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 3h9g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSTEXN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKVVXXLYGS EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 D N 3.038 123.461 120.400 0.039 0.000 2.339 2 D HA 0.407 5.048 4.640 0.001 0.000 0.245 2 D C -1.289 175.014 176.300 0.005 0.000 1.115 2 D CA 0.513 54.583 54.000 0.117 0.000 0.917 2 D CB 1.021 41.872 40.800 0.085 0.000 1.192 2 D HN 0.383 nan 8.370 nan 0.000 0.428 3 Y N -0.106 120.325 120.300 0.219 0.000 2.536 3 Y HA 0.555 5.105 4.550 0.001 0.000 0.347 3 Y C -0.078 175.943 175.900 0.202 0.000 1.000 3 Y CA -0.917 57.265 58.100 0.137 0.000 1.051 3 Y CB 2.217 40.711 38.460 0.056 0.000 1.259 3 Y HN 0.209 nan 8.280 nan 0.000 0.468 4 I N 2.276 122.985 120.570 0.232 0.000 2.769 4 I HA 0.368 4.539 4.170 0.001 0.000 0.298 4 I C -1.710 174.478 176.117 0.118 0.000 1.128 4 I CA -1.156 60.263 61.300 0.198 0.000 1.031 4 I CB 1.587 39.663 38.000 0.126 0.000 1.235 4 I HN 0.525 nan 8.210 nan 0.000 0.423 5 L N 6.550 127.843 121.223 0.117 0.000 2.418 5 L HA 0.458 4.799 4.340 0.001 0.000 0.274 5 L C 0.590 177.417 176.870 -0.073 0.000 1.135 5 L CA 0.426 55.280 54.840 0.023 0.000 0.870 5 L CB 0.602 42.687 42.059 0.043 0.000 1.154 5 L HN 0.657 nan 8.230 nan 0.000 0.462 6 G N 4.753 113.423 108.800 -0.216 0.000 2.380 6 G HA2 0.050 4.010 3.960 0.001 0.000 0.242 6 G HA3 0.050 4.010 3.960 0.001 0.000 0.242 6 G C 0.726 175.305 174.900 -0.536 0.000 1.298 6 G CA -0.421 44.360 45.100 -0.532 0.000 0.878 6 G HN 0.822 nan 8.290 nan 0.000 0.542 7 R N 1.291 121.630 120.500 -0.269 0.000 2.189 7 R HA -0.102 4.238 4.340 0.001 0.000 0.223 7 R C 1.678 177.931 176.300 -0.080 0.000 1.092 7 R CA 1.311 57.348 56.100 -0.106 0.000 0.989 7 R CB -0.164 30.152 30.300 0.025 0.000 0.876 7 R HN 0.933 nan 8.270 nan 0.000 0.457 8 Y N 0.081 120.419 120.300 0.064 0.000 2.616 8 Y HA 0.072 4.623 4.550 0.001 0.000 0.296 8 Y C 0.929 176.854 175.900 0.041 0.000 1.154 8 Y CA -0.680 57.455 58.100 0.059 0.000 1.325 8 Y CB -0.743 37.761 38.460 0.074 0.000 1.007 8 Y HN -0.229 nan 8.280 nan 0.000 0.542 9 V N 1.531 121.311 119.914 -0.224 0.000 2.530 9 V HA 0.442 4.563 4.120 0.001 0.000 0.282 9 V C -0.319 175.704 176.094 -0.119 0.000 1.048 9 V CA -1.336 60.850 62.300 -0.190 0.000 0.997 9 V CB 0.902 32.535 31.823 -0.316 0.000 0.987 9 V HN 0.443 nan 8.190 nan 0.000 0.477 10 K N 4.830 125.169 120.400 -0.100 0.000 2.469 10 K HA 0.822 5.143 4.320 0.001 0.000 0.254 10 K C -1.439 175.141 176.600 -0.033 0.000 0.939 10 K CA -0.972 55.289 56.287 -0.043 0.000 0.812 10 K CB 2.637 35.140 32.500 0.004 0.000 1.301 10 K HN 0.626 nan 8.250 nan 0.000 0.433 11 I N 0.941 121.529 120.570 0.029 0.000 2.740 11 I HA 0.688 4.859 4.170 0.001 0.000 0.303 11 I C -0.997 175.236 176.117 0.193 0.000 1.044 11 I CA -1.026 60.351 61.300 0.129 0.000 1.064 11 I CB 2.289 40.356 38.000 0.112 0.000 1.249 11 I HN 0.927 nan 8.210 nan 0.000 0.433 12 A N 4.345 127.338 122.820 0.289 0.000 2.517 12 A HA 0.547 4.868 4.320 0.001 0.000 0.297 12 A C -0.824 176.877 177.584 0.196 0.000 1.050 12 A CA -0.656 51.514 52.037 0.221 0.000 0.694 12 A CB 1.533 20.594 19.000 0.102 0.000 1.277 12 A HN 0.750 nan 8.150 nan 0.000 0.400 13 R N 1.188 121.769 120.500 0.136 0.000 2.489 13 R HA 0.381 4.722 4.340 0.001 0.000 0.287 13 R C -1.593 174.689 176.300 -0.029 0.000 1.053 13 R CA 0.425 56.437 56.100 -0.147 0.000 1.036 13 R CB 0.254 30.548 30.300 -0.011 0.000 0.966 13 R HN 0.716 nan 8.270 nan 0.000 0.432 14 Y N 3.735 123.852 120.300 -0.305 0.000 2.479 14 Y HA 0.307 4.858 4.550 0.001 0.000 0.338 14 Y C 0.549 176.411 175.900 -0.063 0.000 1.055 14 Y CA 0.493 58.505 58.100 -0.148 0.000 1.023 14 Y CB 1.760 40.162 38.460 -0.097 0.000 1.287 14 Y HN 0.916 nan 8.280 nan 0.000 0.447 15 G N 2.649 111.150 108.800 -0.499 0.000 2.690 15 G HA2 -0.431 3.530 3.960 0.001 0.000 0.334 15 G HA3 -0.431 3.530 3.960 0.001 0.000 0.334 15 G C 1.230 176.062 174.900 -0.114 0.000 1.250 15 G CA 1.790 46.698 45.100 -0.319 0.000 0.994 15 G HN 1.480 nan 8.290 nan 0.000 0.549 16 S N -0.148 115.554 115.700 0.004 0.000 2.456 16 S HA 0.459 4.930 4.470 0.001 0.000 0.224 16 S C 1.849 176.382 174.600 -0.112 0.000 1.035 16 S CA 1.263 59.438 58.200 -0.042 0.000 0.940 16 S CB 0.274 63.466 63.200 -0.014 0.000 0.799 16 S HN 1.776 nan 8.310 nan 0.000 0.508 17 G N 0.715 109.401 108.800 -0.189 0.000 2.694 17 G HA2 0.661 4.622 3.960 0.001 0.000 0.212 17 G HA3 0.661 4.622 3.960 0.001 0.000 0.212 17 G C 0.225 174.494 174.900 -1.051 0.000 2.030 17 G CA -0.024 44.827 45.100 -0.416 0.000 0.731 17 G HN 1.056 nan 8.290 nan 0.000 0.795 18 G N -1.528 106.585 108.800 -1.146 0.000 2.356 18 G HA2 0.467 4.428 3.960 0.001 0.000 0.294 18 G HA3 0.467 4.428 3.960 0.001 0.000 0.294 18 G C -1.837 172.902 174.900 -0.268 0.000 1.423 18 G CA -0.898 43.527 45.100 -1.124 0.000 0.806 18 G HN 0.514 nan 8.290 nan 0.000 0.527 19 L N 0.050 121.315 121.223 0.070 0.000 2.307 19 L HA 0.689 5.030 4.340 0.001 0.000 0.282 19 L C -0.121 176.920 176.870 0.285 0.000 1.051 19 L CA -1.091 53.857 54.840 0.180 0.000 0.804 19 L CB 1.826 43.896 42.059 0.018 0.000 1.197 19 L HN 0.267 nan 8.230 nan 0.000 0.431 20 V N 2.058 122.116 119.914 0.240 0.000 2.409 20 V HA 0.869 4.990 4.120 0.001 0.000 0.291 20 V C 0.419 176.432 176.094 -0.134 0.000 1.020 20 V CA -0.296 62.053 62.300 0.082 0.000 0.848 20 V CB 0.849 32.787 31.823 0.192 0.000 0.990 20 V HN 1.014 nan 8.190 nan 0.000 0.430 21 G N 3.534 112.146 108.800 -0.312 0.000 2.699 21 G HA2 0.362 4.322 3.960 0.001 0.000 0.686 21 G HA3 0.362 4.322 3.960 0.001 0.000 0.686 21 G C -0.206 174.689 174.900 -0.007 0.000 1.301 21 G CA -0.403 44.532 45.100 -0.275 0.000 0.816 21 G HN 1.347 nan 8.290 nan 0.000 0.595 22 G N -0.729 108.110 108.800 0.066 0.000 2.482 22 G HA2 1.041 5.002 3.960 0.001 0.000 0.317 22 G HA3 1.041 5.002 3.960 0.001 0.000 0.317 22 G C 0.681 175.648 174.900 0.111 0.000 1.241 22 G CA 1.166 46.313 45.100 0.078 0.000 0.967 22 G HN 2.720 nan 8.290 nan 0.000 0.482 23 G N 0.047 108.900 108.800 0.088 0.000 2.512 23 G HA2 0.286 4.247 3.960 0.001 0.000 0.210 23 G HA3 0.286 4.247 3.960 0.001 0.000 0.210 23 G C 1.229 176.184 174.900 0.092 0.000 1.295 23 G CA 0.294 45.449 45.100 0.091 0.000 0.934 23 G HN 1.763 nan 8.290 nan 0.000 0.554 24 G N -0.303 108.552 108.800 0.093 0.000 2.479 24 G HA2 -0.023 3.938 3.960 0.001 0.000 0.220 24 G HA3 -0.023 3.938 3.960 0.001 0.000 0.220 24 G C 1.365 176.315 174.900 0.083 0.000 1.115 24 G CA 1.660 46.814 45.100 0.090 0.000 0.757 24 G HN 0.629 nan 8.290 nan 0.000 0.560 25 K N 0.735 121.190 120.400 0.091 0.000 2.444 25 K HA 0.077 4.397 4.320 0.001 0.000 0.193 25 K C 0.624 177.366 176.600 0.238 0.000 1.024 25 K CA -0.238 56.118 56.287 0.116 0.000 1.077 25 K CB 0.238 32.799 32.500 0.101 0.000 0.833 25 K HN 0.464 nan 8.250 nan 0.000 0.517 26 E N 2.304 122.612 120.200 0.181 0.000 2.585 26 E HA -0.099 4.252 4.350 0.001 0.000 0.252 26 E C -0.518 176.195 176.600 0.190 0.000 0.981 26 E CA 0.458 56.957 56.400 0.166 0.000 0.943 26 E CB 0.409 30.158 29.700 0.083 0.000 0.923 26 E HN 0.016 nan 8.360 nan 0.000 0.486 27 Q N 3.763 123.717 119.800 0.256 0.000 2.333 27 Q HA 0.110 4.451 4.340 0.001 0.000 0.265 27 Q C -1.163 175.007 176.000 0.282 0.000 0.989 27 Q CA -0.677 55.302 55.803 0.294 0.000 0.842 27 Q CB 1.561 30.573 28.738 0.456 0.000 1.262 27 Q HN 0.545 nan 8.270 nan 0.000 0.451 28 Y N 2.915 123.285 120.300 0.116 0.000 2.518 28 Y HA 0.308 4.859 4.550 0.000 0.000 0.344 28 Y C -0.809 175.145 175.900 0.089 0.000 0.982 28 Y CA -0.810 57.339 58.100 0.081 0.000 1.234 28 Y CB 0.730 39.235 38.460 0.076 0.000 1.114 28 Y HN 0.361 nan 8.280 nan 0.000 0.515 29 V N 6.935 126.653 119.914 -0.328 0.000 2.385 29 V HA 0.414 4.534 4.120 0.001 0.000 0.269 29 V C 0.769 176.460 176.094 -0.673 0.000 1.043 29 V CA 0.860 62.935 62.300 -0.375 0.000 0.906 29 V CB 0.458 32.213 31.823 -0.113 0.000 0.995 29 V HN 0.998 nan 8.190 nan 0.000 0.467 30 E N 4.807 124.597 120.200 -0.683 0.000 2.216 30 E HA -0.043 4.308 4.350 0.001 0.000 0.192 30 E C 1.155 177.621 176.600 -0.224 0.000 0.988 30 E CA 0.786 56.865 56.400 -0.535 0.000 0.834 30 E CB -0.130 29.389 29.700 -0.302 0.000 0.772 30 E HN 0.771 nan 8.360 nan 0.000 0.479 31 N N 1.147 119.755 118.700 -0.152 0.000 2.401 31 N HA 0.082 4.822 4.740 0.001 0.000 0.255 31 N C 0.957 176.470 175.510 0.005 0.000 1.110 31 N CA -0.126 52.889 53.050 -0.060 0.000 0.949 31 N CB 0.900 39.359 38.487 -0.046 0.000 1.110 31 N HN 0.328 nan 8.380 nan 0.000 0.490 32 L N 4.717 125.956 121.223 0.027 0.000 2.013 32 L HA -0.245 4.096 4.340 0.001 0.000 0.212 32 L C 2.389 179.350 176.870 0.151 0.000 1.073 32 L CA 1.932 56.841 54.840 0.116 0.000 0.753 32 L CB -0.544 41.562 42.059 0.077 0.000 0.890 32 L HN 0.553 nan 8.230 nan 0.000 0.432 33 V N -0.936 119.021 119.914 0.072 0.000 2.490 33 V HA -0.287 3.834 4.120 0.001 0.000 0.250 33 V C 2.339 178.449 176.094 0.027 0.000 1.061 33 V CA 2.366 64.693 62.300 0.045 0.000 1.064 33 V CB -0.469 31.366 31.823 0.021 0.000 0.670 33 V HN 0.381 nan 8.190 nan 0.000 0.461 34 L N -1.504 119.732 121.223 0.022 0.000 2.044 34 L HA -0.010 4.331 4.340 0.001 0.000 0.205 34 L C 2.241 179.099 176.870 -0.020 0.000 1.075 34 L CA 2.225 57.050 54.840 -0.025 0.000 0.747 34 L CB -0.740 41.284 42.059 -0.059 0.000 0.903 34 L HN 0.676 nan 8.230 nan 0.000 0.435 35 W N 1.181 122.396 121.300 -0.141 0.000 2.315 35 W HA -0.267 4.394 4.660 0.002 0.000 0.323 35 W C 2.425 178.895 176.519 -0.081 0.000 1.233 35 W CA 2.501 59.770 57.345 -0.126 0.000 1.267 35 W CB -0.385 29.020 29.460 -0.092 0.000 1.160 35 W HN 0.264 nan 8.180 nan 0.000 0.474 36 E N -0.355 119.792 120.200 -0.088 0.000 2.097 36 E HA -0.283 4.068 4.350 0.001 0.000 0.196 36 E C 1.862 178.316 176.600 -0.244 0.000 1.000 36 E CA 1.612 57.849 56.400 -0.273 0.000 0.804 36 E CB -0.481 29.186 29.700 -0.055 0.000 0.740 36 E HN 0.297 nan 8.360 nan 0.000 0.454 37 N N 0.514 119.133 118.700 -0.137 0.000 2.244 37 N HA -0.106 4.635 4.740 0.001 0.000 0.183 37 N C 1.786 177.225 175.510 -0.119 0.000 1.016 37 N CA 0.787 53.780 53.050 -0.095 0.000 0.866 37 N CB -0.094 38.366 38.487 -0.045 0.000 0.980 37 N HN 0.221 nan 8.380 nan 0.000 0.430 38 I N 0.599 121.053 120.570 -0.193 0.000 2.252 38 I HA -0.212 3.959 4.170 0.001 0.000 0.245 38 I C 2.184 178.203 176.117 -0.163 0.000 1.102 38 I CA 0.729 61.922 61.300 -0.178 0.000 1.385 38 I CB -0.212 37.638 38.000 -0.251 0.000 1.064 38 I HN 0.078 nan 8.210 nan 0.000 0.414 39 I N 0.249 120.631 120.570 -0.314 0.000 2.315 39 I HA -0.216 3.954 4.170 0.001 0.000 0.248 39 I C 2.254 178.309 176.117 -0.105 0.000 1.117 39 I CA 1.669 62.809 61.300 -0.267 0.000 1.404 39 I CB -0.448 37.260 38.000 -0.486 0.000 1.071 39 I HN -0.005 nan 8.210 nan 0.000 0.419 40 K N 0.456 120.785 120.400 -0.118 0.000 2.057 40 K HA -0.117 4.204 4.320 0.001 0.000 0.207 40 K C 2.014 178.674 176.600 0.099 0.000 1.049 40 K CA 2.176 58.442 56.287 -0.036 0.000 0.931 40 K CB -0.480 31.988 32.500 -0.053 0.000 0.714 40 K HN 0.463 nan 8.250 nan 0.000 0.440 41 T N 1.025 115.626 114.554 0.079 0.000 2.737 41 T HA -0.116 4.234 4.350 0.001 0.000 0.265 41 T C 2.025 176.868 174.700 0.239 0.000 1.038 41 T CA 1.245 63.411 62.100 0.110 0.000 1.144 41 T CB -0.289 68.522 68.868 -0.095 0.000 0.866 41 T HN 0.305 nan 8.240 nan 0.000 0.434 42 A N 1.032 123.958 122.820 0.176 0.000 1.873 42 A HA -0.183 4.138 4.320 0.001 0.000 0.218 42 A C 2.073 179.797 177.584 0.233 0.000 1.193 42 A CA 1.969 54.130 52.037 0.206 0.000 0.629 42 A CB -1.345 17.699 19.000 0.074 0.000 0.826 42 A HN 0.589 nan 8.150 nan 0.000 0.447 43 Y N 0.427 120.753 120.300 0.044 0.000 2.139 43 Y HA -0.354 4.197 4.550 0.001 0.000 0.282 43 Y C 2.457 178.364 175.900 0.013 0.000 1.179 43 Y CA 1.806 59.915 58.100 0.015 0.000 1.161 43 Y CB -0.697 37.750 38.460 -0.022 0.000 0.970 43 Y HN 0.397 nan 8.280 nan 0.000 0.511 44 C N -0.287 119.085 119.300 0.119 0.000 2.430 44 C HA -0.100 4.361 4.460 0.001 0.000 0.288 44 C C 1.745 176.524 174.990 -0.352 0.000 1.448 44 C CA 0.666 59.607 59.018 -0.129 0.000 1.784 44 C CB -2.037 25.620 27.740 -0.139 0.000 1.776 44 C HN 0.522 nan 8.230 nan 0.000 0.547 45 F N -0.588 119.387 119.950 0.042 0.000 2.654 45 F HA 0.345 4.873 4.527 0.001 0.000 0.303 45 F C 1.643 177.438 175.800 -0.008 0.000 1.099 45 F CA -0.247 57.786 58.000 0.054 0.000 1.270 45 F CB -0.554 38.508 39.000 0.104 0.000 1.024 45 F HN 0.099 nan 8.300 nan 0.000 0.548 46 I N 0.004 120.583 120.570 0.017 0.000 2.208 46 I HA -0.203 3.968 4.170 0.001 0.000 0.245 46 I C 1.453 177.565 176.117 -0.007 0.000 1.097 46 I CA 1.279 62.553 61.300 -0.043 0.000 1.363 46 I CB -0.344 37.544 38.000 -0.186 0.000 1.051 46 I HN 0.136 nan 8.210 nan 0.000 0.413 47 T N -0.776 113.768 114.554 -0.018 0.000 2.907 47 T HA 0.350 4.701 4.350 0.001 0.000 0.284 47 T C -2.517 172.232 174.700 0.081 0.000 1.004 47 T CA -2.264 59.843 62.100 0.012 0.000 1.063 47 T CB 1.352 70.205 68.868 -0.024 0.000 0.992 47 T HN -0.118 nan 8.240 nan 0.000 0.483 48 P HA 0.268 nan 4.420 nan 0.000 0.269 48 P C -0.912 176.477 177.300 0.148 0.000 1.252 48 P CA -0.174 63.010 63.100 0.140 0.000 0.780 48 P CB 0.228 31.984 31.700 0.093 0.000 0.829 49 S N 1.468 117.319 115.700 0.252 0.000 2.548 49 S HA 0.411 4.882 4.470 0.001 0.000 0.276 49 S C 0.066 174.895 174.600 0.381 0.000 1.129 49 S CA -0.693 57.634 58.200 0.211 0.000 0.931 49 S CB 1.272 64.507 63.200 0.058 0.000 1.068 49 S HN 0.535 nan 8.310 nan 0.000 0.480 50 S N 1.748 117.616 115.700 0.281 0.000 2.587 50 S HA 0.142 4.613 4.470 0.001 0.000 0.260 50 S C 0.933 175.779 174.600 0.410 0.000 1.353 50 S CA -0.295 58.121 58.200 0.360 0.000 0.995 50 S CB -0.089 63.244 63.200 0.222 0.000 0.912 50 S HN 0.764 nan 8.310 nan 0.000 0.568 51 Y N 1.797 122.268 120.300 0.285 0.000 2.097 51 Y HA -0.212 4.338 4.550 0.001 0.000 0.282 51 Y C 2.872 178.813 175.900 0.069 0.000 1.152 51 Y CA 2.748 60.947 58.100 0.165 0.000 1.136 51 Y CB -1.142 37.233 38.460 -0.142 0.000 0.975 51 Y HN 0.940 nan 8.280 nan 0.000 0.498 52 T N -1.668 112.960 114.554 0.123 0.000 2.812 52 T HA -0.094 4.256 4.350 0.001 0.000 0.264 52 T C 2.109 176.722 174.700 -0.145 0.000 1.042 52 T CA 1.149 63.223 62.100 -0.044 0.000 1.140 52 T CB -1.126 67.772 68.868 0.049 0.000 0.870 52 T HN 0.381 nan 8.240 nan 0.000 0.445 53 A N 2.275 125.058 122.820 -0.062 0.000 1.883 53 A HA 0.197 4.517 4.320 0.001 0.000 0.217 53 A C 2.861 180.342 177.584 -0.171 0.000 1.186 53 A CA 2.337 54.324 52.037 -0.083 0.000 0.624 53 A CB -1.532 17.458 19.000 -0.016 0.000 0.822 53 A HN 0.798 nan 8.150 nan 0.000 0.444 54 A N -0.623 122.063 122.820 -0.223 0.000 1.902 54 A HA -0.031 4.289 4.320 0.001 0.000 0.217 54 A C 2.150 179.462 177.584 -0.453 0.000 1.181 54 A CA 1.735 53.538 52.037 -0.388 0.000 0.623 54 A CB -0.655 17.848 19.000 -0.830 0.000 0.818 54 A HN 0.875 nan 8.150 nan 0.000 0.443 55 L N 0.230 121.032 121.223 -0.702 0.000 2.131 55 L HA -0.142 4.199 4.340 0.001 0.000 0.210 55 L C 1.921 178.407 176.870 -0.640 0.000 1.092 55 L CA 2.298 56.408 54.840 -1.218 0.000 0.759 55 L CB -0.583 40.679 42.059 -1.329 0.000 0.903 55 L HN 0.503 nan 8.230 nan 0.000 0.435 56 E N -1.046 118.920 120.200 -0.390 0.000 2.409 56 E HA -0.149 4.202 4.350 0.001 0.000 0.198 56 E C 1.495 177.979 176.600 -0.192 0.000 1.024 56 E CA 1.215 57.470 56.400 -0.243 0.000 0.861 56 E CB -0.106 29.496 29.700 -0.164 0.000 0.788 56 E HN 0.757 nan 8.360 nan 0.000 0.521 57 T N -2.672 111.759 114.554 -0.205 0.000 3.069 57 T HA 0.380 4.731 4.350 0.001 0.000 0.252 57 T C 0.536 175.179 174.700 -0.095 0.000 1.053 57 T CA -0.177 61.852 62.100 -0.118 0.000 0.964 57 T CB 0.548 69.368 68.868 -0.080 0.000 1.005 57 T HN 0.042 nan 8.240 nan 0.000 0.532 58 A N 1.599 124.318 122.820 -0.169 0.000 2.331 58 A HA 0.574 4.895 4.320 0.001 0.000 0.283 58 A C 0.543 178.072 177.584 -0.093 0.000 1.142 58 A CA -0.800 51.178 52.037 -0.099 0.000 0.812 58 A CB 0.281 19.202 19.000 -0.132 0.000 1.074 58 A HN 0.375 nan 8.150 nan 0.000 0.497 59 N N 1.628 120.300 118.700 -0.046 0.000 2.451 59 N HA 0.238 4.978 4.740 0.001 0.000 0.264 59 N C -0.485 175.008 175.510 -0.028 0.000 1.167 59 N CA 0.282 53.303 53.050 -0.048 0.000 0.898 59 N CB 0.016 38.473 38.487 -0.050 0.000 1.176 59 N HN 0.782 nan 8.380 nan 0.000 0.507 60 I N -3.149 117.414 120.570 -0.011 0.000 3.042 60 I HA 0.641 4.812 4.170 0.001 0.000 0.310 60 I C -2.629 173.497 176.117 0.016 0.000 1.117 60 I CA -2.524 58.787 61.300 0.018 0.000 1.003 60 I CB 1.171 39.207 38.000 0.061 0.000 1.228 60 I HN -0.285 nan 8.210 nan 0.000 0.443 61 P HA 0.028 nan 4.420 nan 0.000 0.266 61 P C 0.462 177.800 177.300 0.064 0.000 1.193 61 P CA -0.016 63.102 63.100 0.031 0.000 0.770 61 P CB 0.585 32.308 31.700 0.039 0.000 0.836 62 E N 2.377 122.601 120.200 0.039 0.000 2.118 62 E HA -0.240 4.111 4.350 0.001 0.000 0.195 62 E C 2.038 178.744 176.600 0.176 0.000 0.992 62 E CA 2.094 58.536 56.400 0.070 0.000 0.804 62 E CB -0.029 29.693 29.700 0.037 0.000 0.741 62 E HN 0.478 nan 8.360 nan 0.000 0.458 63 K N 1.214 121.690 120.400 0.126 0.000 2.097 63 K HA -0.135 4.185 4.320 0.001 0.000 0.205 63 K C 1.680 178.366 176.600 0.142 0.000 1.050 63 K CA 1.627 57.990 56.287 0.126 0.000 0.938 63 K CB -0.597 31.950 32.500 0.078 0.000 0.718 63 K HN 0.117 nan 8.250 nan 0.000 0.442 64 D N -0.913 119.567 120.400 0.133 0.000 2.149 64 D HA -0.041 4.599 4.640 0.001 0.000 0.201 64 D C 1.754 178.156 176.300 0.170 0.000 0.972 64 D CA 0.918 54.989 54.000 0.119 0.000 0.835 64 D CB -0.131 40.720 40.800 0.085 0.000 0.966 64 D HN 0.427 nan 8.370 nan 0.000 0.476 65 F N 2.023 122.016 119.950 0.070 0.000 2.134 65 F HA -0.205 4.323 4.527 0.001 0.000 0.299 65 F C 2.453 178.384 175.800 0.220 0.000 1.097 65 F CA 1.160 59.216 58.000 0.093 0.000 1.264 65 F CB 0.006 39.001 39.000 -0.008 0.000 1.001 65 F HN -0.180 nan 8.300 nan 0.000 0.479 66 S N 0.384 116.321 115.700 0.395 0.000 2.356 66 S HA -0.196 4.275 4.470 0.001 0.000 0.223 66 S C 1.856 176.603 174.600 0.246 0.000 1.032 66 S CA 1.209 59.628 58.200 0.365 0.000 1.005 66 S CB -0.552 62.815 63.200 0.277 0.000 0.867 66 S HN 0.469 nan 8.310 nan 0.000 0.449 67 N N 0.913 119.711 118.700 0.164 0.000 2.043 67 N HA -0.107 4.634 4.740 0.001 0.000 0.193 67 N C 1.900 177.478 175.510 0.112 0.000 1.037 67 N CA 1.503 54.622 53.050 0.115 0.000 0.851 67 N CB -0.448 38.082 38.487 0.071 0.000 1.027 67 N HN 0.367 nan 8.380 nan 0.000 0.422 68 C N 0.331 119.670 119.300 0.065 0.000 2.422 68 C HA -0.092 4.369 4.460 0.001 0.000 0.279 68 C C 2.540 177.572 174.990 0.070 0.000 1.305 68 C CA -0.012 59.027 59.018 0.034 0.000 1.757 68 C CB -1.572 26.142 27.740 -0.045 0.000 1.962 68 C HN 0.414 nan 8.230 nan 0.000 0.499 69 F N 2.493 122.359 119.950 -0.141 0.000 2.146 69 F HA -0.066 4.462 4.527 0.001 0.000 0.298 69 F C 2.604 178.329 175.800 -0.125 0.000 1.096 69 F CA 2.237 60.120 58.000 -0.194 0.000 1.275 69 F CB -0.483 38.424 39.000 -0.155 0.000 1.008 69 F HN 0.113 nan 8.300 nan 0.000 0.480 70 R N 0.546 121.087 120.500 0.069 0.000 2.073 70 R HA -0.182 4.159 4.340 0.001 0.000 0.234 70 R C 2.163 178.383 176.300 -0.133 0.000 1.134 70 R CA 1.783 57.854 56.100 -0.048 0.000 0.952 70 R CB -2.390 27.958 30.300 0.080 0.000 0.850 70 R HN 0.601 nan 8.270 nan 0.000 0.433 71 F N 1.262 121.120 119.950 -0.153 0.000 2.069 71 F HA -0.141 4.387 4.527 0.001 0.000 0.298 71 F C 2.106 177.789 175.800 -0.196 0.000 1.113 71 F CA 2.057 59.972 58.000 -0.141 0.000 1.214 71 F CB -0.231 38.737 39.000 -0.054 0.000 0.978 71 F HN 0.137 nan 8.300 nan 0.000 0.474 72 L N 0.372 121.557 121.223 -0.063 0.000 2.046 72 L HA -0.228 4.113 4.340 0.001 0.000 0.208 72 L C 2.633 179.247 176.870 -0.428 0.000 1.077 72 L CA 1.819 56.568 54.840 -0.152 0.000 0.747 72 L CB -0.759 41.263 42.059 -0.061 0.000 0.896 72 L HN 0.156 nan 8.230 nan 0.000 0.432 73 K N 0.266 120.319 120.400 -0.579 0.000 2.097 73 K HA -0.178 4.143 4.320 0.001 0.000 0.205 73 K C 1.945 178.237 176.600 -0.513 0.000 1.050 73 K CA 1.281 57.237 56.287 -0.552 0.000 0.938 73 K CB 0.073 32.114 32.500 -0.764 0.000 0.718 73 K HN 0.327 nan 8.250 nan 0.000 0.442 74 E N 0.219 120.073 120.200 -0.576 0.000 2.110 74 E HA -0.130 4.220 4.350 0.001 0.000 0.193 74 E C 1.242 177.168 176.600 -1.124 0.000 0.988 74 E CA 0.833 56.827 56.400 -0.676 0.000 0.804 74 E CB 0.040 29.456 29.700 -0.472 0.000 0.745 74 E HN 0.355 nan 8.360 nan 0.000 0.458 75 N N 0.008 118.006 118.700 -1.171 0.000 2.336 75 N HA -0.007 4.734 4.740 0.001 0.000 0.189 75 N C -0.452 174.315 175.510 -1.240 0.000 1.113 75 N CA 0.219 52.421 53.050 -1.413 0.000 0.858 75 N CB 0.415 37.780 38.487 -1.871 0.000 0.970 75 N HN 0.065 nan 8.380 nan 0.000 0.471 76 F N -1.382 118.265 119.950 -0.506 0.000 3.057 76 F HA -0.243 4.284 4.527 0.001 0.000 0.287 76 F C 0.752 176.539 175.800 -0.022 0.000 0.834 76 F CA -0.165 57.709 58.000 -0.210 0.000 1.147 76 F CB -2.842 36.090 39.000 -0.114 0.000 1.245 76 F HN 0.010 nan 8.300 nan 0.000 0.509 77 F N 0.301 120.249 119.950 -0.004 0.000 2.259 77 F HA 0.114 4.641 4.527 0.001 0.000 0.298 77 F C 1.762 177.492 175.800 -0.116 0.000 1.088 77 F CA 0.664 58.631 58.000 -0.055 0.000 1.358 77 F CB -0.349 38.582 39.000 -0.114 0.000 1.040 77 F HN 0.142 nan 8.300 nan 0.000 0.505 78 I N -0.467 120.117 120.570 0.023 0.000 2.562 78 I HA 0.625 4.795 4.170 0.001 0.000 0.301 78 I C -0.486 175.661 176.117 0.050 0.000 1.003 78 I CA -1.236 60.028 61.300 -0.060 0.000 1.127 78 I CB 2.150 39.936 38.000 -0.356 0.000 1.304 78 I HN -0.025 nan 8.210 nan 0.000 0.446 79 I N 0.904 121.540 120.570 0.110 0.000 2.994 79 I HA 0.678 4.848 4.170 0.001 0.000 0.306 79 I C -2.855 173.149 176.117 -0.189 0.000 1.195 79 I CA -2.777 58.557 61.300 0.057 0.000 1.001 79 I CB 1.895 39.981 38.000 0.145 0.000 1.244 79 I HN 0.254 nan 8.210 nan 0.000 0.437 80 P HA 0.012 nan 4.420 nan 0.000 0.261 80 P C 0.888 177.916 177.300 -0.453 0.000 1.173 80 P CA 0.510 63.086 63.100 -0.872 0.000 0.760 80 P CB 0.713 31.622 31.700 -1.319 0.000 0.783 81 G N 2.661 111.298 108.800 -0.273 0.000 2.432 81 G HA2 -0.318 3.642 3.960 0.001 0.000 0.219 81 G HA3 -0.318 3.642 3.960 0.001 0.000 0.219 81 G C 1.626 176.527 174.900 0.000 0.000 1.135 81 G CA 1.035 46.097 45.100 -0.063 0.000 0.767 81 G HN 0.564 nan 8.290 nan 0.000 0.550 82 E N 0.664 120.851 120.200 -0.021 0.000 2.097 82 E HA -0.240 4.111 4.350 0.001 0.000 0.196 82 E C 2.102 178.838 176.600 0.227 0.000 1.000 82 E CA 1.432 57.888 56.400 0.093 0.000 0.804 82 E CB -0.979 28.781 29.700 0.099 0.000 0.740 82 E HN 0.534 nan 8.360 nan 0.000 0.454 83 Y N 0.388 120.677 120.300 -0.018 0.000 2.384 83 Y HA -0.064 4.486 4.550 0.001 0.000 0.289 83 Y C 2.127 178.055 175.900 0.047 0.000 1.152 83 Y CA 1.194 59.288 58.100 -0.011 0.000 1.258 83 Y CB -0.721 37.727 38.460 -0.021 0.000 0.979 83 Y HN 0.354 nan 8.280 nan 0.000 0.549 84 N N 0.007 118.843 118.700 0.225 0.000 2.236 84 N HA -0.027 4.713 4.740 0.001 0.000 0.196 84 N C -0.700 174.913 175.510 0.171 0.000 1.114 84 N CA 0.013 53.181 53.050 0.195 0.000 0.859 84 N CB -0.112 38.469 38.487 0.156 0.000 0.982 84 N HN -0.041 nan 8.380 nan 0.000 0.493 85 N N 0.398 119.193 118.700 0.158 0.000 2.399 85 N HA 0.153 4.894 4.740 0.001 0.000 0.259 85 N C -1.044 174.565 175.510 0.166 0.000 1.160 85 N CA 0.350 53.480 53.050 0.133 0.000 0.946 85 N CB 0.977 39.528 38.487 0.106 0.000 1.156 85 N HN 0.030 nan 8.380 nan 0.000 0.489 86 S N -0.390 115.398 115.700 0.148 0.000 2.611 86 S HA 0.501 4.972 4.470 0.001 0.000 0.268 86 S C 1.379 176.020 174.600 0.069 0.000 1.156 86 S CA -0.193 58.092 58.200 0.141 0.000 0.817 86 S CB 0.730 64.055 63.200 0.209 0.000 1.122 86 S HN 0.607 nan 8.310 nan 0.000 0.466 87 T N 0.327 114.901 114.554 0.034 0.000 2.803 87 T HA 0.304 4.655 4.350 0.001 0.000 0.269 87 T C 0.954 175.647 174.700 -0.011 0.000 1.052 87 T CA 3.173 65.275 62.100 0.003 0.000 1.136 87 T CB -1.490 67.366 68.868 -0.020 0.000 0.864 87 T HN 1.506 nan 8.240 nan 0.000 0.467 91 R N 2.005 122.263 120.500 -0.403 0.000 2.139 91 R HA -0.137 4.204 4.340 0.001 0.000 0.243 91 R C 0.185 176.180 176.300 -0.508 0.000 1.145 91 R CA 1.587 57.394 56.100 -0.489 0.000 0.976 91 R CB -0.460 29.467 30.300 -0.621 0.000 0.866 91 R HN 0.482 nan 8.270 nan 0.000 0.449 92 Y N 1.765 121.899 120.300 -0.277 0.000 2.470 92 Y HA 0.281 4.832 4.550 0.001 0.000 0.302 92 Y C 1.927 177.561 175.900 -0.444 0.000 1.194 92 Y CA -0.354 57.570 58.100 -0.293 0.000 1.271 92 Y CB 0.153 38.501 38.460 -0.187 0.000 1.092 92 Y HN 0.050 nan 8.280 nan 0.000 0.513 93 S N 0.381 115.892 115.700 -0.314 0.000 2.380 93 S HA -0.271 4.200 4.470 0.001 0.000 0.229 93 S C 2.200 176.780 174.600 -0.032 0.000 1.050 93 S CA 1.627 59.703 58.200 -0.207 0.000 1.100 93 S CB -0.105 63.021 63.200 -0.124 0.000 0.984 93 S HN 0.452 nan 8.310 nan 0.000 0.434 94 R N 1.266 121.751 120.500 -0.026 0.000 2.115 94 R HA 0.094 4.435 4.340 0.001 0.000 0.230 94 R C 1.957 178.238 176.300 -0.031 0.000 1.111 94 R CA 0.969 57.069 56.100 -0.000 0.000 0.976 94 R CB -1.240 29.054 30.300 -0.011 0.000 0.870 94 R HN 0.588 nan 8.270 nan 0.000 0.445 95 N N -0.069 118.593 118.700 -0.063 0.000 2.120 95 N HA -0.144 4.596 4.740 0.001 0.000 0.188 95 N C 1.479 176.717 175.510 -0.453 0.000 1.024 95 N CA 0.898 53.772 53.050 -0.295 0.000 0.852 95 N CB -0.178 38.223 38.487 -0.143 0.000 1.003 95 N HN 0.030 nan 8.380 nan 0.000 0.424 96 F N 1.511 121.297 119.950 -0.274 0.000 2.134 96 F HA -0.066 4.462 4.527 0.001 0.000 0.299 96 F C 2.075 177.813 175.800 -0.102 0.000 1.097 96 F CA 0.715 58.654 58.000 -0.102 0.000 1.264 96 F CB -0.812 38.219 39.000 0.052 0.000 1.001 96 F HN 0.018 nan 8.300 nan 0.000 0.479 97 L N -1.071 120.228 121.223 0.126 0.000 2.042 97 L HA -0.284 4.056 4.340 0.001 0.000 0.210 97 L C 2.511 179.251 176.870 -0.216 0.000 1.076 97 L CA 1.826 56.705 54.840 0.064 0.000 0.749 97 L CB -0.931 41.225 42.059 0.162 0.000 0.893 97 L HN 0.180 nan 8.230 nan 0.000 0.432 98 H N -0.503 118.396 119.070 -0.285 0.000 2.265 98 H HA -0.249 4.308 4.556 0.001 0.000 0.295 98 H C 2.154 177.371 175.328 -0.186 0.000 1.084 98 H CA 2.345 58.235 56.048 -0.264 0.000 1.261 98 H CB -0.229 29.345 29.762 -0.313 0.000 1.360 98 H HN 0.204 nan 8.280 nan 0.000 0.487 99 Y N 0.828 120.990 120.300 -0.230 0.000 2.181 99 Y HA -0.197 4.353 4.550 0.001 0.000 0.288 99 Y C 2.787 178.497 175.900 -0.315 0.000 1.146 99 Y CA 1.340 59.167 58.100 -0.455 0.000 1.164 99 Y CB -0.997 37.132 38.460 -0.553 0.000 0.982 99 Y HN 0.400 nan 8.280 nan 0.000 0.515 100 Q N -0.119 119.610 119.800 -0.118 0.000 2.135 100 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 100 Q C 2.367 178.255 176.000 -0.187 0.000 0.981 100 Q CA 2.037 57.804 55.803 -0.060 0.000 0.856 100 Q CB -0.438 28.396 28.738 0.160 0.000 0.902 100 Q HN 0.602 nan 8.270 nan 0.000 0.425 101 S N -0.671 114.674 115.700 -0.591 0.000 2.474 101 S HA -0.128 4.343 4.470 0.001 0.000 0.235 101 S C 1.191 175.500 174.600 -0.486 0.000 0.997 101 S CA 0.671 58.454 58.200 -0.695 0.000 0.949 101 S CB -0.202 62.406 63.200 -0.987 0.000 0.766 101 S HN 0.406 nan 8.310 nan 0.000 0.517 102 Y N 1.364 121.513 120.300 -0.253 0.000 2.485 102 Y HA 0.434 4.985 4.550 0.001 0.000 0.260 102 Y C 1.795 177.210 175.900 -0.808 0.000 1.173 102 Y CA -0.124 57.825 58.100 -0.252 0.000 1.252 102 Y CB 0.287 38.739 38.460 -0.013 0.000 1.123 102 Y HN 0.402 nan 8.280 nan 0.000 0.524 103 G N 0.210 108.430 108.800 -0.967 0.000 2.132 103 G HA2 -0.180 3.780 3.960 0.001 0.000 0.234 103 G HA3 -0.180 3.780 3.960 0.001 0.000 0.234 103 G C 0.186 174.804 174.900 -0.471 0.000 0.989 103 G CA -0.017 44.272 45.100 -1.351 0.000 0.676 103 G HN 0.579 nan 8.290 nan 0.000 0.522 104 A N -0.390 122.246 122.820 -0.307 0.000 2.295 104 A HA 0.711 5.032 4.320 0.001 0.000 0.318 104 A C 0.370 177.631 177.584 -0.538 0.000 1.134 104 A CA -0.219 51.634 52.037 -0.306 0.000 0.827 104 A CB 0.679 19.537 19.000 -0.237 0.000 1.136 104 A HN 0.533 nan 8.150 nan 0.000 0.493 105 N N 2.056 120.279 118.700 -0.796 0.000 2.402 105 N HA 0.183 4.924 4.740 0.001 0.000 0.252 105 N C -1.619 173.475 175.510 -0.693 0.000 1.118 105 N CA -2.101 50.263 53.050 -1.143 0.000 0.945 105 N CB 1.109 38.980 38.487 -1.026 0.000 1.147 105 N HN 0.282 nan 8.380 nan 0.000 0.495 106 P HA -0.130 nan 4.420 nan 0.000 0.218 106 P C 1.365 178.138 177.300 -0.879 0.000 1.149 106 P CA 0.723 63.357 63.100 -0.777 0.000 0.817 106 P CB 0.476 31.545 31.700 -1.052 0.000 0.785 107 V N 0.530 120.054 119.914 -0.651 0.000 2.343 107 V HA -0.222 3.898 4.120 0.001 0.000 0.247 107 V C 2.824 178.758 176.094 -0.267 0.000 1.051 107 V CA 1.624 63.726 62.300 -0.329 0.000 1.036 107 V CB -1.211 30.530 31.823 -0.137 0.000 0.654 107 V HN 0.024 nan 8.190 nan 0.000 0.451 108 L N -0.671 120.366 121.223 -0.310 0.000 2.056 108 L HA -0.109 4.231 4.340 0.001 0.000 0.207 108 L C 2.492 179.186 176.870 -0.293 0.000 1.078 108 L CA 0.932 55.620 54.840 -0.254 0.000 0.749 108 L CB -0.655 41.260 42.059 -0.240 0.000 0.901 108 L HN 0.195 nan 8.230 nan 0.000 0.433 109 V N -0.274 119.389 119.914 -0.418 0.000 2.287 109 V HA -0.329 3.791 4.120 0.001 0.000 0.248 109 V C 2.513 178.340 176.094 -0.444 0.000 1.053 109 V CA 1.938 63.930 62.300 -0.514 0.000 1.027 109 V CB -0.514 30.764 31.823 -0.909 0.000 0.646 109 V HN 0.429 nan 8.190 nan 0.000 0.447 110 Q N 0.247 119.813 119.800 -0.390 0.000 2.135 110 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 110 Q C 1.800 177.707 176.000 -0.155 0.000 0.981 110 Q CA 2.295 57.974 55.803 -0.207 0.000 0.856 110 Q CB -0.561 28.181 28.738 0.007 0.000 0.902 110 Q HN 0.703 nan 8.270 nan 0.000 0.425 111 D N -0.849 119.467 120.400 -0.140 0.000 2.183 111 D HA -0.093 4.547 4.640 0.001 0.000 0.203 111 D C 1.412 177.647 176.300 -0.108 0.000 0.969 111 D CA 0.925 54.867 54.000 -0.096 0.000 0.842 111 D CB 0.173 40.923 40.800 -0.082 0.000 0.957 111 D HN 0.203 nan 8.370 nan 0.000 0.484 112 K N -0.046 120.265 120.400 -0.148 0.000 2.032 112 K HA -0.122 4.199 4.320 0.001 0.000 0.209 112 K C 2.279 178.808 176.600 -0.119 0.000 1.048 112 K CA 0.766 56.968 56.287 -0.141 0.000 0.927 112 K CB -0.274 32.119 32.500 -0.178 0.000 0.712 112 K HN 0.268 nan 8.250 nan 0.000 0.441 113 L N 1.212 122.352 121.223 -0.138 0.000 2.012 113 L HA -0.207 4.134 4.340 0.001 0.000 0.210 113 L C 2.711 179.538 176.870 -0.071 0.000 1.073 113 L CA 1.390 56.168 54.840 -0.104 0.000 0.748 113 L CB -0.511 41.465 42.059 -0.139 0.000 0.891 113 L HN 0.209 nan 8.230 nan 0.000 0.431 114 K N 0.219 120.573 120.400 -0.076 0.000 2.113 114 K HA -0.194 4.127 4.320 0.001 0.000 0.208 114 K C 1.590 178.178 176.600 -0.019 0.000 1.047 114 K CA 1.619 57.885 56.287 -0.035 0.000 0.928 114 K CB 0.018 32.504 32.500 -0.024 0.000 0.716 114 K HN 0.295 nan 8.250 nan 0.000 0.446 115 N N 0.123 118.804 118.700 -0.032 0.000 2.398 115 N HA 0.039 4.779 4.740 0.001 0.000 0.188 115 N C -0.324 175.178 175.510 -0.013 0.000 1.122 115 N CA 0.398 53.435 53.050 -0.022 0.000 0.866 115 N CB 0.462 38.927 38.487 -0.035 0.000 0.970 115 N HN 0.185 nan 8.380 nan 0.000 0.462 116 A N 0.626 123.439 122.820 -0.011 0.000 2.302 116 A HA 0.435 4.756 4.320 0.001 0.000 0.285 116 A C 0.212 177.818 177.584 0.037 0.000 1.105 116 A CA -0.380 51.663 52.037 0.010 0.000 0.816 116 A CB 0.927 19.930 19.000 0.006 0.000 1.067 116 A HN 0.071 nan 8.150 nan 0.000 0.489 117 K N 1.603 122.041 120.400 0.063 0.000 2.463 117 K HA 0.585 4.906 4.320 0.001 0.000 0.255 117 K C -1.828 174.843 176.600 0.118 0.000 0.942 117 K CA -0.367 55.968 56.287 0.081 0.000 0.814 117 K CB 1.592 34.142 32.500 0.084 0.000 1.122 117 K HN 0.440 nan 8.250 nan 0.000 0.425 118 V N 4.351 124.330 119.914 0.108 0.000 2.487 118 V HA 0.306 4.426 4.120 0.001 0.000 0.298 118 V C -0.376 175.780 176.094 0.103 0.000 1.028 118 V CA -1.020 61.361 62.300 0.135 0.000 0.860 118 V CB 1.765 33.659 31.823 0.119 0.000 0.991 118 V HN 0.508 nan 8.190 nan 0.000 0.427 119 V N 6.070 126.059 119.914 0.126 0.000 2.432 119 V HA 0.325 4.446 4.120 0.001 0.000 0.271 119 V C 0.142 176.218 176.094 -0.029 0.000 1.046 119 V CA -0.282 62.002 62.300 -0.028 0.000 0.945 119 V CB 1.333 32.984 31.823 -0.287 0.000 0.992 119 V HN 0.579 nan 8.190 nan 0.000 0.471 120 I N 6.755 127.294 120.570 -0.051 0.000 2.276 120 I HA 0.191 4.361 4.170 0.001 0.000 0.290 120 I C -0.097 175.968 176.117 -0.088 0.000 1.109 120 I CA -0.432 60.849 61.300 -0.032 0.000 1.229 120 I CB 0.917 38.916 38.000 -0.002 0.000 1.452 120 I HN 0.394 nan 8.210 nan 0.000 0.497 121 L N 6.702 127.854 121.223 -0.119 0.000 2.356 121 L HA 0.613 4.954 4.340 0.001 0.000 0.282 121 L C 0.442 177.265 176.870 -0.079 0.000 1.132 121 L CA 0.287 55.029 54.840 -0.163 0.000 0.923 121 L CB -0.245 41.661 42.059 -0.256 0.000 1.278 121 L HN 0.771 nan 8.230 nan 0.000 0.436 122 G N 3.169 111.935 108.800 -0.056 0.000 3.363 122 G HA2 -0.127 3.834 3.960 0.001 0.000 0.685 122 G HA3 -0.127 3.834 3.960 0.001 0.000 0.685 122 G C -0.277 174.633 174.900 0.015 0.000 1.199 122 G CA -0.482 44.610 45.100 -0.014 0.000 0.946 122 G HN 0.575 nan 8.290 nan 0.000 0.558 123 C N 3.452 122.777 119.300 0.042 0.000 2.557 123 C HA 0.655 5.116 4.460 0.001 0.000 0.281 123 C C 1.840 176.897 174.990 0.112 0.000 1.490 123 C CA 0.148 59.210 59.018 0.073 0.000 1.771 123 C CB -0.750 27.048 27.740 0.096 0.000 2.887 123 C HN 1.179 nan 8.230 nan 0.000 0.527 124 G N 0.717 109.572 108.800 0.093 0.000 2.735 124 G HA2 0.414 4.375 3.960 0.001 0.000 0.192 124 G HA3 0.414 4.375 3.960 0.001 0.000 0.192 124 G C 1.337 176.277 174.900 0.066 0.000 1.547 124 G CA 0.607 45.774 45.100 0.112 0.000 1.080 124 G HN 0.391 nan 8.290 nan 0.000 0.569 125 G N -0.206 108.655 108.800 0.101 0.000 2.476 125 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 125 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 125 G C 1.746 176.727 174.900 0.136 0.000 1.164 125 G CA 1.303 46.466 45.100 0.106 0.000 0.768 125 G HN 0.341 nan 8.290 nan 0.000 0.560 126 I N 1.541 122.192 120.570 0.135 0.000 2.202 126 I HA 0.043 4.213 4.170 0.001 0.000 0.242 126 I C 3.097 179.270 176.117 0.092 0.000 1.091 126 I CA 1.331 62.702 61.300 0.119 0.000 1.368 126 I CB -0.739 37.334 38.000 0.122 0.000 1.058 126 I HN 0.182 nan 8.210 nan 0.000 0.410 127 G N 0.411 109.250 108.800 0.065 0.000 2.513 127 G HA2 -0.325 3.636 3.960 0.001 0.000 0.219 127 G HA3 -0.325 3.636 3.960 0.001 0.000 0.219 127 G C 1.589 176.489 174.900 -0.001 0.000 1.160 127 G CA 1.182 46.303 45.100 0.036 0.000 0.767 127 G HN 0.390 nan 8.290 nan 0.000 0.571 128 N N 0.048 118.716 118.700 -0.052 0.000 2.025 128 N HA -0.143 4.598 4.740 0.001 0.000 0.194 128 N C 2.003 177.418 175.510 -0.157 0.000 1.044 128 N CA 1.580 54.520 53.050 -0.184 0.000 0.851 128 N CB -0.290 37.984 38.487 -0.354 0.000 1.036 128 N HN 0.449 nan 8.380 nan 0.000 0.422 129 H N 0.161 119.178 119.070 -0.088 0.000 2.357 129 H HA -0.004 4.553 4.556 0.001 0.000 0.301 129 H C 2.239 177.544 175.328 -0.038 0.000 1.082 129 H CA 1.049 57.058 56.048 -0.066 0.000 1.342 129 H CB -0.143 29.581 29.762 -0.063 0.000 1.389 129 H HN -0.034 nan 8.280 nan 0.000 0.511 130 V N 0.408 120.381 119.914 0.098 0.000 2.255 130 V HA -0.297 3.823 4.120 0.001 0.000 0.247 130 V C 2.554 178.672 176.094 0.040 0.000 1.051 130 V CA 2.064 64.401 62.300 0.063 0.000 1.018 130 V CB -0.751 31.111 31.823 0.066 0.000 0.641 130 V HN 0.644 nan 8.190 nan 0.000 0.445 131 S N 0.289 116.002 115.700 0.021 0.000 2.368 131 S HA -0.176 4.295 4.470 0.001 0.000 0.225 131 S C 1.934 176.537 174.600 0.004 0.000 1.030 131 S CA 1.792 60.000 58.200 0.014 0.000 0.999 131 S CB -0.760 62.442 63.200 0.003 0.000 0.844 131 S HN 0.360 nan 8.310 nan 0.000 0.459 132 V N 2.366 122.264 119.914 -0.025 0.000 2.295 132 V HA -0.120 4.001 4.120 0.001 0.000 0.246 132 V C 2.515 178.611 176.094 0.004 0.000 1.049 132 V CA 1.774 64.057 62.300 -0.028 0.000 1.024 132 V CB -1.064 30.711 31.823 -0.081 0.000 0.648 132 V HN 0.465 nan 8.190 nan 0.000 0.447 133 I N 0.004 120.583 120.570 0.015 0.000 2.118 133 I HA -0.290 3.881 4.170 0.001 0.000 0.241 133 I C 2.455 178.601 176.117 0.048 0.000 1.070 133 I CA 1.857 63.176 61.300 0.032 0.000 1.327 133 I CB -0.442 37.578 38.000 0.034 0.000 1.034 133 I HN 0.247 nan 8.210 nan 0.000 0.405 134 L N 0.343 121.595 121.223 0.049 0.000 2.046 134 L HA -0.205 4.136 4.340 0.001 0.000 0.208 134 L C 2.893 179.799 176.870 0.061 0.000 1.077 134 L CA 1.304 56.178 54.840 0.057 0.000 0.747 134 L CB -0.880 41.214 42.059 0.058 0.000 0.896 134 L HN 0.270 nan 8.230 nan 0.000 0.432 135 A N 0.583 123.436 122.820 0.055 0.000 1.865 135 A HA -0.236 4.085 4.320 0.001 0.000 0.217 135 A C 2.418 180.065 177.584 0.104 0.000 1.191 135 A CA 2.521 54.596 52.037 0.064 0.000 0.623 135 A CB -1.060 17.965 19.000 0.042 0.000 0.826 135 A HN 0.524 nan 8.150 nan 0.000 0.444 136 T N -3.782 110.832 114.554 0.100 0.000 3.055 136 T HA 0.038 4.389 4.350 0.001 0.000 0.265 136 T C 1.626 176.481 174.700 0.259 0.000 1.111 136 T CA 1.414 63.599 62.100 0.141 0.000 1.118 136 T CB -0.150 68.760 68.868 0.071 0.000 0.909 136 T HN 0.194 nan 8.240 nan 0.000 0.501 137 S N 0.476 116.284 115.700 0.180 0.000 2.593 137 S HA 0.424 4.895 4.470 0.001 0.000 0.217 137 S C 1.563 176.129 174.600 -0.056 0.000 0.966 137 S CA 0.343 58.627 58.200 0.139 0.000 0.914 137 S CB -0.296 62.961 63.200 0.095 0.000 0.776 137 S HN 1.001 nan 8.310 nan 0.000 0.523 138 G N 1.768 110.605 108.800 0.061 0.000 2.142 138 G HA2 -0.185 3.775 3.960 0.001 0.000 0.225 138 G HA3 -0.185 3.775 3.960 0.001 0.000 0.225 138 G C -0.024 174.849 174.900 -0.044 0.000 1.015 138 G CA -0.579 44.501 45.100 -0.034 0.000 0.716 138 G HN 0.404 nan 8.290 nan 0.000 0.508 139 I N 1.596 122.169 120.570 0.004 0.000 2.662 139 I HA 0.108 4.278 4.170 0.001 0.000 0.285 139 I C 1.990 178.123 176.117 0.026 0.000 1.161 139 I CA 1.345 62.653 61.300 0.013 0.000 1.415 139 I CB 0.415 38.437 38.000 0.038 0.000 1.385 139 I HN 0.187 nan 8.210 nan 0.000 0.552 140 G N 6.017 114.827 108.800 0.017 0.000 2.432 140 G HA2 -0.160 3.801 3.960 0.001 0.000 0.219 140 G HA3 -0.160 3.801 3.960 0.001 0.000 0.219 140 G C 0.633 175.553 174.900 0.033 0.000 1.135 140 G CA 0.279 45.395 45.100 0.026 0.000 0.767 140 G HN 0.680 nan 8.290 nan 0.000 0.550 141 E N -0.635 119.586 120.200 0.035 0.000 2.263 141 E HA 0.551 4.902 4.350 0.001 0.000 0.268 141 E C -1.462 175.164 176.600 0.043 0.000 0.884 141 E CA -0.651 55.772 56.400 0.037 0.000 0.766 141 E CB 1.552 31.274 29.700 0.037 0.000 1.196 141 E HN 0.054 nan 8.360 nan 0.000 0.416 142 I N 4.988 125.580 120.570 0.036 0.000 2.436 142 I HA 0.367 4.537 4.170 0.001 0.000 0.289 142 I C -0.892 175.237 176.117 0.019 0.000 1.010 142 I CA -0.919 60.401 61.300 0.033 0.000 1.098 142 I CB 1.598 39.617 38.000 0.033 0.000 1.266 142 I HN 0.470 nan 8.210 nan 0.000 0.434 143 I N 7.141 127.716 120.570 0.009 0.000 2.355 143 I HA 0.336 4.506 4.170 0.001 0.000 0.288 143 I C -0.440 175.654 176.117 -0.037 0.000 0.999 143 I CA -0.083 61.207 61.300 -0.016 0.000 1.163 143 I CB 1.278 39.261 38.000 -0.030 0.000 1.316 143 I HN 0.301 nan 8.210 nan 0.000 0.454 144 L N 7.445 128.651 121.223 -0.030 0.000 2.272 144 L HA 0.565 4.906 4.340 0.001 0.000 0.289 144 L C -0.526 176.314 176.870 -0.050 0.000 1.032 144 L CA -0.312 54.511 54.840 -0.028 0.000 0.810 144 L CB 0.665 42.724 42.059 0.001 0.000 1.205 144 L HN 0.432 nan 8.230 nan 0.000 0.422 145 I N 3.050 123.577 120.570 -0.073 0.000 2.448 145 I HA 0.458 4.629 4.170 0.001 0.000 0.281 145 I C -1.069 175.006 176.117 -0.069 0.000 1.027 145 I CA -0.206 61.036 61.300 -0.097 0.000 1.111 145 I CB 1.526 39.421 38.000 -0.175 0.000 1.236 145 I HN 0.536 nan 8.210 nan 0.000 0.452 146 D N 3.891 124.264 120.400 -0.045 0.000 2.706 146 D HA 0.166 4.807 4.640 0.001 0.000 0.225 146 D C -0.808 175.477 176.300 -0.024 0.000 1.241 146 D CA -0.375 53.611 54.000 -0.024 0.000 0.784 146 D CB 2.323 43.129 40.800 0.009 0.000 1.521 146 D HN 0.394 nan 8.370 nan 0.000 0.461 147 N N 1.259 119.946 118.700 -0.021 0.000 2.328 147 N HA 0.154 4.895 4.740 0.001 0.000 0.247 147 N C -1.241 174.259 175.510 -0.015 0.000 1.165 147 N CA -0.203 52.835 53.050 -0.020 0.000 0.873 147 N CB 0.401 38.875 38.487 -0.022 0.000 1.125 147 N HN 0.214 nan 8.380 nan 0.000 0.513 148 D N 0.030 120.424 120.400 -0.009 0.000 2.217 148 D HA 0.321 4.962 4.640 0.001 0.000 0.248 148 D C -0.286 175.994 176.300 -0.034 0.000 1.008 148 D CA -0.085 53.910 54.000 -0.009 0.000 0.914 148 D CB 1.131 41.938 40.800 0.013 0.000 1.182 148 D HN 0.028 nan 8.370 nan 0.000 0.451 149 Q N 0.213 119.986 119.800 -0.045 0.000 2.226 149 Q HA 0.535 4.875 4.340 0.001 0.000 0.256 149 Q C -0.391 175.545 176.000 -0.108 0.000 0.962 149 Q CA -0.530 55.222 55.803 -0.086 0.000 0.887 149 Q CB 1.627 30.324 28.738 -0.069 0.000 1.282 149 Q HN 0.376 nan 8.270 nan 0.000 0.449 150 I N 1.925 122.373 120.570 -0.204 0.000 2.533 150 I HA 0.041 4.212 4.170 0.001 0.000 0.284 150 I C 0.174 176.226 176.117 -0.108 0.000 1.109 150 I CA 0.304 61.461 61.300 -0.239 0.000 1.412 150 I CB 0.362 38.053 38.000 -0.514 0.000 1.396 150 I HN 0.447 nan 8.210 nan 0.000 0.543 151 E N 4.806 124.985 120.200 -0.036 0.000 2.221 151 E HA 0.157 4.508 4.350 0.001 0.000 0.268 151 E C 0.560 177.171 176.600 0.018 0.000 0.933 151 E CA -0.732 55.663 56.400 -0.008 0.000 0.809 151 E CB 0.988 30.693 29.700 0.007 0.000 1.190 151 E HN 0.597 nan 8.360 nan 0.000 0.406 152 N N 1.118 119.826 118.700 0.013 0.000 2.272 152 N HA -0.208 4.533 4.740 0.001 0.000 0.185 152 N C 1.332 176.865 175.510 0.040 0.000 1.014 152 N CA 2.073 55.138 53.050 0.024 0.000 0.870 152 N CB -0.708 37.788 38.487 0.014 0.000 0.975 152 N HN 0.569 nan 8.380 nan 0.000 0.433 153 T N -2.623 111.954 114.554 0.038 0.000 3.072 153 T HA 0.055 4.406 4.350 0.001 0.000 0.266 153 T C 1.311 176.049 174.700 0.063 0.000 1.127 153 T CA 0.543 62.668 62.100 0.042 0.000 1.107 153 T CB -0.221 68.665 68.868 0.030 0.000 0.910 153 T HN 0.042 nan 8.240 nan 0.000 0.513 154 N N 1.565 120.320 118.700 0.092 0.000 2.331 154 N HA 0.126 4.867 4.740 0.001 0.000 0.180 154 N C 1.633 177.225 175.510 0.136 0.000 1.019 154 N CA 0.577 53.713 53.050 0.143 0.000 0.881 154 N CB -0.471 38.163 38.487 0.244 0.000 0.972 154 N HN 0.443 nan 8.380 nan 0.000 0.435 155 L N 0.130 121.423 121.223 0.117 0.000 2.362 155 L HA -0.056 4.285 4.340 0.001 0.000 0.219 155 L C 1.831 178.732 176.870 0.052 0.000 1.134 155 L CA 0.716 55.616 54.840 0.099 0.000 0.807 155 L CB -0.786 41.324 42.059 0.084 0.000 0.927 155 L HN 0.107 nan 8.230 nan 0.000 0.447 156 T N 0.315 114.896 114.554 0.045 0.000 2.737 156 T HA -0.177 4.174 4.350 0.001 0.000 0.269 156 T C 1.860 176.561 174.700 0.002 0.000 1.040 156 T CA 1.757 63.871 62.100 0.023 0.000 1.142 156 T CB -0.038 68.847 68.868 0.029 0.000 0.861 156 T HN 0.490 nan 8.240 nan 0.000 0.456 157 R N -0.070 120.438 120.500 0.013 0.000 2.582 157 R HA 0.177 4.517 4.340 0.001 0.000 0.285 157 R C 0.126 176.451 176.300 0.042 0.000 0.940 157 R CA -0.039 56.077 56.100 0.026 0.000 1.072 157 R CB 0.088 30.377 30.300 -0.019 0.000 1.527 157 R HN 0.279 nan 8.270 nan 0.000 0.538 158 Q N 2.306 122.081 119.800 -0.041 0.000 2.837 158 Q HA 0.154 4.495 4.340 0.001 0.000 0.235 158 Q C 0.946 176.716 176.000 -0.383 0.000 1.348 158 Q CA -0.198 55.447 55.803 -0.262 0.000 0.990 158 Q CB 1.427 30.017 28.738 -0.248 0.000 1.570 158 Q HN 0.000 nan 8.270 nan 0.000 0.575 159 V N 2.516 122.222 119.914 -0.346 0.000 2.688 159 V HA -0.236 3.885 4.120 0.001 0.000 0.256 159 V C 1.368 177.292 176.094 -0.283 0.000 1.084 159 V CA 1.711 63.833 62.300 -0.297 0.000 1.103 159 V CB -0.049 31.507 31.823 -0.444 0.000 0.688 159 V HN 0.727 nan 8.190 nan 0.000 0.480 160 L N -1.003 119.965 121.223 -0.426 0.000 2.492 160 L HA 0.151 4.491 4.340 0.001 0.000 0.223 160 L C 0.275 177.156 176.870 0.019 0.000 1.132 160 L CA -0.036 54.656 54.840 -0.248 0.000 0.850 160 L CB -0.198 41.696 42.059 -0.275 0.000 0.966 160 L HN 0.216 nan 8.230 nan 0.000 0.454 161 F N -0.535 119.391 119.950 -0.039 0.000 2.404 161 F HA 0.383 4.911 4.527 0.001 0.000 0.339 161 F C 0.707 176.495 175.800 -0.020 0.000 1.105 161 F CA -1.189 56.796 58.000 -0.024 0.000 1.087 161 F CB 1.081 40.072 39.000 -0.016 0.000 1.143 161 F HN -0.273 nan 8.300 nan 0.000 0.491 162 S N 1.255 117.062 115.700 0.180 0.000 2.718 162 S HA 0.247 4.718 4.470 0.001 0.000 0.300 162 S C 1.147 175.783 174.600 0.059 0.000 1.117 162 S CA -0.700 57.553 58.200 0.088 0.000 1.002 162 S CB 1.571 64.803 63.200 0.053 0.000 1.092 162 S HN 0.674 nan 8.310 nan 0.000 0.542 163 E N 0.912 121.135 120.200 0.038 0.000 2.086 163 E HA -0.212 4.139 4.350 0.001 0.000 0.200 163 E C 0.440 177.042 176.600 0.003 0.000 1.012 163 E CA 1.336 57.748 56.400 0.020 0.000 0.812 163 E CB -0.031 29.678 29.700 0.015 0.000 0.743 163 E HN 0.466 nan 8.360 nan 0.000 0.453 164 D N 0.390 120.791 120.400 0.002 0.000 2.378 164 D HA -0.073 4.568 4.640 0.001 0.000 0.227 164 D C 0.608 176.892 176.300 -0.027 0.000 1.012 164 D CA 0.586 54.579 54.000 -0.011 0.000 0.905 164 D CB -0.023 40.773 40.800 -0.006 0.000 0.895 164 D HN 0.147 nan 8.370 nan 0.000 0.532 165 D N -0.310 120.068 120.400 -0.037 0.000 2.360 165 D HA 0.009 4.650 4.640 0.001 0.000 0.210 165 D C 0.534 176.749 176.300 -0.142 0.000 1.047 165 D CA 0.028 53.973 54.000 -0.091 0.000 0.854 165 D CB 1.031 41.770 40.800 -0.101 0.000 0.936 165 D HN -0.007 nan 8.370 nan 0.000 0.514 166 V N 0.696 120.553 119.914 -0.095 0.000 2.720 166 V HA 0.243 4.364 4.120 0.001 0.000 0.307 166 V C 1.793 177.831 176.094 -0.092 0.000 1.071 166 V CA 1.353 63.597 62.300 -0.093 0.000 1.199 166 V CB 0.616 32.411 31.823 -0.046 0.000 0.900 166 V HN 0.499 nan 8.190 nan 0.000 0.494 167 G N 3.654 112.393 108.800 -0.101 0.000 2.268 167 G HA2 -0.232 3.729 3.960 0.001 0.000 0.240 167 G HA3 -0.232 3.729 3.960 0.001 0.000 0.240 167 G C 0.318 175.161 174.900 -0.096 0.000 1.010 167 G CA 0.271 45.322 45.100 -0.081 0.000 0.618 167 G HN 0.632 nan 8.290 nan 0.000 0.516 168 K N 0.875 121.197 120.400 -0.131 0.000 2.138 168 K HA 0.339 4.659 4.320 0.001 0.000 0.251 168 K C 0.078 176.582 176.600 -0.161 0.000 1.015 168 K CA -0.699 55.509 56.287 -0.132 0.000 0.917 168 K CB 0.288 32.703 32.500 -0.141 0.000 1.021 168 K HN 0.157 nan 8.250 nan 0.000 0.485 169 N N 2.132 120.761 118.700 -0.119 0.000 2.483 169 N HA -0.023 4.718 4.740 0.001 0.000 0.264 169 N C 0.677 176.105 175.510 -0.137 0.000 1.197 169 N CA 0.300 53.288 53.050 -0.103 0.000 0.927 169 N CB 0.879 39.331 38.487 -0.059 0.000 1.065 169 N HN 0.430 nan 8.380 nan 0.000 0.461 170 K N 0.636 120.964 120.400 -0.120 0.000 2.057 170 K HA -0.152 4.168 4.320 0.001 0.000 0.207 170 K C 1.886 178.535 176.600 0.082 0.000 1.049 170 K CA 1.783 58.038 56.287 -0.053 0.000 0.931 170 K CB -0.199 32.376 32.500 0.125 0.000 0.714 170 K HN 0.696 nan 8.250 nan 0.000 0.440 171 T N -0.418 114.161 114.554 0.042 0.000 2.720 171 T HA -0.238 4.112 4.350 0.001 0.000 0.268 171 T C 1.914 176.634 174.700 0.033 0.000 1.037 171 T CA 1.555 63.679 62.100 0.040 0.000 1.144 171 T CB -0.267 68.606 68.868 0.008 0.000 0.864 171 T HN 0.371 nan 8.240 nan 0.000 0.444 172 E N 0.713 120.916 120.200 0.005 0.000 2.051 172 E HA -0.123 4.228 4.350 0.001 0.000 0.192 172 E C 2.220 178.831 176.600 0.018 0.000 0.991 172 E CA 1.377 57.777 56.400 -0.000 0.000 0.799 172 E CB -0.150 29.536 29.700 -0.024 0.000 0.748 172 E HN 0.465 nan 8.360 nan 0.000 0.449 173 V N 1.304 121.231 119.914 0.021 0.000 2.453 173 V HA -0.204 3.917 4.120 0.001 0.000 0.247 173 V C 2.416 178.613 176.094 0.170 0.000 1.048 173 V CA 1.279 63.620 62.300 0.068 0.000 1.049 173 V CB -0.353 31.458 31.823 -0.020 0.000 0.672 173 V HN 0.323 nan 8.190 nan 0.000 0.457 174 I N 0.144 120.849 120.570 0.223 0.000 2.179 174 I HA -0.282 3.888 4.170 0.001 0.000 0.242 174 I C 2.608 178.770 176.117 0.075 0.000 1.088 174 I CA 1.918 63.313 61.300 0.159 0.000 1.357 174 I CB -0.430 37.651 38.000 0.136 0.000 1.051 174 I HN 0.290 nan 8.210 nan 0.000 0.409 175 K N 1.683 122.119 120.400 0.059 0.000 2.020 175 K HA -0.284 4.036 4.320 0.001 0.000 0.212 175 K C 2.311 178.930 176.600 0.030 0.000 1.050 175 K CA 2.394 58.702 56.287 0.035 0.000 0.929 175 K CB -0.170 32.346 32.500 0.025 0.000 0.714 175 K HN 0.296 nan 8.250 nan 0.000 0.443 176 R N 0.329 120.849 120.500 0.033 0.000 2.096 176 R HA -0.096 4.245 4.340 0.001 0.000 0.235 176 R C 1.831 178.146 176.300 0.025 0.000 1.127 176 R CA 1.716 57.831 56.100 0.025 0.000 0.968 176 R CB -0.337 29.977 30.300 0.023 0.000 0.861 176 R HN 0.183 nan 8.270 nan 0.000 0.440 177 E N 1.058 121.278 120.200 0.035 0.000 2.150 177 E HA -0.078 4.272 4.350 0.001 0.000 0.193 177 E C 2.133 178.737 176.600 0.007 0.000 0.985 177 E CA 1.061 57.474 56.400 0.021 0.000 0.814 177 E CB -0.108 29.608 29.700 0.027 0.000 0.752 177 E HN 0.460 nan 8.360 nan 0.000 0.466 178 L N 0.108 121.338 121.223 0.012 0.000 2.044 178 L HA -0.106 4.235 4.340 0.001 0.000 0.205 178 L C 2.575 179.454 176.870 0.014 0.000 1.075 178 L CA 0.776 55.622 54.840 0.010 0.000 0.747 178 L CB -0.519 41.549 42.059 0.016 0.000 0.903 178 L HN 0.094 nan 8.230 nan 0.000 0.435 179 L N -0.198 121.034 121.223 0.016 0.000 2.131 179 L HA -0.204 4.137 4.340 0.001 0.000 0.210 179 L C 2.624 179.499 176.870 0.008 0.000 1.092 179 L CA 1.175 56.023 54.840 0.014 0.000 0.759 179 L CB -0.478 41.589 42.059 0.014 0.000 0.903 179 L HN 0.219 nan 8.230 nan 0.000 0.435 180 K N -0.060 120.344 120.400 0.006 0.000 2.152 180 K HA -0.179 4.142 4.320 0.001 0.000 0.206 180 K C 2.170 178.766 176.600 -0.005 0.000 1.048 180 K CA 1.406 57.694 56.287 0.000 0.000 0.933 180 K CB 0.038 32.538 32.500 0.001 0.000 0.721 180 K HN 0.309 nan 8.250 nan 0.000 0.447 181 R N -0.951 119.547 120.500 -0.003 0.000 2.225 181 R HA 0.079 4.420 4.340 0.001 0.000 0.194 181 R C 0.249 176.547 176.300 -0.003 0.000 0.957 181 R CA 0.175 56.270 56.100 -0.008 0.000 1.042 181 R CB 0.409 30.704 30.300 -0.008 0.000 1.004 181 R HN -0.049 nan 8.270 nan 0.000 0.509 182 N N -0.143 118.564 118.700 0.011 0.000 2.594 182 N HA 0.017 4.757 4.740 0.001 0.000 0.280 182 N C -0.474 175.051 175.510 0.026 0.000 1.156 182 N CA -0.136 52.928 53.050 0.023 0.000 0.831 182 N CB 1.608 40.131 38.487 0.061 0.000 1.379 182 N HN -0.021 nan 8.380 nan 0.000 0.536 183 S N 1.379 117.088 115.700 0.015 0.000 2.593 183 S HA 0.091 4.562 4.470 0.001 0.000 0.217 183 S C 0.876 175.491 174.600 0.024 0.000 0.966 183 S CA 0.136 58.346 58.200 0.016 0.000 0.914 183 S CB 0.035 63.239 63.200 0.006 0.000 0.776 183 S HN 0.572 nan 8.310 nan 0.000 0.523 184 E N 1.136 121.358 120.200 0.037 0.000 2.358 184 E HA 0.153 4.504 4.350 0.001 0.000 0.195 184 E C 0.769 177.402 176.600 0.054 0.000 1.010 184 E CA 0.385 56.815 56.400 0.050 0.000 0.856 184 E CB -0.090 29.656 29.700 0.077 0.000 0.795 184 E HN 0.839 nan 8.360 nan 0.000 0.504 185 I N -2.558 118.045 120.570 0.054 0.000 2.676 185 I HA 0.387 4.558 4.170 0.001 0.000 0.309 185 I C -0.110 176.029 176.117 0.036 0.000 0.990 185 I CA -0.907 60.422 61.300 0.050 0.000 1.168 185 I CB 1.962 39.997 38.000 0.058 0.000 1.343 185 I HN -0.313 nan 8.210 nan 0.000 0.482 186 S N 3.500 119.219 115.700 0.032 0.000 2.480 186 S HA 0.677 5.147 4.470 0.001 0.000 0.286 186 S C -0.618 173.997 174.600 0.025 0.000 1.180 186 S CA -0.496 57.720 58.200 0.026 0.000 1.075 186 S CB 0.930 64.144 63.200 0.024 0.000 0.996 186 S HN 0.495 nan 8.310 nan 0.000 0.487 187 V N 4.594 124.521 119.914 0.021 0.000 2.540 187 V HA 0.590 4.710 4.120 0.001 0.000 0.302 187 V C -0.282 175.820 176.094 0.013 0.000 1.035 187 V CA -0.690 61.621 62.300 0.018 0.000 0.873 187 V CB 1.920 33.755 31.823 0.020 0.000 0.992 187 V HN 0.940 nan 8.190 nan 0.000 0.428 188 S N 3.282 118.987 115.700 0.009 0.000 2.607 188 S HA 0.735 5.205 4.470 0.001 0.000 0.303 188 S C -0.849 173.748 174.600 -0.006 0.000 1.086 188 S CA -1.004 57.197 58.200 0.002 0.000 0.995 188 S CB 2.099 65.300 63.200 0.001 0.000 1.084 188 S HN 0.767 nan 8.310 nan 0.000 0.507 189 E N 0.597 120.791 120.200 -0.011 0.000 2.266 189 E HA 0.571 4.922 4.350 0.001 0.000 0.268 189 E C -1.322 175.262 176.600 -0.028 0.000 0.879 189 E CA -0.520 55.870 56.400 -0.017 0.000 0.762 189 E CB 2.096 31.790 29.700 -0.011 0.000 1.199 189 E HN 0.427 nan 8.360 nan 0.000 0.422 190 I N 1.825 122.371 120.570 -0.041 0.000 2.497 190 I HA 0.283 4.454 4.170 0.001 0.000 0.284 190 I C -0.454 175.633 176.117 -0.051 0.000 1.060 190 I CA -0.760 60.510 61.300 -0.051 0.000 1.071 190 I CB 1.837 39.793 38.000 -0.074 0.000 1.216 190 I HN 0.556 nan 8.210 nan 0.000 0.442 191 A N 7.554 130.350 122.820 -0.041 0.000 2.797 191 A HA 0.539 4.860 4.320 0.001 0.000 0.296 191 A C -0.695 176.863 177.584 -0.044 0.000 1.580 191 A CA 0.215 52.230 52.037 -0.037 0.000 1.277 191 A CB -0.326 18.656 19.000 -0.030 0.000 1.101 191 A HN 0.557 nan 8.150 nan 0.000 0.562 192 L N 2.314 123.505 121.223 -0.053 0.000 2.549 192 L HA 0.551 4.892 4.340 0.001 0.000 0.259 192 L C -1.752 175.081 176.870 -0.062 0.000 0.934 192 L CA -0.330 54.472 54.840 -0.063 0.000 0.865 192 L CB 2.140 44.145 42.059 -0.089 0.000 1.352 192 L HN 0.470 nan 8.230 nan 0.000 0.410 193 N N 3.693 122.364 118.700 -0.048 0.000 2.269 193 N HA 0.549 5.289 4.740 0.001 0.000 0.304 193 N C -1.106 174.384 175.510 -0.033 0.000 1.072 193 N CA -0.344 52.684 53.050 -0.037 0.000 0.802 193 N CB 2.352 40.832 38.487 -0.011 0.000 1.348 193 N HN 0.448 nan 8.380 nan 0.000 0.484 194 I N 2.589 123.143 120.570 -0.027 0.000 2.363 194 I HA 0.146 4.317 4.170 0.001 0.000 0.292 194 I C 1.436 177.617 176.117 0.105 0.000 1.075 194 I CA 0.190 61.491 61.300 0.003 0.000 1.333 194 I CB -0.039 37.958 38.000 -0.005 0.000 1.415 194 I HN 0.381 nan 8.210 nan 0.000 0.502 195 N N 3.692 122.443 118.700 0.084 0.000 2.564 195 N HA 0.115 4.855 4.740 0.001 0.000 0.202 195 N C 0.031 175.628 175.510 0.144 0.000 1.052 195 N CA 0.255 53.397 53.050 0.152 0.000 0.872 195 N CB 0.512 39.046 38.487 0.079 0.000 1.303 195 N HN 0.515 nan 8.380 nan 0.000 0.440 196 D N -0.119 120.235 120.400 -0.078 0.000 2.277 196 D HA 0.048 4.689 4.640 0.001 0.000 0.250 196 D C 0.550 176.454 176.300 -0.660 0.000 1.032 196 D CA -0.457 53.348 54.000 -0.324 0.000 0.947 196 D CB 1.709 42.399 40.800 -0.183 0.000 1.159 196 D HN 0.035 nan 8.370 nan 0.000 0.460 197 Y N 1.097 120.685 120.300 -1.186 0.000 2.274 197 Y HA -0.262 4.289 4.550 0.001 0.000 0.290 197 Y C 2.404 178.035 175.900 -0.448 0.000 1.145 197 Y CA 2.276 59.736 58.100 -1.067 0.000 1.203 197 Y CB -0.175 37.633 38.460 -1.088 0.000 0.984 197 Y HN 0.424 nan 8.280 nan 0.000 0.533 198 T N -3.094 111.303 114.554 -0.263 0.000 2.915 198 T HA -0.150 4.201 4.350 0.001 0.000 0.269 198 T C 1.518 176.135 174.700 -0.139 0.000 1.071 198 T CA 1.248 63.293 62.100 -0.092 0.000 1.132 198 T CB -0.455 68.409 68.868 -0.007 0.000 0.878 198 T HN 0.266 nan 8.240 nan 0.000 0.479 199 D N 1.640 121.910 120.400 -0.216 0.000 2.190 199 D HA -0.045 4.596 4.640 0.001 0.000 0.200 199 D C 1.933 178.064 176.300 -0.283 0.000 0.992 199 D CA 0.741 54.623 54.000 -0.196 0.000 0.854 199 D CB -0.352 40.346 40.800 -0.169 0.000 0.936 199 D HN 0.420 nan 8.370 nan 0.000 0.462 200 L N 0.174 121.105 121.223 -0.487 0.000 2.191 200 L HA -0.152 4.188 4.340 0.001 0.000 0.212 200 L C 2.310 178.726 176.870 -0.757 0.000 1.103 200 L CA 0.841 55.234 54.840 -0.745 0.000 0.769 200 L CB -0.430 40.936 42.059 -1.155 0.000 0.908 200 L HN 0.180 nan 8.230 nan 0.000 0.438 201 H N 0.593 119.409 119.070 -0.424 0.000 2.457 201 H HA -0.140 4.416 4.556 0.001 0.000 0.297 201 H C 2.053 177.350 175.328 -0.052 0.000 1.092 201 H CA 1.202 57.201 56.048 -0.083 0.000 1.309 201 H CB 0.108 29.871 29.762 0.002 0.000 1.382 201 H HN 0.386 nan 8.280 nan 0.000 0.535 202 K N 0.617 121.003 120.400 -0.022 0.000 2.217 202 K HA 0.010 4.331 4.320 0.001 0.000 0.202 202 K C 0.627 177.176 176.600 -0.084 0.000 1.051 202 K CA 0.171 56.431 56.287 -0.045 0.000 0.952 202 K CB 0.352 32.804 32.500 -0.080 0.000 0.736 202 K HN -0.063 nan 8.250 nan 0.000 0.453 203 V N 4.790 124.596 119.914 -0.179 0.000 2.446 203 V HA 0.048 4.168 4.120 0.001 0.000 0.276 203 V C -1.932 174.171 176.094 0.015 0.000 1.030 203 V CA -1.553 60.579 62.300 -0.280 0.000 1.033 203 V CB 0.022 31.374 31.823 -0.786 0.000 0.993 203 V HN 0.140 nan 8.190 nan 0.000 0.477 204 P HA 0.162 nan 4.420 nan 0.000 0.272 204 P C -0.221 177.303 177.300 0.374 0.000 1.230 204 P CA -0.493 62.707 63.100 0.168 0.000 0.788 204 P CB 0.638 32.389 31.700 0.086 0.000 0.949 205 E N 1.004 121.404 120.200 0.335 0.000 2.373 205 E HA 0.481 4.832 4.350 0.001 0.000 0.267 205 E C -0.761 176.023 176.600 0.307 0.000 1.032 205 E CA -0.811 55.798 56.400 0.348 0.000 0.889 205 E CB 0.542 30.358 29.700 0.193 0.000 0.984 205 E HN 0.502 nan 8.360 nan 0.000 0.425 206 A N 3.141 126.166 122.820 0.341 0.000 2.552 206 A HA 0.291 4.612 4.320 0.001 0.000 0.288 206 A C -0.255 177.455 177.584 0.210 0.000 1.193 206 A CA -0.470 51.731 52.037 0.273 0.000 0.713 206 A CB 1.248 20.461 19.000 0.356 0.000 1.305 206 A HN 0.700 nan 8.150 nan 0.000 0.424 207 D N -0.520 119.992 120.400 0.186 0.000 2.123 207 D HA 0.043 4.684 4.640 0.001 0.000 0.196 207 D C 0.430 176.903 176.300 0.289 0.000 0.992 207 D CA 2.232 56.348 54.000 0.193 0.000 0.833 207 D CB 0.199 41.086 40.800 0.145 0.000 0.954 207 D HN 0.430 nan 8.370 nan 0.000 0.455 208 I N -1.358 119.388 120.570 0.295 0.000 2.918 208 I HA 0.239 4.410 4.170 0.001 0.000 0.301 208 I C -1.668 174.715 176.117 0.444 0.000 1.312 208 I CA -0.961 60.505 61.300 0.277 0.000 1.007 208 I CB 1.458 39.589 38.000 0.218 0.000 1.281 208 I HN -0.189 nan 8.210 nan 0.000 0.440 209 W N 6.104 127.489 121.300 0.142 0.000 2.391 209 W HA 0.509 5.170 4.660 0.001 0.000 0.311 209 W C -0.613 175.984 176.519 0.131 0.000 1.087 209 W CA -0.981 56.440 57.345 0.126 0.000 1.209 209 W CB 1.381 30.919 29.460 0.129 0.000 1.273 209 W HN 0.016 nan 8.180 nan 0.000 0.482 210 V N 5.355 125.436 119.914 0.278 0.000 2.348 210 V HA 0.241 4.362 4.120 0.001 0.000 0.270 210 V C -0.076 176.102 176.094 0.140 0.000 1.037 210 V CA -0.832 61.583 62.300 0.192 0.000 0.872 210 V CB 0.609 32.510 31.823 0.131 0.000 1.002 210 V HN 0.209 nan 8.190 nan 0.000 0.464 211 V N 5.007 125.015 119.914 0.156 0.000 2.328 211 V HA 0.406 4.527 4.120 0.001 0.000 0.278 211 V C 0.763 176.887 176.094 0.050 0.000 1.021 211 V CA 0.360 62.706 62.300 0.077 0.000 0.838 211 V CB 1.354 33.211 31.823 0.057 0.000 0.999 211 V HN 1.002 nan 8.190 nan 0.000 0.447 212 S N 2.866 118.578 115.700 0.020 0.000 2.679 212 S HA 0.337 4.808 4.470 0.001 0.000 0.258 212 S C 0.864 175.457 174.600 -0.012 0.000 1.068 212 S CA 0.402 58.612 58.200 0.018 0.000 1.115 212 S CB 0.432 63.662 63.200 0.050 0.000 1.078 212 S HN 0.973 nan 8.310 nan 0.000 0.603 213 A N 3.004 125.810 122.820 -0.024 0.000 2.546 213 A HA 0.349 4.670 4.320 0.001 0.000 0.243 213 A C 1.035 178.586 177.584 -0.055 0.000 1.063 213 A CA 0.520 52.538 52.037 -0.031 0.000 0.757 213 A CB 0.040 19.016 19.000 -0.040 0.000 0.991 213 A HN 0.571 nan 8.150 nan 0.000 0.503 214 D N 0.343 120.717 120.400 -0.044 0.000 2.379 214 D HA 0.181 4.821 4.640 0.001 0.000 0.208 214 D C 0.626 176.904 176.300 -0.036 0.000 1.065 214 D CA 1.125 55.092 54.000 -0.056 0.000 0.848 214 D CB -0.715 40.055 40.800 -0.051 0.000 0.949 214 D HN 0.759 nan 8.370 nan 0.000 0.509 215 H N 0.857 119.914 119.070 -0.022 0.000 2.481 215 H HA 0.610 5.167 4.556 0.001 0.000 0.333 215 H C -2.548 172.759 175.328 -0.034 0.000 1.066 215 H CA -1.803 54.242 56.048 -0.005 0.000 1.209 215 H CB 1.183 30.965 29.762 0.033 0.000 1.445 215 H HN 0.001 nan 8.280 nan 0.000 0.488 216 P HA 0.165 nan 4.420 nan 0.000 0.302 216 P C 1.228 178.428 177.300 -0.167 0.000 1.307 216 P CA -0.347 62.706 63.100 -0.078 0.000 0.754 216 P CB 0.411 32.044 31.700 -0.112 0.000 1.298 217 F N 0.321 120.163 119.950 -0.180 0.000 2.120 217 F HA -0.170 4.357 4.527 0.001 0.000 0.300 217 F C 1.209 176.852 175.800 -0.262 0.000 1.095 217 F CA 1.798 59.685 58.000 -0.189 0.000 1.249 217 F CB -1.974 36.929 39.000 -0.160 0.000 0.995 217 F HN 0.177 nan 8.300 nan 0.000 0.480 218 N N 1.497 119.246 118.700 -1.585 0.000 2.327 218 N HA -0.008 4.732 4.740 0.001 0.000 0.231 218 N C 1.200 176.041 175.510 -1.114 0.000 1.130 218 N CA 0.204 52.454 53.050 -1.333 0.000 0.845 218 N CB -0.184 37.301 38.487 -1.671 0.000 1.073 218 N HN 0.494 nan 8.380 nan 0.000 0.496 219 L N 0.491 121.246 121.223 -0.779 0.000 1.990 219 L HA -0.079 4.262 4.340 0.001 0.000 0.213 219 L C 1.993 178.651 176.870 -0.354 0.000 1.072 219 L CA 1.384 55.935 54.840 -0.481 0.000 0.755 219 L CB -0.563 41.341 42.059 -0.257 0.000 0.889 219 L HN 0.198 nan 8.230 nan 0.000 0.432 220 I N -0.045 120.278 120.570 -0.411 0.000 2.454 220 I HA -0.267 3.903 4.170 0.001 0.000 0.254 220 I C 1.970 177.795 176.117 -0.487 0.000 1.156 220 I CA 1.497 62.505 61.300 -0.487 0.000 1.433 220 I CB -0.615 36.986 38.000 -0.664 0.000 1.082 220 I HN 0.434 nan 8.210 nan 0.000 0.432 221 N N -0.624 117.823 118.700 -0.422 0.000 2.084 221 N HA -0.224 4.517 4.740 0.001 0.000 0.190 221 N C 1.451 176.955 175.510 -0.010 0.000 1.030 221 N CA 1.647 54.560 53.050 -0.228 0.000 0.849 221 N CB -0.364 37.972 38.487 -0.251 0.000 1.012 221 N HN 0.332 nan 8.380 nan 0.000 0.423 222 W N 1.115 122.365 121.300 -0.083 0.000 2.354 222 W HA -0.010 4.650 4.660 0.001 0.000 0.315 222 W C 2.188 178.746 176.519 0.065 0.000 1.206 222 W CA 0.253 57.663 57.345 0.109 0.000 1.290 222 W CB -1.227 28.309 29.460 0.126 0.000 1.152 222 W HN -0.110 nan 8.180 nan 0.000 0.489 223 V N 0.986 120.975 119.914 0.125 0.000 2.282 223 V HA -0.370 3.751 4.120 0.001 0.000 0.249 223 V C 2.125 178.106 176.094 -0.189 0.000 1.057 223 V CA 2.447 64.718 62.300 -0.049 0.000 1.032 223 V CB -1.224 30.461 31.823 -0.231 0.000 0.645 223 V HN 0.199 nan 8.190 nan 0.000 0.447 224 N N 0.238 118.779 118.700 -0.265 0.000 2.043 224 N HA -0.238 4.503 4.740 0.001 0.000 0.193 224 N C 1.911 177.383 175.510 -0.062 0.000 1.037 224 N CA 2.021 54.954 53.050 -0.195 0.000 0.851 224 N CB -0.292 38.159 38.487 -0.061 0.000 1.027 224 N HN 0.446 nan 8.380 nan 0.000 0.422 225 K N -1.025 119.412 120.400 0.062 0.000 2.032 225 K HA -0.243 4.078 4.320 0.001 0.000 0.209 225 K C 2.110 178.804 176.600 0.157 0.000 1.048 225 K CA 1.399 57.756 56.287 0.118 0.000 0.927 225 K CB -0.441 32.171 32.500 0.187 0.000 0.712 225 K HN 0.354 nan 8.250 nan 0.000 0.441 226 Y N 0.982 121.353 120.300 0.118 0.000 2.145 226 Y HA -0.299 4.251 4.550 0.001 0.000 0.286 226 Y C 2.287 178.119 175.900 -0.112 0.000 1.145 226 Y CA 1.889 59.980 58.100 -0.015 0.000 1.148 226 Y CB -0.461 37.883 38.460 -0.193 0.000 0.981 226 Y HN 0.166 nan 8.280 nan 0.000 0.507 227 C N -1.008 118.256 119.300 -0.059 0.000 2.435 227 C HA -0.100 4.361 4.460 0.001 0.000 0.279 227 C C 2.781 177.741 174.990 -0.050 0.000 1.321 227 C CA 0.853 59.784 59.018 -0.145 0.000 1.752 227 C CB -1.151 26.578 27.740 -0.018 0.000 1.959 227 C HN 0.509 nan 8.230 nan 0.000 0.500 228 V N 1.050 120.901 119.914 -0.105 0.000 2.343 228 V HA -0.221 3.900 4.120 0.001 0.000 0.247 228 V C 2.537 178.616 176.094 -0.026 0.000 1.051 228 V CA 1.916 64.189 62.300 -0.045 0.000 1.036 228 V CB -0.557 31.199 31.823 -0.112 0.000 0.654 228 V HN 0.529 nan 8.190 nan 0.000 0.451 229 R N 0.184 120.621 120.500 -0.105 0.000 2.115 229 R HA 0.055 4.395 4.340 0.001 0.000 0.226 229 R C 2.072 178.256 176.300 -0.194 0.000 1.100 229 R CA 1.227 57.251 56.100 -0.127 0.000 0.980 229 R CB -0.374 29.852 30.300 -0.124 0.000 0.875 229 R HN 0.495 nan 8.270 nan 0.000 0.445 230 A N 0.817 123.440 122.820 -0.329 0.000 2.275 230 A HA 0.060 4.381 4.320 0.001 0.000 0.212 230 A C -0.028 177.459 177.584 -0.161 0.000 1.201 230 A CA -0.172 51.670 52.037 -0.325 0.000 0.843 230 A CB -0.158 18.484 19.000 -0.597 0.000 0.873 230 A HN 0.392 nan 8.150 nan 0.000 0.492 231 N N -0.666 117.985 118.700 -0.081 0.000 2.714 231 N HA -0.188 4.552 4.740 0.001 0.000 0.252 231 N C -0.237 175.241 175.510 -0.054 0.000 1.014 231 N CA 1.136 54.172 53.050 -0.023 0.000 0.735 231 N CB -1.012 37.456 38.487 -0.031 0.000 0.924 231 N HN 0.666 nan 8.380 nan 0.000 0.540 232 Q N 0.266 120.017 119.800 -0.082 0.000 2.372 232 Q HA 0.453 4.793 4.340 0.001 0.000 0.259 232 Q C -2.689 173.267 176.000 -0.074 0.000 0.993 232 Q CA -2.226 53.458 55.803 -0.198 0.000 0.854 232 Q CB 1.244 29.639 28.738 -0.572 0.000 1.231 232 Q HN 0.061 nan 8.270 nan 0.000 0.462 233 P HA 0.065 nan 4.420 nan 0.000 0.266 233 P C -1.519 175.755 177.300 -0.045 0.000 1.195 233 P CA 0.308 63.310 63.100 -0.163 0.000 0.768 233 P CB 0.129 31.696 31.700 -0.221 0.000 0.838 234 Y N 1.138 121.404 120.300 -0.056 0.000 2.625 234 Y HA 0.778 5.328 4.550 0.001 0.000 0.338 234 Y C -1.715 174.198 175.900 0.021 0.000 1.123 234 Y CA -1.687 56.432 58.100 0.033 0.000 1.046 234 Y CB 1.096 39.618 38.460 0.103 0.000 1.299 234 Y HN 0.280 nan 8.280 nan 0.000 0.464 235 I N 2.491 123.224 120.570 0.272 0.000 2.582 235 I HA 0.419 4.589 4.170 0.001 0.000 0.292 235 I C -1.453 174.858 176.117 0.324 0.000 1.066 235 I CA -0.748 60.669 61.300 0.195 0.000 1.053 235 I CB 1.674 39.732 38.000 0.098 0.000 1.241 235 I HN 0.947 nan 8.210 nan 0.000 0.421 236 N N 5.320 124.200 118.700 0.300 0.000 2.487 236 N HA 0.805 5.545 4.740 0.001 0.000 0.292 236 N C -1.307 174.320 175.510 0.195 0.000 1.108 236 N CA -0.326 52.858 53.050 0.223 0.000 0.956 236 N CB 1.652 40.262 38.487 0.205 0.000 1.176 236 N HN 0.714 nan 8.380 nan 0.000 0.484 237 A N 1.242 124.156 122.820 0.156 0.000 2.589 237 A HA 0.738 5.059 4.320 0.001 0.000 0.296 237 A C -0.417 177.236 177.584 0.116 0.000 1.062 237 A CA -0.050 52.093 52.037 0.176 0.000 0.686 237 A CB 1.432 20.547 19.000 0.193 0.000 1.282 237 A HN 0.901 nan 8.150 nan 0.000 0.404 238 G N -0.378 108.501 108.800 0.131 0.000 2.552 238 G HA2 0.678 4.639 3.960 0.001 0.000 0.137 238 G HA3 0.678 4.639 3.960 0.001 0.000 0.137 238 G C -1.347 173.656 174.900 0.172 0.000 1.135 238 G CA 0.651 45.787 45.100 0.061 0.000 1.047 238 G HN 2.295 nan 8.290 nan 0.000 0.501 239 Y N -2.195 118.141 120.300 0.059 0.000 2.620 239 Y HA 0.656 5.206 4.550 0.001 0.000 0.331 239 Y C -1.185 174.739 175.900 0.041 0.000 1.173 239 Y CA -1.490 56.633 58.100 0.038 0.000 1.076 239 Y CB 1.384 39.866 38.460 0.036 0.000 1.336 239 Y HN 0.566 nan 8.280 nan 0.000 0.459 240 V N 4.382 124.382 119.914 0.143 0.000 2.284 240 V HA 0.313 4.434 4.120 0.001 0.000 0.274 240 V C -0.032 176.157 176.094 0.160 0.000 1.023 240 V CA -0.551 61.810 62.300 0.102 0.000 0.808 240 V CB -0.172 31.647 31.823 -0.007 0.000 1.035 240 V HN 0.945 nan 8.190 nan 0.000 0.445 241 N N 4.430 123.315 118.700 0.308 0.000 1.347 241 N HA -0.305 4.436 4.740 0.001 0.000 0.141 241 N C 0.988 176.573 175.510 0.125 0.000 0.677 241 N CA 2.383 55.565 53.050 0.219 0.000 1.016 241 N CB -0.710 37.857 38.487 0.133 0.000 1.268 241 N HN 0.985 nan 8.380 nan 0.000 0.487 242 D N 1.149 121.564 120.400 0.026 0.000 2.336 242 D HA 0.235 4.876 4.640 0.001 0.000 0.229 242 D C 0.327 176.590 176.300 -0.062 0.000 1.061 242 D CA 0.417 54.415 54.000 -0.005 0.000 0.875 242 D CB -0.275 40.510 40.800 -0.025 0.000 0.904 242 D HN 0.532 nan 8.370 nan 0.000 0.525 243 I N 0.780 121.284 120.570 -0.111 0.000 2.389 243 I HA 0.434 4.604 4.170 0.001 0.000 0.288 243 I C -0.101 176.002 176.117 -0.023 0.000 0.999 243 I CA -1.431 59.727 61.300 -0.236 0.000 1.129 243 I CB 1.795 39.424 38.000 -0.618 0.000 1.288 243 I HN -0.043 nan 8.210 nan 0.000 0.444 244 A N 6.749 129.591 122.820 0.036 0.000 2.409 244 A HA 0.612 4.933 4.320 0.001 0.000 0.262 244 A C -0.321 177.364 177.584 0.168 0.000 1.113 244 A CA -0.174 51.945 52.037 0.137 0.000 0.790 244 A CB 0.379 19.455 19.000 0.127 0.000 1.046 244 A HN 0.495 nan 8.150 nan 0.000 0.496 245 V N 3.544 123.583 119.914 0.209 0.000 2.588 245 V HA 0.686 4.807 4.120 0.001 0.000 0.304 245 V C -0.715 175.564 176.094 0.308 0.000 1.042 245 V CA -0.359 62.057 62.300 0.192 0.000 0.877 245 V CB 1.043 32.924 31.823 0.098 0.000 0.996 245 V HN 0.913 nan 8.190 nan 0.000 0.425 246 F N 1.439 121.433 119.950 0.073 0.000 2.626 246 F HA 1.015 5.543 4.527 0.001 0.000 0.311 246 F C 0.095 175.937 175.800 0.070 0.000 1.088 246 F CA -0.615 57.429 58.000 0.073 0.000 0.949 246 F CB 1.589 40.627 39.000 0.063 0.000 1.322 246 F HN 1.133 nan 8.300 nan 0.000 0.461 247 G N 1.415 110.238 108.800 0.038 0.000 2.730 247 G HA2 0.121 4.081 3.960 0.001 0.000 0.686 247 G HA3 0.121 4.081 3.960 0.001 0.000 0.686 247 G C -3.375 171.565 174.900 0.066 0.000 1.343 247 G CA -0.742 44.329 45.100 -0.049 0.000 0.826 247 G HN 0.709 nan 8.290 nan 0.000 0.582 248 P HA 0.430 nan 4.420 nan 0.000 0.276 248 P C -0.176 177.096 177.300 -0.047 0.000 1.252 248 P CA -0.555 62.542 63.100 -0.005 0.000 0.802 248 P CB 1.228 32.940 31.700 0.020 0.000 1.035 249 L N 2.764 123.916 121.223 -0.118 0.000 2.259 249 L HA 0.295 4.636 4.340 0.001 0.000 0.288 249 L C -0.399 176.281 176.870 -0.317 0.000 1.051 249 L CA -1.038 53.664 54.840 -0.230 0.000 0.824 249 L CB -0.130 41.801 42.059 -0.213 0.000 1.206 249 L HN 0.306 nan 8.230 nan 0.000 0.429 250 Y N 5.390 125.286 120.300 -0.674 0.000 2.393 250 Y HA 0.420 4.970 4.550 0.001 0.000 0.338 250 Y C -0.782 174.824 175.900 -0.490 0.000 1.029 250 Y CA -0.439 57.282 58.100 -0.633 0.000 1.239 250 Y CB 0.937 38.793 38.460 -1.006 0.000 1.170 250 Y HN 0.250 nan 8.280 nan 0.000 0.515 251 V N 9.647 129.023 119.914 -0.895 0.000 2.349 251 V HA 0.307 4.428 4.120 0.001 0.000 0.284 251 V C -2.274 173.305 176.094 -0.859 0.000 1.014 251 V CA -2.318 59.550 62.300 -0.720 0.000 0.826 251 V CB 1.215 32.843 31.823 -0.324 0.000 1.009 251 V HN 0.742 nan 8.190 nan 0.000 0.431 252 P HA 0.051 nan 4.420 nan 0.000 0.257 252 P C 1.148 178.302 177.300 -0.245 0.000 1.162 252 P CA 1.841 64.642 63.100 -0.499 0.000 0.762 252 P CB 0.266 31.831 31.700 -0.225 0.000 0.753 253 G N 2.892 111.606 108.800 -0.144 0.000 2.184 253 G HA2 -0.341 3.620 3.960 0.001 0.000 0.264 253 G HA3 -0.341 3.620 3.960 0.001 0.000 0.264 253 G C 0.971 175.825 174.900 -0.076 0.000 0.975 253 G CA 0.737 45.795 45.100 -0.070 0.000 0.642 253 G HN 0.602 nan 8.290 nan 0.000 0.536 254 K N 0.029 120.354 120.400 -0.124 0.000 2.325 254 K HA 0.216 4.537 4.320 0.001 0.000 0.203 254 K C 1.418 177.966 176.600 -0.086 0.000 1.128 254 K CA 1.349 57.578 56.287 -0.097 0.000 0.931 254 K CB 0.375 32.813 32.500 -0.103 0.000 1.125 254 K HN 0.557 nan 8.250 nan 0.000 0.487 255 T N -1.677 112.804 114.554 -0.123 0.000 2.937 255 T HA 0.604 4.955 4.350 0.001 0.000 0.283 255 T C 0.619 175.330 174.700 0.019 0.000 1.012 255 T CA -0.763 61.296 62.100 -0.069 0.000 0.997 255 T CB 1.558 70.364 68.868 -0.104 0.000 1.136 255 T HN 0.165 nan 8.240 nan 0.000 0.551 256 G N -0.912 107.911 108.800 0.038 0.000 2.634 256 G HA2 0.450 4.411 3.960 0.001 0.000 0.255 256 G HA3 0.450 4.411 3.960 0.001 0.000 0.255 256 G C 0.504 175.509 174.900 0.176 0.000 1.205 256 G CA -0.260 44.888 45.100 0.081 0.000 0.884 256 G HN 1.290 nan 8.290 nan 0.000 0.549 257 C N -0.413 118.965 119.300 0.130 0.000 2.451 257 C HA 0.553 5.013 4.460 0.001 0.000 0.391 257 C C 1.569 176.609 174.990 0.084 0.000 1.286 257 C CA -1.000 58.054 59.018 0.060 0.000 1.935 257 C CB 0.348 28.010 27.740 -0.130 0.000 2.188 257 C HN 0.738 nan 8.230 nan 0.000 0.523 258 Y N 0.310 120.612 120.300 0.003 0.000 2.403 258 Y HA -0.011 4.540 4.550 0.002 0.000 0.291 258 Y C 2.331 178.232 175.900 0.001 0.000 1.143 258 Y CA 2.401 60.519 58.100 0.029 0.000 1.257 258 Y CB -0.034 38.464 38.460 0.064 0.000 0.984 258 Y HN 0.854 nan 8.280 nan 0.000 0.550 259 E N -1.827 118.426 120.200 0.088 0.000 2.460 259 E HA 0.028 4.379 4.350 0.001 0.000 0.200 259 E C 2.035 178.631 176.600 -0.007 0.000 1.011 259 E CA 0.369 56.794 56.400 0.042 0.000 0.912 259 E CB -0.396 29.344 29.700 0.066 0.000 0.953 259 E HN 0.431 nan 8.360 nan 0.000 0.494 260 C N 1.055 120.348 119.300 -0.012 0.000 2.376 260 C HA -0.131 4.330 4.460 0.001 0.000 0.275 260 C C 0.692 175.662 174.990 -0.032 0.000 1.200 260 C CA 0.816 59.825 59.018 -0.015 0.000 1.756 260 C CB -0.483 27.252 27.740 -0.008 0.000 2.050 260 C HN 0.334 nan 8.230 nan 0.000 0.460 261 Q N -0.057 119.706 119.800 -0.062 0.000 2.331 261 Q HA 0.402 4.743 4.340 0.001 0.000 0.267 261 Q C -0.322 175.623 176.000 -0.092 0.000 1.006 261 Q CA -0.122 55.641 55.803 -0.067 0.000 0.818 261 Q CB 0.978 29.674 28.738 -0.068 0.000 1.276 261 Q HN 0.441 nan 8.270 nan 0.000 0.450 262 K N 1.860 122.224 120.400 -0.061 0.000 2.111 262 K HA 0.343 4.664 4.320 0.001 0.000 0.249 262 K C 0.853 177.418 176.600 -0.058 0.000 1.157 262 K CA 0.034 56.287 56.287 -0.057 0.000 1.048 262 K CB -0.862 31.623 32.500 -0.026 0.000 1.498 262 K HN 0.545 nan 8.250 nan 0.000 0.344 263 V N -1.578 118.279 119.914 -0.096 0.000 3.621 263 V HA 0.242 4.363 4.120 0.001 0.000 0.263 263 V C 0.813 176.874 176.094 -0.055 0.000 1.272 263 V CA -0.059 62.200 62.300 -0.068 0.000 1.080 263 V CB -0.028 31.751 31.823 -0.074 0.000 0.816 263 V HN 0.298 nan 8.190 nan 0.000 0.451 268 Y N 0.069 120.144 120.300 -0.375 0.000 2.409 268 Y HA 0.860 5.411 4.550 0.001 0.000 0.339 268 Y C 0.840 176.624 175.900 -0.194 0.000 1.033 268 Y CA -1.120 56.815 58.100 -0.275 0.000 1.094 268 Y CB 1.438 39.710 38.460 -0.313 0.000 1.210 268 Y HN 2.134 nan 8.280 nan 0.000 0.456 269 G N 0.558 109.284 108.800 -0.124 0.000 2.343 269 G HA2 0.563 4.524 3.960 0.001 0.000 0.298 269 G HA3 0.563 4.524 3.960 0.001 0.000 0.298 269 G C -1.020 173.848 174.900 -0.054 0.000 1.644 269 G CA 0.054 45.107 45.100 -0.078 0.000 0.958 269 G HN 2.045 nan 8.290 nan 0.000 0.702 270 S N -0.196 115.483 115.700 -0.034 0.000 2.565 270 S HA 0.631 5.102 4.470 0.001 0.000 0.269 270 S C 0.708 175.302 174.600 -0.010 0.000 1.153 270 S CA 0.262 58.448 58.200 -0.024 0.000 0.835 270 S CB 1.641 64.825 63.200 -0.027 0.000 1.122 270 S HN 0.648 nan 8.310 nan 0.000 0.462 271 E N 1.717 121.912 120.200 -0.007 0.000 2.008 271 E HA 0.179 4.530 4.350 0.001 0.000 0.191 271 E C 1.074 177.676 176.600 0.004 0.000 0.986 271 E CA 1.630 58.029 56.400 -0.001 0.000 0.807 271 E CB -0.526 29.173 29.700 -0.002 0.000 0.766 271 E HN 0.801 nan 8.360 nan 0.000 0.450 272 K N 1.661 122.064 120.400 0.005 0.000 2.295 272 K HA 0.083 4.404 4.320 0.001 0.000 0.270 272 K C 0.683 177.299 176.600 0.027 0.000 1.011 272 K CA -0.036 56.260 56.287 0.014 0.000 0.953 272 K CB 0.077 32.583 32.500 0.011 0.000 0.956 272 K HN 0.015 nan 8.250 nan 0.000 0.477 273 E N 0.823 121.049 120.200 0.043 0.000 2.364 273 E HA -0.099 4.251 4.350 0.001 0.000 0.196 273 E C 1.309 178.009 176.600 0.167 0.000 0.990 273 E CA 0.573 57.019 56.400 0.076 0.000 0.886 273 E CB 0.267 29.994 29.700 0.044 0.000 0.866 273 E HN 0.850 nan 8.360 nan 0.000 0.493 274 N N 1.399 120.179 118.700 0.134 0.000 2.573 274 N HA -0.121 4.620 4.740 0.001 0.000 0.187 274 N C 1.689 177.283 175.510 0.141 0.000 1.107 274 N CA 0.910 54.084 53.050 0.207 0.000 0.918 274 N CB -0.072 38.479 38.487 0.108 0.000 0.966 274 N HN 0.372 nan 8.380 nan 0.000 0.448 275 I N -4.001 116.593 120.570 0.040 0.000 4.433 275 I HA 0.300 4.471 4.170 0.001 0.000 0.322 275 I C 1.664 177.713 176.117 -0.112 0.000 1.284 275 I CA -0.083 61.163 61.300 -0.089 0.000 1.269 275 I CB 0.017 37.988 38.000 -0.049 0.000 1.219 275 I HN -0.266 nan 8.210 nan 0.000 0.436 276 D N 2.192 122.583 120.400 -0.014 0.000 2.123 276 D HA -0.311 4.329 4.640 0.001 0.000 0.196 276 D C 2.321 178.613 176.300 -0.013 0.000 0.992 276 D CA 2.202 56.196 54.000 -0.011 0.000 0.833 276 D CB -0.170 40.645 40.800 0.025 0.000 0.954 276 D HN 0.667 nan 8.370 nan 0.000 0.455 277 H N 0.229 119.285 119.070 -0.025 0.000 2.457 277 H HA 0.027 4.583 4.556 0.001 0.000 0.294 277 H C 1.627 176.942 175.328 -0.021 0.000 1.064 277 H CA 1.011 57.045 56.048 -0.022 0.000 1.330 277 H CB -0.217 29.536 29.762 -0.015 0.000 1.395 277 H HN 0.170 nan 8.280 nan 0.000 0.541 278 K N 0.651 120.686 120.400 -0.608 0.000 2.057 278 K HA -0.005 4.316 4.320 0.001 0.000 0.206 278 K C 2.522 179.014 176.600 -0.181 0.000 1.050 278 K CA 1.361 57.407 56.287 -0.402 0.000 0.935 278 K CB 0.112 32.374 32.500 -0.396 0.000 0.715 278 K HN 0.230 nan 8.250 nan 0.000 0.439 279 I N 1.526 122.006 120.570 -0.150 0.000 2.163 279 I HA -0.306 3.865 4.170 0.001 0.000 0.243 279 I C 2.155 178.218 176.117 -0.089 0.000 1.085 279 I CA 1.486 62.724 61.300 -0.104 0.000 1.347 279 I CB -0.201 37.740 38.000 -0.098 0.000 1.044 279 I HN 0.099 nan 8.210 nan 0.000 0.408 280 K N 0.163 120.515 120.400 -0.079 0.000 2.148 280 K HA -0.176 4.145 4.320 0.001 0.000 0.204 280 K C 2.018 178.597 176.600 -0.035 0.000 1.050 280 K CA 1.088 57.337 56.287 -0.064 0.000 0.942 280 K CB -0.173 32.301 32.500 -0.042 0.000 0.724 280 K HN 0.141 nan 8.250 nan 0.000 0.446 281 L N 1.265 122.473 121.223 -0.026 0.000 2.044 281 L HA -0.070 4.271 4.340 0.001 0.000 0.205 281 L C 1.823 178.691 176.870 -0.002 0.000 1.075 281 L CA 1.449 56.287 54.840 -0.004 0.000 0.747 281 L CB -0.197 41.864 42.059 0.003 0.000 0.903 281 L HN 0.107 nan 8.230 nan 0.000 0.435 282 I N 0.070 120.628 120.570 -0.019 0.000 2.163 282 I HA -0.321 3.850 4.170 0.001 0.000 0.243 282 I C 1.983 178.118 176.117 0.030 0.000 1.085 282 I CA 1.336 62.636 61.300 0.001 0.000 1.347 282 I CB -0.527 37.461 38.000 -0.019 0.000 1.044 282 I HN 0.384 nan 8.210 nan 0.000 0.408 283 N N 0.516 119.212 118.700 -0.005 0.000 2.244 283 N HA -0.135 4.606 4.740 0.001 0.000 0.183 283 N C 2.021 177.568 175.510 0.061 0.000 1.016 283 N CA 1.668 54.717 53.050 -0.001 0.000 0.866 283 N CB -0.359 38.069 38.487 -0.099 0.000 0.980 283 N HN 0.416 nan 8.380 nan 0.000 0.430 284 S N 0.615 116.338 115.700 0.037 0.000 2.423 284 S HA -0.000 4.471 4.470 0.001 0.000 0.231 284 S C 1.753 176.398 174.600 0.076 0.000 1.014 284 S CA 0.498 58.729 58.200 0.052 0.000 0.965 284 S CB -0.089 63.129 63.200 0.030 0.000 0.785 284 S HN 0.198 nan 8.310 nan 0.000 0.495 285 R N -0.298 120.249 120.500 0.077 0.000 2.313 285 R HA 0.276 4.617 4.340 0.001 0.000 0.199 285 R C -0.050 176.306 176.300 0.093 0.000 0.958 285 R CA -0.265 55.875 56.100 0.067 0.000 1.047 285 R CB -0.222 30.104 30.300 0.044 0.000 0.955 285 R HN 0.506 nan 8.270 nan 0.000 0.481 286 F N 2.097 122.045 119.950 -0.004 0.000 2.607 286 F HA 0.009 4.536 4.527 0.001 0.000 0.374 286 F C -0.035 175.773 175.800 0.014 0.000 1.104 286 F CA 0.556 58.557 58.000 0.002 0.000 1.296 286 F CB 0.385 39.382 39.000 -0.005 0.000 1.085 286 F HN -0.325 nan 8.300 nan 0.000 0.584 287 K N 7.833 127.693 120.400 -0.900 0.000 2.535 287 K HA 0.404 4.724 4.320 0.001 0.000 0.250 287 K C -2.630 173.317 176.600 -1.089 0.000 0.948 287 K CA -2.095 53.732 56.287 -0.766 0.000 0.796 287 K CB 1.549 33.862 32.500 -0.313 0.000 1.216 287 K HN 0.329 nan 8.250 nan 0.000 0.432 288 P HA -0.001 nan 4.420 nan 0.000 0.266 288 P C -0.822 176.421 177.300 -0.095 0.000 1.195 288 P CA -0.230 62.679 63.100 -0.318 0.000 0.768 288 P CB 0.912 32.697 31.700 0.143 0.000 0.838 289 A N 2.720 125.542 122.820 0.002 0.000 3.037 289 A HA 0.271 4.591 4.320 0.001 0.000 0.272 289 A C 0.999 178.596 177.584 0.021 0.000 1.723 289 A CA -0.239 51.797 52.037 -0.002 0.000 1.413 289 A CB -1.389 17.606 19.000 -0.008 0.000 1.112 289 A HN 0.606 nan 8.150 nan 0.000 0.606 290 T N -1.187 113.377 114.554 0.017 0.000 2.919 290 T HA 0.485 4.836 4.350 0.001 0.000 0.302 290 T C -0.625 174.082 174.700 0.011 0.000 1.031 290 T CA -0.115 61.927 62.100 -0.096 0.000 1.127 290 T CB 0.456 69.289 68.868 -0.059 0.000 0.952 290 T HN 0.569 nan 8.240 nan 0.000 0.540 291 F N 2.578 122.360 119.950 -0.280 0.000 2.607 291 F HA 0.639 5.167 4.527 0.001 0.000 0.322 291 F C 0.660 176.335 175.800 -0.207 0.000 1.176 291 F CA -1.351 56.539 58.000 -0.182 0.000 0.977 291 F CB 0.989 39.902 39.000 -0.145 0.000 1.242 291 F HN 0.819 nan 8.300 nan 0.000 0.465 292 A N 6.534 129.111 122.820 -0.405 0.000 1.917 292 A HA -0.052 4.269 4.320 0.001 0.000 0.219 292 A C -1.001 176.303 177.584 -0.467 0.000 1.182 292 A CA 2.101 53.912 52.037 -0.376 0.000 0.633 292 A CB -1.755 17.083 19.000 -0.269 0.000 0.819 292 A HN 0.644 nan 8.150 nan 0.000 0.448 293 P HA -0.113 nan 4.420 nan 0.000 0.215 293 P C 1.669 178.793 177.300 -0.293 0.000 1.153 293 P CA 1.377 64.190 63.100 -0.478 0.000 0.853 293 P CB -0.145 31.201 31.700 -0.590 0.000 0.788 294 V N 0.627 120.396 119.914 -0.241 0.000 2.261 294 V HA -0.267 3.853 4.120 0.001 0.000 0.246 294 V C 2.449 178.445 176.094 -0.164 0.000 1.047 294 V CA 2.131 64.361 62.300 -0.117 0.000 1.015 294 V CB -1.374 30.416 31.823 -0.055 0.000 0.642 294 V HN 0.261 nan 8.190 nan 0.000 0.446 295 N N 0.708 119.233 118.700 -0.291 0.000 2.061 295 N HA -0.249 4.492 4.740 0.001 0.000 0.193 295 N C 1.624 177.003 175.510 -0.218 0.000 1.030 295 N CA 2.378 55.294 53.050 -0.224 0.000 0.856 295 N CB -0.342 37.993 38.487 -0.255 0.000 1.023 295 N HN 0.666 nan 8.380 nan 0.000 0.424 296 N N -0.197 118.290 118.700 -0.354 0.000 2.142 296 N HA -0.089 4.652 4.740 0.001 0.000 0.186 296 N C 1.885 177.232 175.510 -0.273 0.000 1.023 296 N CA 0.793 53.548 53.050 -0.490 0.000 0.852 296 N CB 0.127 38.301 38.487 -0.522 0.000 0.998 296 N HN 0.030 nan 8.380 nan 0.000 0.424 297 V N 1.809 121.614 119.914 -0.181 0.000 2.295 297 V HA -0.240 3.881 4.120 0.001 0.000 0.246 297 V C 2.454 178.478 176.094 -0.117 0.000 1.049 297 V CA 1.945 64.175 62.300 -0.117 0.000 1.024 297 V CB -0.780 31.013 31.823 -0.050 0.000 0.648 297 V HN 0.314 nan 8.190 nan 0.000 0.447 298 A N -0.050 122.742 122.820 -0.046 0.000 1.865 298 A HA -0.169 4.152 4.320 0.001 0.000 0.217 298 A C 2.435 179.989 177.584 -0.050 0.000 1.191 298 A CA 2.320 54.370 52.037 0.021 0.000 0.623 298 A CB -0.928 18.159 19.000 0.145 0.000 0.826 298 A HN 0.587 nan 8.150 nan 0.000 0.444 299 A N -0.269 122.521 122.820 -0.051 0.000 1.902 299 A HA 0.144 4.465 4.320 0.001 0.000 0.217 299 A C 2.524 180.065 177.584 -0.072 0.000 1.181 299 A CA 2.258 54.276 52.037 -0.031 0.000 0.623 299 A CB -1.068 17.924 19.000 -0.013 0.000 0.818 299 A HN 1.088 nan 8.150 nan 0.000 0.443 300 A N -0.246 122.499 122.820 -0.125 0.000 1.858 300 A HA -0.057 4.264 4.320 0.001 0.000 0.216 300 A C 2.173 179.641 177.584 -0.193 0.000 1.190 300 A CA 1.565 53.528 52.037 -0.123 0.000 0.617 300 A CB -0.655 18.272 19.000 -0.122 0.000 0.827 300 A HN 0.469 nan 8.150 nan 0.000 0.443 301 L N -0.951 120.049 121.223 -0.372 0.000 2.141 301 L HA -0.190 4.151 4.340 0.001 0.000 0.209 301 L C 2.801 179.332 176.870 -0.564 0.000 1.094 301 L CA 1.096 55.537 54.840 -0.666 0.000 0.763 301 L CB -0.639 40.568 42.059 -1.420 0.000 0.908 301 L HN 0.692 nan 8.230 nan 0.000 0.437 302 C N 0.223 119.315 119.300 -0.346 0.000 2.432 302 C HA -0.139 4.322 4.460 0.001 0.000 0.277 302 C C 3.122 178.118 174.990 0.009 0.000 1.249 302 C CA 0.900 59.904 59.018 -0.024 0.000 1.725 302 C CB -0.671 27.112 27.740 0.071 0.000 2.028 302 C HN 0.562 nan 8.230 nan 0.000 0.477 303 A N 0.323 123.133 122.820 -0.017 0.000 1.933 303 A HA 0.119 4.439 4.320 0.001 0.000 0.218 303 A C 2.470 180.073 177.584 0.031 0.000 1.175 303 A CA 2.197 54.248 52.037 0.023 0.000 0.628 303 A CB -1.089 17.922 19.000 0.017 0.000 0.814 303 A HN 0.883 nan 8.150 nan 0.000 0.444 304 A N -0.170 122.645 122.820 -0.009 0.000 1.930 304 A HA -0.142 4.179 4.320 0.001 0.000 0.217 304 A C 1.771 179.386 177.584 0.051 0.000 1.175 304 A CA 1.882 53.932 52.037 0.021 0.000 0.627 304 A CB -0.526 18.463 19.000 -0.018 0.000 0.815 304 A HN 0.427 nan 8.150 nan 0.000 0.443 305 D N -0.411 120.021 120.400 0.053 0.000 2.144 305 D HA -0.076 4.565 4.640 0.001 0.000 0.200 305 D C 2.049 178.420 176.300 0.118 0.000 0.978 305 D CA 1.173 55.226 54.000 0.089 0.000 0.833 305 D CB -0.263 40.626 40.800 0.148 0.000 0.961 305 D HN 0.191 nan 8.370 nan 0.000 0.470 306 V N 0.960 120.947 119.914 0.122 0.000 2.255 306 V HA -0.241 3.880 4.120 0.001 0.000 0.247 306 V C 2.475 178.676 176.094 0.178 0.000 1.051 306 V CA 1.262 63.663 62.300 0.168 0.000 1.018 306 V CB -0.411 31.495 31.823 0.139 0.000 0.641 306 V HN 0.210 nan 8.190 nan 0.000 0.445 307 I N -0.465 120.190 120.570 0.141 0.000 2.208 307 I HA -0.279 3.891 4.170 0.001 0.000 0.245 307 I C 2.564 178.781 176.117 0.167 0.000 1.097 307 I CA 1.747 63.144 61.300 0.162 0.000 1.363 307 I CB -0.417 37.708 38.000 0.209 0.000 1.051 307 I HN 0.274 nan 8.210 nan 0.000 0.413 308 K N 0.055 120.501 120.400 0.076 0.000 2.057 308 K HA -0.192 4.129 4.320 0.001 0.000 0.206 308 K C 2.112 178.655 176.600 -0.096 0.000 1.050 308 K CA 1.461 57.633 56.287 -0.192 0.000 0.935 308 K CB -0.310 31.998 32.500 -0.320 0.000 0.715 308 K HN 0.145 nan 8.250 nan 0.000 0.439 309 F N 1.905 121.794 119.950 -0.101 0.000 2.095 309 F HA -0.176 4.352 4.527 0.001 0.000 0.298 309 F C 1.798 177.556 175.800 -0.069 0.000 1.104 309 F CA 1.390 59.340 58.000 -0.084 0.000 1.232 309 F CB -0.173 38.795 39.000 -0.052 0.000 0.987 309 F HN -0.116 nan 8.300 nan 0.000 0.475 310 I N -0.156 120.309 120.570 -0.175 0.000 2.233 310 I HA -0.142 4.028 4.170 0.001 0.000 0.243 310 I C 2.717 178.707 176.117 -0.211 0.000 1.093 310 I CA 1.342 62.493 61.300 -0.248 0.000 1.380 310 I CB -1.300 36.660 38.000 -0.066 0.000 1.067 310 I HN 0.258 nan 8.210 nan 0.000 0.413 311 G N -0.076 108.661 108.800 -0.104 0.000 2.443 311 G HA2 -0.179 3.782 3.960 0.001 0.000 0.219 311 G HA3 -0.179 3.782 3.960 0.001 0.000 0.219 311 G C 1.052 175.907 174.900 -0.075 0.000 1.131 311 G CA 0.343 45.397 45.100 -0.076 0.000 0.775 311 G HN 0.261 nan 8.290 nan 0.000 0.547 312 K N -1.475 118.836 120.400 -0.149 0.000 3.472 312 K HA -0.278 4.043 4.320 0.001 0.000 0.315 312 K C 1.126 177.633 176.600 -0.155 0.000 1.320 312 K CA 1.584 57.759 56.287 -0.186 0.000 0.962 312 K CB -2.405 29.984 32.500 -0.185 0.000 1.251 312 K HN 0.815 nan 8.250 nan 0.000 0.443 313 Y N -1.169 118.999 120.300 -0.221 0.000 2.544 313 Y HA 0.426 4.977 4.550 0.001 0.000 0.286 313 Y C 0.745 176.517 175.900 -0.213 0.000 1.141 313 Y CA 0.334 58.302 58.100 -0.220 0.000 1.299 313 Y CB 0.540 38.855 38.460 -0.242 0.000 1.030 313 Y HN 0.054 nan 8.280 nan 0.000 0.543 314 S N -0.022 115.248 115.700 -0.716 0.000 2.543 314 S HA 0.179 4.650 4.470 0.001 0.000 0.274 314 S C -1.674 172.667 174.600 -0.433 0.000 1.149 314 S CA -0.958 56.877 58.200 -0.608 0.000 0.866 314 S CB 1.273 63.848 63.200 -1.043 0.000 1.111 314 S HN 0.419 nan 8.310 nan 0.000 0.457 315 E N 3.015 123.074 120.200 -0.234 0.000 2.299 315 E HA 0.328 4.679 4.350 0.001 0.000 0.272 315 E C -2.273 174.260 176.600 -0.111 0.000 1.043 315 E CA -1.587 54.732 56.400 -0.135 0.000 0.895 315 E CB 0.437 30.096 29.700 -0.069 0.000 1.011 315 E HN 0.262 nan 8.360 nan 0.000 0.432 316 P HA -0.090 nan 4.420 nan 0.000 0.267 316 P C 0.176 177.491 177.300 0.024 0.000 1.200 316 P CA -0.243 62.853 63.100 -0.005 0.000 0.772 316 P CB 0.560 32.279 31.700 0.033 0.000 0.855 317 L N 2.124 123.403 121.223 0.093 0.000 2.156 317 L HA -0.091 4.250 4.340 0.001 0.000 0.208 317 L C 1.835 178.721 176.870 0.027 0.000 1.095 317 L CA 1.843 56.745 54.840 0.103 0.000 0.770 317 L CB -1.525 40.676 42.059 0.237 0.000 0.914 317 L HN 0.369 nan 8.230 nan 0.000 0.439 318 S N -1.574 114.143 115.700 0.028 0.000 2.671 318 S HA 0.127 4.597 4.470 0.001 0.000 0.220 318 S C 0.593 175.140 174.600 -0.089 0.000 0.951 318 S CA -0.482 57.656 58.200 -0.102 0.000 0.932 318 S CB -0.541 62.590 63.200 -0.114 0.000 0.777 318 S HN 0.024 nan 8.310 nan 0.000 0.508 319 L N 3.709 124.893 121.223 -0.065 0.000 2.615 319 L HA 0.161 4.502 4.340 0.001 0.000 0.271 319 L C 0.773 177.598 176.870 -0.074 0.000 1.183 319 L CA 0.592 55.387 54.840 -0.075 0.000 0.933 319 L CB -1.151 40.874 42.059 -0.056 0.000 1.199 319 L HN 0.346 nan 8.230 nan 0.000 0.487 320 N N 1.694 120.350 118.700 -0.073 0.000 2.753 320 N HA -0.232 4.508 4.740 0.001 0.000 0.251 320 N C -0.231 175.229 175.510 -0.082 0.000 1.097 320 N CA 0.998 54.010 53.050 -0.063 0.000 0.786 320 N CB -0.674 37.782 38.487 -0.052 0.000 1.137 320 N HN 0.635 nan 8.380 nan 0.000 0.566 321 K N 0.193 120.530 120.400 -0.105 0.000 2.501 321 K HA 0.398 4.719 4.320 0.001 0.000 0.252 321 K C -0.364 176.133 176.600 -0.173 0.000 0.934 321 K CA -0.581 55.621 56.287 -0.141 0.000 0.797 321 K CB 2.634 35.041 32.500 -0.154 0.000 1.270 321 K HN 0.017 nan 8.250 nan 0.000 0.431 322 R N 3.773 124.170 120.500 -0.172 0.000 2.229 322 R HA 0.391 4.732 4.340 0.001 0.000 0.332 322 R C -0.855 175.317 176.300 -0.214 0.000 0.989 322 R CA -0.348 55.649 56.100 -0.171 0.000 0.842 322 R CB 0.400 30.632 30.300 -0.112 0.000 1.119 322 R HN 0.552 nan 8.270 nan 0.000 0.456 323 I N 3.421 123.778 120.570 -0.355 0.000 2.354 323 I HA 0.396 4.567 4.170 0.001 0.000 0.292 323 I C 0.571 176.637 176.117 -0.086 0.000 0.989 323 I CA -0.796 60.315 61.300 -0.315 0.000 1.188 323 I CB 2.058 39.674 38.000 -0.640 0.000 1.342 323 I HN 0.678 nan 8.210 nan 0.000 0.457 324 G N 6.947 115.821 108.800 0.123 0.000 2.470 324 G HA2 0.749 4.709 3.960 0.001 0.000 0.320 324 G HA3 0.749 4.709 3.960 0.001 0.000 0.320 324 G C -0.838 174.300 174.900 0.398 0.000 1.245 324 G CA -0.454 44.766 45.100 0.201 0.000 0.935 324 G HN 0.503 nan 8.290 nan 0.000 0.476 325 I N 2.163 122.915 120.570 0.303 0.000 2.382 325 I HA 0.255 4.426 4.170 0.001 0.000 0.286 325 I C -0.115 176.201 176.117 0.333 0.000 1.002 325 I CA -0.749 60.789 61.300 0.397 0.000 1.135 325 I CB 1.566 39.740 38.000 0.291 0.000 1.288 325 I HN 0.385 nan 8.210 nan 0.000 0.448 326 W N 4.502 125.866 121.300 0.107 0.000 2.190 326 W HA 0.051 4.713 4.660 0.003 0.000 0.330 326 W C 1.230 177.802 176.519 0.088 0.000 1.299 326 W CA -0.191 57.208 57.345 0.091 0.000 1.215 326 W CB 1.294 30.796 29.460 0.070 0.000 1.147 326 W HN 0.619 nan 8.180 nan 0.000 0.563 327 S N -0.703 115.133 115.700 0.228 0.000 2.497 327 S HA -0.126 4.345 4.470 0.001 0.000 0.218 327 S C 0.677 175.385 174.600 0.180 0.000 1.023 327 S CA 0.649 58.962 58.200 0.189 0.000 0.913 327 S CB -0.085 63.221 63.200 0.178 0.000 0.800 327 S HN 0.555 nan 8.310 nan 0.000 0.505 328 D N 0.436 120.949 120.400 0.189 0.000 2.349 328 D HA 0.262 4.903 4.640 0.001 0.000 0.214 328 D C 0.403 176.799 176.300 0.159 0.000 1.063 328 D CA -0.051 54.037 54.000 0.147 0.000 0.847 328 D CB 0.045 40.912 40.800 0.111 0.000 0.933 328 D HN 0.475 nan 8.370 nan 0.000 0.513 329 E N -0.302 120.027 120.200 0.215 0.000 2.416 329 E HA 0.434 4.784 4.350 0.001 0.000 0.273 329 E C -0.712 175.965 176.600 0.129 0.000 0.935 329 E CA -1.016 55.464 56.400 0.133 0.000 0.784 329 E CB 2.363 32.104 29.700 0.069 0.000 1.301 329 E HN -0.022 nan 8.360 nan 0.000 0.454 330 I N 2.466 123.072 120.570 0.059 0.000 2.243 330 I HA 0.174 4.345 4.170 0.001 0.000 0.297 330 I C -0.157 175.966 176.117 0.010 0.000 1.161 330 I CA 0.400 61.733 61.300 0.055 0.000 1.298 330 I CB -0.040 37.982 38.000 0.036 0.000 1.475 330 I HN 0.095 nan 8.210 nan 0.000 0.561 331 K N 7.010 127.438 120.400 0.047 0.000 2.571 331 K HA 0.564 4.884 4.320 0.001 0.000 0.252 331 K C -1.681 174.989 176.600 0.117 0.000 0.956 331 K CA -0.537 55.706 56.287 -0.072 0.000 0.822 331 K CB 1.912 34.129 32.500 -0.473 0.000 1.286 331 K HN 0.369 nan 8.250 nan 0.000 0.439 332 I N 3.759 124.385 120.570 0.093 0.000 2.465 332 I HA 0.350 4.521 4.170 0.001 0.000 0.291 332 I C -0.658 175.565 176.117 0.176 0.000 1.014 332 I CA -0.872 60.562 61.300 0.222 0.000 1.093 332 I CB 1.829 39.942 38.000 0.188 0.000 1.267 332 I HN 0.567 nan 8.210 nan 0.000 0.431 333 H N 5.129 124.307 119.070 0.180 0.000 2.771 333 H HA 0.555 5.111 4.556 0.001 0.000 0.361 333 H C -1.479 173.930 175.328 0.134 0.000 1.108 333 H CA -0.490 55.621 56.048 0.105 0.000 1.201 333 H CB 2.273 32.068 29.762 0.056 0.000 1.681 333 H HN 0.655 nan 8.280 nan 0.000 0.534 334 S N 4.003 119.406 115.700 -0.495 0.000 2.513 334 S HA 0.396 4.867 4.470 0.001 0.000 0.299 334 S C -0.710 173.571 174.600 -0.532 0.000 1.087 334 S CA -1.004 56.960 58.200 -0.394 0.000 1.012 334 S CB 2.534 65.601 63.200 -0.221 0.000 1.044 334 S HN 0.683 nan 8.310 nan 0.000 0.485 335 Q N 1.763 121.382 119.800 -0.302 0.000 2.257 335 Q HA 0.339 4.680 4.340 0.001 0.000 0.255 335 Q C -0.601 175.309 176.000 -0.149 0.000 0.920 335 Q CA -0.640 55.050 55.803 -0.189 0.000 0.927 335 Q CB 0.949 29.629 28.738 -0.096 0.000 1.229 335 Q HN 0.742 nan 8.270 nan 0.000 0.433 336 N N 2.825 121.457 118.700 -0.114 0.000 2.434 336 N HA -0.035 4.705 4.740 0.001 0.000 0.268 336 N C -0.493 174.962 175.510 -0.092 0.000 1.256 336 N CA 0.733 53.729 53.050 -0.091 0.000 0.914 336 N CB 0.413 38.862 38.487 -0.063 0.000 1.088 336 N HN 0.609 nan 8.380 nan 0.000 0.478 337 M N 2.338 121.884 119.600 -0.091 0.000 2.876 337 M HA 0.259 4.740 4.480 0.001 0.000 0.367 337 M C 0.791 177.062 176.300 -0.049 0.000 1.242 337 M CA -0.629 54.621 55.300 -0.083 0.000 0.889 337 M CB 0.591 33.131 32.600 -0.100 0.000 1.353 337 M HN 0.512 nan 8.290 nan 0.000 0.511 338 G N 1.199 109.973 108.800 -0.044 0.000 2.614 338 G HA2 0.134 4.095 3.960 0.001 0.000 0.239 338 G HA3 0.134 4.095 3.960 0.001 0.000 0.239 338 G C -0.145 174.746 174.900 -0.015 0.000 1.240 338 G CA -0.359 44.724 45.100 -0.029 0.000 0.842 338 G HN 0.507 nan 8.290 nan 0.000 0.584 339 R N 0.093 120.590 120.500 -0.005 0.000 2.484 339 R HA 0.223 4.563 4.340 0.001 0.000 0.293 339 R C 0.193 176.494 176.300 0.002 0.000 1.023 339 R CA 0.161 56.266 56.100 0.008 0.000 1.037 339 R CB 0.227 30.534 30.300 0.012 0.000 0.951 339 R HN 0.408 nan 8.270 nan 0.000 0.418 340 S N 5.192 120.894 115.700 0.004 0.000 2.437 340 S HA 0.370 4.841 4.470 0.001 0.000 0.305 340 S C -1.552 173.051 174.600 0.005 0.000 1.109 340 S CA -1.724 56.477 58.200 0.000 0.000 1.099 340 S CB 1.571 64.768 63.200 -0.004 0.000 1.004 340 S HN 0.617 nan 8.310 nan 0.000 0.475 341 P HA 0.030 nan 4.420 nan 0.000 0.233 341 P C 0.683 177.986 177.300 0.005 0.000 1.167 341 P CA 0.523 63.626 63.100 0.005 0.000 0.770 341 P CB 0.022 31.724 31.700 0.002 0.000 0.837 342 V N -0.231 119.685 119.914 0.003 0.000 3.421 342 V HA 0.068 4.189 4.120 0.001 0.000 0.316 342 V C 1.337 177.433 176.094 0.004 0.000 1.347 342 V CA -0.425 61.877 62.300 0.003 0.000 1.183 342 V CB -1.093 30.730 31.823 0.001 0.000 1.092 342 V HN 0.174 nan 8.190 nan 0.000 0.433 343 C N 1.822 121.126 119.300 0.007 0.000 2.653 343 C HA 0.185 4.645 4.460 0.001 0.000 0.421 343 C C 2.266 177.261 174.990 0.009 0.000 1.334 343 C CA 0.617 59.640 59.018 0.008 0.000 1.885 343 C CB 0.599 28.347 27.740 0.014 0.000 2.645 343 C HN 0.714 nan 8.230 nan 0.000 0.601 344 S N 3.237 118.943 115.700 0.009 0.000 2.593 344 S HA 0.024 4.495 4.470 0.001 0.000 0.217 344 S C 0.793 175.399 174.600 0.009 0.000 0.966 344 S CA 0.713 58.919 58.200 0.009 0.000 0.914 344 S CB -0.039 63.166 63.200 0.009 0.000 0.776 344 S HN 0.744 nan 8.310 nan 0.000 0.523 345 V N 0.777 120.698 119.914 0.010 0.000 2.948 345 V HA 0.067 4.188 4.120 0.001 0.000 0.234 345 V C 2.297 178.395 176.094 0.007 0.000 1.205 345 V CA 0.705 63.009 62.300 0.007 0.000 1.234 345 V CB 0.080 31.906 31.823 0.005 0.000 1.020 345 V HN 0.811 nan 8.190 nan 0.000 0.491 346 C N 0.363 119.672 119.300 0.015 0.000 2.906 346 C HA 0.448 4.908 4.460 0.001 0.000 0.274 346 C C 2.545 177.556 174.990 0.036 0.000 1.257 346 C CA -0.209 58.830 59.018 0.035 0.000 1.695 346 C CB -1.047 26.733 27.740 0.066 0.000 1.958 346 C HN 0.468 nan 8.230 nan 0.000 0.619 347 G N 1.508 110.322 108.800 0.022 0.000 2.529 347 G HA2 0.089 4.050 3.960 0.001 0.000 0.219 347 G HA3 0.089 4.050 3.960 0.001 0.000 0.219 347 G C 0.912 175.821 174.900 0.016 0.000 1.177 347 G CA 2.148 47.258 45.100 0.017 0.000 0.773 347 G HN 1.696 nan 8.290 nan 0.000 0.573 348 N N 0.000 118.709 118.700 0.014 0.000 1.763 348 N HA 0.000 4.741 4.740 0.001 0.000 0.220 348 N CA 0.000 53.057 53.050 0.012 0.000 0.885 348 N CB 0.000 38.496 38.487 0.015 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667