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 3mwt_1_C DATA FIRST_RESID 8 DATA SEQUENCE KSFLWTQSLR RELSGYCSNI KLQVVKDAQA LLHGLDFSEV SNVQRLMRKE DATA SEQUENCE RRDDNDLKRL RDLNQAVNNL VELKSTQQKS ILRVGTLTSD DLLILAADLE DATA SEQUENCE KLKSKVIRTE RPLSAGVYMG NLSSQQLDQR RALLNMIGMX XXXXXXXXXX DATA SEQUENCE XGVVRVWDVK NAELLNNQFG TMPSLTLACL TKQGQVDLND AVQALTDLGL DATA SEQUENCE IYTAKYPNTS DLDRLTQSHP ILNMIDXXXS SLNISGYNFS LGAAVKAGAC DATA SEQUENCE MLXXXNMLET IKVSPQTMDG ILKSILKVKK ALGMFISDTP GERNPYENIL DATA SEQUENCE YKICLSGDGW PYIASRTSIT GRAWENTVVD XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXGLTY SQLMTLKDAM LQLDPNAKTW MDIEGRPEDP VEIALYQPSS DATA SEQUENCE GCYIHFFREP TDLKQFKQDA KYSHGIDVTD LFATQPGLTS AVIDALPRNM DATA SEQUENCE VITCQGSDDI RKLLESQGRK DIKLIDIALS KTDSRKYENA VWDQYKDLCH DATA SEQUENCE MHTGVVVEXX XXXXKEEITP HCALMDCIMF DAAVSGGLXX XXLRAVLPRD DATA SEQUENCE MVFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.347 176.600 -0.422 0.000 0.988 8 K CA 0.000 56.184 56.287 -0.173 0.000 0.838 8 K CB 0.000 32.344 32.500 -0.259 0.000 1.064 9 S N 1.146 116.608 115.700 -0.397 0.000 2.359 9 S HA -0.108 4.363 4.470 0.001 0.000 0.222 9 S C 1.508 176.104 174.600 -0.007 0.000 1.038 9 S CA 1.995 59.997 58.200 -0.330 0.000 1.051 9 S CB -0.385 62.706 63.200 -0.182 0.000 0.944 9 S HN 0.362 nan 8.310 nan 0.000 0.433 10 F N 1.665 121.610 119.950 -0.009 0.000 2.216 10 F HA -0.031 4.496 4.527 0.001 0.000 0.300 10 F C 1.846 177.705 175.800 0.098 0.000 1.085 10 F CA 0.895 58.944 58.000 0.082 0.000 1.326 10 F CB -0.366 38.693 39.000 0.099 0.000 1.027 10 F HN 0.212 nan 8.300 nan 0.000 0.497 11 L N -0.653 120.653 121.223 0.138 0.000 2.083 11 L HA -0.164 4.176 4.340 0.001 0.000 0.209 11 L C 1.799 178.778 176.870 0.182 0.000 1.083 11 L CA 1.777 56.691 54.840 0.124 0.000 0.752 11 L CB -1.206 40.971 42.059 0.197 0.000 0.899 11 L HN 0.183 nan 8.230 nan 0.000 0.433 12 W N 0.164 121.424 121.300 -0.066 0.000 2.355 12 W HA -0.107 4.553 4.660 0.001 0.000 0.309 12 W C 2.685 179.142 176.519 -0.103 0.000 1.206 12 W CA 1.783 59.087 57.345 -0.069 0.000 1.284 12 W CB -1.676 27.759 29.460 -0.041 0.000 1.145 12 W HN 0.103 nan 8.180 nan 0.000 0.502 13 T N 0.072 114.672 114.554 0.076 0.000 2.746 13 T HA -0.204 4.147 4.350 0.001 0.000 0.267 13 T C 1.779 176.329 174.700 -0.250 0.000 1.039 13 T CA 1.516 63.563 62.100 -0.089 0.000 1.142 13 T CB -0.338 68.430 68.868 -0.167 0.000 0.866 13 T HN 0.186 nan 8.240 nan 0.000 0.444 14 Q N 0.666 120.212 119.800 -0.424 0.000 2.119 14 Q HA -0.044 4.297 4.340 0.001 0.000 0.201 14 Q C 2.715 178.625 176.000 -0.150 0.000 0.972 14 Q CA 1.184 56.776 55.803 -0.351 0.000 0.847 14 Q CB -0.210 28.303 28.738 -0.376 0.000 0.903 14 Q HN 0.455 nan 8.270 nan 0.000 0.433 15 S N 1.132 116.781 115.700 -0.084 0.000 2.368 15 S HA -0.074 4.397 4.470 0.001 0.000 0.224 15 S C 2.051 176.626 174.600 -0.042 0.000 1.029 15 S CA 0.738 58.908 58.200 -0.049 0.000 0.988 15 S CB -0.172 63.002 63.200 -0.043 0.000 0.838 15 S HN 0.261 nan 8.310 nan 0.000 0.462 16 L N 1.056 122.263 121.223 -0.028 0.000 2.083 16 L HA -0.096 4.245 4.340 0.001 0.000 0.209 16 L C 2.741 179.609 176.870 -0.003 0.000 1.083 16 L CA 1.142 55.986 54.840 0.006 0.000 0.752 16 L CB -0.397 41.697 42.059 0.058 0.000 0.899 16 L HN 0.219 nan 8.230 nan 0.000 0.433 17 R N -0.376 120.093 120.500 -0.051 0.000 2.083 17 R HA -0.181 4.159 4.340 0.001 0.000 0.237 17 R C 2.474 178.756 176.300 -0.031 0.000 1.137 17 R CA 1.537 57.600 56.100 -0.062 0.000 0.951 17 R CB -0.309 29.912 30.300 -0.131 0.000 0.851 17 R HN 0.345 nan 8.270 nan 0.000 0.434 18 R N 0.211 120.691 120.500 -0.034 0.000 2.070 18 R HA -0.170 4.170 4.340 0.001 0.000 0.233 18 R C 2.288 178.587 176.300 -0.000 0.000 1.137 18 R CA 1.652 57.740 56.100 -0.020 0.000 0.945 18 R CB -0.244 30.042 30.300 -0.024 0.000 0.845 18 R HN 0.132 nan 8.270 nan 0.000 0.430 19 E N 0.841 121.047 120.200 0.010 0.000 2.110 19 E HA -0.136 4.215 4.350 0.001 0.000 0.193 19 E C 1.498 178.149 176.600 0.085 0.000 0.988 19 E CA 1.171 57.592 56.400 0.035 0.000 0.804 19 E CB -0.025 29.693 29.700 0.030 0.000 0.745 19 E HN 0.265 nan 8.360 nan 0.000 0.458 20 L N 0.444 121.727 121.223 0.100 0.000 2.592 20 L HA 0.098 4.438 4.340 0.001 0.000 0.227 20 L C 2.107 179.072 176.870 0.158 0.000 1.127 20 L CA 0.517 55.481 54.840 0.206 0.000 0.884 20 L CB -0.232 41.939 42.059 0.186 0.000 1.065 20 L HN 0.162 nan 8.230 nan 0.000 0.457 21 S N 0.427 116.157 115.700 0.050 0.000 2.389 21 S HA -0.243 4.228 4.470 0.001 0.000 0.231 21 S C 2.063 176.637 174.600 -0.043 0.000 1.052 21 S CA 1.666 59.868 58.200 0.004 0.000 1.053 21 S CB -0.982 62.207 63.200 -0.018 0.000 0.886 21 S HN 0.467 nan 8.310 nan 0.000 0.456 22 G N -0.408 108.300 108.800 -0.154 0.000 2.471 22 G HA2 -0.056 3.905 3.960 0.001 0.000 0.219 22 G HA3 -0.056 3.905 3.960 0.001 0.000 0.219 22 G C 0.944 175.611 174.900 -0.389 0.000 1.125 22 G CA 0.722 45.635 45.100 -0.311 0.000 0.775 22 G HN 0.708 nan 8.290 nan 0.000 0.548 23 Y N -0.066 120.238 120.300 0.007 0.000 2.490 23 Y HA 0.295 4.846 4.550 0.001 0.000 0.281 23 Y C 1.664 177.579 175.900 0.025 0.000 1.174 23 Y CA -1.393 56.711 58.100 0.007 0.000 1.295 23 Y CB -0.546 37.917 38.460 0.004 0.000 1.062 23 Y HN 0.029 nan 8.280 nan 0.000 0.522 24 C N 0.551 119.922 119.300 0.118 0.000 2.422 24 C HA 0.731 5.191 4.460 0.001 0.000 0.364 24 C C 0.703 175.742 174.990 0.082 0.000 1.251 24 C CA -0.505 58.576 59.018 0.105 0.000 2.441 24 C CB 0.750 28.532 27.740 0.070 0.000 2.393 24 C HN 0.486 nan 8.230 nan 0.000 0.606 25 S N 0.521 116.281 115.700 0.100 0.000 2.656 25 S HA 0.414 4.884 4.470 0.001 0.000 0.273 25 S C -1.313 173.334 174.600 0.079 0.000 1.168 25 S CA -0.764 57.487 58.200 0.085 0.000 0.817 25 S CB 0.951 64.217 63.200 0.110 0.000 1.146 25 S HN 0.733 nan 8.310 nan 0.000 0.475 26 N N 0.540 119.277 118.700 0.061 0.000 2.430 26 N HA 0.411 5.151 4.740 0.001 0.000 0.265 26 N C 0.200 175.743 175.510 0.055 0.000 1.100 26 N CA -0.428 52.651 53.050 0.049 0.000 0.961 26 N CB 0.106 38.612 38.487 0.033 0.000 1.075 26 N HN 0.750 nan 8.380 nan 0.000 0.478 27 I N 0.529 121.125 120.570 0.042 0.000 3.817 27 I HA 0.315 4.486 4.170 0.001 0.000 0.325 27 I C 1.441 177.547 176.117 -0.018 0.000 1.550 27 I CA -0.625 60.684 61.300 0.014 0.000 1.100 27 I CB 0.360 38.362 38.000 0.003 0.000 1.216 27 I HN 0.392 nan 8.210 nan 0.000 0.481 28 K N 1.714 122.113 120.400 -0.002 0.000 2.009 28 K HA -0.140 4.181 4.320 0.001 0.000 0.210 28 K C 1.863 178.454 176.600 -0.015 0.000 1.049 28 K CA 1.984 58.266 56.287 -0.008 0.000 0.929 28 K CB -0.133 32.367 32.500 0.001 0.000 0.714 28 K HN 0.492 nan 8.250 nan 0.000 0.440 29 L N 1.063 122.282 121.223 -0.008 0.000 2.013 29 L HA -0.278 4.063 4.340 0.001 0.000 0.212 29 L C 2.704 179.561 176.870 -0.021 0.000 1.073 29 L CA 1.770 56.606 54.840 -0.007 0.000 0.753 29 L CB -0.275 41.785 42.059 0.001 0.000 0.890 29 L HN 0.332 nan 8.230 nan 0.000 0.432 30 Q N -1.413 118.363 119.800 -0.040 0.000 2.119 30 Q HA -0.170 4.170 4.340 0.001 0.000 0.201 30 Q C 2.232 178.176 176.000 -0.092 0.000 0.972 30 Q CA 1.432 57.190 55.803 -0.076 0.000 0.847 30 Q CB -0.105 28.558 28.738 -0.126 0.000 0.903 30 Q HN 0.350 nan 8.270 nan 0.000 0.433 31 V N -0.188 119.674 119.914 -0.087 0.000 2.427 31 V HA -0.214 3.906 4.120 0.001 0.000 0.248 31 V C 2.089 178.160 176.094 -0.038 0.000 1.051 31 V CA 1.278 63.532 62.300 -0.076 0.000 1.048 31 V CB -0.326 31.461 31.823 -0.060 0.000 0.666 31 V HN 0.194 nan 8.190 nan 0.000 0.456 32 V N 0.095 119.995 119.914 -0.022 0.000 2.270 32 V HA -0.283 3.837 4.120 0.001 0.000 0.245 32 V C 2.439 178.539 176.094 0.010 0.000 1.043 32 V CA 2.423 64.721 62.300 -0.003 0.000 1.014 32 V CB -0.627 31.198 31.823 0.002 0.000 0.645 32 V HN 0.592 nan 8.190 nan 0.000 0.447 33 K N -0.011 120.392 120.400 0.004 0.000 2.074 33 K HA -0.278 4.043 4.320 0.001 0.000 0.209 33 K C 1.762 178.374 176.600 0.020 0.000 1.048 33 K CA 2.275 58.572 56.287 0.017 0.000 0.926 33 K CB -0.291 32.210 32.500 0.002 0.000 0.713 33 K HN 0.431 nan 8.250 nan 0.000 0.444 34 D N 0.067 120.461 120.400 -0.011 0.000 2.117 34 D HA -0.092 4.548 4.640 0.001 0.000 0.198 34 D C 1.807 178.120 176.300 0.021 0.000 0.982 34 D CA 1.354 55.348 54.000 -0.011 0.000 0.828 34 D CB -0.248 40.518 40.800 -0.056 0.000 0.967 34 D HN 0.400 nan 8.370 nan 0.000 0.464 35 A N 0.668 123.501 122.820 0.022 0.000 1.902 35 A HA -0.236 4.085 4.320 0.001 0.000 0.217 35 A C 2.106 179.727 177.584 0.062 0.000 1.181 35 A CA 1.476 53.540 52.037 0.045 0.000 0.623 35 A CB -0.639 18.380 19.000 0.031 0.000 0.818 35 A HN 0.217 nan 8.150 nan 0.000 0.443 36 Q N -0.660 119.183 119.800 0.070 0.000 2.135 36 Q HA -0.124 4.216 4.340 0.001 0.000 0.204 36 Q C 2.371 178.530 176.000 0.264 0.000 0.981 36 Q CA 1.476 57.357 55.803 0.130 0.000 0.856 36 Q CB -0.396 28.461 28.738 0.198 0.000 0.902 36 Q HN 0.703 nan 8.270 nan 0.000 0.425 37 A N 0.586 123.516 122.820 0.183 0.000 1.930 37 A HA -0.134 4.186 4.320 0.001 0.000 0.217 37 A C 2.020 179.686 177.584 0.137 0.000 1.175 37 A CA 0.978 53.115 52.037 0.167 0.000 0.627 37 A CB -0.536 18.512 19.000 0.081 0.000 0.815 37 A HN 0.270 nan 8.150 nan 0.000 0.443 38 L N -0.761 120.526 121.223 0.106 0.000 2.005 38 L HA -0.162 4.179 4.340 0.001 0.000 0.207 38 L C 2.557 179.550 176.870 0.204 0.000 1.072 38 L CA 1.141 56.044 54.840 0.105 0.000 0.744 38 L CB -0.719 41.406 42.059 0.110 0.000 0.895 38 L HN 0.327 nan 8.230 nan 0.000 0.433 39 L N -0.769 120.575 121.223 0.202 0.000 2.081 39 L HA -0.279 4.062 4.340 0.001 0.000 0.212 39 L C 2.577 179.455 176.870 0.013 0.000 1.080 39 L CA 1.544 56.464 54.840 0.133 0.000 0.754 39 L CB -0.633 41.340 42.059 -0.142 0.000 0.893 39 L HN 0.367 nan 8.230 nan 0.000 0.433 40 H N -1.990 117.160 119.070 0.133 0.000 2.436 40 H HA -0.009 4.548 4.556 0.001 0.000 0.294 40 H C 2.091 177.468 175.328 0.082 0.000 1.048 40 H CA 1.004 57.106 56.048 0.091 0.000 1.353 40 H CB 0.002 29.797 29.762 0.055 0.000 1.414 40 H HN 0.317 nan 8.280 nan 0.000 0.536 41 G N -0.501 108.403 108.800 0.173 0.000 2.784 41 G HA2 0.108 4.069 3.960 0.001 0.000 0.208 41 G HA3 0.108 4.069 3.960 0.001 0.000 0.208 41 G C 0.126 175.034 174.900 0.013 0.000 1.120 41 G CA -0.174 44.977 45.100 0.086 0.000 0.774 41 G HN 0.063 nan 8.290 nan 0.000 0.528 42 L N 1.282 122.477 121.223 -0.047 0.000 2.343 42 L HA 0.512 4.852 4.340 0.001 0.000 0.275 42 L C -0.916 175.788 176.870 -0.277 0.000 1.056 42 L CA -0.980 53.714 54.840 -0.242 0.000 0.804 42 L CB 1.791 43.557 42.059 -0.488 0.000 1.203 42 L HN -0.047 nan 8.230 nan 0.000 0.440 43 D N 2.547 122.804 120.400 -0.237 0.000 2.336 43 D HA 0.067 4.707 4.640 0.001 0.000 0.249 43 D C 0.474 176.647 176.300 -0.212 0.000 1.213 43 D CA 0.305 54.224 54.000 -0.134 0.000 0.870 43 D CB 0.271 41.026 40.800 -0.076 0.000 1.076 43 D HN 0.401 nan 8.370 nan 0.000 0.483 44 F N 1.592 121.545 119.950 0.005 0.000 2.615 44 F HA -0.052 4.475 4.527 0.001 0.000 0.297 44 F C 2.646 178.448 175.800 0.002 0.000 1.124 44 F CA 0.540 58.547 58.000 0.012 0.000 1.451 44 F CB -0.051 38.968 39.000 0.031 0.000 1.103 44 F HN 0.437 nan 8.300 nan 0.000 0.569 45 S N -0.315 115.466 115.700 0.134 0.000 2.399 45 S HA -0.226 4.244 4.470 0.001 0.000 0.231 45 S C 1.940 176.546 174.600 0.010 0.000 1.022 45 S CA 1.505 59.746 58.200 0.068 0.000 0.983 45 S CB -0.308 62.920 63.200 0.048 0.000 0.803 45 S HN 0.358 nan 8.310 nan 0.000 0.480 46 E N 1.193 121.368 120.200 -0.042 0.000 2.112 46 E HA 0.036 4.386 4.350 0.001 0.000 0.190 46 E C 1.897 178.392 176.600 -0.176 0.000 0.979 46 E CA 0.915 57.252 56.400 -0.104 0.000 0.814 46 E CB -0.581 29.040 29.700 -0.132 0.000 0.762 46 E HN 0.345 nan 8.360 nan 0.000 0.460 47 V N 0.427 120.227 119.914 -0.189 0.000 2.231 47 V HA -0.324 3.796 4.120 0.001 0.000 0.248 47 V C 2.435 178.484 176.094 -0.074 0.000 1.054 47 V CA 2.133 64.310 62.300 -0.204 0.000 1.015 47 V CB -1.058 30.781 31.823 0.027 0.000 0.638 47 V HN 0.400 nan 8.190 nan 0.000 0.444 48 S N 0.242 115.966 115.700 0.040 0.000 2.380 48 S HA -0.333 4.137 4.470 0.001 0.000 0.229 48 S C 1.930 176.535 174.600 0.008 0.000 1.043 48 S CA 2.453 60.686 58.200 0.056 0.000 1.038 48 S CB -0.651 62.597 63.200 0.080 0.000 0.872 48 S HN 0.697 nan 8.310 nan 0.000 0.456 49 N N 0.269 118.952 118.700 -0.028 0.000 2.142 49 N HA -0.024 4.717 4.740 0.001 0.000 0.186 49 N C 1.502 176.981 175.510 -0.051 0.000 1.023 49 N CA 1.586 54.615 53.050 -0.034 0.000 0.852 49 N CB -0.397 38.064 38.487 -0.044 0.000 0.998 49 N HN 0.302 nan 8.380 nan 0.000 0.424 50 V N 0.461 120.306 119.914 -0.115 0.000 2.719 50 V HA -0.094 4.026 4.120 0.001 0.000 0.252 50 V C 2.097 178.172 176.094 -0.032 0.000 1.065 50 V CA 1.207 63.435 62.300 -0.119 0.000 1.086 50 V CB -0.451 31.178 31.823 -0.322 0.000 0.700 50 V HN 0.376 nan 8.190 nan 0.000 0.467 51 Q N -0.210 119.580 119.800 -0.018 0.000 2.119 51 Q HA -0.197 4.144 4.340 0.001 0.000 0.201 51 Q C 2.468 178.492 176.000 0.040 0.000 0.972 51 Q CA 1.630 57.459 55.803 0.043 0.000 0.847 51 Q CB -0.248 28.534 28.738 0.073 0.000 0.903 51 Q HN 0.548 nan 8.270 nan 0.000 0.433 52 R N 0.836 121.349 120.500 0.023 0.000 2.092 52 R HA -0.125 4.216 4.340 0.001 0.000 0.231 52 R C 2.029 178.332 176.300 0.005 0.000 1.119 52 R CA 0.996 57.106 56.100 0.017 0.000 0.970 52 R CB -0.211 30.096 30.300 0.012 0.000 0.864 52 R HN 0.248 nan 8.270 nan 0.000 0.440 53 L N 0.336 121.562 121.223 0.005 0.000 2.046 53 L HA -0.178 4.163 4.340 0.001 0.000 0.208 53 L C 2.576 179.434 176.870 -0.020 0.000 1.077 53 L CA 1.036 55.874 54.840 -0.004 0.000 0.747 53 L CB -0.411 41.665 42.059 0.028 0.000 0.896 53 L HN 0.259 nan 8.230 nan 0.000 0.432 54 M N -0.571 119.047 119.600 0.030 0.000 2.374 54 M HA -0.122 4.358 4.480 0.001 0.000 0.264 54 M C 2.180 178.480 176.300 0.001 0.000 1.067 54 M CA 1.444 56.771 55.300 0.046 0.000 1.103 54 M CB -0.937 31.741 32.600 0.130 0.000 1.402 54 M HN 0.233 nan 8.290 nan 0.000 0.444 55 R N 0.273 120.772 120.500 -0.001 0.000 2.193 55 R HA 0.045 4.385 4.340 0.001 0.000 0.213 55 R C 0.450 176.725 176.300 -0.042 0.000 1.055 55 R CA 0.283 56.377 56.100 -0.010 0.000 0.995 55 R CB 0.066 30.370 30.300 0.007 0.000 0.893 55 R HN 0.365 nan 8.270 nan 0.000 0.459 56 K N 1.070 121.430 120.400 -0.067 0.000 2.448 56 K HA -0.077 4.243 4.320 0.001 0.000 0.278 56 K C 0.605 177.129 176.600 -0.127 0.000 1.009 56 K CA 0.155 56.386 56.287 -0.093 0.000 0.995 56 K CB 0.663 33.093 32.500 -0.117 0.000 0.917 56 K HN -0.031 nan 8.250 nan 0.000 0.481 57 E N 1.730 121.867 120.200 -0.105 0.000 2.152 57 E HA -0.090 4.261 4.350 0.001 0.000 0.192 57 E C -0.198 176.308 176.600 -0.158 0.000 0.983 57 E CA 1.182 57.514 56.400 -0.114 0.000 0.818 57 E CB 0.259 29.913 29.700 -0.077 0.000 0.758 57 E HN 0.275 nan 8.360 nan 0.000 0.467 58 R N 0.168 120.575 120.500 -0.155 0.000 2.480 58 R HA 0.486 4.827 4.340 0.001 0.000 0.306 58 R C -0.746 175.425 176.300 -0.214 0.000 0.958 58 R CA -0.438 55.561 56.100 -0.168 0.000 0.861 58 R CB 1.821 32.067 30.300 -0.090 0.000 1.171 58 R HN -0.108 nan 8.270 nan 0.000 0.445 59 R N 1.251 121.553 120.500 -0.331 0.000 2.740 59 R HA 0.343 4.683 4.340 0.001 0.000 0.282 59 R C -0.796 175.465 176.300 -0.065 0.000 0.969 59 R CA -0.990 54.897 56.100 -0.355 0.000 0.918 59 R CB 1.510 31.204 30.300 -1.011 0.000 1.175 59 R HN 0.653 nan 8.270 nan 0.000 0.464 60 D N -0.700 119.750 120.400 0.083 0.000 2.689 60 D HA 0.140 4.781 4.640 0.001 0.000 0.255 60 D C 0.034 176.491 176.300 0.262 0.000 1.113 60 D CA -0.666 53.441 54.000 0.179 0.000 1.115 60 D CB 0.361 41.220 40.800 0.099 0.000 1.334 60 D HN 0.224 nan 8.370 nan 0.000 0.621 61 D N -0.929 119.584 120.400 0.188 0.000 2.182 61 D HA -0.126 4.515 4.640 0.001 0.000 0.201 61 D C 1.226 177.604 176.300 0.129 0.000 0.986 61 D CA 0.875 54.968 54.000 0.155 0.000 0.847 61 D CB 0.025 40.889 40.800 0.105 0.000 0.942 61 D HN 0.291 nan 8.370 nan 0.000 0.467 62 N N 1.206 119.972 118.700 0.110 0.000 2.106 62 N HA -0.118 4.623 4.740 0.001 0.000 0.188 62 N C 1.306 176.878 175.510 0.103 0.000 1.029 62 N CA 0.792 53.892 53.050 0.083 0.000 0.848 62 N CB -0.315 38.207 38.487 0.058 0.000 1.007 62 N HN 0.255 nan 8.380 nan 0.000 0.423 63 D N 0.982 121.468 120.400 0.144 0.000 2.133 63 D HA -0.153 4.487 4.640 0.001 0.000 0.195 63 D C 2.043 178.511 176.300 0.280 0.000 0.997 63 D CA 0.607 54.725 54.000 0.197 0.000 0.840 63 D CB -0.308 40.613 40.800 0.202 0.000 0.947 63 D HN 0.138 nan 8.370 nan 0.000 0.452 64 L N 1.358 122.781 121.223 0.333 0.000 2.056 64 L HA -0.121 4.219 4.340 0.001 0.000 0.207 64 L C 2.187 179.079 176.870 0.038 0.000 1.078 64 L CA 1.744 56.681 54.840 0.162 0.000 0.749 64 L CB -0.632 41.449 42.059 0.035 0.000 0.901 64 L HN -0.124 nan 8.230 nan 0.000 0.433 65 K N -1.033 119.395 120.400 0.048 0.000 2.063 65 K HA -0.193 4.128 4.320 0.001 0.000 0.208 65 K C 2.240 178.839 176.600 -0.002 0.000 1.048 65 K CA 1.169 57.463 56.287 0.012 0.000 0.928 65 K CB -0.100 32.411 32.500 0.019 0.000 0.713 65 K HN 0.178 nan 8.250 nan 0.000 0.442 66 R N 0.722 121.231 120.500 0.015 0.000 2.083 66 R HA -0.158 4.183 4.340 0.001 0.000 0.237 66 R C 2.391 178.660 176.300 -0.051 0.000 1.137 66 R CA 1.334 57.424 56.100 -0.017 0.000 0.951 66 R CB -1.084 29.210 30.300 -0.009 0.000 0.851 66 R HN 0.307 nan 8.270 nan 0.000 0.434 67 L N 1.517 122.726 121.223 -0.023 0.000 1.971 67 L HA -0.205 4.136 4.340 0.001 0.000 0.215 67 L C 2.342 179.158 176.870 -0.089 0.000 1.072 67 L CA 1.866 56.668 54.840 -0.063 0.000 0.758 67 L CB -0.491 41.544 42.059 -0.040 0.000 0.889 67 L HN 0.023 nan 8.230 nan 0.000 0.433 68 R N -0.443 120.000 120.500 -0.094 0.000 2.091 68 R HA -0.159 4.181 4.340 0.001 0.000 0.238 68 R C 1.980 178.243 176.300 -0.061 0.000 1.136 68 R CA 1.499 57.545 56.100 -0.090 0.000 0.959 68 R CB -0.638 29.612 30.300 -0.084 0.000 0.856 68 R HN 0.462 nan 8.270 nan 0.000 0.437 69 D N 0.768 121.137 120.400 -0.053 0.000 2.084 69 D HA -0.158 4.482 4.640 0.001 0.000 0.194 69 D C 1.838 178.103 176.300 -0.058 0.000 0.990 69 D CA 0.901 54.871 54.000 -0.048 0.000 0.826 69 D CB -0.307 40.466 40.800 -0.045 0.000 0.971 69 D HN 0.007 nan 8.370 nan 0.000 0.453 70 L N 1.369 122.542 121.223 -0.083 0.000 2.013 70 L HA -0.193 4.147 4.340 0.001 0.000 0.212 70 L C 1.667 178.535 176.870 -0.004 0.000 1.073 70 L CA 1.668 56.448 54.840 -0.101 0.000 0.753 70 L CB -0.749 41.157 42.059 -0.256 0.000 0.890 70 L HN -0.050 nan 8.230 nan 0.000 0.432 71 N N -0.694 118.020 118.700 0.025 0.000 2.104 71 N HA -0.244 4.497 4.740 0.001 0.000 0.190 71 N C 1.834 177.341 175.510 -0.006 0.000 1.024 71 N CA 1.385 54.454 53.050 0.032 0.000 0.853 71 N CB -0.374 38.097 38.487 -0.026 0.000 1.008 71 N HN 0.437 nan 8.380 nan 0.000 0.424 72 Q N 0.947 120.733 119.800 -0.023 0.000 2.096 72 Q HA 0.016 4.356 4.340 0.001 0.000 0.204 72 Q C 1.865 177.852 176.000 -0.021 0.000 0.982 72 Q CA 1.915 57.704 55.803 -0.024 0.000 0.850 72 Q CB -0.591 28.130 28.738 -0.027 0.000 0.901 72 Q HN 0.349 nan 8.270 nan 0.000 0.422 73 A N -0.525 122.278 122.820 -0.027 0.000 1.883 73 A HA -0.174 4.146 4.320 0.001 0.000 0.217 73 A C 2.331 179.899 177.584 -0.028 0.000 1.186 73 A CA 1.850 53.867 52.037 -0.033 0.000 0.624 73 A CB -1.060 17.908 19.000 -0.055 0.000 0.822 73 A HN 0.287 nan 8.150 nan 0.000 0.444 74 V N 0.635 120.539 119.914 -0.017 0.000 2.295 74 V HA -0.291 3.830 4.120 0.001 0.000 0.246 74 V C 2.427 178.513 176.094 -0.013 0.000 1.049 74 V CA 2.439 64.733 62.300 -0.011 0.000 1.024 74 V CB -1.115 30.719 31.823 0.018 0.000 0.648 74 V HN 0.800 nan 8.190 nan 0.000 0.447 75 N N 0.693 119.385 118.700 -0.013 0.000 2.149 75 N HA -0.203 4.537 4.740 0.001 0.000 0.188 75 N C 1.556 177.061 175.510 -0.008 0.000 1.019 75 N CA 1.679 54.722 53.050 -0.012 0.000 0.857 75 N CB -0.223 38.257 38.487 -0.012 0.000 0.997 75 N HN 0.435 nan 8.380 nan 0.000 0.426 76 N N -0.214 118.481 118.700 -0.009 0.000 2.381 76 N HA -0.042 4.698 4.740 0.001 0.000 0.182 76 N C 1.025 176.533 175.510 -0.003 0.000 1.025 76 N CA 0.657 53.703 53.050 -0.006 0.000 0.888 76 N CB 0.004 38.486 38.487 -0.009 0.000 0.965 76 N HN 0.398 nan 8.380 nan 0.000 0.438 77 L N 0.097 121.318 121.223 -0.004 0.000 2.590 77 L HA 0.173 4.514 4.340 0.001 0.000 0.227 77 L C 0.427 177.297 176.870 0.001 0.000 1.099 77 L CA -0.123 54.719 54.840 0.003 0.000 0.872 77 L CB 0.380 42.444 42.059 0.008 0.000 1.088 77 L HN -0.088 nan 8.230 nan 0.000 0.479 78 V N -4.289 115.619 119.914 -0.011 0.000 2.732 78 V HA 0.395 4.515 4.120 0.001 0.000 0.310 78 V C 0.755 176.828 176.094 -0.035 0.000 1.053 78 V CA -0.655 61.629 62.300 -0.027 0.000 0.957 78 V CB 1.829 33.626 31.823 -0.042 0.000 1.018 78 V HN 0.068 nan 8.190 nan 0.000 0.452 79 E N 2.283 122.446 120.200 -0.062 0.000 2.216 79 E HA 0.181 4.531 4.350 0.001 0.000 0.192 79 E C 0.627 177.143 176.600 -0.139 0.000 0.973 79 E CA 0.374 56.735 56.400 -0.064 0.000 0.851 79 E CB 0.223 29.886 29.700 -0.061 0.000 0.804 79 E HN 0.691 nan 8.360 nan 0.000 0.477 80 L N 2.715 123.772 121.223 -0.277 0.000 2.448 80 L HA 0.112 4.453 4.340 0.001 0.000 0.278 80 L C 0.232 177.002 176.870 -0.167 0.000 1.201 80 L CA 0.406 54.932 54.840 -0.524 0.000 1.036 80 L CB -0.245 41.420 42.059 -0.655 0.000 1.325 80 L HN -0.234 nan 8.230 nan 0.000 0.441 81 K N 1.289 121.724 120.400 0.058 0.000 2.422 81 K HA 0.495 4.815 4.320 0.001 0.000 0.251 81 K C -0.681 176.095 176.600 0.293 0.000 0.933 81 K CA -0.645 55.729 56.287 0.145 0.000 0.798 81 K CB 2.597 35.153 32.500 0.094 0.000 1.238 81 K HN 0.220 nan 8.250 nan 0.000 0.428 82 S N 0.845 116.664 115.700 0.199 0.000 2.616 82 S HA 0.432 4.902 4.470 0.001 0.000 0.277 82 S C -0.310 174.334 174.600 0.074 0.000 1.234 82 S CA -0.513 57.773 58.200 0.143 0.000 1.028 82 S CB 1.229 64.482 63.200 0.088 0.000 0.988 82 S HN 0.536 nan 8.310 nan 0.000 0.522 83 T N 1.488 116.062 114.554 0.034 0.000 2.912 83 T HA 0.389 4.739 4.350 0.001 0.000 0.288 83 T C -0.485 174.205 174.700 -0.017 0.000 1.030 83 T CA -0.822 61.285 62.100 0.010 0.000 1.020 83 T CB 1.199 70.073 68.868 0.011 0.000 1.056 83 T HN 0.445 nan 8.240 nan 0.000 0.480 84 Q N 1.619 121.405 119.800 -0.023 0.000 2.239 84 Q HA 0.199 4.539 4.340 0.001 0.000 0.286 84 Q C -0.696 175.278 176.000 -0.043 0.000 1.102 84 Q CA 0.611 56.391 55.803 -0.038 0.000 0.936 84 Q CB 0.203 28.919 28.738 -0.035 0.000 1.127 84 Q HN 0.566 nan 8.270 nan 0.000 0.380 85 Q N 2.976 122.743 119.800 -0.056 0.000 2.526 85 Q HA 0.269 4.610 4.340 0.001 0.000 0.238 85 Q C -1.651 174.308 176.000 -0.068 0.000 0.866 85 Q CA -0.293 55.476 55.803 -0.058 0.000 0.801 85 Q CB 0.843 29.544 28.738 -0.061 0.000 1.380 85 Q HN 0.545 nan 8.270 nan 0.000 0.446 86 K N 1.391 121.755 120.400 -0.061 0.000 2.326 86 K HA 0.521 4.841 4.320 0.001 0.000 0.275 86 K C -0.623 175.942 176.600 -0.058 0.000 1.018 86 K CA -0.041 56.209 56.287 -0.062 0.000 0.962 86 K CB 1.004 33.472 32.500 -0.052 0.000 0.953 86 K HN 0.478 nan 8.250 nan 0.000 0.475 87 S N 2.748 118.411 115.700 -0.061 0.000 2.519 87 S HA 0.438 4.909 4.470 0.001 0.000 0.309 87 S C -0.382 174.193 174.600 -0.042 0.000 1.100 87 S CA -0.734 57.433 58.200 -0.055 0.000 1.059 87 S CB 0.651 63.812 63.200 -0.066 0.000 1.008 87 S HN 0.386 nan 8.310 nan 0.000 0.478 88 I N 3.995 124.545 120.570 -0.034 0.000 2.359 88 I HA 0.299 4.469 4.170 0.001 0.000 0.284 88 I C -0.768 175.335 176.117 -0.022 0.000 1.018 88 I CA -0.513 60.773 61.300 -0.024 0.000 1.173 88 I CB 0.862 38.850 38.000 -0.019 0.000 1.326 88 I HN 0.370 nan 8.210 nan 0.000 0.462 89 L N 7.070 128.282 121.223 -0.020 0.000 2.313 89 L HA 0.505 4.846 4.340 0.001 0.000 0.282 89 L C 0.247 177.110 176.870 -0.011 0.000 1.092 89 L CA -0.302 54.528 54.840 -0.018 0.000 0.831 89 L CB 0.206 42.255 42.059 -0.017 0.000 1.159 89 L HN 0.566 nan 8.230 nan 0.000 0.442 90 R N 1.700 122.193 120.500 -0.011 0.000 2.892 90 R HA 0.570 4.910 4.340 0.001 0.000 0.265 90 R C -0.957 175.339 176.300 -0.007 0.000 1.025 90 R CA -1.168 54.928 56.100 -0.008 0.000 0.982 90 R CB 2.275 32.570 30.300 -0.009 0.000 1.185 90 R HN 0.267 nan 8.270 nan 0.000 0.484 91 V N 1.829 121.740 119.914 -0.005 0.000 2.584 91 V HA 0.156 4.276 4.120 0.001 0.000 0.303 91 V C 0.997 177.088 176.094 -0.005 0.000 1.035 91 V CA 1.644 63.941 62.300 -0.004 0.000 1.172 91 V CB 0.378 32.199 31.823 -0.004 0.000 0.896 91 V HN 1.126 nan 8.190 nan 0.000 0.486 92 G N 3.573 112.370 108.800 -0.004 0.000 2.445 92 G HA2 -0.031 3.929 3.960 0.001 0.000 0.104 92 G HA3 -0.031 3.929 3.960 0.001 0.000 0.104 92 G C 0.795 175.694 174.900 -0.002 0.000 0.958 92 G CA 0.383 45.480 45.100 -0.004 0.000 1.324 92 G HN 0.433 nan 8.290 nan 0.000 0.549 93 T N 1.800 116.353 114.554 -0.002 0.000 2.684 93 T HA 0.036 4.386 4.350 0.001 0.000 0.267 93 T C 1.288 175.988 174.700 -0.001 0.000 1.036 93 T CA 0.987 63.087 62.100 0.000 0.000 1.148 93 T CB -0.421 68.448 68.868 0.001 0.000 0.863 93 T HN 0.175 nan 8.240 nan 0.000 0.436 94 L N 2.857 124.077 121.223 -0.005 0.000 2.360 94 L HA 0.238 4.579 4.340 0.001 0.000 0.276 94 L C 1.078 177.946 176.870 -0.003 0.000 1.121 94 L CA -0.789 54.048 54.840 -0.004 0.000 0.845 94 L CB 0.464 42.520 42.059 -0.006 0.000 1.143 94 L HN 0.269 nan 8.230 nan 0.000 0.452 95 T N -1.097 113.456 114.554 -0.002 0.000 2.860 95 T HA 0.023 4.373 4.350 0.001 0.000 0.299 95 T C 1.355 176.054 174.700 -0.002 0.000 1.045 95 T CA -0.108 61.990 62.100 -0.002 0.000 1.071 95 T CB 1.479 70.345 68.868 -0.003 0.000 0.985 95 T HN 0.665 nan 8.240 nan 0.000 0.537 96 S N 0.819 116.518 115.700 -0.002 0.000 2.393 96 S HA -0.321 4.150 4.470 0.001 0.000 0.234 96 S C 1.661 176.261 174.600 -0.000 0.000 1.064 96 S CA 2.458 60.657 58.200 -0.001 0.000 1.088 96 S CB -1.101 62.098 63.200 -0.002 0.000 0.939 96 S HN 0.939 nan 8.310 nan 0.000 0.448 97 D N 0.322 120.721 120.400 -0.002 0.000 2.178 97 D HA -0.066 4.575 4.640 0.001 0.000 0.202 97 D C 1.617 177.918 176.300 0.002 0.000 0.974 97 D CA 1.337 55.336 54.000 -0.001 0.000 0.841 97 D CB -0.340 40.458 40.800 -0.004 0.000 0.953 97 D HN 0.435 nan 8.370 nan 0.000 0.478 98 D N -0.181 120.220 120.400 0.001 0.000 2.117 98 D HA -0.125 4.516 4.640 0.001 0.000 0.197 98 D C 2.212 178.519 176.300 0.011 0.000 0.987 98 D CA 0.581 54.584 54.000 0.004 0.000 0.829 98 D CB -0.168 40.633 40.800 0.002 0.000 0.961 98 D HN 0.331 nan 8.370 nan 0.000 0.460 99 L N 0.252 121.480 121.223 0.008 0.000 2.056 99 L HA -0.100 4.241 4.340 0.001 0.000 0.207 99 L C 2.582 179.460 176.870 0.014 0.000 1.078 99 L CA 0.521 55.367 54.840 0.009 0.000 0.749 99 L CB -0.273 41.789 42.059 0.005 0.000 0.901 99 L HN 0.036 nan 8.230 nan 0.000 0.433 100 L N -0.465 120.765 121.223 0.011 0.000 2.083 100 L HA -0.230 4.111 4.340 0.001 0.000 0.209 100 L C 2.469 179.351 176.870 0.020 0.000 1.083 100 L CA 1.287 56.135 54.840 0.013 0.000 0.752 100 L CB -0.342 41.722 42.059 0.007 0.000 0.899 100 L HN 0.234 nan 8.230 nan 0.000 0.433 101 I N -0.232 120.352 120.570 0.022 0.000 2.113 101 I HA -0.330 3.840 4.170 0.001 0.000 0.238 101 I C 2.455 178.606 176.117 0.057 0.000 1.070 101 I CA 1.435 62.756 61.300 0.036 0.000 1.332 101 I CB -0.310 37.708 38.000 0.030 0.000 1.044 101 I HN 0.187 nan 8.210 nan 0.000 0.402 102 L N 0.650 121.904 121.223 0.053 0.000 2.042 102 L HA -0.249 4.091 4.340 0.001 0.000 0.210 102 L C 2.863 179.762 176.870 0.048 0.000 1.076 102 L CA 1.472 56.346 54.840 0.057 0.000 0.749 102 L CB -0.841 41.240 42.059 0.038 0.000 0.893 102 L HN 0.274 nan 8.230 nan 0.000 0.432 103 A N 0.017 122.859 122.820 0.036 0.000 1.883 103 A HA -0.219 4.101 4.320 0.001 0.000 0.217 103 A C 2.537 180.142 177.584 0.034 0.000 1.186 103 A CA 2.025 54.081 52.037 0.033 0.000 0.624 103 A CB -0.791 18.223 19.000 0.024 0.000 0.822 103 A HN 0.421 nan 8.150 nan 0.000 0.444 104 A N -0.220 122.623 122.820 0.038 0.000 1.873 104 A HA -0.144 4.177 4.320 0.001 0.000 0.215 104 A C 1.800 179.417 177.584 0.055 0.000 1.186 104 A CA 1.844 53.905 52.037 0.040 0.000 0.616 104 A CB -0.625 18.399 19.000 0.039 0.000 0.823 104 A HN 0.442 nan 8.150 nan 0.000 0.442 105 D N 0.163 120.611 120.400 0.080 0.000 2.123 105 D HA -0.134 4.506 4.640 0.001 0.000 0.196 105 D C 1.922 178.254 176.300 0.054 0.000 0.992 105 D CA 1.058 55.119 54.000 0.101 0.000 0.833 105 D CB -0.382 40.519 40.800 0.169 0.000 0.954 105 D HN 0.437 nan 8.370 nan 0.000 0.455 106 L N 0.724 121.974 121.223 0.046 0.000 2.042 106 L HA -0.154 4.187 4.340 0.001 0.000 0.210 106 L C 2.483 179.354 176.870 0.002 0.000 1.076 106 L CA 1.058 55.931 54.840 0.055 0.000 0.749 106 L CB -0.305 41.801 42.059 0.079 0.000 0.893 106 L HN 0.019 nan 8.230 nan 0.000 0.432 107 E N 0.739 120.931 120.200 -0.014 0.000 2.077 107 E HA -0.226 4.125 4.350 0.001 0.000 0.193 107 E C 2.105 178.663 176.600 -0.070 0.000 0.989 107 E CA 1.347 57.708 56.400 -0.065 0.000 0.800 107 E CB 0.135 29.821 29.700 -0.023 0.000 0.746 107 E HN 0.469 nan 8.360 nan 0.000 0.452 108 K N 0.186 120.585 120.400 -0.002 0.000 2.097 108 K HA -0.137 4.184 4.320 0.001 0.000 0.205 108 K C 2.229 178.827 176.600 -0.003 0.000 1.050 108 K CA 0.773 57.075 56.287 0.026 0.000 0.938 108 K CB -0.154 32.402 32.500 0.093 0.000 0.718 108 K HN 0.041 nan 8.250 nan 0.000 0.442 109 L N 2.014 123.238 121.223 0.002 0.000 2.093 109 L HA -0.132 4.209 4.340 0.001 0.000 0.208 109 L C 2.222 179.064 176.870 -0.048 0.000 1.085 109 L CA 1.740 56.603 54.840 0.038 0.000 0.755 109 L CB -0.331 41.794 42.059 0.111 0.000 0.904 109 L HN 0.019 nan 8.230 nan 0.000 0.435 110 K N -1.161 119.061 120.400 -0.298 0.000 2.044 110 K HA -0.230 4.090 4.320 0.001 0.000 0.210 110 K C 2.338 178.593 176.600 -0.576 0.000 1.049 110 K CA 1.804 57.512 56.287 -0.965 0.000 0.927 110 K CB -0.367 31.354 32.500 -1.299 0.000 0.713 110 K HN 0.411 nan 8.250 nan 0.000 0.443 111 S N 0.571 116.085 115.700 -0.310 0.000 2.368 111 S HA -0.147 4.324 4.470 0.001 0.000 0.225 111 S C 2.000 176.535 174.600 -0.108 0.000 1.030 111 S CA 1.369 59.458 58.200 -0.185 0.000 0.999 111 S CB -0.234 62.902 63.200 -0.108 0.000 0.844 111 S HN 0.314 nan 8.310 nan 0.000 0.459 112 K N 0.730 121.094 120.400 -0.061 0.000 2.103 112 K HA -0.007 4.313 4.320 0.001 0.000 0.204 112 K C 2.023 178.618 176.600 -0.008 0.000 1.052 112 K CA 1.289 57.572 56.287 -0.006 0.000 0.945 112 K CB -0.534 31.989 32.500 0.039 0.000 0.722 112 K HN 0.362 nan 8.250 nan 0.000 0.443 113 V N 1.752 121.662 119.914 -0.005 0.000 2.283 113 V HA -0.222 3.899 4.120 0.001 0.000 0.243 113 V C 2.496 178.624 176.094 0.056 0.000 1.039 113 V CA 1.499 63.824 62.300 0.043 0.000 1.016 113 V CB -0.264 31.670 31.823 0.185 0.000 0.650 113 V HN 0.241 nan 8.190 nan 0.000 0.449 114 I N -0.262 120.331 120.570 0.039 0.000 2.163 114 I HA -0.299 3.871 4.170 0.001 0.000 0.243 114 I C 2.726 178.849 176.117 0.010 0.000 1.085 114 I CA 1.774 63.102 61.300 0.046 0.000 1.347 114 I CB -0.425 37.568 38.000 -0.012 0.000 1.044 114 I HN 0.226 nan 8.210 nan 0.000 0.408 115 R N -0.140 120.348 120.500 -0.020 0.000 2.152 115 R HA -0.125 4.216 4.340 0.001 0.000 0.232 115 R C 2.206 178.501 176.300 -0.008 0.000 1.117 115 R CA 1.749 57.838 56.100 -0.018 0.000 0.981 115 R CB -0.488 29.795 30.300 -0.029 0.000 0.870 115 R HN 0.385 nan 8.270 nan 0.000 0.451 116 T N 0.277 114.827 114.554 -0.006 0.000 2.851 116 T HA -0.058 4.292 4.350 0.001 0.000 0.262 116 T C 1.395 176.086 174.700 -0.014 0.000 1.043 116 T CA 1.134 63.227 62.100 -0.012 0.000 1.140 116 T CB 0.076 68.932 68.868 -0.020 0.000 0.872 116 T HN 0.356 nan 8.240 nan 0.000 0.446 117 E N 0.072 120.268 120.200 -0.007 0.000 2.290 117 E HA 0.178 4.529 4.350 0.001 0.000 0.197 117 E C 2.283 178.888 176.600 0.008 0.000 0.948 117 E CA -0.112 56.278 56.400 -0.017 0.000 0.895 117 E CB 0.151 29.834 29.700 -0.029 0.000 0.865 117 E HN 0.174 nan 8.360 nan 0.000 0.486 118 R N 1.196 121.713 120.500 0.028 0.000 2.148 118 R HA -0.061 4.280 4.340 0.001 0.000 0.227 118 R C -0.871 175.453 176.300 0.039 0.000 1.103 118 R CA 1.051 57.175 56.100 0.041 0.000 0.983 118 R CB -0.448 29.881 30.300 0.047 0.000 0.874 118 R HN 0.064 nan 8.270 nan 0.000 0.451 119 P HA -0.048 nan 4.420 nan 0.000 0.229 119 P C 0.697 178.026 177.300 0.048 0.000 1.160 119 P CA 0.831 63.950 63.100 0.032 0.000 0.777 119 P CB 0.063 31.773 31.700 0.017 0.000 0.814 120 L N -0.751 120.507 121.223 0.058 0.000 2.191 120 L HA -0.152 4.189 4.340 0.001 0.000 0.212 120 L C 2.169 179.145 176.870 0.176 0.000 1.103 120 L CA 1.901 56.804 54.840 0.105 0.000 0.769 120 L CB -0.793 41.345 42.059 0.131 0.000 0.908 120 L HN 0.151 nan 8.230 nan 0.000 0.438 121 S N -1.568 114.222 115.700 0.150 0.000 2.545 121 S HA 0.201 4.672 4.470 0.001 0.000 0.232 121 S C 2.032 176.700 174.600 0.114 0.000 1.070 121 S CA 0.233 58.537 58.200 0.172 0.000 0.923 121 S CB 0.071 63.367 63.200 0.161 0.000 0.806 121 S HN 0.205 nan 8.310 nan 0.000 0.506 122 A N 1.965 124.833 122.820 0.081 0.000 1.929 122 A HA 0.513 4.834 4.320 0.001 0.000 0.216 122 A C 1.531 179.149 177.584 0.057 0.000 1.176 122 A CA 0.935 53.007 52.037 0.059 0.000 0.628 122 A CB -1.335 17.688 19.000 0.039 0.000 0.816 122 A HN 1.730 nan 8.150 nan 0.000 0.444 123 G N -2.566 106.268 108.800 0.056 0.000 2.705 123 G HA2 0.123 4.083 3.960 0.001 0.000 0.686 123 G HA3 0.123 4.083 3.960 0.001 0.000 0.686 123 G C -0.770 174.160 174.900 0.050 0.000 1.285 123 G CA -0.408 44.722 45.100 0.051 0.000 0.800 123 G HN 1.052 nan 8.290 nan 0.000 0.611 124 V N 2.208 122.149 119.914 0.045 0.000 2.487 124 V HA 0.489 4.609 4.120 0.001 0.000 0.298 124 V C 0.046 176.186 176.094 0.076 0.000 1.028 124 V CA -0.882 61.450 62.300 0.054 0.000 0.860 124 V CB 1.684 33.521 31.823 0.023 0.000 0.991 124 V HN 0.972 nan 8.190 nan 0.000 0.427 125 Y N 6.143 126.438 120.300 -0.008 0.000 2.569 125 Y HA 0.219 4.770 4.550 0.001 0.000 0.332 125 Y C 0.757 176.651 175.900 -0.010 0.000 1.120 125 Y CA 0.138 58.233 58.100 -0.009 0.000 1.416 125 Y CB 0.778 39.231 38.460 -0.011 0.000 1.210 125 Y HN 0.553 nan 8.280 nan 0.000 0.528 126 M N 6.469 125.717 119.600 -0.587 0.000 2.809 126 M HA 0.254 4.734 4.480 0.001 0.000 0.388 126 M C 0.772 176.698 176.300 -0.623 0.000 1.248 126 M CA -0.089 54.940 55.300 -0.452 0.000 0.885 126 M CB -0.033 32.432 32.600 -0.226 0.000 1.386 126 M HN 0.850 nan 8.290 nan 0.000 0.509 127 G N 1.375 109.381 108.800 -1.322 0.000 3.311 127 G HA2 0.005 3.966 3.960 0.001 0.000 0.169 127 G HA3 0.005 3.966 3.960 0.001 0.000 0.169 127 G C 0.204 174.974 174.900 -0.216 0.000 1.852 127 G CA -0.129 44.525 45.100 -0.744 0.000 1.010 127 G HN 0.429 nan 8.290 nan 0.000 0.530 128 N N 0.477 119.244 118.700 0.111 0.000 2.508 128 N HA 0.349 5.089 4.740 0.001 0.000 0.253 128 N C -0.720 174.896 175.510 0.176 0.000 1.145 128 N CA 0.047 53.178 53.050 0.135 0.000 0.973 128 N CB -0.464 38.105 38.487 0.138 0.000 1.305 128 N HN 0.240 nan 8.380 nan 0.000 0.506 129 L N 0.402 121.680 121.223 0.092 0.000 2.341 129 L HA 0.521 4.862 4.340 0.001 0.000 0.254 129 L C 0.450 177.343 176.870 0.037 0.000 1.040 129 L CA -1.236 53.655 54.840 0.084 0.000 0.837 129 L CB 1.644 43.755 42.059 0.087 0.000 1.425 129 L HN 0.395 nan 8.230 nan 0.000 0.414 130 S N -0.734 114.984 115.700 0.031 0.000 2.576 130 S HA 0.005 4.476 4.470 0.001 0.000 0.272 130 S C 1.130 175.734 174.600 0.008 0.000 1.352 130 S CA 0.208 58.418 58.200 0.016 0.000 1.021 130 S CB 1.212 64.419 63.200 0.013 0.000 0.887 130 S HN 0.620 nan 8.310 nan 0.000 0.542 131 S N 0.350 116.052 115.700 0.003 0.000 2.383 131 S HA -0.168 4.303 4.470 0.001 0.000 0.229 131 S C 1.956 176.554 174.600 -0.002 0.000 1.030 131 S CA 1.635 59.834 58.200 -0.002 0.000 1.002 131 S CB -0.581 62.617 63.200 -0.003 0.000 0.829 131 S HN 0.816 nan 8.310 nan 0.000 0.467 132 Q N -0.052 119.749 119.800 0.001 0.000 2.083 132 Q HA -0.093 4.247 4.340 0.001 0.000 0.198 132 Q C 2.298 178.299 176.000 0.002 0.000 0.969 132 Q CA 1.179 56.983 55.803 0.001 0.000 0.838 132 Q CB -0.097 28.642 28.738 0.001 0.000 0.900 132 Q HN 0.600 nan 8.270 nan 0.000 0.436 133 Q N 0.212 120.016 119.800 0.007 0.000 2.061 133 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 133 Q C 2.205 178.208 176.000 0.006 0.000 0.984 133 Q CA 1.429 57.239 55.803 0.012 0.000 0.846 133 Q CB -0.094 28.660 28.738 0.026 0.000 0.902 133 Q HN 0.373 nan 8.270 nan 0.000 0.421 134 L N 0.554 121.777 121.223 -0.001 0.000 2.042 134 L HA -0.257 4.083 4.340 0.001 0.000 0.210 134 L C 1.829 178.690 176.870 -0.016 0.000 1.076 134 L CA 1.082 55.912 54.840 -0.016 0.000 0.749 134 L CB -0.423 41.621 42.059 -0.024 0.000 0.893 134 L HN 0.264 nan 8.230 nan 0.000 0.432 135 D N -0.314 120.079 120.400 -0.010 0.000 2.088 135 D HA -0.207 4.433 4.640 0.001 0.000 0.191 135 D C 2.256 178.551 176.300 -0.008 0.000 0.992 135 D CA 1.191 55.185 54.000 -0.009 0.000 0.831 135 D CB -0.304 40.492 40.800 -0.007 0.000 0.973 135 D HN 0.311 nan 8.370 nan 0.000 0.447 136 Q N 0.197 119.994 119.800 -0.005 0.000 2.062 136 Q HA -0.203 4.137 4.340 0.001 0.000 0.209 136 Q C 2.349 178.346 176.000 -0.005 0.000 0.996 136 Q CA 1.528 57.329 55.803 -0.003 0.000 0.859 136 Q CB -0.160 28.577 28.738 -0.001 0.000 0.920 136 Q HN 0.267 nan 8.270 nan 0.000 0.415 137 R N 0.226 120.723 120.500 -0.005 0.000 2.091 137 R HA -0.107 4.233 4.340 0.001 0.000 0.238 137 R C 2.344 178.637 176.300 -0.013 0.000 1.136 137 R CA 1.296 57.392 56.100 -0.006 0.000 0.959 137 R CB -0.239 30.058 30.300 -0.005 0.000 0.856 137 R HN 0.207 nan 8.270 nan 0.000 0.437 138 R N 0.196 120.686 120.500 -0.017 0.000 2.096 138 R HA -0.074 4.267 4.340 0.001 0.000 0.235 138 R C 2.337 178.629 176.300 -0.014 0.000 1.127 138 R CA 1.223 57.312 56.100 -0.019 0.000 0.968 138 R CB -0.307 29.980 30.300 -0.022 0.000 0.861 138 R HN 0.224 nan 8.270 nan 0.000 0.440 139 A N 1.198 124.011 122.820 -0.010 0.000 1.908 139 A HA -0.185 4.136 4.320 0.001 0.000 0.218 139 A C 2.063 179.643 177.584 -0.007 0.000 1.181 139 A CA 1.169 53.202 52.037 -0.007 0.000 0.627 139 A CB -0.483 18.514 19.000 -0.005 0.000 0.818 139 A HN 0.252 nan 8.150 nan 0.000 0.445 140 L N -0.351 120.868 121.223 -0.007 0.000 2.017 140 L HA -0.100 4.241 4.340 0.001 0.000 0.208 140 L C 2.307 179.172 176.870 -0.008 0.000 1.073 140 L CA 1.710 56.546 54.840 -0.006 0.000 0.745 140 L CB -0.447 41.609 42.059 -0.006 0.000 0.894 140 L HN 0.399 nan 8.230 nan 0.000 0.432 141 L N -0.470 120.746 121.223 -0.011 0.000 2.083 141 L HA -0.199 4.142 4.340 0.001 0.000 0.209 141 L C 2.338 179.200 176.870 -0.014 0.000 1.083 141 L CA 1.017 55.849 54.840 -0.014 0.000 0.752 141 L CB -0.820 41.228 42.059 -0.019 0.000 0.899 141 L HN 0.349 nan 8.230 nan 0.000 0.433 142 N N -0.013 118.679 118.700 -0.013 0.000 2.069 142 N HA -0.206 4.535 4.740 0.001 0.000 0.191 142 N C 1.881 177.385 175.510 -0.010 0.000 1.031 142 N CA 1.530 54.573 53.050 -0.012 0.000 0.852 142 N CB -0.268 38.213 38.487 -0.011 0.000 1.018 142 N HN 0.298 nan 8.380 nan 0.000 0.423 143 M N 0.365 119.960 119.600 -0.008 0.000 2.202 143 M HA -0.077 4.403 4.480 0.001 0.000 0.262 143 M C 1.419 177.714 176.300 -0.009 0.000 1.063 143 M CA 1.188 56.484 55.300 -0.007 0.000 1.097 143 M CB -0.111 32.488 32.600 -0.003 0.000 1.382 143 M HN 0.203 nan 8.290 nan 0.000 0.413 144 I N -4.265 116.299 120.570 -0.011 0.000 3.974 144 I HA 0.434 4.605 4.170 0.001 0.000 0.334 144 I C 0.788 176.895 176.117 -0.017 0.000 1.437 144 I CA 0.282 61.574 61.300 -0.014 0.000 1.113 144 I CB -0.076 37.916 38.000 -0.012 0.000 1.063 144 I HN 0.361 nan 8.210 nan 0.000 0.400 145 G N 1.648 110.439 108.800 -0.015 0.000 2.132 145 G HA2 -0.244 3.717 3.960 0.001 0.000 0.234 145 G HA3 -0.244 3.717 3.960 0.001 0.000 0.234 145 G C -0.045 174.844 174.900 -0.018 0.000 0.989 145 G CA 0.395 45.486 45.100 -0.015 0.000 0.676 145 G HN 0.441 nan 8.290 nan 0.000 0.522 160 V N 2.441 122.362 119.914 0.013 0.000 2.385 160 V HA 0.359 4.479 4.120 0.001 0.000 0.269 160 V C 0.572 176.664 176.094 -0.003 0.000 1.043 160 V CA -0.524 61.800 62.300 0.039 0.000 0.906 160 V CB 1.412 33.299 31.823 0.106 0.000 0.995 160 V HN 0.091 nan 8.190 nan 0.000 0.467 161 V N 7.642 127.541 119.914 -0.025 0.000 2.470 161 V HA 0.502 4.622 4.120 0.001 0.000 0.276 161 V C 0.343 176.436 176.094 -0.002 0.000 1.040 161 V CA -0.176 62.109 62.300 -0.025 0.000 1.008 161 V CB 0.429 32.227 31.823 -0.040 0.000 0.990 161 V HN 1.071 nan 8.190 nan 0.000 0.477 162 R N 3.103 123.600 120.500 -0.004 0.000 2.629 162 R HA 0.615 4.956 4.340 0.001 0.000 0.266 162 R C -1.072 175.212 176.300 -0.027 0.000 1.051 162 R CA -0.847 55.260 56.100 0.011 0.000 0.895 162 R CB 1.645 31.973 30.300 0.047 0.000 1.246 162 R HN 0.134 nan 8.270 nan 0.000 0.459 163 V N 0.176 120.064 119.914 -0.043 0.000 2.672 163 V HA 0.192 4.312 4.120 0.001 0.000 0.242 163 V C -0.205 175.689 176.094 -0.334 0.000 1.059 163 V CA 0.593 62.774 62.300 -0.198 0.000 1.081 163 V CB -0.053 31.645 31.823 -0.209 0.000 0.752 163 V HN 0.604 nan 8.190 nan 0.000 0.472 164 W N 0.649 121.961 121.300 0.020 0.000 2.329 164 W HA 0.479 5.140 4.660 0.001 0.000 0.312 164 W C -0.555 175.989 176.519 0.042 0.000 1.054 164 W CA -0.513 56.858 57.345 0.043 0.000 1.245 164 W CB 0.822 30.316 29.460 0.056 0.000 1.255 164 W HN -0.056 nan 8.180 nan 0.000 0.436 165 D N 4.237 124.785 120.400 0.247 0.000 2.485 165 D HA 0.301 4.941 4.640 0.001 0.000 0.221 165 D C -0.964 175.458 176.300 0.203 0.000 1.112 165 D CA -0.179 53.927 54.000 0.177 0.000 0.911 165 D CB 0.441 41.302 40.800 0.103 0.000 1.019 165 D HN 0.156 nan 8.370 nan 0.000 0.516 166 V N 1.060 121.095 119.914 0.201 0.000 2.962 166 V HA 0.497 4.618 4.120 0.001 0.000 0.313 166 V C 1.315 177.484 176.094 0.125 0.000 1.099 166 V CA -0.993 61.408 62.300 0.170 0.000 0.971 166 V CB 2.041 33.969 31.823 0.174 0.000 1.028 166 V HN 0.238 nan 8.190 nan 0.000 0.430 167 K N 1.934 122.398 120.400 0.106 0.000 2.057 167 K HA -0.063 4.257 4.320 0.001 0.000 0.207 167 K C 0.699 177.355 176.600 0.094 0.000 1.049 167 K CA 1.897 58.243 56.287 0.098 0.000 0.931 167 K CB 0.047 32.598 32.500 0.085 0.000 0.714 167 K HN 0.866 nan 8.250 nan 0.000 0.440 168 N N -0.724 118.022 118.700 0.076 0.000 2.576 168 N HA 0.221 4.961 4.740 0.001 0.000 0.269 168 N C -0.367 175.168 175.510 0.042 0.000 1.058 168 N CA -0.043 53.045 53.050 0.064 0.000 0.860 168 N CB 1.698 40.217 38.487 0.052 0.000 1.249 168 N HN 0.153 nan 8.380 nan 0.000 0.525 169 A N 2.844 125.694 122.820 0.049 0.000 2.070 169 A HA -0.076 4.245 4.320 0.001 0.000 0.220 169 A C 1.654 179.241 177.584 0.005 0.000 1.159 169 A CA 1.079 53.131 52.037 0.026 0.000 0.656 169 A CB -0.323 18.706 19.000 0.049 0.000 0.800 169 A HN 0.800 nan 8.150 nan 0.000 0.453 170 E N -0.232 119.979 120.200 0.018 0.000 2.267 170 E HA -0.136 4.215 4.350 0.001 0.000 0.197 170 E C 1.437 178.026 176.600 -0.019 0.000 0.998 170 E CA 0.712 57.115 56.400 0.006 0.000 0.830 170 E CB -0.220 29.488 29.700 0.013 0.000 0.751 170 E HN 0.671 nan 8.360 nan 0.000 0.491 171 L N 0.398 121.604 121.223 -0.029 0.000 2.465 171 L HA -0.095 4.245 4.340 0.001 0.000 0.224 171 L C 1.929 178.739 176.870 -0.099 0.000 1.145 171 L CA 0.324 55.130 54.840 -0.057 0.000 0.834 171 L CB -0.141 41.889 42.059 -0.049 0.000 0.944 171 L HN 0.190 nan 8.230 nan 0.000 0.451 172 L N -0.920 120.244 121.223 -0.097 0.000 2.341 172 L HA 0.007 4.348 4.340 0.001 0.000 0.214 172 L C 0.509 177.407 176.870 0.046 0.000 1.115 172 L CA -0.061 54.733 54.840 -0.077 0.000 0.820 172 L CB -0.364 41.594 42.059 -0.168 0.000 0.944 172 L HN 0.263 nan 8.230 nan 0.000 0.452 173 N N 2.174 120.874 118.700 0.001 0.000 2.447 173 N HA -0.042 4.699 4.740 0.001 0.000 0.263 173 N C 0.239 175.758 175.510 0.015 0.000 1.226 173 N CA 0.432 53.492 53.050 0.016 0.000 0.906 173 N CB 0.156 38.630 38.487 -0.020 0.000 1.060 173 N HN 0.142 nan 8.380 nan 0.000 0.468 174 N N 0.579 119.316 118.700 0.061 0.000 2.901 174 N HA -0.154 4.586 4.740 0.001 0.000 0.248 174 N C -0.193 175.308 175.510 -0.015 0.000 1.044 174 N CA 0.441 53.514 53.050 0.038 0.000 0.847 174 N CB -0.559 37.929 38.487 0.002 0.000 1.127 174 N HN 0.593 nan 8.380 nan 0.000 0.562 175 Q N -0.987 118.780 119.800 -0.055 0.000 2.319 175 Q HA 0.281 4.621 4.340 0.001 0.000 0.202 175 Q C 0.868 176.501 176.000 -0.612 0.000 0.896 175 Q CA 0.379 55.953 55.803 -0.382 0.000 0.942 175 Q CB 0.013 28.378 28.738 -0.621 0.000 1.083 175 Q HN 0.528 nan 8.270 nan 0.000 0.510 176 F N -0.788 119.141 119.950 -0.035 0.000 2.746 176 F HA 0.332 4.859 4.527 0.001 0.000 0.320 176 F C 1.372 177.146 175.800 -0.042 0.000 1.097 176 F CA -0.668 57.320 58.000 -0.021 0.000 1.195 176 F CB 0.452 39.453 39.000 0.002 0.000 1.056 176 F HN -0.126 nan 8.300 nan 0.000 0.562 177 G N 1.239 110.077 108.800 0.064 0.000 2.491 177 G HA2 0.323 4.284 3.960 0.001 0.000 0.238 177 G HA3 0.323 4.284 3.960 0.001 0.000 0.238 177 G C 0.170 175.053 174.900 -0.028 0.000 1.277 177 G CA -0.154 44.963 45.100 0.029 0.000 0.851 177 G HN 0.146 nan 8.290 nan 0.000 0.573 178 T N -0.095 114.457 114.554 -0.004 0.000 2.845 178 T HA 0.591 4.942 4.350 0.001 0.000 0.288 178 T C -0.010 174.677 174.700 -0.022 0.000 0.980 178 T CA -0.690 61.388 62.100 -0.037 0.000 1.071 178 T CB 1.497 70.362 68.868 -0.006 0.000 0.941 178 T HN 0.470 nan 8.240 nan 0.000 0.487 179 M N 3.906 123.470 119.600 -0.060 0.000 2.326 179 M HA 0.379 4.860 4.480 0.001 0.000 0.306 179 M C -2.183 174.099 176.300 -0.029 0.000 1.054 179 M CA -2.618 52.660 55.300 -0.037 0.000 0.922 179 M CB 2.491 35.051 32.600 -0.067 0.000 1.632 179 M HN 0.315 nan 8.290 nan 0.000 0.436 180 P HA -0.139 nan 4.420 nan 0.000 0.216 180 P C 1.234 178.530 177.300 -0.006 0.000 1.150 180 P CA 1.635 64.732 63.100 -0.005 0.000 0.837 180 P CB 0.052 31.748 31.700 -0.006 0.000 0.786 181 S N -0.916 114.772 115.700 -0.020 0.000 2.383 181 S HA -0.145 4.325 4.470 0.001 0.000 0.227 181 S C 1.915 176.527 174.600 0.020 0.000 1.026 181 S CA 1.005 59.200 58.200 -0.009 0.000 0.981 181 S CB -1.569 61.612 63.200 -0.031 0.000 0.818 181 S HN -0.002 nan 8.310 nan 0.000 0.472 182 L N 2.159 123.382 121.223 -0.001 0.000 2.027 182 L HA 0.003 4.344 4.340 0.001 0.000 0.206 182 L C 2.560 179.461 176.870 0.052 0.000 1.074 182 L CA 2.284 57.131 54.840 0.012 0.000 0.745 182 L CB -1.452 40.551 42.059 -0.093 0.000 0.898 182 L HN 0.315 nan 8.230 nan 0.000 0.433 183 T N 0.124 114.691 114.554 0.021 0.000 2.665 183 T HA -0.243 4.108 4.350 0.001 0.000 0.268 183 T C 1.789 176.572 174.700 0.139 0.000 1.035 183 T CA 1.949 64.098 62.100 0.082 0.000 1.151 183 T CB -0.533 68.369 68.868 0.057 0.000 0.862 183 T HN 0.296 nan 8.240 nan 0.000 0.438 184 L N 1.421 122.694 121.223 0.083 0.000 2.017 184 L HA 0.040 4.380 4.340 0.001 0.000 0.208 184 L C 2.604 179.524 176.870 0.083 0.000 1.073 184 L CA 2.053 56.932 54.840 0.066 0.000 0.745 184 L CB -1.209 40.869 42.059 0.032 0.000 0.894 184 L HN 0.237 nan 8.230 nan 0.000 0.432 185 A N -1.483 121.406 122.820 0.115 0.000 1.902 185 A HA -0.220 4.100 4.320 0.001 0.000 0.217 185 A C 2.389 180.084 177.584 0.185 0.000 1.181 185 A CA 1.775 53.908 52.037 0.161 0.000 0.623 185 A CB -1.438 17.719 19.000 0.261 0.000 0.818 185 A HN 0.631 nan 8.150 nan 0.000 0.443 186 C N -0.911 118.572 119.300 0.306 0.000 2.440 186 C HA -0.003 4.457 4.460 0.001 0.000 0.278 186 C C 2.628 177.804 174.990 0.310 0.000 1.295 186 C CA 0.859 60.115 59.018 0.396 0.000 1.738 186 C CB -1.510 26.508 27.740 0.464 0.000 1.987 186 C HN 0.628 nan 8.230 nan 0.000 0.492 187 L N 0.423 121.801 121.223 0.259 0.000 1.989 187 L HA -0.186 4.155 4.340 0.001 0.000 0.211 187 L C 2.756 179.588 176.870 -0.063 0.000 1.071 187 L CA 1.947 56.805 54.840 0.029 0.000 0.749 187 L CB -1.148 40.922 42.059 0.019 0.000 0.890 187 L HN 0.355 nan 8.230 nan 0.000 0.431 188 T N -0.681 113.841 114.554 -0.053 0.000 2.607 188 T HA -0.277 4.073 4.350 0.001 0.000 0.267 188 T C 1.918 176.516 174.700 -0.170 0.000 1.049 188 T CA 1.926 63.965 62.100 -0.101 0.000 1.162 188 T CB -0.174 68.639 68.868 -0.092 0.000 0.863 188 T HN 0.068 nan 8.240 nan 0.000 0.424 189 K N 1.121 121.350 120.400 -0.285 0.000 2.021 189 K HA 0.043 4.364 4.320 0.001 0.000 0.205 189 K C 2.384 178.805 176.600 -0.299 0.000 1.047 189 K CA 1.363 57.372 56.287 -0.464 0.000 0.943 189 K CB -0.345 31.439 32.500 -1.195 0.000 0.725 189 K HN 0.407 nan 8.250 nan 0.000 0.439 190 Q N -1.085 118.601 119.800 -0.190 0.000 2.245 190 Q HA 0.071 4.412 4.340 0.001 0.000 0.201 190 Q C 1.684 177.625 176.000 -0.099 0.000 0.955 190 Q CA 1.163 56.929 55.803 -0.060 0.000 0.870 190 Q CB 0.103 28.918 28.738 0.127 0.000 0.945 190 Q HN 0.436 nan 8.270 nan 0.000 0.461 191 G N 0.263 108.975 108.800 -0.145 0.000 2.985 191 G HA2 -0.058 3.902 3.960 0.001 0.000 0.209 191 G HA3 -0.058 3.902 3.960 0.001 0.000 0.209 191 G C -0.000 174.834 174.900 -0.110 0.000 1.165 191 G CA -0.359 44.649 45.100 -0.153 0.000 0.776 191 G HN 0.276 nan 8.290 nan 0.000 0.541 192 Q N -0.812 118.923 119.800 -0.108 0.000 2.423 192 Q HA -0.176 4.164 4.340 0.001 0.000 0.332 192 Q C 0.039 175.995 176.000 -0.075 0.000 1.355 192 Q CA 0.424 56.173 55.803 -0.091 0.000 0.947 192 Q CB -1.759 26.937 28.738 -0.070 0.000 1.189 192 Q HN 0.607 nan 8.270 nan 0.000 0.418 193 V N -4.308 115.559 119.914 -0.078 0.000 3.155 193 V HA 0.595 4.715 4.120 0.001 0.000 0.313 193 V C 0.123 176.184 176.094 -0.056 0.000 1.162 193 V CA -1.257 61.008 62.300 -0.057 0.000 1.048 193 V CB 2.131 33.926 31.823 -0.047 0.000 1.092 193 V HN 0.058 nan 8.190 nan 0.000 0.447 194 D N 0.970 121.347 120.400 -0.038 0.000 2.382 194 D HA 0.174 4.815 4.640 0.001 0.000 0.245 194 D C 0.908 177.189 176.300 -0.032 0.000 1.120 194 D CA -0.019 53.961 54.000 -0.033 0.000 0.890 194 D CB 1.825 42.614 40.800 -0.017 0.000 1.201 194 D HN 0.656 nan 8.370 nan 0.000 0.433 195 L N 3.893 125.095 121.223 -0.034 0.000 2.013 195 L HA -0.276 4.064 4.340 0.001 0.000 0.212 195 L C 1.781 178.641 176.870 -0.017 0.000 1.073 195 L CA 1.966 56.788 54.840 -0.029 0.000 0.753 195 L CB -0.863 41.181 42.059 -0.025 0.000 0.890 195 L HN 0.462 nan 8.230 nan 0.000 0.432 196 N N -0.415 118.279 118.700 -0.010 0.000 2.094 196 N HA -0.257 4.483 4.740 0.001 0.000 0.191 196 N C 1.560 177.068 175.510 -0.003 0.000 1.023 196 N CA 2.069 55.116 53.050 -0.004 0.000 0.857 196 N CB -0.376 38.113 38.487 0.003 0.000 1.013 196 N HN 0.489 nan 8.380 nan 0.000 0.426 197 D N -0.180 120.220 120.400 0.000 0.000 2.117 197 D HA -0.111 4.529 4.640 0.001 0.000 0.197 197 D C 1.817 178.112 176.300 -0.008 0.000 0.987 197 D CA 1.437 55.446 54.000 0.015 0.000 0.829 197 D CB -0.565 40.245 40.800 0.016 0.000 0.961 197 D HN 0.491 nan 8.370 nan 0.000 0.460 198 A N 0.734 123.539 122.820 -0.025 0.000 1.933 198 A HA -0.123 4.198 4.320 0.001 0.000 0.218 198 A C 2.568 180.120 177.584 -0.054 0.000 1.175 198 A CA 1.070 53.084 52.037 -0.039 0.000 0.628 198 A CB -0.673 18.310 19.000 -0.029 0.000 0.814 198 A HN 0.136 nan 8.150 nan 0.000 0.444 199 V N -0.094 119.795 119.914 -0.041 0.000 2.270 199 V HA -0.241 3.879 4.120 0.001 0.000 0.245 199 V C 2.775 178.826 176.094 -0.072 0.000 1.043 199 V CA 2.033 64.307 62.300 -0.043 0.000 1.014 199 V CB -0.701 31.108 31.823 -0.023 0.000 0.645 199 V HN 0.527 nan 8.190 nan 0.000 0.447 200 Q N 0.036 119.793 119.800 -0.071 0.000 2.061 200 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 200 Q C 2.417 178.233 176.000 -0.308 0.000 0.984 200 Q CA 2.100 57.841 55.803 -0.103 0.000 0.846 200 Q CB -1.016 27.718 28.738 -0.007 0.000 0.902 200 Q HN 0.639 nan 8.270 nan 0.000 0.421 201 A N 1.019 123.585 122.820 -0.423 0.000 1.865 201 A HA -0.181 4.139 4.320 0.001 0.000 0.217 201 A C 2.305 179.705 177.584 -0.306 0.000 1.191 201 A CA 1.553 53.231 52.037 -0.599 0.000 0.623 201 A CB -0.935 17.886 19.000 -0.298 0.000 0.826 201 A HN 0.347 nan 8.150 nan 0.000 0.444 202 L N -0.752 120.370 121.223 -0.169 0.000 2.083 202 L HA -0.176 4.164 4.340 0.001 0.000 0.209 202 L C 2.787 179.602 176.870 -0.092 0.000 1.083 202 L CA 1.733 56.510 54.840 -0.105 0.000 0.752 202 L CB -1.002 41.020 42.059 -0.062 0.000 0.899 202 L HN 0.386 nan 8.230 nan 0.000 0.433 203 T N -0.940 113.557 114.554 -0.095 0.000 2.720 203 T HA -0.198 4.152 4.350 0.001 0.000 0.268 203 T C 1.472 176.138 174.700 -0.058 0.000 1.037 203 T CA 1.584 63.648 62.100 -0.061 0.000 1.144 203 T CB -0.220 68.616 68.868 -0.054 0.000 0.864 203 T HN 0.310 nan 8.240 nan 0.000 0.444 204 D N 0.620 120.957 120.400 -0.105 0.000 2.117 204 D HA -0.011 4.629 4.640 0.001 0.000 0.198 204 D C 2.043 178.318 176.300 -0.043 0.000 0.982 204 D CA 0.418 54.378 54.000 -0.067 0.000 0.828 204 D CB -0.430 40.318 40.800 -0.088 0.000 0.967 204 D HN 0.121 nan 8.370 nan 0.000 0.464 205 L N 1.088 122.269 121.223 -0.070 0.000 1.990 205 L HA -0.086 4.255 4.340 0.001 0.000 0.213 205 L C 2.317 179.172 176.870 -0.024 0.000 1.072 205 L CA 2.118 56.922 54.840 -0.060 0.000 0.755 205 L CB -1.182 40.822 42.059 -0.092 0.000 0.889 205 L HN 0.095 nan 8.230 nan 0.000 0.432 206 G N -1.078 107.716 108.800 -0.009 0.000 2.450 206 G HA2 -0.246 3.715 3.960 0.001 0.000 0.220 206 G HA3 -0.246 3.715 3.960 0.001 0.000 0.220 206 G C 1.654 176.610 174.900 0.094 0.000 1.130 206 G CA 1.070 46.209 45.100 0.065 0.000 0.760 206 G HN 0.436 nan 8.290 nan 0.000 0.557 207 L N 0.043 121.293 121.223 0.044 0.000 2.056 207 L HA 0.040 4.380 4.340 0.001 0.000 0.207 207 L C 2.838 179.735 176.870 0.045 0.000 1.078 207 L CA 0.524 55.388 54.840 0.039 0.000 0.749 207 L CB -0.320 41.752 42.059 0.021 0.000 0.901 207 L HN 0.192 nan 8.230 nan 0.000 0.433 208 I N -1.126 119.466 120.570 0.037 0.000 2.151 208 I HA -0.375 3.796 4.170 0.001 0.000 0.243 208 I C 2.493 178.642 176.117 0.053 0.000 1.080 208 I CA 1.523 62.837 61.300 0.023 0.000 1.339 208 I CB -0.539 37.460 38.000 -0.002 0.000 1.039 208 I HN 0.215 nan 8.210 nan 0.000 0.409 209 Y N 2.351 122.604 120.300 -0.078 0.000 2.465 209 Y HA -0.252 4.298 4.550 0.001 0.000 0.289 209 Y C 2.732 178.700 175.900 0.115 0.000 1.150 209 Y CA 1.554 59.627 58.100 -0.046 0.000 1.293 209 Y CB -0.868 37.549 38.460 -0.072 0.000 0.977 209 Y HN 0.350 nan 8.280 nan 0.000 0.556 210 T N -3.496 111.089 114.554 0.053 0.000 3.072 210 T HA 0.126 4.477 4.350 0.001 0.000 0.266 210 T C 1.613 176.397 174.700 0.141 0.000 1.127 210 T CA 0.858 62.978 62.100 0.034 0.000 1.107 210 T CB -0.229 68.655 68.868 0.027 0.000 0.910 210 T HN 0.290 nan 8.240 nan 0.000 0.513 211 A N 0.357 123.224 122.820 0.079 0.000 2.340 211 A HA 0.528 4.849 4.320 0.001 0.000 0.213 211 A C 0.577 177.970 177.584 -0.317 0.000 1.299 211 A CA -0.125 51.929 52.037 0.029 0.000 0.994 211 A CB 0.649 19.648 19.000 -0.003 0.000 1.132 211 A HN 0.502 nan 8.150 nan 0.000 0.519 212 K N -1.362 118.631 120.400 -0.679 0.000 2.685 212 K HA 0.164 4.484 4.320 0.001 0.000 0.290 212 K C -1.933 174.249 176.600 -0.695 0.000 1.018 212 K CA -0.626 54.953 56.287 -1.180 0.000 0.860 212 K CB 0.389 32.604 32.500 -0.476 0.000 1.498 212 K HN -0.003 nan 8.250 nan 0.000 0.390 213 Y N 2.807 122.772 120.300 -0.559 0.000 2.605 213 Y HA 0.168 4.718 4.550 0.001 0.000 0.336 213 Y C -1.991 173.885 175.900 -0.040 0.000 1.111 213 Y CA -0.722 57.375 58.100 -0.004 0.000 1.422 213 Y CB 0.603 39.116 38.460 0.088 0.000 1.193 213 Y HN 0.371 nan 8.280 nan 0.000 0.526 214 P HA -0.024 nan 4.420 nan 0.000 0.266 214 P C -1.188 176.192 177.300 0.133 0.000 1.195 214 P CA 0.237 63.313 63.100 -0.040 0.000 0.768 214 P CB 0.558 32.169 31.700 -0.148 0.000 0.838 215 N N -0.582 118.173 118.700 0.093 0.000 3.002 215 N HA 0.241 4.981 4.740 0.001 0.000 0.331 215 N C 1.026 176.574 175.510 0.062 0.000 1.384 215 N CA -0.475 52.640 53.050 0.108 0.000 0.780 215 N CB -0.903 37.628 38.487 0.075 0.000 1.492 215 N HN 0.318 nan 8.380 nan 0.000 0.608 216 T N -2.655 111.930 114.554 0.051 0.000 2.699 216 T HA -0.246 4.105 4.350 0.001 0.000 0.268 216 T C 1.684 176.399 174.700 0.024 0.000 1.036 216 T CA 2.315 64.436 62.100 0.035 0.000 1.147 216 T CB -1.137 67.748 68.868 0.027 0.000 0.862 216 T HN 0.621 nan 8.240 nan 0.000 0.446 217 S N 1.655 117.367 115.700 0.020 0.000 2.387 217 S HA -0.097 4.374 4.470 0.001 0.000 0.226 217 S C 1.597 176.205 174.600 0.013 0.000 1.026 217 S CA 1.179 59.387 58.200 0.014 0.000 0.972 217 S CB -0.744 62.462 63.200 0.010 0.000 0.814 217 S HN 0.605 nan 8.310 nan 0.000 0.477 218 D N 1.684 122.092 120.400 0.013 0.000 2.092 218 D HA -0.058 4.582 4.640 0.001 0.000 0.193 218 D C 1.866 178.173 176.300 0.012 0.000 0.994 218 D CA 1.173 55.179 54.000 0.009 0.000 0.828 218 D CB -0.375 40.427 40.800 0.003 0.000 0.963 218 D HN 0.246 nan 8.370 nan 0.000 0.450 219 L N 0.777 122.008 121.223 0.013 0.000 2.012 219 L HA -0.173 4.168 4.340 0.001 0.000 0.210 219 L C 1.612 178.493 176.870 0.018 0.000 1.073 219 L CA 1.857 56.705 54.840 0.013 0.000 0.748 219 L CB -0.592 41.476 42.059 0.015 0.000 0.891 219 L HN -0.041 nan 8.230 nan 0.000 0.431 220 D N -1.161 119.248 120.400 0.015 0.000 2.117 220 D HA -0.248 4.392 4.640 0.001 0.000 0.197 220 D C 2.400 178.706 176.300 0.011 0.000 0.987 220 D CA 1.255 55.262 54.000 0.012 0.000 0.829 220 D CB -0.045 40.761 40.800 0.010 0.000 0.961 220 D HN 0.262 nan 8.370 nan 0.000 0.460 221 R N -0.111 120.396 120.500 0.012 0.000 2.081 221 R HA -0.065 4.275 4.340 0.001 0.000 0.235 221 R C 2.266 178.578 176.300 0.021 0.000 1.131 221 R CA 0.920 57.027 56.100 0.011 0.000 0.960 221 R CB -0.306 30.000 30.300 0.011 0.000 0.856 221 R HN 0.256 nan 8.270 nan 0.000 0.436 222 L N 0.158 121.406 121.223 0.041 0.000 2.201 222 L HA -0.110 4.231 4.340 0.001 0.000 0.212 222 L C 2.147 179.073 176.870 0.094 0.000 1.105 222 L CA 1.315 56.210 54.840 0.092 0.000 0.775 222 L CB -0.291 41.832 42.059 0.107 0.000 0.913 222 L HN 0.297 nan 8.230 nan 0.000 0.440 223 T N -1.392 113.190 114.554 0.047 0.000 2.915 223 T HA -0.229 4.122 4.350 0.001 0.000 0.269 223 T C 1.810 176.510 174.700 -0.000 0.000 1.071 223 T CA 0.939 63.058 62.100 0.031 0.000 1.132 223 T CB -0.035 68.840 68.868 0.012 0.000 0.878 223 T HN 0.219 nan 8.240 nan 0.000 0.479 224 Q N 1.150 120.942 119.800 -0.013 0.000 2.181 224 Q HA -0.083 4.258 4.340 0.001 0.000 0.205 224 Q C 2.197 178.150 176.000 -0.078 0.000 0.980 224 Q CA 1.651 57.433 55.803 -0.036 0.000 0.862 224 Q CB -0.009 28.712 28.738 -0.028 0.000 0.905 224 Q HN 0.642 nan 8.270 nan 0.000 0.429 225 S N -2.051 113.573 115.700 -0.127 0.000 2.578 225 S HA 0.144 4.614 4.470 0.001 0.000 0.228 225 S C -0.105 174.150 174.600 -0.576 0.000 1.022 225 S CA -0.580 57.441 58.200 -0.298 0.000 0.967 225 S CB 0.349 63.354 63.200 -0.324 0.000 0.914 225 S HN 0.238 nan 8.310 nan 0.000 0.515 226 H N 1.503 120.560 119.070 -0.022 0.000 2.854 226 H HA 0.330 4.886 4.556 0.001 0.000 0.275 226 H C -2.656 172.651 175.328 -0.034 0.000 1.198 226 H CA -1.504 54.528 56.048 -0.027 0.000 1.489 226 H CB 1.569 31.316 29.762 -0.026 0.000 1.519 226 H HN 0.131 nan 8.280 nan 0.000 0.503 227 P HA -0.105 nan 4.420 nan 0.000 0.226 227 P C 1.730 179.024 177.300 -0.010 0.000 1.153 227 P CA 0.325 63.424 63.100 -0.001 0.000 0.777 227 P CB 0.376 32.062 31.700 -0.022 0.000 0.794 228 I N -0.562 120.007 120.570 -0.002 0.000 2.315 228 I HA -0.220 3.951 4.170 0.001 0.000 0.251 228 I C 1.698 177.777 176.117 -0.065 0.000 1.125 228 I CA 1.568 62.840 61.300 -0.047 0.000 1.392 228 I CB -0.693 37.283 38.000 -0.040 0.000 1.065 228 I HN -0.143 nan 8.210 nan 0.000 0.424 229 L N 1.215 122.427 121.223 -0.018 0.000 2.376 229 L HA -0.127 4.214 4.340 0.001 0.000 0.219 229 L C 1.892 178.743 176.870 -0.032 0.000 1.133 229 L CA 0.950 55.776 54.840 -0.023 0.000 0.816 229 L CB -1.134 40.932 42.059 0.012 0.000 0.933 229 L HN 0.490 nan 8.230 nan 0.000 0.449 230 N N 0.248 118.926 118.700 -0.037 0.000 2.588 230 N HA -0.202 4.539 4.740 0.001 0.000 0.190 230 N C 1.572 177.038 175.510 -0.074 0.000 1.094 230 N CA 0.930 53.954 53.050 -0.043 0.000 0.921 230 N CB -0.165 38.301 38.487 -0.034 0.000 0.959 230 N HN 0.501 nan 8.380 nan 0.000 0.448 231 M N 0.670 120.189 119.600 -0.136 0.000 2.394 231 M HA 0.085 4.565 4.480 0.001 0.000 0.264 231 M C 0.486 176.716 176.300 -0.117 0.000 1.073 231 M CA 0.742 55.897 55.300 -0.241 0.000 1.111 231 M CB -0.117 32.172 32.600 -0.519 0.000 1.401 231 M HN 0.043 nan 8.290 nan 0.000 0.448 232 I N 1.864 122.418 120.570 -0.027 0.000 2.337 232 I HA 0.020 4.191 4.170 0.001 0.000 0.291 232 I C -0.029 176.129 176.117 0.067 0.000 1.046 232 I CA -0.719 60.622 61.300 0.067 0.000 1.324 232 I CB 0.419 38.453 38.000 0.057 0.000 1.409 232 I HN 0.174 nan 8.210 nan 0.000 0.494 238 S N -0.055 115.658 115.700 0.023 0.000 2.634 238 S HA 0.412 4.882 4.470 0.001 0.000 0.221 238 S C 0.143 174.752 174.600 0.015 0.000 0.952 238 S CA -0.466 57.753 58.200 0.030 0.000 0.930 238 S CB -0.989 62.234 63.200 0.038 0.000 0.780 238 S HN 0.583 nan 8.310 nan 0.000 0.498 239 L N 2.057 123.283 121.223 0.005 0.000 2.309 239 L HA 0.472 4.812 4.340 0.001 0.000 0.282 239 L C 0.541 177.403 176.870 -0.013 0.000 1.036 239 L CA -0.726 54.105 54.840 -0.015 0.000 0.806 239 L CB 0.711 42.758 42.059 -0.019 0.000 1.220 239 L HN 0.222 nan 8.230 nan 0.000 0.429 240 N N 2.476 121.149 118.700 -0.045 0.000 2.727 240 N HA -0.214 4.526 4.740 0.001 0.000 0.249 240 N C -0.973 174.558 175.510 0.034 0.000 1.048 240 N CA 1.120 54.148 53.050 -0.037 0.000 0.714 240 N CB -0.844 37.629 38.487 -0.024 0.000 0.959 240 N HN 0.623 nan 8.380 nan 0.000 0.544 241 I N -4.233 116.379 120.570 0.070 0.000 3.206 241 I HA 0.785 4.955 4.170 0.001 0.000 0.313 241 I C 0.377 176.667 176.117 0.288 0.000 1.103 241 I CA -0.736 60.652 61.300 0.148 0.000 0.985 241 I CB 2.111 40.165 38.000 0.091 0.000 1.240 241 I HN 0.162 nan 8.210 nan 0.000 0.464 242 S N 0.382 116.239 115.700 0.262 0.000 2.806 242 S HA 0.593 5.063 4.470 0.001 0.000 0.315 242 S C 0.857 175.455 174.600 -0.004 0.000 1.127 242 S CA -0.161 58.186 58.200 0.244 0.000 0.918 242 S CB 1.006 64.384 63.200 0.296 0.000 1.240 242 S HN 1.025 nan 8.310 nan 0.000 0.552 243 G N -0.561 108.112 108.800 -0.212 0.000 2.509 243 G HA2 -0.032 3.928 3.960 0.001 0.000 0.218 243 G HA3 -0.032 3.928 3.960 0.001 0.000 0.218 243 G C 0.564 175.118 174.900 -0.577 0.000 1.124 243 G CA 0.422 45.277 45.100 -0.408 0.000 0.776 243 G HN 0.726 nan 8.290 nan 0.000 0.547 244 Y N 0.519 120.745 120.300 -0.122 0.000 2.578 244 Y HA 0.169 4.720 4.550 0.001 0.000 0.297 244 Y C 0.831 176.490 175.900 -0.401 0.000 1.176 244 Y CA -0.586 57.383 58.100 -0.218 0.000 1.315 244 Y CB -0.455 37.928 38.460 -0.128 0.000 1.031 244 Y HN 0.099 nan 8.280 nan 0.000 0.524 245 N N -0.146 118.420 118.700 -0.224 0.000 2.498 245 N HA 0.222 4.962 4.740 0.001 0.000 0.287 245 N C -1.211 174.116 175.510 -0.305 0.000 1.097 245 N CA -0.511 52.402 53.050 -0.229 0.000 0.973 245 N CB 0.427 38.904 38.487 -0.017 0.000 1.153 245 N HN -0.083 nan 8.380 nan 0.000 0.472 246 F N 0.934 120.924 119.950 0.067 0.000 2.660 246 F HA 0.201 4.728 4.527 0.001 0.000 0.342 246 F C 0.838 176.661 175.800 0.038 0.000 1.195 246 F CA -0.803 57.224 58.000 0.046 0.000 1.300 246 F CB -0.825 38.200 39.000 0.041 0.000 1.616 246 F HN 0.307 nan 8.300 nan 0.000 0.592 247 S N -0.102 115.679 115.700 0.134 0.000 2.614 247 S HA 0.187 4.658 4.470 0.001 0.000 0.265 247 S C 1.165 175.826 174.600 0.102 0.000 1.303 247 S CA -0.834 57.431 58.200 0.108 0.000 1.000 247 S CB 1.329 64.576 63.200 0.078 0.000 0.935 247 S HN 0.415 nan 8.310 nan 0.000 0.551 248 L N 2.271 123.550 121.223 0.093 0.000 2.046 248 L HA 0.116 4.456 4.340 0.001 0.000 0.208 248 L C 2.342 179.248 176.870 0.060 0.000 1.077 248 L CA 2.381 57.267 54.840 0.078 0.000 0.747 248 L CB -1.711 40.416 42.059 0.113 0.000 0.896 248 L HN 0.992 nan 8.230 nan 0.000 0.432 249 G N -0.916 107.949 108.800 0.107 0.000 2.491 249 G HA2 -0.324 3.637 3.960 0.001 0.000 0.218 249 G HA3 -0.324 3.637 3.960 0.001 0.000 0.218 249 G C 1.608 176.529 174.900 0.035 0.000 1.180 249 G CA 1.081 46.244 45.100 0.105 0.000 0.774 249 G HN 0.646 nan 8.290 nan 0.000 0.562 250 A N 1.004 123.849 122.820 0.041 0.000 1.933 250 A HA 0.290 4.610 4.320 0.001 0.000 0.218 250 A C 2.822 180.411 177.584 0.009 0.000 1.175 250 A CA 2.272 54.324 52.037 0.025 0.000 0.628 250 A CB -0.760 18.251 19.000 0.019 0.000 0.814 250 A HN 0.846 nan 8.150 nan 0.000 0.444 251 A N -0.545 122.284 122.820 0.014 0.000 1.902 251 A HA 0.004 4.324 4.320 0.001 0.000 0.217 251 A C 2.233 179.762 177.584 -0.091 0.000 1.181 251 A CA 1.755 53.785 52.037 -0.010 0.000 0.623 251 A CB -0.944 18.061 19.000 0.009 0.000 0.818 251 A HN 0.370 nan 8.150 nan 0.000 0.443 252 V N 0.506 120.317 119.914 -0.173 0.000 2.287 252 V HA -0.310 3.811 4.120 0.001 0.000 0.248 252 V C 2.577 178.478 176.094 -0.321 0.000 1.053 252 V CA 2.483 64.553 62.300 -0.382 0.000 1.027 252 V CB -0.697 30.716 31.823 -0.683 0.000 0.646 252 V HN 0.752 nan 8.190 nan 0.000 0.447 253 K N 0.375 120.670 120.400 -0.175 0.000 2.074 253 K HA -0.232 4.088 4.320 0.001 0.000 0.209 253 K C 2.127 178.712 176.600 -0.024 0.000 1.048 253 K CA 1.865 58.119 56.287 -0.056 0.000 0.926 253 K CB -0.368 32.146 32.500 0.023 0.000 0.713 253 K HN 0.422 nan 8.250 nan 0.000 0.444 254 A N 0.652 123.455 122.820 -0.029 0.000 1.898 254 A HA -0.031 4.290 4.320 0.001 0.000 0.216 254 A C 2.410 179.984 177.584 -0.017 0.000 1.181 254 A CA 1.744 53.773 52.037 -0.013 0.000 0.620 254 A CB -1.175 17.823 19.000 -0.004 0.000 0.819 254 A HN 0.567 nan 8.150 nan 0.000 0.442 255 G N -0.626 108.151 108.800 -0.038 0.000 2.422 255 G HA2 0.060 4.021 3.960 0.001 0.000 0.218 255 G HA3 0.060 4.021 3.960 0.001 0.000 0.218 255 G C 1.646 176.556 174.900 0.016 0.000 1.140 255 G CA 1.235 46.318 45.100 -0.029 0.000 0.775 255 G HN 0.778 nan 8.290 nan 0.000 0.545 256 A N -0.106 122.741 122.820 0.044 0.000 1.972 256 A HA -0.064 4.257 4.320 0.001 0.000 0.219 256 A C 2.370 179.993 177.584 0.064 0.000 1.169 256 A CA 1.690 53.800 52.037 0.121 0.000 0.635 256 A CB -0.713 18.412 19.000 0.208 0.000 0.810 256 A HN 0.432 nan 8.150 nan 0.000 0.446 257 C N -0.823 118.498 119.300 0.035 0.000 2.594 257 C HA 0.140 4.600 4.460 0.001 0.000 0.265 257 C C 2.238 177.236 174.990 0.013 0.000 1.351 257 C CA 0.156 59.187 59.018 0.023 0.000 1.744 257 C CB -0.875 26.871 27.740 0.009 0.000 1.890 257 C HN 0.531 nan 8.230 nan 0.000 0.551 258 M N 0.788 120.393 119.600 0.009 0.000 2.686 258 M HA 0.165 4.645 4.480 0.001 0.000 0.246 258 M C 0.723 177.027 176.300 0.008 0.000 1.096 258 M CA 0.790 56.091 55.300 0.002 0.000 1.076 258 M CB -1.139 31.454 32.600 -0.010 0.000 1.504 258 M HN 0.340 nan 8.290 nan 0.000 0.524 264 M N 1.586 121.165 119.600 -0.035 0.000 2.219 264 M HA 0.179 4.660 4.480 0.001 0.000 0.353 264 M C 1.631 177.889 176.300 -0.070 0.000 1.304 264 M CA 0.125 55.393 55.300 -0.054 0.000 1.115 264 M CB 0.308 32.906 32.600 -0.004 0.000 1.664 264 M HN 0.171 nan 8.290 nan 0.000 0.459 265 L N 1.783 122.917 121.223 -0.148 0.000 2.141 265 L HA -0.195 4.145 4.340 0.001 0.000 0.209 265 L C 1.638 178.260 176.870 -0.414 0.000 1.094 265 L CA 1.079 55.773 54.840 -0.242 0.000 0.763 265 L CB -0.287 41.567 42.059 -0.341 0.000 0.908 265 L HN 0.657 nan 8.230 nan 0.000 0.437 266 E N -0.437 119.507 120.200 -0.426 0.000 2.333 266 E HA -0.192 4.158 4.350 0.001 0.000 0.200 266 E C 1.789 178.413 176.600 0.040 0.000 1.010 266 E CA 1.605 57.843 56.400 -0.269 0.000 0.841 266 E CB -0.250 29.402 29.700 -0.079 0.000 0.757 266 E HN 0.517 nan 8.360 nan 0.000 0.508 267 T N -2.341 112.251 114.554 0.063 0.000 3.105 267 T HA 0.255 4.605 4.350 0.001 0.000 0.253 267 T C 0.678 175.528 174.700 0.250 0.000 1.047 267 T CA -0.357 61.843 62.100 0.168 0.000 0.944 267 T CB -0.136 68.801 68.868 0.116 0.000 1.016 267 T HN -0.060 nan 8.240 nan 0.000 0.544 268 I N 2.072 122.779 120.570 0.228 0.000 2.648 268 I HA 0.229 4.399 4.170 0.001 0.000 0.284 268 I C 0.409 176.635 176.117 0.182 0.000 1.153 268 I CA -0.154 61.273 61.300 0.212 0.000 1.426 268 I CB 0.774 38.903 38.000 0.215 0.000 1.381 268 I HN 0.127 nan 8.210 nan 0.000 0.571 269 K N 5.613 126.028 120.400 0.025 0.000 2.259 269 K HA 0.603 4.923 4.320 0.001 0.000 0.252 269 K C -1.498 174.979 176.600 -0.205 0.000 0.936 269 K CA -0.586 55.516 56.287 -0.308 0.000 0.810 269 K CB 2.318 34.459 32.500 -0.598 0.000 1.143 269 K HN 0.387 nan 8.250 nan 0.000 0.427 270 V N 2.858 122.611 119.914 -0.268 0.000 2.628 270 V HA 0.622 4.743 4.120 0.001 0.000 0.306 270 V C -0.964 175.000 176.094 -0.216 0.000 1.045 270 V CA -0.162 62.016 62.300 -0.202 0.000 0.905 270 V CB 1.837 33.559 31.823 -0.167 0.000 0.997 270 V HN 0.989 nan 8.190 nan 0.000 0.436 271 S N 5.103 120.710 115.700 -0.154 0.000 2.632 271 S HA 0.685 5.156 4.470 0.001 0.000 0.289 271 S C -2.440 172.103 174.600 -0.095 0.000 1.115 271 S CA -1.373 56.752 58.200 -0.125 0.000 0.889 271 S CB 1.943 65.086 63.200 -0.096 0.000 1.116 271 S HN 0.485 nan 8.310 nan 0.000 0.486 272 P HA -0.073 nan 4.420 nan 0.000 0.219 272 P C 1.268 178.539 177.300 -0.049 0.000 1.146 272 P CA 1.153 64.215 63.100 -0.062 0.000 0.808 272 P CB 0.065 31.735 31.700 -0.050 0.000 0.779 273 Q N -1.033 118.744 119.800 -0.038 0.000 2.123 273 Q HA -0.070 4.271 4.340 0.001 0.000 0.199 273 Q C 2.044 178.038 176.000 -0.010 0.000 0.966 273 Q CA 2.082 57.874 55.803 -0.018 0.000 0.845 273 Q CB -1.576 27.159 28.738 -0.006 0.000 0.907 273 Q HN 0.393 nan 8.270 nan 0.000 0.439 274 T N -2.700 111.839 114.554 -0.024 0.000 3.057 274 T HA 0.020 4.370 4.350 0.001 0.000 0.254 274 T C 1.751 176.358 174.700 -0.156 0.000 1.094 274 T CA 0.538 62.619 62.100 -0.032 0.000 1.088 274 T CB -0.018 68.865 68.868 0.024 0.000 0.934 274 T HN -0.023 nan 8.240 nan 0.000 0.497 275 M N 3.077 122.599 119.600 -0.129 0.000 2.110 275 M HA -0.160 4.320 4.480 0.001 0.000 0.257 275 M C 1.204 177.429 176.300 -0.125 0.000 1.071 275 M CA 1.914 57.132 55.300 -0.137 0.000 1.096 275 M CB -1.121 31.419 32.600 -0.099 0.000 1.300 275 M HN 0.135 nan 8.290 nan 0.000 0.411 276 D N -0.504 119.847 120.400 -0.082 0.000 2.097 276 D HA -0.042 4.598 4.640 0.001 0.000 0.195 276 D C 2.023 178.288 176.300 -0.058 0.000 0.989 276 D CA 1.792 55.758 54.000 -0.057 0.000 0.827 276 D CB -0.932 39.849 40.800 -0.032 0.000 0.966 276 D HN 0.605 nan 8.370 nan 0.000 0.456 277 G N 0.369 109.137 108.800 -0.053 0.000 2.408 277 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 277 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 277 G C 1.747 176.604 174.900 -0.072 0.000 1.150 277 G CA 0.285 45.379 45.100 -0.010 0.000 0.776 277 G HN 0.250 nan 8.290 nan 0.000 0.542 278 I N 0.312 120.719 120.570 -0.272 0.000 2.142 278 I HA -0.130 4.041 4.170 0.001 0.000 0.240 278 I C 2.726 178.765 176.117 -0.130 0.000 1.078 278 I CA 0.656 61.749 61.300 -0.344 0.000 1.343 278 I CB -0.240 37.444 38.000 -0.527 0.000 1.046 278 I HN 0.117 nan 8.210 nan 0.000 0.405 279 L N 0.560 121.721 121.223 -0.103 0.000 2.043 279 L HA -0.282 4.059 4.340 0.001 0.000 0.212 279 L C 2.619 179.483 176.870 -0.010 0.000 1.075 279 L CA 1.481 56.297 54.840 -0.039 0.000 0.752 279 L CB -0.606 41.430 42.059 -0.040 0.000 0.891 279 L HN 0.213 nan 8.230 nan 0.000 0.432 280 K N -0.092 120.298 120.400 -0.017 0.000 2.057 280 K HA -0.109 4.211 4.320 0.001 0.000 0.207 280 K C 2.170 178.773 176.600 0.004 0.000 1.049 280 K CA 1.654 57.940 56.287 -0.002 0.000 0.931 280 K CB -0.202 32.299 32.500 0.003 0.000 0.714 280 K HN 0.058 nan 8.250 nan 0.000 0.440 281 S N 0.326 116.033 115.700 0.013 0.000 2.355 281 S HA -0.042 4.428 4.470 0.001 0.000 0.222 281 S C 1.846 176.453 174.600 0.012 0.000 1.031 281 S CA 1.407 59.625 58.200 0.030 0.000 0.993 281 S CB -0.326 62.921 63.200 0.079 0.000 0.859 281 S HN 0.289 nan 8.310 nan 0.000 0.453 282 I N 1.524 122.106 120.570 0.020 0.000 2.194 282 I HA -0.231 3.939 4.170 0.001 0.000 0.246 282 I C 2.048 178.158 176.117 -0.012 0.000 1.093 282 I CA 1.110 62.432 61.300 0.036 0.000 1.355 282 I CB -0.438 37.626 38.000 0.105 0.000 1.046 282 I HN 0.238 nan 8.210 nan 0.000 0.413 283 L N 0.497 121.717 121.223 -0.004 0.000 2.042 283 L HA -0.260 4.080 4.340 0.001 0.000 0.210 283 L C 2.636 179.456 176.870 -0.082 0.000 1.076 283 L CA 1.525 56.340 54.840 -0.042 0.000 0.749 283 L CB -0.582 41.469 42.059 -0.013 0.000 0.893 283 L HN 0.226 nan 8.230 nan 0.000 0.432 284 K N 0.044 120.410 120.400 -0.057 0.000 2.032 284 K HA -0.180 4.140 4.320 0.001 0.000 0.209 284 K C 1.959 178.500 176.600 -0.098 0.000 1.048 284 K CA 1.705 57.955 56.287 -0.062 0.000 0.927 284 K CB -0.045 32.435 32.500 -0.032 0.000 0.712 284 K HN 0.078 nan 8.250 nan 0.000 0.441 285 V N 1.762 121.609 119.914 -0.112 0.000 2.295 285 V HA -0.248 3.872 4.120 0.001 0.000 0.246 285 V C 2.468 178.390 176.094 -0.286 0.000 1.049 285 V CA 2.061 64.263 62.300 -0.164 0.000 1.024 285 V CB -0.592 31.148 31.823 -0.139 0.000 0.648 285 V HN 0.424 nan 8.190 nan 0.000 0.447 286 K N 0.703 120.890 120.400 -0.356 0.000 2.063 286 K HA -0.297 4.024 4.320 0.001 0.000 0.208 286 K C 2.268 178.657 176.600 -0.353 0.000 1.048 286 K CA 2.248 58.216 56.287 -0.532 0.000 0.928 286 K CB -0.141 31.978 32.500 -0.636 0.000 0.713 286 K HN 0.469 nan 8.250 nan 0.000 0.442 287 K N 0.192 120.458 120.400 -0.223 0.000 2.002 287 K HA -0.106 4.214 4.320 0.001 0.000 0.209 287 K C 1.948 178.471 176.600 -0.130 0.000 1.048 287 K CA 1.446 57.646 56.287 -0.145 0.000 0.930 287 K CB -0.290 32.152 32.500 -0.097 0.000 0.714 287 K HN 0.186 nan 8.250 nan 0.000 0.438 288 A N 0.628 123.371 122.820 -0.128 0.000 1.969 288 A HA -0.057 4.264 4.320 0.001 0.000 0.218 288 A C 2.063 179.581 177.584 -0.110 0.000 1.169 288 A CA 1.250 53.228 52.037 -0.098 0.000 0.635 288 A CB -0.386 18.565 19.000 -0.082 0.000 0.810 288 A HN 0.394 nan 8.150 nan 0.000 0.445 289 L N -1.880 119.229 121.223 -0.189 0.000 2.513 289 L HA 0.227 4.567 4.340 0.001 0.000 0.222 289 L C 1.455 178.213 176.870 -0.186 0.000 1.096 289 L CA 0.590 55.307 54.840 -0.205 0.000 0.857 289 L CB 0.143 41.977 42.059 -0.375 0.000 1.026 289 L HN 0.568 nan 8.230 nan 0.000 0.469 290 G N 1.128 109.801 108.800 -0.212 0.000 2.256 290 G HA2 -0.287 3.674 3.960 0.001 0.000 0.272 290 G HA3 -0.287 3.674 3.960 0.001 0.000 0.272 290 G C 0.222 175.005 174.900 -0.196 0.000 1.076 290 G CA -0.040 44.993 45.100 -0.111 0.000 0.882 290 G HN 0.199 nan 8.290 nan 0.000 0.497 291 M N -0.780 118.401 119.600 -0.698 0.000 2.245 291 M HA 0.583 5.063 4.480 0.001 0.000 0.330 291 M C 0.593 176.558 176.300 -0.557 0.000 1.098 291 M CA 0.362 54.874 55.300 -1.314 0.000 1.172 291 M CB 0.310 31.845 32.600 -1.775 0.000 1.467 291 M HN 0.537 nan 8.290 nan 0.000 0.454 292 F N -0.279 119.591 119.950 -0.134 0.000 2.645 292 F HA 0.652 5.180 4.527 0.001 0.000 0.310 292 F C -1.180 174.890 175.800 0.450 0.000 1.102 292 F CA -1.571 56.526 58.000 0.162 0.000 0.952 292 F CB 0.668 39.759 39.000 0.151 0.000 1.326 292 F HN 0.235 nan 8.300 nan 0.000 0.456 293 I N 2.271 123.201 120.570 0.599 0.000 2.471 293 I HA 0.174 4.344 4.170 0.001 0.000 0.286 293 I C 0.741 177.171 176.117 0.521 0.000 1.079 293 I CA 0.143 61.701 61.300 0.431 0.000 1.398 293 I CB 1.026 39.178 38.000 0.253 0.000 1.403 293 I HN 0.779 nan 8.210 nan 0.000 0.530 294 S N 3.623 119.600 115.700 0.462 0.000 2.608 294 S HA 0.081 4.551 4.470 0.001 0.000 0.261 294 S C 0.545 175.286 174.600 0.235 0.000 1.314 294 S CA -0.348 58.095 58.200 0.405 0.000 0.992 294 S CB 0.575 63.968 63.200 0.323 0.000 0.935 294 S HN 0.730 nan 8.310 nan 0.000 0.564 295 D N -0.470 120.043 120.400 0.187 0.000 2.501 295 D HA 0.175 4.815 4.640 0.001 0.000 0.224 295 D C -0.419 175.947 176.300 0.111 0.000 1.202 295 D CA -0.187 53.909 54.000 0.159 0.000 0.829 295 D CB 0.093 41.023 40.800 0.215 0.000 1.023 295 D HN 0.239 nan 8.370 nan 0.000 0.499 296 T N 2.216 116.836 114.554 0.109 0.000 2.753 296 T HA 0.398 4.749 4.350 0.001 0.000 0.297 296 T C -2.592 172.140 174.700 0.054 0.000 0.981 296 T CA -1.459 60.686 62.100 0.076 0.000 0.956 296 T CB 1.584 70.502 68.868 0.083 0.000 0.936 296 T HN -0.071 nan 8.240 nan 0.000 0.463 297 P HA 0.443 nan 4.420 nan 0.000 0.266 297 P C 0.664 177.972 177.300 0.012 0.000 1.195 297 P CA 0.706 63.815 63.100 0.015 0.000 0.768 297 P CB 0.613 32.315 31.700 0.004 0.000 0.838 298 G N 1.241 110.043 108.800 0.004 0.000 2.236 298 G HA2 -0.068 3.893 3.960 0.001 0.000 0.231 298 G HA3 -0.068 3.893 3.960 0.001 0.000 0.231 298 G C -1.162 173.735 174.900 -0.006 0.000 1.334 298 G CA -0.741 44.357 45.100 -0.002 0.000 1.137 298 G HN 0.437 nan 8.290 nan 0.000 0.482 299 E N 0.909 121.104 120.200 -0.008 0.000 2.415 299 E HA 0.230 4.581 4.350 0.001 0.000 0.262 299 E C 0.328 176.928 176.600 -0.000 0.000 1.038 299 E CA 0.200 56.593 56.400 -0.011 0.000 0.921 299 E CB 0.623 30.310 29.700 -0.023 0.000 0.950 299 E HN 0.381 nan 8.360 nan 0.000 0.438 300 R N 2.249 122.752 120.500 0.005 0.000 2.340 300 R HA 0.072 4.412 4.340 0.001 0.000 0.300 300 R C 0.305 176.627 176.300 0.037 0.000 1.069 300 R CA -0.524 55.592 56.100 0.027 0.000 0.984 300 R CB 0.185 30.500 30.300 0.025 0.000 1.003 300 R HN 0.531 nan 8.270 nan 0.000 0.459 301 N N 2.977 121.703 118.700 0.044 0.000 2.399 301 N HA 0.084 4.825 4.740 0.001 0.000 0.250 301 N C -2.147 173.455 175.510 0.155 0.000 1.272 301 N CA -1.398 51.664 53.050 0.021 0.000 0.928 301 N CB 0.269 38.704 38.487 -0.086 0.000 1.158 301 N HN 0.152 nan 8.380 nan 0.000 0.463 302 P HA -0.131 nan 4.420 nan 0.000 0.221 302 P C 0.542 178.076 177.300 0.390 0.000 1.145 302 P CA 0.959 64.248 63.100 0.316 0.000 0.795 302 P CB -0.122 31.780 31.700 0.337 0.000 0.775 303 Y N 1.086 121.584 120.300 0.329 0.000 2.201 303 Y HA -0.064 4.487 4.550 0.001 0.000 0.292 303 Y C 2.031 178.018 175.900 0.145 0.000 1.119 303 Y CA 1.298 59.511 58.100 0.187 0.000 1.127 303 Y CB -0.730 37.769 38.460 0.065 0.000 1.019 303 Y HN -0.087 nan 8.280 nan 0.000 0.514 304 E N 0.119 120.305 120.200 -0.024 0.000 2.086 304 E HA -0.319 4.031 4.350 0.001 0.000 0.200 304 E C 1.955 178.555 176.600 -0.001 0.000 1.012 304 E CA 1.581 57.934 56.400 -0.079 0.000 0.812 304 E CB -0.370 29.362 29.700 0.053 0.000 0.743 304 E HN 0.407 nan 8.360 nan 0.000 0.453 305 N N 1.058 119.800 118.700 0.070 0.000 2.043 305 N HA -0.153 4.587 4.740 0.001 0.000 0.193 305 N C 1.743 177.262 175.510 0.016 0.000 1.037 305 N CA 1.048 54.144 53.050 0.077 0.000 0.851 305 N CB -0.214 38.356 38.487 0.138 0.000 1.027 305 N HN 0.165 nan 8.380 nan 0.000 0.422 306 I N -0.421 120.184 120.570 0.059 0.000 2.252 306 I HA -0.198 3.972 4.170 0.001 0.000 0.245 306 I C 1.932 178.015 176.117 -0.057 0.000 1.102 306 I CA 0.709 62.015 61.300 0.011 0.000 1.385 306 I CB -0.067 38.048 38.000 0.192 0.000 1.064 306 I HN 0.161 nan 8.210 nan 0.000 0.414 307 L N 0.214 121.368 121.223 -0.115 0.000 2.042 307 L HA -0.283 4.058 4.340 0.001 0.000 0.210 307 L C 2.267 179.073 176.870 -0.106 0.000 1.076 307 L CA 1.985 56.729 54.840 -0.160 0.000 0.749 307 L CB -1.053 40.790 42.059 -0.360 0.000 0.893 307 L HN 0.318 nan 8.230 nan 0.000 0.432 308 Y N 0.375 120.606 120.300 -0.115 0.000 2.089 308 Y HA -0.308 4.243 4.550 0.001 0.000 0.282 308 Y C 2.569 178.403 175.900 -0.111 0.000 1.139 308 Y CA 2.281 60.340 58.100 -0.069 0.000 1.123 308 Y CB -0.145 38.294 38.460 -0.034 0.000 0.980 308 Y HN 0.125 nan 8.280 nan 0.000 0.493 309 K N -0.066 120.316 120.400 -0.031 0.000 2.063 309 K HA -0.194 4.127 4.320 0.001 0.000 0.208 309 K C 2.063 178.550 176.600 -0.187 0.000 1.048 309 K CA 1.978 58.182 56.287 -0.139 0.000 0.928 309 K CB -0.362 31.927 32.500 -0.352 0.000 0.713 309 K HN 0.379 nan 8.250 nan 0.000 0.442 310 I N 0.586 121.051 120.570 -0.174 0.000 2.179 310 I HA -0.350 3.820 4.170 0.001 0.000 0.242 310 I C 2.214 178.229 176.117 -0.170 0.000 1.088 310 I CA 1.041 62.255 61.300 -0.144 0.000 1.357 310 I CB -0.254 37.681 38.000 -0.108 0.000 1.051 310 I HN 0.247 nan 8.210 nan 0.000 0.409 311 C N 0.197 119.368 119.300 -0.214 0.000 2.472 311 C HA -0.020 4.441 4.460 0.001 0.000 0.278 311 C C 2.593 177.415 174.990 -0.280 0.000 1.447 311 C CA -0.121 58.764 59.018 -0.222 0.000 1.773 311 C CB -0.970 26.647 27.740 -0.205 0.000 1.793 311 C HN 0.475 nan 8.230 nan 0.000 0.544 312 L N 0.889 121.906 121.223 -0.344 0.000 2.079 312 L HA 0.013 4.354 4.340 0.001 0.000 0.210 312 L C 0.944 177.700 176.870 -0.190 0.000 1.081 312 L CA 1.881 56.535 54.840 -0.310 0.000 0.752 312 L CB -0.118 41.786 42.059 -0.259 0.000 0.896 312 L HN 0.329 nan 8.230 nan 0.000 0.433 313 S N -2.491 113.118 115.700 -0.152 0.000 2.548 313 S HA 0.518 4.988 4.470 0.001 0.000 0.278 313 S C 0.464 174.998 174.600 -0.109 0.000 1.150 313 S CA -0.342 57.791 58.200 -0.113 0.000 0.907 313 S CB 1.078 64.228 63.200 -0.082 0.000 1.108 313 S HN 0.226 nan 8.310 nan 0.000 0.459 314 G N 1.616 110.355 108.800 -0.101 0.000 3.026 314 G HA2 0.206 4.166 3.960 0.001 0.000 0.208 314 G HA3 0.206 4.166 3.960 0.001 0.000 0.208 314 G C -0.104 174.730 174.900 -0.110 0.000 1.169 314 G CA 0.151 45.190 45.100 -0.102 0.000 0.788 314 G HN 0.661 nan 8.290 nan 0.000 0.533 315 D N -0.914 119.421 120.400 -0.108 0.000 2.330 315 D HA 0.519 5.160 4.640 0.001 0.000 0.249 315 D C 0.300 176.523 176.300 -0.129 0.000 1.306 315 D CA 0.385 54.310 54.000 -0.125 0.000 0.956 315 D CB 0.534 41.283 40.800 -0.085 0.000 1.261 315 D HN 0.265 nan 8.370 nan 0.000 0.544 316 G N 1.704 110.364 108.800 -0.233 0.000 2.344 316 G HA2 0.106 4.066 3.960 0.001 0.000 0.282 316 G HA3 0.106 4.066 3.960 0.001 0.000 0.282 316 G C -1.626 173.090 174.900 -0.307 0.000 1.281 316 G CA -0.958 44.014 45.100 -0.214 0.000 0.877 316 G HN 0.126 nan 8.290 nan 0.000 0.494 317 W N 1.112 122.432 121.300 0.033 0.000 2.347 317 W HA 0.388 5.049 4.660 0.001 0.000 0.321 317 W C -2.163 174.399 176.519 0.073 0.000 0.971 317 W CA -1.375 56.010 57.345 0.067 0.000 1.508 317 W CB 1.824 31.328 29.460 0.073 0.000 1.299 317 W HN 0.338 nan 8.180 nan 0.000 0.399 318 P HA -0.201 nan 4.420 nan 0.000 0.219 318 P C 0.986 178.316 177.300 0.050 0.000 1.146 318 P CA 1.772 64.912 63.100 0.068 0.000 0.808 318 P CB 0.183 31.858 31.700 -0.042 0.000 0.779 319 Y N -1.223 119.163 120.300 0.144 0.000 2.476 319 Y HA 0.069 4.620 4.550 0.001 0.000 0.283 319 Y C 1.947 177.912 175.900 0.109 0.000 1.109 319 Y CA 0.391 58.566 58.100 0.126 0.000 1.246 319 Y CB -0.247 38.291 38.460 0.130 0.000 1.068 319 Y HN -0.070 nan 8.280 nan 0.000 0.552 320 I N -3.649 117.089 120.570 0.281 0.000 4.403 320 I HA 0.515 4.685 4.170 0.001 0.000 0.331 320 I C 0.763 176.928 176.117 0.078 0.000 1.327 320 I CA -0.709 60.686 61.300 0.159 0.000 1.175 320 I CB -0.357 37.718 38.000 0.124 0.000 1.165 320 I HN -0.160 nan 8.210 nan 0.000 0.413 321 A N 0.816 123.720 122.820 0.140 0.000 2.287 321 A HA 0.671 4.991 4.320 0.001 0.000 0.273 321 A C 0.378 177.995 177.584 0.054 0.000 1.091 321 A CA -0.087 52.005 52.037 0.092 0.000 0.817 321 A CB 0.225 19.388 19.000 0.271 0.000 1.069 321 A HN 0.282 nan 8.150 nan 0.000 0.492 322 S N -0.709 115.004 115.700 0.022 0.000 2.498 322 S HA 0.180 4.651 4.470 0.001 0.000 0.281 322 S C 0.848 175.464 174.600 0.027 0.000 1.265 322 S CA -0.042 58.162 58.200 0.007 0.000 1.071 322 S CB -0.194 63.002 63.200 -0.007 0.000 0.894 322 S HN 0.604 nan 8.310 nan 0.000 0.491 323 R N 1.857 122.364 120.500 0.011 0.000 2.476 323 R HA 0.102 4.442 4.340 0.001 0.000 0.276 323 R C 1.911 178.205 176.300 -0.010 0.000 0.941 323 R CA 0.624 56.731 56.100 0.013 0.000 1.088 323 R CB 0.207 30.521 30.300 0.023 0.000 1.216 323 R HN 0.817 nan 8.270 nan 0.000 0.533 324 T N -2.908 111.632 114.554 -0.024 0.000 3.035 324 T HA 0.014 4.364 4.350 0.001 0.000 0.268 324 T C 1.516 176.192 174.700 -0.039 0.000 1.109 324 T CA 1.004 63.077 62.100 -0.045 0.000 1.119 324 T CB 0.107 68.937 68.868 -0.062 0.000 0.900 324 T HN -0.099 nan 8.240 nan 0.000 0.503 325 S N 0.852 116.537 115.700 -0.025 0.000 2.575 325 S HA 0.341 4.811 4.470 0.001 0.000 0.215 325 S C 0.543 175.127 174.600 -0.026 0.000 0.966 325 S CA -0.436 57.749 58.200 -0.024 0.000 0.911 325 S CB -0.155 63.036 63.200 -0.015 0.000 0.780 325 S HN 0.440 nan 8.310 nan 0.000 0.514 326 I N 3.841 124.394 120.570 -0.028 0.000 2.588 326 I HA 0.144 4.315 4.170 0.001 0.000 0.283 326 I C 1.060 177.148 176.117 -0.048 0.000 1.119 326 I CA 0.145 61.422 61.300 -0.038 0.000 1.419 326 I CB -0.115 37.860 38.000 -0.042 0.000 1.394 326 I HN 0.132 nan 8.210 nan 0.000 0.562 327 T N 1.682 116.202 114.554 -0.056 0.000 2.945 327 T HA 0.795 5.145 4.350 0.001 0.000 0.286 327 T C 0.228 174.873 174.700 -0.093 0.000 1.025 327 T CA -0.157 61.905 62.100 -0.064 0.000 1.039 327 T CB 1.846 70.682 68.868 -0.053 0.000 1.068 327 T HN 1.264 nan 8.240 nan 0.000 0.497 328 G N 1.227 109.961 108.800 -0.109 0.000 2.730 328 G HA2 0.022 3.983 3.960 0.001 0.000 0.686 328 G HA3 0.022 3.983 3.960 0.001 0.000 0.686 328 G C -0.857 173.892 174.900 -0.253 0.000 1.343 328 G CA -1.061 43.937 45.100 -0.170 0.000 0.826 328 G HN 0.827 nan 8.290 nan 0.000 0.582 329 R N 0.366 120.600 120.500 -0.444 0.000 2.758 329 R HA 0.746 5.086 4.340 0.001 0.000 0.265 329 R C 1.743 177.572 176.300 -0.784 0.000 1.016 329 R CA -0.080 55.594 56.100 -0.709 0.000 1.040 329 R CB 1.031 30.510 30.300 -1.370 0.000 1.152 329 R HN 1.165 nan 8.270 nan 0.000 0.503 330 A N 1.247 123.532 122.820 -0.892 0.000 1.917 330 A HA -0.200 4.120 4.320 0.001 0.000 0.219 330 A C 1.735 179.114 177.584 -0.342 0.000 1.182 330 A CA 2.017 53.615 52.037 -0.732 0.000 0.633 330 A CB -0.802 17.491 19.000 -1.180 0.000 0.819 330 A HN 0.886 nan 8.150 nan 0.000 0.448 331 W N -0.074 121.147 121.300 -0.131 0.000 2.611 331 W HA 0.133 4.794 4.660 0.001 0.000 0.251 331 W C 1.242 177.733 176.519 -0.046 0.000 1.265 331 W CA 0.837 58.145 57.345 -0.062 0.000 1.295 331 W CB -0.296 29.160 29.460 -0.007 0.000 1.129 331 W HN 0.403 nan 8.180 nan 0.000 0.630 332 E N 0.515 120.559 120.200 -0.260 0.000 2.216 332 E HA -0.073 4.278 4.350 0.001 0.000 0.192 332 E C 1.631 178.158 176.600 -0.122 0.000 0.973 332 E CA 0.591 56.910 56.400 -0.135 0.000 0.851 332 E CB -0.213 29.366 29.700 -0.202 0.000 0.804 332 E HN 0.174 nan 8.360 nan 0.000 0.477 333 N N 0.318 118.907 118.700 -0.184 0.000 2.457 333 N HA -0.009 4.731 4.740 0.001 0.000 0.180 333 N C -0.251 175.194 175.510 -0.110 0.000 1.050 333 N CA 0.765 53.726 53.050 -0.148 0.000 0.906 333 N CB 0.596 38.973 38.487 -0.185 0.000 0.968 333 N HN -0.062 nan 8.380 nan 0.000 0.445 334 T N 0.616 115.113 114.554 -0.095 0.000 2.890 334 T HA 0.448 4.799 4.350 0.001 0.000 0.295 334 T C -0.481 174.206 174.700 -0.021 0.000 0.993 334 T CA -0.711 61.351 62.100 -0.064 0.000 0.979 334 T CB 2.093 70.912 68.868 -0.082 0.000 0.967 334 T HN -0.061 nan 8.240 nan 0.000 0.441 335 V N 2.024 121.930 119.914 -0.013 0.000 2.864 335 V HA 0.897 5.018 4.120 0.001 0.000 0.314 335 V C -0.713 175.383 176.094 0.004 0.000 1.073 335 V CA -0.787 61.518 62.300 0.009 0.000 0.956 335 V CB 1.940 33.771 31.823 0.013 0.000 1.023 335 V HN 0.584 nan 8.190 nan 0.000 0.435 336 V N 3.880 123.802 119.914 0.013 0.000 2.439 336 V HA 0.494 4.615 4.120 0.001 0.000 0.282 336 V C -0.018 176.080 176.094 0.007 0.000 1.039 336 V CA -0.163 62.142 62.300 0.009 0.000 0.913 336 V CB 1.019 32.850 31.823 0.014 0.000 0.983 336 V HN 1.078 nan 8.190 nan 0.000 0.460 365 L N 1.524 122.726 121.223 -0.036 0.000 2.395 365 L HA 0.507 4.847 4.340 0.001 0.000 0.269 365 L C 1.611 178.469 176.870 -0.019 0.000 1.133 365 L CA -0.265 54.550 54.840 -0.042 0.000 0.812 365 L CB 1.089 43.104 42.059 -0.073 0.000 1.125 365 L HN 0.812 nan 8.230 nan 0.000 0.452 366 T N -1.418 113.130 114.554 -0.011 0.000 2.856 366 T HA 0.007 4.357 4.350 0.001 0.000 0.306 366 T C 1.091 175.816 174.700 0.042 0.000 1.062 366 T CA 0.028 62.144 62.100 0.027 0.000 1.083 366 T CB 0.170 69.055 68.868 0.028 0.000 0.984 366 T HN 0.563 nan 8.240 nan 0.000 0.542 367 Y N 1.684 121.965 120.300 -0.033 0.000 2.193 367 Y HA -0.185 4.365 4.550 0.001 0.000 0.285 367 Y C 2.572 178.450 175.900 -0.037 0.000 1.166 367 Y CA 2.125 60.206 58.100 -0.032 0.000 1.181 367 Y CB -0.578 37.867 38.460 -0.025 0.000 0.976 367 Y HN 0.720 nan 8.280 nan 0.000 0.520 368 S N 0.203 115.953 115.700 0.084 0.000 2.355 368 S HA -0.224 4.246 4.470 0.001 0.000 0.222 368 S C 1.779 176.308 174.600 -0.118 0.000 1.031 368 S CA 1.454 59.643 58.200 -0.018 0.000 0.993 368 S CB -0.374 62.844 63.200 0.030 0.000 0.859 368 S HN 0.587 nan 8.310 nan 0.000 0.453 369 Q N 0.738 120.480 119.800 -0.096 0.000 2.096 369 Q HA -0.065 4.275 4.340 0.001 0.000 0.204 369 Q C 2.191 178.107 176.000 -0.141 0.000 0.982 369 Q CA 1.141 56.877 55.803 -0.112 0.000 0.850 369 Q CB -0.436 28.250 28.738 -0.085 0.000 0.901 369 Q HN 0.461 nan 8.270 nan 0.000 0.422 370 L N -0.280 120.844 121.223 -0.165 0.000 2.042 370 L HA -0.223 4.118 4.340 0.001 0.000 0.210 370 L C 2.414 179.151 176.870 -0.223 0.000 1.076 370 L CA 0.700 55.426 54.840 -0.190 0.000 0.749 370 L CB -0.365 41.574 42.059 -0.201 0.000 0.893 370 L HN 0.379 nan 8.230 nan 0.000 0.432 371 M N -0.710 118.708 119.600 -0.302 0.000 2.086 371 M HA -0.165 4.315 4.480 0.001 0.000 0.261 371 M C 2.396 178.601 176.300 -0.159 0.000 1.067 371 M CA 1.963 57.105 55.300 -0.263 0.000 1.116 371 M CB -1.624 30.796 32.600 -0.299 0.000 1.348 371 M HN 0.201 nan 8.290 nan 0.000 0.407 372 T N 1.382 115.851 114.554 -0.142 0.000 2.746 372 T HA -0.137 4.213 4.350 0.001 0.000 0.267 372 T C 1.880 176.523 174.700 -0.094 0.000 1.039 372 T CA 1.198 63.235 62.100 -0.105 0.000 1.142 372 T CB -0.432 68.372 68.868 -0.107 0.000 0.866 372 T HN 0.230 nan 8.240 nan 0.000 0.444 373 L N 1.160 122.317 121.223 -0.111 0.000 1.989 373 L HA -0.068 4.272 4.340 0.001 0.000 0.211 373 L C 2.311 179.125 176.870 -0.093 0.000 1.071 373 L CA 1.887 56.662 54.840 -0.108 0.000 0.749 373 L CB -0.446 41.534 42.059 -0.132 0.000 0.890 373 L HN 0.065 nan 8.230 nan 0.000 0.431 374 K N -0.635 119.705 120.400 -0.099 0.000 2.113 374 K HA -0.193 4.127 4.320 0.001 0.000 0.208 374 K C 1.673 178.239 176.600 -0.057 0.000 1.047 374 K CA 1.714 57.954 56.287 -0.079 0.000 0.928 374 K CB -0.176 32.273 32.500 -0.086 0.000 0.716 374 K HN 0.437 nan 8.250 nan 0.000 0.446 375 D N -0.141 120.224 120.400 -0.059 0.000 2.183 375 D HA -0.025 4.615 4.640 0.001 0.000 0.205 375 D C 1.750 178.033 176.300 -0.028 0.000 0.962 375 D CA 0.992 54.969 54.000 -0.038 0.000 0.849 375 D CB -0.149 40.628 40.800 -0.038 0.000 0.978 375 D HN 0.160 nan 8.370 nan 0.000 0.488 376 A N 1.067 123.864 122.820 -0.038 0.000 1.972 376 A HA -0.148 4.172 4.320 0.001 0.000 0.219 376 A C 2.028 179.596 177.584 -0.026 0.000 1.169 376 A CA 1.122 53.141 52.037 -0.029 0.000 0.635 376 A CB -0.453 18.524 19.000 -0.038 0.000 0.810 376 A HN 0.100 nan 8.150 nan 0.000 0.446 377 M N -0.293 119.287 119.600 -0.034 0.000 2.549 377 M HA 0.000 4.481 4.480 0.001 0.000 0.260 377 M C 1.643 177.935 176.300 -0.013 0.000 1.076 377 M CA 0.860 56.142 55.300 -0.029 0.000 1.090 377 M CB -1.170 31.407 32.600 -0.038 0.000 1.418 377 M HN 0.406 nan 8.290 nan 0.000 0.486 378 L N -0.474 120.750 121.223 0.001 0.000 2.456 378 L HA -0.160 4.180 4.340 0.001 0.000 0.224 378 L C 2.447 179.353 176.870 0.061 0.000 1.148 378 L CA 0.657 55.515 54.840 0.031 0.000 0.825 378 L CB -0.677 41.401 42.059 0.032 0.000 0.937 378 L HN 0.407 nan 8.230 nan 0.000 0.450 379 Q N 0.755 120.577 119.800 0.036 0.000 2.364 379 Q HA -0.066 4.275 4.340 0.001 0.000 0.207 379 Q C 0.843 176.858 176.000 0.025 0.000 0.970 379 Q CA 0.343 56.177 55.803 0.051 0.000 0.888 379 Q CB 0.168 28.921 28.738 0.026 0.000 0.951 379 Q HN 0.463 nan 8.270 nan 0.000 0.469 380 L N 1.786 122.992 121.223 -0.029 0.000 2.461 380 L HA 0.040 4.381 4.340 0.001 0.000 0.272 380 L C 0.102 176.794 176.870 -0.297 0.000 1.197 380 L CA -0.280 54.493 54.840 -0.111 0.000 0.836 380 L CB 0.341 42.343 42.059 -0.094 0.000 1.105 380 L HN 0.062 nan 8.230 nan 0.000 0.477 381 D N 3.404 123.539 120.400 -0.440 0.000 2.412 381 D HA 0.222 4.862 4.640 0.001 0.000 0.224 381 D C -1.853 174.144 176.300 -0.506 0.000 1.093 381 D CA -2.217 51.235 54.000 -0.914 0.000 0.850 381 D CB 1.640 42.019 40.800 -0.703 0.000 1.046 381 D HN 0.126 nan 8.370 nan 0.000 0.507 382 P HA -0.040 nan 4.420 nan 0.000 0.225 382 P C 0.214 177.416 177.300 -0.163 0.000 1.148 382 P CA 0.913 63.890 63.100 -0.205 0.000 0.779 382 P CB 0.274 31.899 31.700 -0.125 0.000 0.780 383 N N -0.857 117.728 118.700 -0.192 0.000 2.392 383 N HA 0.120 4.861 4.740 0.001 0.000 0.177 383 N C 0.672 176.117 175.510 -0.108 0.000 1.066 383 N CA 0.000 52.984 53.050 -0.111 0.000 0.895 383 N CB -0.184 38.271 38.487 -0.054 0.000 0.988 383 N HN 0.059 nan 8.380 nan 0.000 0.457 384 A N 1.101 123.834 122.820 -0.145 0.000 2.351 384 A HA 0.192 4.513 4.320 0.001 0.000 0.257 384 A C 0.232 177.747 177.584 -0.115 0.000 1.087 384 A CA -0.481 51.485 52.037 -0.118 0.000 0.798 384 A CB 0.261 19.182 19.000 -0.131 0.000 1.033 384 A HN 0.191 nan 8.150 nan 0.000 0.488 385 K N 0.824 121.162 120.400 -0.104 0.000 2.504 385 K HA 0.105 4.426 4.320 0.001 0.000 0.278 385 K C -0.801 175.724 176.600 -0.125 0.000 1.025 385 K CA 0.987 57.200 56.287 -0.123 0.000 1.093 385 K CB -0.056 32.389 32.500 -0.092 0.000 0.873 385 K HN 0.625 nan 8.250 nan 0.000 0.483 386 T N 4.651 119.116 114.554 -0.148 0.000 2.840 386 T HA 0.240 4.591 4.350 0.001 0.000 0.287 386 T C -1.085 173.568 174.700 -0.079 0.000 0.991 386 T CA -0.586 61.466 62.100 -0.080 0.000 0.964 386 T CB 0.293 69.125 68.868 -0.061 0.000 0.954 386 T HN 0.493 nan 8.240 nan 0.000 0.438 387 W N 3.255 124.557 121.300 0.003 0.000 2.303 387 W HA 0.708 5.368 4.660 0.001 0.000 0.334 387 W C 0.214 176.771 176.519 0.064 0.000 1.197 387 W CA -0.740 56.644 57.345 0.065 0.000 1.262 387 W CB 1.055 30.598 29.460 0.138 0.000 1.153 387 W HN 0.441 nan 8.180 nan 0.000 0.596 388 M N 3.027 122.822 119.600 0.324 0.000 2.433 388 M HA 0.368 4.848 4.480 0.001 0.000 0.290 388 M C -2.040 174.385 176.300 0.209 0.000 1.173 388 M CA -0.335 55.087 55.300 0.205 0.000 0.905 388 M CB 2.177 34.845 32.600 0.113 0.000 1.692 388 M HN 0.396 nan 8.290 nan 0.000 0.462 389 D N 3.875 124.346 120.400 0.119 0.000 2.717 389 D HA 0.574 5.215 4.640 0.001 0.000 0.223 389 D C -1.813 174.499 176.300 0.019 0.000 1.240 389 D CA -0.258 53.799 54.000 0.095 0.000 0.801 389 D CB 2.503 43.340 40.800 0.063 0.000 1.556 389 D HN 0.804 nan 8.370 nan 0.000 0.462 390 I N -1.168 119.425 120.570 0.038 0.000 2.892 390 I HA 0.645 4.815 4.170 0.001 0.000 0.306 390 I C -0.947 175.207 176.117 0.061 0.000 1.078 390 I CA -0.658 60.646 61.300 0.007 0.000 1.032 390 I CB 2.573 40.579 38.000 0.009 0.000 1.229 390 I HN -0.010 nan 8.210 nan 0.000 0.435 391 E N 2.831 123.069 120.200 0.063 0.000 2.195 391 E HA 0.720 5.071 4.350 0.001 0.000 0.271 391 E C -0.059 176.624 176.600 0.138 0.000 0.923 391 E CA -0.267 56.227 56.400 0.157 0.000 0.790 391 E CB 1.812 31.650 29.700 0.230 0.000 1.155 391 E HN 1.146 nan 8.360 nan 0.000 0.402 392 G N 2.015 110.949 108.800 0.224 0.000 2.662 392 G HA2 -0.172 3.789 3.960 0.001 0.000 0.686 392 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 392 G C -0.600 174.390 174.900 0.151 0.000 1.271 392 G CA -0.968 44.252 45.100 0.201 0.000 0.816 392 G HN 0.393 nan 8.290 nan 0.000 0.608 393 R N 1.343 121.928 120.500 0.142 0.000 2.641 393 R HA 0.246 4.586 4.340 0.001 0.000 0.269 393 R C -1.378 174.976 176.300 0.090 0.000 1.074 393 R CA -0.766 55.399 56.100 0.109 0.000 1.133 393 R CB 0.663 31.024 30.300 0.102 0.000 1.029 393 R HN 0.294 nan 8.270 nan 0.000 0.488 394 P HA -0.191 nan 4.420 nan 0.000 0.219 394 P C 0.692 178.029 177.300 0.061 0.000 1.146 394 P CA 1.283 64.421 63.100 0.064 0.000 0.808 394 P CB 0.173 31.906 31.700 0.055 0.000 0.779 395 E N -1.105 119.133 120.200 0.064 0.000 2.474 395 E HA -0.020 4.330 4.350 0.001 0.000 0.194 395 E C 0.038 176.679 176.600 0.068 0.000 1.041 395 E CA 0.607 57.043 56.400 0.060 0.000 0.874 395 E CB -0.239 29.493 29.700 0.054 0.000 0.914 395 E HN 0.105 nan 8.360 nan 0.000 0.498 396 D N 1.424 121.874 120.400 0.082 0.000 3.100 396 D HA 0.212 4.852 4.640 0.001 0.000 0.350 396 D C -2.690 173.677 176.300 0.111 0.000 1.310 396 D CA -1.788 52.270 54.000 0.097 0.000 0.741 396 D CB 0.868 41.736 40.800 0.113 0.000 1.248 396 D HN -0.038 nan 8.370 nan 0.000 0.527 397 P HA 0.072 nan 4.420 nan 0.000 0.275 397 P C 0.906 178.247 177.300 0.069 0.000 1.228 397 P CA -0.314 62.829 63.100 0.073 0.000 0.786 397 P CB 1.888 33.608 31.700 0.034 0.000 0.927 398 V N -1.234 118.716 119.914 0.060 0.000 3.612 398 V HA 0.377 4.497 4.120 0.001 0.000 0.268 398 V C 0.476 176.577 176.094 0.012 0.000 1.365 398 V CA 0.506 62.847 62.300 0.067 0.000 1.044 398 V CB -0.204 31.705 31.823 0.143 0.000 0.820 398 V HN 0.509 nan 8.190 nan 0.000 0.444 399 E N 0.724 120.868 120.200 -0.093 0.000 2.304 399 E HA 0.570 4.920 4.350 0.001 0.000 0.277 399 E C -2.002 174.402 176.600 -0.328 0.000 0.898 399 E CA -0.691 55.547 56.400 -0.269 0.000 0.764 399 E CB 2.432 32.069 29.700 -0.104 0.000 1.216 399 E HN 0.236 nan 8.360 nan 0.000 0.419 400 I N 2.255 122.459 120.570 -0.611 0.000 2.545 400 I HA 0.662 4.833 4.170 0.001 0.000 0.292 400 I C -0.343 175.549 176.117 -0.375 0.000 1.040 400 I CA -0.847 60.133 61.300 -0.534 0.000 1.068 400 I CB 1.135 38.606 38.000 -0.882 0.000 1.251 400 I HN 0.579 nan 8.210 nan 0.000 0.424 401 A N 6.365 129.096 122.820 -0.149 0.000 2.435 401 A HA 0.968 5.288 4.320 0.001 0.000 0.304 401 A C -1.438 176.178 177.584 0.054 0.000 1.064 401 A CA -0.420 51.597 52.037 -0.033 0.000 0.727 401 A CB 1.835 20.767 19.000 -0.113 0.000 1.284 401 A HN 0.531 nan 8.150 nan 0.000 0.415 402 L N 1.085 122.391 121.223 0.138 0.000 2.409 402 L HA 0.704 5.045 4.340 0.001 0.000 0.262 402 L C -1.120 175.915 176.870 0.274 0.000 0.992 402 L CA -0.366 54.584 54.840 0.184 0.000 0.817 402 L CB 2.229 44.377 42.059 0.148 0.000 1.350 402 L HN 0.735 nan 8.230 nan 0.000 0.411 403 Y N 1.210 121.578 120.300 0.113 0.000 2.442 403 Y HA 0.494 5.045 4.550 0.001 0.000 0.330 403 Y C -1.613 174.358 175.900 0.119 0.000 1.100 403 Y CA -0.822 57.337 58.100 0.098 0.000 1.034 403 Y CB 1.937 40.400 38.460 0.004 0.000 1.285 403 Y HN 0.621 nan 8.280 nan 0.000 0.440 404 Q N 8.104 127.695 119.800 -0.349 0.000 2.401 404 Q HA 0.303 4.643 4.340 0.001 0.000 0.260 404 Q C -2.357 173.264 176.000 -0.631 0.000 1.034 404 Q CA -2.004 53.576 55.803 -0.371 0.000 0.737 404 Q CB 2.271 30.910 28.738 -0.165 0.000 1.227 404 Q HN 0.477 nan 8.270 nan 0.000 0.488 405 P HA -0.119 nan 4.420 nan 0.000 0.223 405 P C 1.381 178.546 177.300 -0.224 0.000 1.151 405 P CA 0.899 63.596 63.100 -0.671 0.000 0.787 405 P CB 0.459 31.960 31.700 -0.332 0.000 0.788 406 S N -0.296 115.306 115.700 -0.163 0.000 2.357 406 S HA -0.101 4.370 4.470 0.001 0.000 0.221 406 S C 1.993 176.572 174.600 -0.034 0.000 1.031 406 S CA 1.883 60.042 58.200 -0.068 0.000 0.982 406 S CB -0.726 62.443 63.200 -0.052 0.000 0.853 406 S HN 0.259 nan 8.310 nan 0.000 0.458 407 S N -0.891 114.782 115.700 -0.044 0.000 2.492 407 S HA 0.398 4.869 4.470 0.001 0.000 0.218 407 S C 1.528 176.148 174.600 0.034 0.000 1.016 407 S CA 0.861 59.065 58.200 0.006 0.000 0.916 407 S CB 0.039 63.245 63.200 0.010 0.000 0.791 407 S HN 1.232 nan 8.310 nan 0.000 0.513 408 G N 1.212 110.019 108.800 0.010 0.000 2.132 408 G HA2 -0.261 3.699 3.960 0.001 0.000 0.234 408 G HA3 -0.261 3.699 3.960 0.001 0.000 0.234 408 G C 0.257 175.284 174.900 0.211 0.000 0.989 408 G CA -0.067 45.114 45.100 0.135 0.000 0.676 408 G HN 1.389 nan 8.290 nan 0.000 0.522 409 C N 0.083 119.457 119.300 0.124 0.000 2.459 409 C HA 0.971 5.431 4.460 0.001 0.000 0.374 409 C C 0.230 175.376 174.990 0.260 0.000 1.241 409 C CA -1.002 58.094 59.018 0.129 0.000 2.352 409 C CB -0.006 27.748 27.740 0.024 0.000 2.490 409 C HN 1.334 nan 8.230 nan 0.000 0.583 410 Y N -0.128 120.240 120.300 0.113 0.000 2.588 410 Y HA 0.848 5.398 4.550 0.001 0.000 0.343 410 Y C -1.064 174.900 175.900 0.106 0.000 1.065 410 Y CA -1.840 56.335 58.100 0.125 0.000 1.038 410 Y CB 0.964 39.468 38.460 0.074 0.000 1.297 410 Y HN 0.681 nan 8.280 nan 0.000 0.467 411 I N 3.216 123.924 120.570 0.230 0.000 2.433 411 I HA 0.364 4.534 4.170 0.001 0.000 0.292 411 I C -1.025 175.308 176.117 0.360 0.000 1.001 411 I CA -0.562 60.856 61.300 0.197 0.000 1.119 411 I CB 1.729 39.845 38.000 0.193 0.000 1.289 411 I HN 0.837 nan 8.210 nan 0.000 0.438 412 H N 7.681 126.893 119.070 0.236 0.000 3.083 412 H HA 0.491 5.048 4.556 0.001 0.000 0.339 412 H C -1.837 173.552 175.328 0.102 0.000 1.020 412 H CA -0.497 55.607 56.048 0.093 0.000 1.360 412 H CB 1.895 31.771 29.762 0.191 0.000 1.811 412 H HN 0.572 nan 8.280 nan 0.000 0.493 413 F N 2.825 122.457 119.950 -0.530 0.000 2.985 413 F HA 0.714 5.242 4.527 0.001 0.000 0.322 413 F C -2.220 173.067 175.800 -0.855 0.000 1.187 413 F CA -1.010 56.623 58.000 -0.612 0.000 0.910 413 F CB 1.445 40.309 39.000 -0.227 0.000 1.411 413 F HN 0.220 nan 8.300 nan 0.000 0.492 414 F N 0.120 120.019 119.950 -0.086 0.000 2.650 414 F HA 0.794 5.321 4.527 0.001 0.000 0.320 414 F C -0.482 175.332 175.800 0.025 0.000 1.091 414 F CA -1.006 56.913 58.000 -0.135 0.000 0.962 414 F CB 2.386 41.272 39.000 -0.190 0.000 1.363 414 F HN 0.740 nan 8.300 nan 0.000 0.482 415 R N 0.737 121.358 120.500 0.202 0.000 2.643 415 R HA 0.320 4.660 4.340 0.001 0.000 0.269 415 R C -1.609 174.744 176.300 0.089 0.000 1.037 415 R CA -0.668 55.518 56.100 0.143 0.000 0.894 415 R CB 1.881 32.264 30.300 0.139 0.000 1.238 415 R HN 0.768 nan 8.270 nan 0.000 0.459 416 E N 4.461 124.695 120.200 0.056 0.000 2.384 416 E HA 0.126 4.476 4.350 0.001 0.000 0.266 416 E C -1.988 174.604 176.600 -0.012 0.000 1.012 416 E CA -1.424 54.979 56.400 0.005 0.000 0.901 416 E CB 0.833 30.544 29.700 0.020 0.000 0.967 416 E HN 0.404 nan 8.360 nan 0.000 0.435 417 P HA 0.035 nan 4.420 nan 0.000 0.274 417 P C 0.002 177.300 177.300 -0.004 0.000 1.231 417 P CA -0.163 62.925 63.100 -0.021 0.000 0.790 417 P CB 1.175 32.819 31.700 -0.093 0.000 0.951 418 T N -0.532 114.047 114.554 0.041 0.000 2.939 418 T HA -0.016 4.335 4.350 0.001 0.000 0.254 418 T C 0.350 175.080 174.700 0.049 0.000 1.041 418 T CA 1.199 63.322 62.100 0.037 0.000 1.142 418 T CB -0.377 68.517 68.868 0.044 0.000 0.874 418 T HN 0.439 nan 8.240 nan 0.000 0.452 419 D N 1.308 121.757 120.400 0.082 0.000 2.467 419 D HA 0.251 4.892 4.640 0.001 0.000 0.220 419 D C 0.684 177.072 176.300 0.146 0.000 1.103 419 D CA -0.326 53.735 54.000 0.101 0.000 0.886 419 D CB 0.780 41.645 40.800 0.108 0.000 1.025 419 D HN -0.114 nan 8.370 nan 0.000 0.514 420 L N 4.136 125.428 121.223 0.115 0.000 2.201 420 L HA 0.037 4.377 4.340 0.001 0.000 0.212 420 L C 1.893 178.881 176.870 0.197 0.000 1.105 420 L CA 1.688 56.616 54.840 0.146 0.000 0.775 420 L CB -0.349 41.760 42.059 0.083 0.000 0.913 420 L HN 0.306 nan 8.230 nan 0.000 0.440 421 K N -0.979 119.507 120.400 0.143 0.000 2.001 421 K HA -0.247 4.074 4.320 0.001 0.000 0.208 421 K C 2.194 178.876 176.600 0.136 0.000 1.048 421 K CA 1.613 57.973 56.287 0.122 0.000 0.932 421 K CB -0.098 32.455 32.500 0.088 0.000 0.715 421 K HN 0.292 nan 8.250 nan 0.000 0.437 422 Q N 0.105 119.993 119.800 0.146 0.000 2.084 422 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 422 Q C 1.773 177.875 176.000 0.171 0.000 0.978 422 Q CA 1.707 57.595 55.803 0.141 0.000 0.844 422 Q CB -0.492 28.328 28.738 0.136 0.000 0.898 422 Q HN 0.371 nan 8.270 nan 0.000 0.426 423 F N 0.752 120.765 119.950 0.106 0.000 2.154 423 F HA -0.256 4.271 4.527 0.001 0.000 0.301 423 F C 1.530 177.393 175.800 0.106 0.000 1.087 423 F CA 1.626 59.715 58.000 0.148 0.000 1.274 423 F CB -0.026 39.055 39.000 0.135 0.000 1.009 423 F HN 0.031 nan 8.300 nan 0.000 0.485 424 K N 0.106 120.580 120.400 0.124 0.000 2.057 424 K HA -0.138 4.183 4.320 0.001 0.000 0.206 424 K C 2.076 178.599 176.600 -0.128 0.000 1.050 424 K CA 1.135 57.424 56.287 0.004 0.000 0.935 424 K CB -0.823 31.721 32.500 0.073 0.000 0.715 424 K HN 0.342 nan 8.250 nan 0.000 0.439 425 Q N 1.087 120.861 119.800 -0.044 0.000 2.084 425 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 425 Q C 1.625 177.595 176.000 -0.050 0.000 0.978 425 Q CA 1.382 57.194 55.803 0.015 0.000 0.844 425 Q CB -0.362 28.452 28.738 0.127 0.000 0.898 425 Q HN 0.319 nan 8.270 nan 0.000 0.426 426 D N 0.452 120.754 120.400 -0.163 0.000 2.144 426 D HA -0.097 4.544 4.640 0.001 0.000 0.199 426 D C 1.701 177.516 176.300 -0.808 0.000 0.984 426 D CA 1.387 55.177 54.000 -0.350 0.000 0.834 426 D CB -0.179 40.483 40.800 -0.230 0.000 0.955 426 D HN 0.251 nan 8.370 nan 0.000 0.465 427 A N 0.788 123.087 122.820 -0.868 0.000 1.930 427 A HA -0.141 4.179 4.320 0.001 0.000 0.217 427 A C 2.034 179.337 177.584 -0.467 0.000 1.175 427 A CA 1.172 52.761 52.037 -0.745 0.000 0.627 427 A CB -0.138 18.562 19.000 -0.500 0.000 0.815 427 A HN -0.049 nan 8.150 nan 0.000 0.443 428 K N -1.506 118.601 120.400 -0.489 0.000 2.228 428 K HA 0.012 4.332 4.320 0.001 0.000 0.202 428 K C 0.742 176.944 176.600 -0.663 0.000 1.051 428 K CA 1.069 56.989 56.287 -0.611 0.000 0.960 428 K CB -0.234 31.756 32.500 -0.849 0.000 0.743 428 K HN 0.680 nan 8.250 nan 0.000 0.458 429 Y N -1.565 118.604 120.300 -0.219 0.000 2.426 429 Y HA 0.222 4.773 4.550 0.001 0.000 0.249 429 Y C 1.952 177.706 175.900 -0.243 0.000 1.103 429 Y CA -0.220 57.768 58.100 -0.187 0.000 1.256 429 Y CB 0.837 39.218 38.460 -0.132 0.000 1.208 429 Y HN -0.092 nan 8.280 nan 0.000 0.519 430 S N -1.302 114.275 115.700 -0.205 0.000 4.403 430 S HA 0.017 4.488 4.470 0.001 0.000 0.183 430 S C 1.291 175.776 174.600 -0.191 0.000 1.070 430 S CA 0.568 58.615 58.200 -0.255 0.000 1.145 430 S CB -0.575 62.579 63.200 -0.076 0.000 1.585 430 S HN 0.461 nan 8.310 nan 0.000 0.634 431 H N -0.105 118.967 119.070 0.004 0.000 2.562 431 H HA 0.513 5.069 4.556 0.001 0.000 0.267 431 H C 1.385 176.853 175.328 0.232 0.000 0.959 431 H CA 0.872 57.035 56.048 0.192 0.000 1.204 431 H CB -0.747 29.149 29.762 0.223 0.000 1.430 431 H HN 0.615 nan 8.280 nan 0.000 0.545 432 G N 1.141 109.962 108.800 0.035 0.000 2.296 432 G HA2 -0.324 3.636 3.960 0.001 0.000 0.282 432 G HA3 -0.324 3.636 3.960 0.001 0.000 0.282 432 G C 0.027 174.996 174.900 0.115 0.000 1.014 432 G CA 0.638 45.767 45.100 0.047 0.000 0.812 432 G HN 0.531 nan 8.290 nan 0.000 0.508 433 I N 0.376 121.092 120.570 0.244 0.000 2.395 433 I HA 0.203 4.373 4.170 0.001 0.000 0.289 433 I C 0.215 176.489 176.117 0.261 0.000 1.023 433 I CA -0.730 60.684 61.300 0.189 0.000 1.350 433 I CB 1.068 39.177 38.000 0.182 0.000 1.409 433 I HN -0.024 nan 8.210 nan 0.000 0.507 434 D N 5.685 126.168 120.400 0.139 0.000 2.325 434 D HA 0.025 4.665 4.640 0.001 0.000 0.251 434 D C 0.849 177.172 176.300 0.039 0.000 1.196 434 D CA 0.008 54.067 54.000 0.099 0.000 0.866 434 D CB 1.741 42.535 40.800 -0.011 0.000 1.101 434 D HN 0.355 nan 8.370 nan 0.000 0.476 435 V N 4.103 124.043 119.914 0.044 0.000 2.453 435 V HA -0.276 3.845 4.120 0.001 0.000 0.252 435 V C 2.233 178.018 176.094 -0.516 0.000 1.068 435 V CA 3.059 65.184 62.300 -0.292 0.000 1.070 435 V CB -0.644 30.930 31.823 -0.416 0.000 0.664 435 V HN 0.859 nan 8.190 nan 0.000 0.461 436 T N -3.434 110.748 114.554 -0.619 0.000 3.007 436 T HA -0.162 4.188 4.350 0.001 0.000 0.270 436 T C 1.474 175.761 174.700 -0.687 0.000 1.107 436 T CA 1.410 62.859 62.100 -1.084 0.000 1.118 436 T CB -0.490 68.016 68.868 -0.605 0.000 0.889 436 T HN 0.523 nan 8.240 nan 0.000 0.506 437 D N 0.831 121.019 120.400 -0.353 0.000 2.347 437 D HA 0.164 4.804 4.640 0.001 0.000 0.213 437 D C 1.785 178.002 176.300 -0.139 0.000 0.985 437 D CA 0.335 54.223 54.000 -0.186 0.000 0.879 437 D CB 0.020 40.746 40.800 -0.122 0.000 0.919 437 D HN 0.424 nan 8.370 nan 0.000 0.526 438 L N -0.158 120.959 121.223 -0.176 0.000 2.509 438 L HA 0.006 4.346 4.340 0.001 0.000 0.222 438 L C 1.720 178.682 176.870 0.153 0.000 1.123 438 L CA 0.014 54.819 54.840 -0.058 0.000 0.856 438 L CB -0.097 41.924 42.059 -0.064 0.000 0.985 438 L HN -0.081 nan 8.230 nan 0.000 0.456 439 F N 0.681 120.607 119.950 -0.040 0.000 2.269 439 F HA -0.144 4.384 4.527 0.001 0.000 0.301 439 F C 2.506 178.316 175.800 0.017 0.000 1.082 439 F CA 0.697 58.686 58.000 -0.019 0.000 1.360 439 F CB -1.182 37.807 39.000 -0.018 0.000 1.041 439 F HN 0.070 nan 8.300 nan 0.000 0.512 440 A N -0.441 122.519 122.820 0.232 0.000 2.119 440 A HA -0.010 4.310 4.320 0.001 0.000 0.216 440 A C 1.405 179.169 177.584 0.300 0.000 1.152 440 A CA 0.969 53.149 52.037 0.239 0.000 0.708 440 A CB -1.072 18.064 19.000 0.226 0.000 0.805 440 A HN 0.336 nan 8.150 nan 0.000 0.460 441 T N -2.326 112.318 114.554 0.149 0.000 2.847 441 T HA 0.455 4.805 4.350 0.001 0.000 0.279 441 T C -0.139 174.579 174.700 0.029 0.000 0.984 441 T CA -0.514 61.566 62.100 -0.033 0.000 0.988 441 T CB 0.979 69.739 68.868 -0.179 0.000 1.040 441 T HN 0.213 nan 8.240 nan 0.000 0.528 442 Q N 2.214 122.011 119.800 -0.005 0.000 2.296 442 Q HA 0.425 4.765 4.340 0.001 0.000 0.257 442 Q C -2.454 173.556 176.000 0.017 0.000 0.942 442 Q CA -2.032 53.779 55.803 0.015 0.000 0.939 442 Q CB 0.891 29.628 28.738 -0.001 0.000 1.198 442 Q HN 0.496 nan 8.270 nan 0.000 0.429 443 P HA 0.256 nan 4.420 nan 0.000 0.276 443 P C 0.228 177.523 177.300 -0.008 0.000 1.252 443 P CA 0.525 63.637 63.100 0.019 0.000 0.802 443 P CB 1.135 32.842 31.700 0.011 0.000 1.035 444 G N 0.240 109.038 108.800 -0.004 0.000 2.241 444 G HA2 -0.287 3.673 3.960 0.001 0.000 0.244 444 G HA3 -0.287 3.673 3.960 0.001 0.000 0.244 444 G C 0.950 175.799 174.900 -0.085 0.000 0.998 444 G CA 0.304 45.385 45.100 -0.032 0.000 0.621 444 G HN 0.461 nan 8.290 nan 0.000 0.519 445 L N 0.775 121.908 121.223 -0.150 0.000 2.201 445 L HA -0.020 4.320 4.340 0.001 0.000 0.212 445 L C 3.033 179.639 176.870 -0.440 0.000 1.105 445 L CA 1.890 56.477 54.840 -0.421 0.000 0.775 445 L CB -0.723 40.897 42.059 -0.731 0.000 0.913 445 L HN 0.344 nan 8.230 nan 0.000 0.440 446 T N -0.969 113.582 114.554 -0.004 0.000 2.652 446 T HA -0.202 4.149 4.350 0.001 0.000 0.267 446 T C 2.193 176.938 174.700 0.075 0.000 1.039 446 T CA 1.802 64.041 62.100 0.232 0.000 1.153 446 T CB -0.151 68.882 68.868 0.275 0.000 0.863 446 T HN 0.246 nan 8.240 nan 0.000 0.428 447 S N 1.011 116.724 115.700 0.022 0.000 2.359 447 S HA -0.137 4.333 4.470 0.001 0.000 0.222 447 S C 2.520 177.097 174.600 -0.038 0.000 1.038 447 S CA 1.317 59.516 58.200 -0.002 0.000 1.051 447 S CB -0.660 62.534 63.200 -0.010 0.000 0.944 447 S HN 0.596 nan 8.310 nan 0.000 0.433 448 A N 0.577 123.344 122.820 -0.088 0.000 1.898 448 A HA -0.023 4.297 4.320 0.001 0.000 0.216 448 A C 2.355 179.867 177.584 -0.120 0.000 1.181 448 A CA 1.479 53.451 52.037 -0.109 0.000 0.620 448 A CB -0.856 18.059 19.000 -0.141 0.000 0.819 448 A HN 0.351 nan 8.150 nan 0.000 0.442 449 V N 0.219 120.028 119.914 -0.175 0.000 2.307 449 V HA -0.246 3.874 4.120 0.001 0.000 0.245 449 V C 2.423 178.501 176.094 -0.027 0.000 1.045 449 V CA 2.082 64.299 62.300 -0.138 0.000 1.024 449 V CB -0.608 31.062 31.823 -0.255 0.000 0.651 449 V HN 0.578 nan 8.190 nan 0.000 0.449 450 I N 0.078 120.658 120.570 0.017 0.000 2.286 450 I HA -0.211 3.959 4.170 0.001 0.000 0.248 450 I C 2.146 178.268 176.117 0.008 0.000 1.115 450 I CA 1.369 62.691 61.300 0.038 0.000 1.392 450 I CB -0.498 37.540 38.000 0.062 0.000 1.065 450 I HN 0.306 nan 8.210 nan 0.000 0.418 451 D N 1.213 121.608 120.400 -0.008 0.000 2.144 451 D HA -0.130 4.510 4.640 0.001 0.000 0.199 451 D C 2.176 178.463 176.300 -0.022 0.000 0.984 451 D CA 1.492 55.483 54.000 -0.015 0.000 0.834 451 D CB -0.087 40.699 40.800 -0.023 0.000 0.955 451 D HN 0.357 nan 8.370 nan 0.000 0.465 452 A N 0.195 122.996 122.820 -0.032 0.000 2.169 452 A HA 0.085 4.406 4.320 0.001 0.000 0.212 452 A C 1.072 178.642 177.584 -0.024 0.000 1.153 452 A CA -0.109 51.907 52.037 -0.034 0.000 0.756 452 A CB -0.353 18.616 19.000 -0.052 0.000 0.813 452 A HN 0.162 nan 8.150 nan 0.000 0.471 453 L N 1.263 122.478 121.223 -0.013 0.000 2.578 453 L HA 0.062 4.402 4.340 0.001 0.000 0.279 453 L C -2.126 174.734 176.870 -0.017 0.000 1.227 453 L CA -1.303 53.531 54.840 -0.011 0.000 0.900 453 L CB -0.035 42.025 42.059 0.001 0.000 1.144 453 L HN 0.110 nan 8.230 nan 0.000 0.496 454 P HA 0.027 nan 4.420 nan 0.000 0.265 454 P C -0.425 176.862 177.300 -0.022 0.000 1.187 454 P CA -0.222 62.863 63.100 -0.025 0.000 0.766 454 P CB 0.446 32.123 31.700 -0.040 0.000 0.820 455 R N 3.167 123.657 120.500 -0.016 0.000 2.643 455 R HA 0.114 4.455 4.340 0.001 0.000 0.270 455 R C 0.559 176.848 176.300 -0.018 0.000 1.061 455 R CA 0.366 56.458 56.100 -0.014 0.000 1.107 455 R CB -0.550 29.744 30.300 -0.010 0.000 0.999 455 R HN 0.455 nan 8.270 nan 0.000 0.460 456 N N 1.786 120.474 118.700 -0.019 0.000 2.735 456 N HA -0.233 4.508 4.740 0.001 0.000 0.248 456 N C -0.713 174.778 175.510 -0.032 0.000 1.083 456 N CA 0.970 54.006 53.050 -0.022 0.000 0.703 456 N CB -0.893 37.583 38.487 -0.019 0.000 1.005 456 N HN 0.592 nan 8.380 nan 0.000 0.550 457 M N 0.172 119.751 119.600 -0.035 0.000 2.232 457 M HA 0.102 4.583 4.480 0.001 0.000 0.321 457 M C 0.615 176.883 176.300 -0.054 0.000 1.101 457 M CA 0.256 55.527 55.300 -0.048 0.000 1.181 457 M CB 0.788 33.362 32.600 -0.044 0.000 1.432 457 M HN -0.168 nan 8.290 nan 0.000 0.457 458 V N 4.631 124.502 119.914 -0.071 0.000 2.334 458 V HA 0.419 4.539 4.120 0.001 0.000 0.281 458 V C -0.065 175.962 176.094 -0.112 0.000 1.016 458 V CA -0.446 61.802 62.300 -0.086 0.000 0.832 458 V CB 0.963 32.733 31.823 -0.089 0.000 0.999 458 V HN 0.630 nan 8.190 nan 0.000 0.439 459 I N 3.853 124.357 120.570 -0.111 0.000 2.377 459 I HA 0.408 4.579 4.170 0.001 0.000 0.293 459 I C 0.436 176.425 176.117 -0.213 0.000 0.987 459 I CA -0.072 61.149 61.300 -0.132 0.000 1.185 459 I CB 2.237 40.198 38.000 -0.065 0.000 1.341 459 I HN 0.503 nan 8.210 nan 0.000 0.455 460 T N 5.045 119.377 114.554 -0.370 0.000 2.928 460 T HA 0.590 4.940 4.350 0.001 0.000 0.284 460 T C -0.383 174.027 174.700 -0.482 0.000 1.008 460 T CA -0.387 61.332 62.100 -0.635 0.000 1.057 460 T CB 1.300 69.429 68.868 -1.232 0.000 1.018 460 T HN 0.848 nan 8.240 nan 0.000 0.493 461 C N 1.114 120.195 119.300 -0.366 0.000 3.253 461 C HA 0.584 5.044 4.460 0.001 0.000 0.342 461 C C -1.409 173.693 174.990 0.186 0.000 1.306 461 C CA -1.156 57.931 59.018 0.114 0.000 1.207 461 C CB 1.254 29.056 27.740 0.104 0.000 1.479 461 C HN 0.796 nan 8.230 nan 0.000 0.469 462 Q N 0.930 120.926 119.800 0.326 0.000 2.340 462 Q HA 0.486 4.827 4.340 0.001 0.000 0.259 462 Q C 0.453 176.481 176.000 0.047 0.000 0.964 462 Q CA 0.978 56.833 55.803 0.086 0.000 0.900 462 Q CB 1.142 29.721 28.738 -0.266 0.000 1.228 462 Q HN 2.354 nan 8.270 nan 0.000 0.449 463 G N 2.751 111.558 108.800 0.011 0.000 2.883 463 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 463 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 463 G C 0.467 175.387 174.900 0.034 0.000 0.908 463 G CA 0.327 45.438 45.100 0.018 0.000 0.978 463 G HN 0.767 nan 8.290 nan 0.000 0.365 464 S N 0.228 115.937 115.700 0.015 0.000 2.607 464 S HA 0.021 4.492 4.470 0.001 0.000 0.224 464 S C 1.418 176.029 174.600 0.018 0.000 0.969 464 S CA 1.134 59.341 58.200 0.011 0.000 0.927 464 S CB 0.352 63.545 63.200 -0.012 0.000 0.772 464 S HN 0.567 nan 8.310 nan 0.000 0.533 465 D N 2.716 123.129 120.400 0.022 0.000 2.117 465 D HA -0.126 4.515 4.640 0.001 0.000 0.198 465 D C 1.611 177.929 176.300 0.031 0.000 0.982 465 D CA 1.628 55.642 54.000 0.022 0.000 0.828 465 D CB -0.119 40.694 40.800 0.022 0.000 0.967 465 D HN 0.711 nan 8.370 nan 0.000 0.464 466 D N 0.508 120.933 120.400 0.042 0.000 2.162 466 D HA -0.126 4.515 4.640 0.001 0.000 0.205 466 D C 2.217 178.546 176.300 0.048 0.000 0.964 466 D CA 0.211 54.241 54.000 0.050 0.000 0.847 466 D CB -0.541 40.297 40.800 0.064 0.000 0.988 466 D HN 0.173 nan 8.370 nan 0.000 0.480 467 I N 1.365 121.964 120.570 0.049 0.000 2.163 467 I HA -0.207 3.963 4.170 0.001 0.000 0.243 467 I C 2.750 178.886 176.117 0.031 0.000 1.085 467 I CA 0.845 62.171 61.300 0.044 0.000 1.347 467 I CB -1.227 36.800 38.000 0.046 0.000 1.044 467 I HN 0.076 nan 8.210 nan 0.000 0.408 468 R N 1.299 121.813 120.500 0.024 0.000 2.112 468 R HA -0.252 4.089 4.340 0.001 0.000 0.242 468 R C 2.297 178.610 176.300 0.021 0.000 1.137 468 R CA 2.066 58.176 56.100 0.017 0.000 0.944 468 R CB -0.069 30.238 30.300 0.012 0.000 0.857 468 R HN 0.133 nan 8.270 nan 0.000 0.435 469 K N 0.264 120.680 120.400 0.027 0.000 2.002 469 K HA -0.145 4.175 4.320 0.001 0.000 0.209 469 K C 1.881 178.500 176.600 0.033 0.000 1.048 469 K CA 1.336 57.641 56.287 0.029 0.000 0.930 469 K CB -0.580 31.940 32.500 0.033 0.000 0.714 469 K HN 0.114 nan 8.250 nan 0.000 0.438 470 L N 0.868 122.114 121.223 0.038 0.000 2.012 470 L HA -0.154 4.186 4.340 0.001 0.000 0.210 470 L C 1.716 178.609 176.870 0.039 0.000 1.073 470 L CA 1.716 56.582 54.840 0.043 0.000 0.748 470 L CB -0.503 41.585 42.059 0.048 0.000 0.891 470 L HN 0.191 nan 8.230 nan 0.000 0.431 471 L N -0.688 120.555 121.223 0.033 0.000 2.005 471 L HA -0.185 4.155 4.340 0.001 0.000 0.207 471 L C 2.602 179.485 176.870 0.022 0.000 1.072 471 L CA 1.650 56.506 54.840 0.028 0.000 0.744 471 L CB -0.944 41.127 42.059 0.021 0.000 0.895 471 L HN 0.443 nan 8.230 nan 0.000 0.433 472 E N 0.290 120.502 120.200 0.019 0.000 2.086 472 E HA -0.333 4.018 4.350 0.001 0.000 0.205 472 E C 2.217 178.829 176.600 0.019 0.000 1.027 472 E CA 2.184 58.594 56.400 0.016 0.000 0.830 472 E CB -0.109 29.600 29.700 0.016 0.000 0.751 472 E HN 0.310 nan 8.360 nan 0.000 0.456 473 S N -0.433 115.281 115.700 0.024 0.000 2.419 473 S HA -0.095 4.375 4.470 0.001 0.000 0.233 473 S C 1.603 176.218 174.600 0.025 0.000 1.016 473 S CA 0.940 59.155 58.200 0.026 0.000 0.974 473 S CB 0.026 63.245 63.200 0.032 0.000 0.786 473 S HN 0.286 nan 8.310 nan 0.000 0.492 474 Q N -0.225 119.591 119.800 0.026 0.000 2.280 474 Q HA 0.274 4.614 4.340 0.001 0.000 0.201 474 Q C 1.112 177.123 176.000 0.017 0.000 0.890 474 Q CA 0.543 56.361 55.803 0.025 0.000 0.947 474 Q CB 0.289 29.047 28.738 0.033 0.000 1.081 474 Q HN 0.595 nan 8.270 nan 0.000 0.502 475 G N 2.173 110.981 108.800 0.015 0.000 2.176 475 G HA2 -0.242 3.719 3.960 0.001 0.000 0.252 475 G HA3 -0.242 3.719 3.960 0.001 0.000 0.252 475 G C 0.061 174.966 174.900 0.007 0.000 1.024 475 G CA -0.114 44.992 45.100 0.010 0.000 0.755 475 G HN 0.109 nan 8.290 nan 0.000 0.507 476 R N 0.012 120.517 120.500 0.009 0.000 3.301 476 R HA 0.297 4.638 4.340 0.001 0.000 0.286 476 R C 1.351 177.652 176.300 0.003 0.000 1.386 476 R CA -0.246 55.857 56.100 0.006 0.000 1.607 476 R CB 0.581 30.887 30.300 0.008 0.000 1.305 476 R HN 0.527 nan 8.270 nan 0.000 0.637 477 K N 1.263 121.664 120.400 0.001 0.000 2.217 477 K HA -0.118 4.202 4.320 0.001 0.000 0.202 477 K C 1.169 177.766 176.600 -0.005 0.000 1.051 477 K CA 1.625 57.911 56.287 -0.001 0.000 0.952 477 K CB 0.349 32.849 32.500 -0.000 0.000 0.736 477 K HN 0.302 nan 8.250 nan 0.000 0.453 478 D N 0.663 121.060 120.400 -0.006 0.000 2.264 478 D HA -0.159 4.482 4.640 0.001 0.000 0.208 478 D C 0.600 176.891 176.300 -0.015 0.000 0.966 478 D CA 0.498 54.492 54.000 -0.010 0.000 0.864 478 D CB -0.242 40.552 40.800 -0.009 0.000 0.933 478 D HN 0.233 nan 8.370 nan 0.000 0.499 479 I N 1.478 122.039 120.570 -0.014 0.000 2.436 479 I HA -0.000 4.170 4.170 0.001 0.000 0.289 479 I C 0.966 177.069 176.117 -0.025 0.000 1.083 479 I CA -0.154 61.134 61.300 -0.020 0.000 1.372 479 I CB 0.675 38.665 38.000 -0.016 0.000 1.408 479 I HN -0.174 nan 8.210 nan 0.000 0.516 480 K N 7.198 127.577 120.400 -0.034 0.000 2.185 480 K HA 0.507 4.827 4.320 0.001 0.000 0.271 480 K C -0.954 175.614 176.600 -0.053 0.000 1.013 480 K CA -0.499 55.764 56.287 -0.039 0.000 0.943 480 K CB 0.903 33.378 32.500 -0.042 0.000 0.998 480 K HN 0.539 nan 8.250 nan 0.000 0.468 481 L N 5.182 126.373 121.223 -0.053 0.000 2.341 481 L HA 0.460 4.800 4.340 0.001 0.000 0.278 481 L C -0.127 176.691 176.870 -0.087 0.000 1.005 481 L CA -0.893 53.905 54.840 -0.070 0.000 0.818 481 L CB 1.650 43.680 42.059 -0.049 0.000 1.259 481 L HN 0.553 nan 8.230 nan 0.000 0.418 482 I N 2.603 123.094 120.570 -0.131 0.000 2.315 482 I HA 0.152 4.322 4.170 0.001 0.000 0.291 482 I C -0.139 175.889 176.117 -0.147 0.000 1.006 482 I CA -0.227 60.987 61.300 -0.142 0.000 1.265 482 I CB 1.392 39.280 38.000 -0.187 0.000 1.387 482 I HN 0.510 nan 8.210 nan 0.000 0.475 483 D N 5.736 126.079 120.400 -0.095 0.000 2.249 483 D HA 0.147 4.787 4.640 0.001 0.000 0.246 483 D C 0.427 176.686 176.300 -0.068 0.000 1.114 483 D CA -0.149 53.808 54.000 -0.071 0.000 0.854 483 D CB 1.727 42.503 40.800 -0.040 0.000 1.132 483 D HN 0.387 nan 8.370 nan 0.000 0.461 484 I N 3.662 124.201 120.570 -0.051 0.000 2.867 484 I HA 0.171 4.341 4.170 0.001 0.000 0.265 484 I C 0.982 177.096 176.117 -0.005 0.000 1.162 484 I CA 0.823 62.115 61.300 -0.014 0.000 1.471 484 I CB -0.278 37.778 38.000 0.093 0.000 1.123 484 I HN 0.642 nan 8.210 nan 0.000 0.440 485 A N 0.455 123.261 122.820 -0.023 0.000 2.734 485 A HA -0.193 4.128 4.320 0.001 0.000 0.296 485 A C 0.037 177.598 177.584 -0.038 0.000 1.474 485 A CA 0.506 52.523 52.037 -0.033 0.000 0.735 485 A CB -2.727 16.259 19.000 -0.023 0.000 1.062 485 A HN 0.344 nan 8.150 nan 0.000 0.463 486 L N 1.107 122.288 121.223 -0.070 0.000 2.326 486 L HA 0.517 4.857 4.340 0.001 0.000 0.278 486 L C 1.335 178.155 176.870 -0.083 0.000 1.092 486 L CA 0.135 54.929 54.840 -0.077 0.000 0.810 486 L CB 1.626 43.609 42.059 -0.126 0.000 1.153 486 L HN 0.811 nan 8.230 nan 0.000 0.439 487 S N 2.085 117.755 115.700 -0.049 0.000 2.579 487 S HA 0.117 4.587 4.470 0.001 0.000 0.275 487 S C 1.098 175.670 174.600 -0.047 0.000 1.345 487 S CA -0.682 57.494 58.200 -0.039 0.000 1.031 487 S CB 1.045 64.233 63.200 -0.020 0.000 0.892 487 S HN 0.531 nan 8.310 nan 0.000 0.529 488 K N 2.216 122.597 120.400 -0.032 0.000 2.020 488 K HA -0.103 4.217 4.320 0.001 0.000 0.212 488 K C 2.275 178.875 176.600 -0.000 0.000 1.050 488 K CA 2.235 58.512 56.287 -0.017 0.000 0.929 488 K CB -1.990 30.516 32.500 0.009 0.000 0.714 488 K HN 0.829 nan 8.250 nan 0.000 0.443 489 T N 1.639 116.194 114.554 0.003 0.000 2.708 489 T HA -0.132 4.219 4.350 0.001 0.000 0.266 489 T C 1.502 176.206 174.700 0.007 0.000 1.037 489 T CA 1.886 63.991 62.100 0.008 0.000 1.146 489 T CB -0.463 68.407 68.868 0.002 0.000 0.865 489 T HN 0.257 nan 8.240 nan 0.000 0.435 490 D N 1.282 121.682 120.400 0.000 0.000 2.144 490 D HA -0.097 4.544 4.640 0.001 0.000 0.199 490 D C 2.411 178.725 176.300 0.025 0.000 0.984 490 D CA 1.433 55.440 54.000 0.011 0.000 0.834 490 D CB -0.230 40.573 40.800 0.006 0.000 0.955 490 D HN 0.478 nan 8.370 nan 0.000 0.465 491 S N 0.033 115.724 115.700 -0.016 0.000 2.399 491 S HA -0.132 4.339 4.470 0.001 0.000 0.231 491 S C 1.626 176.317 174.600 0.152 0.000 1.022 491 S CA 0.725 58.902 58.200 -0.040 0.000 0.983 491 S CB -0.093 62.974 63.200 -0.220 0.000 0.803 491 S HN 0.202 nan 8.310 nan 0.000 0.480 492 R N 0.456 121.025 120.500 0.114 0.000 2.577 492 R HA 0.327 4.668 4.340 0.001 0.000 0.344 492 R C 1.685 178.027 176.300 0.070 0.000 1.037 492 R CA -0.036 56.139 56.100 0.126 0.000 1.102 492 R CB 0.071 30.439 30.300 0.114 0.000 1.313 492 R HN 0.498 nan 8.270 nan 0.000 0.561 493 K N 0.790 121.213 120.400 0.039 0.000 2.044 493 K HA -0.184 4.136 4.320 0.001 0.000 0.210 493 K C 0.549 177.036 176.600 -0.188 0.000 1.049 493 K CA 1.728 57.958 56.287 -0.095 0.000 0.927 493 K CB -0.029 32.389 32.500 -0.137 0.000 0.713 493 K HN 0.191 nan 8.250 nan 0.000 0.443 494 Y N 0.955 121.262 120.300 0.012 0.000 2.470 494 Y HA 0.100 4.651 4.550 0.001 0.000 0.284 494 Y C 1.840 177.731 175.900 -0.015 0.000 1.188 494 Y CA 0.075 58.170 58.100 -0.007 0.000 1.269 494 Y CB 0.144 38.588 38.460 -0.026 0.000 1.094 494 Y HN 0.295 nan 8.280 nan 0.000 0.518 495 E N 0.788 121.051 120.200 0.106 0.000 2.033 495 E HA -0.277 4.073 4.350 0.001 0.000 0.199 495 E C 1.603 178.326 176.600 0.204 0.000 1.011 495 E CA 1.801 58.276 56.400 0.125 0.000 0.815 495 E CB 0.051 29.843 29.700 0.154 0.000 0.755 495 E HN 0.390 nan 8.360 nan 0.000 0.451 496 N N 0.160 118.951 118.700 0.151 0.000 2.120 496 N HA -0.151 4.589 4.740 0.001 0.000 0.188 496 N C 1.575 177.158 175.510 0.123 0.000 1.024 496 N CA 1.448 54.583 53.050 0.142 0.000 0.852 496 N CB -0.553 37.970 38.487 0.061 0.000 1.003 496 N HN 0.289 nan 8.380 nan 0.000 0.424 497 A N 0.342 123.217 122.820 0.092 0.000 1.933 497 A HA -0.067 4.253 4.320 0.001 0.000 0.218 497 A C 2.474 180.074 177.584 0.026 0.000 1.175 497 A CA 1.225 53.307 52.037 0.075 0.000 0.628 497 A CB -0.649 18.440 19.000 0.149 0.000 0.814 497 A HN 0.116 nan 8.150 nan 0.000 0.444 498 V N -2.214 117.713 119.914 0.021 0.000 2.307 498 V HA -0.264 3.857 4.120 0.001 0.000 0.245 498 V C 2.247 178.283 176.094 -0.097 0.000 1.045 498 V CA 1.739 63.998 62.300 -0.067 0.000 1.024 498 V CB -1.054 30.641 31.823 -0.214 0.000 0.651 498 V HN 0.803 nan 8.190 nan 0.000 0.449 499 W N 0.322 121.596 121.300 -0.044 0.000 2.363 499 W HA -0.146 4.515 4.660 0.001 0.000 0.296 499 W C 2.300 178.776 176.519 -0.072 0.000 1.212 499 W CA 1.230 58.541 57.345 -0.057 0.000 1.260 499 W CB -0.396 29.028 29.460 -0.060 0.000 1.131 499 W HN 0.269 nan 8.180 nan 0.000 0.530 500 D N -0.470 120.011 120.400 0.136 0.000 2.097 500 D HA -0.231 4.409 4.640 0.001 0.000 0.195 500 D C 1.945 178.200 176.300 -0.075 0.000 0.989 500 D CA 1.505 55.524 54.000 0.032 0.000 0.827 500 D CB -0.682 40.122 40.800 0.007 0.000 0.966 500 D HN 0.237 nan 8.370 nan 0.000 0.456 501 Q N -1.203 118.467 119.800 -0.217 0.000 2.079 501 Q HA -0.136 4.205 4.340 0.001 0.000 0.200 501 Q C 0.857 176.554 176.000 -0.505 0.000 0.974 501 Q CA 1.152 56.647 55.803 -0.514 0.000 0.840 501 Q CB 0.100 28.237 28.738 -1.002 0.000 0.898 501 Q HN 0.359 nan 8.270 nan 0.000 0.430 502 Y N -0.890 119.355 120.300 -0.091 0.000 2.531 502 Y HA 0.163 4.714 4.550 0.001 0.000 0.249 502 Y C 1.403 177.244 175.900 -0.100 0.000 1.168 502 Y CA -0.157 57.851 58.100 -0.154 0.000 1.226 502 Y CB 0.358 38.624 38.460 -0.323 0.000 1.177 502 Y HN 0.005 nan 8.280 nan 0.000 0.527 503 K N 1.545 122.030 120.400 0.142 0.000 2.059 503 K HA -0.266 4.054 4.320 0.001 0.000 0.212 503 K C 1.483 178.117 176.600 0.057 0.000 1.050 503 K CA 2.316 58.736 56.287 0.222 0.000 0.927 503 K CB -0.465 32.156 32.500 0.200 0.000 0.714 503 K HN 0.268 nan 8.250 nan 0.000 0.447 504 D N -0.568 119.862 120.400 0.050 0.000 2.384 504 D HA -0.082 4.558 4.640 0.001 0.000 0.222 504 D C 1.415 177.805 176.300 0.150 0.000 0.976 504 D CA 0.606 54.647 54.000 0.067 0.000 0.915 504 D CB 0.031 40.937 40.800 0.176 0.000 0.896 504 D HN 0.363 nan 8.370 nan 0.000 0.523 505 L N -0.934 120.352 121.223 0.105 0.000 2.492 505 L HA 0.133 4.473 4.340 0.001 0.000 0.223 505 L C 0.433 177.446 176.870 0.238 0.000 1.132 505 L CA -0.106 54.818 54.840 0.141 0.000 0.850 505 L CB 0.314 42.336 42.059 -0.061 0.000 0.966 505 L HN 0.198 nan 8.230 nan 0.000 0.454 506 C N -0.744 118.675 119.300 0.199 0.000 2.607 506 C HA 0.345 4.805 4.460 0.001 0.000 0.350 506 C C 0.573 175.735 174.990 0.287 0.000 1.101 506 C CA -0.572 58.699 59.018 0.422 0.000 1.282 506 C CB 0.737 28.747 27.740 0.451 0.000 1.825 506 C HN 0.330 nan 8.230 nan 0.000 0.460 507 H N 4.250 123.552 119.070 0.386 0.000 2.581 507 H HA 0.093 4.650 4.556 0.001 0.000 0.275 507 H C 1.040 176.489 175.328 0.201 0.000 1.126 507 H CA -0.045 56.155 56.048 0.253 0.000 1.097 507 H CB 0.739 30.595 29.762 0.156 0.000 1.626 507 H HN 0.605 nan 8.280 nan 0.000 0.565 508 M N 0.285 120.094 119.600 0.348 0.000 2.514 508 M HA 0.010 4.491 4.480 0.001 0.000 0.258 508 M C 0.420 176.693 176.300 -0.044 0.000 1.119 508 M CA 0.809 56.165 55.300 0.094 0.000 1.111 508 M CB 0.126 32.739 32.600 0.022 0.000 1.390 508 M HN 0.142 nan 8.290 nan 0.000 0.475 509 H N 0.343 119.536 119.070 0.206 0.000 2.908 509 H HA 0.258 4.814 4.556 0.001 0.000 0.269 509 H C 0.926 176.279 175.328 0.042 0.000 1.303 509 H CA 0.614 56.744 56.048 0.138 0.000 1.341 509 H CB 0.058 29.914 29.762 0.157 0.000 1.519 509 H HN 0.327 nan 8.280 nan 0.000 0.505 510 T N -0.540 114.062 114.554 0.079 0.000 2.990 510 T HA 0.115 4.466 4.350 0.001 0.000 0.249 510 T C 1.344 176.047 174.700 0.005 0.000 1.039 510 T CA -0.036 62.083 62.100 0.032 0.000 1.036 510 T CB 0.438 69.317 68.868 0.018 0.000 0.994 510 T HN 0.427 nan 8.240 nan 0.000 0.489 511 G N 2.369 111.175 108.800 0.010 0.000 2.503 511 G HA2 0.484 4.444 3.960 0.001 0.000 0.257 511 G HA3 0.484 4.444 3.960 0.001 0.000 0.257 511 G C 0.013 174.882 174.900 -0.052 0.000 1.214 511 G CA -0.335 44.749 45.100 -0.027 0.000 0.839 511 G HN 0.735 nan 8.290 nan 0.000 0.559 512 V N 0.344 120.216 119.914 -0.071 0.000 2.521 512 V HA 0.513 4.634 4.120 0.001 0.000 0.286 512 V C 0.051 176.076 176.094 -0.115 0.000 1.034 512 V CA -0.663 61.586 62.300 -0.085 0.000 1.045 512 V CB 0.837 32.614 31.823 -0.077 0.000 0.974 512 V HN 0.399 nan 8.190 nan 0.000 0.480 513 V N 5.961 125.807 119.914 -0.113 0.000 2.459 513 V HA 0.658 4.778 4.120 0.001 0.000 0.295 513 V C 0.153 176.190 176.094 -0.096 0.000 1.029 513 V CA -0.223 61.994 62.300 -0.138 0.000 0.874 513 V CB 1.740 33.474 31.823 -0.148 0.000 0.985 513 V HN 1.092 nan 8.190 nan 0.000 0.438 514 V N 2.176 122.045 119.914 -0.075 0.000 2.715 514 V HA 0.898 5.018 4.120 0.001 0.000 0.310 514 V C -0.441 175.729 176.094 0.127 0.000 1.054 514 V CA -0.540 61.769 62.300 0.016 0.000 0.928 514 V CB 1.687 33.520 31.823 0.016 0.000 1.007 514 V HN 1.044 nan 8.190 nan 0.000 0.437 523 E N 0.555 120.763 120.200 0.013 0.000 2.392 523 E HA 0.242 4.592 4.350 0.001 0.000 0.279 523 E C -1.321 175.276 176.600 -0.004 0.000 0.964 523 E CA -1.031 55.370 56.400 0.001 0.000 0.777 523 E CB 1.987 31.687 29.700 -0.000 0.000 1.249 523 E HN 0.560 nan 8.360 nan 0.000 0.449 524 E N 1.834 122.023 120.200 -0.017 0.000 2.376 524 E HA 0.252 4.603 4.350 0.001 0.000 0.266 524 E C 0.029 176.611 176.600 -0.030 0.000 1.009 524 E CA 0.212 56.594 56.400 -0.031 0.000 0.902 524 E CB 0.630 30.306 29.700 -0.040 0.000 0.972 524 E HN 0.398 nan 8.360 nan 0.000 0.439 525 I N -1.342 119.203 120.570 -0.041 0.000 3.145 525 I HA 0.434 4.604 4.170 0.001 0.000 0.313 525 I C -0.271 175.806 176.117 -0.067 0.000 1.122 525 I CA -1.058 60.221 61.300 -0.036 0.000 0.987 525 I CB 2.213 40.206 38.000 -0.011 0.000 1.236 525 I HN 0.066 nan 8.210 nan 0.000 0.453 526 T N 3.907 118.431 114.554 -0.049 0.000 2.794 526 T HA 0.363 4.713 4.350 0.001 0.000 0.296 526 T C -2.346 172.324 174.700 -0.049 0.000 0.949 526 T CA -0.605 61.430 62.100 -0.108 0.000 1.101 526 T CB 0.543 69.356 68.868 -0.091 0.000 0.905 526 T HN 0.454 nan 8.240 nan 0.000 0.516 527 P HA 0.107 nan 4.420 nan 0.000 0.270 527 P C -0.453 176.927 177.300 0.133 0.000 1.223 527 P CA -0.176 62.905 63.100 -0.031 0.000 0.785 527 P CB 0.348 32.068 31.700 0.033 0.000 0.923 528 H N -0.505 118.609 119.070 0.074 0.000 2.489 528 H HA 0.442 4.998 4.556 0.001 0.000 0.322 528 H C -0.504 174.804 175.328 -0.034 0.000 1.091 528 H CA -0.847 55.240 56.048 0.065 0.000 1.291 528 H CB 0.825 30.648 29.762 0.102 0.000 1.436 528 H HN 0.389 nan 8.280 nan 0.000 0.480 529 C N 3.153 122.442 119.300 -0.019 0.000 2.441 529 C HA 0.547 5.007 4.460 0.001 0.000 0.318 529 C C 1.611 176.497 174.990 -0.173 0.000 1.222 529 C CA -0.242 58.681 59.018 -0.159 0.000 1.474 529 C CB -0.312 27.240 27.740 -0.313 0.000 2.125 529 C HN 1.001 nan 8.230 nan 0.000 0.479 530 A N 3.791 126.564 122.820 -0.079 0.000 1.933 530 A HA -0.065 4.255 4.320 0.001 0.000 0.218 530 A C 1.796 179.182 177.584 -0.330 0.000 1.175 530 A CA 1.780 53.722 52.037 -0.157 0.000 0.628 530 A CB -0.455 18.493 19.000 -0.087 0.000 0.814 530 A HN 1.010 nan 8.150 nan 0.000 0.444 531 L N -1.054 119.892 121.223 -0.460 0.000 2.044 531 L HA -0.078 4.263 4.340 0.001 0.000 0.205 531 L C 2.280 178.700 176.870 -0.751 0.000 1.075 531 L CA 1.885 56.337 54.840 -0.646 0.000 0.747 531 L CB -0.568 40.926 42.059 -0.940 0.000 0.903 531 L HN 0.262 nan 8.230 nan 0.000 0.435 532 M N -0.615 118.511 119.600 -0.789 0.000 2.159 532 M HA -0.160 4.321 4.480 0.001 0.000 0.263 532 M C 1.923 177.712 176.300 -0.853 0.000 1.063 532 M CA 1.280 56.025 55.300 -0.926 0.000 1.110 532 M CB -1.469 30.349 32.600 -1.302 0.000 1.374 532 M HN 0.237 nan 8.290 nan 0.000 0.411 533 D N 0.167 120.063 120.400 -0.840 0.000 2.092 533 D HA -0.144 4.497 4.640 0.001 0.000 0.193 533 D C 2.230 177.644 176.300 -1.478 0.000 0.994 533 D CA 1.282 54.507 54.000 -1.292 0.000 0.828 533 D CB -0.599 39.549 40.800 -1.087 0.000 0.963 533 D HN 0.320 nan 8.370 nan 0.000 0.450 534 C N 0.590 119.383 119.300 -0.845 0.000 2.367 534 C HA -0.192 4.269 4.460 0.001 0.000 0.276 534 C C 2.891 177.420 174.990 -0.768 0.000 1.195 534 C CA 0.401 59.062 59.018 -0.595 0.000 1.756 534 C CB -1.139 26.451 27.740 -0.249 0.000 2.046 534 C HN 0.339 nan 8.230 nan 0.000 0.453 535 I N 1.295 121.350 120.570 -0.858 0.000 2.179 535 I HA -0.293 3.878 4.170 0.001 0.000 0.242 535 I C 2.630 178.417 176.117 -0.550 0.000 1.088 535 I CA 2.303 63.101 61.300 -0.836 0.000 1.357 535 I CB -0.465 36.955 38.000 -0.967 0.000 1.051 535 I HN 0.493 nan 8.210 nan 0.000 0.409 536 M N -0.610 118.651 119.600 -0.564 0.000 2.319 536 M HA -0.112 4.368 4.480 0.001 0.000 0.265 536 M C 1.873 178.071 176.300 -0.169 0.000 1.068 536 M CA 1.745 56.859 55.300 -0.308 0.000 1.118 536 M CB -0.466 31.989 32.600 -0.243 0.000 1.395 536 M HN -0.041 nan 8.290 nan 0.000 0.435 537 F N 1.794 121.429 119.950 -0.526 0.000 2.146 537 F HA -0.075 4.453 4.527 0.001 0.000 0.298 537 F C 2.185 177.530 175.800 -0.758 0.000 1.096 537 F CA 1.391 58.989 58.000 -0.671 0.000 1.275 537 F CB -1.534 36.850 39.000 -1.027 0.000 1.008 537 F HN 0.324 nan 8.300 nan 0.000 0.480 538 D N 0.043 119.977 120.400 -0.776 0.000 2.123 538 D HA -0.161 4.480 4.640 0.001 0.000 0.196 538 D C 2.233 178.457 176.300 -0.126 0.000 0.992 538 D CA 1.399 55.198 54.000 -0.334 0.000 0.833 538 D CB -0.126 40.583 40.800 -0.151 0.000 0.954 538 D HN 0.120 nan 8.370 nan 0.000 0.455 539 A N 0.505 123.194 122.820 -0.218 0.000 1.877 539 A HA -0.001 4.319 4.320 0.001 0.000 0.216 539 A C 2.407 179.802 177.584 -0.315 0.000 1.186 539 A CA 2.363 54.181 52.037 -0.365 0.000 0.620 539 A CB -1.224 17.445 19.000 -0.550 0.000 0.822 539 A HN 0.323 nan 8.150 nan 0.000 0.443 540 A N -0.416 122.384 122.820 -0.034 0.000 1.883 540 A HA -0.067 4.253 4.320 0.001 0.000 0.217 540 A C 2.215 179.860 177.584 0.102 0.000 1.186 540 A CA 2.072 54.204 52.037 0.158 0.000 0.624 540 A CB -1.124 17.983 19.000 0.178 0.000 0.822 540 A HN 0.550 nan 8.150 nan 0.000 0.444 541 V N -0.264 119.708 119.914 0.096 0.000 2.407 541 V HA -0.193 3.927 4.120 0.001 0.000 0.248 541 V C 2.487 178.631 176.094 0.083 0.000 1.055 541 V CA 2.245 64.623 62.300 0.130 0.000 1.049 541 V CB -0.831 31.145 31.823 0.255 0.000 0.662 541 V HN 0.510 nan 8.190 nan 0.000 0.455 542 S N -0.390 115.331 115.700 0.034 0.000 2.527 542 S HA 0.224 4.695 4.470 0.001 0.000 0.222 542 S C 1.692 176.286 174.600 -0.009 0.000 0.985 542 S CA 0.761 58.963 58.200 0.003 0.000 0.921 542 S CB 0.160 63.339 63.200 -0.035 0.000 0.772 542 S HN 0.966 nan 8.310 nan 0.000 0.529 543 G N 0.970 109.774 108.800 0.006 0.000 2.198 543 G HA2 0.001 3.961 3.960 0.001 0.000 0.260 543 G HA3 0.001 3.961 3.960 0.001 0.000 0.260 543 G C 0.231 175.158 174.900 0.045 0.000 1.025 543 G CA 0.097 45.243 45.100 0.078 0.000 0.769 543 G HN 1.047 nan 8.290 nan 0.000 0.507 544 G N -1.840 106.823 108.800 -0.230 0.000 2.404 544 G HA2 0.576 4.536 3.960 0.001 0.000 0.298 544 G HA3 0.576 4.536 3.960 0.001 0.000 0.298 544 G C -0.867 173.751 174.900 -0.470 0.000 1.577 544 G CA 0.005 44.931 45.100 -0.290 0.000 0.847 544 G HN 1.225 nan 8.290 nan 0.000 0.598 551 R N 1.403 122.059 120.500 0.259 0.000 2.437 551 R HA 0.856 5.197 4.340 0.001 0.000 0.310 551 R C -0.507 175.683 176.300 -0.182 0.000 0.955 551 R CA -0.892 55.272 56.100 0.107 0.000 0.851 551 R CB 2.062 32.400 30.300 0.063 0.000 1.161 551 R HN 0.745 nan 8.270 nan 0.000 0.446 552 A N 3.019 125.627 122.820 -0.353 0.000 2.451 552 A HA 0.120 4.441 4.320 0.001 0.000 0.266 552 A C 1.235 178.609 177.584 -0.351 0.000 1.119 552 A CA -0.350 51.237 52.037 -0.750 0.000 0.786 552 A CB 0.513 19.325 19.000 -0.314 0.000 1.061 552 A HN 0.639 nan 8.150 nan 0.000 0.503 553 V N 3.698 123.405 119.914 -0.345 0.000 2.453 553 V HA -0.098 4.022 4.120 0.001 0.000 0.247 553 V C 1.044 177.081 176.094 -0.095 0.000 1.048 553 V CA 1.263 63.476 62.300 -0.145 0.000 1.049 553 V CB -0.684 31.085 31.823 -0.091 0.000 0.672 553 V HN 0.681 nan 8.190 nan 0.000 0.457 554 L N 1.060 122.228 121.223 -0.092 0.000 2.312 554 L HA 0.365 4.705 4.340 0.001 0.000 0.281 554 L C -2.336 174.534 176.870 -0.001 0.000 1.070 554 L CA -1.854 52.963 54.840 -0.039 0.000 0.805 554 L CB 0.340 42.386 42.059 -0.022 0.000 1.174 554 L HN 0.052 nan 8.230 nan 0.000 0.434 555 P HA 0.052 nan 4.420 nan 0.000 0.268 555 P C 0.300 177.667 177.300 0.111 0.000 1.204 555 P CA -0.167 62.972 63.100 0.065 0.000 0.768 555 P CB 0.637 32.371 31.700 0.057 0.000 0.842 556 R N 3.068 123.663 120.500 0.159 0.000 2.120 556 R HA -0.177 4.163 4.340 0.001 0.000 0.234 556 R C 1.022 177.479 176.300 0.261 0.000 1.123 556 R CA 2.050 58.295 56.100 0.242 0.000 0.975 556 R CB -0.377 30.074 30.300 0.252 0.000 0.866 556 R HN 0.530 nan 8.270 nan 0.000 0.446 557 D N -0.682 119.840 120.400 0.203 0.000 2.363 557 D HA -0.148 4.492 4.640 0.001 0.000 0.226 557 D C 1.698 178.078 176.300 0.132 0.000 1.020 557 D CA 0.535 54.651 54.000 0.193 0.000 0.892 557 D CB -0.012 40.920 40.800 0.221 0.000 0.900 557 D HN 0.315 nan 8.370 nan 0.000 0.531 558 M N -0.162 119.497 119.600 0.098 0.000 2.534 558 M HA 0.052 4.533 4.480 0.001 0.000 0.263 558 M C 1.102 177.421 176.300 0.032 0.000 1.152 558 M CA 0.413 55.733 55.300 0.035 0.000 1.145 558 M CB 0.432 33.023 32.600 -0.016 0.000 1.333 558 M HN -0.040 nan 8.290 nan 0.000 0.477 559 V N 0.704 120.661 119.914 0.073 0.000 2.667 559 V HA -0.053 4.068 4.120 0.001 0.000 0.252 559 V C 0.346 176.370 176.094 -0.117 0.000 1.065 559 V CA 1.144 63.443 62.300 -0.002 0.000 1.083 559 V CB -0.398 31.449 31.823 0.039 0.000 0.692 559 V HN 0.219 nan 8.190 nan 0.000 0.468 560 F N -0.530 119.479 119.950 0.098 0.000 2.579 560 F HA 0.623 5.150 4.527 0.001 0.000 0.324 560 F C 0.613 176.445 175.800 0.054 0.000 1.058 560 F CA -1.269 56.774 58.000 0.072 0.000 0.944 560 F CB 1.344 40.380 39.000 0.060 0.000 1.245 560 F HN -0.069 nan 8.300 nan 0.000 0.477 561 R N 0.000 120.655 120.500 0.259 0.000 2.786 561 R HA 0.000 4.340 4.340 0.001 0.000 0.208 561 R CA 0.000 56.188 56.100 0.147 0.000 0.921 561 R CB 0.000 30.357 30.300 0.095 0.000 0.687 561 R HN 0.000 nan 8.270 nan 0.000 0.535