 nan 0.000 0.456 89 R N 0.110 120.335 120.500 -0.458 0.000 2.066 89 R HA -0.034 4.305 4.340 -0.000 0.000 0.232 89 R C 2.352 178.409 176.300 -0.405 0.000 1.131 89 R CA 0.650 56.265 56.100 -0.808 0.000 0.955 89 R CB -0.449 29.201 30.300 -1.082 0.000 0.851 89 R HN 0.095 nan 8.270 nan 0.000 0.432 90 V N 0.315 120.004 119.914 -0.376 0.000 2.407 90 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 90 V C 2.358 178.313 176.094 -0.232 0.000 1.055 90 V CA 2.102 64.192 62.300 -0.350 0.000 1.049 90 V CB -0.837 30.651 31.823 -0.559 0.000 0.662 90 V HN 0.556 nan 8.190 nan 0.000 0.455 91 G N -0.424 108.254 108.800 -0.202 0.000 2.432 91 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 91 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 91 G C 1.681 176.548 174.900 -0.055 0.000 1.135 91 G CA 1.060 46.095 45.100 -0.107 0.000 0.767 91 G HN 0.556 nan 8.290 nan 0.000 0.550 92 S N 0.205 115.873 115.700 -0.053 0.000 2.507 92 S HA 0.107 4.577 4.470 -0.000 0.000 0.235 92 S C 1.942 176.573 174.600 0.052 0.000 0.988 92 S CA 0.520 58.740 58.200 0.033 0.000 0.944 92 S CB -0.006 63.267 63.200 0.123 0.000 0.762 92 S HN 0.353 nan 8.310 nan 0.000 0.526 93 L N 0.127 121.342 121.223 -0.014 0.000 2.445 93 L HA 0.387 4.726 4.340 -0.000 0.000 0.207 93 L C 1.501 178.402 176.870 0.052 0.000 1.053 93 L CA 0.514 55.327 54.840 -0.045 0.000 0.841 93 L CB -0.096 41.765 42.059 -0.329 0.000 1.074 93 L HN 0.301 nan 8.230 nan 0.000 0.479 94 I N -2.700 117.896 120.570 0.043 0.000 3.947 94 I HA 0.662 4.832 4.170 -0.000 0.000 0.327 94 I C 0.434 176.630 176.117 0.133 0.000 1.519 94 I CA -0.349 61.053 61.300 0.170 0.000 1.122 94 I CB 0.546 38.695 38.000 0.250 0.000 1.146 94 I HN 0.122 nan 8.210 nan 0.000 0.442 95 G N 1.862 110.705 108.800 0.072 0.000 2.497 95 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.686 95 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.686 95 G C -0.242 174.672 174.900 0.023 0.000 1.288 95 G CA -0.661 44.473 45.100 0.057 0.000 0.899 95 G HN 0.287 nan 8.290 nan 0.000 0.608 96 R N -0.205 120.309 120.500 0.024 0.000 2.334 96 R HA 0.157 4.497 4.340 -0.000 0.000 0.212 96 R C 0.309 176.622 176.300 0.022 0.000 0.897 96 R CA -0.100 56.006 56.100 0.011 0.000 1.056 96 R CB 0.220 30.526 30.300 0.010 0.000 1.046 96 R HN 0.352 nan 8.270 nan 0.000 0.513 97 N N 1.500 120.222 118.700 0.036 0.000 2.949 97 N HA 0.116 4.855 4.740 -0.000 0.000 0.243 97 N C -1.187 174.347 175.510 0.040 0.000 1.113 97 N CA -0.049 53.029 53.050 0.047 0.000 0.980 97 N CB 1.066 39.596 38.487 0.071 0.000 1.256 97 N HN -0.074 nan 8.380 nan 0.000 0.508 98 L N 2.067 123.318 121.223 0.046 0.000 2.307 98 L HA 0.470 4.810 4.340 -0.000 0.000 0.282 98 L C -0.302 176.637 176.870 0.115 0.000 1.051 98 L CA -0.620 54.265 54.840 0.075 0.000 0.804 98 L CB 1.211 43.303 42.059 0.056 0.000 1.197 98 L HN 0.192 nan 8.230 nan 0.000 0.431 99 L N 3.167 124.471 121.223 0.134 0.000 2.341 99 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 99 L C -0.514 176.423 176.870 0.113 0.000 1.005 99 L CA -0.204 54.700 54.840 0.106 0.000 0.818 99 L CB 1.645 43.743 42.059 0.066 0.000 1.259 99 L HN 0.647 nan 8.230 nan 0.000 0.418 100 C N 5.165 124.431 119.300 -0.057 0.000 2.223 100 C HA 0.368 4.828 4.460 -0.000 0.000 0.324 100 C C 1.082 175.956 174.990 -0.193 0.000 1.196 100 C CA -0.603 58.135 59.018 -0.467 0.000 1.628 100 C CB -0.594 26.745 27.740 -0.668 0.000 2.229 100 C HN 0.951 nan 8.230 nan 0.000 0.486 101 W N 6.146 127.298 121.300 -0.246 0.000 3.211 101 W HA 0.324 4.984 4.660 -0.000 0.000 0.292 101 W C 0.364 176.918 176.519 0.059 0.000 1.268 101 W CA -0.344 56.987 57.345 -0.024 0.000 1.702 101 W CB -0.358 29.057 29.460 -0.075 0.000 1.092 101 W HN 0.748 nan 8.180 nan 0.000 0.643 102 R N 1.480 121.476 120.500 -0.841 0.000 2.739 102 R HA 0.297 4.637 4.340 -0.000 0.000 0.266 102 R C -1.637 174.155 176.300 -0.846 0.000 1.044 102 R CA 0.033 55.655 56.100 -0.796 0.000 0.885 102 R CB 1.167 30.629 30.300 -1.397 0.000 1.260 102 R HN -0.025 nan 8.270 nan 0.000 0.477 103 S N 1.428 116.774 115.700 -0.589 0.000 2.569 103 S HA 0.730 5.200 4.470 -0.000 0.000 0.280 103 S C -1.226 173.035 174.600 -0.565 0.000 1.111 103 S CA -0.702 57.062 58.200 -0.725 0.000 0.887 103 S CB 2.183 65.049 63.200 -0.557 0.000 1.095 103 S HN 0.723 nan 8.310 nan 0.000 0.476 104 E N 0.738 120.466 120.200 -0.788 0.000 2.416 104 E HA 0.560 4.909 4.350 -0.000 0.000 0.280 104 E C -1.850 174.344 176.600 -0.677 0.000 1.055 104 E CA -0.998 55.089 56.400 -0.522 0.000 0.825 104 E CB 0.694 29.960 29.700 -0.724 0.000 1.312 104 E HN 0.452 nan 8.360 nan 0.000 0.452 105 F N 0.547 120.281 119.950 -0.360 0.000 2.422 105 F HA 0.492 5.019 4.527 -0.000 0.000 0.333 105 F C -0.486 175.027 175.800 -0.478 0.000 1.095 105 F CA -0.744 57.063 58.000 -0.321 0.000 1.038 105 F CB 1.128 40.077 39.000 -0.085 0.000 1.156 105 F HN 0.361 nan 8.300 nan 0.000 0.483 106 F N 4.213 124.147 119.950 -0.027 0.000 2.453 106 F HA 0.347 4.873 4.527 -0.000 0.000 0.358 106 F C -2.323 173.501 175.800 0.040 0.000 1.129 106 F CA -2.558 55.472 58.000 0.051 0.000 1.200 106 F CB 0.460 39.537 39.000 0.128 0.000 1.431 106 F HN 0.137 nan 8.300 nan 0.000 0.503 107 P HA 0.287 nan 4.420 nan 0.000 0.281 107 P C -0.889 176.324 177.300 -0.145 0.000 1.249 107 P CA -0.611 62.460 63.100 -0.048 0.000 0.810 107 P CB 2.065 33.698 31.700 -0.110 0.000 1.008 108 K N 2.165 122.395 120.400 -0.283 0.000 2.578 108 K HA 0.474 4.793 4.320 -0.000 0.000 0.250 108 K C -1.593 174.923 176.600 -0.139 0.000 0.955 108 K CA -0.512 55.716 56.287 -0.099 0.000 0.825 108 K CB 0.588 33.161 32.500 0.123 0.000 1.151 108 K HN 0.279 nan 8.250 nan 0.000 0.432 109 Y N 0.667 121.087 120.300 0.201 0.000 2.587 109 Y HA 0.395 4.945 4.550 -0.000 0.000 0.337 109 Y C 0.320 175.956 175.900 -0.440 0.000 1.065 109 Y CA -0.874 57.210 58.100 -0.027 0.000 1.126 109 Y CB 1.129 39.590 38.460 0.001 0.000 1.279 109 Y HN 0.424 nan 8.280 nan 0.000 0.489 110 Q N 1.099 120.462 119.800 -0.729 0.000 2.269 110 Q HA 0.159 4.498 4.340 -0.000 0.000 0.300 110 Q C 0.906 176.816 176.000 -0.150 0.000 1.070 110 Q CA 1.732 57.121 55.803 -0.690 0.000 0.957 110 Q CB 0.230 28.776 28.738 -0.320 0.000 1.131 110 Q HN 1.052 nan 8.270 nan 0.000 0.377 111 G N 4.321 113.108 108.800 -0.021 0.000 2.258 111 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.233 111 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.233 111 G C -0.319 174.619 174.900 0.062 0.000 1.006 111 G CA 0.082 45.203 45.100 0.034 0.000 0.620 111 G HN 0.662 nan 8.290 nan 0.000 0.511 112 D N 2.076 122.529 120.400 0.088 0.000 2.455 112 D HA 0.415 5.054 4.640 -0.000 0.000 0.241 112 D C 0.900 177.254 176.300 0.089 0.000 1.138 112 D CA 0.411 54.473 54.000 0.103 0.000 0.877 112 D CB 0.760 41.642 40.800 0.137 0.000 1.187 112 D HN 0.592 nan 8.370 nan 0.000 0.451 113 E N 0.191 120.425 120.200 0.057 0.000 2.342 113 E HA 0.491 4.841 4.350 -0.000 0.000 0.257 113 E C 0.733 177.339 176.600 0.009 0.000 1.150 113 E CA -0.808 55.608 56.400 0.027 0.000 0.926 113 E CB 0.877 30.582 29.700 0.009 0.000 1.074 113 E HN 0.444 nan 8.360 nan 0.000 0.449 114 G N -0.250 108.533 108.800 -0.029 0.000 2.543 114 G HA2 0.428 4.387 3.960 -0.000 0.000 0.267 114 G HA3 0.428 4.387 3.960 -0.000 0.000 0.267 114 G C -0.609 174.234 174.900 -0.096 0.000 1.406 114 G CA -0.214 44.845 45.100 -0.069 0.000 1.048 114 G HN 0.503 nan 8.290 nan 0.000 0.548 115 T N -2.351 112.112 114.554 -0.153 0.000 2.903 115 T HA 0.512 4.862 4.350 -0.000 0.000 0.299 115 T C -1.146 173.405 174.700 -0.249 0.000 1.093 115 T CA -0.752 61.236 62.100 -0.187 0.000 1.002 115 T CB 2.450 71.206 68.868 -0.186 0.000 1.127 115 T HN 0.354 nan 8.240 nan 0.000 0.488 116 D N -0.271 120.001 120.400 -0.213 0.000 2.383 116 D HA 0.260 4.900 4.640 -0.000 0.000 0.248 116 D C -0.431 175.797 176.300 -0.119 0.000 1.170 116 D CA -0.757 53.123 54.000 -0.200 0.000 0.977 116 D CB 0.647 41.401 40.800 -0.077 0.000 1.120 116 D HN 0.603 nan 8.370 nan 0.000 0.481 117 W N 2.158 123.466 121.300 0.013 0.000 2.295 117 W HA 0.151 4.811 4.660 -0.001 0.000 0.335 117 W C 0.919 177.477 176.519 0.066 0.000 1.351 117 W CA 0.386 57.727 57.345 -0.007 0.000 1.273 117 W CB 0.080 29.528 29.460 -0.021 0.000 1.214 117 W HN 0.263 nan 8.180 nan 0.000 0.563 118 H N 0.137 119.237 119.070 0.050 0.000 2.917 118 H HA 0.348 4.904 4.556 -0.000 0.000 0.299 118 H C -1.670 173.684 175.328 0.042 0.000 1.418 118 H CA -1.276 54.782 56.048 0.016 0.000 1.138 118 H CB 0.811 30.541 29.762 -0.053 0.000 1.830 118 H HN 0.477 nan 8.280 nan 0.000 0.514 119 Q N 0.833 120.665 119.800 0.054 0.000 2.327 119 Q HA 0.645 4.985 4.340 -0.000 0.000 0.270 119 Q C -0.618 175.479 176.000 0.162 0.000 1.022 119 Q CA -0.923 54.918 55.803 0.064 0.000 0.773 119 Q CB 2.571 31.362 28.738 0.088 0.000 1.251 119 Q HN 0.716 nan 8.270 nan 0.000 0.457 120 A N 1.943 124.879 122.820 0.193 0.000 2.371 120 A HA 0.711 5.031 4.320 -0.000 0.000 0.257 120 A C -0.312 177.377 177.584 0.174 0.000 1.089 120 A CA -0.037 52.151 52.037 0.251 0.000 0.794 120 A CB 0.546 19.727 19.000 0.302 0.000 1.029 120 A HN 0.752 nan 8.150 nan 0.000 0.488 121 A N 0.705 123.625 122.820 0.167 0.000 2.313 121 A HA 0.682 5.002 4.320 -0.000 0.000 0.323 121 A C 0.845 178.448 177.584 0.032 0.000 1.133 121 A CA 0.171 52.252 52.037 0.074 0.000 0.847 121 A CB 0.578 19.699 19.000 0.202 0.000 1.308 121 A HN 1.404 nan 8.150 nan 0.000 0.475 122 T N -1.462 112.976 114.554 -0.193 0.000 3.244 122 T HA 0.377 4.727 4.350 -0.000 0.000 0.254 122 T C -0.364 174.254 174.700 -0.138 0.000 1.024 122 T CA -0.100 61.930 62.100 -0.116 0.000 0.920 122 T CB -0.960 67.800 68.868 -0.179 0.000 1.042 122 T HN 0.245 nan 8.240 nan 0.000 0.572 123 F N 2.400 122.412 119.950 0.104 0.000 2.389 123 F HA 0.603 5.130 4.527 0.000 0.000 0.337 123 F C 1.072 176.973 175.800 0.169 0.000 1.112 123 F CA -1.542 56.524 58.000 0.109 0.000 1.192 123 F CB 0.421 39.462 39.000 0.069 0.000 1.185 123 F HN 0.192 nan 8.300 nan 0.000 0.552 124 A N 2.392 125.451 122.820 0.398 0.000 2.440 124 A HA 0.089 4.409 4.320 -0.000 0.000 0.251 124 A C 1.312 179.070 177.584 0.291 0.000 1.089 124 A CA -0.086 52.152 52.037 0.335 0.000 0.779 124 A CB -0.359 18.774 19.000 0.222 0.000 1.022 124 A HN 1.072 nan 8.150 nan 0.000 0.492 125 H N 2.681 121.850 119.070 0.163 0.000 2.293 125 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 125 H C 2.171 177.524 175.328 0.041 0.000 1.082 125 H CA 1.484 57.597 56.048 0.109 0.000 1.308 125 H CB 0.181 30.008 29.762 0.108 0.000 1.375 125 H HN 0.776 nan 8.280 nan 0.000 0.495 126 A N -0.237 122.635 122.820 0.087 0.000 1.948 126 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 126 A C 2.349 179.908 177.584 -0.042 0.000 1.177 126 A CA 2.478 54.482 52.037 -0.056 0.000 0.636 126 A CB -0.725 18.217 19.000 -0.097 0.000 0.815 126 A HN 0.710 nan 8.150 nan 0.000 0.449 127 T N -6.678 107.852 114.554 -0.041 0.000 2.975 127 T HA 0.441 4.791 4.350 -0.000 0.000 0.261 127 T C 1.443 176.128 174.700 -0.026 0.000 0.984 127 T CA 1.024 63.084 62.100 -0.066 0.000 0.911 127 T CB 0.406 69.179 68.868 -0.159 0.000 1.127 127 T HN 1.767 nan 8.240 nan 0.000 0.514 128 G N 2.018 110.837 108.800 0.032 0.000 2.184 128 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 128 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 128 G C -0.010 174.922 174.900 0.052 0.000 0.975 128 G CA 0.304 45.400 45.100 -0.008 0.000 0.642 128 G HN 0.697 nan 8.290 nan 0.000 0.536 129 K N 1.961 122.427 120.400 0.109 0.000 2.401 129 K HA 0.371 4.691 4.320 -0.000 0.000 0.278 129 K C -2.045 174.796 176.600 0.403 0.000 1.018 129 K CA -1.108 55.295 56.287 0.193 0.000 0.981 129 K CB 0.918 33.476 32.500 0.097 0.000 0.933 129 K HN 0.168 nan 8.250 nan 0.000 0.477 130 P HA 0.005 nan 4.420 nan 0.000 0.276 130 P C -0.716 176.646 177.300 0.103 0.000 1.230 130 P CA 0.061 63.306 63.100 0.242 0.000 0.776 130 P CB 1.057 32.856 31.700 0.166 0.000 0.888 131 Q N 1.461 121.228 119.800 -0.054 0.000 2.396 131 Q HA 0.211 4.551 4.340 -0.000 0.000 0.209 131 Q C 0.237 175.875 176.000 -0.603 0.000 0.906 131 Q CA 0.500 56.160 55.803 -0.238 0.000 0.927 131 Q CB 0.460 29.079 28.738 -0.198 0.000 1.069 131 Q HN 0.440 nan 8.270 nan 0.000 0.523 132 I N 1.297 121.566 120.570 -0.501 0.000 2.447 132 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 132 I C -0.815 175.150 176.117 -0.253 0.000 1.023 132 I CA -0.615 60.377 61.300 -0.513 0.000 1.083 132 I CB 1.803 39.494 38.000 -0.516 0.000 1.245 132 I HN 0.037 nan 8.210 nan 0.000 0.434 133 I N 5.298 125.751 120.570 -0.196 0.000 2.468 133 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 133 I C -0.883 175.253 176.117 0.030 0.000 1.038 133 I CA -0.524 60.752 61.300 -0.040 0.000 1.083 133 I CB 1.643 39.608 38.000 -0.058 0.000 1.223 133 I HN 0.418 nan 8.210 nan 0.000 0.443 134 W N 6.970 128.231 121.300 -0.065 0.000 2.183 134 W HA 0.400 5.059 4.660 -0.000 0.000 0.348 134 W C -2.040 174.485 176.519 0.011 0.000 1.257 134 W CA -1.552 55.798 57.345 0.009 0.000 1.324 134 W CB -0.275 29.273 29.460 0.146 0.000 1.144 134 W HN 0.166 nan 8.180 nan 0.000 0.622 135 P HA 0.085 nan 4.420 nan 0.000 0.268 135 P C -0.469 176.931 177.300 0.166 0.000 1.208 135 P CA 0.284 63.480 63.100 0.160 0.000 0.777 135 P CB 0.922 32.707 31.700 0.143 0.000 0.875 136 S N 0.603 116.372 115.700 0.116 0.000 2.638 136 S HA 0.375 4.844 4.470 -0.000 0.000 0.274 136 S C -1.235 173.407 174.600 0.070 0.000 1.157 136 S CA -0.796 57.460 58.200 0.092 0.000 0.826 136 S CB 0.906 64.157 63.200 0.086 0.000 1.139 136 S HN 0.238 nan 8.310 nan 0.000 0.474 142 A N 2.393 125.254 122.820 0.068 0.000 2.328 142 A HA 0.577 4.897 4.320 -0.000 0.000 0.284 142 A C -0.160 177.475 177.584 0.085 0.000 1.160 142 A CA -0.499 51.595 52.037 0.095 0.000 0.818 142 A CB 0.243 19.302 19.000 0.097 0.000 1.087 142 A HN 0.492 nan 8.150 nan 0.000 0.504 143 F N 2.818 122.714 119.950 -0.090 0.000 2.496 143 F HA 0.353 4.880 4.527 -0.000 0.000 0.344 143 F C 1.017 176.722 175.800 -0.158 0.000 1.155 143 F CA 0.252 58.088 58.000 -0.273 0.000 1.302 143 F CB 0.623 39.253 39.000 -0.617 0.000 1.159 143 F HN 0.543 nan 8.300 nan 0.000 0.595 144 I N 1.626 121.579 120.570 -1.029 0.000 3.817 144 I HA 0.473 4.642 4.170 -0.000 0.000 0.322 144 I C 0.378 176.064 176.117 -0.718 0.000 1.512 144 I CA -0.369 60.556 61.300 -0.625 0.000 1.066 144 I CB -0.089 37.607 38.000 -0.508 0.000 1.336 144 I HN 0.577 nan 8.210 nan 0.000 0.539 145 G N 0.769 108.710 108.800 -1.431 0.000 2.528 145 G HA2 0.537 4.497 3.960 -0.000 0.000 0.289 145 G HA3 0.537 4.497 3.960 -0.000 0.000 0.289 145 G C -0.790 174.380 174.900 0.450 0.000 1.192 145 G CA -0.158 44.655 45.100 -0.480 0.000 0.921 145 G HN 0.163 nan 8.290 nan 0.000 0.512 146 T N -0.139 114.804 114.554 0.648 0.000 2.933 146 T HA 0.421 4.771 4.350 -0.000 0.000 0.305 146 T C -0.398 174.546 174.700 0.406 0.000 1.092 146 T CA -0.767 61.714 62.100 0.634 0.000 1.008 146 T CB 0.910 70.117 68.868 0.565 0.000 1.102 146 T HN 0.262 nan 8.240 nan 0.000 0.469 147 I N 4.459 125.106 120.570 0.129 0.000 2.533 147 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 147 I C 0.775 176.842 176.117 -0.082 0.000 1.109 147 I CA 0.259 61.450 61.300 -0.181 0.000 1.412 147 I CB 0.842 38.662 38.000 -0.301 0.000 1.396 147 I HN 0.676 nan 8.210 nan 0.000 0.543 148 T N 6.348 120.719 114.554 -0.305 0.000 2.779 148 T HA 0.441 4.791 4.350 -0.000 0.000 0.280 148 T C -0.064 174.381 174.700 -0.426 0.000 0.987 148 T CA -0.441 61.395 62.100 -0.441 0.000 0.966 148 T CB 1.800 70.166 68.868 -0.837 0.000 0.933 148 T HN 0.229 nan 8.240 nan 0.000 0.442 149 V N 3.898 123.714 119.914 -0.162 0.000 2.311 149 V HA 0.327 4.447 4.120 -0.000 0.000 0.275 149 V C -0.821 175.293 176.094 0.033 0.000 1.022 149 V CA -1.004 61.274 62.300 -0.037 0.000 0.830 149 V CB 0.776 32.612 31.823 0.023 0.000 1.012 149 V HN 0.927 nan 8.190 nan 0.000 0.452 150 W N 4.914 126.168 121.300 -0.075 0.000 2.283 150 W HA 0.523 5.182 4.660 -0.000 0.000 0.317 150 W C 0.230 176.785 176.519 0.059 0.000 1.042 150 W CA -0.142 57.199 57.345 -0.007 0.000 1.348 150 W CB 1.238 30.780 29.460 0.138 0.000 1.216 150 W HN 0.502 nan 8.180 nan 0.000 0.404 151 T N 4.706 119.287 114.554 0.045 0.000 2.829 151 T HA 0.517 4.867 4.350 -0.000 0.000 0.282 151 T C 0.028 174.713 174.700 -0.026 0.000 0.990 151 T CA -0.492 61.713 62.100 0.174 0.000 1.028 151 T CB 1.414 70.525 68.868 0.404 0.000 0.951 151 T HN 0.474 nan 8.240 nan 0.000 0.460 152 A N 3.002 125.950 122.820 0.214 0.000 2.376 152 A HA 0.480 4.800 4.320 -0.000 0.000 0.298 152 A C 0.581 178.323 177.584 0.264 0.000 1.271 152 A CA -0.388 51.750 52.037 0.169 0.000 0.926 152 A CB -0.436 18.743 19.000 0.297 0.000 1.141 152 A HN 0.791 nan 8.150 nan 0.000 0.539 153 F N 1.585 121.401 119.950 -0.224 0.000 2.367 153 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 153 F C 1.807 177.448 175.800 -0.264 0.000 1.094 153 F CA 1.348 59.146 58.000 -0.336 0.000 1.409 153 F CB -0.288 38.219 39.000 -0.822 0.000 1.064 153 F HN 0.601 nan 8.300 nan 0.000 0.528 154 T N -2.967 111.593 114.554 0.009 0.000 2.864 154 T HA 0.374 4.724 4.350 -0.000 0.000 0.289 154 T C -0.460 174.350 174.700 0.184 0.000 1.082 154 T CA -0.904 61.229 62.100 0.056 0.000 1.009 154 T CB 1.315 70.144 68.868 -0.064 0.000 1.234 154 T HN 0.321 nan 8.240 nan 0.000 0.526 155 H N -0.617 118.462 119.070 0.014 0.000 2.897 155 H HA 0.517 5.073 4.556 -0.000 0.000 0.347 155 H C -0.225 175.138 175.328 0.059 0.000 1.068 155 H CA -0.707 55.368 56.048 0.046 0.000 1.426 155 H CB 0.470 30.248 29.762 0.028 0.000 1.410 155 H HN 0.533 nan 8.280 nan 0.000 0.597 156 S N 2.815 118.568 115.700 0.087 0.000 2.594 156 S HA 0.265 4.735 4.470 -0.000 0.000 0.322 156 S C -0.288 174.254 174.600 -0.096 0.000 1.085 156 S CA -0.376 57.830 58.200 0.010 0.000 1.116 156 S CB 0.209 63.515 63.200 0.176 0.000 0.979 156 S HN 0.902 nan 8.310 nan 0.000 0.465 157 T N 1.488 115.902 114.554 -0.233 0.000 2.927 157 T HA 0.516 4.866 4.350 -0.000 0.000 0.286 157 T C 0.880 175.478 174.700 -0.170 0.000 1.040 157 T CA -0.720 61.264 62.100 -0.194 0.000 1.010 157 T CB 1.043 69.754 68.868 -0.263 0.000 1.177 157 T HN 0.478 nan 8.240 nan 0.000 0.546 158 E N -0.208 119.915 120.200 -0.128 0.000 2.106 158 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 158 E C 2.100 178.616 176.600 -0.139 0.000 0.984 158 E CA 0.947 57.277 56.400 -0.117 0.000 0.806 158 E CB -0.033 29.617 29.700 -0.082 0.000 0.750 158 E HN 0.763 nan 8.360 nan 0.000 0.458 159 Q N 0.750 120.459 119.800 -0.153 0.000 2.224 159 Q HA -0.149 4.190 4.340 -0.000 0.000 0.203 159 Q C 1.587 177.376 176.000 -0.352 0.000 0.970 159 Q CA 1.018 56.718 55.803 -0.172 0.000 0.865 159 Q CB 0.147 28.812 28.738 -0.122 0.000 0.922 159 Q HN 0.080 nan 8.270 nan 0.000 0.445 160 N N -0.292 118.159 118.700 -0.415 0.000 2.457 160 N HA 0.010 4.750 4.740 -0.000 0.000 0.180 160 N C 0.231 175.528 175.510 -0.353 0.000 1.050 160 N CA 1.181 53.884 53.050 -0.579 0.000 0.906 160 N CB 0.501 38.757 38.487 -0.385 0.000 0.968 160 N HN 0.422 nan 8.380 nan 0.000 0.445 161 G N 0.567 109.243 108.800 -0.207 0.000 2.356 161 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.233 161 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.233 161 G C 0.433 175.275 174.900 -0.096 0.000 1.105 161 G CA -0.048 44.995 45.100 -0.095 0.000 0.861 161 G HN 0.511 nan 8.290 nan 0.000 0.493 162 C N -0.775 118.444 119.300 -0.134 0.000 2.705 162 C HA 0.771 5.231 4.460 -0.000 0.000 0.382 162 C C 1.330 176.181 174.990 -0.231 0.000 1.322 162 C CA -1.584 57.334 59.018 -0.167 0.000 2.290 162 C CB 0.024 27.669 27.740 -0.159 0.000 2.650 162 C HN 0.596 nan 8.230 nan 0.000 0.695 163 L N 1.890 122.897 121.223 -0.360 0.000 2.473 163 L HA 0.312 4.652 4.340 -0.000 0.000 0.268 163 L C 0.600 177.273 176.870 -0.327 0.000 1.215 163 L CA 1.169 55.763 54.840 -0.410 0.000 0.823 163 L CB -0.015 41.631 42.059 -0.689 0.000 1.099 163 L HN 0.795 nan 8.230 nan 0.000 0.483 164 Q N 2.092 121.706 119.800 -0.310 0.000 2.321 164 Q HA 0.674 5.014 4.340 -0.000 0.000 0.270 164 Q C -1.521 174.404 176.000 -0.126 0.000 1.032 164 Q CA -0.429 55.248 55.803 -0.209 0.000 0.784 164 Q CB 2.324 30.857 28.738 -0.343 0.000 1.264 164 Q HN 0.406 nan 8.270 nan 0.000 0.448 165 L N 2.447 123.606 121.223 -0.107 0.000 2.385 165 L HA 0.565 4.905 4.340 -0.000 0.000 0.273 165 L C -0.739 176.027 176.870 -0.173 0.000 0.990 165 L CA -0.523 54.129 54.840 -0.313 0.000 0.821 165 L CB 1.997 43.380 42.059 -1.127 0.000 1.279 165 L HN 0.516 nan 8.230 nan 0.000 0.412 166 M N 6.184 125.724 119.600 -0.100 0.000 2.144 166 M HA 0.421 4.901 4.480 -0.000 0.000 0.356 166 M C -2.212 173.998 176.300 -0.150 0.000 1.217 166 M CA -1.568 53.491 55.300 -0.402 0.000 1.087 166 M CB 1.618 33.883 32.600 -0.558 0.000 1.609 166 M HN 0.260 nan 8.290 nan 0.000 0.467 167 P HA 0.298 nan 4.420 nan 0.000 0.275 167 P C -0.003 177.171 177.300 -0.209 0.000 1.270 167 P CA 0.302 63.328 63.100 -0.123 0.000 0.791 167 P CB 0.196 31.802 31.700 -0.157 0.000 1.089 168 G N -0.673 107.956 108.800 -0.285 0.000 2.860 168 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.553 168 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.553 168 G C 0.518 175.087 174.900 -0.552 0.000 1.439 168 G CA 0.145 44.942 45.100 -0.504 0.000 0.879 168 G HN 0.788 nan 8.290 nan 0.000 0.545 169 T N -2.508 111.667 114.554 -0.631 0.000 3.163 169 T HA 0.263 4.613 4.350 -0.000 0.000 0.252 169 T C 0.849 175.355 174.700 -0.325 0.000 1.056 169 T CA 0.624 62.486 62.100 -0.396 0.000 0.947 169 T CB -0.260 68.435 68.868 -0.290 0.000 1.016 169 T HN 0.803 nan 8.240 nan 0.000 0.554 170 H N 3.092 122.098 119.070 -0.106 0.000 3.064 170 H HA 0.269 4.825 4.556 -0.000 0.000 0.329 170 H C 1.142 176.444 175.328 -0.042 0.000 1.020 170 H CA 0.702 56.715 56.048 -0.057 0.000 1.402 170 H CB 0.357 30.118 29.762 -0.001 0.000 1.379 170 H HN 0.539 nan 8.280 nan 0.000 0.594 171 T N -1.689 112.923 114.554 0.097 0.000 2.841 171 T HA 0.266 4.616 4.350 -0.000 0.000 0.276 171 T C 1.310 176.047 174.700 0.063 0.000 1.003 171 T CA -0.734 61.399 62.100 0.054 0.000 0.995 171 T CB 1.159 70.041 68.868 0.024 0.000 1.260 171 T HN 0.352 nan 8.240 nan 0.000 0.581 172 S N -0.440 115.294 115.700 0.056 0.000 2.489 172 S HA 0.086 4.556 4.470 -0.000 0.000 0.228 172 S C 1.616 176.243 174.600 0.045 0.000 0.995 172 S CA 0.483 58.717 58.200 0.058 0.000 0.934 172 S CB -0.465 62.777 63.200 0.070 0.000 0.771 172 S HN 0.652 nan 8.310 nan 0.000 0.522 173 M N 0.352 119.977 119.600 0.041 0.000 2.657 173 M HA 0.199 4.679 4.480 -0.000 0.000 0.262 173 M C -0.807 175.517 176.300 0.039 0.000 1.213 173 M CA 0.724 56.044 55.300 0.033 0.000 1.182 173 M CB 0.395 33.010 32.600 0.024 0.000 1.303 173 M HN 0.092 nan 8.290 nan 0.000 0.501 174 N N -1.045 117.687 118.700 0.053 0.000 2.321 174 N HA 0.328 5.068 4.740 -0.000 0.000 0.290 174 N C -2.059 173.543 175.510 0.154 0.000 1.212 174 N CA -0.538 52.557 53.050 0.075 0.000 0.767 174 N CB 1.591 40.099 38.487 0.035 0.000 1.494 174 N HN 0.056 nan 8.380 nan 0.000 0.479 175 Y N 0.495 120.802 120.300 0.011 0.000 2.329 175 Y HA 0.320 4.870 4.550 -0.000 0.000 0.328 175 Y C -1.255 174.687 175.900 0.071 0.000 0.992 175 Y CA -1.292 56.821 58.100 0.021 0.000 1.151 175 Y CB 1.082 39.466 38.460 -0.127 0.000 1.150 175 Y HN 0.568 nan 8.280 nan 0.000 0.450 176 D N 4.888 125.125 120.400 -0.272 0.000 2.383 176 D HA 0.079 4.719 4.640 -0.000 0.000 0.245 176 D C 0.674 176.597 176.300 -0.628 0.000 1.263 176 D CA 0.403 54.208 54.000 -0.327 0.000 0.936 176 D CB 0.745 41.422 40.800 -0.206 0.000 1.053 176 D HN 0.768 nan 8.370 nan 0.000 0.507 177 E N 1.558 121.436 120.200 -0.536 0.000 2.160 177 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 177 E C 1.003 177.490 176.600 -0.188 0.000 0.991 177 E CA 0.627 56.812 56.400 -0.358 0.000 0.810 177 E CB -0.097 29.568 29.700 -0.059 0.000 0.742 177 E HN 0.605 nan 8.360 nan 0.000 0.466 216 P HA -0.022 nan 4.420 nan 0.000 0.222 216 P C -0.047 177.239 177.300 -0.023 0.000 1.153 216 P CA 1.171 64.258 63.100 -0.021 0.000 0.798 216 P CB 0.427 32.117 31.700 -0.017 0.000 0.796 217 D N -0.123 120.265 120.400 -0.019 0.000 2.366 217 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 217 D C 1.858 178.144 176.300 -0.024 0.000 1.022 217 D CA 0.231 54.219 54.000 -0.020 0.000 0.868 217 D CB 0.185 40.975 40.800 -0.016 0.000 0.953 217 D HN 0.372 nan 8.370 nan 0.000 0.514 218 E N 0.812 120.999 120.200 -0.022 0.000 2.086 218 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 218 E C -0.106 176.478 176.600 -0.027 0.000 1.012 218 E CA 0.910 57.297 56.400 -0.021 0.000 0.812 218 E CB 0.305 29.994 29.700 -0.019 0.000 0.743 218 E HN -0.044 nan 8.360 nan 0.000 0.453 219 S N 0.618 116.296 115.700 -0.036 0.000 2.513 219 S HA 0.274 4.744 4.470 -0.000 0.000 0.299 219 S C -1.017 173.547 174.600 -0.060 0.000 1.087 219 S CA -1.094 57.078 58.200 -0.046 0.000 1.012 219 S CB 1.884 65.054 63.200 -0.049 0.000 1.044 219 S HN 0.120 nan 8.310 nan 0.000 0.485 220 Q N 1.291 121.053 119.800 -0.063 0.000 2.417 220 Q HA 0.478 4.818 4.340 -0.000 0.000 0.241 220 Q C -0.138 175.799 176.000 -0.105 0.000 1.008 220 Q CA -0.279 55.481 55.803 -0.072 0.000 0.901 220 Q CB 0.474 29.170 28.738 -0.071 0.000 1.259 220 Q HN 0.771 nan 8.270 nan 0.000 0.489 221 A N 2.118 124.884 122.820 -0.090 0.000 2.269 221 A HA 0.440 4.760 4.320 -0.000 0.000 0.302 221 A C -1.058 176.496 177.584 -0.050 0.000 1.266 221 A CA -0.500 51.405 52.037 -0.219 0.000 0.894 221 A CB -0.318 18.657 19.000 -0.043 0.000 1.147 221 A HN 0.662 nan 8.150 nan 0.000 0.537 222 Y N -0.557 119.815 120.300 0.120 0.000 3.027 222 Y HA -0.140 4.410 4.550 -0.000 0.000 0.195 222 Y C -2.433 173.476 175.900 0.016 0.000 1.381 222 Y CA 0.252 58.409 58.100 0.095 0.000 1.015 222 Y CB -2.433 36.128 38.460 0.169 0.000 1.329 222 Y HN 0.561 nan 8.280 nan 0.000 0.462 223 P HA 0.240 nan 4.420 nan 0.000 0.280 223 P C 0.183 177.463 177.300 -0.034 0.000 1.244 223 P CA -0.405 62.681 63.100 -0.023 0.000 0.784 223 P CB 0.989 32.664 31.700 -0.041 0.000 0.913 224 M N 5.362 124.897 119.600 -0.109 0.000 2.628 224 M HA 0.199 4.679 4.480 -0.000 0.000 0.327 224 M C -0.898 175.346 176.300 -0.094 0.000 1.223 224 M CA -1.205 54.028 55.300 -0.112 0.000 1.221 224 M CB -0.660 31.804 32.600 -0.226 0.000 1.202 224 M HN 0.091 nan 8.290 nan 0.000 0.473 225 V N 3.036 122.929 119.914 -0.035 0.000 2.614 225 V HA 0.640 4.760 4.120 -0.000 0.000 0.291 225 V C -0.599 175.519 176.094 0.040 0.000 1.049 225 V CA -0.478 61.815 62.300 -0.012 0.000 1.038 225 V CB 0.606 32.426 31.823 -0.003 0.000 0.980 225 V HN 0.682 nan 8.190 nan 0.000 0.481 226 L N 3.904 125.174 121.223 0.079 0.000 2.431 226 L HA 0.599 4.939 4.340 -0.000 0.000 0.266 226 L C 0.041 177.005 176.870 0.156 0.000 0.978 226 L CA -0.807 54.114 54.840 0.135 0.000 0.822 226 L CB 2.221 44.404 42.059 0.207 0.000 1.310 226 L HN 0.655 nan 8.230 nan 0.000 0.409 227 K N 2.026 122.514 120.400 0.146 0.000 2.126 227 K HA 0.372 4.691 4.320 -0.000 0.000 0.257 227 K C -2.436 174.265 176.600 0.169 0.000 1.007 227 K CA -1.650 54.726 56.287 0.150 0.000 0.928 227 K CB 0.406 32.977 32.500 0.117 0.000 1.013 227 K HN 0.212 nan 8.250 nan 0.000 0.473 228 P HA -0.044 nan 4.420 nan 0.000 0.264 228 P C 0.442 177.847 177.300 0.175 0.000 1.193 228 P CA 0.838 64.035 63.100 0.162 0.000 0.763 228 P CB 0.579 32.349 31.700 0.116 0.000 0.810 229 G N 1.926 110.865 108.800 0.232 0.000 2.259 229 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 229 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 229 G C 0.024 175.048 174.900 0.207 0.000 1.001 229 G CA -0.372 44.891 45.100 0.272 0.000 0.627 229 G HN 0.536 nan 8.290 nan 0.000 0.501 230 E N 0.594 120.907 120.200 0.189 0.000 2.318 230 E HA 0.674 5.023 4.350 -0.000 0.000 0.265 230 E C 0.222 176.949 176.600 0.212 0.000 1.069 230 E CA 0.092 56.588 56.400 0.160 0.000 0.893 230 E CB 1.663 31.453 29.700 0.150 0.000 1.076 230 E HN 0.846 nan 8.360 nan 0.000 0.414 231 A N 1.297 124.229 122.820 0.187 0.000 2.556 231 A HA 0.588 4.907 4.320 -0.000 0.000 0.294 231 A C -1.460 176.268 177.584 0.239 0.000 1.091 231 A CA -0.656 51.531 52.037 0.250 0.000 0.704 231 A CB 1.989 21.102 19.000 0.189 0.000 1.300 231 A HN 0.357 nan 8.150 nan 0.000 0.406 232 V N 1.892 121.991 119.914 0.307 0.000 2.555 232 V HA 0.717 4.837 4.120 -0.000 0.000 0.302 232 V C -1.066 175.234 176.094 0.343 0.000 1.038 232 V CA -0.706 61.772 62.300 0.297 0.000 0.887 232 V CB 1.322 33.278 31.823 0.221 0.000 0.991 232 V HN 0.693 nan 8.190 nan 0.000 0.434 233 I N 7.793 128.556 120.570 0.323 0.000 2.404 233 I HA 0.635 4.805 4.170 -0.000 0.000 0.293 233 I C -0.785 175.591 176.117 0.433 0.000 0.992 233 I CA -0.455 60.963 61.300 0.197 0.000 1.149 233 I CB 1.473 39.513 38.000 0.067 0.000 1.315 233 I HN 0.742 nan 8.210 nan 0.000 0.446 234 F N 2.465 122.551 119.950 0.226 0.000 2.668 234 F HA 0.517 5.044 4.527 -0.000 0.000 0.309 234 F C -1.412 174.539 175.800 0.252 0.000 1.117 234 F CA -1.484 56.707 58.000 0.318 0.000 0.951 234 F CB 0.539 39.652 39.000 0.189 0.000 1.323 234 F HN 0.273 nan 8.300 nan 0.000 0.451 235 W N 2.203 123.795 121.300 0.487 0.000 2.210 235 W HA 0.328 4.988 4.660 0.000 0.000 0.330 235 W C 1.696 178.426 176.519 0.352 0.000 1.334 235 W CA 0.553 58.104 57.345 0.343 0.000 1.227 235 W CB 1.459 31.080 29.460 0.269 0.000 1.178 235 W HN 0.830 nan 8.180 nan 0.000 0.560 236 S N 0.708 116.719 115.700 0.518 0.000 2.419 236 S HA -0.286 4.184 4.470 -0.000 0.000 0.235 236 S C 1.198 176.011 174.600 0.355 0.000 1.019 236 S CA 1.536 59.968 58.200 0.387 0.000 0.982 236 S CB -0.361 63.008 63.200 0.281 0.000 0.789 236 S HN 0.702 nan 8.310 nan 0.000 0.490 237 N N 0.909 119.801 118.700 0.321 0.000 2.268 237 N HA 0.028 4.768 4.740 -0.000 0.000 0.204 237 N C -0.617 175.005 175.510 0.187 0.000 1.124 237 N CA 0.015 53.178 53.050 0.190 0.000 0.838 237 N CB -0.343 38.184 38.487 0.065 0.000 0.994 237 N HN 0.196 nan 8.380 nan 0.000 0.489 238 T N 2.131 116.843 114.554 0.263 0.000 2.901 238 T HA 0.072 4.421 4.350 -0.000 0.000 0.301 238 T C 0.530 175.304 174.700 0.123 0.000 1.012 238 T CA -0.421 61.790 62.100 0.185 0.000 1.135 238 T CB 0.770 69.784 68.868 0.243 0.000 0.936 238 T HN 0.150 nan 8.240 nan 0.000 0.539 239 M N 5.836 125.495 119.600 0.099 0.000 2.336 239 M HA 0.030 4.510 4.480 -0.000 0.000 0.371 239 M C -0.013 176.404 176.300 0.194 0.000 1.542 239 M CA 0.652 56.019 55.300 0.113 0.000 0.959 239 M CB -0.622 32.022 32.600 0.073 0.000 2.033 239 M HN 0.825 nan 8.290 nan 0.000 0.472 240 H N 3.129 122.199 119.070 0.000 0.000 3.014 240 H HA 0.897 5.453 4.556 -0.000 0.000 0.337 240 H C -2.147 173.034 175.328 -0.244 0.000 1.320 240 H CA -0.666 55.340 56.048 -0.070 0.000 1.128 240 H CB 0.362 29.881 29.762 -0.405 0.000 1.862 240 H HN 0.769 nan 8.280 nan 0.000 0.536 241 A N 0.766 123.211 122.820 -0.625 0.000 2.525 241 A HA 0.810 5.129 4.320 -0.000 0.000 0.291 241 A C -0.975 176.327 177.584 -0.470 0.000 1.268 241 A CA -0.150 51.435 52.037 -0.754 0.000 0.712 241 A CB 1.316 19.455 19.000 -1.435 0.000 1.320 241 A HN 1.452 nan 8.150 nan 0.000 0.456 242 S N -1.156 114.311 115.700 -0.387 0.000 2.547 242 S HA 0.690 5.159 4.470 -0.000 0.000 0.270 242 S C -1.126 173.343 174.600 -0.219 0.000 1.150 242 S CA -0.685 57.361 58.200 -0.257 0.000 0.850 242 S CB 0.490 63.597 63.200 -0.154 0.000 1.118 242 S HN 0.794 nan 8.310 nan 0.000 0.461 243 L N 1.908 123.030 121.223 -0.169 0.000 2.416 243 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 243 L C -2.068 174.762 176.870 -0.067 0.000 1.093 243 L CA -2.458 52.307 54.840 -0.125 0.000 0.801 243 L CB 1.113 43.102 42.059 -0.117 0.000 1.191 243 L HN 0.518 nan 8.230 nan 0.000 0.459 244 P HA 0.012 nan 4.420 nan 0.000 0.276 244 P C -1.198 176.139 177.300 0.062 0.000 1.244 244 P CA -0.240 62.873 63.100 0.021 0.000 0.801 244 P CB 0.690 32.400 31.700 0.016 0.000 1.006 245 H N 1.984 121.063 119.070 0.014 0.000 2.846 245 H HA 0.184 4.740 4.556 -0.000 0.000 0.278 245 H C 0.236 175.586 175.328 0.036 0.000 1.117 245 H CA 0.240 56.306 56.048 0.031 0.000 1.406 245 H CB -0.161 29.642 29.762 0.068 0.000 1.445 245 H HN 0.295 nan 8.280 nan 0.000 0.469 246 T N 1.568 116.244 114.554 0.204 0.000 3.248 246 T HA 0.362 4.712 4.350 -0.000 0.000 0.271 246 T C 0.976 175.783 174.700 0.179 0.000 1.005 246 T CA -0.179 62.025 62.100 0.173 0.000 0.902 246 T CB 0.308 69.215 68.868 0.065 0.000 1.102 246 T HN 0.503 nan 8.240 nan 0.000 0.548 247 G N 0.934 109.919 108.800 0.310 0.000 2.782 247 G HA2 0.582 4.541 3.960 -0.000 0.000 0.201 247 G HA3 0.582 4.541 3.960 -0.000 0.000 0.201 247 G C -0.392 174.686 174.900 0.296 0.000 1.374 247 G CA -0.764 44.480 45.100 0.239 0.000 1.039 247 G HN 0.355 nan 8.290 nan 0.000 0.576 248 S N -0.770 115.087 115.700 0.261 0.000 2.614 248 S HA 0.164 4.634 4.470 -0.000 0.000 0.265 248 S C 1.251 175.967 174.600 0.194 0.000 1.303 248 S CA -0.393 57.922 58.200 0.192 0.000 1.000 248 S CB 1.468 64.764 63.200 0.160 0.000 0.935 248 S HN 0.502 nan 8.310 nan 0.000 0.551 249 K N 0.714 121.185 120.400 0.119 0.000 2.365 249 K HA -0.052 4.267 4.320 -0.000 0.000 0.199 249 K C 1.777 178.465 176.600 0.147 0.000 1.045 249 K CA 1.248 57.587 56.287 0.086 0.000 0.962 249 K CB -0.231 32.297 32.500 0.047 0.000 0.759 249 K HN 0.788 nan 8.250 nan 0.000 0.469 250 T N -1.654 113.005 114.554 0.175 0.000 3.081 250 T HA -0.023 4.327 4.350 -0.000 0.000 0.250 250 T C 0.252 175.135 174.700 0.304 0.000 1.100 250 T CA -0.103 62.126 62.100 0.215 0.000 1.038 250 T CB -0.013 68.949 68.868 0.156 0.000 0.962 250 T HN -0.069 nan 8.240 nan 0.000 0.516 251 D N 1.625 122.224 120.400 0.330 0.000 2.373 251 D HA 0.334 4.974 4.640 -0.000 0.000 0.227 251 D C -0.761 175.863 176.300 0.540 0.000 1.091 251 D CA -1.036 53.183 54.000 0.365 0.000 0.840 251 D CB 0.306 41.303 40.800 0.327 0.000 1.060 251 D HN 0.542 nan 8.370 nan 0.000 0.502 252 Y N 1.317 121.871 120.300 0.425 0.000 2.524 252 Y HA 0.600 5.149 4.550 -0.000 0.000 0.344 252 Y C -0.579 175.493 175.900 0.287 0.000 1.012 252 Y CA -1.412 56.931 58.100 0.404 0.000 1.068 252 Y CB 1.151 39.907 38.460 0.493 0.000 1.249 252 Y HN 0.196 nan 8.280 nan 0.000 0.468 253 R N 3.734 124.405 120.500 0.285 0.000 2.460 253 R HA 0.629 4.968 4.340 -0.000 0.000 0.303 253 R C -1.733 174.697 176.300 0.217 0.000 0.968 253 R CA -0.932 55.264 56.100 0.160 0.000 0.889 253 R CB 1.415 31.789 30.300 0.123 0.000 1.123 253 R HN 0.966 nan 8.270 nan 0.000 0.455 254 M N 3.456 123.130 119.600 0.123 0.000 2.067 254 M HA 0.399 4.879 4.480 -0.000 0.000 0.286 254 M C -1.252 174.870 176.300 -0.296 0.000 0.922 254 M CA -0.379 54.919 55.300 -0.003 0.000 0.937 254 M CB 1.845 34.425 32.600 -0.033 0.000 1.550 254 M HN 0.624 nan 8.290 nan 0.000 0.433 255 G N 3.349 111.878 108.800 -0.452 0.000 2.371 255 G HA2 0.608 4.568 3.960 -0.000 0.000 0.326 255 G HA3 0.608 4.568 3.960 -0.000 0.000 0.326 255 G C -1.929 172.316 174.900 -1.092 0.000 1.127 255 G CA -0.393 43.974 45.100 -1.221 0.000 0.885 255 G HN 0.631 nan 8.290 nan 0.000 0.477 256 F N 2.656 121.704 119.950 -1.503 0.000 2.460 256 F HA 0.693 5.220 4.527 -0.000 0.000 0.341 256 F C 0.054 175.286 175.800 -0.948 0.000 1.130 256 F CA -1.272 55.827 58.000 -1.503 0.000 0.962 256 F CB 1.597 39.266 39.000 -2.218 0.000 1.171 256 F HN 0.632 nan 8.300 nan 0.000 0.436 257 A N 4.832 126.900 122.820 -1.253 0.000 2.304 257 A HA 0.871 5.191 4.320 -0.000 0.000 0.323 257 A C -1.021 175.945 177.584 -1.031 0.000 1.195 257 A CA -0.278 51.283 52.037 -0.793 0.000 0.826 257 A CB 0.589 19.477 19.000 -0.187 0.000 1.184 257 A HN 1.151 nan 8.150 nan 0.000 0.496 258 A N 3.289 125.703 122.820 -0.677 0.000 2.303 258 A HA 0.719 5.039 4.320 -0.000 0.000 0.320 258 A C -0.043 177.229 177.584 -0.519 0.000 1.192 258 A CA -0.735 50.911 52.037 -0.653 0.000 0.821 258 A CB 0.696 19.518 19.000 -0.297 0.000 1.188 258 A HN 0.826 nan 8.150 nan 0.000 0.492 259 R N 1.751 121.788 120.500 -0.773 0.000 2.387 259 R HA 0.584 4.924 4.340 -0.000 0.000 0.314 259 R C -1.685 174.286 176.300 -0.549 0.000 0.958 259 R CA -0.373 55.410 56.100 -0.528 0.000 0.846 259 R CB 1.313 31.258 30.300 -0.593 0.000 1.147 259 R HN 0.694 nan 8.270 nan 0.000 0.447 260 Y N 0.670 120.973 120.300 0.004 0.000 2.524 260 Y HA 0.595 5.145 4.550 -0.000 0.000 0.344 260 Y C 0.202 176.213 175.900 0.185 0.000 1.012 260 Y CA -1.093 57.065 58.100 0.097 0.000 1.068 260 Y CB 2.210 40.654 38.460 -0.027 0.000 1.249 260 Y HN 0.361 nan 8.280 nan 0.000 0.468 261 V N -1.106 118.970 119.914 0.270 0.000 3.087 261 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 261 V C -3.211 172.832 176.094 -0.085 0.000 1.187 261 V CA -3.042 59.291 62.300 0.056 0.000 0.999 261 V CB 2.140 33.860 31.823 -0.172 0.000 1.049 261 V HN 0.443 nan 8.190 nan 0.000 0.431 262 P HA 0.235 nan 4.420 nan 0.000 0.271 262 P C 1.234 178.377 177.300 -0.261 0.000 1.233 262 P CA 0.545 63.519 63.100 -0.210 0.000 0.789 262 P CB 0.518 32.066 31.700 -0.254 0.000 0.951 263 T N -1.716 112.744 114.554 -0.156 0.000 2.897 263 T HA -0.226 4.124 4.350 -0.000 0.000 0.271 263 T C 1.250 175.671 174.700 -0.464 0.000 1.084 263 T CA 1.329 63.337 62.100 -0.154 0.000 1.123 263 T CB -0.814 68.081 68.868 0.045 0.000 0.865 263 T HN 0.349 nan 8.240 nan 0.000 0.496 264 Q N 1.180 120.552 119.800 -0.713 0.000 2.297 264 Q HA 0.207 4.547 4.340 -0.000 0.000 0.204 264 Q C 0.924 176.670 176.000 -0.424 0.000 0.962 264 Q CA 0.217 55.441 55.803 -0.965 0.000 0.879 264 Q CB -0.727 27.665 28.738 -0.576 0.000 0.947 264 Q HN 0.437 nan 8.270 nan 0.000 0.462 265 V N 2.138 121.744 119.914 -0.512 0.000 2.740 265 V HA -0.045 4.075 4.120 -0.000 0.000 0.303 265 V C 0.310 176.109 176.094 -0.492 0.000 1.054 265 V CA 0.016 61.967 62.300 -0.580 0.000 1.106 265 V CB 0.885 32.194 31.823 -0.856 0.000 0.957 265 V HN 0.293 nan 8.190 nan 0.000 0.486 266 Q N 2.641 122.128 119.800 -0.521 0.000 2.278 266 Q HA 0.492 4.832 4.340 -0.000 0.000 0.257 266 Q C -1.007 174.723 176.000 -0.451 0.000 0.928 266 Q CA -0.523 54.940 55.803 -0.567 0.000 0.932 266 Q CB 2.000 30.459 28.738 -0.465 0.000 1.221 266 Q HN 0.598 nan 8.270 nan 0.000 0.434 267 V N 3.749 123.432 119.914 -0.384 0.000 2.427 267 V HA 0.117 4.236 4.120 -0.000 0.000 0.286 267 V C -0.636 175.292 176.094 -0.277 0.000 1.034 267 V CA -0.521 61.501 62.300 -0.464 0.000 0.893 267 V CB 0.257 31.918 31.823 -0.270 0.000 0.982 267 V HN 0.773 nan 8.190 nan 0.000 0.452 268 Y N 3.843 123.957 120.300 -0.311 0.000 3.078 268 Y HA -0.152 4.397 4.550 -0.000 0.000 0.202 268 Y C -1.689 174.123 175.900 -0.147 0.000 1.322 268 Y CA -0.214 57.707 58.100 -0.298 0.000 1.118 268 Y CB -2.081 36.117 38.460 -0.437 0.000 1.343 268 Y HN 0.546 nan 8.280 nan 0.000 0.499 269 P HA 0.225 nan 4.420 nan 0.000 0.270 269 P C 1.253 178.602 177.300 0.082 0.000 1.223 269 P CA 1.346 64.448 63.100 0.004 0.000 0.785 269 P CB 1.142 32.817 31.700 -0.042 0.000 0.923 270 G N 0.429 109.269 108.800 0.066 0.000 2.184 270 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 270 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 270 G C 0.140 175.101 174.900 0.102 0.000 0.975 270 G CA 0.498 45.649 45.100 0.085 0.000 0.642 270 G HN 0.716 nan 8.290 nan 0.000 0.536 271 T N 0.282 114.899 114.554 0.104 0.000 2.771 271 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 271 T C 0.598 175.343 174.700 0.075 0.000 0.982 271 T CA 0.110 62.268 62.100 0.098 0.000 0.978 271 T CB 1.851 70.764 68.868 0.075 0.000 0.930 271 T HN 0.309 nan 8.240 nan 0.000 0.447 272 E N 1.917 122.158 120.200 0.069 0.000 2.586 272 E HA 0.034 4.384 4.350 -0.000 0.000 0.225 272 E C 0.822 177.457 176.600 0.057 0.000 1.064 272 E CA -0.007 56.431 56.400 0.064 0.000 1.695 272 E CB 0.228 29.964 29.700 0.061 0.000 2.917 272 E HN 0.501 nan 8.360 nan 0.000 1.096 273 N N 0.728 119.461 118.700 0.055 0.000 2.336 273 N HA 0.194 4.934 4.740 -0.000 0.000 0.189 273 N C 0.174 175.713 175.510 0.049 0.000 1.113 273 N CA 0.021 53.099 53.050 0.048 0.000 0.858 273 N CB 1.106 39.619 38.487 0.042 0.000 0.970 273 N HN -0.053 nan 8.380 nan 0.000 0.471 274 L N 0.039 121.296 121.223 0.057 0.000 2.360 274 L HA 0.293 4.633 4.340 -0.000 0.000 0.271 274 L C 1.293 178.194 176.870 0.052 0.000 1.057 274 L CA -0.087 54.789 54.840 0.061 0.000 0.803 274 L CB 1.721 43.836 42.059 0.093 0.000 1.207 274 L HN 0.107 nan 8.230 nan 0.000 0.445 275 T N -3.471 111.112 114.554 0.049 0.000 3.250 275 T HA 0.169 4.519 4.350 -0.000 0.000 0.265 275 T C 0.385 175.109 174.700 0.040 0.000 0.973 275 T CA -0.410 61.715 62.100 0.043 0.000 1.040 275 T CB 0.241 69.135 68.868 0.045 0.000 1.167 275 T HN 0.237 nan 8.240 nan 0.000 0.471 276 E N 1.368 121.592 120.200 0.040 0.000 2.180 276 E HA 0.282 4.632 4.350 -0.000 0.000 0.283 276 E C -0.874 175.764 176.600 0.064 0.000 1.061 276 E CA -0.228 56.189 56.400 0.029 0.000 0.861 276 E CB 1.218 30.923 29.700 0.008 0.000 1.056 276 E HN 0.522 nan 8.360 nan 0.000 0.407 277 Y N 2.230 122.464 120.300 -0.110 0.000 2.442 277 Y HA 0.263 4.812 4.550 -0.000 0.000 0.250 277 Y C 0.673 176.530 175.900 -0.072 0.000 1.113 277 Y CA 0.980 59.016 58.100 -0.107 0.000 1.273 277 Y CB 0.838 39.174 38.460 -0.207 0.000 1.138 277 Y HN 0.688 nan 8.280 nan 0.000 0.522 278 G N 0.423 109.184 108.800 -0.065 0.000 2.587 278 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 278 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 278 G C -0.482 174.375 174.900 -0.072 0.000 1.236 278 G CA -0.514 44.521 45.100 -0.109 0.000 0.820 278 G HN 0.148 nan 8.290 nan 0.000 0.645 279 D N -0.995 119.351 120.400 -0.089 0.000 3.012 279 D HA -0.119 4.521 4.640 -0.000 0.000 0.222 279 D C 1.827 178.019 176.300 -0.180 0.000 1.167 279 D CA 3.463 57.400 54.000 -0.105 0.000 0.854 279 D CB -1.314 39.464 40.800 -0.037 0.000 1.107 279 D HN 2.504 nan 8.370 nan 0.000 0.421 280 G N -0.581 108.119 108.800 -0.166 0.000 2.199 280 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 280 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 280 G C 0.416 175.105 174.900 -0.351 0.000 0.982 280 G CA 0.212 45.190 45.100 -0.204 0.000 0.632 280 G HN 0.517 nan 8.290 nan 0.000 0.529 281 I N 1.509 121.848 120.570 -0.384 0.000 2.471 281 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 281 I C 0.105 176.044 176.117 -0.297 0.000 1.079 281 I CA -0.383 60.551 61.300 -0.609 0.000 1.398 281 I CB 1.039 38.842 38.000 -0.329 0.000 1.403 281 I HN 0.143 nan 8.210 nan 0.000 0.530 282 N N 7.186 125.763 118.700 -0.205 0.000 2.491 282 N HA 0.159 4.899 4.740 -0.000 0.000 0.274 282 N C 0.173 175.775 175.510 0.153 0.000 1.023 282 N CA -0.532 52.542 53.050 0.039 0.000 0.902 282 N CB 1.672 40.228 38.487 0.116 0.000 1.267 282 N HN 0.398 nan 8.380 nan 0.000 0.503 283 L N 2.605 123.846 121.223 0.031 0.000 2.551 283 L HA 0.015 4.355 4.340 -0.000 0.000 0.228 283 L C 2.096 179.057 176.870 0.151 0.000 1.153 283 L CA 0.805 55.687 54.840 0.071 0.000 0.851 283 L CB -1.271 40.741 42.059 -0.078 0.000 0.959 283 L HN 0.725 nan 8.230 nan 0.000 0.451 284 E N 1.243 121.516 120.200 0.122 0.000 2.068 284 E HA -0.271 4.079 4.350 -0.000 0.000 0.207 284 E C 1.124 177.784 176.600 0.101 0.000 1.032 284 E CA 1.920 58.380 56.400 0.099 0.000 0.839 284 E CB 0.141 29.891 29.700 0.084 0.000 0.758 284 E HN 0.424 nan 8.360 nan 0.000 0.457 285 K N -0.540 119.925 120.400 0.109 0.000 2.437 285 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 285 K C -0.346 176.286 176.600 0.053 0.000 1.026 285 K CA -0.379 55.944 56.287 0.060 0.000 1.153 285 K CB 0.284 32.798 32.500 0.023 0.000 0.863 285 K HN 0.176 nan 8.250 nan 0.000 0.502 286 Y N 0.692 121.016 120.300 0.040 0.000 2.307 286 Y HA 0.458 5.008 4.550 -0.000 0.000 0.324 286 Y C 0.214 176.155 175.900 0.068 0.000 1.238 286 Y CA -0.145 57.990 58.100 0.058 0.000 1.280 286 Y CB 1.336 39.871 38.460 0.125 0.000 1.248 286 Y HN 0.051 nan 8.280 nan 0.000 0.508 287 G N 2.487 110.458 108.800 -1.381 0.000 2.733 287 G HA2 0.568 4.528 3.960 -0.000 0.000 0.297 287 G HA3 0.568 4.528 3.960 -0.000 0.000 0.297 287 G C -1.897 172.447 174.900 -0.927 0.000 1.452 287 G CA -0.460 44.125 45.100 -0.858 0.000 0.940 287 G HN 0.901 nan 8.290 nan 0.000 0.547 288 A N 0.314 122.914 122.820 -0.365 0.000 2.304 288 A HA 0.764 5.084 4.320 -0.000 0.000 0.271 288 A C -0.038 177.455 177.584 -0.152 0.000 1.091 288 A CA -0.411 51.573 52.037 -0.089 0.000 0.812 288 A CB 1.145 20.217 19.000 0.120 0.000 1.056 288 A HN 1.289 nan 8.150 nan 0.000 0.489 289 V N 2.580 122.398 119.914 -0.160 0.000 2.417 289 V HA 0.235 4.355 4.120 -0.000 0.000 0.291 289 V C 0.100 176.132 176.094 -0.103 0.000 1.024 289 V CA -0.471 61.669 62.300 -0.267 0.000 0.861 289 V CB 1.443 32.914 31.823 -0.587 0.000 0.985 289 V HN 0.772 nan 8.190 nan 0.000 0.436 290 L N 5.665 126.865 121.223 -0.039 0.000 2.363 290 L HA 0.175 4.515 4.340 -0.000 0.000 0.286 290 L C 1.603 178.516 176.870 0.073 0.000 1.106 290 L CA 0.099 54.962 54.840 0.037 0.000 0.859 290 L CB 1.330 43.423 42.059 0.056 0.000 1.223 290 L HN 0.997 nan 8.230 nan 0.000 0.446 291 T N -1.095 113.515 114.554 0.093 0.000 3.067 291 T HA 0.078 4.427 4.350 -0.000 0.000 0.257 291 T C 0.621 175.381 174.700 0.101 0.000 1.105 291 T CA 0.428 62.606 62.100 0.130 0.000 1.104 291 T CB 0.084 69.061 68.868 0.181 0.000 0.925 291 T HN 0.606 nan 8.240 nan 0.000 0.498 292 S N -1.482 114.263 115.700 0.075 0.000 2.595 292 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 292 S C 0.401 175.029 174.600 0.046 0.000 1.145 292 S CA -0.336 57.895 58.200 0.052 0.000 0.825 292 S CB 1.138 64.352 63.200 0.024 0.000 1.107 292 S HN 1.385 nan 8.310 nan 0.000 0.461 293 G N 0.198 109.020 108.800 0.037 0.000 2.547 293 G HA2 0.075 4.035 3.960 -0.000 0.000 0.271 293 G HA3 0.075 4.035 3.960 -0.000 0.000 0.271 293 G C -0.167 174.757 174.900 0.041 0.000 1.209 293 G CA 0.410 45.532 45.100 0.035 0.000 0.959 293 G HN 2.080 nan 8.290 nan 0.000 0.563 294 V N -0.024 119.916 119.914 0.044 0.000 3.114 294 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 294 V C -1.463 174.666 176.094 0.059 0.000 1.168 294 V CA 0.261 62.587 62.300 0.042 0.000 1.015 294 V CB 2.135 33.972 31.823 0.024 0.000 1.050 294 V HN 1.209 nan 8.190 nan 0.000 0.433 295 D N 2.491 122.925 120.400 0.056 0.000 2.473 295 D HA 0.360 5.000 4.640 -0.000 0.000 0.226 295 D C 0.572 176.894 176.300 0.037 0.000 1.089 295 D CA -0.127 53.925 54.000 0.086 0.000 0.883 295 D CB 1.245 42.092 40.800 0.079 0.000 1.029 295 D HN 0.655 nan 8.370 nan 0.000 0.517 296 E N 2.090 122.287 120.200 -0.005 0.000 2.476 296 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 296 E C 0.221 176.557 176.600 -0.441 0.000 1.064 296 E CA 0.334 56.589 56.400 -0.240 0.000 0.866 296 E CB 0.235 29.705 29.700 -0.383 0.000 0.952 296 E HN 0.582 nan 8.360 nan 0.000 0.492 297 Y N -0.446 119.743 120.300 -0.185 0.000 2.609 297 Y HA 0.270 4.820 4.550 -0.000 0.000 0.281 297 Y C 1.905 177.639 175.900 -0.276 0.000 1.132 297 Y CA 0.148 58.039 58.100 -0.349 0.000 1.264 297 Y CB 0.116 38.108 38.460 -0.780 0.000 1.325 297 Y HN 0.064 nan 8.280 nan 0.000 0.514 298 G N 1.482 110.288 108.800 0.009 0.000 2.321 298 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.287 298 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.287 298 G C 0.342 175.323 174.900 0.136 0.000 1.018 298 G CA 1.046 46.183 45.100 0.061 0.000 0.855 298 G HN 0.821 nan 8.290 nan 0.000 0.507 299 H N -2.238 116.893 119.070 0.101 0.000 2.505 299 H HA 0.426 4.982 4.556 -0.000 0.000 0.286 299 H C 0.384 175.743 175.328 0.051 0.000 1.072 299 H CA -0.491 55.600 56.048 0.072 0.000 1.141 299 H CB 0.492 30.297 29.762 0.071 0.000 1.550 299 H HN 0.250 nan 8.280 nan 0.000 0.547 300 N N 1.371 120.235 118.700 0.274 0.000 2.312 300 N HA 0.278 5.018 4.740 -0.000 0.000 0.296 300 N C -0.588 175.015 175.510 0.156 0.000 1.193 300 N CA -0.873 52.276 53.050 0.165 0.000 0.773 300 N CB 2.326 40.902 38.487 0.148 0.000 1.435 300 N HN 0.229 nan 8.380 nan 0.000 0.484 301 R N 0.805 121.415 120.500 0.183 0.000 2.491 301 R HA 0.399 4.739 4.340 -0.000 0.000 0.283 301 R C -0.176 176.167 176.300 0.070 0.000 1.072 301 R CA 0.233 56.422 56.100 0.148 0.000 1.048 301 R CB 0.528 30.969 30.300 0.236 0.000 0.983 301 R HN 0.472 nan 8.270 nan 0.000 0.450 302 I N 1.319 121.901 120.570 0.020 0.000 2.608 302 I HA 0.379 4.549 4.170 -0.000 0.000 0.295 302 I C -0.460 175.624 176.117 -0.055 0.000 1.049 302 I CA -0.918 60.367 61.300 -0.024 0.000 1.063 302 I CB 2.231 40.245 38.000 0.023 0.000 1.248 302 I HN 0.584 nan 8.210 nan 0.000 0.424 303 A N 5.275 128.033 122.820 -0.104 0.000 2.273 303 A HA 0.540 4.860 4.320 -0.000 0.000 0.315 303 A C 0.415 178.032 177.584 0.056 0.000 1.256 303 A CA -0.458 51.545 52.037 -0.056 0.000 0.851 303 A CB 1.108 20.015 19.000 -0.156 0.000 1.172 303 A HN 0.738 nan 8.150 nan 0.000 0.508 304 R N 1.288 121.887 120.500 0.165 0.000 2.254 304 R HA 0.155 4.495 4.340 -0.000 0.000 0.193 304 R C -0.540 175.998 176.300 0.397 0.000 0.929 304 R CA 1.132 57.389 56.100 0.261 0.000 1.038 304 R CB 0.378 30.763 30.300 0.142 0.000 1.009 304 R HN 0.673 nan 8.270 nan 0.000 0.512 305 T N 0.539 115.284 114.554 0.318 0.000 2.921 305 T HA 0.235 4.585 4.350 -0.000 0.000 0.297 305 T C -0.330 174.515 174.700 0.241 0.000 1.013 305 T CA -0.607 61.614 62.100 0.202 0.000 0.990 305 T CB 2.175 71.093 68.868 0.082 0.000 1.023 305 T HN 0.168 nan 8.240 nan 0.000 0.447 306 S N 2.451 118.258 115.700 0.178 0.000 2.617 306 S HA 0.112 4.581 4.470 -0.000 0.000 0.259 306 S C 1.133 175.780 174.600 0.079 0.000 1.301 306 S CA -0.452 57.859 58.200 0.184 0.000 0.984 306 S CB 0.532 63.794 63.200 0.105 0.000 0.954 306 S HN 0.564 nan 8.310 nan 0.000 0.572 307 Q N 0.032 119.858 119.800 0.043 0.000 2.437 307 Q HA 0.065 4.405 4.340 -0.000 0.000 0.210 307 Q C 1.538 177.548 176.000 0.017 0.000 0.972 307 Q CA 0.969 56.782 55.803 0.018 0.000 0.903 307 Q CB -0.321 28.414 28.738 -0.005 0.000 0.967 307 Q HN 0.712 nan 8.270 nan 0.000 0.486 308 R N -1.166 119.350 120.500 0.026 0.000 2.432 308 R HA 0.168 4.508 4.340 -0.000 0.000 0.260 308 R C 0.487 176.800 176.300 0.023 0.000 0.935 308 R CA 0.522 56.636 56.100 0.023 0.000 1.080 308 R CB 0.565 30.881 30.300 0.027 0.000 1.155 308 R HN 0.312 nan 8.270 nan 0.000 0.531 309 G N 0.214 109.025 108.800 0.019 0.000 2.175 309 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.244 309 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.244 309 G C -0.363 174.514 174.900 -0.039 0.000 0.982 309 G CA 0.006 45.101 45.100 -0.007 0.000 0.641 309 G HN 0.390 nan 8.290 nan 0.000 0.527 310 Y N 2.801 122.999 120.300 -0.170 0.000 2.537 310 Y HA 0.486 5.036 4.550 -0.000 0.000 0.339 310 Y C 0.450 176.070 175.900 -0.466 0.000 1.066 310 Y CA -0.545 57.380 58.100 -0.292 0.000 1.357 310 Y CB 0.554 38.812 38.460 -0.337 0.000 1.175 310 Y HN 0.156 nan 8.280 nan 0.000 0.525 311 E N 6.518 126.400 120.200 -0.531 0.000 2.259 311 E HA 0.058 4.408 4.350 -0.000 0.000 0.281 311 E C -1.246 175.163 176.600 -0.318 0.000 1.037 311 E CA -0.133 56.065 56.400 -0.336 0.000 0.854 311 E CB 0.321 29.880 29.700 -0.234 0.000 1.051 311 E HN 0.501 nan 8.360 nan 0.000 0.409 312 F N 2.375 122.409 119.950 0.140 0.000 2.368 312 F HA 0.141 4.668 4.527 -0.000 0.000 0.362 312 F C 0.312 176.170 175.800 0.097 0.000 1.137 312 F CA -0.623 57.488 58.000 0.185 0.000 1.161 312 F CB 0.646 39.752 39.000 0.176 0.000 1.265 312 F HN 0.010 nan 8.300 nan 0.000 0.530 313 V N 6.088 126.125 119.914 0.205 0.000 2.333 313 V HA 0.278 4.398 4.120 -0.000 0.000 0.274 313 V C -1.792 174.388 176.094 0.142 0.000 1.028 313 V CA -1.973 60.403 62.300 0.128 0.000 0.851 313 V CB 0.795 32.650 31.823 0.053 0.000 1.000 313 V HN 0.473 nan 8.190 nan 0.000 0.456 314 P HA 0.028 nan 4.420 nan 0.000 0.264 314 P C -0.290 177.058 177.300 0.080 0.000 1.183 314 P CA -0.071 63.094 63.100 0.107 0.000 0.763 314 P CB 1.042 32.793 31.700 0.084 0.000 0.807 315 R N 2.505 123.049 120.500 0.074 0.000 2.528 315 R HA 0.170 4.510 4.340 -0.000 0.000 0.271 315 R C -0.127 176.193 176.300 0.033 0.000 1.056 315 R CA -0.510 55.621 56.100 0.051 0.000 1.117 315 R CB 0.603 30.933 30.300 0.050 0.000 1.085 315 R HN 0.376 nan 8.270 nan 0.000 0.530 316 Q N 3.992 123.804 119.800 0.020 0.000 2.560 316 Q HA 0.251 4.590 4.340 -0.000 0.000 0.238 316 Q C -0.470 175.529 176.000 -0.002 0.000 1.079 316 Q CA -0.349 55.460 55.803 0.010 0.000 0.866 316 Q CB 0.838 29.580 28.738 0.008 0.000 1.153 316 Q HN 0.584 nan 8.270 nan 0.000 0.530 317 I N 3.651 124.217 120.570 -0.007 0.000 2.943 317 I HA -0.121 4.049 4.170 -0.000 0.000 0.296 317 I C -1.749 174.352 176.117 -0.027 0.000 1.220 317 I CA -0.857 60.430 61.300 -0.022 0.000 1.409 317 I CB -0.201 37.780 38.000 -0.031 0.000 1.374 317 I HN 0.104 nan 8.210 nan 0.000 0.545 318 P HA -0.044 nan 4.420 nan 0.000 0.263 318 P C -0.161 177.116 177.300 -0.037 0.000 1.175 318 P CA 0.386 63.460 63.100 -0.044 0.000 0.761 318 P CB 0.644 32.302 31.700 -0.069 0.000 0.794 319 S N 0.000 115.683 115.700 -0.028 0.000 2.498 319 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 319 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 319 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517