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 2zld_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGXGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.707 177.584 0.205 0.000 1.274 1 A CA 0.000 52.171 52.037 0.223 0.000 0.836 1 A CB 0.000 19.237 19.000 0.394 0.000 0.831 2 E N 1.868 122.161 120.200 0.156 0.000 2.220 2 E HA 0.361 4.782 4.350 0.117 0.000 0.272 2 E C 0.672 177.365 176.600 0.155 0.000 1.099 2 E CA 0.247 56.735 56.400 0.146 0.000 0.907 2 E CB 0.098 29.861 29.700 0.104 0.000 1.022 2 E HN 0.676 nan 8.360 nan 0.000 0.428 3 I N 2.187 122.868 120.570 0.185 0.000 4.154 3 I HA 0.357 4.597 4.170 0.117 0.000 0.334 3 I C -0.710 175.548 176.117 0.234 0.000 1.371 3 I CA -0.577 60.835 61.300 0.186 0.000 1.110 3 I CB 0.445 38.561 38.000 0.193 0.000 1.085 3 I HN 0.346 nan 8.210 nan 0.000 0.398 4 Y N 1.617 121.956 120.300 0.065 0.000 2.390 4 Y HA 0.538 5.123 4.550 0.058 0.000 0.324 4 Y C -1.647 174.283 175.900 0.049 0.000 1.151 4 Y CA -1.035 57.094 58.100 0.048 0.000 1.053 4 Y CB 1.423 39.905 38.460 0.037 0.000 1.277 4 Y HN 0.072 nan 8.280 nan 0.000 0.432 5 N N 5.374 123.827 118.700 -0.412 0.000 2.751 5 N HA 0.246 5.056 4.740 0.117 0.000 0.234 5 N C -1.970 173.297 175.510 -0.405 0.000 1.403 5 N CA -0.304 52.581 53.050 -0.275 0.000 0.747 5 N CB 0.543 38.973 38.487 -0.095 0.000 1.326 5 N HN 0.517 nan 8.380 nan 0.000 0.532 6 K N 0.765 120.813 120.400 -0.586 0.000 2.469 6 K HA 0.319 4.709 4.320 0.117 0.000 0.254 6 K C -0.866 175.674 176.600 -0.100 0.000 0.939 6 K CA -0.433 55.637 56.287 -0.362 0.000 0.812 6 K CB 1.496 33.705 32.500 -0.485 0.000 1.301 6 K HN 0.288 nan 8.250 nan 0.000 0.433 7 D N 1.241 121.620 120.400 -0.034 0.000 2.735 7 D HA -0.177 4.533 4.640 0.117 0.000 0.235 7 D C 0.553 176.885 176.300 0.054 0.000 1.175 7 D CA 1.618 55.633 54.000 0.026 0.000 0.683 7 D CB -1.026 39.806 40.800 0.054 0.000 1.008 7 D HN 0.998 nan 8.370 nan 0.000 0.416 8 G N 0.611 109.436 108.800 0.041 0.000 2.305 8 G HA2 -0.345 3.685 3.960 0.117 0.000 0.287 8 G HA3 -0.345 3.685 3.960 0.117 0.000 0.287 8 G C 0.051 175.007 174.900 0.092 0.000 1.036 8 G CA 0.599 45.736 45.100 0.061 0.000 0.887 8 G HN 0.704 nan 8.290 nan 0.000 0.505 9 N N -0.373 118.395 118.700 0.113 0.000 2.542 9 N HA 0.459 5.269 4.740 0.117 0.000 0.288 9 N C -0.581 175.058 175.510 0.215 0.000 1.115 9 N CA -0.691 52.465 53.050 0.177 0.000 0.924 9 N CB 0.956 39.580 38.487 0.228 0.000 1.526 9 N HN 0.546 nan 8.380 nan 0.000 0.515 10 K N 1.392 121.904 120.400 0.188 0.000 2.221 10 K HA 0.738 5.128 4.320 0.117 0.000 0.258 10 K C -1.231 175.506 176.600 0.230 0.000 0.944 10 K CA -0.775 55.632 56.287 0.200 0.000 0.823 10 K CB 1.767 34.339 32.500 0.120 0.000 1.113 10 K HN 0.092 nan 8.250 nan 0.000 0.431 11 V N 1.887 121.964 119.914 0.272 0.000 2.628 11 V HA 0.301 4.492 4.120 0.117 0.000 0.306 11 V C -0.823 175.401 176.094 0.217 0.000 1.045 11 V CA -0.708 61.724 62.300 0.220 0.000 0.905 11 V CB 1.701 33.611 31.823 0.146 0.000 0.997 11 V HN 0.943 nan 8.190 nan 0.000 0.436 12 D N 3.642 124.180 120.400 0.230 0.000 2.469 12 D HA 0.308 5.018 4.640 0.117 0.000 0.251 12 D C -1.225 175.239 176.300 0.274 0.000 1.173 12 D CA -0.414 53.727 54.000 0.235 0.000 0.882 12 D CB 1.981 42.909 40.800 0.214 0.000 1.129 12 D HN 0.426 nan 8.370 nan 0.000 0.549 13 L N 6.280 127.644 121.223 0.236 0.000 2.260 13 L HA 0.331 4.741 4.340 0.117 0.000 0.289 13 L C -1.226 175.692 176.870 0.079 0.000 1.057 13 L CA -0.220 54.734 54.840 0.189 0.000 0.811 13 L CB 0.201 42.404 42.059 0.240 0.000 1.184 13 L HN 0.272 nan 8.230 nan 0.000 0.429 14 Y N 3.160 123.351 120.300 -0.182 0.000 2.602 14 Y HA 1.022 5.640 4.550 0.114 0.000 0.342 14 Y C -0.105 175.373 175.900 -0.703 0.000 1.029 14 Y CA -0.834 56.847 58.100 -0.698 0.000 1.080 14 Y CB 1.561 39.789 38.460 -0.386 0.000 1.284 14 Y HN 0.734 nan 8.280 nan 0.000 0.485 15 G N 0.926 109.257 108.800 -0.782 0.000 2.451 15 G HA2 0.544 4.575 3.960 0.117 0.000 0.292 15 G HA3 0.544 4.575 3.960 0.117 0.000 0.292 15 G C -2.359 172.582 174.900 0.068 0.000 1.427 15 G CA -1.278 43.740 45.100 -0.138 0.000 0.792 15 G HN 0.996 nan 8.290 nan 0.000 0.498 16 K N -1.298 119.227 120.400 0.208 0.000 2.523 16 K HA 0.793 5.183 4.320 0.117 0.000 0.257 16 K C -0.934 175.768 176.600 0.169 0.000 0.932 16 K CA -0.902 55.509 56.287 0.207 0.000 0.812 16 K CB 2.482 35.044 32.500 0.104 0.000 1.326 16 K HN 1.230 nan 8.250 nan 0.000 0.433 17 A N 2.262 125.188 122.820 0.178 0.000 2.258 17 A HA 0.556 4.946 4.320 0.117 0.000 0.316 17 A C -0.832 176.732 177.584 -0.034 0.000 1.279 17 A CA -0.758 51.319 52.037 0.065 0.000 0.876 17 A CB 0.922 19.989 19.000 0.112 0.000 1.170 17 A HN 0.417 nan 8.150 nan 0.000 0.520 18 V N 2.980 122.748 119.914 -0.243 0.000 2.326 18 V HA 0.525 4.716 4.120 0.117 0.000 0.281 18 V C 0.867 176.841 176.094 -0.200 0.000 1.015 18 V CA -0.315 61.812 62.300 -0.289 0.000 0.823 18 V CB 1.434 32.862 31.823 -0.657 0.000 1.009 18 V HN 1.060 nan 8.190 nan 0.000 0.436 19 G N 4.595 113.344 108.800 -0.086 0.000 2.349 19 G HA2 0.540 4.571 3.960 0.117 0.000 0.281 19 G HA3 0.540 4.571 3.960 0.117 0.000 0.281 19 G C -1.044 173.829 174.900 -0.044 0.000 1.182 19 G CA -0.109 44.962 45.100 -0.048 0.000 0.899 19 G HN 0.598 nan 8.290 nan 0.000 0.455 20 L N 2.386 123.603 121.223 -0.010 0.000 2.528 20 L HA 0.543 4.953 4.340 0.117 0.000 0.267 20 L C -1.116 175.776 176.870 0.036 0.000 0.961 20 L CA -0.806 54.052 54.840 0.030 0.000 0.866 20 L CB 1.968 44.080 42.059 0.088 0.000 1.248 20 L HN 0.676 nan 8.230 nan 0.000 0.404 21 H N 3.225 122.282 119.070 -0.021 0.000 2.569 21 H HA 0.672 5.298 4.556 0.117 0.000 0.357 21 H C -1.561 173.784 175.328 0.028 0.000 1.153 21 H CA -0.319 55.647 56.048 -0.138 0.000 1.193 21 H CB 1.331 30.908 29.762 -0.309 0.000 1.602 21 H HN 0.491 nan 8.280 nan 0.000 0.523 22 Y N 3.707 123.668 120.300 -0.565 0.000 2.352 22 Y HA 0.287 4.907 4.550 0.117 0.000 0.339 22 Y C -0.958 174.723 175.900 -0.364 0.000 0.992 22 Y CA -1.256 56.695 58.100 -0.249 0.000 1.100 22 Y CB 0.593 38.990 38.460 -0.105 0.000 1.192 22 Y HN 0.513 nan 8.280 nan 0.000 0.458 23 F N 1.675 121.814 119.950 0.315 0.000 2.411 23 F HA 0.631 5.228 4.527 0.117 0.000 0.352 23 F C 0.170 176.072 175.800 0.170 0.000 1.123 23 F CA -0.301 57.844 58.000 0.242 0.000 1.044 23 F CB 1.605 40.725 39.000 0.199 0.000 1.135 23 F HN 0.229 nan 8.300 nan 0.000 0.461 24 S N 1.629 117.507 115.700 0.297 0.000 2.537 24 S HA 0.343 4.884 4.470 0.117 0.000 0.270 24 S C -1.156 173.544 174.600 0.166 0.000 1.142 24 S CA -1.373 56.949 58.200 0.203 0.000 0.870 24 S CB 1.983 65.277 63.200 0.155 0.000 1.112 24 S HN 0.574 nan 8.310 nan 0.000 0.466 25 K N 0.963 121.443 120.400 0.133 0.000 2.349 25 K HA 0.669 5.059 4.320 0.117 0.000 0.288 25 K C 0.400 177.051 176.600 0.084 0.000 1.058 25 K CA -0.267 56.083 56.287 0.104 0.000 0.953 25 K CB 0.228 32.780 32.500 0.087 0.000 0.997 25 K HN 0.896 nan 8.250 nan 0.000 0.477 29 E N 0.289 120.501 120.200 0.020 0.000 2.169 29 E HA -0.188 4.232 4.350 0.117 0.000 0.202 29 E C 0.739 177.337 176.600 -0.002 0.000 1.016 29 E CA 1.241 57.642 56.400 0.003 0.000 0.817 29 E CB -0.041 29.658 29.700 -0.001 0.000 0.736 29 E HN 0.398 nan 8.360 nan 0.000 0.462 30 N N -0.114 118.593 118.700 0.011 0.000 2.642 30 N HA 0.040 4.850 4.740 0.117 0.000 0.308 30 N C -1.311 174.221 175.510 0.038 0.000 1.914 30 N CA -0.030 53.027 53.050 0.012 0.000 0.893 30 N CB 0.676 39.165 38.487 0.002 0.000 1.322 30 N HN 0.037 nan 8.380 nan 0.000 0.490 31 S N -0.856 114.872 115.700 0.046 0.000 2.745 31 S HA 0.254 4.795 4.470 0.117 0.000 0.306 31 S C 0.789 175.434 174.600 0.075 0.000 1.137 31 S CA -0.633 57.609 58.200 0.071 0.000 0.900 31 S CB 1.186 64.435 63.200 0.081 0.000 1.176 31 S HN 0.214 nan 8.310 nan 0.000 0.520 32 Y N 1.160 121.425 120.300 -0.058 0.000 2.109 32 Y HA 0.191 4.811 4.550 0.117 0.000 0.285 32 Y C 2.097 177.946 175.900 -0.086 0.000 1.131 32 Y CA 2.294 60.323 58.100 -0.117 0.000 1.121 32 Y CB -0.945 37.355 38.460 -0.265 0.000 0.987 32 Y HN 0.781 nan 8.280 nan 0.000 0.495 33 G N -1.216 107.440 108.800 -0.239 0.000 2.762 33 G HA2 0.419 4.450 3.960 0.117 0.000 0.209 33 G HA3 0.419 4.450 3.960 0.117 0.000 0.209 33 G C 0.447 175.479 174.900 0.220 0.000 1.134 33 G CA 0.410 45.442 45.100 -0.114 0.000 0.781 33 G HN 0.943 nan 8.290 nan 0.000 0.528 34 G N -0.463 108.431 108.800 0.157 0.000 2.566 34 G HA2 -0.094 3.936 3.960 0.117 0.000 0.599 34 G HA3 -0.094 3.936 3.960 0.117 0.000 0.599 34 G C -1.131 173.885 174.900 0.194 0.000 1.292 34 G CA -0.162 45.029 45.100 0.150 0.000 0.922 34 G HN 0.638 nan 8.290 nan 0.000 0.514 35 N N 0.224 118.971 118.700 0.079 0.000 2.260 35 N HA 0.662 5.472 4.740 0.117 0.000 0.293 35 N C 0.201 175.635 175.510 -0.127 0.000 1.058 35 N CA 0.750 53.811 53.050 0.019 0.000 0.824 35 N CB 1.914 40.438 38.487 0.062 0.000 1.551 35 N HN 2.408 nan 8.380 nan 0.000 0.475 36 G N 2.050 110.627 108.800 -0.371 0.000 2.298 36 G HA2 -0.122 3.908 3.960 0.117 0.000 0.309 36 G HA3 -0.122 3.908 3.960 0.117 0.000 0.309 36 G C -1.635 172.767 174.900 -0.830 0.000 1.279 36 G CA -0.833 43.978 45.100 -0.480 0.000 1.042 36 G HN 0.631 nan 8.290 nan 0.000 0.480 37 D N 0.269 120.423 120.400 -0.410 0.000 2.351 37 D HA 0.587 5.297 4.640 0.117 0.000 0.251 37 D C 1.215 177.337 176.300 -0.296 0.000 1.137 37 D CA -0.013 53.824 54.000 -0.271 0.000 0.879 37 D CB 0.512 41.272 40.800 -0.067 0.000 1.181 37 D HN 0.289 nan 8.370 nan 0.000 0.448 38 M N 2.261 121.676 119.600 -0.307 0.000 2.603 38 M HA 0.098 4.648 4.480 0.117 0.000 0.380 38 M C -0.093 176.168 176.300 -0.065 0.000 1.158 38 M CA -0.305 54.805 55.300 -0.317 0.000 0.921 38 M CB -0.200 31.942 32.600 -0.764 0.000 1.417 38 M HN 0.229 nan 8.290 nan 0.000 0.523 39 T N 2.722 117.262 114.554 -0.024 0.000 2.933 39 T HA 0.149 4.570 4.350 0.117 0.000 0.306 39 T C -0.401 174.378 174.700 0.131 0.000 1.045 39 T CA 0.822 62.936 62.100 0.024 0.000 1.143 39 T CB -0.052 68.817 68.868 0.002 0.000 1.003 39 T HN 0.426 nan 8.240 nan 0.000 0.540 40 Y N -0.258 120.054 120.300 0.021 0.000 2.655 40 Y HA 0.773 5.393 4.550 0.117 0.000 0.336 40 Y C -0.930 175.030 175.900 0.101 0.000 1.154 40 Y CA -1.831 56.300 58.100 0.053 0.000 1.055 40 Y CB 0.930 39.404 38.460 0.023 0.000 1.295 40 Y HN 0.712 nan 8.280 nan 0.000 0.465 41 A N 2.185 125.178 122.820 0.289 0.000 2.454 41 A HA 0.926 5.316 4.320 0.117 0.000 0.302 41 A C -1.206 176.633 177.584 0.425 0.000 1.079 41 A CA -1.158 51.027 52.037 0.248 0.000 0.731 41 A CB 1.726 20.857 19.000 0.218 0.000 1.299 41 A HN 0.674 nan 8.150 nan 0.000 0.413 42 R N 0.083 120.783 120.500 0.333 0.000 2.740 42 R HA 0.761 5.172 4.340 0.117 0.000 0.282 42 R C -1.908 174.534 176.300 0.237 0.000 0.969 42 R CA -0.737 55.531 56.100 0.280 0.000 0.918 42 R CB 1.790 32.227 30.300 0.229 0.000 1.175 42 R HN 0.673 nan 8.270 nan 0.000 0.464 43 L N -0.250 121.044 121.223 0.118 0.000 2.482 43 L HA 0.788 5.199 4.340 0.117 0.000 0.263 43 L C -0.933 175.679 176.870 -0.430 0.000 0.957 43 L CA -0.032 54.808 54.840 0.001 0.000 0.836 43 L CB 2.458 44.718 42.059 0.335 0.000 1.324 43 L HN 0.781 nan 8.230 nan 0.000 0.406 44 G N 2.440 110.819 108.800 -0.702 0.000 2.576 44 G HA2 0.592 4.623 3.960 0.117 0.000 0.290 44 G HA3 0.592 4.623 3.960 0.117 0.000 0.290 44 G C -2.032 172.448 174.900 -0.699 0.000 1.442 44 G CA -0.379 44.175 45.100 -0.910 0.000 0.792 44 G HN 0.802 nan 8.290 nan 0.000 0.491 45 F N -0.874 118.940 119.950 -0.226 0.000 2.565 45 F HA 0.848 5.448 4.527 0.122 0.000 0.313 45 F C -0.512 175.367 175.800 0.131 0.000 1.091 45 F CA -1.402 56.586 58.000 -0.020 0.000 0.915 45 F CB 2.173 41.223 39.000 0.083 0.000 1.208 45 F HN 0.258 nan 8.300 nan 0.000 0.453 46 K N 2.381 123.006 120.400 0.375 0.000 2.307 46 K HA 0.635 5.025 4.320 0.117 0.000 0.263 46 K C -0.427 176.356 176.600 0.306 0.000 0.973 46 K CA -0.874 55.574 56.287 0.269 0.000 0.846 46 K CB 2.040 34.669 32.500 0.214 0.000 1.100 46 K HN 1.044 nan 8.250 nan 0.000 0.438 47 G N 2.031 111.014 108.800 0.306 0.000 2.452 47 G HA2 0.395 4.425 3.960 0.117 0.000 0.324 47 G HA3 0.395 4.425 3.960 0.117 0.000 0.324 47 G C -1.280 173.761 174.900 0.235 0.000 1.214 47 G CA -0.270 44.989 45.100 0.264 0.000 0.947 47 G HN 0.571 nan 8.290 nan 0.000 0.478 48 E N 0.540 120.862 120.200 0.203 0.000 2.287 48 E HA 0.463 4.884 4.350 0.117 0.000 0.274 48 E C -1.461 175.240 176.600 0.169 0.000 0.896 48 E CA -0.544 55.977 56.400 0.201 0.000 0.788 48 E CB 2.215 32.018 29.700 0.171 0.000 1.244 48 E HN 0.410 nan 8.360 nan 0.000 0.408 49 T N 2.922 117.574 114.554 0.164 0.000 2.841 49 T HA 0.245 4.665 4.350 0.117 0.000 0.283 49 T C -0.971 173.804 174.700 0.125 0.000 1.000 49 T CA -0.478 61.702 62.100 0.133 0.000 0.977 49 T CB 1.530 70.467 68.868 0.115 0.000 0.979 49 T HN 0.480 nan 8.240 nan 0.000 0.446 50 Q N 4.935 124.798 119.800 0.105 0.000 2.571 50 Q HA 0.346 4.757 4.340 0.117 0.000 0.222 50 Q C 0.944 176.997 176.000 0.089 0.000 1.167 50 Q CA -0.282 55.579 55.803 0.097 0.000 0.966 50 Q CB 0.119 28.906 28.738 0.081 0.000 1.274 50 Q HN 0.790 nan 8.270 nan 0.000 0.552 51 I N 2.134 122.761 120.570 0.095 0.000 2.163 51 I HA -0.265 3.975 4.170 0.117 0.000 0.243 51 I C 0.923 177.087 176.117 0.079 0.000 1.085 51 I CA 1.144 62.494 61.300 0.083 0.000 1.347 51 I CB -0.217 37.834 38.000 0.084 0.000 1.044 51 I HN 0.641 nan 8.210 nan 0.000 0.408 52 N N -2.592 116.165 118.700 0.094 0.000 3.344 52 N HA 0.084 4.895 4.740 0.117 0.000 0.296 52 N C 0.378 175.942 175.510 0.090 0.000 1.571 52 N CA -0.130 52.973 53.050 0.088 0.000 0.844 52 N CB 0.828 39.372 38.487 0.095 0.000 1.718 52 N HN -0.230 nan 8.380 nan 0.000 0.589 53 S N -1.352 114.395 115.700 0.078 0.000 2.387 53 S HA -0.124 4.417 4.470 0.117 0.000 0.230 53 S C 0.228 174.863 174.600 0.057 0.000 1.035 53 S CA 1.927 60.163 58.200 0.061 0.000 1.014 53 S CB -0.586 62.644 63.200 0.049 0.000 0.836 53 S HN 0.594 nan 8.310 nan 0.000 0.466 54 D N -0.620 119.829 120.400 0.081 0.000 2.423 54 D HA 0.254 4.964 4.640 0.117 0.000 0.212 54 D C -0.148 176.238 176.300 0.142 0.000 1.060 54 D CA -0.066 53.950 54.000 0.027 0.000 0.872 54 D CB 0.114 40.855 40.800 -0.098 0.000 1.012 54 D HN 0.289 nan 8.370 nan 0.000 0.503 55 L N 0.814 122.187 121.223 0.251 0.000 2.309 55 L HA 0.513 4.924 4.340 0.117 0.000 0.282 55 L C -0.670 176.317 176.870 0.195 0.000 1.036 55 L CA 0.168 55.189 54.840 0.301 0.000 0.806 55 L CB 1.885 44.101 42.059 0.262 0.000 1.220 55 L HN -0.259 nan 8.230 nan 0.000 0.429 56 T N 3.563 118.239 114.554 0.203 0.000 2.971 56 T HA 0.700 5.121 4.350 0.117 0.000 0.304 56 T C -0.318 174.497 174.700 0.191 0.000 1.038 56 T CA -0.432 61.782 62.100 0.190 0.000 1.007 56 T CB 1.590 70.580 68.868 0.203 0.000 1.055 56 T HN 0.861 nan 8.240 nan 0.000 0.451 57 G N 1.713 110.607 108.800 0.157 0.000 2.400 57 G HA2 0.732 4.763 3.960 0.117 0.000 0.333 57 G HA3 0.732 4.763 3.960 0.117 0.000 0.333 57 G C -1.518 173.495 174.900 0.190 0.000 1.143 57 G CA -0.702 44.450 45.100 0.087 0.000 0.914 57 G HN 0.723 nan 8.290 nan 0.000 0.480 58 Y N -1.286 119.097 120.300 0.137 0.000 2.581 58 Y HA 0.801 5.420 4.550 0.114 0.000 0.337 58 Y C -0.132 175.841 175.900 0.120 0.000 1.108 58 Y CA -1.510 56.671 58.100 0.135 0.000 1.033 58 Y CB 1.323 39.874 38.460 0.151 0.000 1.318 58 Y HN 0.909 nan 8.280 nan 0.000 0.459 59 G N 1.213 110.179 108.800 0.276 0.000 2.696 59 G HA2 0.565 4.596 3.960 0.117 0.000 0.295 59 G HA3 0.565 4.596 3.960 0.117 0.000 0.295 59 G C -2.395 172.448 174.900 -0.095 0.000 1.398 59 G CA -0.991 44.160 45.100 0.084 0.000 0.920 59 G HN 0.817 nan 8.290 nan 0.000 0.492 60 Q N -0.259 119.213 119.800 -0.547 0.000 2.309 60 Q HA 0.498 4.908 4.340 0.117 0.000 0.273 60 Q C -2.254 173.342 176.000 -0.674 0.000 1.040 60 Q CA -0.888 54.510 55.803 -0.674 0.000 0.834 60 Q CB 2.951 31.206 28.738 -0.805 0.000 1.345 60 Q HN 0.647 nan 8.270 nan 0.000 0.414 61 W N 3.259 123.955 121.300 -1.008 0.000 3.022 61 W HA 0.558 5.280 4.660 0.104 0.000 0.335 61 W C -1.788 174.423 176.519 -0.513 0.000 1.133 61 W CA -0.354 56.539 57.345 -0.752 0.000 1.219 61 W CB 1.601 30.547 29.460 -0.855 0.000 1.409 61 W HN 0.636 nan 8.180 nan 0.000 0.507 62 E N 4.927 124.401 120.200 -1.208 0.000 2.278 62 E HA 0.275 4.695 4.350 0.117 0.000 0.272 62 E C -2.244 173.675 176.600 -1.135 0.000 0.890 62 E CA -0.770 55.006 56.400 -1.040 0.000 0.770 62 E CB 1.729 31.182 29.700 -0.412 0.000 1.212 62 E HN 0.510 nan 8.360 nan 0.000 0.415 63 Y N 3.110 122.661 120.300 -1.248 0.000 2.468 63 Y HA 0.449 5.069 4.550 0.118 0.000 0.342 63 Y C -0.780 174.759 175.900 -0.602 0.000 1.021 63 Y CA -0.829 56.749 58.100 -0.871 0.000 1.079 63 Y CB 1.693 39.661 38.460 -0.820 0.000 1.226 63 Y HN 0.577 nan 8.280 nan 0.000 0.460 64 N N 3.495 121.683 118.700 -0.854 0.000 2.446 64 N HA 0.365 5.175 4.740 0.117 0.000 0.265 64 N C -2.116 173.118 175.510 -0.460 0.000 0.975 64 N CA -0.293 52.471 53.050 -0.478 0.000 0.928 64 N CB 0.402 38.633 38.487 -0.427 0.000 1.160 64 N HN 0.359 nan 8.380 nan 0.000 0.495 65 F N 1.582 121.630 119.950 0.162 0.000 2.427 65 F HA 0.384 4.980 4.527 0.114 0.000 0.346 65 F C 0.504 176.393 175.800 0.148 0.000 1.120 65 F CA -0.839 57.279 58.000 0.197 0.000 1.033 65 F CB 1.433 40.565 39.000 0.220 0.000 1.126 65 F HN 0.194 nan 8.300 nan 0.000 0.462 66 Q N 1.819 121.771 119.800 0.254 0.000 2.286 66 Q HA 0.253 4.664 4.340 0.117 0.000 0.257 66 Q C 0.905 177.007 176.000 0.170 0.000 0.941 66 Q CA 0.012 55.922 55.803 0.178 0.000 0.912 66 Q CB 1.592 30.377 28.738 0.078 0.000 1.192 66 Q HN 0.977 nan 8.270 nan 0.000 0.410 67 G N 2.086 110.971 108.800 0.143 0.000 3.337 67 G HA2 -0.074 3.957 3.960 0.117 0.000 0.246 67 G HA3 -0.074 3.957 3.960 0.117 0.000 0.246 67 G C 0.489 175.417 174.900 0.046 0.000 1.131 67 G CA -0.212 44.939 45.100 0.086 0.000 0.773 67 G HN 0.596 nan 8.290 nan 0.000 0.544 68 N N -0.117 118.603 118.700 0.035 0.000 2.235 68 N HA 0.086 4.897 4.740 0.117 0.000 0.231 68 N C -0.369 175.140 175.510 -0.002 0.000 1.177 68 N CA -0.541 52.508 53.050 -0.001 0.000 0.874 68 N CB 0.055 38.517 38.487 -0.042 0.000 1.097 68 N HN -0.033 nan 8.380 nan 0.000 0.518 69 N N 0.396 119.107 118.700 0.018 0.000 2.485 69 N HA 0.229 5.039 4.740 0.117 0.000 0.280 69 N C 0.178 175.699 175.510 0.018 0.000 1.205 69 N CA -0.351 52.709 53.050 0.017 0.000 0.959 69 N CB 1.482 39.987 38.487 0.031 0.000 1.206 69 N HN 0.307 nan 8.380 nan 0.000 0.545 70 S N -0.873 114.835 115.700 0.014 0.000 2.686 70 S HA 0.240 4.780 4.470 0.117 0.000 0.270 70 S C 0.587 175.198 174.600 0.018 0.000 1.194 70 S CA -0.362 57.846 58.200 0.013 0.000 0.990 70 S CB 0.905 64.110 63.200 0.009 0.000 1.029 70 S HN 0.515 nan 8.310 nan 0.000 0.560 71 E N -0.097 120.112 120.200 0.014 0.000 2.479 71 E HA 0.182 4.603 4.350 0.117 0.000 0.193 71 E C 1.199 177.807 176.600 0.014 0.000 1.049 71 E CA 0.103 56.512 56.400 0.015 0.000 0.870 71 E CB -0.048 29.657 29.700 0.008 0.000 0.944 71 E HN 0.727 nan 8.360 nan 0.000 0.492 72 G N 0.714 109.521 108.800 0.012 0.000 2.928 72 G HA2 0.185 4.215 3.960 0.117 0.000 0.163 72 G HA3 0.185 4.215 3.960 0.117 0.000 0.163 72 G C 1.119 176.027 174.900 0.013 0.000 1.573 72 G CA 0.290 45.396 45.100 0.011 0.000 1.084 72 G HN 0.184 nan 8.290 nan 0.000 0.569 73 A N 0.206 123.032 122.820 0.011 0.000 1.972 73 A HA -0.017 4.373 4.320 0.117 0.000 0.219 73 A C 1.755 179.347 177.584 0.014 0.000 1.169 73 A CA 2.148 54.191 52.037 0.011 0.000 0.635 73 A CB -0.444 18.560 19.000 0.007 0.000 0.810 73 A HN 0.600 nan 8.150 nan 0.000 0.446 74 D N -0.351 120.057 120.400 0.013 0.000 2.336 74 D HA 0.321 5.032 4.640 0.117 0.000 0.228 74 D C 1.246 177.559 176.300 0.023 0.000 1.120 74 D CA 0.657 54.665 54.000 0.013 0.000 0.839 74 D CB -0.008 40.795 40.800 0.006 0.000 0.932 74 D HN 0.330 nan 8.370 nan 0.000 0.509 75 A N 0.347 123.187 122.820 0.032 0.000 2.121 75 A HA -0.172 4.218 4.320 0.117 0.000 0.218 75 A C 2.056 179.683 177.584 0.071 0.000 1.154 75 A CA 1.032 53.098 52.037 0.048 0.000 0.679 75 A CB -0.120 18.909 19.000 0.048 0.000 0.795 75 A HN 0.098 nan 8.150 nan 0.000 0.458 76 Q N -0.873 118.964 119.800 0.063 0.000 2.352 76 Q HA 0.117 4.527 4.340 0.117 0.000 0.212 76 Q C 0.175 176.202 176.000 0.045 0.000 0.888 76 Q CA 0.264 56.114 55.803 0.078 0.000 0.934 76 Q CB 0.070 28.853 28.738 0.075 0.000 1.093 76 Q HN 0.456 nan 8.270 nan 0.000 0.523 77 T N 0.658 115.226 114.554 0.023 0.000 2.750 77 T HA 0.227 4.647 4.350 0.117 0.000 0.277 77 T C 1.127 175.817 174.700 -0.017 0.000 0.996 77 T CA 1.175 63.273 62.100 -0.004 0.000 1.195 77 T CB 0.020 68.882 68.868 -0.010 0.000 0.963 77 T HN 0.590 nan 8.240 nan 0.000 0.516 78 G N 3.683 112.455 108.800 -0.047 0.000 2.176 78 G HA2 -0.254 3.776 3.960 0.117 0.000 0.253 78 G HA3 -0.254 3.776 3.960 0.117 0.000 0.253 78 G C 0.104 174.931 174.900 -0.121 0.000 0.979 78 G CA -0.486 44.563 45.100 -0.085 0.000 0.641 78 G HN 0.664 nan 8.290 nan 0.000 0.530 79 N N 1.583 120.233 118.700 -0.083 0.000 2.514 79 N HA 0.575 5.386 4.740 0.117 0.000 0.277 79 N C 0.245 175.558 175.510 -0.328 0.000 1.126 79 N CA 0.510 53.468 53.050 -0.154 0.000 0.978 79 N CB 1.199 39.744 38.487 0.096 0.000 1.106 79 N HN 0.840 nan 8.380 nan 0.000 0.461 80 K N -1.101 118.811 120.400 -0.814 0.000 2.625 80 K HA 0.296 4.687 4.320 0.117 0.000 0.284 80 K C -1.395 174.495 176.600 -1.183 0.000 0.984 80 K CA -0.745 55.088 56.287 -0.757 0.000 0.865 80 K CB 0.350 32.601 32.500 -0.416 0.000 1.468 80 K HN 0.184 nan 8.250 nan 0.000 0.407 81 T N 2.092 116.297 114.554 -0.583 0.000 2.794 81 T HA 0.216 4.637 4.350 0.117 0.000 0.296 81 T C 0.989 175.477 174.700 -0.354 0.000 0.949 81 T CA -0.275 61.624 62.100 -0.335 0.000 1.101 81 T CB 0.941 69.853 68.868 0.072 0.000 0.905 81 T HN 0.486 nan 8.240 nan 0.000 0.516 82 R N 2.027 122.280 120.500 -0.411 0.000 2.074 82 R HA 0.317 4.728 4.340 0.117 0.000 0.218 82 R C 0.137 176.249 176.300 -0.312 0.000 1.137 82 R CA 0.624 56.508 56.100 -0.360 0.000 0.998 82 R CB 0.175 30.260 30.300 -0.357 0.000 0.895 82 R HN 0.450 nan 8.270 nan 0.000 0.442 83 L N -0.438 120.614 121.223 -0.285 0.000 2.381 83 L HA 0.689 5.099 4.340 0.117 0.000 0.268 83 L C -1.176 175.643 176.870 -0.086 0.000 0.997 83 L CA -1.040 53.713 54.840 -0.146 0.000 0.818 83 L CB 2.371 44.390 42.059 -0.066 0.000 1.310 83 L HN 0.016 nan 8.230 nan 0.000 0.416 84 A N 3.491 126.337 122.820 0.042 0.000 2.686 84 A HA 0.672 5.062 4.320 0.117 0.000 0.299 84 A C -1.218 176.424 177.584 0.097 0.000 1.151 84 A CA -0.334 51.740 52.037 0.062 0.000 0.851 84 A CB 0.325 19.426 19.000 0.168 0.000 1.448 84 A HN 0.591 nan 8.150 nan 0.000 0.404 85 F N -0.050 119.906 119.950 0.008 0.000 2.619 85 F HA 0.932 5.533 4.527 0.124 0.000 0.308 85 F C -0.292 175.548 175.800 0.066 0.000 1.097 85 F CA -0.973 57.031 58.000 0.007 0.000 0.953 85 F CB 1.272 40.257 39.000 -0.024 0.000 1.287 85 F HN 0.720 nan 8.300 nan 0.000 0.446 86 A N 1.334 124.297 122.820 0.239 0.000 2.374 86 A HA 1.021 5.411 4.320 0.117 0.000 0.317 86 A C -0.412 177.196 177.584 0.041 0.000 1.094 86 A CA -0.408 51.699 52.037 0.117 0.000 0.765 86 A CB 1.321 20.366 19.000 0.075 0.000 1.268 86 A HN 1.874 nan 8.150 nan 0.000 0.438 87 G N -0.379 108.216 108.800 -0.340 0.000 2.623 87 G HA2 0.582 4.613 3.960 0.117 0.000 0.290 87 G HA3 0.582 4.613 3.960 0.117 0.000 0.290 87 G C -1.766 172.633 174.900 -0.834 0.000 1.437 87 G CA -0.598 44.118 45.100 -0.640 0.000 0.798 87 G HN 0.739 nan 8.290 nan 0.000 0.488 88 L N 0.087 121.131 121.223 -0.298 0.000 2.370 88 L HA 0.717 5.128 4.340 0.117 0.000 0.266 88 L C -0.250 176.751 176.870 0.218 0.000 1.002 88 L CA -0.916 53.910 54.840 -0.024 0.000 0.818 88 L CB 2.688 44.803 42.059 0.092 0.000 1.325 88 L HN 0.479 nan 8.230 nan 0.000 0.418 89 K N 1.873 122.447 120.400 0.290 0.000 2.541 89 K HA 0.346 4.737 4.320 0.117 0.000 0.250 89 K C -2.035 174.753 176.600 0.314 0.000 0.950 89 K CA -0.622 55.858 56.287 0.322 0.000 0.805 89 K CB 1.756 34.456 32.500 0.334 0.000 1.166 89 K HN 0.446 nan 8.250 nan 0.000 0.430 90 Y N 4.308 124.695 120.300 0.146 0.000 2.342 90 Y HA 0.360 4.979 4.550 0.116 0.000 0.338 90 Y C 0.651 176.617 175.900 0.111 0.000 0.965 90 Y CA 0.306 58.479 58.100 0.122 0.000 1.159 90 Y CB 0.897 39.431 38.460 0.123 0.000 1.157 90 Y HN 0.960 nan 8.280 nan 0.000 0.486 91 A N 4.034 126.701 122.820 -0.255 0.000 5.151 91 A HA -0.391 4.000 4.320 0.117 0.000 0.371 91 A C 1.517 179.044 177.584 -0.094 0.000 1.512 91 A CA 2.613 54.504 52.037 -0.243 0.000 0.732 91 A CB -1.484 17.247 19.000 -0.448 0.000 1.538 91 A HN 0.794 nan 8.150 nan 0.000 0.429 92 D N -1.059 119.296 120.400 -0.075 0.000 2.398 92 D HA 0.292 5.002 4.640 0.117 0.000 0.210 92 D C 1.508 177.875 176.300 0.112 0.000 1.094 92 D CA 0.781 54.792 54.000 0.018 0.000 0.839 92 D CB 0.216 41.046 40.800 0.049 0.000 0.963 92 D HN 0.255 nan 8.370 nan 0.000 0.506 93 V N 0.423 120.441 119.914 0.172 0.000 3.141 93 V HA 0.121 4.311 4.120 0.117 0.000 0.265 93 V C 1.498 177.785 176.094 0.321 0.000 1.126 93 V CA 0.988 63.520 62.300 0.387 0.000 1.141 93 V CB -0.695 31.388 31.823 0.433 0.000 0.743 93 V HN 0.362 nan 8.190 nan 0.000 0.492 94 G N 0.582 109.456 108.800 0.122 0.000 2.416 94 G HA2 0.000 4.031 3.960 0.117 0.000 0.203 94 G HA3 0.000 4.031 3.960 0.117 0.000 0.203 94 G C -0.276 174.668 174.900 0.073 0.000 1.227 94 G CA -0.145 44.922 45.100 -0.054 0.000 1.041 94 G HN 1.248 nan 8.290 nan 0.000 0.546 95 S N -1.319 114.359 115.700 -0.037 0.000 2.541 95 S HA 0.757 5.297 4.470 0.117 0.000 0.271 95 S C -1.210 173.544 174.600 0.258 0.000 1.133 95 S CA -0.197 58.107 58.200 0.173 0.000 0.876 95 S CB 2.402 65.713 63.200 0.185 0.000 1.105 95 S HN 2.025 nan 8.310 nan 0.000 0.470 96 F N 2.147 122.225 119.950 0.214 0.000 2.529 96 F HA 0.722 5.319 4.527 0.118 0.000 0.320 96 F C -1.456 174.459 175.800 0.191 0.000 1.118 96 F CA -0.444 57.690 58.000 0.224 0.000 0.915 96 F CB 1.585 40.723 39.000 0.230 0.000 1.161 96 F HN 0.915 nan 8.300 nan 0.000 0.445 97 D N 3.495 123.560 120.400 -0.558 0.000 2.596 97 D HA 0.416 5.126 4.640 0.117 0.000 0.234 97 D C -2.014 173.940 176.300 -0.576 0.000 1.181 97 D CA -0.578 53.166 54.000 -0.428 0.000 0.856 97 D CB 1.981 42.810 40.800 0.047 0.000 1.498 97 D HN 0.483 nan 8.370 nan 0.000 0.446 98 Y N 0.064 120.156 120.300 -0.347 0.000 2.524 98 Y HA 0.672 5.292 4.550 0.117 0.000 0.347 98 Y C 0.120 176.034 175.900 0.023 0.000 1.005 98 Y CA 0.437 58.426 58.100 -0.185 0.000 1.025 98 Y CB 1.983 40.386 38.460 -0.095 0.000 1.275 98 Y HN 1.000 nan 8.280 nan 0.000 0.460 99 G N 3.807 112.181 108.800 -0.710 0.000 2.291 99 G HA2 0.030 4.060 3.960 0.117 0.000 0.249 99 G HA3 0.030 4.060 3.960 0.117 0.000 0.249 99 G C -1.711 172.996 174.900 -0.321 0.000 1.340 99 G CA -1.128 43.723 45.100 -0.415 0.000 1.017 99 G HN 0.741 nan 8.290 nan 0.000 0.470 100 R N 0.944 121.370 120.500 -0.124 0.000 2.267 100 R HA 0.552 4.963 4.340 0.117 0.000 0.319 100 R C -0.482 175.776 176.300 -0.070 0.000 1.067 100 R CA -0.227 55.798 56.100 -0.125 0.000 0.936 100 R CB 0.221 30.458 30.300 -0.105 0.000 1.006 100 R HN 0.600 nan 8.270 nan 0.000 0.452 101 N N 2.434 121.017 118.700 -0.195 0.000 3.106 101 N HA 0.163 4.973 4.740 0.117 0.000 0.253 101 N C -1.697 173.630 175.510 -0.305 0.000 1.506 101 N CA -0.670 52.224 53.050 -0.259 0.000 0.876 101 N CB 0.646 38.909 38.487 -0.372 0.000 1.452 101 N HN 0.278 nan 8.380 nan 0.000 0.542 102 Y N 0.701 120.882 120.300 -0.197 0.000 2.425 102 Y HA 0.309 4.929 4.550 0.116 0.000 0.331 102 Y C 1.677 177.531 175.900 -0.076 0.000 1.157 102 Y CA 0.490 58.484 58.100 -0.177 0.000 1.372 102 Y CB 0.199 38.525 38.460 -0.224 0.000 1.253 102 Y HN 0.458 nan 8.280 nan 0.000 0.536 103 G N 1.389 110.277 108.800 0.146 0.000 2.614 103 G HA2 0.221 4.251 3.960 0.117 0.000 0.239 103 G HA3 0.221 4.251 3.960 0.117 0.000 0.239 103 G C 0.911 175.966 174.900 0.259 0.000 1.240 103 G CA -0.166 45.047 45.100 0.189 0.000 0.842 103 G HN 0.720 nan 8.290 nan 0.000 0.584 104 V N 0.530 120.613 119.914 0.281 0.000 2.490 104 V HA -0.149 4.041 4.120 0.117 0.000 0.250 104 V C 2.718 178.903 176.094 0.152 0.000 1.061 104 V CA 1.489 63.899 62.300 0.183 0.000 1.064 104 V CB -0.973 30.926 31.823 0.126 0.000 0.670 104 V HN 0.419 nan 8.190 nan 0.000 0.461 105 V N -0.666 119.363 119.914 0.191 0.000 2.626 105 V HA -0.221 3.969 4.120 0.117 0.000 0.252 105 V C 2.333 178.490 176.094 0.104 0.000 1.067 105 V CA 1.983 64.358 62.300 0.125 0.000 1.081 105 V CB -1.080 30.826 31.823 0.137 0.000 0.686 105 V HN 0.628 nan 8.190 nan 0.000 0.468 106 Y N 1.425 121.757 120.300 0.053 0.000 2.384 106 Y HA -0.236 4.384 4.550 0.118 0.000 0.289 106 Y C 2.149 178.008 175.900 -0.068 0.000 1.152 106 Y CA 1.475 59.566 58.100 -0.016 0.000 1.258 106 Y CB -0.206 38.239 38.460 -0.025 0.000 0.979 106 Y HN 0.344 nan 8.280 nan 0.000 0.549 107 D N -0.171 120.240 120.400 0.018 0.000 2.149 107 D HA -0.213 4.498 4.640 0.117 0.000 0.198 107 D C 2.161 178.349 176.300 -0.186 0.000 0.990 107 D CA 1.434 55.403 54.000 -0.052 0.000 0.839 107 D CB -0.378 40.419 40.800 -0.005 0.000 0.948 107 D HN 0.489 nan 8.370 nan 0.000 0.460 108 A N 0.512 123.204 122.820 -0.214 0.000 1.832 108 A HA -0.029 4.361 4.320 0.117 0.000 0.214 108 A C 2.334 179.707 177.584 -0.352 0.000 1.242 108 A CA 0.645 52.477 52.037 -0.341 0.000 0.603 108 A CB -0.967 17.909 19.000 -0.207 0.000 0.902 108 A HN 0.187 nan 8.150 nan 0.000 0.455 109 L N 0.131 121.172 121.223 -0.303 0.000 2.197 109 L HA -0.194 4.217 4.340 0.117 0.000 0.215 109 L C 2.563 179.160 176.870 -0.456 0.000 1.095 109 L CA 0.906 55.560 54.840 -0.310 0.000 0.764 109 L CB -0.879 41.039 42.059 -0.235 0.000 0.897 109 L HN 0.535 nan 8.230 nan 0.000 0.436 110 G N -1.361 106.965 108.800 -0.791 0.000 2.501 110 G HA2 -0.276 3.755 3.960 0.117 0.000 0.220 110 G HA3 -0.276 3.755 3.960 0.117 0.000 0.220 110 G C 1.241 176.068 174.900 -0.122 0.000 1.114 110 G CA 0.214 44.873 45.100 -0.735 0.000 0.757 110 G HN 0.257 nan 8.290 nan 0.000 0.559 111 Y N 1.675 121.851 120.300 -0.207 0.000 2.224 111 Y HA -0.111 4.509 4.550 0.117 0.000 0.289 111 Y C 3.133 179.076 175.900 0.071 0.000 1.146 111 Y CA 1.497 59.584 58.100 -0.022 0.000 1.182 111 Y CB -0.418 38.021 38.460 -0.034 0.000 0.983 111 Y HN 0.316 nan 8.280 nan 0.000 0.524 112 T N -4.096 110.539 114.554 0.136 0.000 3.054 112 T HA 0.061 4.482 4.350 0.117 0.000 0.255 112 T C 0.714 175.435 174.700 0.035 0.000 1.035 112 T CA 0.186 62.346 62.100 0.100 0.000 0.941 112 T CB -0.047 68.856 68.868 0.059 0.000 1.026 112 T HN -0.036 nan 8.240 nan 0.000 0.533 113 D N 1.492 121.880 120.400 -0.018 0.000 2.934 113 D HA 0.177 4.888 4.640 0.117 0.000 0.237 113 D C 0.563 176.836 176.300 -0.045 0.000 1.158 113 D CA -0.122 53.870 54.000 -0.014 0.000 0.971 113 D CB -0.132 40.664 40.800 -0.005 0.000 1.123 113 D HN 0.295 nan 8.370 nan 0.000 0.467 114 M N 0.628 120.188 119.600 -0.067 0.000 2.416 114 M HA 0.159 4.709 4.480 0.117 0.000 0.337 114 M C 0.140 176.379 176.300 -0.102 0.000 1.074 114 M CA -0.214 54.991 55.300 -0.159 0.000 0.968 114 M CB 0.380 32.769 32.600 -0.353 0.000 1.472 114 M HN 0.031 nan 8.290 nan 0.000 0.539 115 L N 2.468 123.671 121.223 -0.032 0.000 2.417 115 L HA 0.148 4.558 4.340 0.117 0.000 0.268 115 L C -0.710 176.105 176.870 -0.092 0.000 1.158 115 L CA -1.181 53.654 54.840 -0.008 0.000 0.819 115 L CB 0.038 42.147 42.059 0.084 0.000 1.112 115 L HN -0.043 nan 8.230 nan 0.000 0.458 116 P HA -0.191 nan 4.420 nan 0.000 0.216 116 P C 0.717 177.675 177.300 -0.569 0.000 1.150 116 P CA 1.420 64.284 63.100 -0.393 0.000 0.843 116 P CB 0.550 32.039 31.700 -0.351 0.000 0.787 117 E N -1.991 117.996 120.200 -0.355 0.000 2.905 117 E HA 0.164 4.584 4.350 0.117 0.000 0.197 117 E C 1.032 177.405 176.600 -0.378 0.000 1.016 117 E CA 0.116 56.264 56.400 -0.420 0.000 1.307 117 E CB -0.406 28.958 29.700 -0.559 0.000 1.255 117 E HN -0.039 nan 8.360 nan 0.000 0.527 118 F N 0.725 120.695 119.950 0.033 0.000 2.310 118 F HA 0.602 5.201 4.527 0.119 0.000 0.209 118 F C 1.537 177.377 175.800 0.067 0.000 0.781 118 F CA 0.364 58.399 58.000 0.058 0.000 1.090 118 F CB -0.681 38.364 39.000 0.075 0.000 2.167 118 F HN 0.231 nan 8.300 nan 0.000 0.662 119 G N -1.037 107.985 108.800 0.370 0.000 2.855 119 G HA2 0.314 4.344 3.960 0.117 0.000 0.352 119 G HA3 0.314 4.344 3.960 0.117 0.000 0.352 119 G C 0.485 175.488 174.900 0.171 0.000 1.415 119 G CA -0.201 45.060 45.100 0.269 0.000 0.871 119 G HN 1.906 nan 8.290 nan 0.000 0.543 120 G N -0.953 107.908 108.800 0.101 0.000 2.356 120 G HA2 -0.130 3.901 3.960 0.117 0.000 0.296 120 G HA3 -0.130 3.901 3.960 0.117 0.000 0.296 120 G C 0.609 175.507 174.900 -0.003 0.000 1.022 120 G CA 1.290 46.418 45.100 0.046 0.000 0.961 120 G HN 1.330 nan 8.290 nan 0.000 0.510 121 D N -0.388 120.009 120.400 -0.005 0.000 2.219 121 D HA -0.018 4.693 4.640 0.117 0.000 0.205 121 D C 2.650 178.688 176.300 -0.436 0.000 0.970 121 D CA 1.833 55.766 54.000 -0.111 0.000 0.851 121 D CB -0.086 40.756 40.800 0.070 0.000 0.943 121 D HN 0.611 nan 8.370 nan 0.000 0.488 122 T N -1.969 112.437 114.554 -0.246 0.000 3.067 122 T HA 0.161 4.581 4.350 0.117 0.000 0.261 122 T C 1.464 176.096 174.700 -0.113 0.000 1.110 122 T CA 0.328 62.321 62.100 -0.177 0.000 1.113 122 T CB -0.061 68.797 68.868 -0.017 0.000 0.917 122 T HN 0.091 nan 8.240 nan 0.000 0.499 123 A N 1.380 124.150 122.820 -0.084 0.000 3.029 123 A HA 0.418 4.808 4.320 0.117 0.000 0.251 123 A C -0.481 177.135 177.584 0.054 0.000 1.749 123 A CA -0.708 51.401 52.037 0.120 0.000 1.386 123 A CB -1.546 17.654 19.000 0.333 0.000 1.043 123 A HN 0.556 nan 8.150 nan 0.000 0.638 124 Y N 1.090 121.465 120.300 0.124 0.000 2.610 124 Y HA 0.181 4.801 4.550 0.117 0.000 0.332 124 Y C 1.448 177.378 175.900 0.051 0.000 1.201 124 Y CA 0.783 58.932 58.100 0.082 0.000 1.465 124 Y CB 0.578 39.091 38.460 0.090 0.000 1.283 124 Y HN 0.557 nan 8.280 nan 0.000 0.563 125 S N 2.165 117.947 115.700 0.138 0.000 2.584 125 S HA 0.172 4.713 4.470 0.117 0.000 0.273 125 S C -0.219 174.386 174.600 0.009 0.000 1.311 125 S CA -0.741 57.469 58.200 0.017 0.000 1.034 125 S CB 0.723 63.882 63.200 -0.070 0.000 0.939 125 S HN 0.792 nan 8.310 nan 0.000 0.513 126 D N 0.520 120.881 120.400 -0.064 0.000 2.697 126 D HA -0.163 4.547 4.640 0.117 0.000 0.238 126 D C -0.676 175.574 176.300 -0.083 0.000 1.152 126 D CA 1.248 55.185 54.000 -0.104 0.000 0.666 126 D CB -1.198 39.541 40.800 -0.102 0.000 1.037 126 D HN 0.805 nan 8.370 nan 0.000 0.423 127 D N -0.816 119.558 120.400 -0.045 0.000 2.968 127 D HA 0.276 4.987 4.640 0.117 0.000 0.301 127 D C 0.727 177.127 176.300 0.167 0.000 1.226 127 D CA -0.514 53.534 54.000 0.080 0.000 0.746 127 D CB -0.031 40.911 40.800 0.237 0.000 1.278 127 D HN 0.041 nan 8.370 nan 0.000 0.544 128 F N -0.467 119.400 119.950 -0.139 0.000 2.318 128 F HA -0.423 4.175 4.527 0.118 0.000 0.488 128 F C 1.083 176.616 175.800 -0.445 0.000 1.250 128 F CA 1.623 59.410 58.000 -0.354 0.000 1.705 128 F CB -1.200 37.683 39.000 -0.195 0.000 1.037 128 F HN 0.203 nan 8.300 nan 0.000 0.224 129 F N -0.266 119.824 119.950 0.235 0.000 2.706 129 F HA 0.260 4.857 4.527 0.117 0.000 0.308 129 F C 1.636 177.522 175.800 0.144 0.000 1.095 129 F CA 0.486 58.563 58.000 0.129 0.000 1.244 129 F CB 0.002 39.039 39.000 0.061 0.000 1.063 129 F HN 0.132 nan 8.300 nan 0.000 0.582 130 V N -2.382 117.720 119.914 0.312 0.000 2.535 130 V HA 0.397 4.588 4.120 0.117 0.000 0.246 130 V C 1.177 177.471 176.094 0.334 0.000 1.045 130 V CA 1.253 63.729 62.300 0.294 0.000 1.058 130 V CB -1.017 30.971 31.823 0.275 0.000 0.689 130 V HN 0.142 nan 8.190 nan 0.000 0.461 131 G N -0.431 108.515 108.800 0.245 0.000 3.257 131 G HA2 0.521 4.551 3.960 0.117 0.000 0.205 131 G HA3 0.521 4.551 3.960 0.117 0.000 0.205 131 G C -0.787 174.133 174.900 0.034 0.000 1.234 131 G CA -1.335 43.877 45.100 0.185 0.000 0.918 131 G HN 0.277 nan 8.290 nan 0.000 0.602 132 R N -0.633 119.749 120.500 -0.195 0.000 2.543 132 R HA 0.458 4.868 4.340 0.117 0.000 0.277 132 R C -0.526 175.634 176.300 -0.234 0.000 1.074 132 R CA 0.025 55.885 56.100 -0.400 0.000 1.076 132 R CB 1.056 31.015 30.300 -0.568 0.000 0.993 132 R HN 0.423 nan 8.270 nan 0.000 0.459 133 V N -1.160 118.613 119.914 -0.236 0.000 3.087 133 V HA 0.657 4.847 4.120 0.117 0.000 0.306 133 V C 0.001 175.970 176.094 -0.209 0.000 1.187 133 V CA -1.303 60.871 62.300 -0.209 0.000 0.999 133 V CB 1.977 33.668 31.823 -0.220 0.000 1.049 133 V HN 0.833 nan 8.190 nan 0.000 0.431 134 G N 0.188 108.874 108.800 -0.190 0.000 2.338 134 G HA2 0.629 4.659 3.960 0.117 0.000 0.298 134 G HA3 0.629 4.659 3.960 0.117 0.000 0.298 134 G C 0.720 175.505 174.900 -0.190 0.000 1.140 134 G CA -0.091 44.902 45.100 -0.179 0.000 0.860 134 G HN 2.425 nan 8.290 nan 0.000 0.470 135 G N -0.095 108.536 108.800 -0.281 0.000 2.414 135 G HA2 0.143 4.174 3.960 0.117 0.000 0.256 135 G HA3 0.143 4.174 3.960 0.117 0.000 0.256 135 G C -0.101 174.681 174.900 -0.197 0.000 1.128 135 G CA -0.010 44.914 45.100 -0.293 0.000 0.944 135 G HN 1.937 nan 8.290 nan 0.000 0.500 136 V N -2.150 117.567 119.914 -0.327 0.000 2.409 136 V HA 0.930 5.120 4.120 0.117 0.000 0.291 136 V C 0.503 176.629 176.094 0.053 0.000 1.020 136 V CA -0.710 61.550 62.300 -0.068 0.000 0.848 136 V CB 1.505 33.279 31.823 -0.083 0.000 0.990 136 V HN 1.781 nan 8.190 nan 0.000 0.430 137 A N 3.578 126.620 122.820 0.370 0.000 2.320 137 A HA 0.736 5.126 4.320 0.117 0.000 0.287 137 A C 0.412 178.171 177.584 0.291 0.000 1.181 137 A CA -0.204 52.084 52.037 0.417 0.000 0.831 137 A CB 0.270 19.667 19.000 0.661 0.000 1.102 137 A HN 0.989 nan 8.150 nan 0.000 0.513 138 T N 2.963 117.548 114.554 0.051 0.000 2.930 138 T HA 0.356 4.776 4.350 0.117 0.000 0.313 138 T C -1.028 173.780 174.700 0.180 0.000 1.019 138 T CA -0.082 62.081 62.100 0.105 0.000 1.004 138 T CB 0.247 69.093 68.868 -0.037 0.000 0.987 138 T HN 0.522 nan 8.240 nan 0.000 0.456 139 Y N 3.674 124.123 120.300 0.248 0.000 2.308 139 Y HA 0.650 5.271 4.550 0.118 0.000 0.329 139 Y C 0.059 175.986 175.900 0.045 0.000 1.111 139 Y CA -0.804 57.437 58.100 0.235 0.000 1.179 139 Y CB 0.699 39.343 38.460 0.306 0.000 1.201 139 Y HN 0.485 nan 8.280 nan 0.000 0.483 140 R N 4.650 124.617 120.500 -0.890 0.000 2.621 140 R HA 0.313 4.724 4.340 0.117 0.000 0.284 140 R C -1.561 174.094 176.300 -1.076 0.000 0.998 140 R CA -1.043 54.583 56.100 -0.790 0.000 0.895 140 R CB 1.703 31.779 30.300 -0.373 0.000 1.195 140 R HN 0.681 nan 8.270 nan 0.000 0.450 141 N N 0.761 118.859 118.700 -1.003 0.000 2.346 141 N HA 0.274 5.085 4.740 0.117 0.000 0.289 141 N C -1.469 173.746 175.510 -0.492 0.000 1.027 141 N CA -0.206 52.308 53.050 -0.893 0.000 0.864 141 N CB 2.199 39.858 38.487 -1.379 0.000 1.370 141 N HN 0.419 nan 8.380 nan 0.000 0.481 142 S N 2.236 117.747 115.700 -0.315 0.000 2.462 142 S HA 0.324 4.864 4.470 0.117 0.000 0.294 142 S C 0.173 174.740 174.600 -0.055 0.000 1.144 142 S CA -0.506 57.611 58.200 -0.139 0.000 1.088 142 S CB 0.567 63.706 63.200 -0.101 0.000 1.009 142 S HN 0.667 nan 8.310 nan 0.000 0.484 143 N N 1.449 120.181 118.700 0.053 0.000 2.725 143 N HA -0.217 4.593 4.740 0.117 0.000 0.249 143 N C -0.203 175.452 175.510 0.241 0.000 1.103 143 N CA 0.655 53.790 53.050 0.141 0.000 0.707 143 N CB -1.726 36.823 38.487 0.102 0.000 1.043 143 N HN 0.796 nan 8.380 nan 0.000 0.553 144 F N 0.134 120.122 119.950 0.063 0.000 2.417 144 F HA -0.321 4.276 4.527 0.117 0.000 0.225 144 F C 0.049 175.985 175.800 0.226 0.000 1.032 144 F CA 0.852 58.938 58.000 0.142 0.000 0.919 144 F CB -1.600 37.544 39.000 0.241 0.000 1.012 144 F HN 0.225 nan 8.300 nan 0.000 0.819 145 F N 1.222 121.141 119.950 -0.052 0.000 3.100 145 F HA -0.198 4.399 4.527 0.118 0.000 0.283 145 F C 1.500 177.315 175.800 0.026 0.000 0.900 145 F CA 1.496 59.461 58.000 -0.058 0.000 1.010 145 F CB -1.549 37.350 39.000 -0.167 0.000 1.029 145 F HN 1.207 nan 8.300 nan 0.000 0.637 146 G N -0.666 108.229 108.800 0.158 0.000 2.147 146 G HA2 -0.295 3.735 3.960 0.117 0.000 0.244 146 G HA3 -0.295 3.735 3.960 0.117 0.000 0.244 146 G C 0.622 175.621 174.900 0.166 0.000 1.005 146 G CA 0.325 45.505 45.100 0.134 0.000 0.713 146 G HN 0.598 nan 8.290 nan 0.000 0.515 147 L N -1.604 119.764 121.223 0.242 0.000 2.766 147 L HA 0.349 4.760 4.340 0.117 0.000 0.241 147 L C 0.511 177.510 176.870 0.216 0.000 1.080 147 L CA 0.240 55.227 54.840 0.243 0.000 0.909 147 L CB 0.958 43.217 42.059 0.333 0.000 1.277 147 L HN 0.084 nan 8.230 nan 0.000 0.510 148 V N 0.813 120.877 119.914 0.250 0.000 2.385 148 V HA 0.230 4.420 4.120 0.117 0.000 0.277 148 V C -0.952 175.253 176.094 0.185 0.000 1.012 148 V CA -0.963 61.439 62.300 0.170 0.000 0.832 148 V CB 1.200 33.080 31.823 0.095 0.000 1.028 148 V HN 0.058 nan 8.190 nan 0.000 0.436 149 D N 3.732 124.229 120.400 0.161 0.000 2.531 149 D HA 0.272 4.982 4.640 0.117 0.000 0.239 149 D C 1.371 177.806 176.300 0.225 0.000 1.144 149 D CA 1.987 56.085 54.000 0.163 0.000 0.869 149 D CB 1.173 42.054 40.800 0.136 0.000 1.160 149 D HN 0.951 nan 8.370 nan 0.000 0.484 150 G N 1.612 110.521 108.800 0.181 0.000 2.199 150 G HA2 -0.287 3.743 3.960 0.117 0.000 0.254 150 G HA3 -0.287 3.743 3.960 0.117 0.000 0.254 150 G C 0.175 175.251 174.900 0.293 0.000 0.982 150 G CA 0.166 45.363 45.100 0.161 0.000 0.632 150 G HN 0.492 nan 8.290 nan 0.000 0.529 151 L N 1.889 123.319 121.223 0.345 0.000 2.257 151 L HA 0.718 5.128 4.340 0.117 0.000 0.290 151 L C -0.784 176.246 176.870 0.266 0.000 1.044 151 L CA -1.170 53.875 54.840 0.342 0.000 0.810 151 L CB 0.847 43.041 42.059 0.225 0.000 1.193 151 L HN 0.156 nan 8.230 nan 0.000 0.425 152 N N 5.572 124.411 118.700 0.230 0.000 2.314 152 N HA 0.549 5.360 4.740 0.117 0.000 0.294 152 N C -1.004 174.642 175.510 0.226 0.000 1.029 152 N CA -0.236 52.902 53.050 0.146 0.000 0.845 152 N CB 1.853 40.369 38.487 0.050 0.000 1.321 152 N HN 0.500 nan 8.380 nan 0.000 0.481 153 F N -0.267 119.720 119.950 0.061 0.000 2.631 153 F HA 0.975 5.574 4.527 0.119 0.000 0.328 153 F C -1.037 174.783 175.800 0.032 0.000 1.067 153 F CA -1.234 56.811 58.000 0.076 0.000 0.969 153 F CB 1.426 40.514 39.000 0.146 0.000 1.332 153 F HN 0.508 nan 8.300 nan 0.000 0.490 154 A N 1.427 124.332 122.820 0.141 0.000 2.577 154 A HA 0.678 5.069 4.320 0.117 0.000 0.297 154 A C -2.246 175.470 177.584 0.219 0.000 1.060 154 A CA -0.533 51.517 52.037 0.022 0.000 0.697 154 A CB 1.404 20.378 19.000 -0.043 0.000 1.281 154 A HN 1.613 nan 8.150 nan 0.000 0.402 155 V N 1.356 121.425 119.914 0.259 0.000 2.735 155 V HA 0.819 5.009 4.120 0.117 0.000 0.310 155 V C -0.786 175.394 176.094 0.142 0.000 1.061 155 V CA -0.298 62.120 62.300 0.198 0.000 0.913 155 V CB 1.841 33.829 31.823 0.276 0.000 1.005 155 V HN 1.071 nan 8.190 nan 0.000 0.428 156 Q N 3.873 123.658 119.800 -0.024 0.000 2.331 156 Q HA 0.524 4.934 4.340 0.117 0.000 0.272 156 Q C -2.294 173.662 176.000 -0.074 0.000 1.062 156 Q CA -0.641 55.204 55.803 0.069 0.000 0.806 156 Q CB 2.456 31.293 28.738 0.164 0.000 1.312 156 Q HN 0.804 nan 8.270 nan 0.000 0.431 157 Y N 2.750 123.212 120.300 0.270 0.000 2.345 157 Y HA 0.369 4.989 4.550 0.117 0.000 0.331 157 Y C -0.581 175.448 175.900 0.215 0.000 0.959 157 Y CA -0.839 57.415 58.100 0.256 0.000 1.204 157 Y CB 1.465 40.067 38.460 0.236 0.000 1.135 157 Y HN 0.511 nan 8.280 nan 0.000 0.477 158 L N 4.084 125.476 121.223 0.281 0.000 2.255 158 L HA 0.745 5.155 4.340 0.117 0.000 0.289 158 L C 0.407 177.352 176.870 0.125 0.000 1.046 158 L CA -0.040 54.859 54.840 0.099 0.000 0.816 158 L CB 0.471 42.428 42.059 -0.169 0.000 1.197 158 L HN 0.688 nan 8.230 nan 0.000 0.427 159 G N 4.282 113.162 108.800 0.133 0.000 2.483 159 G HA2 0.244 4.275 3.960 0.117 0.000 0.248 159 G HA3 0.244 4.275 3.960 0.117 0.000 0.248 159 G C -0.579 174.344 174.900 0.038 0.000 1.248 159 G CA -0.695 44.475 45.100 0.116 0.000 0.838 159 G HN 0.906 nan 8.290 nan 0.000 0.566 160 K N 0.874 121.296 120.400 0.037 0.000 2.469 160 K HA 0.085 4.475 4.320 0.117 0.000 0.274 160 K C -0.627 175.957 176.600 -0.026 0.000 0.983 160 K CA -0.076 56.211 56.287 -0.001 0.000 0.974 160 K CB 0.569 33.081 32.500 0.020 0.000 0.913 160 K HN 0.297 nan 8.250 nan 0.000 0.493 161 N N 3.093 121.751 118.700 -0.069 0.000 2.682 161 N HA 0.072 4.882 4.740 0.117 0.000 0.252 161 N C -1.315 174.157 175.510 -0.063 0.000 1.081 161 N CA -0.410 52.596 53.050 -0.073 0.000 0.844 161 N CB 1.484 39.899 38.487 -0.120 0.000 1.167 161 N HN 0.621 nan 8.380 nan 0.000 0.523 162 E N 2.079 122.260 120.200 -0.031 0.000 1.893 162 E HA 0.141 4.562 4.350 0.117 0.000 0.269 162 E C 0.164 176.752 176.600 -0.019 0.000 1.129 162 E CA -0.058 56.331 56.400 -0.019 0.000 0.904 162 E CB 0.958 30.656 29.700 -0.003 0.000 1.077 162 E HN 0.198 nan 8.360 nan 0.000 0.407 163 R N 1.383 121.867 120.500 -0.027 0.000 2.541 163 R HA 0.174 4.584 4.340 0.117 0.000 0.254 163 R C 0.460 176.753 176.300 -0.012 0.000 1.130 163 R CA -0.799 55.287 56.100 -0.024 0.000 1.152 163 R CB 0.599 30.875 30.300 -0.039 0.000 1.222 163 R HN 0.336 nan 8.270 nan 0.000 0.579 164 D N 0.081 120.473 120.400 -0.012 0.000 2.317 164 D HA -0.050 4.660 4.640 0.117 0.000 0.211 164 D C 0.437 176.733 176.300 -0.005 0.000 0.966 164 D CA 1.260 55.256 54.000 -0.007 0.000 0.876 164 D CB 0.321 41.115 40.800 -0.009 0.000 0.927 164 D HN 0.304 nan 8.370 nan 0.000 0.519 165 T N -1.282 113.266 114.554 -0.009 0.000 2.887 165 T HA 0.532 4.952 4.350 0.117 0.000 0.288 165 T C 0.899 175.605 174.700 0.011 0.000 1.021 165 T CA -0.378 61.718 62.100 -0.007 0.000 1.000 165 T CB 1.901 70.755 68.868 -0.023 0.000 1.034 165 T HN -0.119 nan 8.240 nan 0.000 0.467 166 A N 3.700 126.539 122.820 0.032 0.000 1.969 166 A HA 0.040 4.430 4.320 0.117 0.000 0.218 166 A C 2.157 179.836 177.584 0.158 0.000 1.169 166 A CA 1.770 53.872 52.037 0.108 0.000 0.635 166 A CB -0.621 18.464 19.000 0.143 0.000 0.810 166 A HN 0.820 nan 8.150 nan 0.000 0.445 167 R N 0.076 120.587 120.500 0.019 0.000 2.117 167 R HA -0.095 4.316 4.340 0.117 0.000 0.243 167 R C 1.528 177.854 176.300 0.043 0.000 1.143 167 R CA 1.764 57.849 56.100 -0.025 0.000 0.968 167 R CB -0.258 29.974 30.300 -0.113 0.000 0.863 167 R HN 0.372 nan 8.270 nan 0.000 0.444 168 R N -0.077 120.421 120.500 -0.002 0.000 2.362 168 R HA 0.305 4.716 4.340 0.117 0.000 0.227 168 R C -0.001 176.238 176.300 -0.101 0.000 0.905 168 R CA 0.060 56.127 56.100 -0.054 0.000 1.067 168 R CB 0.434 30.698 30.300 -0.060 0.000 1.078 168 R HN 0.065 nan 8.270 nan 0.000 0.516 169 S N 2.208 117.865 115.700 -0.071 0.000 2.652 169 S HA 0.371 4.912 4.470 0.117 0.000 0.270 169 S C 0.293 174.724 174.600 -0.281 0.000 1.243 169 S CA -0.611 57.520 58.200 -0.115 0.000 0.999 169 S CB 1.193 64.376 63.200 -0.028 0.000 0.973 169 S HN 0.408 nan 8.310 nan 0.000 0.544 170 N N -0.627 117.904 118.700 -0.282 0.000 2.961 170 N HA 0.354 5.165 4.740 0.117 0.000 0.245 170 N C -0.668 174.771 175.510 -0.119 0.000 1.404 170 N CA -0.952 51.864 53.050 -0.390 0.000 0.880 170 N CB 1.036 39.004 38.487 -0.864 0.000 1.461 170 N HN 0.633 nan 8.380 nan 0.000 0.510 171 G N -0.276 108.541 108.800 0.027 0.000 2.642 171 G HA2 0.356 4.387 3.960 0.117 0.000 0.291 171 G HA3 0.356 4.387 3.960 0.117 0.000 0.291 171 G C -0.742 174.208 174.900 0.083 0.000 1.345 171 G CA -0.353 44.786 45.100 0.064 0.000 1.043 171 G HN 0.590 nan 8.290 nan 0.000 0.528 172 D N -0.498 119.960 120.400 0.096 0.000 2.443 172 D HA 0.486 5.196 4.640 0.117 0.000 0.239 172 D C 0.589 176.996 176.300 0.179 0.000 1.136 172 D CA 1.035 55.112 54.000 0.127 0.000 0.879 172 D CB 1.318 42.190 40.800 0.120 0.000 1.195 172 D HN 0.644 nan 8.370 nan 0.000 0.443 173 G N -0.625 108.316 108.800 0.234 0.000 2.646 173 G HA2 0.528 4.558 3.960 0.117 0.000 0.291 173 G HA3 0.528 4.558 3.960 0.117 0.000 0.291 173 G C -1.583 173.554 174.900 0.394 0.000 1.445 173 G CA -0.566 44.739 45.100 0.341 0.000 0.814 173 G HN 0.338 nan 8.290 nan 0.000 0.495 174 V N -0.366 119.715 119.914 0.279 0.000 2.823 174 V HA 0.990 5.181 4.120 0.117 0.000 0.312 174 V C 0.613 176.540 176.094 -0.279 0.000 1.072 174 V CA 0.154 62.469 62.300 0.025 0.000 0.937 174 V CB 1.704 33.496 31.823 -0.051 0.000 1.013 174 V HN 1.459 nan 8.190 nan 0.000 0.430 175 G N 0.801 109.387 108.800 -0.356 0.000 2.682 175 G HA2 0.859 4.889 3.960 0.117 0.000 0.290 175 G HA3 0.859 4.889 3.960 0.117 0.000 0.290 175 G C -0.725 174.034 174.900 -0.235 0.000 1.425 175 G CA -0.149 44.590 45.100 -0.602 0.000 0.807 175 G HN 1.206 nan 8.290 nan 0.000 0.482 176 G N -1.229 107.483 108.800 -0.146 0.000 2.608 176 G HA2 0.792 4.823 3.960 0.117 0.000 0.291 176 G HA3 0.792 4.823 3.960 0.117 0.000 0.291 176 G C -0.919 174.013 174.900 0.054 0.000 1.425 176 G CA 0.404 45.511 45.100 0.011 0.000 0.787 176 G HN 1.801 nan 8.290 nan 0.000 0.484 177 S N -1.083 114.681 115.700 0.107 0.000 2.533 177 S HA 0.756 5.297 4.470 0.117 0.000 0.271 177 S C -1.141 173.550 174.600 0.152 0.000 1.143 177 S CA -0.742 57.518 58.200 0.101 0.000 0.891 177 S CB 1.568 64.806 63.200 0.063 0.000 1.105 177 S HN 0.738 nan 8.310 nan 0.000 0.468 178 I N 2.549 123.195 120.570 0.127 0.000 2.474 178 I HA 0.710 4.951 4.170 0.117 0.000 0.294 178 I C -0.192 175.998 176.117 0.122 0.000 1.005 178 I CA -0.508 60.885 61.300 0.154 0.000 1.113 178 I CB 2.299 40.365 38.000 0.111 0.000 1.289 178 I HN 0.925 nan 8.210 nan 0.000 0.436 179 S N 4.707 120.501 115.700 0.157 0.000 2.536 179 S HA 0.666 5.207 4.470 0.117 0.000 0.271 179 S C -1.477 173.273 174.600 0.249 0.000 1.134 179 S CA -0.766 57.529 58.200 0.158 0.000 0.897 179 S CB 1.975 65.240 63.200 0.109 0.000 1.094 179 S HN 0.559 nan 8.310 nan 0.000 0.473 180 Y N 0.816 121.175 120.300 0.098 0.000 2.457 180 Y HA 0.619 5.239 4.550 0.118 0.000 0.343 180 Y C -1.208 174.777 175.900 0.141 0.000 0.994 180 Y CA -0.787 57.373 58.100 0.101 0.000 1.031 180 Y CB 1.938 40.440 38.460 0.068 0.000 1.246 180 Y HN 0.903 nan 8.280 nan 0.000 0.449 181 E N 5.389 125.331 120.200 -0.430 0.000 2.218 181 E HA 0.247 4.667 4.350 0.117 0.000 0.263 181 E C -2.234 174.124 176.600 -0.403 0.000 0.879 181 E CA -0.891 55.324 56.400 -0.309 0.000 0.762 181 E CB 2.433 32.071 29.700 -0.103 0.000 1.166 181 E HN 0.517 nan 8.360 nan 0.000 0.415 182 Y N 1.878 121.935 120.300 -0.405 0.000 2.354 182 Y HA 0.164 4.784 4.550 0.117 0.000 0.330 182 Y C -0.455 175.448 175.900 0.006 0.000 1.011 182 Y CA -1.441 56.516 58.100 -0.238 0.000 1.099 182 Y CB 1.208 39.517 38.460 -0.252 0.000 1.179 182 Y HN 0.616 nan 8.280 nan 0.000 0.442 183 E N 4.463 124.464 120.200 -0.332 0.000 2.173 183 E HA -0.159 4.261 4.350 0.117 0.000 0.160 183 E C 1.126 177.653 176.600 -0.122 0.000 1.581 183 E CA 2.074 58.288 56.400 -0.311 0.000 0.618 183 E CB -1.089 28.279 29.700 -0.553 0.000 1.049 183 E HN 1.261 nan 8.360 nan 0.000 0.311 184 G N 0.394 109.067 108.800 -0.212 0.000 2.498 184 G HA2 -0.374 3.656 3.960 0.117 0.000 0.229 184 G HA3 -0.374 3.656 3.960 0.117 0.000 0.229 184 G C 0.319 174.910 174.900 -0.515 0.000 1.156 184 G CA 0.063 44.875 45.100 -0.479 0.000 0.680 184 G HN 0.402 nan 8.290 nan 0.000 0.512 185 F N 1.482 121.344 119.950 -0.146 0.000 2.403 185 F HA 0.541 5.139 4.527 0.118 0.000 0.320 185 F C 1.184 176.927 175.800 -0.094 0.000 1.176 185 F CA 0.897 58.865 58.000 -0.053 0.000 1.206 185 F CB 1.471 40.505 39.000 0.057 0.000 1.235 185 F HN 0.453 nan 8.300 nan 0.000 0.565 186 G N 1.643 110.553 108.800 0.184 0.000 2.684 186 G HA2 0.518 4.549 3.960 0.117 0.000 0.289 186 G HA3 0.518 4.549 3.960 0.117 0.000 0.289 186 G C -2.293 172.803 174.900 0.327 0.000 1.416 186 G CA -0.419 44.782 45.100 0.169 0.000 1.235 186 G HN 0.549 nan 8.290 nan 0.000 0.576 187 I N 2.333 123.066 120.570 0.272 0.000 2.433 187 I HA 0.808 5.048 4.170 0.117 0.000 0.292 187 I C -1.032 175.172 176.117 0.144 0.000 1.001 187 I CA -0.874 60.564 61.300 0.229 0.000 1.119 187 I CB 2.085 40.213 38.000 0.212 0.000 1.289 187 I HN 0.325 nan 8.210 nan 0.000 0.438 188 V N 6.319 126.233 119.914 -0.001 0.000 2.760 188 V HA 0.867 5.057 4.120 0.117 0.000 0.309 188 V C 0.071 176.132 176.094 -0.054 0.000 1.077 188 V CA -0.447 61.798 62.300 -0.091 0.000 0.910 188 V CB 1.701 33.300 31.823 -0.374 0.000 1.008 188 V HN 0.916 nan 8.190 nan 0.000 0.424 189 G N 2.031 110.835 108.800 0.008 0.000 2.542 189 G HA2 0.877 4.908 3.960 0.117 0.000 0.311 189 G HA3 0.877 4.908 3.960 0.117 0.000 0.311 189 G C -1.031 173.908 174.900 0.064 0.000 1.298 189 G CA -0.253 44.880 45.100 0.055 0.000 0.973 189 G HN 1.239 nan 8.290 nan 0.000 0.487 190 A N 0.739 123.628 122.820 0.114 0.000 2.520 190 A HA 0.807 5.197 4.320 0.117 0.000 0.298 190 A C -2.000 175.716 177.584 0.220 0.000 1.051 190 A CA -0.630 51.476 52.037 0.114 0.000 0.690 190 A CB 1.871 20.902 19.000 0.052 0.000 1.281 190 A HN 1.493 nan 8.150 nan 0.000 0.402 191 Y N 0.356 120.647 120.300 -0.014 0.000 2.571 191 Y HA 0.683 5.304 4.550 0.118 0.000 0.341 191 Y C -0.175 175.567 175.900 -0.263 0.000 1.076 191 Y CA -0.099 57.971 58.100 -0.051 0.000 1.029 191 Y CB 2.109 40.534 38.460 -0.058 0.000 1.308 191 Y HN 1.468 nan 8.280 nan 0.000 0.461 192 G N 1.863 109.848 108.800 -1.358 0.000 2.733 192 G HA2 0.714 4.744 3.960 0.117 0.000 0.297 192 G HA3 0.714 4.744 3.960 0.117 0.000 0.297 192 G C -2.282 171.847 174.900 -1.285 0.000 1.452 192 G CA -0.219 43.904 45.100 -1.629 0.000 0.940 192 G HN 1.056 nan 8.290 nan 0.000 0.547 193 A N -0.030 122.297 122.820 -0.822 0.000 2.454 193 A HA 1.108 5.498 4.320 0.117 0.000 0.302 193 A C -0.116 177.530 177.584 0.103 0.000 1.079 193 A CA -0.061 51.814 52.037 -0.269 0.000 0.731 193 A CB 1.914 20.809 19.000 -0.174 0.000 1.299 193 A HN 2.502 nan 8.150 nan 0.000 0.413 194 A N 0.994 123.874 122.820 0.100 0.000 2.612 194 A HA 0.670 5.060 4.320 0.117 0.000 0.293 194 A C -1.637 176.001 177.584 0.090 0.000 1.075 194 A CA -0.712 51.443 52.037 0.195 0.000 0.680 194 A CB 0.878 20.131 19.000 0.422 0.000 1.279 194 A HN 0.693 nan 8.150 nan 0.000 0.411 195 D N 1.266 121.749 120.400 0.137 0.000 2.389 195 D HA 0.323 5.034 4.640 0.117 0.000 0.247 195 D C 0.120 176.505 176.300 0.142 0.000 1.128 195 D CA 0.454 54.513 54.000 0.098 0.000 0.884 195 D CB 0.642 41.496 40.800 0.089 0.000 1.194 195 D HN 0.403 nan 8.370 nan 0.000 0.441 196 R N 0.584 121.128 120.500 0.072 0.000 2.410 196 R HA 0.291 4.701 4.340 0.117 0.000 0.288 196 R C 0.536 176.877 176.300 0.069 0.000 1.051 196 R CA -0.509 55.641 56.100 0.083 0.000 1.021 196 R CB 0.764 31.064 30.300 -0.001 0.000 1.032 196 R HN 0.463 nan 8.270 nan 0.000 0.481 197 T N -0.293 114.302 114.554 0.068 0.000 2.813 197 T HA 0.043 4.463 4.350 0.117 0.000 0.297 197 T C 1.179 175.910 174.700 0.051 0.000 1.036 197 T CA -0.845 61.284 62.100 0.050 0.000 1.044 197 T CB 0.650 69.539 68.868 0.035 0.000 0.993 197 T HN 0.396 nan 8.240 nan 0.000 0.535 198 N N 0.042 118.767 118.700 0.042 0.000 2.060 198 N HA -0.123 4.687 4.740 0.117 0.000 0.195 198 N C 1.626 177.165 175.510 0.049 0.000 1.028 198 N CA 1.059 54.133 53.050 0.040 0.000 0.861 198 N CB -0.804 37.702 38.487 0.032 0.000 1.029 198 N HN 0.611 nan 8.380 nan 0.000 0.428 199 L N 1.458 122.712 121.223 0.051 0.000 2.191 199 L HA -0.114 4.296 4.340 0.117 0.000 0.212 199 L C 1.999 178.926 176.870 0.095 0.000 1.103 199 L CA 1.514 56.389 54.840 0.060 0.000 0.769 199 L CB -0.352 41.736 42.059 0.049 0.000 0.908 199 L HN 0.199 nan 8.230 nan 0.000 0.438 200 Q N -0.892 118.979 119.800 0.119 0.000 2.187 200 Q HA -0.154 4.257 4.340 0.117 0.000 0.199 200 Q C 1.987 178.078 176.000 0.151 0.000 0.957 200 Q CA 1.467 57.386 55.803 0.193 0.000 0.857 200 Q CB 0.028 28.867 28.738 0.168 0.000 0.929 200 Q HN 0.616 nan 8.270 nan 0.000 0.453 201 E N 0.684 120.939 120.200 0.092 0.000 2.106 201 E HA -0.113 4.307 4.350 0.117 0.000 0.192 201 E C 1.481 178.122 176.600 0.069 0.000 0.984 201 E CA 0.951 57.393 56.400 0.070 0.000 0.806 201 E CB -0.040 29.689 29.700 0.049 0.000 0.750 201 E HN 0.261 nan 8.360 nan 0.000 0.458 202 A N 1.109 123.968 122.820 0.064 0.000 2.261 202 A HA -0.040 4.351 4.320 0.117 0.000 0.208 202 A C 0.506 178.123 177.584 0.055 0.000 1.223 202 A CA 0.272 52.340 52.037 0.052 0.000 0.833 202 A CB 0.028 19.053 19.000 0.042 0.000 0.830 202 A HN 0.028 nan 8.150 nan 0.000 0.483 203 Q N -0.359 119.487 119.800 0.077 0.000 2.261 203 Q HA 0.248 4.659 4.340 0.117 0.000 0.252 203 Q C -1.791 174.246 176.000 0.060 0.000 0.915 203 Q CA -2.161 53.685 55.803 0.071 0.000 0.915 203 Q CB 0.907 29.711 28.738 0.110 0.000 1.204 203 Q HN 0.135 nan 8.270 nan 0.000 0.421 204 P HA -0.097 nan 4.420 nan 0.000 0.218 204 P C -0.171 177.152 177.300 0.038 0.000 1.148 204 P CA 1.233 64.353 63.100 0.033 0.000 0.822 204 P CB 0.291 32.004 31.700 0.021 0.000 0.784 205 L N -0.989 120.259 121.223 0.041 0.000 2.313 205 L HA 0.684 5.094 4.340 0.117 0.000 0.283 205 L C 0.333 177.266 176.870 0.104 0.000 1.013 205 L CA -0.599 54.271 54.840 0.050 0.000 0.816 205 L CB 1.303 43.373 42.059 0.018 0.000 1.236 205 L HN 0.019 nan 8.230 nan 0.000 0.419 206 G N 2.099 110.963 108.800 0.107 0.000 3.434 206 G HA2 -0.169 3.862 3.960 0.117 0.000 0.686 206 G HA3 -0.169 3.862 3.960 0.117 0.000 0.686 206 G C -1.464 173.494 174.900 0.096 0.000 1.099 206 G CA -0.909 44.275 45.100 0.140 0.000 0.931 206 G HN 0.638 nan 8.290 nan 0.000 0.520 207 N N 0.932 119.669 118.700 0.061 0.000 2.399 207 N HA 0.880 5.690 4.740 0.117 0.000 0.284 207 N C 0.362 175.886 175.510 0.023 0.000 1.025 207 N CA 1.209 54.284 53.050 0.042 0.000 0.885 207 N CB 1.799 40.307 38.487 0.036 0.000 1.339 207 N HN 2.001 nan 8.380 nan 0.000 0.487 208 G N 1.622 110.432 108.800 0.017 0.000 2.368 208 G HA2 0.064 4.094 3.960 0.117 0.000 0.302 208 G HA3 0.064 4.094 3.960 0.117 0.000 0.302 208 G C -0.702 174.196 174.900 -0.002 0.000 1.329 208 G CA -0.621 44.480 45.100 0.003 0.000 0.935 208 G HN 0.409 nan 8.290 nan 0.000 0.590 209 K N -0.692 119.704 120.400 -0.006 0.000 2.402 209 K HA 0.243 4.634 4.320 0.117 0.000 0.204 209 K C 0.095 176.686 176.600 -0.016 0.000 1.056 209 K CA 0.007 56.293 56.287 -0.002 0.000 1.069 209 K CB 0.869 33.376 32.500 0.011 0.000 0.888 209 K HN 0.251 nan 8.250 nan 0.000 0.546 210 K N 1.060 121.435 120.400 -0.041 0.000 2.507 210 K HA 0.434 4.825 4.320 0.117 0.000 0.251 210 K C -1.739 174.779 176.600 -0.137 0.000 0.943 210 K CA -0.321 55.929 56.287 -0.061 0.000 0.794 210 K CB 1.944 34.431 32.500 -0.022 0.000 1.188 210 K HN 0.033 nan 8.250 nan 0.000 0.428 211 A N 3.675 126.344 122.820 -0.252 0.000 2.317 211 A HA 0.648 5.038 4.320 0.117 0.000 0.327 211 A C -1.015 176.372 177.584 -0.329 0.000 1.178 211 A CA -0.519 51.259 52.037 -0.431 0.000 0.817 211 A CB 0.673 19.069 19.000 -1.006 0.000 1.189 211 A HN 0.781 nan 8.150 nan 0.000 0.489 212 E N 0.748 120.818 120.200 -0.217 0.000 2.312 212 E HA 0.578 4.998 4.350 0.117 0.000 0.267 212 E C -1.372 175.189 176.600 -0.066 0.000 0.894 212 E CA -0.624 55.706 56.400 -0.117 0.000 0.773 212 E CB 2.321 32.063 29.700 0.070 0.000 1.241 212 E HN 0.669 nan 8.360 nan 0.000 0.432 213 Q N 2.254 122.022 119.800 -0.052 0.000 2.296 213 Q HA 0.294 4.704 4.340 0.117 0.000 0.254 213 Q C -1.663 174.407 176.000 0.116 0.000 0.936 213 Q CA -0.729 55.081 55.803 0.011 0.000 0.834 213 Q CB 1.833 30.599 28.738 0.047 0.000 1.340 213 Q HN 0.554 nan 8.270 nan 0.000 0.428 214 W N 1.741 123.051 121.300 0.016 0.000 2.936 214 W HA 0.925 5.656 4.660 0.117 0.000 0.338 214 W C -1.862 174.624 176.519 -0.055 0.000 1.121 214 W CA -1.056 56.319 57.345 0.050 0.000 1.209 214 W CB 1.090 30.657 29.460 0.179 0.000 1.420 214 W HN 0.700 nan 8.180 nan 0.000 0.516 215 A N 2.262 125.142 122.820 0.100 0.000 2.566 215 A HA 0.664 5.054 4.320 0.117 0.000 0.297 215 A C -0.452 177.178 177.584 0.078 0.000 1.059 215 A CA -0.468 51.490 52.037 -0.131 0.000 0.691 215 A CB 1.313 20.204 19.000 -0.182 0.000 1.282 215 A HN 0.764 nan 8.150 nan 0.000 0.401 216 T N -0.620 113.979 114.554 0.075 0.000 2.944 216 T HA 0.836 5.256 4.350 0.117 0.000 0.284 216 T C 0.269 174.945 174.700 -0.040 0.000 1.010 216 T CA -0.188 61.970 62.100 0.097 0.000 1.025 216 T CB 1.837 70.838 68.868 0.222 0.000 1.079 216 T HN 1.845 nan 8.240 nan 0.000 0.516 217 G N 0.327 109.064 108.800 -0.105 0.000 2.701 217 G HA2 0.640 4.670 3.960 0.117 0.000 0.300 217 G HA3 0.640 4.670 3.960 0.117 0.000 0.300 217 G C -1.809 173.133 174.900 0.069 0.000 1.410 217 G CA -0.834 44.126 45.100 -0.233 0.000 1.014 217 G HN 0.828 nan 8.290 nan 0.000 0.509 218 L N 1.370 122.782 121.223 0.315 0.000 2.464 218 L HA 0.706 5.117 4.340 0.117 0.000 0.266 218 L C -0.590 176.439 176.870 0.265 0.000 0.965 218 L CA -0.769 54.266 54.840 0.325 0.000 0.833 218 L CB 2.675 44.853 42.059 0.198 0.000 1.296 218 L HN 0.800 nan 8.230 nan 0.000 0.405 219 K N 2.234 122.712 120.400 0.130 0.000 2.546 219 K HA 0.450 4.841 4.320 0.117 0.000 0.264 219 K C -2.089 174.373 176.600 -0.231 0.000 0.937 219 K CA -0.903 55.245 56.287 -0.231 0.000 0.833 219 K CB 2.140 34.196 32.500 -0.740 0.000 1.378 219 K HN 0.321 nan 8.250 nan 0.000 0.432 220 Y N 1.599 121.588 120.300 -0.518 0.000 2.352 220 Y HA 0.413 5.034 4.550 0.118 0.000 0.339 220 Y C -1.312 174.218 175.900 -0.617 0.000 0.992 220 Y CA -0.362 57.339 58.100 -0.666 0.000 1.100 220 Y CB 1.948 39.987 38.460 -0.702 0.000 1.192 220 Y HN 0.914 nan 8.280 nan 0.000 0.458 221 D N 4.657 124.357 120.400 -1.167 0.000 2.714 221 D HA 0.585 5.296 4.640 0.117 0.000 0.264 221 D C -1.571 174.281 176.300 -0.746 0.000 1.231 221 D CA 0.108 53.671 54.000 -0.730 0.000 0.802 221 D CB 0.039 40.595 40.800 -0.407 0.000 1.319 221 D HN 0.741 nan 8.370 nan 0.000 0.528 222 A N 1.475 123.747 122.820 -0.913 0.000 2.602 222 A HA 0.674 5.065 4.320 0.117 0.000 0.290 222 A C -0.098 177.341 177.584 -0.241 0.000 1.114 222 A CA -0.758 50.969 52.037 -0.518 0.000 0.683 222 A CB 0.720 19.417 19.000 -0.505 0.000 1.281 222 A HN 0.271 nan 8.150 nan 0.000 0.416 223 N N 1.371 119.986 118.700 -0.142 0.000 2.705 223 N HA -0.213 4.597 4.740 0.117 0.000 0.255 223 N C 0.221 175.652 175.510 -0.131 0.000 1.008 223 N CA 0.774 53.781 53.050 -0.072 0.000 0.742 223 N CB -0.856 37.651 38.487 0.034 0.000 0.906 223 N HN 0.709 nan 8.380 nan 0.000 0.541 224 N N -2.540 116.004 118.700 -0.260 0.000 2.900 224 N HA -0.222 4.588 4.740 0.117 0.000 0.240 224 N C -0.499 174.676 175.510 -0.558 0.000 0.953 224 N CA 1.618 54.365 53.050 -0.506 0.000 0.950 224 N CB -0.892 37.145 38.487 -0.750 0.000 1.102 224 N HN 0.543 nan 8.380 nan 0.000 0.593 225 I N 0.373 120.823 120.570 -0.199 0.000 2.377 225 I HA 0.291 4.532 4.170 0.117 0.000 0.293 225 I C -0.342 175.786 176.117 0.018 0.000 0.987 225 I CA -0.799 60.500 61.300 -0.002 0.000 1.185 225 I CB 1.310 39.412 38.000 0.169 0.000 1.341 225 I HN -0.044 nan 8.210 nan 0.000 0.455 226 Y N 7.168 127.418 120.300 -0.083 0.000 2.363 226 Y HA 0.649 5.270 4.550 0.119 0.000 0.325 226 Y C -1.362 174.511 175.900 -0.045 0.000 0.984 226 Y CA -0.569 57.465 58.100 -0.110 0.000 1.248 226 Y CB 1.022 39.389 38.460 -0.156 0.000 1.116 226 Y HN 0.409 nan 8.280 nan 0.000 0.470 227 L N 5.300 126.319 121.223 -0.341 0.000 2.342 227 L HA 1.009 5.419 4.340 0.117 0.000 0.271 227 L C -0.695 175.928 176.870 -0.412 0.000 1.008 227 L CA -0.961 53.753 54.840 -0.211 0.000 0.818 227 L CB 2.052 44.061 42.059 -0.084 0.000 1.296 227 L HN 0.702 nan 8.230 nan 0.000 0.427 228 A N 1.731 124.455 122.820 -0.161 0.000 2.577 228 A HA 0.909 5.299 4.320 0.117 0.000 0.297 228 A C -1.626 175.988 177.584 0.050 0.000 1.060 228 A CA -0.239 51.742 52.037 -0.094 0.000 0.697 228 A CB 1.712 20.679 19.000 -0.054 0.000 1.281 228 A HN 0.798 nan 8.150 nan 0.000 0.402 229 A N 1.430 124.315 122.820 0.107 0.000 2.449 229 A HA 0.853 5.244 4.320 0.117 0.000 0.302 229 A C -0.845 176.809 177.584 0.116 0.000 1.048 229 A CA -0.619 51.479 52.037 0.102 0.000 0.708 229 A CB 1.237 20.291 19.000 0.091 0.000 1.274 229 A HN 0.844 nan 8.150 nan 0.000 0.410 230 N N 0.162 118.905 118.700 0.072 0.000 2.310 230 N HA 0.503 5.314 4.740 0.117 0.000 0.292 230 N C -2.032 173.515 175.510 0.061 0.000 1.049 230 N CA -0.346 52.725 53.050 0.035 0.000 0.849 230 N CB 2.189 40.662 38.487 -0.022 0.000 1.532 230 N HN 0.654 nan 8.380 nan 0.000 0.479 231 Y N 1.277 121.518 120.300 -0.098 0.000 2.376 231 Y HA 0.731 5.351 4.550 0.117 0.000 0.340 231 Y C -0.525 175.161 175.900 -0.356 0.000 0.965 231 Y CA -0.582 57.417 58.100 -0.169 0.000 1.078 231 Y CB 1.537 39.940 38.460 -0.095 0.000 1.193 231 Y HN 0.540 nan 8.280 nan 0.000 0.452 232 G N 4.327 112.447 108.800 -1.133 0.000 2.659 232 G HA2 0.597 4.627 3.960 0.117 0.000 0.296 232 G HA3 0.597 4.627 3.960 0.117 0.000 0.296 232 G C -1.861 172.262 174.900 -1.295 0.000 1.369 232 G CA -0.905 43.445 45.100 -1.250 0.000 0.937 232 G HN 0.590 nan 8.290 nan 0.000 0.485 233 E N -0.587 118.811 120.200 -1.337 0.000 2.343 233 E HA 0.679 5.100 4.350 0.117 0.000 0.270 233 E C -0.949 175.425 176.600 -0.376 0.000 0.895 233 E CA -0.886 55.093 56.400 -0.703 0.000 0.767 233 E CB 2.718 32.150 29.700 -0.447 0.000 1.248 233 E HN 0.639 nan 8.360 nan 0.000 0.440 234 T N -0.266 114.201 114.554 -0.145 0.000 2.971 234 T HA 0.514 4.935 4.350 0.117 0.000 0.304 234 T C -0.749 173.945 174.700 -0.009 0.000 1.038 234 T CA -1.151 60.916 62.100 -0.054 0.000 1.007 234 T CB 1.162 70.004 68.868 -0.043 0.000 1.055 234 T HN 0.173 nan 8.240 nan 0.000 0.451 235 R N 3.161 123.659 120.500 -0.003 0.000 2.312 235 R HA 0.419 4.830 4.340 0.117 0.000 0.311 235 R C 0.175 176.421 176.300 -0.089 0.000 1.004 235 R CA -0.677 55.413 56.100 -0.017 0.000 0.902 235 R CB 0.380 30.682 30.300 0.004 0.000 1.073 235 R HN 0.882 nan 8.270 nan 0.000 0.457 236 N N 0.685 119.347 118.700 -0.064 0.000 2.686 236 N HA -0.264 4.546 4.740 0.117 0.000 0.249 236 N C 0.259 175.598 175.510 -0.287 0.000 1.082 236 N CA 1.402 54.382 53.050 -0.116 0.000 0.725 236 N CB -0.829 37.569 38.487 -0.147 0.000 1.009 236 N HN 0.777 nan 8.380 nan 0.000 0.545 237 A N -1.456 121.265 122.820 -0.165 0.000 1.995 237 A HA 0.182 4.573 4.320 0.117 0.000 0.200 237 A C 0.939 178.630 177.584 0.179 0.000 1.566 237 A CA 0.614 52.536 52.037 -0.191 0.000 0.895 237 A CB 0.064 18.949 19.000 -0.191 0.000 1.046 237 A HN 0.196 nan 8.150 nan 0.000 0.523 238 T N 3.804 118.455 114.554 0.162 0.000 2.853 238 T HA 0.404 4.825 4.350 0.117 0.000 0.298 238 T C -2.685 172.092 174.700 0.128 0.000 0.978 238 T CA -0.448 61.704 62.100 0.086 0.000 1.152 238 T CB 0.774 69.662 68.868 0.033 0.000 0.914 238 T HN 0.146 nan 8.240 nan 0.000 0.539 239 P HA 0.418 nan 4.420 nan 0.000 0.286 239 P C -0.591 176.515 177.300 -0.322 0.000 1.269 239 P CA -0.504 62.351 63.100 -0.410 0.000 0.787 239 P CB 0.311 31.729 31.700 -0.469 0.000 0.920 240 I N -1.147 119.257 120.570 -0.277 0.000 2.828 240 I HA 0.750 4.990 4.170 0.117 0.000 0.302 240 I C -0.960 175.076 176.117 -0.134 0.000 1.101 240 I CA -0.713 60.502 61.300 -0.143 0.000 1.031 240 I CB 2.693 40.658 38.000 -0.059 0.000 1.231 240 I HN 0.033 nan 8.210 nan 0.000 0.427 241 T N 2.820 117.332 114.554 -0.069 0.000 2.881 241 T HA 0.300 4.721 4.350 0.117 0.000 0.290 241 T C -0.612 174.090 174.700 0.003 0.000 1.000 241 T CA -0.455 61.615 62.100 -0.049 0.000 0.978 241 T CB 1.092 69.927 68.868 -0.054 0.000 0.997 241 T HN 0.623 nan 8.240 nan 0.000 0.443 242 N N 2.559 121.271 118.700 0.020 0.000 2.521 242 N HA 0.156 4.967 4.740 0.117 0.000 0.236 242 N C 0.899 176.451 175.510 0.070 0.000 1.067 242 N CA -0.266 52.832 53.050 0.080 0.000 0.939 242 N CB 0.658 39.197 38.487 0.087 0.000 1.201 242 N HN 0.498 nan 8.380 nan 0.000 0.511 243 K N 2.022 122.447 120.400 0.040 0.000 2.442 243 K HA -0.040 4.350 4.320 0.117 0.000 0.198 243 K C 0.634 177.140 176.600 -0.157 0.000 1.042 243 K CA 0.895 57.131 56.287 -0.085 0.000 0.958 243 K CB 0.123 32.522 32.500 -0.169 0.000 0.766 243 K HN 0.445 nan 8.250 nan 0.000 0.474 244 F N 0.204 120.155 119.950 0.002 0.000 2.615 244 F HA -0.053 4.545 4.527 0.118 0.000 0.297 244 F C 1.854 177.655 175.800 0.002 0.000 1.124 244 F CA 0.771 58.773 58.000 0.004 0.000 1.451 244 F CB 0.428 39.432 39.000 0.007 0.000 1.103 244 F HN 0.017 nan 8.300 nan 0.000 0.569 245 T N -5.488 109.152 114.554 0.144 0.000 3.130 245 T HA 0.192 4.612 4.350 0.117 0.000 0.288 245 T C 0.348 175.072 174.700 0.040 0.000 0.936 245 T CA -0.116 62.035 62.100 0.085 0.000 0.897 245 T CB -0.665 68.251 68.868 0.081 0.000 1.178 245 T HN 0.160 nan 8.240 nan 0.000 0.543 246 N N 1.111 119.824 118.700 0.022 0.000 2.741 246 N HA -0.141 4.670 4.740 0.117 0.000 0.250 246 N C -0.720 174.789 175.510 -0.003 0.000 1.115 246 N CA 0.997 54.046 53.050 -0.001 0.000 0.724 246 N CB -1.652 36.832 38.487 -0.005 0.000 1.090 246 N HN 0.522 nan 8.380 nan 0.000 0.558 247 T N -0.111 114.447 114.554 0.007 0.000 2.909 247 T HA 0.598 5.018 4.350 0.117 0.000 0.289 247 T C 0.594 175.277 174.700 -0.027 0.000 1.005 247 T CA -0.186 61.913 62.100 -0.002 0.000 1.084 247 T CB 1.711 70.588 68.868 0.014 0.000 0.975 247 T HN 0.306 nan 8.240 nan 0.000 0.509 248 S N 0.465 116.135 115.700 -0.051 0.000 2.685 248 S HA 1.001 5.541 4.470 0.117 0.000 0.282 248 S C -0.039 174.482 174.600 -0.131 0.000 1.159 248 S CA -0.178 57.959 58.200 -0.105 0.000 0.833 248 S CB 2.007 65.129 63.200 -0.130 0.000 1.151 248 S HN 1.279 nan 8.310 nan 0.000 0.485 249 G N -0.110 108.530 108.800 -0.267 0.000 2.470 249 G HA2 0.356 4.386 3.960 0.117 0.000 0.145 249 G HA3 0.356 4.386 3.960 0.117 0.000 0.145 249 G C -1.968 172.546 174.900 -0.642 0.000 1.223 249 G CA -0.616 44.298 45.100 -0.311 0.000 1.058 249 G HN 0.810 nan 8.290 nan 0.000 0.469 250 F N 0.818 120.766 119.950 -0.003 0.000 2.613 250 F HA 0.777 5.374 4.527 0.117 0.000 0.314 250 F C 0.499 176.291 175.800 -0.013 0.000 1.075 250 F CA -0.288 57.704 58.000 -0.014 0.000 0.945 250 F CB 2.469 41.471 39.000 0.004 0.000 1.310 250 F HN 0.737 nan 8.300 nan 0.000 0.467 251 A N 1.640 124.564 122.820 0.174 0.000 2.276 251 A HA 0.310 4.700 4.320 0.117 0.000 0.300 251 A C 0.859 178.494 177.584 0.085 0.000 1.235 251 A CA -0.527 51.566 52.037 0.094 0.000 0.867 251 A CB 0.081 19.116 19.000 0.058 0.000 1.137 251 A HN 0.872 nan 8.150 nan 0.000 0.527 252 N N 1.122 119.862 118.700 0.066 0.000 2.137 252 N HA -0.108 4.702 4.740 0.117 0.000 0.190 252 N C 0.112 175.643 175.510 0.035 0.000 1.017 252 N CA 1.363 54.440 53.050 0.046 0.000 0.859 252 N CB 0.058 38.569 38.487 0.041 0.000 1.002 252 N HN 0.639 nan 8.380 nan 0.000 0.428 253 K N -0.050 120.371 120.400 0.036 0.000 2.498 253 K HA 0.258 4.649 4.320 0.117 0.000 0.254 253 K C -0.983 175.631 176.600 0.023 0.000 0.933 253 K CA -0.439 55.867 56.287 0.031 0.000 0.806 253 K CB 2.445 34.968 32.500 0.040 0.000 1.301 253 K HN -0.004 nan 8.250 nan 0.000 0.432 254 T N -0.538 114.017 114.554 0.001 0.000 2.893 254 T HA 0.433 4.853 4.350 0.117 0.000 0.293 254 T C -0.672 173.995 174.700 -0.056 0.000 1.027 254 T CA -0.940 61.153 62.100 -0.011 0.000 0.988 254 T CB 1.830 70.696 68.868 -0.003 0.000 1.043 254 T HN 0.420 nan 8.240 nan 0.000 0.461 255 Q N 1.336 121.120 119.800 -0.026 0.000 2.312 255 Q HA 0.540 4.950 4.340 0.117 0.000 0.263 255 Q C -1.277 174.695 176.000 -0.045 0.000 0.995 255 Q CA -0.848 54.938 55.803 -0.029 0.000 0.853 255 Q CB 1.539 30.351 28.738 0.122 0.000 1.300 255 Q HN 0.619 nan 8.270 nan 0.000 0.448 256 D N 2.116 122.440 120.400 -0.127 0.000 2.620 256 D HA 0.331 5.041 4.640 0.117 0.000 0.252 256 D C -1.107 175.159 176.300 -0.055 0.000 1.207 256 D CA -0.290 53.641 54.000 -0.116 0.000 0.884 256 D CB 2.041 42.742 40.800 -0.163 0.000 1.262 256 D HN 0.149 nan 8.370 nan 0.000 0.552 257 V N 2.395 122.270 119.914 -0.065 0.000 2.495 257 V HA 0.526 4.716 4.120 0.117 0.000 0.298 257 V C -0.462 175.516 176.094 -0.193 0.000 1.031 257 V CA -0.768 61.501 62.300 -0.051 0.000 0.871 257 V CB 2.260 34.076 31.823 -0.012 0.000 0.988 257 V HN 0.373 nan 8.190 nan 0.000 0.432 258 L N 5.948 127.102 121.223 -0.114 0.000 2.441 258 L HA 0.634 5.044 4.340 0.117 0.000 0.270 258 L C -0.808 176.038 176.870 -0.039 0.000 0.973 258 L CA -0.108 54.651 54.840 -0.135 0.000 0.842 258 L CB 1.697 43.702 42.059 -0.090 0.000 1.239 258 L HN 0.574 nan 8.230 nan 0.000 0.406 259 L N 3.660 124.862 121.223 -0.035 0.000 2.381 259 L HA 0.849 5.259 4.340 0.117 0.000 0.268 259 L C -0.658 176.246 176.870 0.057 0.000 0.997 259 L CA -0.773 54.096 54.840 0.047 0.000 0.818 259 L CB 2.754 44.876 42.059 0.104 0.000 1.310 259 L HN 0.193 nan 8.230 nan 0.000 0.416 260 V N 1.515 121.480 119.914 0.085 0.000 2.777 260 V HA 0.833 5.024 4.120 0.117 0.000 0.306 260 V C -0.889 175.282 176.094 0.128 0.000 1.112 260 V CA -0.531 61.840 62.300 0.119 0.000 0.917 260 V CB 1.986 33.904 31.823 0.158 0.000 1.018 260 V HN 0.808 nan 8.190 nan 0.000 0.426 261 A N 4.482 127.383 122.820 0.135 0.000 2.381 261 A HA 0.917 5.308 4.320 0.117 0.000 0.299 261 A C -0.920 176.750 177.584 0.143 0.000 1.049 261 A CA -0.517 51.597 52.037 0.128 0.000 0.715 261 A CB 1.751 20.811 19.000 0.101 0.000 1.222 261 A HN 0.764 nan 8.150 nan 0.000 0.428 262 Q N 0.172 120.067 119.800 0.158 0.000 2.456 262 Q HA 0.590 5.000 4.340 0.117 0.000 0.284 262 Q C -2.023 174.056 176.000 0.131 0.000 1.061 262 Q CA -0.674 55.207 55.803 0.130 0.000 0.799 262 Q CB 2.913 31.702 28.738 0.085 0.000 1.445 262 Q HN 0.753 nan 8.270 nan 0.000 0.411 263 Y N 0.434 120.679 120.300 -0.092 0.000 2.562 263 Y HA 0.372 4.993 4.550 0.118 0.000 0.345 263 Y C -1.509 174.192 175.900 -0.331 0.000 1.045 263 Y CA -0.619 57.336 58.100 -0.243 0.000 1.028 263 Y CB 2.391 40.627 38.460 -0.374 0.000 1.297 263 Y HN 0.564 nan 8.280 nan 0.000 0.463 264 Q N 4.188 123.448 119.800 -0.900 0.000 2.363 264 Q HA 0.435 4.845 4.340 0.117 0.000 0.265 264 Q C -2.058 173.549 176.000 -0.655 0.000 1.032 264 Q CA -0.347 55.096 55.803 -0.600 0.000 0.746 264 Q CB 0.433 28.896 28.738 -0.459 0.000 1.237 264 Q HN 0.516 nan 8.270 nan 0.000 0.475 265 F N 2.112 121.930 119.950 -0.221 0.000 2.429 265 F HA 0.159 4.756 4.527 0.117 0.000 0.348 265 F C 1.309 176.916 175.800 -0.321 0.000 1.109 265 F CA -0.203 57.670 58.000 -0.213 0.000 1.232 265 F CB 0.853 39.545 39.000 -0.513 0.000 1.157 265 F HN 0.593 nan 8.300 nan 0.000 0.564 266 D N 2.024 122.472 120.400 0.080 0.000 2.190 266 D HA -0.240 4.471 4.640 0.117 0.000 0.200 266 D C 1.970 178.304 176.300 0.057 0.000 0.992 266 D CA 1.668 55.698 54.000 0.050 0.000 0.854 266 D CB -0.283 40.593 40.800 0.127 0.000 0.936 266 D HN 0.579 nan 8.370 nan 0.000 0.462 267 F N -1.276 118.732 119.950 0.096 0.000 2.661 267 F HA 0.346 4.943 4.527 0.118 0.000 0.298 267 F C 1.572 177.320 175.800 -0.086 0.000 1.137 267 F CA 0.672 58.702 58.000 0.050 0.000 1.454 267 F CB 0.071 39.124 39.000 0.088 0.000 1.103 267 F HN -0.010 nan 8.300 nan 0.000 0.577 268 G N 0.437 108.892 108.800 -0.575 0.000 2.551 268 G HA2 -0.133 3.898 3.960 0.117 0.000 0.186 268 G HA3 -0.133 3.898 3.960 0.117 0.000 0.186 268 G C -0.505 174.004 174.900 -0.652 0.000 1.002 268 G CA -0.209 44.495 45.100 -0.660 0.000 0.723 268 G HN 0.320 nan 8.290 nan 0.000 0.481 269 L N 1.943 122.770 121.223 -0.661 0.000 2.319 269 L HA 0.730 5.141 4.340 0.117 0.000 0.280 269 L C 0.711 177.622 176.870 0.068 0.000 1.099 269 L CA -0.430 54.308 54.840 -0.170 0.000 0.828 269 L CB 0.902 42.974 42.059 0.022 0.000 1.150 269 L HN 0.236 nan 8.230 nan 0.000 0.442 270 R N 7.137 127.694 120.500 0.096 0.000 2.402 270 R HA 0.441 4.851 4.340 0.117 0.000 0.290 270 R C -2.623 173.757 176.300 0.134 0.000 1.321 270 R CA -1.665 54.496 56.100 0.102 0.000 1.283 270 R CB 0.726 31.105 30.300 0.132 0.000 1.111 270 R HN 0.418 nan 8.270 nan 0.000 0.578 271 P HA 0.036 nan 4.420 nan 0.000 0.272 271 P C -0.951 176.438 177.300 0.148 0.000 1.230 271 P CA -0.141 63.075 63.100 0.194 0.000 0.788 271 P CB 1.545 33.401 31.700 0.260 0.000 0.949 272 S N 1.726 117.513 115.700 0.146 0.000 2.668 272 S HA 0.559 5.100 4.470 0.117 0.000 0.277 272 S C -1.111 173.578 174.600 0.149 0.000 1.170 272 S CA -0.740 57.538 58.200 0.131 0.000 0.994 272 S CB 0.201 63.466 63.200 0.108 0.000 1.051 272 S HN 0.150 nan 8.310 nan 0.000 0.484 273 I N 3.406 124.064 120.570 0.148 0.000 2.474 273 I HA 0.834 5.075 4.170 0.117 0.000 0.294 273 I C 0.202 176.416 176.117 0.161 0.000 1.005 273 I CA -0.705 60.694 61.300 0.165 0.000 1.113 273 I CB 1.138 39.234 38.000 0.159 0.000 1.289 273 I HN 0.873 nan 8.210 nan 0.000 0.436 274 A N 5.466 128.393 122.820 0.179 0.000 2.520 274 A HA 0.677 5.067 4.320 0.117 0.000 0.298 274 A C -2.072 175.552 177.584 0.067 0.000 1.051 274 A CA -0.502 51.614 52.037 0.132 0.000 0.690 274 A CB 1.884 20.969 19.000 0.141 0.000 1.281 274 A HN 0.581 nan 8.150 nan 0.000 0.402 275 Y N 0.900 121.065 120.300 -0.225 0.000 2.393 275 Y HA 0.745 5.365 4.550 0.117 0.000 0.341 275 Y C -0.495 175.096 175.900 -0.514 0.000 0.988 275 Y CA -0.484 57.292 58.100 -0.541 0.000 1.078 275 Y CB 2.289 40.392 38.460 -0.596 0.000 1.203 275 Y HN 0.615 nan 8.280 nan 0.000 0.453 276 T N 6.950 120.633 114.554 -1.452 0.000 3.109 276 T HA 0.355 4.776 4.350 0.117 0.000 0.311 276 T C -1.486 172.469 174.700 -1.242 0.000 1.011 276 T CA -0.916 60.418 62.100 -1.276 0.000 1.026 276 T CB 0.931 69.026 68.868 -1.289 0.000 1.047 276 T HN 0.575 nan 8.240 nan 0.000 0.448 277 K N 1.691 121.555 120.400 -0.894 0.000 2.468 277 K HA 0.675 5.065 4.320 0.117 0.000 0.252 277 K C -1.364 175.080 176.600 -0.259 0.000 0.932 277 K CA -0.628 55.352 56.287 -0.511 0.000 0.794 277 K CB 1.825 34.083 32.500 -0.403 0.000 1.241 277 K HN 0.536 nan 8.250 nan 0.000 0.428 278 S N 4.053 119.669 115.700 -0.141 0.000 2.775 278 S HA 0.305 4.845 4.470 0.117 0.000 0.277 278 S C -1.561 173.035 174.600 -0.008 0.000 1.156 278 S CA -0.894 57.272 58.200 -0.056 0.000 1.081 278 S CB 0.358 63.547 63.200 -0.017 0.000 1.054 278 S HN 0.586 nan 8.310 nan 0.000 0.482 279 K N 2.753 123.154 120.400 0.003 0.000 2.182 279 K HA 0.845 5.235 4.320 0.117 0.000 0.262 279 K C -0.544 176.073 176.600 0.028 0.000 0.957 279 K CA -0.926 55.374 56.287 0.022 0.000 0.842 279 K CB 1.793 34.309 32.500 0.028 0.000 1.099 279 K HN 0.413 nan 8.250 nan 0.000 0.438 280 A N 3.304 126.145 122.820 0.034 0.000 2.304 280 A HA 0.429 4.819 4.320 0.117 0.000 0.323 280 A C -0.885 176.719 177.584 0.034 0.000 1.195 280 A CA -0.866 51.191 52.037 0.035 0.000 0.826 280 A CB 0.740 19.763 19.000 0.038 0.000 1.184 280 A HN 0.777 nan 8.150 nan 0.000 0.496 281 K N 1.336 121.757 120.400 0.035 0.000 2.208 281 K HA 0.445 4.836 4.320 0.117 0.000 0.247 281 K C -1.014 175.606 176.600 0.034 0.000 0.953 281 K CA -0.738 55.570 56.287 0.034 0.000 0.837 281 K CB 1.116 33.639 32.500 0.038 0.000 1.131 281 K HN 0.700 nan 8.250 nan 0.000 0.431 282 D N 0.281 120.699 120.400 0.030 0.000 2.723 282 D HA -0.137 4.573 4.640 0.117 0.000 0.236 282 D C -0.668 175.649 176.300 0.029 0.000 1.138 282 D CA 0.597 54.614 54.000 0.028 0.000 0.676 282 D CB -1.533 39.285 40.800 0.029 0.000 1.069 282 D HN 0.077 nan 8.370 nan 0.000 0.430 283 V N 1.739 121.670 119.914 0.028 0.000 2.427 283 V HA 0.016 4.206 4.120 0.117 0.000 0.268 283 V C 1.119 177.227 176.094 0.022 0.000 1.046 283 V CA -0.542 61.775 62.300 0.028 0.000 0.970 283 V CB 1.092 32.932 31.823 0.028 0.000 1.001 283 V HN 0.101 nan 8.190 nan 0.000 0.476 284 E N 4.616 124.831 120.200 0.025 0.000 2.491 284 E HA 0.143 4.563 4.350 0.117 0.000 0.250 284 E C 1.060 177.669 176.600 0.014 0.000 1.061 284 E CA 0.658 57.070 56.400 0.020 0.000 0.942 284 E CB 0.068 29.782 29.700 0.024 0.000 0.957 284 E HN 1.058 nan 8.360 nan 0.000 0.480 285 G N 2.785 111.590 108.800 0.008 0.000 2.141 285 G HA2 -0.257 3.774 3.960 0.117 0.000 0.242 285 G HA3 -0.257 3.774 3.960 0.117 0.000 0.242 285 G C 0.352 175.248 174.900 -0.008 0.000 0.982 285 G CA 0.343 45.444 45.100 0.000 0.000 0.662 285 G HN 0.550 nan 8.290 nan 0.000 0.527 286 I N -1.989 118.579 120.570 -0.003 0.000 3.663 286 I HA 0.571 4.811 4.170 0.117 0.000 0.263 286 I C 1.951 178.067 176.117 -0.001 0.000 1.104 286 I CA 1.437 62.732 61.300 -0.008 0.000 1.426 286 I CB 0.017 38.017 38.000 -0.001 0.000 1.771 286 I HN 1.228 nan 8.210 nan 0.000 0.402 287 G N 0.439 109.244 108.800 0.009 0.000 2.955 287 G HA2 -0.177 3.854 3.960 0.117 0.000 0.230 287 G HA3 -0.177 3.854 3.960 0.117 0.000 0.230 287 G C -1.164 173.747 174.900 0.019 0.000 1.587 287 G CA -0.112 44.996 45.100 0.013 0.000 1.216 287 G HN 0.204 nan 8.290 nan 0.000 0.527 288 D N 1.356 121.767 120.400 0.019 0.000 2.392 288 D HA 0.572 5.282 4.640 0.117 0.000 0.228 288 D C 0.140 176.456 176.300 0.026 0.000 1.074 288 D CA 0.028 54.042 54.000 0.024 0.000 0.838 288 D CB 1.708 42.523 40.800 0.025 0.000 1.067 288 D HN 0.540 nan 8.370 nan 0.000 0.511 289 V N 1.256 121.189 119.914 0.031 0.000 2.715 289 V HA 0.472 4.663 4.120 0.117 0.000 0.310 289 V C -0.077 176.042 176.094 0.042 0.000 1.054 289 V CA -1.058 61.264 62.300 0.038 0.000 0.928 289 V CB 2.159 34.008 31.823 0.044 0.000 1.007 289 V HN 0.265 nan 8.190 nan 0.000 0.437 290 D N 2.127 122.555 120.400 0.047 0.000 2.198 290 D HA 0.562 5.272 4.640 0.117 0.000 0.245 290 D C 0.587 176.924 176.300 0.062 0.000 1.079 290 D CA -0.185 53.843 54.000 0.047 0.000 0.854 290 D CB 1.936 42.762 40.800 0.043 0.000 1.148 290 D HN 0.422 nan 8.370 nan 0.000 0.456 291 L N 1.118 122.380 121.223 0.065 0.000 2.362 291 L HA 0.254 4.665 4.340 0.117 0.000 0.204 291 L C 0.046 176.986 176.870 0.117 0.000 1.060 291 L CA 0.303 55.199 54.840 0.093 0.000 0.827 291 L CB 0.324 42.446 42.059 0.104 0.000 1.027 291 L HN 0.150 nan 8.230 nan 0.000 0.474 292 V N 0.266 120.230 119.914 0.084 0.000 2.623 292 V HA 0.489 4.679 4.120 0.117 0.000 0.304 292 V C -1.141 174.930 176.094 -0.038 0.000 1.054 292 V CA -0.617 61.737 62.300 0.090 0.000 0.882 292 V CB 1.767 33.653 31.823 0.104 0.000 1.002 292 V HN 0.191 nan 8.190 nan 0.000 0.424 293 N N 3.884 122.569 118.700 -0.024 0.000 2.699 293 N HA 0.433 5.243 4.740 0.117 0.000 0.271 293 N C -1.637 173.848 175.510 -0.041 0.000 1.216 293 N CA -0.337 52.645 53.050 -0.114 0.000 0.844 293 N CB 1.746 40.227 38.487 -0.010 0.000 1.462 293 N HN 0.784 nan 8.380 nan 0.000 0.555 294 Y N 0.719 120.887 120.300 -0.221 0.000 2.624 294 Y HA 0.685 5.305 4.550 0.117 0.000 0.334 294 Y C -1.841 173.961 175.900 -0.163 0.000 1.155 294 Y CA -1.276 56.712 58.100 -0.186 0.000 1.046 294 Y CB 0.620 38.847 38.460 -0.388 0.000 1.316 294 Y HN 0.060 nan 8.280 nan 0.000 0.457 295 F N 1.788 121.832 119.950 0.156 0.000 2.425 295 F HA 0.549 5.147 4.527 0.117 0.000 0.331 295 F C 0.132 176.021 175.800 0.147 0.000 1.085 295 F CA -0.517 57.575 58.000 0.153 0.000 1.028 295 F CB 1.759 40.800 39.000 0.068 0.000 1.177 295 F HN 0.592 nan 8.300 nan 0.000 0.487 296 E N 2.352 122.746 120.200 0.323 0.000 2.234 296 E HA 0.538 4.959 4.350 0.117 0.000 0.266 296 E C -1.950 174.758 176.600 0.180 0.000 0.877 296 E CA -0.483 56.030 56.400 0.189 0.000 0.758 296 E CB 2.127 31.974 29.700 0.245 0.000 1.170 296 E HN 0.404 nan 8.360 nan 0.000 0.415 297 V N 2.699 122.698 119.914 0.142 0.000 2.588 297 V HA 0.874 5.064 4.120 0.117 0.000 0.304 297 V C 0.299 176.530 176.094 0.229 0.000 1.042 297 V CA -0.295 62.120 62.300 0.193 0.000 0.877 297 V CB 1.651 33.606 31.823 0.219 0.000 0.996 297 V HN 0.772 nan 8.190 nan 0.000 0.425 298 G N 2.380 111.304 108.800 0.206 0.000 2.576 298 G HA2 0.879 4.910 3.960 0.117 0.000 0.290 298 G HA3 0.879 4.910 3.960 0.117 0.000 0.290 298 G C -1.471 173.536 174.900 0.179 0.000 1.442 298 G CA 0.052 45.277 45.100 0.209 0.000 0.792 298 G HN 1.194 nan 8.290 nan 0.000 0.491 299 A N -0.688 122.240 122.820 0.179 0.000 2.594 299 A HA 0.960 5.350 4.320 0.117 0.000 0.291 299 A C -0.710 176.959 177.584 0.142 0.000 1.105 299 A CA -0.582 51.550 52.037 0.158 0.000 0.694 299 A CB 1.913 21.017 19.000 0.172 0.000 1.291 299 A HN 1.218 nan 8.150 nan 0.000 0.410 300 T N 0.818 115.417 114.554 0.075 0.000 2.991 300 T HA 0.444 4.865 4.350 0.117 0.000 0.303 300 T C -1.674 172.941 174.700 -0.141 0.000 1.015 300 T CA -0.065 62.006 62.100 -0.047 0.000 1.007 300 T CB 0.808 69.536 68.868 -0.232 0.000 1.034 300 T HN 0.508 nan 8.240 nan 0.000 0.446 301 Y N 2.955 123.091 120.300 -0.273 0.000 2.367 301 Y HA 0.473 5.093 4.550 0.117 0.000 0.342 301 Y C -1.042 174.541 175.900 -0.528 0.000 0.979 301 Y CA -0.885 56.998 58.100 -0.363 0.000 1.161 301 Y CB 0.524 38.730 38.460 -0.424 0.000 1.155 301 Y HN 0.619 nan 8.280 nan 0.000 0.503 302 Y N 7.410 127.350 120.300 -0.601 0.000 2.594 302 Y HA 0.154 4.774 4.550 0.116 0.000 0.342 302 Y C 0.360 176.023 175.900 -0.394 0.000 1.010 302 Y CA -0.484 57.408 58.100 -0.346 0.000 1.270 302 Y CB -0.085 38.223 38.460 -0.254 0.000 1.125 302 Y HN 0.692 nan 8.280 nan 0.000 0.513 303 F N 1.061 121.114 119.950 0.171 0.000 2.126 303 F HA -0.221 4.376 4.527 0.117 0.000 0.299 303 F C 0.845 176.736 175.800 0.152 0.000 1.096 303 F CA 1.215 59.362 58.000 0.245 0.000 1.255 303 F CB -0.225 38.934 39.000 0.266 0.000 0.997 303 F HN 0.526 nan 8.300 nan 0.000 0.479 304 N N -1.806 117.091 118.700 0.328 0.000 3.441 304 N HA 0.084 4.894 4.740 0.117 0.000 0.313 304 N C -0.097 175.515 175.510 0.169 0.000 1.526 304 N CA -0.576 52.588 53.050 0.190 0.000 0.871 304 N CB 0.132 38.718 38.487 0.164 0.000 1.779 304 N HN -0.058 nan 8.380 nan 0.000 0.529 305 K N -0.893 119.555 120.400 0.080 0.000 2.442 305 K HA 0.069 4.459 4.320 0.117 0.000 0.198 305 K C -0.016 176.609 176.600 0.041 0.000 1.042 305 K CA 1.469 57.776 56.287 0.033 0.000 0.958 305 K CB -0.420 32.071 32.500 -0.015 0.000 0.766 305 K HN 0.468 nan 8.250 nan 0.000 0.474 306 N N -0.744 117.992 118.700 0.059 0.000 2.463 306 N HA 0.114 4.925 4.740 0.117 0.000 0.183 306 N C -0.359 175.136 175.510 -0.024 0.000 1.064 306 N CA -0.091 52.925 53.050 -0.056 0.000 0.879 306 N CB 0.449 38.914 38.487 -0.036 0.000 1.148 306 N HN 0.029 nan 8.380 nan 0.000 0.451 307 M N 0.625 120.331 119.600 0.176 0.000 2.465 307 M HA 0.476 5.026 4.480 0.117 0.000 0.316 307 M C -1.533 175.041 176.300 0.456 0.000 1.121 307 M CA -0.623 54.845 55.300 0.281 0.000 0.934 307 M CB 1.856 34.607 32.600 0.252 0.000 1.692 307 M HN 0.080 nan 8.290 nan 0.000 0.444 308 S N 0.914 116.880 115.700 0.443 0.000 2.567 308 S HA 0.938 5.479 4.470 0.117 0.000 0.270 308 S C -1.093 173.733 174.600 0.377 0.000 1.152 308 S CA -0.781 57.644 58.200 0.375 0.000 0.835 308 S CB 1.498 64.693 63.200 -0.008 0.000 1.115 308 S HN 0.834 nan 8.310 nan 0.000 0.459 309 T N -0.557 114.183 114.554 0.310 0.000 2.906 309 T HA 0.860 5.281 4.350 0.117 0.000 0.295 309 T C -1.320 173.481 174.700 0.169 0.000 1.075 309 T CA -0.843 61.377 62.100 0.199 0.000 1.005 309 T CB 1.361 70.379 68.868 0.249 0.000 1.136 309 T HN 1.633 nan 8.240 nan 0.000 0.498 310 Y N -1.473 118.864 120.300 0.061 0.000 2.558 310 Y HA 0.716 5.336 4.550 0.116 0.000 0.333 310 Y C -1.881 174.072 175.900 0.088 0.000 1.125 310 Y CA -1.629 56.497 58.100 0.043 0.000 1.039 310 Y CB 0.664 39.121 38.460 -0.004 0.000 1.331 310 Y HN 0.583 nan 8.280 nan 0.000 0.456 311 V N 2.398 122.484 119.914 0.287 0.000 2.555 311 V HA 0.560 4.751 4.120 0.117 0.000 0.302 311 V C -1.193 175.101 176.094 0.333 0.000 1.038 311 V CA -0.499 61.956 62.300 0.259 0.000 0.887 311 V CB 1.695 33.622 31.823 0.173 0.000 0.991 311 V HN 0.826 nan 8.190 nan 0.000 0.434 312 D N 2.139 122.758 120.400 0.364 0.000 2.575 312 D HA 0.293 5.004 4.640 0.117 0.000 0.250 312 D C -1.872 174.689 176.300 0.436 0.000 1.279 312 D CA -0.325 53.903 54.000 0.380 0.000 0.925 312 D CB 1.603 42.631 40.800 0.380 0.000 1.261 312 D HN 0.462 nan 8.370 nan 0.000 0.567 313 Y N 5.304 125.715 120.300 0.185 0.000 2.328 313 Y HA 0.444 5.064 4.550 0.117 0.000 0.337 313 Y C -1.026 174.884 175.900 0.016 0.000 0.966 313 Y CA -1.263 56.900 58.100 0.105 0.000 1.136 313 Y CB 0.653 39.170 38.460 0.094 0.000 1.170 313 Y HN 0.256 nan 8.280 nan 0.000 0.470 314 I N 8.441 128.845 120.570 -0.277 0.000 2.304 314 I HA 0.237 4.477 4.170 0.117 0.000 0.291 314 I C -0.177 175.547 176.117 -0.654 0.000 1.018 314 I CA -0.630 60.325 61.300 -0.575 0.000 1.260 314 I CB 0.968 38.432 38.000 -0.894 0.000 1.390 314 I HN 0.583 nan 8.210 nan 0.000 0.475 315 I N 6.158 126.414 120.570 -0.524 0.000 2.269 315 I HA 0.132 4.373 4.170 0.117 0.000 0.293 315 I C 0.574 176.633 176.117 -0.095 0.000 1.106 315 I CA -0.320 60.782 61.300 -0.329 0.000 1.248 315 I CB -0.046 37.820 38.000 -0.222 0.000 1.444 315 I HN 0.421 nan 8.210 nan 0.000 0.497 316 N N 5.606 124.238 118.700 -0.113 0.000 2.399 316 N HA 0.043 4.853 4.740 0.117 0.000 0.259 316 N C 0.884 176.417 175.510 0.037 0.000 1.160 316 N CA 0.098 53.116 53.050 -0.053 0.000 0.946 316 N CB 0.817 39.263 38.487 -0.069 0.000 1.156 316 N HN 0.410 nan 8.380 nan 0.000 0.489 317 Q N 2.488 122.340 119.800 0.087 0.000 2.472 317 Q HA 0.083 4.493 4.340 0.117 0.000 0.208 317 Q C 0.352 176.401 176.000 0.082 0.000 0.958 317 Q CA 0.152 56.020 55.803 0.108 0.000 0.932 317 Q CB 0.442 29.283 28.738 0.171 0.000 1.007 317 Q HN 0.609 nan 8.270 nan 0.000 0.508 318 I N 3.261 123.874 120.570 0.072 0.000 2.752 318 I HA -0.123 4.117 4.170 0.117 0.000 0.287 318 I C 0.626 176.785 176.117 0.070 0.000 1.188 318 I CA 0.216 61.560 61.300 0.073 0.000 1.427 318 I CB -0.018 38.033 38.000 0.084 0.000 1.365 318 I HN 0.180 nan 8.210 nan 0.000 0.585 319 D N 2.951 123.392 120.400 0.069 0.000 2.332 319 D HA 0.245 4.956 4.640 0.117 0.000 0.252 319 D C 0.682 177.026 176.300 0.074 0.000 1.050 319 D CA -0.662 53.377 54.000 0.065 0.000 0.970 319 D CB 0.954 41.788 40.800 0.057 0.000 1.141 319 D HN 0.358 nan 8.370 nan 0.000 0.485 320 S N -0.432 115.310 115.700 0.069 0.000 2.447 320 S HA -0.094 4.446 4.470 0.117 0.000 0.233 320 S C 0.241 174.901 174.600 0.100 0.000 1.006 320 S CA 0.867 59.114 58.200 0.079 0.000 0.957 320 S CB -0.319 62.921 63.200 0.066 0.000 0.773 320 S HN 0.534 nan 8.310 nan 0.000 0.507 321 D N 1.340 121.792 120.400 0.087 0.000 2.525 321 D HA 0.137 4.848 4.640 0.117 0.000 0.229 321 D C 0.024 176.375 176.300 0.085 0.000 1.202 321 D CA -0.157 53.895 54.000 0.086 0.000 0.828 321 D CB -0.126 40.701 40.800 0.046 0.000 1.008 321 D HN 0.131 nan 8.370 nan 0.000 0.493 322 N N 1.674 120.445 118.700 0.118 0.000 2.359 322 N HA -0.101 4.710 4.740 0.117 0.000 0.261 322 N C 1.211 176.812 175.510 0.151 0.000 1.267 322 N CA 0.327 53.448 53.050 0.120 0.000 0.864 322 N CB 0.793 39.357 38.487 0.129 0.000 1.063 322 N HN -0.029 nan 8.380 nan 0.000 0.474 323 K N 3.503 123.944 120.400 0.068 0.000 2.097 323 K HA -0.076 4.314 4.320 0.117 0.000 0.206 323 K C 1.491 178.157 176.600 0.110 0.000 1.049 323 K CA 1.052 57.333 56.287 -0.010 0.000 0.933 323 K CB 0.032 32.516 32.500 -0.026 0.000 0.717 323 K HN 0.611 nan 8.250 nan 0.000 0.442 324 L N -0.908 120.432 121.223 0.195 0.000 2.529 324 L HA 0.077 4.488 4.340 0.117 0.000 0.223 324 L C 1.062 178.110 176.870 0.297 0.000 1.113 324 L CA 0.517 55.498 54.840 0.235 0.000 0.861 324 L CB 0.144 42.276 42.059 0.122 0.000 1.012 324 L HN 0.371 nan 8.230 nan 0.000 0.461 325 G N 0.129 109.131 108.800 0.337 0.000 2.134 325 G HA2 -0.224 3.807 3.960 0.117 0.000 0.209 325 G HA3 -0.224 3.807 3.960 0.117 0.000 0.209 325 G C 0.173 175.105 174.900 0.053 0.000 0.993 325 G CA -0.155 45.020 45.100 0.125 0.000 0.669 325 G HN 0.034 nan 8.290 nan 0.000 0.519 326 V N 1.500 121.472 119.914 0.097 0.000 2.493 326 V HA 0.429 4.619 4.120 0.117 0.000 0.292 326 V C 1.725 177.868 176.094 0.081 0.000 1.016 326 V CA 0.556 62.905 62.300 0.083 0.000 1.097 326 V CB 0.691 32.575 31.823 0.102 0.000 0.947 326 V HN 0.922 nan 8.190 nan 0.000 0.479 327 G N 3.978 112.817 108.800 0.065 0.000 2.265 327 G HA2 0.174 4.204 3.960 0.117 0.000 0.240 327 G HA3 0.174 4.204 3.960 0.117 0.000 0.240 327 G C 0.966 175.921 174.900 0.090 0.000 1.270 327 G CA 0.331 45.471 45.100 0.065 0.000 0.901 327 G HN 1.058 nan 8.290 nan 0.000 0.507 328 S N 0.859 116.606 115.700 0.078 0.000 2.540 328 S HA 0.117 4.657 4.470 0.117 0.000 0.218 328 S C 0.321 174.961 174.600 0.067 0.000 0.977 328 S CA -0.274 57.972 58.200 0.076 0.000 0.918 328 S CB 0.375 63.618 63.200 0.072 0.000 0.806 328 S HN 0.470 nan 8.310 nan 0.000 0.496 329 D N 2.606 123.048 120.400 0.070 0.000 2.312 329 D HA 0.377 5.088 4.640 0.117 0.000 0.248 329 D C -0.603 175.735 176.300 0.063 0.000 1.086 329 D CA -0.184 53.857 54.000 0.069 0.000 0.948 329 D CB 0.900 41.745 40.800 0.075 0.000 1.162 329 D HN 0.218 nan 8.370 nan 0.000 0.446 330 D N -0.173 120.268 120.400 0.067 0.000 2.382 330 D HA 0.267 4.977 4.640 0.117 0.000 0.240 330 D C -0.246 176.113 176.300 0.098 0.000 1.146 330 D CA 0.511 54.546 54.000 0.059 0.000 0.897 330 D CB 0.641 41.538 40.800 0.161 0.000 1.197 330 D HN -0.000 nan 8.370 nan 0.000 0.432 331 T N 0.372 114.959 114.554 0.055 0.000 2.921 331 T HA 0.507 4.928 4.350 0.117 0.000 0.297 331 T C -0.871 173.917 174.700 0.147 0.000 1.013 331 T CA -0.695 61.451 62.100 0.078 0.000 0.990 331 T CB 1.300 70.152 68.868 -0.026 0.000 1.023 331 T HN 0.059 nan 8.240 nan 0.000 0.447 332 V N 1.659 121.732 119.914 0.266 0.000 2.555 332 V HA 0.922 5.113 4.120 0.117 0.000 0.302 332 V C -0.134 176.174 176.094 0.358 0.000 1.038 332 V CA -1.062 61.450 62.300 0.353 0.000 0.887 332 V CB 1.519 33.522 31.823 0.301 0.000 0.991 332 V HN 1.079 nan 8.190 nan 0.000 0.434 333 A N 3.913 126.950 122.820 0.362 0.000 2.330 333 A HA 0.876 5.266 4.320 0.117 0.000 0.313 333 A C -0.868 176.894 177.584 0.295 0.000 1.124 333 A CA -0.568 51.645 52.037 0.293 0.000 0.774 333 A CB 1.593 20.634 19.000 0.067 0.000 1.198 333 A HN 0.734 nan 8.150 nan 0.000 0.465 334 V N 1.654 121.731 119.914 0.272 0.000 2.513 334 V HA 0.833 5.024 4.120 0.117 0.000 0.299 334 V C 0.641 176.662 176.094 -0.123 0.000 1.035 334 V CA -0.014 62.349 62.300 0.104 0.000 0.889 334 V CB 1.781 33.747 31.823 0.238 0.000 0.988 334 V HN 1.224 nan 8.190 nan 0.000 0.440 335 G N 3.101 111.577 108.800 -0.539 0.000 2.620 335 G HA2 0.765 4.795 3.960 0.117 0.000 0.301 335 G HA3 0.765 4.795 3.960 0.117 0.000 0.301 335 G C -1.721 172.905 174.900 -0.457 0.000 1.347 335 G CA -0.595 44.060 45.100 -0.742 0.000 0.971 335 G HN 0.771 nan 8.290 nan 0.000 0.488 336 I N 1.539 121.989 120.570 -0.199 0.000 2.468 336 I HA 0.626 4.866 4.170 0.117 0.000 0.285 336 I C -1.260 174.871 176.117 0.024 0.000 1.039 336 I CA -0.801 60.475 61.300 -0.040 0.000 1.074 336 I CB 1.845 39.842 38.000 -0.004 0.000 1.228 336 I HN 0.253 nan 8.210 nan 0.000 0.436 337 V N 8.008 127.986 119.914 0.108 0.000 2.409 337 V HA 0.346 4.536 4.120 0.117 0.000 0.291 337 V C -0.996 175.205 176.094 0.179 0.000 1.020 337 V CA -0.622 61.757 62.300 0.131 0.000 0.848 337 V CB 1.467 33.392 31.823 0.170 0.000 0.990 337 V HN 0.624 nan 8.190 nan 0.000 0.430 338 Y N 5.474 125.818 120.300 0.073 0.000 2.341 338 Y HA 0.666 5.280 4.550 0.107 0.000 0.337 338 Y C 0.064 176.055 175.900 0.151 0.000 1.014 338 Y CA -0.341 57.822 58.100 0.105 0.000 1.111 338 Y CB 1.419 39.924 38.460 0.075 0.000 1.194 338 Y HN 0.754 nan 8.280 nan 0.000 0.462 339 Q N 5.892 125.327 119.800 -0.608 0.000 2.456 339 Q HA 0.656 5.066 4.340 0.117 0.000 0.283 339 Q C -1.827 173.934 176.000 -0.398 0.000 1.084 339 Q CA -0.923 54.700 55.803 -0.299 0.000 0.801 339 Q CB 2.901 31.573 28.738 -0.109 0.000 1.434 339 Q HN 0.643 nan 8.270 nan 0.000 0.419 340 F N 0.000 119.837 119.950 -0.188 0.000 2.286 340 F HA 0.000 4.578 4.527 0.084 0.000 0.279 340 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 340 F CB 0.000 39.069 39.000 0.115 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574