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 1gq2_1_E DATA FIRST_RESID 23 DATA SEQUENCE KKGYEVLRDP HLNKGXAFTL EERQQLNIHG LLPPCFLGQD AQVYSILKNF DATA SEQUENCE ERLTSDLDRY ILLXSLQDRN EKLFYKVLTS DIERFXPIVY TPTVGLACQH DATA SEQUENCE YGLAFRRPRG LFITIHDRGH IATXLQSWPE SVIKAIVVTD GERILGLGDL DATA SEQUENCE GCYGXGIPVG KLALYTACGG VKPHQCLPVX LDVGTDNETL LKDPLYIGLR DATA SEQUENCE HKRIRGQAYD DLLDEFXEAV TSRYGXNCLI QFEDFANANA FRLLHKYRNK DATA SEQUENCE YCTFNDDIQG TASVAVAGLL AALRITKNRL SDHTVLFQGA GEAALGIANL DATA SEQUENCE IVXAXQKEGV SKEEAIKRIW XVDSKGLIVK GRXASLTPEK EHFAHEHCXX DATA SEQUENCE EXKNLEDIVK DIKPTVLIGV AAIGGAFTQQ ILQDXAAFNK RPIIFALSNP DATA SEQUENCE TSKAECTAEQ LYKYTEGRGI FASGSPFDPV TLPSGQTLYP GQGNNSYVFP DATA SEQUENCE GVALGVISCG LKHIGDDVFL TTAEVIAQEV SEENLQEGRL YPPLVTIQQV DATA SEQUENCE SLKIAVRIAK EAYRNNTAST YPQPEDLEAF IRSQVYSTDY NCFVADSYTW DATA SEQUENCE PEEAXKVK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.604 176.600 0.006 0.000 0.988 23 K CA 0.000 56.311 56.287 0.039 0.000 0.838 23 K CB 0.000 32.517 32.500 0.029 0.000 1.064 24 K N 0.764 121.134 120.400 -0.050 0.000 2.522 24 K HA 0.624 4.938 4.320 -0.009 0.000 0.275 24 K C -0.476 176.050 176.600 -0.124 0.000 1.006 24 K CA 0.097 56.339 56.287 -0.076 0.000 0.890 24 K CB 1.680 34.155 32.500 -0.042 0.000 1.475 24 K HN 0.886 nan 8.250 nan 0.000 0.441 25 G N 1.209 109.948 108.800 -0.102 0.000 2.750 25 G HA2 -0.373 3.582 3.960 -0.009 0.000 0.228 25 G HA3 -0.373 3.582 3.960 -0.009 0.000 0.228 25 G C 0.378 175.214 174.900 -0.105 0.000 1.367 25 G CA 0.549 45.619 45.100 -0.050 0.000 0.871 25 G HN 1.033 nan 8.290 nan 0.000 0.560 26 Y N -1.532 118.728 120.300 -0.066 0.000 2.283 26 Y HA -0.107 4.448 4.550 0.008 0.000 0.285 26 Y C 2.367 178.241 175.900 -0.044 0.000 1.176 26 Y CA 1.965 60.030 58.100 -0.057 0.000 1.229 26 Y CB -0.499 37.934 38.460 -0.045 0.000 0.975 26 Y HN 0.707 nan 8.280 nan 0.000 0.537 27 E N 1.031 120.736 120.200 -0.825 0.000 2.118 27 E HA -0.155 4.189 4.350 -0.009 0.000 0.195 27 E C 2.015 178.472 176.600 -0.238 0.000 0.992 27 E CA 1.653 57.703 56.400 -0.584 0.000 0.804 27 E CB -0.299 29.069 29.700 -0.554 0.000 0.741 27 E HN 0.424 nan 8.360 nan 0.000 0.458 28 V N 0.378 120.178 119.914 -0.188 0.000 2.427 28 V HA -0.216 3.899 4.120 -0.009 0.000 0.248 28 V C 2.169 178.238 176.094 -0.041 0.000 1.051 28 V CA 1.422 63.660 62.300 -0.103 0.000 1.048 28 V CB -0.354 31.375 31.823 -0.157 0.000 0.666 28 V HN 0.340 nan 8.190 nan 0.000 0.456 29 L N -0.632 120.571 121.223 -0.033 0.000 2.275 29 L HA -0.074 4.261 4.340 -0.009 0.000 0.215 29 L C 2.415 179.291 176.870 0.010 0.000 1.119 29 L CA 1.257 56.111 54.840 0.022 0.000 0.790 29 L CB -0.431 41.648 42.059 0.034 0.000 0.919 29 L HN 0.225 nan 8.230 nan 0.000 0.443 30 R N -0.764 119.730 120.500 -0.009 0.000 2.317 30 R HA 0.021 4.356 4.340 -0.009 0.000 0.208 30 R C 0.162 176.453 176.300 -0.016 0.000 0.914 30 R CA -0.038 56.057 56.100 -0.009 0.000 1.060 30 R CB 0.082 30.381 30.300 -0.002 0.000 1.015 30 R HN 0.078 nan 8.270 nan 0.000 0.498 31 D N 1.388 121.783 120.400 -0.008 0.000 2.428 31 D HA 0.084 4.719 4.640 -0.009 0.000 0.221 31 D C -1.593 174.729 176.300 0.036 0.000 1.123 31 D CA -2.489 51.523 54.000 0.019 0.000 0.869 31 D CB 1.548 42.373 40.800 0.042 0.000 1.032 31 D HN -0.068 nan 8.370 nan 0.000 0.506 32 P HA -0.190 nan 4.420 nan 0.000 0.219 32 P C 1.217 178.560 177.300 0.071 0.000 1.146 32 P CA 0.960 64.078 63.100 0.030 0.000 0.808 32 P CB 0.070 31.772 31.700 0.003 0.000 0.779 33 H N -0.173 118.886 119.070 -0.018 0.000 2.529 33 H HA 0.104 4.653 4.556 -0.011 0.000 0.277 33 H C 1.615 176.961 175.328 0.029 0.000 0.999 33 H CA 0.674 56.679 56.048 -0.071 0.000 1.256 33 H CB 0.113 29.661 29.762 -0.356 0.000 1.402 33 H HN 0.139 nan 8.280 nan 0.000 0.566 34 L N -0.352 120.902 121.223 0.052 0.000 2.433 34 L HA 0.051 4.386 4.340 -0.009 0.000 0.200 34 L C 1.191 178.008 176.870 -0.089 0.000 1.059 34 L CA -0.047 54.834 54.840 0.069 0.000 0.835 34 L CB -0.301 41.837 42.059 0.131 0.000 1.076 34 L HN 0.108 nan 8.230 nan 0.000 0.481 35 N N 2.324 120.986 118.700 -0.064 0.000 2.223 35 N HA -0.129 4.606 4.740 -0.009 0.000 0.271 35 N C 0.158 175.470 175.510 -0.330 0.000 1.315 35 N CA 0.562 53.544 53.050 -0.112 0.000 0.835 35 N CB 0.613 39.086 38.487 -0.024 0.000 1.066 35 N HN 0.293 nan 8.380 nan 0.000 0.486 36 K N 2.874 122.797 120.400 -0.795 0.000 2.358 36 K HA 0.124 4.439 4.320 -0.009 0.000 0.200 36 K C 0.988 177.229 176.600 -0.598 0.000 1.030 36 K CA 0.167 55.810 56.287 -1.074 0.000 1.097 36 K CB 0.440 31.817 32.500 -1.871 0.000 0.862 36 K HN 0.833 nan 8.250 nan 0.000 0.534 40 F N 3.318 123.239 119.950 -0.048 0.000 2.506 40 F HA 0.327 4.849 4.527 -0.008 0.000 0.371 40 F C 1.698 177.579 175.800 0.135 0.000 1.078 40 F CA 0.932 58.922 58.000 -0.017 0.000 1.195 40 F CB 1.022 39.986 39.000 -0.060 0.000 1.099 40 F HN 0.315 nan 8.300 nan 0.000 0.548 41 T N 1.782 116.521 114.554 0.307 0.000 2.802 41 T HA 0.001 4.346 4.350 -0.009 0.000 0.305 41 T C 1.102 175.859 174.700 0.095 0.000 1.053 41 T CA -0.867 61.314 62.100 0.135 0.000 1.058 41 T CB 0.902 69.790 68.868 0.033 0.000 0.988 41 T HN 0.575 nan 8.240 nan 0.000 0.539 42 L N 0.424 121.532 121.223 -0.192 0.000 2.012 42 L HA -0.052 4.283 4.340 -0.009 0.000 0.210 42 L C 2.719 179.528 176.870 -0.102 0.000 1.073 42 L CA 1.850 56.611 54.840 -0.131 0.000 0.748 42 L CB -1.069 40.779 42.059 -0.351 0.000 0.891 42 L HN 0.803 nan 8.230 nan 0.000 0.431 43 E N -0.129 120.010 120.200 -0.102 0.000 2.085 43 E HA -0.256 4.088 4.350 -0.009 0.000 0.194 43 E C 2.076 178.664 176.600 -0.021 0.000 0.994 43 E CA 1.721 58.082 56.400 -0.064 0.000 0.801 43 E CB 0.006 29.680 29.700 -0.044 0.000 0.743 43 E HN 0.672 nan 8.360 nan 0.000 0.453 44 E N -0.045 120.176 120.200 0.034 0.000 2.047 44 E HA -0.147 4.198 4.350 -0.009 0.000 0.191 44 E C 2.291 178.831 176.600 -0.100 0.000 0.987 44 E CA 0.753 57.184 56.400 0.051 0.000 0.799 44 E CB -0.062 29.785 29.700 0.245 0.000 0.752 44 E HN 0.151 nan 8.360 nan 0.000 0.449 45 R N 0.828 121.278 120.500 -0.084 0.000 2.083 45 R HA -0.184 4.151 4.340 -0.009 0.000 0.237 45 R C 2.458 178.720 176.300 -0.062 0.000 1.137 45 R CA 1.530 57.560 56.100 -0.116 0.000 0.951 45 R CB -0.329 30.021 30.300 0.085 0.000 0.851 45 R HN 0.250 nan 8.270 nan 0.000 0.434 46 Q N 0.525 120.287 119.800 -0.064 0.000 2.096 46 Q HA -0.212 4.123 4.340 -0.009 0.000 0.204 46 Q C 2.186 178.157 176.000 -0.048 0.000 0.982 46 Q CA 1.536 57.300 55.803 -0.064 0.000 0.850 46 Q CB -0.025 28.636 28.738 -0.128 0.000 0.901 46 Q HN 0.442 nan 8.270 nan 0.000 0.422 47 Q N -0.316 119.452 119.800 -0.052 0.000 2.172 47 Q HA -0.089 4.246 4.340 -0.009 0.000 0.200 47 Q C 1.435 177.406 176.000 -0.049 0.000 0.964 47 Q CA 0.558 56.339 55.803 -0.037 0.000 0.855 47 Q CB 0.226 28.955 28.738 -0.014 0.000 0.918 47 Q HN 0.205 nan 8.270 nan 0.000 0.444 48 L N 0.818 121.981 121.223 -0.100 0.000 2.599 48 L HA 0.039 4.373 4.340 -0.009 0.000 0.230 48 L C -0.071 176.725 176.870 -0.123 0.000 1.141 48 L CA 0.713 55.462 54.840 -0.151 0.000 0.877 48 L CB -0.157 41.693 42.059 -0.350 0.000 1.009 48 L HN 0.225 nan 8.230 nan 0.000 0.447 49 N N 0.328 118.984 118.700 -0.073 0.000 2.758 49 N HA -0.237 4.498 4.740 -0.009 0.000 0.248 49 N C 0.687 176.179 175.510 -0.031 0.000 1.076 49 N CA 1.239 54.271 53.050 -0.030 0.000 0.696 49 N CB -1.276 37.203 38.487 -0.014 0.000 0.979 49 N HN 0.586 nan 8.380 nan 0.000 0.550 50 I N -4.456 116.079 120.570 -0.058 0.000 4.225 50 I HA 0.165 4.329 4.170 -0.009 0.000 0.327 50 I C 0.579 176.689 176.117 -0.011 0.000 1.422 50 I CA -0.464 60.800 61.300 -0.061 0.000 1.150 50 I CB 0.105 38.005 38.000 -0.166 0.000 1.192 50 I HN -0.016 nan 8.210 nan 0.000 0.440 51 H N 2.811 121.844 119.070 -0.061 0.000 3.046 51 H HA 0.424 4.974 4.556 -0.011 0.000 0.303 51 H C 1.206 176.525 175.328 -0.015 0.000 1.002 51 H CA 1.370 57.405 56.048 -0.021 0.000 1.460 51 H CB 0.546 30.306 29.762 -0.003 0.000 1.493 51 H HN 0.554 nan 8.280 nan 0.000 0.559 52 G N 3.572 112.110 108.800 -0.435 0.000 2.218 52 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.216 52 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.216 52 G C 0.931 175.730 174.900 -0.169 0.000 0.994 52 G CA 0.223 45.111 45.100 -0.353 0.000 0.637 52 G HN 0.609 nan 8.290 nan 0.000 0.505 53 L N 0.286 121.444 121.223 -0.109 0.000 2.567 53 L HA 0.490 4.824 4.340 -0.009 0.000 0.225 53 L C 0.842 177.681 176.870 -0.052 0.000 1.119 53 L CA 0.362 55.163 54.840 -0.064 0.000 0.871 53 L CB 0.101 42.140 42.059 -0.033 0.000 1.036 53 L HN 0.152 nan 8.230 nan 0.000 0.459 54 L N 0.285 121.472 121.223 -0.060 0.000 2.354 54 L HA 0.485 4.820 4.340 -0.009 0.000 0.269 54 L C -2.086 174.730 176.870 -0.090 0.000 1.005 54 L CA -1.941 52.870 54.840 -0.049 0.000 0.819 54 L CB 1.872 43.928 42.059 -0.006 0.000 1.311 54 L HN -0.187 nan 8.230 nan 0.000 0.423 55 P HA 0.099 nan 4.420 nan 0.000 0.270 55 P C -2.373 174.809 177.300 -0.198 0.000 1.223 55 P CA -1.098 61.930 63.100 -0.120 0.000 0.785 55 P CB -0.183 31.459 31.700 -0.096 0.000 0.923 56 P HA 0.021 nan 4.420 nan 0.000 0.277 56 P C -0.196 176.830 177.300 -0.456 0.000 1.617 56 P CA 0.108 63.050 63.100 -0.263 0.000 0.829 56 P CB -0.808 30.834 31.700 -0.096 0.000 1.774 57 C N -0.486 118.429 119.300 -0.641 0.000 2.686 57 C HA 0.749 5.203 4.460 -0.009 0.000 0.318 57 C C -1.017 173.536 174.990 -0.729 0.000 1.160 57 C CA -1.250 57.417 59.018 -0.585 0.000 1.396 57 C CB 0.323 27.936 27.740 -0.212 0.000 1.924 57 C HN 0.093 nan 8.230 nan 0.000 0.471 58 F N 4.612 124.590 119.950 0.047 0.000 2.458 58 F HA 0.841 5.362 4.527 -0.011 0.000 0.336 58 F C -0.046 175.780 175.800 0.044 0.000 1.114 58 F CA -0.878 57.152 58.000 0.050 0.000 0.987 58 F CB 1.483 40.514 39.000 0.051 0.000 1.130 58 F HN 0.657 nan 8.300 nan 0.000 0.458 59 L N 0.477 121.808 121.223 0.179 0.000 2.359 59 L HA 1.035 5.370 4.340 -0.009 0.000 0.256 59 L C -0.099 176.854 176.870 0.139 0.000 1.026 59 L CA -1.174 53.746 54.840 0.134 0.000 0.828 59 L CB 0.889 43.003 42.059 0.090 0.000 1.406 59 L HN 0.638 nan 8.230 nan 0.000 0.413 60 G N -1.060 107.811 108.800 0.119 0.000 2.511 60 G HA2 0.432 4.387 3.960 -0.009 0.000 0.316 60 G HA3 0.432 4.387 3.960 -0.009 0.000 0.316 60 G C -0.022 174.950 174.900 0.120 0.000 1.210 60 G CA -0.458 44.718 45.100 0.127 0.000 0.969 60 G HN 0.728 nan 8.290 nan 0.000 0.492 61 Q N -0.800 119.054 119.800 0.089 0.000 2.077 61 Q HA -0.172 4.163 4.340 -0.009 0.000 0.206 61 Q C 1.953 177.963 176.000 0.017 0.000 0.989 61 Q CA 1.961 57.769 55.803 0.008 0.000 0.853 61 Q CB -0.036 28.604 28.738 -0.165 0.000 0.907 61 Q HN 0.571 nan 8.270 nan 0.000 0.418 62 D N 0.007 120.416 120.400 0.014 0.000 2.133 62 D HA -0.182 4.452 4.640 -0.009 0.000 0.195 62 D C 1.687 178.029 176.300 0.069 0.000 0.997 62 D CA 1.444 55.461 54.000 0.028 0.000 0.840 62 D CB -0.250 40.557 40.800 0.012 0.000 0.947 62 D HN 0.318 nan 8.370 nan 0.000 0.452 63 A N 0.703 123.565 122.820 0.070 0.000 1.930 63 A HA -0.211 4.104 4.320 -0.009 0.000 0.217 63 A C 2.142 179.817 177.584 0.152 0.000 1.175 63 A CA 1.334 53.432 52.037 0.101 0.000 0.627 63 A CB -0.524 18.520 19.000 0.075 0.000 0.815 63 A HN 0.230 nan 8.150 nan 0.000 0.443 64 Q N -0.437 119.429 119.800 0.110 0.000 2.079 64 Q HA -0.101 4.233 4.340 -0.009 0.000 0.200 64 Q C 2.146 178.189 176.000 0.072 0.000 0.974 64 Q CA 1.579 57.438 55.803 0.093 0.000 0.840 64 Q CB -0.364 28.432 28.738 0.097 0.000 0.898 64 Q HN 0.499 nan 8.270 nan 0.000 0.430 65 V N 0.448 120.400 119.914 0.062 0.000 2.295 65 V HA -0.296 3.819 4.120 -0.009 0.000 0.246 65 V C 2.010 178.146 176.094 0.070 0.000 1.049 65 V CA 2.012 64.329 62.300 0.028 0.000 1.024 65 V CB -0.813 31.020 31.823 0.016 0.000 0.648 65 V HN 0.383 nan 8.190 nan 0.000 0.447 66 Y N 1.193 121.494 120.300 0.003 0.000 2.102 66 Y HA -0.330 4.214 4.550 -0.009 0.000 0.280 66 Y C 2.895 178.809 175.900 0.023 0.000 1.178 66 Y CA 2.058 60.168 58.100 0.017 0.000 1.146 66 Y CB -0.630 37.841 38.460 0.019 0.000 0.968 66 Y HN 0.213 nan 8.280 nan 0.000 0.504 67 S N -0.256 115.424 115.700 -0.034 0.000 2.382 67 S HA -0.138 4.327 4.470 -0.009 0.000 0.228 67 S C 1.921 176.455 174.600 -0.110 0.000 1.027 67 S CA 1.440 59.569 58.200 -0.119 0.000 0.991 67 S CB -0.507 62.703 63.200 0.017 0.000 0.823 67 S HN 0.467 nan 8.310 nan 0.000 0.469 68 I N 1.819 122.352 120.570 -0.061 0.000 2.252 68 I HA -0.105 4.060 4.170 -0.009 0.000 0.245 68 I C 2.247 178.350 176.117 -0.023 0.000 1.102 68 I CA 1.117 62.389 61.300 -0.046 0.000 1.385 68 I CB -1.529 36.425 38.000 -0.077 0.000 1.064 68 I HN 0.355 nan 8.210 nan 0.000 0.414 69 L N 0.178 121.370 121.223 -0.051 0.000 2.083 69 L HA -0.203 4.131 4.340 -0.009 0.000 0.209 69 L C 2.595 179.472 176.870 0.012 0.000 1.083 69 L CA 1.157 56.007 54.840 0.016 0.000 0.752 69 L CB -0.672 41.395 42.059 0.013 0.000 0.899 69 L HN 0.192 nan 8.230 nan 0.000 0.433 70 K N 0.035 120.340 120.400 -0.158 0.000 2.097 70 K HA -0.098 4.217 4.320 -0.009 0.000 0.205 70 K C 1.800 178.377 176.600 -0.039 0.000 1.050 70 K CA 0.976 57.170 56.287 -0.154 0.000 0.938 70 K CB -0.429 31.888 32.500 -0.304 0.000 0.718 70 K HN 0.359 nan 8.250 nan 0.000 0.442 71 N N 0.131 118.820 118.700 -0.018 0.000 2.331 71 N HA -0.113 4.622 4.740 -0.009 0.000 0.180 71 N C 1.696 177.248 175.510 0.070 0.000 1.019 71 N CA 0.621 53.678 53.050 0.013 0.000 0.881 71 N CB -0.110 38.380 38.487 0.005 0.000 0.972 71 N HN 0.109 nan 8.380 nan 0.000 0.435 72 F N 2.186 122.123 119.950 -0.021 0.000 2.118 72 F HA -0.014 4.507 4.527 -0.009 0.000 0.293 72 F C 2.301 178.121 175.800 0.034 0.000 1.102 72 F CA 1.065 59.081 58.000 0.028 0.000 1.247 72 F CB -0.060 38.991 39.000 0.084 0.000 1.017 72 F HN -0.062 nan 8.300 nan 0.000 0.475 73 E N 0.324 120.679 120.200 0.259 0.000 2.086 73 E HA -0.311 4.034 4.350 -0.009 0.000 0.200 73 E C 2.072 178.681 176.600 0.015 0.000 1.012 73 E CA 1.916 58.401 56.400 0.141 0.000 0.812 73 E CB -0.290 29.474 29.700 0.107 0.000 0.743 73 E HN 0.509 nan 8.360 nan 0.000 0.453 74 R N 0.737 121.233 120.500 -0.007 0.000 2.316 74 R HA 0.017 4.352 4.340 -0.009 0.000 0.202 74 R C 0.602 176.863 176.300 -0.066 0.000 1.029 74 R CA 0.183 56.264 56.100 -0.031 0.000 1.018 74 R CB -0.380 29.905 30.300 -0.025 0.000 0.888 74 R HN 0.056 nan 8.270 nan 0.000 0.471 75 L N 1.840 122.990 121.223 -0.121 0.000 2.436 75 L HA 0.130 4.464 4.340 -0.009 0.000 0.265 75 L C 0.843 177.630 176.870 -0.138 0.000 1.168 75 L CA -0.073 54.675 54.840 -0.152 0.000 0.815 75 L CB 1.442 43.353 42.059 -0.246 0.000 1.109 75 L HN 0.237 nan 8.230 nan 0.000 0.462 76 T N -2.935 111.556 114.554 -0.105 0.000 3.296 76 T HA 0.245 4.590 4.350 -0.009 0.000 0.285 76 T C 0.020 174.675 174.700 -0.075 0.000 1.014 76 T CA -0.420 61.633 62.100 -0.078 0.000 0.920 76 T CB 0.206 69.043 68.868 -0.052 0.000 1.143 76 T HN 0.421 nan 8.240 nan 0.000 0.522 77 S N -0.409 115.234 115.700 -0.095 0.000 2.543 77 S HA 0.362 4.827 4.470 -0.009 0.000 0.273 77 S C -0.322 174.232 174.600 -0.077 0.000 1.152 77 S CA -0.552 57.603 58.200 -0.075 0.000 0.910 77 S CB 1.481 64.641 63.200 -0.068 0.000 1.105 77 S HN 0.093 nan 8.310 nan 0.000 0.465 78 D N 2.392 122.764 120.400 -0.046 0.000 2.144 78 D HA -0.084 4.551 4.640 -0.009 0.000 0.199 78 D C 1.827 178.143 176.300 0.025 0.000 0.984 78 D CA 0.920 54.915 54.000 -0.008 0.000 0.834 78 D CB -0.039 40.769 40.800 0.012 0.000 0.955 78 D HN 0.414 nan 8.370 nan 0.000 0.465 79 L N 1.166 122.383 121.223 -0.010 0.000 2.083 79 L HA -0.125 4.210 4.340 -0.009 0.000 0.209 79 L C 1.491 178.405 176.870 0.074 0.000 1.083 79 L CA 1.752 56.599 54.840 0.013 0.000 0.752 79 L CB -0.382 41.634 42.059 -0.072 0.000 0.899 79 L HN -0.097 nan 8.230 nan 0.000 0.433 80 D N -0.784 119.618 120.400 0.003 0.000 2.117 80 D HA -0.166 4.469 4.640 -0.009 0.000 0.198 80 D C 2.204 178.493 176.300 -0.017 0.000 0.982 80 D CA 1.056 55.047 54.000 -0.016 0.000 0.828 80 D CB 0.078 40.841 40.800 -0.063 0.000 0.967 80 D HN 0.376 nan 8.370 nan 0.000 0.464 81 R N -0.205 120.259 120.500 -0.060 0.000 2.096 81 R HA -0.168 4.167 4.340 -0.009 0.000 0.235 81 R C 2.335 178.727 176.300 0.152 0.000 1.127 81 R CA 0.913 56.959 56.100 -0.091 0.000 0.968 81 R CB -0.382 29.745 30.300 -0.288 0.000 0.861 81 R HN 0.291 nan 8.270 nan 0.000 0.440 82 Y N 1.360 121.697 120.300 0.061 0.000 2.114 82 Y HA -0.195 4.351 4.550 -0.008 0.000 0.284 82 Y C 1.939 177.868 175.900 0.048 0.000 1.143 82 Y CA 1.558 59.715 58.100 0.095 0.000 1.135 82 Y CB -0.244 38.263 38.460 0.077 0.000 0.980 82 Y HN -0.086 nan 8.280 nan 0.000 0.499 83 I N 0.034 120.655 120.570 0.086 0.000 2.264 83 I HA -0.317 3.847 4.170 -0.009 0.000 0.248 83 I C 2.540 178.585 176.117 -0.119 0.000 1.111 83 I CA 1.530 62.794 61.300 -0.060 0.000 1.382 83 I CB -0.476 37.537 38.000 0.023 0.000 1.060 83 I HN 0.374 nan 8.210 nan 0.000 0.418 84 L N 0.563 121.757 121.223 -0.050 0.000 1.989 84 L HA -0.135 4.200 4.340 -0.009 0.000 0.211 84 L C 1.467 178.302 176.870 -0.058 0.000 1.071 84 L CA 1.296 56.115 54.840 -0.035 0.000 0.749 84 L CB -0.025 42.049 42.059 0.024 0.000 0.890 84 L HN 0.062 nan 8.230 nan 0.000 0.431 88 L N 2.307 123.392 121.223 -0.230 0.000 2.046 88 L HA -0.064 4.271 4.340 -0.009 0.000 0.208 88 L C 2.450 179.137 176.870 -0.304 0.000 1.077 88 L CA 1.997 56.734 54.840 -0.173 0.000 0.747 88 L CB -0.308 41.716 42.059 -0.059 0.000 0.896 88 L HN 0.451 nan 8.230 nan 0.000 0.432 89 Q N -0.513 118.866 119.800 -0.702 0.000 2.226 89 Q HA -0.234 4.100 4.340 -0.009 0.000 0.204 89 Q C 0.975 176.706 176.000 -0.449 0.000 0.975 89 Q CA 1.697 56.898 55.803 -1.002 0.000 0.866 89 Q CB 0.145 27.812 28.738 -1.786 0.000 0.915 89 Q HN 0.507 nan 8.270 nan 0.000 0.440 90 D N -0.811 119.388 120.400 -0.336 0.000 2.340 90 D HA -0.009 4.626 4.640 -0.009 0.000 0.220 90 D C 1.319 177.542 176.300 -0.129 0.000 1.039 90 D CA 0.336 54.216 54.000 -0.199 0.000 0.866 90 D CB 0.204 40.888 40.800 -0.194 0.000 0.913 90 D HN 0.249 nan 8.370 nan 0.000 0.523 91 R N 0.112 120.537 120.500 -0.124 0.000 2.194 91 R HA 0.148 4.483 4.340 -0.009 0.000 0.194 91 R C -0.066 176.213 176.300 -0.034 0.000 0.985 91 R CA 0.154 56.212 56.100 -0.069 0.000 1.104 91 R CB 0.643 30.903 30.300 -0.067 0.000 1.092 91 R HN -0.060 nan 8.270 nan 0.000 0.555 92 N N 1.139 119.826 118.700 -0.021 0.000 2.621 92 N HA -0.015 4.719 4.740 -0.009 0.000 0.271 92 N C 0.032 175.601 175.510 0.098 0.000 1.181 92 N CA -0.111 52.965 53.050 0.042 0.000 0.805 92 N CB 1.421 39.943 38.487 0.060 0.000 1.351 92 N HN 0.168 nan 8.380 nan 0.000 0.539 93 E N 2.954 123.233 120.200 0.131 0.000 2.033 93 E HA -0.258 4.087 4.350 -0.009 0.000 0.199 93 E C 0.996 177.823 176.600 0.378 0.000 1.011 93 E CA 1.371 57.925 56.400 0.257 0.000 0.815 93 E CB 0.231 30.093 29.700 0.270 0.000 0.755 93 E HN 0.465 nan 8.360 nan 0.000 0.451 94 K N 0.382 120.973 120.400 0.320 0.000 2.044 94 K HA -0.196 4.119 4.320 -0.009 0.000 0.210 94 K C 2.316 178.986 176.600 0.117 0.000 1.049 94 K CA 0.997 57.431 56.287 0.246 0.000 0.927 94 K CB -0.771 31.784 32.500 0.091 0.000 0.713 94 K HN 0.237 nan 8.250 nan 0.000 0.443 95 L N 0.871 122.158 121.223 0.106 0.000 2.083 95 L HA -0.146 4.189 4.340 -0.009 0.000 0.209 95 L C 2.223 179.107 176.870 0.023 0.000 1.083 95 L CA 1.368 56.228 54.840 0.033 0.000 0.752 95 L CB -0.673 41.442 42.059 0.093 0.000 0.899 95 L HN 0.072 nan 8.230 nan 0.000 0.433 96 F N -0.355 119.518 119.950 -0.129 0.000 2.046 96 F HA -0.281 4.241 4.527 -0.008 0.000 0.297 96 F C 2.157 177.764 175.800 -0.322 0.000 1.123 96 F CA 1.875 59.699 58.000 -0.294 0.000 1.199 96 F CB -0.984 37.752 39.000 -0.440 0.000 0.972 96 F HN 0.156 nan 8.300 nan 0.000 0.474 97 Y N 0.081 120.271 120.300 -0.183 0.000 2.421 97 Y HA -0.155 4.388 4.550 -0.011 0.000 0.292 97 Y C 2.348 178.142 175.900 -0.177 0.000 1.136 97 Y CA 1.290 59.226 58.100 -0.274 0.000 1.255 97 Y CB -0.569 37.881 38.460 -0.017 0.000 0.991 97 Y HN 0.071 nan 8.280 nan 0.000 0.552 98 K N 0.544 120.931 120.400 -0.023 0.000 2.057 98 K HA -0.103 4.212 4.320 -0.009 0.000 0.206 98 K C 1.828 178.355 176.600 -0.122 0.000 1.050 98 K CA 1.417 57.663 56.287 -0.068 0.000 0.935 98 K CB -0.721 31.713 32.500 -0.110 0.000 0.715 98 K HN 0.120 nan 8.250 nan 0.000 0.439 99 V N 1.126 120.913 119.914 -0.213 0.000 2.295 99 V HA -0.214 3.901 4.120 -0.009 0.000 0.246 99 V C 2.390 178.284 176.094 -0.332 0.000 1.049 99 V CA 1.811 63.918 62.300 -0.321 0.000 1.024 99 V CB -0.440 31.098 31.823 -0.475 0.000 0.648 99 V HN 0.322 nan 8.190 nan 0.000 0.447 100 L N 0.520 121.510 121.223 -0.389 0.000 2.012 100 L HA -0.217 4.118 4.340 -0.009 0.000 0.210 100 L C 2.675 179.543 176.870 -0.004 0.000 1.073 100 L CA 2.383 57.093 54.840 -0.217 0.000 0.748 100 L CB -0.545 41.267 42.059 -0.411 0.000 0.891 100 L HN 0.628 nan 8.230 nan 0.000 0.431 101 T N -4.463 110.069 114.554 -0.036 0.000 3.118 101 T HA -0.072 4.272 4.350 -0.009 0.000 0.260 101 T C 1.870 176.579 174.700 0.016 0.000 1.139 101 T CA 0.718 62.817 62.100 -0.001 0.000 1.085 101 T CB -0.272 68.596 68.868 -0.002 0.000 0.934 101 T HN 0.468 nan 8.240 nan 0.000 0.518 102 S N 0.778 116.500 115.700 0.037 0.000 2.423 102 S HA -0.054 4.411 4.470 -0.009 0.000 0.231 102 S C 0.844 175.487 174.600 0.072 0.000 1.014 102 S CA 0.787 59.018 58.200 0.052 0.000 0.965 102 S CB -0.137 63.101 63.200 0.062 0.000 0.785 102 S HN 0.508 nan 8.310 nan 0.000 0.495 103 D N -0.458 120.011 120.400 0.115 0.000 3.036 103 D HA 0.189 4.824 4.640 -0.009 0.000 0.244 103 D C 0.271 176.529 176.300 -0.071 0.000 1.337 103 D CA -0.301 53.682 54.000 -0.028 0.000 0.829 103 D CB 0.269 40.975 40.800 -0.156 0.000 1.478 103 D HN 0.174 nan 8.370 nan 0.000 0.570 104 I N 1.656 122.216 120.570 -0.017 0.000 2.315 104 I HA -0.216 3.949 4.170 -0.009 0.000 0.251 104 I C 1.861 177.937 176.117 -0.069 0.000 1.125 104 I CA 1.820 63.108 61.300 -0.021 0.000 1.392 104 I CB 0.193 38.169 38.000 -0.040 0.000 1.065 104 I HN 0.301 nan 8.210 nan 0.000 0.424 105 E N -0.581 119.560 120.200 -0.098 0.000 2.208 105 E HA -0.212 4.133 4.350 -0.009 0.000 0.193 105 E C 2.223 178.732 176.600 -0.151 0.000 0.988 105 E CA 0.593 56.941 56.400 -0.086 0.000 0.828 105 E CB -0.105 29.565 29.700 -0.049 0.000 0.763 105 E HN 0.480 nan 8.360 nan 0.000 0.478 106 R N -0.015 120.284 120.500 -0.335 0.000 2.100 106 R HA 0.023 4.358 4.340 -0.009 0.000 0.220 106 R C 0.451 176.403 176.300 -0.581 0.000 1.091 106 R CA 0.406 56.171 56.100 -0.560 0.000 0.986 106 R CB 0.227 29.936 30.300 -0.984 0.000 0.888 106 R HN -0.061 nan 8.270 nan 0.000 0.444 110 I N -0.272 120.452 120.570 0.257 0.000 2.512 110 I HA 0.006 4.171 4.170 -0.009 0.000 0.247 110 I C 1.928 178.282 176.117 0.394 0.000 1.094 110 I CA 0.915 62.415 61.300 0.334 0.000 1.427 110 I CB -0.750 37.521 38.000 0.452 0.000 1.149 110 I HN -0.231 nan 8.210 nan 0.000 0.438 111 V N -0.216 119.924 119.914 0.376 0.000 2.871 111 V HA -0.142 3.972 4.120 -0.009 0.000 0.256 111 V C 1.146 177.504 176.094 0.440 0.000 1.082 111 V CA 1.101 63.645 62.300 0.406 0.000 1.105 111 V CB -0.720 31.296 31.823 0.322 0.000 0.713 111 V HN 0.288 nan 8.190 nan 0.000 0.473 112 Y N 0.672 121.090 120.300 0.197 0.000 3.072 112 Y HA 0.469 5.014 4.550 -0.009 0.000 0.314 112 Y C 1.055 177.016 175.900 0.102 0.000 1.446 112 Y CA -0.928 57.261 58.100 0.148 0.000 1.055 112 Y CB 0.662 39.198 38.460 0.128 0.000 1.365 112 Y HN 0.067 nan 8.280 nan 0.000 0.657 113 T N 1.682 116.080 114.554 -0.261 0.000 2.930 113 T HA 0.185 4.530 4.350 -0.009 0.000 0.306 113 T C -2.120 172.562 174.700 -0.030 0.000 1.045 113 T CA -1.011 60.970 62.100 -0.198 0.000 1.134 113 T CB 1.127 69.821 68.868 -0.290 0.000 0.961 113 T HN 0.505 nan 8.240 nan 0.000 0.545 114 P HA 0.085 nan 4.420 nan 0.000 0.245 114 P C 1.288 178.560 177.300 -0.047 0.000 1.199 114 P CA 0.185 63.242 63.100 -0.071 0.000 0.807 114 P CB -0.018 31.636 31.700 -0.076 0.000 1.002 115 T N 0.517 115.071 114.554 0.001 0.000 2.778 115 T HA -0.120 4.224 4.350 -0.009 0.000 0.269 115 T C 1.828 176.478 174.700 -0.084 0.000 1.050 115 T CA 1.126 63.224 62.100 -0.003 0.000 1.137 115 T CB -1.070 67.854 68.868 0.094 0.000 0.860 115 T HN -0.074 nan 8.240 nan 0.000 0.468 116 V N 1.337 121.229 119.914 -0.037 0.000 2.720 116 V HA -0.019 4.095 4.120 -0.009 0.000 0.256 116 V C 2.397 178.416 176.094 -0.125 0.000 1.082 116 V CA 1.954 64.210 62.300 -0.072 0.000 1.101 116 V CB -0.881 30.970 31.823 0.047 0.000 0.693 116 V HN 0.593 nan 8.190 nan 0.000 0.479 117 G N -0.911 107.825 108.800 -0.107 0.000 2.396 117 G HA2 -0.150 3.805 3.960 -0.009 0.000 0.214 117 G HA3 -0.150 3.805 3.960 -0.009 0.000 0.214 117 G C 1.529 176.390 174.900 -0.064 0.000 1.166 117 G CA 0.808 45.855 45.100 -0.087 0.000 0.793 117 G HN 0.475 nan 8.290 nan 0.000 0.533 118 L N 0.584 121.771 121.223 -0.060 0.000 2.046 118 L HA -0.008 4.327 4.340 -0.009 0.000 0.208 118 L C 3.184 180.047 176.870 -0.011 0.000 1.077 118 L CA 1.488 56.331 54.840 0.005 0.000 0.747 118 L CB -0.302 41.744 42.059 -0.023 0.000 0.896 118 L HN 0.306 nan 8.230 nan 0.000 0.432 119 A N -0.665 122.019 122.820 -0.226 0.000 1.858 119 A HA -0.268 4.047 4.320 -0.009 0.000 0.216 119 A C 2.360 179.909 177.584 -0.058 0.000 1.190 119 A CA 1.874 53.687 52.037 -0.373 0.000 0.617 119 A CB -1.377 16.940 19.000 -1.138 0.000 0.827 119 A HN 0.627 nan 8.150 nan 0.000 0.443 120 C N -0.734 118.527 119.300 -0.066 0.000 2.401 120 C HA -0.179 4.276 4.460 -0.009 0.000 0.276 120 C C 2.888 177.876 174.990 -0.003 0.000 1.233 120 C CA 1.329 60.321 59.018 -0.044 0.000 1.753 120 C CB -1.577 26.112 27.740 -0.085 0.000 2.029 120 C HN 0.677 nan 8.230 nan 0.000 0.478 121 Q N -0.924 118.859 119.800 -0.027 0.000 2.226 121 Q HA -0.125 4.210 4.340 -0.009 0.000 0.204 121 Q C 0.905 176.703 176.000 -0.336 0.000 0.975 121 Q CA 1.042 56.772 55.803 -0.121 0.000 0.866 121 Q CB -0.107 28.525 28.738 -0.177 0.000 0.915 121 Q HN 0.807 nan 8.270 nan 0.000 0.440 122 H N -1.895 117.136 119.070 -0.065 0.000 2.510 122 H HA 0.055 4.605 4.556 -0.009 0.000 0.266 122 H C 0.298 175.477 175.328 -0.249 0.000 1.146 122 H CA -0.308 55.671 56.048 -0.116 0.000 0.993 122 H CB 0.372 30.101 29.762 -0.055 0.000 1.727 122 H HN 0.231 nan 8.280 nan 0.000 0.590 123 Y N 2.133 122.071 120.300 -0.604 0.000 2.114 123 Y HA -0.236 4.308 4.550 -0.009 0.000 0.282 123 Y C 2.584 178.260 175.900 -0.373 0.000 1.165 123 Y CA 2.125 59.925 58.100 -0.500 0.000 1.148 123 Y CB -0.466 37.668 38.460 -0.544 0.000 0.972 123 Y HN 0.340 nan 8.280 nan 0.000 0.504 124 G N -0.146 108.252 108.800 -0.670 0.000 2.469 124 G HA2 -0.291 3.663 3.960 -0.009 0.000 0.219 124 G HA3 -0.291 3.663 3.960 -0.009 0.000 0.219 124 G C 1.830 176.725 174.900 -0.009 0.000 1.150 124 G CA 1.107 46.151 45.100 -0.093 0.000 0.763 124 G HN 0.469 nan 8.290 nan 0.000 0.561 125 L N 0.305 121.522 121.223 -0.009 0.000 2.044 125 L HA 0.048 4.383 4.340 -0.009 0.000 0.205 125 L C 3.211 180.093 176.870 0.020 0.000 1.075 125 L CA 1.368 56.231 54.840 0.038 0.000 0.747 125 L CB -0.323 41.780 42.059 0.073 0.000 0.903 125 L HN 0.330 nan 8.230 nan 0.000 0.435 126 A N -0.678 122.137 122.820 -0.007 0.000 2.119 126 A HA -0.163 4.152 4.320 -0.009 0.000 0.217 126 A C 0.928 178.469 177.584 -0.072 0.000 1.153 126 A CA -0.057 51.977 52.037 -0.005 0.000 0.692 126 A CB -0.651 18.391 19.000 0.071 0.000 0.799 126 A HN 0.343 nan 8.150 nan 0.000 0.458 127 F N 0.668 120.456 119.950 -0.270 0.000 2.623 127 F HA 0.090 4.611 4.527 -0.010 0.000 0.383 127 F C 1.400 177.109 175.800 -0.152 0.000 1.077 127 F CA 0.691 58.521 58.000 -0.283 0.000 1.268 127 F CB 0.579 39.421 39.000 -0.264 0.000 1.053 127 F HN 0.081 nan 8.300 nan 0.000 0.571 128 R N 3.472 123.657 120.500 -0.526 0.000 4.480 128 R HA 0.285 4.620 4.340 -0.009 0.000 0.131 128 R C -0.229 175.866 176.300 -0.342 0.000 1.015 128 R CA -0.149 55.789 56.100 -0.270 0.000 0.941 128 R CB 0.130 30.293 30.300 -0.229 0.000 1.426 128 R HN 0.500 nan 8.270 nan 0.000 0.435 129 R N 2.183 122.403 120.500 -0.466 0.000 2.664 129 R HA 0.449 4.784 4.340 -0.009 0.000 0.286 129 R C -2.230 173.775 176.300 -0.492 0.000 0.967 129 R CA -1.690 54.218 56.100 -0.320 0.000 0.933 129 R CB 1.487 31.673 30.300 -0.190 0.000 1.146 129 R HN 0.143 nan 8.270 nan 0.000 0.468 130 P HA 0.190 nan 4.420 nan 0.000 0.274 130 P C -1.135 176.243 177.300 0.129 0.000 1.237 130 P CA -0.439 62.725 63.100 0.106 0.000 0.793 130 P CB 1.154 33.085 31.700 0.385 0.000 0.977 131 R N 0.115 120.797 120.500 0.303 0.000 2.535 131 R HA 0.536 4.871 4.340 -0.009 0.000 0.274 131 R C -0.602 175.845 176.300 0.245 0.000 1.090 131 R CA 0.143 56.382 56.100 0.232 0.000 0.930 131 R CB 1.088 31.455 30.300 0.112 0.000 1.223 131 R HN 0.925 nan 8.270 nan 0.000 0.441 132 G N 2.362 111.372 108.800 0.351 0.000 2.655 132 G HA2 -0.118 3.837 3.960 -0.009 0.000 0.680 132 G HA3 -0.118 3.837 3.960 -0.009 0.000 0.680 132 G C -1.738 173.263 174.900 0.169 0.000 1.302 132 G CA -0.501 44.675 45.100 0.126 0.000 0.872 132 G HN 0.563 nan 8.290 nan 0.000 0.540 133 L N -0.167 120.955 121.223 -0.168 0.000 2.296 133 L HA 0.772 5.107 4.340 -0.009 0.000 0.286 133 L C -0.740 176.033 176.870 -0.162 0.000 1.023 133 L CA -0.992 53.845 54.840 -0.005 0.000 0.812 133 L CB 0.847 42.848 42.059 -0.098 0.000 1.223 133 L HN 0.448 nan 8.230 nan 0.000 0.421 134 F N 5.861 125.848 119.950 0.062 0.000 2.332 134 F HA 0.460 4.980 4.527 -0.011 0.000 0.368 134 F C 0.187 175.981 175.800 -0.010 0.000 1.110 134 F CA -0.409 57.596 58.000 0.008 0.000 1.087 134 F CB 1.000 40.019 39.000 0.031 0.000 1.235 134 F HN 0.193 nan 8.300 nan 0.000 0.470 135 I N 2.905 123.513 120.570 0.063 0.000 2.377 135 I HA 0.344 4.509 4.170 -0.009 0.000 0.293 135 I C 0.127 176.237 176.117 -0.011 0.000 0.987 135 I CA -0.323 60.989 61.300 0.020 0.000 1.185 135 I CB 1.801 39.765 38.000 -0.060 0.000 1.341 135 I HN 0.467 nan 8.210 nan 0.000 0.455 136 T N 5.517 120.081 114.554 0.017 0.000 2.943 136 T HA 0.211 4.556 4.350 -0.009 0.000 0.284 136 T C 1.011 175.681 174.700 -0.051 0.000 1.015 136 T CA -0.352 61.733 62.100 -0.023 0.000 1.042 136 T CB 1.861 70.742 68.868 0.021 0.000 1.055 136 T HN 0.515 nan 8.240 nan 0.000 0.500 137 I N 1.375 121.860 120.570 -0.142 0.000 2.567 137 I HA -0.125 4.040 4.170 -0.009 0.000 0.257 137 I C 1.560 177.658 176.117 -0.032 0.000 1.184 137 I CA 1.695 62.930 61.300 -0.108 0.000 1.451 137 I CB -0.245 37.683 38.000 -0.121 0.000 1.089 137 I HN 0.600 nan 8.210 nan 0.000 0.441 138 H N -0.029 119.092 119.070 0.084 0.000 2.547 138 H HA 0.172 4.723 4.556 -0.009 0.000 0.266 138 H C 0.686 176.062 175.328 0.080 0.000 0.988 138 H CA 0.574 56.666 56.048 0.073 0.000 1.147 138 H CB -0.281 29.516 29.762 0.059 0.000 1.365 138 H HN 0.447 nan 8.280 nan 0.000 0.589 139 D N 0.746 121.252 120.400 0.175 0.000 2.388 139 D HA 0.008 4.642 4.640 -0.009 0.000 0.221 139 D C 0.649 177.068 176.300 0.198 0.000 1.133 139 D CA -0.150 53.957 54.000 0.179 0.000 0.831 139 D CB 0.693 41.574 40.800 0.135 0.000 0.962 139 D HN 0.170 nan 8.370 nan 0.000 0.502 140 R N 0.183 120.777 120.500 0.158 0.000 2.504 140 R HA 0.150 4.485 4.340 -0.009 0.000 0.291 140 R C 1.153 177.502 176.300 0.082 0.000 0.974 140 R CA 1.138 57.300 56.100 0.104 0.000 1.077 140 R CB 0.111 30.464 30.300 0.088 0.000 0.926 140 R HN 0.255 nan 8.270 nan 0.000 0.407 141 G N 3.154 111.943 108.800 -0.018 0.000 2.175 141 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.244 141 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.244 141 G C 0.252 174.872 174.900 -0.466 0.000 0.982 141 G CA 0.106 45.075 45.100 -0.218 0.000 0.641 141 G HN 0.793 nan 8.290 nan 0.000 0.527 142 H N -0.819 118.272 119.070 0.035 0.000 3.007 142 H HA 0.310 4.860 4.556 -0.009 0.000 0.251 142 H C 2.229 177.579 175.328 0.038 0.000 1.188 142 H CA 0.066 56.134 56.048 0.034 0.000 1.017 142 H CB 0.301 30.087 29.762 0.040 0.000 1.805 142 H HN 0.404 nan 8.280 nan 0.000 0.659 143 I N 0.984 121.619 120.570 0.108 0.000 2.179 143 I HA -0.236 3.929 4.170 -0.009 0.000 0.242 143 I C 2.758 178.907 176.117 0.054 0.000 1.088 143 I CA 1.330 62.687 61.300 0.096 0.000 1.357 143 I CB -0.122 37.935 38.000 0.096 0.000 1.051 143 I HN 0.172 nan 8.210 nan 0.000 0.409 144 A N 0.269 123.095 122.820 0.009 0.000 1.892 144 A HA -0.159 4.156 4.320 -0.009 0.000 0.218 144 A C 1.702 179.293 177.584 0.010 0.000 1.188 144 A CA 1.916 53.935 52.037 -0.029 0.000 0.631 144 A CB -1.188 17.786 19.000 -0.043 0.000 0.822 144 A HN 0.411 nan 8.150 nan 0.000 0.447 148 Q N 0.606 120.482 119.800 0.127 0.000 2.172 148 Q HA -0.037 4.297 4.340 -0.009 0.000 0.200 148 Q C 1.887 177.977 176.000 0.149 0.000 0.964 148 Q CA 1.694 57.570 55.803 0.123 0.000 0.855 148 Q CB -0.033 28.751 28.738 0.076 0.000 0.918 148 Q HN 0.362 nan 8.270 nan 0.000 0.444 149 S N 0.185 115.981 115.700 0.161 0.000 2.465 149 S HA -0.121 4.344 4.470 -0.009 0.000 0.241 149 S C 0.176 174.883 174.600 0.179 0.000 1.000 149 S CA 0.372 58.661 58.200 0.148 0.000 0.964 149 S CB -0.147 63.147 63.200 0.157 0.000 0.763 149 S HN 0.428 nan 8.310 nan 0.000 0.512 150 W N 4.331 125.673 121.300 0.070 0.000 2.345 150 W HA 0.140 4.803 4.660 0.004 0.000 0.308 150 W C -1.949 174.591 176.519 0.036 0.000 1.273 150 W CA -2.401 54.981 57.345 0.062 0.000 1.243 150 W CB 0.790 30.303 29.460 0.088 0.000 1.260 150 W HN 0.124 nan 8.180 nan 0.000 0.509 151 P HA -0.257 nan 4.420 nan 0.000 0.216 151 P C -0.023 177.191 177.300 -0.144 0.000 1.167 151 P CA 1.754 64.683 63.100 -0.285 0.000 0.914 151 P CB 0.212 31.662 31.700 -0.417 0.000 0.793 152 E N 0.005 120.110 120.200 -0.159 0.000 2.384 152 E HA 0.112 4.457 4.350 -0.009 0.000 0.266 152 E C 1.166 177.885 176.600 0.198 0.000 1.012 152 E CA 0.309 56.704 56.400 -0.008 0.000 0.901 152 E CB 0.165 29.839 29.700 -0.043 0.000 0.967 152 E HN 0.223 nan 8.360 nan 0.000 0.435 153 S N 0.982 116.753 115.700 0.119 0.000 2.539 153 S HA 0.134 4.599 4.470 -0.009 0.000 0.221 153 S C 0.397 175.115 174.600 0.196 0.000 0.987 153 S CA -0.537 57.792 58.200 0.216 0.000 0.929 153 S CB 0.575 63.856 63.200 0.136 0.000 0.832 153 S HN 0.236 nan 8.310 nan 0.000 0.492 154 V N 2.368 122.305 119.914 0.039 0.000 2.289 154 V HA 0.585 4.699 4.120 -0.009 0.000 0.272 154 V C -1.630 174.362 176.094 -0.170 0.000 1.026 154 V CA -0.922 61.369 62.300 -0.016 0.000 0.807 154 V CB 0.475 32.303 31.823 0.007 0.000 1.044 154 V HN 0.319 nan 8.190 nan 0.000 0.443 155 I N 5.919 126.236 120.570 -0.423 0.000 2.441 155 I HA 0.536 4.701 4.170 -0.009 0.000 0.295 155 I C 0.873 176.805 176.117 -0.308 0.000 0.994 155 I CA 0.169 61.145 61.300 -0.539 0.000 1.144 155 I CB 2.132 39.426 38.000 -1.176 0.000 1.314 155 I HN 0.473 nan 8.210 nan 0.000 0.445 156 K N 4.134 124.436 120.400 -0.164 0.000 2.380 156 K HA 0.611 4.926 4.320 -0.009 0.000 0.198 156 K C -0.216 176.376 176.600 -0.014 0.000 1.070 156 K CA 0.041 56.296 56.287 -0.053 0.000 1.040 156 K CB 1.061 33.561 32.500 0.000 0.000 0.903 156 K HN 0.616 nan 8.250 nan 0.000 0.549 157 A N 1.353 124.139 122.820 -0.056 0.000 2.547 157 A HA 0.696 5.011 4.320 -0.009 0.000 0.297 157 A C -1.424 176.078 177.584 -0.136 0.000 1.056 157 A CA -0.657 51.379 52.037 -0.002 0.000 0.688 157 A CB 1.268 20.371 19.000 0.171 0.000 1.282 157 A HN 0.094 nan 8.150 nan 0.000 0.400 158 I N 1.321 121.817 120.570 -0.123 0.000 2.619 158 I HA 0.463 4.628 4.170 -0.009 0.000 0.292 158 I C -1.071 174.930 176.117 -0.194 0.000 1.100 158 I CA -0.990 60.195 61.300 -0.192 0.000 1.043 158 I CB 2.451 40.361 38.000 -0.149 0.000 1.239 158 I HN 0.324 nan 8.210 nan 0.000 0.420 159 V N 6.455 126.220 119.914 -0.248 0.000 2.326 159 V HA 0.370 4.485 4.120 -0.009 0.000 0.281 159 V C -0.119 175.844 176.094 -0.218 0.000 1.015 159 V CA -0.631 61.525 62.300 -0.239 0.000 0.823 159 V CB 1.685 33.342 31.823 -0.277 0.000 1.009 159 V HN 0.489 nan 8.190 nan 0.000 0.436 160 V N 2.219 122.005 119.914 -0.213 0.000 2.732 160 V HA 0.958 5.073 4.120 -0.009 0.000 0.310 160 V C -0.212 175.861 176.094 -0.035 0.000 1.053 160 V CA -0.295 61.891 62.300 -0.191 0.000 0.957 160 V CB 1.854 33.522 31.823 -0.258 0.000 1.018 160 V HN 0.753 nan 8.190 nan 0.000 0.452 161 T N 0.947 115.380 114.554 -0.202 0.000 2.868 161 T HA 0.505 4.850 4.350 -0.009 0.000 0.306 161 T C -0.666 173.632 174.700 -0.670 0.000 1.224 161 T CA 0.259 62.089 62.100 -0.450 0.000 1.012 161 T CB 1.978 70.668 68.868 -0.296 0.000 1.221 161 T HN 1.070 nan 8.240 nan 0.000 0.499 162 D N 0.374 120.170 120.400 -1.006 0.000 2.469 162 D HA 0.271 4.906 4.640 -0.009 0.000 0.215 162 D C 1.400 177.485 176.300 -0.358 0.000 1.154 162 D CA 0.585 54.243 54.000 -0.571 0.000 0.832 162 D CB -0.214 40.305 40.800 -0.469 0.000 1.008 162 D HN 1.076 nan 8.370 nan 0.000 0.506 163 G N 1.182 109.763 108.800 -0.364 0.000 2.187 163 G HA2 -0.434 3.521 3.960 -0.009 0.000 0.261 163 G HA3 -0.434 3.521 3.960 -0.009 0.000 0.261 163 G C 0.766 175.569 174.900 -0.161 0.000 1.000 163 G CA 0.728 45.701 45.100 -0.212 0.000 0.718 163 G HN 0.506 nan 8.290 nan 0.000 0.519 164 E N -0.668 119.424 120.200 -0.181 0.000 2.216 164 E HA 0.017 4.362 4.350 -0.009 0.000 0.192 164 E C 1.597 178.151 176.600 -0.076 0.000 0.988 164 E CA 0.455 56.788 56.400 -0.112 0.000 0.834 164 E CB 0.062 29.707 29.700 -0.092 0.000 0.772 164 E HN 0.224 nan 8.360 nan 0.000 0.479 165 R N 1.406 121.863 120.500 -0.072 0.000 2.644 165 R HA 0.177 4.511 4.340 -0.009 0.000 0.271 165 R C -1.282 174.989 176.300 -0.049 0.000 1.687 165 R CA -0.483 55.592 56.100 -0.041 0.000 1.655 165 R CB 0.076 30.372 30.300 -0.007 0.000 1.285 165 R HN 0.091 nan 8.270 nan 0.000 0.643 166 I N 5.650 126.183 120.570 -0.062 0.000 2.329 166 I HA 0.095 4.260 4.170 -0.009 0.000 0.295 166 I C 1.444 177.527 176.117 -0.057 0.000 1.109 166 I CA 0.161 61.421 61.300 -0.067 0.000 1.297 166 I CB -0.675 37.282 38.000 -0.073 0.000 1.433 166 I HN 0.527 nan 8.210 nan 0.000 0.509 167 L N 4.470 125.660 121.223 -0.054 0.000 7.382 167 L HA -0.276 4.058 4.340 -0.009 0.000 0.055 167 L C 1.350 178.200 176.870 -0.033 0.000 1.434 167 L CA 1.136 55.946 54.840 -0.051 0.000 1.563 167 L CB -1.318 40.699 42.059 -0.070 0.000 2.813 167 L HN 0.671 nan 8.230 nan 0.000 1.135 168 G N -0.190 108.592 108.800 -0.029 0.000 3.440 168 G HA2 0.449 4.404 3.960 -0.009 0.000 0.263 168 G HA3 0.449 4.404 3.960 -0.009 0.000 0.263 168 G C 0.846 175.732 174.900 -0.023 0.000 1.236 168 G CA -0.093 44.995 45.100 -0.019 0.000 0.927 168 G HN 0.343 nan 8.290 nan 0.000 0.530 169 L N -0.254 120.951 121.223 -0.031 0.000 2.607 169 L HA 0.315 4.650 4.340 -0.009 0.000 0.228 169 L C 1.590 178.438 176.870 -0.036 0.000 1.123 169 L CA 0.346 55.167 54.840 -0.032 0.000 0.890 169 L CB -0.363 41.674 42.059 -0.036 0.000 1.103 169 L HN 0.376 nan 8.230 nan 0.000 0.468 170 G N 0.798 109.576 108.800 -0.037 0.000 2.568 170 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.222 170 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.222 170 G C -0.603 174.264 174.900 -0.054 0.000 1.321 170 G CA -0.321 44.754 45.100 -0.042 0.000 0.893 170 G HN 0.192 nan 8.290 nan 0.000 0.569 171 D N 1.028 121.389 120.400 -0.065 0.000 2.359 171 D HA 0.339 4.974 4.640 -0.009 0.000 0.250 171 D C 1.381 177.627 176.300 -0.090 0.000 1.264 171 D CA -0.061 53.890 54.000 -0.082 0.000 0.911 171 D CB 0.166 40.910 40.800 -0.092 0.000 1.056 171 D HN 0.378 nan 8.370 nan 0.000 0.499 172 L N 3.342 124.525 121.223 -0.067 0.000 2.700 172 L HA 0.233 4.568 4.340 -0.009 0.000 0.234 172 L C 1.709 178.574 176.870 -0.009 0.000 1.156 172 L CA -0.135 54.685 54.840 -0.033 0.000 0.946 172 L CB -0.170 41.907 42.059 0.031 0.000 1.216 172 L HN 0.586 nan 8.230 nan 0.000 0.493 173 G N 0.136 108.911 108.800 -0.042 0.000 2.602 173 G HA2 -0.441 3.514 3.960 -0.009 0.000 0.306 173 G HA3 -0.441 3.514 3.960 -0.009 0.000 0.306 173 G C 0.978 175.931 174.900 0.090 0.000 1.301 173 G CA 0.244 45.363 45.100 0.033 0.000 0.974 173 G HN 0.278 nan 8.290 nan 0.000 0.547 174 C N 0.143 119.541 119.300 0.164 0.000 2.430 174 C HA 0.097 4.552 4.460 -0.009 0.000 0.288 174 C C 2.386 177.508 174.990 0.220 0.000 1.448 174 C CA 1.433 60.513 59.018 0.102 0.000 1.784 174 C CB -1.907 25.795 27.740 -0.064 0.000 1.776 174 C HN 0.479 nan 8.230 nan 0.000 0.547 175 Y N 0.261 120.617 120.300 0.094 0.000 2.616 175 Y HA 0.063 4.607 4.550 -0.009 0.000 0.296 175 Y C 1.944 177.662 175.900 -0.304 0.000 1.154 175 Y CA -0.148 57.948 58.100 -0.007 0.000 1.325 175 Y CB -0.223 38.315 38.460 0.131 0.000 1.007 175 Y HN 0.494 nan 8.280 nan 0.000 0.542 179 I N 2.137 122.655 120.570 -0.087 0.000 2.133 179 I HA 0.001 4.165 4.170 -0.009 0.000 0.238 179 I C -0.143 175.964 176.117 -0.017 0.000 1.074 179 I CA 1.233 62.509 61.300 -0.041 0.000 1.342 179 I CB -1.790 36.158 38.000 -0.086 0.000 1.053 179 I HN 0.010 nan 8.210 nan 0.000 0.404 180 P HA -0.123 nan 4.420 nan 0.000 0.216 180 P C 2.212 179.483 177.300 -0.048 0.000 1.150 180 P CA 1.199 64.235 63.100 -0.106 0.000 0.843 180 P CB 0.012 31.611 31.700 -0.168 0.000 0.787 181 V N -0.355 119.563 119.914 0.006 0.000 2.407 181 V HA -0.169 3.946 4.120 -0.009 0.000 0.248 181 V C 2.532 178.723 176.094 0.160 0.000 1.055 181 V CA 2.500 64.846 62.300 0.078 0.000 1.049 181 V CB -1.777 30.119 31.823 0.121 0.000 0.662 181 V HN 0.194 nan 8.190 nan 0.000 0.455 182 G N -0.541 108.382 108.800 0.206 0.000 2.394 182 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.215 182 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.215 182 G C 1.660 176.770 174.900 0.351 0.000 1.165 182 G CA 0.353 45.652 45.100 0.330 0.000 0.784 182 G HN 0.327 nan 8.290 nan 0.000 0.535 183 K N 0.419 120.976 120.400 0.261 0.000 2.032 183 K HA 0.017 4.332 4.320 -0.009 0.000 0.209 183 K C 2.510 179.307 176.600 0.328 0.000 1.048 183 K CA 0.747 57.169 56.287 0.225 0.000 0.927 183 K CB -0.769 31.666 32.500 -0.108 0.000 0.712 183 K HN 0.334 nan 8.250 nan 0.000 0.441 184 L N 0.512 121.784 121.223 0.082 0.000 2.131 184 L HA -0.140 4.195 4.340 -0.009 0.000 0.210 184 L C 2.534 179.551 176.870 0.245 0.000 1.092 184 L CA 0.978 55.823 54.840 0.008 0.000 0.759 184 L CB -0.593 41.394 42.059 -0.121 0.000 0.903 184 L HN 0.120 nan 8.230 nan 0.000 0.435 185 A N 0.266 123.263 122.820 0.296 0.000 1.940 185 A HA -0.176 4.139 4.320 -0.009 0.000 0.219 185 A C 2.177 179.938 177.584 0.294 0.000 1.176 185 A CA 1.520 53.791 52.037 0.391 0.000 0.631 185 A CB -0.573 18.641 19.000 0.357 0.000 0.814 185 A HN 0.424 nan 8.150 nan 0.000 0.446 186 L N -2.825 118.537 121.223 0.232 0.000 2.341 186 L HA -0.043 4.291 4.340 -0.009 0.000 0.214 186 L C 2.363 179.307 176.870 0.125 0.000 1.115 186 L CA 0.495 55.384 54.840 0.082 0.000 0.820 186 L CB -0.572 41.428 42.059 -0.098 0.000 0.944 186 L HN 0.343 nan 8.230 nan 0.000 0.452 187 Y N 1.278 121.644 120.300 0.110 0.000 2.151 187 Y HA -0.273 4.272 4.550 -0.008 0.000 0.284 187 Y C 2.809 178.672 175.900 -0.062 0.000 1.166 187 Y CA 1.996 60.139 58.100 0.071 0.000 1.163 187 Y CB -0.592 37.934 38.460 0.110 0.000 0.974 187 Y HN 0.112 nan 8.280 nan 0.000 0.511 188 T N -0.905 113.679 114.554 0.050 0.000 2.814 188 T HA -0.009 4.336 4.350 -0.009 0.000 0.254 188 T C 2.171 176.787 174.700 -0.140 0.000 1.037 188 T CA 1.046 63.014 62.100 -0.220 0.000 1.143 188 T CB -0.612 67.809 68.868 -0.744 0.000 0.866 188 T HN 0.335 nan 8.240 nan 0.000 0.431 189 A N 0.349 123.157 122.820 -0.020 0.000 1.933 189 A HA -0.084 4.230 4.320 -0.009 0.000 0.218 189 A C 2.435 179.984 177.584 -0.059 0.000 1.175 189 A CA 1.487 53.528 52.037 0.006 0.000 0.628 189 A CB -0.960 18.057 19.000 0.028 0.000 0.814 189 A HN 0.644 nan 8.150 nan 0.000 0.444 190 C N -2.513 116.723 119.300 -0.108 0.000 2.700 190 C HA 0.369 4.824 4.460 -0.009 0.000 0.297 190 C C 2.663 177.553 174.990 -0.167 0.000 1.293 190 C CA 0.047 58.964 59.018 -0.169 0.000 1.756 190 C CB -0.521 27.049 27.740 -0.283 0.000 2.210 190 C HN 0.650 nan 8.230 nan 0.000 0.553 191 G N -0.433 108.272 108.800 -0.159 0.000 2.608 191 G HA2 0.403 4.358 3.960 -0.009 0.000 0.210 191 G HA3 0.403 4.358 3.960 -0.009 0.000 0.210 191 G C 1.263 176.103 174.900 -0.100 0.000 1.139 191 G CA 0.990 45.995 45.100 -0.158 0.000 0.812 191 G HN 0.913 nan 8.290 nan 0.000 0.529 192 G N -0.813 107.943 108.800 -0.074 0.000 2.141 192 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.231 192 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.231 192 G C 0.220 175.109 174.900 -0.019 0.000 0.984 192 G CA 0.072 45.156 45.100 -0.027 0.000 0.660 192 G HN 0.731 nan 8.290 nan 0.000 0.525 193 V N 1.277 121.164 119.914 -0.044 0.000 2.715 193 V HA 0.245 4.360 4.120 -0.009 0.000 0.299 193 V C 1.124 177.174 176.094 -0.073 0.000 1.054 193 V CA -0.086 62.211 62.300 -0.005 0.000 1.077 193 V CB 1.225 33.106 31.823 0.097 0.000 0.972 193 V HN 0.338 nan 8.190 nan 0.000 0.484 194 K N 5.934 126.324 120.400 -0.017 0.000 2.416 194 K HA 0.125 4.440 4.320 -0.009 0.000 0.283 194 K C -1.708 174.823 176.600 -0.115 0.000 1.037 194 K CA -1.118 55.139 56.287 -0.049 0.000 0.995 194 K CB 0.608 33.185 32.500 0.127 0.000 0.938 194 K HN 0.398 nan 8.250 nan 0.000 0.475 195 P HA -0.192 nan 4.420 nan 0.000 0.216 195 P C 0.822 178.193 177.300 0.117 0.000 1.153 195 P CA 1.276 64.289 63.100 -0.144 0.000 0.858 195 P CB 0.086 31.637 31.700 -0.247 0.000 0.789 196 H N -0.822 118.277 119.070 0.048 0.000 2.543 196 H HA -0.042 4.506 4.556 -0.013 0.000 0.286 196 H C 1.291 176.633 175.328 0.023 0.000 1.037 196 H CA 0.571 56.642 56.048 0.039 0.000 1.250 196 H CB 0.230 29.968 29.762 -0.041 0.000 1.373 196 H HN 0.280 nan 8.280 nan 0.000 0.580 197 Q N -0.578 119.274 119.800 0.088 0.000 2.319 197 Q HA 0.110 4.445 4.340 -0.009 0.000 0.202 197 Q C -0.062 175.899 176.000 -0.066 0.000 0.896 197 Q CA -0.145 55.651 55.803 -0.011 0.000 0.942 197 Q CB 1.047 29.791 28.738 0.010 0.000 1.083 197 Q HN 0.268 nan 8.270 nan 0.000 0.510 198 C N 1.310 120.588 119.300 -0.037 0.000 2.376 198 C HA 0.653 5.108 4.460 -0.009 0.000 0.335 198 C C -0.465 174.430 174.990 -0.159 0.000 1.229 198 C CA -1.094 57.851 59.018 -0.122 0.000 1.867 198 C CB 0.697 28.357 27.740 -0.133 0.000 2.319 198 C HN 0.343 nan 8.230 nan 0.000 0.515 199 L N 6.148 127.182 121.223 -0.314 0.000 2.372 199 L HA 0.636 4.971 4.340 -0.009 0.000 0.273 199 L C -2.604 174.016 176.870 -0.418 0.000 0.989 199 L CA -1.947 52.593 54.840 -0.501 0.000 0.841 199 L CB 1.553 43.139 42.059 -0.790 0.000 1.225 199 L HN 0.448 nan 8.230 nan 0.000 0.414 200 P HA 0.321 nan 4.420 nan 0.000 0.286 200 P C -0.999 176.096 177.300 -0.342 0.000 1.269 200 P CA -0.117 62.814 63.100 -0.282 0.000 0.787 200 P CB 2.142 33.737 31.700 -0.175 0.000 0.920 204 D N 2.366 122.712 120.400 -0.090 0.000 2.339 204 D HA 0.372 5.007 4.640 -0.009 0.000 0.241 204 D C 0.676 176.923 176.300 -0.089 0.000 1.183 204 D CA -0.026 53.934 54.000 -0.066 0.000 0.859 204 D CB 1.867 42.652 40.800 -0.024 0.000 1.067 204 D HN 0.320 nan 8.370 nan 0.000 0.484 205 V N 1.532 121.402 119.914 -0.072 0.000 3.380 205 V HA 0.662 4.777 4.120 -0.009 0.000 0.307 205 V C 0.803 176.818 176.094 -0.130 0.000 1.434 205 V CA 0.383 62.652 62.300 -0.052 0.000 1.075 205 V CB -0.223 31.662 31.823 0.105 0.000 0.954 205 V HN 0.688 nan 8.190 nan 0.000 0.444 206 G N -0.285 108.376 108.800 -0.231 0.000 2.384 206 G HA2 0.302 4.257 3.960 -0.009 0.000 0.668 206 G HA3 0.302 4.257 3.960 -0.009 0.000 0.668 206 G C -0.563 174.226 174.900 -0.186 0.000 1.280 206 G CA -0.020 44.844 45.100 -0.393 0.000 0.992 206 G HN 1.068 nan 8.290 nan 0.000 0.512 207 T N -1.236 113.206 114.554 -0.186 0.000 2.956 207 T HA 0.584 4.928 4.350 -0.009 0.000 0.312 207 T C -0.460 174.147 174.700 -0.155 0.000 1.151 207 T CA 0.118 62.125 62.100 -0.156 0.000 1.024 207 T CB 1.767 70.515 68.868 -0.200 0.000 1.140 207 T HN 0.389 nan 8.240 nan 0.000 0.473 208 D N 2.009 122.331 120.400 -0.129 0.000 2.339 208 D HA 0.078 4.713 4.640 -0.009 0.000 0.217 208 D C 0.478 176.704 176.300 -0.123 0.000 1.050 208 D CA 0.099 54.035 54.000 -0.106 0.000 0.856 208 D CB 0.200 40.952 40.800 -0.080 0.000 0.922 208 D HN 0.448 nan 8.370 nan 0.000 0.518 209 N N 2.192 120.791 118.700 -0.168 0.000 2.406 209 N HA -0.071 4.664 4.740 -0.009 0.000 0.265 209 N C 1.042 176.435 175.510 -0.196 0.000 1.203 209 N CA 0.223 53.165 53.050 -0.180 0.000 0.945 209 N CB 0.728 39.080 38.487 -0.225 0.000 1.165 209 N HN -0.022 nan 8.380 nan 0.000 0.485 210 E N 2.177 122.295 120.200 -0.137 0.000 2.160 210 E HA -0.134 4.210 4.350 -0.009 0.000 0.195 210 E C 1.066 177.585 176.600 -0.136 0.000 0.991 210 E CA 1.269 57.598 56.400 -0.119 0.000 0.810 210 E CB -0.070 29.583 29.700 -0.079 0.000 0.742 210 E HN 0.620 nan 8.360 nan 0.000 0.466 211 T N 1.788 116.258 114.554 -0.141 0.000 2.708 211 T HA -0.083 4.262 4.350 -0.009 0.000 0.266 211 T C 2.137 176.719 174.700 -0.196 0.000 1.037 211 T CA 0.785 62.806 62.100 -0.133 0.000 1.146 211 T CB -0.199 68.603 68.868 -0.109 0.000 0.865 211 T HN 0.096 nan 8.240 nan 0.000 0.435 212 L N 0.463 121.491 121.223 -0.325 0.000 2.046 212 L HA -0.015 4.320 4.340 -0.009 0.000 0.208 212 L C 2.431 178.960 176.870 -0.569 0.000 1.077 212 L CA 0.991 55.484 54.840 -0.577 0.000 0.747 212 L CB -0.601 40.877 42.059 -0.968 0.000 0.896 212 L HN 0.248 nan 8.230 nan 0.000 0.432 213 L N -0.326 120.643 121.223 -0.424 0.000 2.187 213 L HA -0.232 4.102 4.340 -0.009 0.000 0.213 213 L C 2.255 179.047 176.870 -0.130 0.000 1.100 213 L CA 1.385 56.074 54.840 -0.252 0.000 0.765 213 L CB -0.320 41.639 42.059 -0.165 0.000 0.904 213 L HN 0.247 nan 8.230 nan 0.000 0.437 214 K N -1.344 118.982 120.400 -0.122 0.000 2.352 214 K HA 0.017 4.332 4.320 -0.009 0.000 0.194 214 K C 0.388 176.968 176.600 -0.034 0.000 1.038 214 K CA -0.245 56.007 56.287 -0.059 0.000 1.023 214 K CB 0.208 32.677 32.500 -0.051 0.000 0.840 214 K HN 0.054 nan 8.250 nan 0.000 0.519 215 D N 2.526 122.894 120.400 -0.054 0.000 2.434 215 D HA -0.021 4.614 4.640 -0.009 0.000 0.252 215 D C -1.478 174.863 176.300 0.068 0.000 1.185 215 D CA -1.640 52.369 54.000 0.015 0.000 0.886 215 D CB 1.278 42.093 40.800 0.025 0.000 1.148 215 D HN 0.005 nan 8.370 nan 0.000 0.483 216 P HA -0.066 nan 4.420 nan 0.000 0.230 216 P C 1.287 178.641 177.300 0.090 0.000 1.158 216 P CA 0.530 63.670 63.100 0.066 0.000 0.769 216 P CB 0.405 32.133 31.700 0.047 0.000 0.807 217 L N -2.502 118.807 121.223 0.144 0.000 2.607 217 L HA 0.161 4.496 4.340 -0.009 0.000 0.228 217 L C 1.068 178.103 176.870 0.275 0.000 1.123 217 L CA -0.588 54.358 54.840 0.177 0.000 0.890 217 L CB -0.524 41.656 42.059 0.203 0.000 1.103 217 L HN -0.098 nan 8.230 nan 0.000 0.468 218 Y N 2.168 122.516 120.300 0.080 0.000 2.712 218 Y HA -0.091 4.455 4.550 -0.007 0.000 0.333 218 Y C 1.293 177.180 175.900 -0.022 0.000 1.225 218 Y CA 0.004 58.068 58.100 -0.060 0.000 1.499 218 Y CB 0.541 38.863 38.460 -0.231 0.000 1.288 218 Y HN 0.116 nan 8.280 nan 0.000 0.575 219 I N 2.232 122.453 120.570 -0.582 0.000 4.018 219 I HA 0.470 4.635 4.170 -0.009 0.000 0.337 219 I C 0.873 176.555 176.117 -0.725 0.000 1.327 219 I CA 0.031 61.010 61.300 -0.536 0.000 1.100 219 I CB -0.088 37.676 38.000 -0.394 0.000 1.025 219 I HN 0.601 nan 8.210 nan 0.000 0.396 220 G N 1.678 109.620 108.800 -1.430 0.000 2.557 220 G HA2 0.578 4.533 3.960 -0.009 0.000 0.302 220 G HA3 0.578 4.533 3.960 -0.009 0.000 0.302 220 G C -0.461 174.262 174.900 -0.294 0.000 1.311 220 G CA -0.904 43.729 45.100 -0.778 0.000 1.030 220 G HN 0.130 nan 8.290 nan 0.000 0.509 221 L N 0.481 121.668 121.223 -0.060 0.000 2.499 221 L HA 0.131 4.466 4.340 -0.009 0.000 0.273 221 L C 1.079 178.022 176.870 0.121 0.000 1.195 221 L CA 0.060 54.930 54.840 0.051 0.000 0.882 221 L CB 0.601 42.651 42.059 -0.016 0.000 1.133 221 L HN 0.404 nan 8.230 nan 0.000 0.483 222 R N 4.462 125.077 120.500 0.193 0.000 4.518 222 R HA 0.149 4.484 4.340 -0.009 0.000 0.243 222 R C -0.560 175.848 176.300 0.180 0.000 1.720 222 R CA -0.112 56.086 56.100 0.163 0.000 1.526 222 R CB -0.629 29.756 30.300 0.141 0.000 1.425 222 R HN 0.614 nan 8.270 nan 0.000 0.787 223 H N -1.794 117.308 119.070 0.054 0.000 3.042 223 H HA 0.298 4.848 4.556 -0.009 0.000 0.346 223 H C -0.932 174.402 175.328 0.011 0.000 1.294 223 H CA -1.030 55.037 56.048 0.032 0.000 1.141 223 H CB 0.916 30.715 29.762 0.060 0.000 1.872 223 H HN -0.142 nan 8.280 nan 0.000 0.541 224 K N 1.521 121.975 120.400 0.090 0.000 2.440 224 K HA 0.071 4.386 4.320 -0.009 0.000 0.270 224 K C 0.374 176.976 176.600 0.003 0.000 0.980 224 K CA -0.171 56.122 56.287 0.010 0.000 0.953 224 K CB 0.788 33.309 32.500 0.036 0.000 0.925 224 K HN 0.458 nan 8.250 nan 0.000 0.497 225 R N 1.609 122.081 120.500 -0.046 0.000 2.585 225 R HA 0.017 4.352 4.340 -0.009 0.000 0.275 225 R C 0.244 176.569 176.300 0.042 0.000 1.018 225 R CA -0.138 55.941 56.100 -0.035 0.000 1.072 225 R CB 0.114 30.380 30.300 -0.057 0.000 0.953 225 R HN 0.349 nan 8.270 nan 0.000 0.419 226 I N 4.062 124.688 120.570 0.093 0.000 2.395 226 I HA 0.201 4.366 4.170 -0.009 0.000 0.289 226 I C 1.022 177.209 176.117 0.116 0.000 1.023 226 I CA 0.074 61.454 61.300 0.132 0.000 1.350 226 I CB 0.940 39.044 38.000 0.174 0.000 1.409 226 I HN 0.569 nan 8.210 nan 0.000 0.507 227 R N 2.893 123.435 120.500 0.070 0.000 3.151 227 R HA 0.787 5.122 4.340 -0.009 0.000 0.231 227 R C 0.360 176.711 176.300 0.085 0.000 1.511 227 R CA -0.487 55.623 56.100 0.017 0.000 1.047 227 R CB 0.615 30.881 30.300 -0.056 0.000 1.565 227 R HN 0.759 nan 8.270 nan 0.000 0.513 228 G N 0.603 109.440 108.800 0.060 0.000 2.553 228 G HA2 -0.370 3.584 3.960 -0.009 0.000 0.242 228 G HA3 -0.370 3.584 3.960 -0.009 0.000 0.242 228 G C 0.536 175.519 174.900 0.140 0.000 1.277 228 G CA 0.649 45.800 45.100 0.084 0.000 0.910 228 G HN 0.571 nan 8.290 nan 0.000 0.576 229 Q N -0.090 119.777 119.800 0.110 0.000 2.124 229 Q HA 0.185 4.520 4.340 -0.009 0.000 0.202 229 Q C 3.041 179.118 176.000 0.128 0.000 0.977 229 Q CA 3.305 59.175 55.803 0.112 0.000 0.850 229 Q CB -0.740 28.046 28.738 0.081 0.000 0.901 229 Q HN 1.467 nan 8.270 nan 0.000 0.429 230 A N -0.556 122.342 122.820 0.129 0.000 1.883 230 A HA -0.234 4.081 4.320 -0.009 0.000 0.217 230 A C 1.983 179.654 177.584 0.145 0.000 1.186 230 A CA 1.635 53.746 52.037 0.124 0.000 0.624 230 A CB -1.195 17.879 19.000 0.124 0.000 0.822 230 A HN 0.635 nan 8.150 nan 0.000 0.444 231 Y N 1.241 121.582 120.300 0.068 0.000 2.070 231 Y HA -0.276 4.269 4.550 -0.008 0.000 0.280 231 Y C 2.069 178.031 175.900 0.103 0.000 1.148 231 Y CA 2.313 60.460 58.100 0.078 0.000 1.125 231 Y CB -0.317 38.188 38.460 0.075 0.000 0.975 231 Y HN 0.376 nan 8.280 nan 0.000 0.492 232 D N 0.199 120.758 120.400 0.265 0.000 2.133 232 D HA -0.206 4.429 4.640 -0.009 0.000 0.195 232 D C 1.754 178.118 176.300 0.107 0.000 0.997 232 D CA 1.754 55.866 54.000 0.186 0.000 0.840 232 D CB -0.487 40.426 40.800 0.188 0.000 0.947 232 D HN 0.483 nan 8.370 nan 0.000 0.452 233 D N -0.002 120.452 120.400 0.090 0.000 2.144 233 D HA -0.109 4.526 4.640 -0.009 0.000 0.199 233 D C 2.198 178.524 176.300 0.044 0.000 0.984 233 D CA 0.229 54.272 54.000 0.072 0.000 0.834 233 D CB -0.262 40.577 40.800 0.066 0.000 0.955 233 D HN 0.130 nan 8.370 nan 0.000 0.465 234 L N 0.857 122.080 121.223 -0.001 0.000 2.017 234 L HA -0.145 4.190 4.340 -0.009 0.000 0.208 234 L C 2.188 179.053 176.870 -0.008 0.000 1.073 234 L CA 1.276 56.098 54.840 -0.030 0.000 0.745 234 L CB -0.588 41.404 42.059 -0.111 0.000 0.894 234 L HN 0.010 nan 8.230 nan 0.000 0.432 235 L N -0.546 120.651 121.223 -0.044 0.000 2.012 235 L HA -0.249 4.086 4.340 -0.009 0.000 0.210 235 L C 2.364 179.315 176.870 0.135 0.000 1.073 235 L CA 1.834 56.727 54.840 0.089 0.000 0.748 235 L CB -1.582 40.569 42.059 0.153 0.000 0.891 235 L HN 0.356 nan 8.230 nan 0.000 0.431 236 D N -0.428 120.063 120.400 0.151 0.000 2.104 236 D HA -0.222 4.413 4.640 -0.009 0.000 0.194 236 D C 2.114 178.412 176.300 -0.004 0.000 0.994 236 D CA 1.107 55.170 54.000 0.104 0.000 0.830 236 D CB 0.026 40.917 40.800 0.152 0.000 0.959 236 D HN 0.393 nan 8.370 nan 0.000 0.452 237 E N -0.684 119.532 120.200 0.027 0.000 2.077 237 E HA -0.141 4.204 4.350 -0.009 0.000 0.193 237 E C 0.951 177.543 176.600 -0.014 0.000 0.989 237 E CA 0.007 56.409 56.400 0.004 0.000 0.800 237 E CB -0.031 29.683 29.700 0.023 0.000 0.746 237 E HN 0.088 nan 8.360 nan 0.000 0.452 241 A N 1.641 124.318 122.820 -0.238 0.000 1.877 241 A HA -0.057 4.258 4.320 -0.009 0.000 0.216 241 A C 2.296 179.664 177.584 -0.359 0.000 1.186 241 A CA 2.024 53.917 52.037 -0.239 0.000 0.620 241 A CB -0.778 18.115 19.000 -0.178 0.000 0.822 241 A HN 0.103 nan 8.150 nan 0.000 0.443 242 V N 0.712 120.330 119.914 -0.494 0.000 2.343 242 V HA -0.248 3.866 4.120 -0.009 0.000 0.247 242 V C 2.967 178.856 176.094 -0.341 0.000 1.051 242 V CA 2.525 64.518 62.300 -0.512 0.000 1.036 242 V CB -1.246 30.189 31.823 -0.648 0.000 0.654 242 V HN 0.846 nan 8.190 nan 0.000 0.451 243 T N -3.631 110.770 114.554 -0.256 0.000 2.951 243 T HA -0.100 4.245 4.350 -0.009 0.000 0.268 243 T C 1.972 176.628 174.700 -0.073 0.000 1.073 243 T CA 1.379 63.428 62.100 -0.084 0.000 1.134 243 T CB -0.183 68.718 68.868 0.054 0.000 0.884 243 T HN 0.344 nan 8.240 nan 0.000 0.479 244 S N 0.922 116.545 115.700 -0.129 0.000 2.371 244 S HA 0.053 4.518 4.470 -0.009 0.000 0.224 244 S C 2.153 176.671 174.600 -0.137 0.000 1.029 244 S CA 0.802 58.940 58.200 -0.103 0.000 0.978 244 S CB -0.219 62.918 63.200 -0.105 0.000 0.833 244 S HN 0.545 nan 8.310 nan 0.000 0.466 245 R N -0.395 119.941 120.500 -0.274 0.000 2.066 245 R HA 0.053 4.387 4.340 -0.009 0.000 0.224 245 R C 1.527 177.699 176.300 -0.213 0.000 1.122 245 R CA 1.088 56.986 56.100 -0.338 0.000 0.974 245 R CB -0.190 29.727 30.300 -0.638 0.000 0.871 245 R HN 0.493 nan 8.270 nan 0.000 0.435 246 Y N -0.297 119.969 120.300 -0.055 0.000 2.510 246 Y HA 0.271 4.814 4.550 -0.012 0.000 0.273 246 Y C 1.094 176.978 175.900 -0.027 0.000 1.119 246 Y CA -0.213 57.859 58.100 -0.046 0.000 1.286 246 Y CB 0.875 39.288 38.460 -0.078 0.000 1.061 246 Y HN 0.404 nan 8.280 nan 0.000 0.542 250 C N 2.869 122.209 119.300 0.067 0.000 2.648 250 C HA 0.268 4.723 4.460 -0.009 0.000 0.415 250 C C 1.048 176.082 174.990 0.073 0.000 1.366 250 C CA -0.229 58.825 59.018 0.060 0.000 1.756 250 C CB -1.061 26.721 27.740 0.070 0.000 2.549 250 C HN 0.247 nan 8.230 nan 0.000 0.597 251 L N 6.981 128.256 121.223 0.086 0.000 2.319 251 L HA 0.450 4.785 4.340 -0.009 0.000 0.280 251 L C -0.657 176.280 176.870 0.110 0.000 1.099 251 L CA -0.143 54.788 54.840 0.153 0.000 0.828 251 L CB 0.590 42.776 42.059 0.213 0.000 1.150 251 L HN 0.642 nan 8.230 nan 0.000 0.442 252 I N 4.881 125.523 120.570 0.119 0.000 2.382 252 I HA 0.261 4.426 4.170 -0.009 0.000 0.285 252 I C -0.085 176.015 176.117 -0.027 0.000 1.007 252 I CA -0.015 61.277 61.300 -0.014 0.000 1.142 252 I CB 1.663 39.608 38.000 -0.093 0.000 1.289 252 I HN 0.525 nan 8.210 nan 0.000 0.453 253 Q N 6.053 125.759 119.800 -0.156 0.000 2.347 253 Q HA 0.476 4.811 4.340 -0.009 0.000 0.262 253 Q C -1.397 174.411 176.000 -0.321 0.000 0.980 253 Q CA -0.623 54.944 55.803 -0.393 0.000 0.867 253 Q CB 0.863 29.422 28.738 -0.298 0.000 1.242 253 Q HN 0.430 nan 8.270 nan 0.000 0.453 254 F N 2.598 122.342 119.950 -0.344 0.000 2.427 254 F HA 0.288 4.810 4.527 -0.007 0.000 0.352 254 F C 0.407 176.147 175.800 -0.100 0.000 1.100 254 F CA -0.108 57.783 58.000 -0.181 0.000 1.191 254 F CB 1.212 39.987 39.000 -0.375 0.000 1.128 254 F HN 0.562 nan 8.300 nan 0.000 0.533 255 E N 1.529 121.892 120.200 0.271 0.000 2.292 255 E HA 0.314 4.659 4.350 -0.009 0.000 0.272 255 E C -1.247 175.469 176.600 0.193 0.000 0.881 255 E CA -0.579 55.902 56.400 0.136 0.000 0.754 255 E CB 1.010 30.691 29.700 -0.031 0.000 1.201 255 E HN 0.492 nan 8.360 nan 0.000 0.425 256 D N 2.241 122.710 120.400 0.115 0.000 2.708 256 D HA -0.225 4.410 4.640 -0.009 0.000 0.236 256 D C -0.866 175.455 176.300 0.035 0.000 1.146 256 D CA 1.024 55.050 54.000 0.043 0.000 0.662 256 D CB -1.342 39.428 40.800 -0.049 0.000 1.059 256 D HN 0.205 nan 8.370 nan 0.000 0.428 257 F N 0.352 120.299 119.950 -0.005 0.000 2.403 257 F HA 0.618 5.139 4.527 -0.009 0.000 0.326 257 F C 1.347 177.140 175.800 -0.012 0.000 1.081 257 F CA -0.653 57.360 58.000 0.022 0.000 1.041 257 F CB 0.722 39.767 39.000 0.075 0.000 1.234 257 F HN 0.006 nan 8.300 nan 0.000 0.503 258 A N 1.928 124.851 122.820 0.171 0.000 2.406 258 A HA 0.133 4.448 4.320 -0.009 0.000 0.243 258 A C 1.280 178.925 177.584 0.103 0.000 1.082 258 A CA 0.049 52.136 52.037 0.084 0.000 0.786 258 A CB -0.162 18.857 19.000 0.031 0.000 1.029 258 A HN 0.947 nan 8.150 nan 0.000 0.495 259 N N 1.045 119.802 118.700 0.094 0.000 2.055 259 N HA -0.293 4.441 4.740 -0.009 0.000 0.200 259 N C 1.822 177.475 175.510 0.239 0.000 1.037 259 N CA 3.397 56.551 53.050 0.172 0.000 0.881 259 N CB -0.349 38.230 38.487 0.153 0.000 1.075 259 N HN 0.785 nan 8.380 nan 0.000 0.470 260 A N 0.367 123.270 122.820 0.139 0.000 1.849 260 A HA -0.241 4.074 4.320 -0.009 0.000 0.217 260 A C 2.074 179.717 177.584 0.099 0.000 1.202 260 A CA 2.068 54.169 52.037 0.107 0.000 0.629 260 A CB -1.102 17.914 19.000 0.027 0.000 0.834 260 A HN 0.535 nan 8.150 nan 0.000 0.447 261 N N 0.371 119.110 118.700 0.066 0.000 2.094 261 N HA -0.180 4.555 4.740 -0.009 0.000 0.191 261 N C 1.946 177.441 175.510 -0.025 0.000 1.023 261 N CA 1.700 54.794 53.050 0.073 0.000 0.857 261 N CB -0.744 37.859 38.487 0.194 0.000 1.013 261 N HN 0.513 nan 8.380 nan 0.000 0.426 262 A N 0.903 123.705 122.820 -0.031 0.000 1.873 262 A HA -0.166 4.148 4.320 -0.009 0.000 0.218 262 A C 2.141 179.510 177.584 -0.358 0.000 1.193 262 A CA 1.455 53.341 52.037 -0.252 0.000 0.629 262 A CB -1.110 17.734 19.000 -0.261 0.000 0.826 262 A HN 0.238 nan 8.150 nan 0.000 0.447 263 F N 0.264 120.139 119.950 -0.126 0.000 2.113 263 F HA -0.145 4.377 4.527 -0.008 0.000 0.297 263 F C 2.671 178.390 175.800 -0.134 0.000 1.103 263 F CA 1.785 59.712 58.000 -0.121 0.000 1.248 263 F CB -0.308 38.639 39.000 -0.089 0.000 0.999 263 F HN 0.285 nan 8.300 nan 0.000 0.475 264 R N 0.582 121.112 120.500 0.049 0.000 2.075 264 R HA -0.098 4.237 4.340 -0.009 0.000 0.232 264 R C 2.008 178.209 176.300 -0.165 0.000 1.126 264 R CA 1.456 57.540 56.100 -0.027 0.000 0.963 264 R CB -1.150 29.136 30.300 -0.023 0.000 0.858 264 R HN 0.297 nan 8.270 nan 0.000 0.435 265 L N 0.819 121.867 121.223 -0.293 0.000 2.017 265 L HA -0.172 4.163 4.340 -0.009 0.000 0.208 265 L C 2.570 179.065 176.870 -0.625 0.000 1.073 265 L CA 0.887 55.387 54.840 -0.568 0.000 0.745 265 L CB -0.522 41.117 42.059 -0.700 0.000 0.894 265 L HN 0.200 nan 8.230 nan 0.000 0.432 266 L N -0.453 120.467 121.223 -0.507 0.000 1.989 266 L HA -0.301 4.034 4.340 -0.009 0.000 0.211 266 L C 2.721 179.504 176.870 -0.144 0.000 1.071 266 L CA 1.997 56.638 54.840 -0.333 0.000 0.749 266 L CB -0.999 40.906 42.059 -0.257 0.000 0.890 266 L HN 0.328 nan 8.230 nan 0.000 0.431 267 H N -0.184 118.788 119.070 -0.163 0.000 2.457 267 H HA -0.183 4.368 4.556 -0.009 0.000 0.294 267 H C 2.111 177.359 175.328 -0.134 0.000 1.064 267 H CA 1.814 57.804 56.048 -0.097 0.000 1.330 267 H CB 0.233 29.963 29.762 -0.054 0.000 1.395 267 H HN 0.473 nan 8.280 nan 0.000 0.541 268 K N -0.291 119.955 120.400 -0.256 0.000 2.116 268 K HA -0.089 4.225 4.320 -0.009 0.000 0.203 268 K C 1.146 177.602 176.600 -0.240 0.000 1.052 268 K CA 1.027 57.097 56.287 -0.362 0.000 0.952 268 K CB 0.086 32.232 32.500 -0.589 0.000 0.729 268 K HN 0.353 nan 8.250 nan 0.000 0.446 269 Y N -0.672 119.628 120.300 -0.001 0.000 2.462 269 Y HA 0.160 4.706 4.550 -0.008 0.000 0.253 269 Y C 2.100 178.066 175.900 0.109 0.000 1.095 269 Y CA -0.490 57.704 58.100 0.156 0.000 1.283 269 Y CB 0.245 38.848 38.460 0.239 0.000 1.138 269 Y HN -0.015 nan 8.280 nan 0.000 0.522 270 R N 1.427 121.999 120.500 0.120 0.000 2.159 270 R HA -0.251 4.084 4.340 -0.009 0.000 0.252 270 R C 0.947 177.239 176.300 -0.015 0.000 1.144 270 R CA 2.412 58.563 56.100 0.085 0.000 0.961 270 R CB -0.223 30.083 30.300 0.010 0.000 0.877 270 R HN 0.289 nan 8.270 nan 0.000 0.444 271 N N -0.250 118.339 118.700 -0.185 0.000 2.280 271 N HA -0.029 4.706 4.740 -0.009 0.000 0.192 271 N C 1.058 176.143 175.510 -0.708 0.000 1.109 271 N CA 0.390 53.136 53.050 -0.507 0.000 0.855 271 N CB 0.540 38.832 38.487 -0.325 0.000 0.974 271 N HN 0.351 nan 8.380 nan 0.000 0.482 272 K N -0.460 119.746 120.400 -0.324 0.000 2.168 272 K HA 0.067 4.382 4.320 -0.009 0.000 0.201 272 K C -0.143 176.246 176.600 -0.351 0.000 1.049 272 K CA 0.707 56.769 56.287 -0.376 0.000 0.974 272 K CB 0.380 32.660 32.500 -0.367 0.000 0.792 272 K HN -0.054 nan 8.250 nan 0.000 0.463 273 Y N -1.348 119.092 120.300 0.233 0.000 2.686 273 Y HA 0.314 4.858 4.550 -0.009 0.000 0.330 273 Y C -0.491 175.638 175.900 0.381 0.000 1.082 273 Y CA -1.466 56.799 58.100 0.275 0.000 1.158 273 Y CB 0.912 39.442 38.460 0.117 0.000 1.333 273 Y HN -0.169 nan 8.280 nan 0.000 0.519 274 C N 2.127 121.667 119.300 0.400 0.000 2.145 274 C HA 0.625 5.079 4.460 -0.009 0.000 0.374 274 C C 0.061 175.254 174.990 0.339 0.000 1.035 274 C CA 0.206 59.401 59.018 0.294 0.000 1.431 274 C CB -2.270 25.556 27.740 0.144 0.000 1.789 274 C HN 0.708 nan 8.230 nan 0.000 0.483 275 T N 4.110 118.912 114.554 0.414 0.000 2.864 275 T HA 0.826 5.171 4.350 -0.009 0.000 0.299 275 T C -1.126 173.896 174.700 0.536 0.000 1.166 275 T CA -0.373 61.994 62.100 0.444 0.000 1.007 275 T CB 1.386 70.519 68.868 0.441 0.000 1.219 275 T HN 0.948 nan 8.240 nan 0.000 0.506 276 F N 1.054 121.193 119.950 0.315 0.000 2.719 276 F HA 0.594 5.116 4.527 -0.009 0.000 0.309 276 F C -1.451 174.488 175.800 0.233 0.000 1.138 276 F CA -1.162 56.999 58.000 0.268 0.000 0.943 276 F CB 1.285 40.532 39.000 0.411 0.000 1.304 276 F HN 0.482 nan 8.300 nan 0.000 0.445 277 N N 2.409 121.087 118.700 -0.035 0.000 2.457 277 N HA 0.119 4.853 4.740 -0.009 0.000 0.250 277 N C 0.008 175.478 175.510 -0.066 0.000 0.982 277 N CA -0.042 52.908 53.050 -0.166 0.000 0.941 277 N CB 1.409 39.767 38.487 -0.215 0.000 1.120 277 N HN 0.962 nan 8.380 nan 0.000 0.505 278 D N 2.842 123.166 120.400 -0.127 0.000 2.116 278 D HA -0.189 4.445 4.640 -0.009 0.000 0.193 278 D C 0.778 177.135 176.300 0.094 0.000 0.998 278 D CA 1.527 55.609 54.000 0.136 0.000 0.836 278 D CB 0.348 41.163 40.800 0.025 0.000 0.951 278 D HN 0.574 nan 8.370 nan 0.000 0.449 279 D N -0.286 120.118 120.400 0.008 0.000 2.123 279 D HA -0.147 4.487 4.640 -0.009 0.000 0.196 279 D C 2.320 178.589 176.300 -0.051 0.000 0.992 279 D CA 0.872 54.867 54.000 -0.009 0.000 0.833 279 D CB -0.087 40.691 40.800 -0.036 0.000 0.954 279 D HN 0.401 nan 8.370 nan 0.000 0.455 280 I N 0.378 120.867 120.570 -0.136 0.000 2.339 280 I HA -0.181 3.984 4.170 -0.009 0.000 0.245 280 I C 2.401 178.421 176.117 -0.162 0.000 1.096 280 I CA 0.838 62.026 61.300 -0.187 0.000 1.408 280 I CB -0.112 37.673 38.000 -0.357 0.000 1.092 280 I HN -0.112 nan 8.210 nan 0.000 0.423 281 Q N 0.531 120.189 119.800 -0.237 0.000 2.200 281 Q HA 0.071 4.406 4.340 -0.009 0.000 0.197 281 Q C 2.354 178.101 176.000 -0.421 0.000 0.953 281 Q CA 1.040 56.497 55.803 -0.575 0.000 0.851 281 Q CB -0.288 27.747 28.738 -1.172 0.000 0.938 281 Q HN 0.521 nan 8.270 nan 0.000 0.488 282 G N 0.515 109.301 108.800 -0.023 0.000 2.446 282 G HA2 -0.320 3.635 3.960 -0.009 0.000 0.217 282 G HA3 -0.320 3.635 3.960 -0.009 0.000 0.217 282 G C 1.484 176.514 174.900 0.215 0.000 1.168 282 G CA 1.551 46.819 45.100 0.280 0.000 0.771 282 G HN 0.312 nan 8.290 nan 0.000 0.551 283 T N 0.857 115.500 114.554 0.148 0.000 2.746 283 T HA 0.046 4.390 4.350 -0.009 0.000 0.267 283 T C 2.727 177.516 174.700 0.149 0.000 1.039 283 T CA 1.998 64.186 62.100 0.147 0.000 1.142 283 T CB -0.464 68.470 68.868 0.111 0.000 0.866 283 T HN 0.336 nan 8.240 nan 0.000 0.444 284 A N 0.341 123.218 122.820 0.095 0.000 1.908 284 A HA -0.079 4.236 4.320 -0.009 0.000 0.218 284 A C 2.646 180.332 177.584 0.170 0.000 1.181 284 A CA 2.438 54.544 52.037 0.115 0.000 0.627 284 A CB -1.336 17.688 19.000 0.040 0.000 0.818 284 A HN 0.543 nan 8.150 nan 0.000 0.445 285 S N -1.085 114.728 115.700 0.188 0.000 2.359 285 S HA -0.141 4.323 4.470 -0.009 0.000 0.224 285 S C 1.946 176.686 174.600 0.234 0.000 1.035 285 S CA 1.699 60.051 58.200 0.254 0.000 1.018 285 S CB -0.497 62.930 63.200 0.379 0.000 0.876 285 S HN 0.462 nan 8.310 nan 0.000 0.448 286 V N 1.427 121.481 119.914 0.233 0.000 2.548 286 V HA 0.054 4.169 4.120 -0.009 0.000 0.249 286 V C 2.501 178.787 176.094 0.320 0.000 1.055 286 V CA 1.736 64.181 62.300 0.242 0.000 1.065 286 V CB -0.838 31.069 31.823 0.140 0.000 0.681 286 V HN 0.571 nan 8.190 nan 0.000 0.462 287 A N -0.474 122.522 122.820 0.294 0.000 1.873 287 A HA -0.126 4.189 4.320 -0.009 0.000 0.215 287 A C 2.276 180.090 177.584 0.383 0.000 1.186 287 A CA 2.090 54.363 52.037 0.393 0.000 0.616 287 A CB -0.689 18.540 19.000 0.381 0.000 0.823 287 A HN 0.417 nan 8.150 nan 0.000 0.442 288 V N -0.097 119.978 119.914 0.268 0.000 2.515 288 V HA -0.182 3.933 4.120 -0.009 0.000 0.250 288 V C 2.988 179.173 176.094 0.152 0.000 1.058 288 V CA 1.607 64.023 62.300 0.193 0.000 1.064 288 V CB -1.214 30.706 31.823 0.162 0.000 0.675 288 V HN 0.601 nan 8.190 nan 0.000 0.461 289 A N 0.868 123.791 122.820 0.172 0.000 1.908 289 A HA -0.113 4.202 4.320 -0.009 0.000 0.218 289 A C 2.426 179.984 177.584 -0.042 0.000 1.181 289 A CA 2.024 54.119 52.037 0.096 0.000 0.627 289 A CB -1.180 17.921 19.000 0.168 0.000 0.818 289 A HN 0.514 nan 8.150 nan 0.000 0.445 290 G N -0.248 108.534 108.800 -0.029 0.000 2.402 290 G HA2 -0.138 3.817 3.960 -0.009 0.000 0.216 290 G HA3 -0.138 3.817 3.960 -0.009 0.000 0.216 290 G C 1.565 176.488 174.900 0.039 0.000 1.162 290 G CA 0.983 45.917 45.100 -0.277 0.000 0.777 290 G HN 0.424 nan 8.290 nan 0.000 0.539 291 L N -0.385 120.937 121.223 0.165 0.000 1.994 291 L HA -0.082 4.253 4.340 -0.009 0.000 0.208 291 L C 2.847 179.692 176.870 -0.042 0.000 1.071 291 L CA 0.512 55.364 54.840 0.021 0.000 0.745 291 L CB -0.619 41.423 42.059 -0.029 0.000 0.892 291 L HN 0.125 nan 8.230 nan 0.000 0.431 292 L N 0.204 121.415 121.223 -0.019 0.000 2.051 292 L HA -0.259 4.075 4.340 -0.009 0.000 0.214 292 L C 2.773 179.615 176.870 -0.046 0.000 1.076 292 L CA 2.227 57.051 54.840 -0.027 0.000 0.758 292 L CB -1.167 40.888 42.059 -0.007 0.000 0.890 292 L HN 0.235 nan 8.230 nan 0.000 0.433 293 A N -1.130 121.643 122.820 -0.079 0.000 1.898 293 A HA -0.101 4.213 4.320 -0.009 0.000 0.216 293 A C 2.492 180.041 177.584 -0.058 0.000 1.181 293 A CA 1.667 53.647 52.037 -0.095 0.000 0.620 293 A CB -0.952 17.933 19.000 -0.191 0.000 0.819 293 A HN 0.404 nan 8.150 nan 0.000 0.442 294 A N 0.098 122.891 122.820 -0.045 0.000 1.917 294 A HA -0.138 4.177 4.320 -0.009 0.000 0.219 294 A C 2.075 179.653 177.584 -0.010 0.000 1.182 294 A CA 1.590 53.620 52.037 -0.010 0.000 0.633 294 A CB -0.770 18.228 19.000 -0.003 0.000 0.819 294 A HN 0.508 nan 8.150 nan 0.000 0.448 295 L N -1.360 119.841 121.223 -0.037 0.000 2.270 295 L HA -0.235 4.100 4.340 -0.009 0.000 0.217 295 L C 2.575 179.459 176.870 0.024 0.000 1.107 295 L CA 1.487 56.327 54.840 -0.001 0.000 0.772 295 L CB -0.457 41.596 42.059 -0.011 0.000 0.902 295 L HN 0.383 nan 8.230 nan 0.000 0.439 296 R N -0.654 119.852 120.500 0.010 0.000 2.299 296 R HA 0.078 4.413 4.340 -0.009 0.000 0.197 296 R C 1.890 178.202 176.300 0.021 0.000 0.971 296 R CA 0.575 56.682 56.100 0.013 0.000 1.030 296 R CB 0.136 30.436 30.300 -0.000 0.000 0.932 296 R HN 0.395 nan 8.270 nan 0.000 0.477 297 I N -0.812 119.776 120.570 0.030 0.000 2.899 297 I HA -0.097 4.068 4.170 -0.009 0.000 0.257 297 I C 2.007 178.155 176.117 0.051 0.000 1.115 297 I CA 0.928 62.251 61.300 0.038 0.000 1.451 297 I CB -0.194 37.834 38.000 0.046 0.000 1.251 297 I HN 0.131 nan 8.210 nan 0.000 0.456 298 T N -1.678 112.920 114.554 0.073 0.000 3.163 298 T HA -0.037 4.308 4.350 -0.009 0.000 0.260 298 T C 0.772 175.520 174.700 0.081 0.000 1.156 298 T CA 0.027 62.184 62.100 0.096 0.000 1.072 298 T CB -0.212 68.769 68.868 0.187 0.000 0.937 298 T HN 0.100 nan 8.240 nan 0.000 0.528 299 K N 2.023 122.461 120.400 0.063 0.000 3.311 299 K HA -0.173 4.142 4.320 -0.009 0.000 0.270 299 K C -0.298 176.336 176.600 0.057 0.000 0.927 299 K CA 1.179 57.495 56.287 0.049 0.000 0.706 299 K CB -2.193 30.327 32.500 0.033 0.000 1.418 299 K HN 0.937 nan 8.250 nan 0.000 0.459 300 N N -1.446 117.306 118.700 0.087 0.000 3.439 300 N HA 0.426 5.161 4.740 -0.009 0.000 0.313 300 N C -0.727 174.846 175.510 0.106 0.000 1.598 300 N CA -0.941 52.162 53.050 0.088 0.000 0.830 300 N CB 0.817 39.355 38.487 0.086 0.000 1.849 300 N HN 0.029 nan 8.380 nan 0.000 0.598 301 R N -0.600 119.966 120.500 0.110 0.000 2.598 301 R HA 0.391 4.726 4.340 -0.009 0.000 0.279 301 R C 0.590 176.987 176.300 0.161 0.000 0.984 301 R CA -0.906 55.255 56.100 0.102 0.000 0.999 301 R CB 1.399 31.741 30.300 0.070 0.000 1.114 301 R HN 0.503 nan 8.270 nan 0.000 0.493 302 L N 1.517 122.800 121.223 0.099 0.000 2.187 302 L HA -0.138 4.196 4.340 -0.009 0.000 0.213 302 L C 1.426 178.380 176.870 0.140 0.000 1.100 302 L CA 1.894 56.784 54.840 0.082 0.000 0.765 302 L CB -0.114 41.962 42.059 0.029 0.000 0.904 302 L HN 0.593 nan 8.230 nan 0.000 0.437 303 S N -0.675 115.093 115.700 0.113 0.000 2.603 303 S HA -0.043 4.422 4.470 -0.009 0.000 0.229 303 S C 1.088 175.745 174.600 0.096 0.000 0.972 303 S CA 0.760 59.016 58.200 0.094 0.000 0.935 303 S CB -0.325 62.914 63.200 0.064 0.000 0.769 303 S HN 0.550 nan 8.310 nan 0.000 0.536 304 D N 0.061 120.538 120.400 0.128 0.000 2.367 304 D HA 0.102 4.737 4.640 -0.009 0.000 0.207 304 D C 0.177 176.464 176.300 -0.022 0.000 1.034 304 D CA 0.305 54.331 54.000 0.043 0.000 0.861 304 D CB 0.163 40.963 40.800 -0.001 0.000 0.943 304 D HN 0.378 nan 8.370 nan 0.000 0.515 305 H N -0.005 119.078 119.070 0.022 0.000 2.508 305 H HA 0.384 4.935 4.556 -0.008 0.000 0.358 305 H C 0.039 175.389 175.328 0.038 0.000 1.212 305 H CA 0.328 56.386 56.048 0.017 0.000 1.356 305 H CB 0.931 30.688 29.762 -0.008 0.000 1.525 305 H HN -0.316 nan 8.280 nan 0.000 0.578 306 T N 1.781 116.421 114.554 0.143 0.000 2.890 306 T HA 0.345 4.690 4.350 -0.009 0.000 0.295 306 T C -0.780 173.991 174.700 0.119 0.000 0.993 306 T CA -0.696 61.494 62.100 0.150 0.000 0.979 306 T CB 0.648 69.592 68.868 0.128 0.000 0.967 306 T HN 0.200 nan 8.240 nan 0.000 0.441 307 V N 4.498 124.479 119.914 0.113 0.000 2.427 307 V HA 0.566 4.680 4.120 -0.009 0.000 0.286 307 V C -0.397 175.681 176.094 -0.026 0.000 1.034 307 V CA -0.827 61.437 62.300 -0.060 0.000 0.893 307 V CB 1.489 33.187 31.823 -0.208 0.000 0.982 307 V HN 0.692 nan 8.190 nan 0.000 0.452 308 L N 6.106 127.244 121.223 -0.143 0.000 2.343 308 L HA 0.648 4.983 4.340 -0.009 0.000 0.278 308 L C -1.056 175.740 176.870 -0.124 0.000 0.996 308 L CA 0.095 54.923 54.840 -0.019 0.000 0.831 308 L CB 1.039 43.102 42.059 0.006 0.000 1.232 308 L HN 0.434 nan 8.230 nan 0.000 0.413 309 F N 3.223 123.240 119.950 0.111 0.000 2.404 309 F HA 0.447 4.969 4.527 -0.009 0.000 0.339 309 F C 0.666 176.538 175.800 0.119 0.000 1.105 309 F CA -0.258 57.802 58.000 0.101 0.000 1.087 309 F CB 1.377 40.395 39.000 0.030 0.000 1.143 309 F HN 0.426 nan 8.300 nan 0.000 0.491 310 Q N 3.050 123.068 119.800 0.362 0.000 2.509 310 Q HA 0.519 4.853 4.340 -0.009 0.000 0.230 310 Q C -0.289 175.837 176.000 0.211 0.000 1.089 310 Q CA -0.265 55.700 55.803 0.271 0.000 0.901 310 Q CB 0.900 29.834 28.738 0.326 0.000 1.208 310 Q HN 0.990 nan 8.270 nan 0.000 0.529 311 G N 1.216 110.110 108.800 0.157 0.000 2.375 311 G HA2 0.200 4.154 3.960 -0.009 0.000 0.663 311 G HA3 0.200 4.154 3.960 -0.009 0.000 0.663 311 G C -1.041 173.878 174.900 0.032 0.000 1.391 311 G CA -0.312 44.840 45.100 0.088 0.000 0.949 311 G HN 0.498 nan 8.290 nan 0.000 0.646 312 A N 0.124 122.934 122.820 -0.017 0.000 2.897 312 A HA 0.817 5.131 4.320 -0.009 0.000 0.230 312 A C 0.883 178.425 177.584 -0.070 0.000 0.896 312 A CA 1.119 53.102 52.037 -0.090 0.000 1.114 312 A CB -0.041 18.918 19.000 -0.068 0.000 1.230 312 A HN 2.181 nan 8.150 nan 0.000 0.481 313 G N -0.745 108.042 108.800 -0.022 0.000 2.890 313 G HA2 0.443 4.398 3.960 -0.009 0.000 0.189 313 G HA3 0.443 4.398 3.960 -0.009 0.000 0.189 313 G C 0.561 175.561 174.900 0.165 0.000 1.342 313 G CA 0.132 45.274 45.100 0.071 0.000 1.026 313 G HN 0.260 nan 8.290 nan 0.000 0.579 314 E N -0.323 120.017 120.200 0.234 0.000 2.068 314 E HA -0.300 4.045 4.350 -0.009 0.000 0.207 314 E C 2.767 179.386 176.600 0.031 0.000 1.032 314 E CA 1.709 58.167 56.400 0.098 0.000 0.839 314 E CB -0.269 29.369 29.700 -0.104 0.000 0.758 314 E HN 0.387 nan 8.360 nan 0.000 0.457 315 A N 1.238 124.060 122.820 0.004 0.000 1.855 315 A HA -0.087 4.228 4.320 -0.009 0.000 0.215 315 A C 2.400 179.932 177.584 -0.086 0.000 1.191 315 A CA 1.831 53.865 52.037 -0.006 0.000 0.613 315 A CB -0.823 18.199 19.000 0.037 0.000 0.829 315 A HN 0.315 nan 8.150 nan 0.000 0.442 316 A N -0.101 122.608 122.820 -0.185 0.000 1.851 316 A HA -0.118 4.196 4.320 -0.009 0.000 0.216 316 A C 2.193 179.370 177.584 -0.679 0.000 1.195 316 A CA 1.689 53.363 52.037 -0.605 0.000 0.622 316 A CB -0.851 17.830 19.000 -0.531 0.000 0.831 316 A HN 0.476 nan 8.150 nan 0.000 0.444 317 L N -0.680 120.335 121.223 -0.346 0.000 2.079 317 L HA -0.149 4.186 4.340 -0.009 0.000 0.210 317 L C 2.805 179.626 176.870 -0.082 0.000 1.081 317 L CA 1.095 55.794 54.840 -0.236 0.000 0.752 317 L CB -0.774 41.245 42.059 -0.067 0.000 0.896 317 L HN 0.530 nan 8.230 nan 0.000 0.433 318 G N 0.175 108.970 108.800 -0.008 0.000 2.404 318 G HA2 -0.179 3.775 3.960 -0.009 0.000 0.215 318 G HA3 -0.179 3.775 3.960 -0.009 0.000 0.215 318 G C 1.586 176.486 174.900 0.001 0.000 1.174 318 G CA 0.560 45.667 45.100 0.012 0.000 0.780 318 G HN 0.263 nan 8.290 nan 0.000 0.537 319 I N 1.465 122.021 120.570 -0.023 0.000 2.179 319 I HA -0.185 3.980 4.170 -0.009 0.000 0.242 319 I C 3.312 179.515 176.117 0.143 0.000 1.088 319 I CA 0.992 62.351 61.300 0.097 0.000 1.357 319 I CB -0.251 37.878 38.000 0.216 0.000 1.051 319 I HN 0.244 nan 8.210 nan 0.000 0.409 320 A N 1.068 123.871 122.820 -0.029 0.000 1.908 320 A HA -0.277 4.038 4.320 -0.009 0.000 0.218 320 A C 2.205 179.930 177.584 0.234 0.000 1.181 320 A CA 2.171 54.274 52.037 0.111 0.000 0.627 320 A CB -0.943 17.837 19.000 -0.366 0.000 0.818 320 A HN 0.553 nan 8.150 nan 0.000 0.445 321 N N 0.321 119.121 118.700 0.168 0.000 2.043 321 N HA -0.148 4.587 4.740 -0.009 0.000 0.193 321 N C 1.809 177.402 175.510 0.138 0.000 1.037 321 N CA 1.753 54.899 53.050 0.160 0.000 0.851 321 N CB -0.358 38.189 38.487 0.100 0.000 1.027 321 N HN 0.502 nan 8.380 nan 0.000 0.422 322 L N 0.822 122.122 121.223 0.129 0.000 2.046 322 L HA -0.119 4.215 4.340 -0.009 0.000 0.208 322 L C 2.482 179.437 176.870 0.143 0.000 1.077 322 L CA 0.846 55.766 54.840 0.133 0.000 0.747 322 L CB -0.307 41.836 42.059 0.139 0.000 0.896 322 L HN 0.238 nan 8.230 nan 0.000 0.432 323 I N -0.813 119.860 120.570 0.171 0.000 2.163 323 I HA -0.239 3.926 4.170 -0.009 0.000 0.243 323 I C 1.492 177.697 176.117 0.147 0.000 1.085 323 I CA 0.577 61.976 61.300 0.165 0.000 1.347 323 I CB -0.271 37.855 38.000 0.211 0.000 1.044 323 I HN -0.031 nan 8.210 nan 0.000 0.408 329 K N 1.541 121.967 120.400 0.042 0.000 2.360 329 K HA -0.076 4.239 4.320 -0.009 0.000 0.201 329 K C 1.193 177.813 176.600 0.034 0.000 1.046 329 K CA 1.022 57.332 56.287 0.038 0.000 0.945 329 K CB 0.212 32.736 32.500 0.041 0.000 0.750 329 K HN 0.230 nan 8.250 nan 0.000 0.464 330 E N -1.255 118.967 120.200 0.037 0.000 2.371 330 E HA -0.021 4.323 4.350 -0.009 0.000 0.194 330 E C 1.100 177.718 176.600 0.030 0.000 1.012 330 E CA 0.641 57.061 56.400 0.034 0.000 0.860 330 E CB 0.559 30.282 29.700 0.040 0.000 0.811 330 E HN 0.500 nan 8.360 nan 0.000 0.502 331 G N 1.027 109.844 108.800 0.029 0.000 2.545 331 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.195 331 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.195 331 G C 0.311 175.226 174.900 0.024 0.000 1.009 331 G CA -0.011 45.104 45.100 0.025 0.000 0.703 331 G HN 0.190 nan 8.290 nan 0.000 0.479 332 V N 2.211 122.142 119.914 0.028 0.000 3.139 332 V HA 0.544 4.659 4.120 -0.009 0.000 0.307 332 V C 1.294 177.402 176.094 0.023 0.000 1.095 332 V CA 0.897 63.213 62.300 0.026 0.000 1.160 332 V CB 1.588 33.431 31.823 0.032 0.000 1.003 332 V HN 1.288 nan 8.190 nan 0.000 0.489 333 S N 3.884 119.594 115.700 0.017 0.000 2.632 333 S HA 0.280 4.745 4.470 -0.009 0.000 0.271 333 S C 0.960 175.567 174.600 0.012 0.000 1.260 333 S CA 0.146 58.354 58.200 0.013 0.000 1.010 333 S CB 1.394 64.598 63.200 0.006 0.000 0.965 333 S HN 0.802 nan 8.310 nan 0.000 0.534 334 K N 1.567 121.973 120.400 0.011 0.000 2.044 334 K HA -0.186 4.129 4.320 -0.009 0.000 0.210 334 K C 2.033 178.630 176.600 -0.006 0.000 1.049 334 K CA 2.452 58.743 56.287 0.007 0.000 0.927 334 K CB -0.655 31.850 32.500 0.008 0.000 0.713 334 K HN 0.838 nan 8.250 nan 0.000 0.443 335 E N -0.174 120.019 120.200 -0.012 0.000 2.038 335 E HA -0.226 4.119 4.350 -0.009 0.000 0.195 335 E C 1.755 178.337 176.600 -0.030 0.000 1.000 335 E CA 1.413 57.797 56.400 -0.026 0.000 0.803 335 E CB -0.018 29.667 29.700 -0.025 0.000 0.750 335 E HN 0.310 nan 8.360 nan 0.000 0.448 336 E N 0.149 120.339 120.200 -0.017 0.000 2.110 336 E HA -0.178 4.167 4.350 -0.009 0.000 0.193 336 E C 1.943 178.540 176.600 -0.004 0.000 0.988 336 E CA 0.952 57.343 56.400 -0.015 0.000 0.804 336 E CB -0.324 29.375 29.700 -0.001 0.000 0.745 336 E HN 0.365 nan 8.360 nan 0.000 0.458 337 A N 1.516 124.344 122.820 0.013 0.000 1.865 337 A HA -0.177 4.137 4.320 -0.009 0.000 0.217 337 A C 2.353 179.966 177.584 0.049 0.000 1.191 337 A CA 1.359 53.420 52.037 0.041 0.000 0.623 337 A CB -0.796 18.234 19.000 0.050 0.000 0.826 337 A HN 0.195 nan 8.150 nan 0.000 0.444 338 I N -0.452 120.122 120.570 0.006 0.000 2.335 338 I HA -0.287 3.878 4.170 -0.009 0.000 0.251 338 I C 2.196 178.314 176.117 0.001 0.000 1.129 338 I CA 1.570 62.855 61.300 -0.025 0.000 1.402 338 I CB -0.299 37.615 38.000 -0.145 0.000 1.069 338 I HN 0.325 nan 8.210 nan 0.000 0.424 339 K N 0.697 121.039 120.400 -0.097 0.000 2.442 339 K HA -0.093 4.222 4.320 -0.009 0.000 0.198 339 K C 1.598 178.033 176.600 -0.275 0.000 1.044 339 K CA 0.783 56.882 56.287 -0.313 0.000 0.948 339 K CB -0.053 32.316 32.500 -0.217 0.000 0.762 339 K HN 0.406 nan 8.250 nan 0.000 0.472 340 R N 0.347 120.828 120.500 -0.031 0.000 2.359 340 R HA 0.230 4.565 4.340 -0.009 0.000 0.231 340 R C 0.156 176.572 176.300 0.192 0.000 0.913 340 R CA 0.139 56.292 56.100 0.089 0.000 1.075 340 R CB 0.276 30.642 30.300 0.109 0.000 1.087 340 R HN 0.073 nan 8.270 nan 0.000 0.515 341 I N 0.558 121.259 120.570 0.218 0.000 2.389 341 I HA 0.292 4.457 4.170 -0.009 0.000 0.288 341 I C -0.731 175.596 176.117 0.350 0.000 0.999 341 I CA -0.771 60.753 61.300 0.372 0.000 1.129 341 I CB 1.057 39.400 38.000 0.572 0.000 1.288 341 I HN -0.077 nan 8.210 nan 0.000 0.444 345 D N 2.155 122.590 120.400 0.058 0.000 2.666 345 D HA 0.416 5.051 4.640 -0.009 0.000 0.252 345 D C 1.447 177.770 176.300 0.039 0.000 1.143 345 D CA 0.172 54.197 54.000 0.041 0.000 1.096 345 D CB 1.011 41.824 40.800 0.021 0.000 1.260 345 D HN 0.551 nan 8.370 nan 0.000 0.633 346 S N -0.903 114.814 115.700 0.028 0.000 2.440 346 S HA -0.171 4.294 4.470 -0.009 0.000 0.238 346 S C 1.233 175.847 174.600 0.025 0.000 1.010 346 S CA 0.700 58.915 58.200 0.025 0.000 0.972 346 S CB -0.398 62.812 63.200 0.017 0.000 0.774 346 S HN 0.406 nan 8.310 nan 0.000 0.501 347 K N 1.334 121.748 120.400 0.024 0.000 2.379 347 K HA 0.401 4.716 4.320 -0.009 0.000 0.194 347 K C 1.309 177.928 176.600 0.032 0.000 1.031 347 K CA 0.709 57.010 56.287 0.024 0.000 1.037 347 K CB 0.013 32.525 32.500 0.020 0.000 0.824 347 K HN 0.589 nan 8.250 nan 0.000 0.516 348 G N 1.043 109.867 108.800 0.039 0.000 2.316 348 G HA2 -0.113 3.842 3.960 -0.009 0.000 0.349 348 G HA3 -0.113 3.842 3.960 -0.009 0.000 0.349 348 G C -1.617 173.317 174.900 0.056 0.000 1.274 348 G CA -0.768 44.359 45.100 0.046 0.000 1.018 348 G HN 0.061 nan 8.290 nan 0.000 0.486 349 L N 0.821 122.079 121.223 0.058 0.000 2.525 349 L HA 0.485 4.820 4.340 -0.009 0.000 0.278 349 L C 0.813 177.738 176.870 0.091 0.000 1.218 349 L CA 0.056 54.942 54.840 0.076 0.000 0.878 349 L CB 0.071 42.153 42.059 0.037 0.000 1.127 349 L HN 0.413 nan 8.230 nan 0.000 0.492 350 I N 6.705 127.338 120.570 0.105 0.000 2.308 350 I HA 0.225 4.390 4.170 -0.009 0.000 0.293 350 I C -0.128 176.035 176.117 0.078 0.000 1.078 350 I CA -0.474 60.867 61.300 0.069 0.000 1.292 350 I CB 0.428 38.450 38.000 0.036 0.000 1.423 350 I HN 0.498 nan 8.210 nan 0.000 0.493 351 V N 3.017 122.984 119.914 0.088 0.000 2.960 351 V HA 0.492 4.607 4.120 -0.009 0.000 0.315 351 V C 0.013 176.147 176.094 0.065 0.000 1.087 351 V CA -1.293 61.081 62.300 0.122 0.000 0.982 351 V CB 1.758 33.706 31.823 0.209 0.000 1.039 351 V HN 0.682 nan 8.190 nan 0.000 0.437 352 K N 1.490 121.928 120.400 0.065 0.000 2.524 352 K HA 0.303 4.618 4.320 -0.009 0.000 0.279 352 K C 1.233 177.856 176.600 0.037 0.000 0.993 352 K CA 1.364 57.670 56.287 0.032 0.000 1.030 352 K CB -0.055 32.471 32.500 0.044 0.000 0.891 352 K HN 2.004 nan 8.250 nan 0.000 0.488 353 G N 2.596 111.405 108.800 0.015 0.000 2.180 353 G HA2 -0.341 3.613 3.960 -0.009 0.000 0.263 353 G HA3 -0.341 3.613 3.960 -0.009 0.000 0.263 353 G C 0.294 175.206 174.900 0.021 0.000 0.989 353 G CA 0.729 45.838 45.100 0.015 0.000 0.692 353 G HN 0.714 nan 8.290 nan 0.000 0.526 357 S N -1.601 114.097 115.700 -0.002 0.000 3.356 357 S HA -0.081 4.384 4.470 -0.009 0.000 0.376 357 S C -0.441 174.153 174.600 -0.009 0.000 0.924 357 S CA 1.297 59.494 58.200 -0.006 0.000 1.316 357 S CB -2.055 61.143 63.200 -0.003 0.000 0.922 357 S HN 1.831 nan 8.310 nan 0.000 0.553 358 L N 1.620 122.835 121.223 -0.015 0.000 2.354 358 L HA 0.829 5.164 4.340 -0.009 0.000 0.269 358 L C 0.673 177.524 176.870 -0.032 0.000 1.005 358 L CA 0.261 55.090 54.840 -0.020 0.000 0.819 358 L CB 2.263 44.312 42.059 -0.016 0.000 1.311 358 L HN 0.690 nan 8.230 nan 0.000 0.423 359 T N -0.913 113.616 114.554 -0.042 0.000 2.943 359 T HA 0.492 4.837 4.350 -0.009 0.000 0.284 359 T C -2.170 172.498 174.700 -0.054 0.000 1.015 359 T CA -1.960 60.105 62.100 -0.059 0.000 1.042 359 T CB 1.672 70.486 68.868 -0.090 0.000 1.055 359 T HN 0.343 nan 8.240 nan 0.000 0.500 360 P HA -0.100 nan 4.420 nan 0.000 0.216 360 P C 1.044 178.345 177.300 0.001 0.000 1.150 360 P CA 1.150 64.224 63.100 -0.042 0.000 0.843 360 P CB 0.061 31.730 31.700 -0.052 0.000 0.787 361 E N -0.663 119.510 120.200 -0.045 0.000 2.152 361 E HA -0.118 4.227 4.350 -0.009 0.000 0.192 361 E C 1.811 178.452 176.600 0.068 0.000 0.983 361 E CA 1.065 57.447 56.400 -0.030 0.000 0.818 361 E CB -0.457 29.095 29.700 -0.247 0.000 0.758 361 E HN 0.279 nan 8.360 nan 0.000 0.467 362 K N 0.627 121.034 120.400 0.011 0.000 2.116 362 K HA -0.035 4.280 4.320 -0.009 0.000 0.203 362 K C 1.898 178.547 176.600 0.082 0.000 1.052 362 K CA 0.866 57.181 56.287 0.047 0.000 0.952 362 K CB 0.040 32.531 32.500 -0.014 0.000 0.729 362 K HN 0.119 nan 8.250 nan 0.000 0.446 363 E N 0.153 120.366 120.200 0.021 0.000 2.265 363 E HA -0.193 4.151 4.350 -0.009 0.000 0.196 363 E C 1.791 178.350 176.600 -0.068 0.000 0.996 363 E CA 0.614 56.994 56.400 -0.033 0.000 0.832 363 E CB -0.046 29.614 29.700 -0.067 0.000 0.756 363 E HN 0.335 nan 8.360 nan 0.000 0.491 364 H N -0.870 118.157 119.070 -0.071 0.000 2.422 364 H HA -0.120 4.431 4.556 -0.009 0.000 0.298 364 H C 0.697 175.775 175.328 -0.416 0.000 1.098 364 H CA 1.109 57.022 56.048 -0.226 0.000 1.315 364 H CB 0.155 29.772 29.762 -0.242 0.000 1.382 364 H HN 0.159 nan 8.280 nan 0.000 0.523 365 F N -0.474 119.425 119.950 -0.086 0.000 2.708 365 F HA 0.361 4.883 4.527 -0.009 0.000 0.300 365 F C 0.830 176.225 175.800 -0.675 0.000 1.118 365 F CA -0.235 57.582 58.000 -0.305 0.000 1.307 365 F CB 0.338 39.224 39.000 -0.190 0.000 0.986 365 F HN -0.033 nan 8.300 nan 0.000 0.522 366 A N 0.787 123.426 122.820 -0.302 0.000 2.343 366 A HA 0.397 4.712 4.320 -0.009 0.000 0.305 366 A C -0.266 177.140 177.584 -0.298 0.000 1.308 366 A CA -0.236 51.636 52.037 -0.274 0.000 0.949 366 A CB -0.463 18.474 19.000 -0.104 0.000 1.148 366 A HN 0.245 nan 8.150 nan 0.000 0.545 367 H N 1.391 120.373 119.070 -0.147 0.000 2.496 367 H HA 0.264 4.815 4.556 -0.009 0.000 0.342 367 H C -0.026 175.351 175.328 0.081 0.000 1.170 367 H CA -0.776 55.175 56.048 -0.162 0.000 1.274 367 H CB 0.821 30.236 29.762 -0.579 0.000 1.538 367 H HN 0.709 nan 8.280 nan 0.000 0.542 368 E N 2.074 122.417 120.200 0.239 0.000 2.299 368 E HA 0.183 4.528 4.350 -0.009 0.000 0.272 368 E C -0.048 176.775 176.600 0.372 0.000 1.043 368 E CA 0.204 56.736 56.400 0.221 0.000 0.895 368 E CB 0.849 30.629 29.700 0.133 0.000 1.011 368 E HN 0.481 nan 8.360 nan 0.000 0.432 369 H N 0.883 120.082 119.070 0.216 0.000 3.005 369 H HA 0.082 4.633 4.556 -0.009 0.000 0.311 369 H C -0.562 174.846 175.328 0.134 0.000 1.366 369 H CA -0.929 55.248 56.048 0.216 0.000 1.210 369 H CB 1.106 31.097 29.762 0.382 0.000 1.894 369 H HN 0.821 nan 8.280 nan 0.000 0.520 376 N N 2.815 121.531 118.700 0.027 0.000 2.452 376 N HA -0.029 4.706 4.740 -0.009 0.000 0.266 376 N C 0.964 176.490 175.510 0.027 0.000 1.175 376 N CA 0.050 53.116 53.050 0.026 0.000 0.945 376 N CB 1.216 39.715 38.487 0.020 0.000 1.063 376 N HN 0.195 nan 8.380 nan 0.000 0.472 377 L N 5.123 126.370 121.223 0.040 0.000 2.012 377 L HA -0.147 4.188 4.340 -0.009 0.000 0.210 377 L C 2.252 179.142 176.870 0.032 0.000 1.073 377 L CA 1.932 56.802 54.840 0.049 0.000 0.748 377 L CB -0.720 41.390 42.059 0.086 0.000 0.891 377 L HN 0.759 nan 8.230 nan 0.000 0.431 378 E N -0.995 119.223 120.200 0.031 0.000 2.077 378 E HA -0.247 4.097 4.350 -0.009 0.000 0.193 378 E C 1.660 178.271 176.600 0.018 0.000 0.989 378 E CA 1.460 57.874 56.400 0.024 0.000 0.800 378 E CB -0.066 29.646 29.700 0.019 0.000 0.746 378 E HN 0.551 nan 8.360 nan 0.000 0.452 379 D N 0.395 120.801 120.400 0.010 0.000 2.178 379 D HA -0.128 4.506 4.640 -0.009 0.000 0.202 379 D C 1.990 178.276 176.300 -0.025 0.000 0.974 379 D CA 0.800 54.800 54.000 -0.001 0.000 0.841 379 D CB -0.075 40.727 40.800 0.004 0.000 0.953 379 D HN 0.350 nan 8.370 nan 0.000 0.478 380 I N 0.320 120.873 120.570 -0.029 0.000 2.252 380 I HA -0.192 3.973 4.170 -0.009 0.000 0.245 380 I C 2.336 178.390 176.117 -0.105 0.000 1.102 380 I CA 0.506 61.758 61.300 -0.080 0.000 1.385 380 I CB -0.053 37.912 38.000 -0.058 0.000 1.064 380 I HN -0.118 nan 8.210 nan 0.000 0.414 381 V N 1.052 120.942 119.914 -0.039 0.000 2.407 381 V HA -0.269 3.846 4.120 -0.009 0.000 0.248 381 V C 2.363 178.461 176.094 0.007 0.000 1.055 381 V CA 1.748 64.049 62.300 0.002 0.000 1.049 381 V CB -0.634 31.218 31.823 0.049 0.000 0.662 381 V HN 0.387 nan 8.190 nan 0.000 0.455 382 K N -0.509 119.889 120.400 -0.003 0.000 2.217 382 K HA -0.151 4.164 4.320 -0.009 0.000 0.202 382 K C 1.923 178.372 176.600 -0.250 0.000 1.051 382 K CA 1.227 57.458 56.287 -0.093 0.000 0.952 382 K CB -0.183 32.315 32.500 -0.003 0.000 0.736 382 K HN 0.506 nan 8.250 nan 0.000 0.453 383 D N 1.202 121.488 120.400 -0.191 0.000 2.146 383 D HA -0.095 4.540 4.640 -0.009 0.000 0.209 383 D C 1.854 177.980 176.300 -0.290 0.000 0.973 383 D CA 0.792 54.677 54.000 -0.191 0.000 0.860 383 D CB 0.255 40.999 40.800 -0.093 0.000 1.015 383 D HN -0.064 nan 8.370 nan 0.000 0.465 384 I N 1.012 121.355 120.570 -0.378 0.000 2.315 384 I HA -0.167 3.998 4.170 -0.009 0.000 0.248 384 I C 0.631 176.532 176.117 -0.360 0.000 1.117 384 I CA 0.748 61.750 61.300 -0.496 0.000 1.404 384 I CB -0.874 36.750 38.000 -0.627 0.000 1.071 384 I HN 0.188 nan 8.210 nan 0.000 0.419 385 K N 0.546 120.715 120.400 -0.386 0.000 3.689 385 K HA -0.149 4.166 4.320 -0.009 0.000 0.276 385 K C -2.236 174.299 176.600 -0.107 0.000 0.932 385 K CA -0.124 55.856 56.287 -0.511 0.000 0.758 385 K CB -1.563 30.475 32.500 -0.770 0.000 1.500 385 K HN 0.363 nan 8.250 nan 0.000 0.448 386 P HA 0.010 nan 4.420 nan 0.000 0.276 386 P C 0.681 178.031 177.300 0.084 0.000 1.261 386 P CA -0.033 63.087 63.100 0.034 0.000 0.800 386 P CB 1.048 32.747 31.700 -0.001 0.000 1.066 387 T N -3.200 111.385 114.554 0.052 0.000 3.014 387 T HA 0.208 4.553 4.350 -0.009 0.000 0.250 387 T C 0.519 175.257 174.700 0.064 0.000 1.060 387 T CA 0.090 62.225 62.100 0.059 0.000 1.040 387 T CB -0.128 68.735 68.868 -0.009 0.000 0.971 387 T HN 0.172 nan 8.240 nan 0.000 0.497 388 V N 1.985 121.895 119.914 -0.006 0.000 2.525 388 V HA 0.493 4.608 4.120 -0.009 0.000 0.299 388 V C -0.927 175.043 176.094 -0.206 0.000 1.034 388 V CA -0.984 61.228 62.300 -0.147 0.000 0.863 388 V CB 2.186 33.873 31.823 -0.228 0.000 0.999 388 V HN 0.407 nan 8.190 nan 0.000 0.423 389 L N 6.439 127.532 121.223 -0.217 0.000 2.318 389 L HA 0.612 4.947 4.340 -0.009 0.000 0.277 389 L C -0.986 175.862 176.870 -0.038 0.000 1.008 389 L CA -0.346 54.374 54.840 -0.200 0.000 0.846 389 L CB 1.065 42.901 42.059 -0.371 0.000 1.220 389 L HN 0.585 nan 8.230 nan 0.000 0.423 390 I N 4.073 124.631 120.570 -0.020 0.000 2.339 390 I HA 0.330 4.495 4.170 -0.009 0.000 0.290 390 I C 0.710 177.096 176.117 0.449 0.000 0.994 390 I CA -0.440 60.992 61.300 0.220 0.000 1.191 390 I CB 1.713 39.757 38.000 0.073 0.000 1.343 390 I HN 0.566 nan 8.210 nan 0.000 0.458 391 G N 5.401 114.504 108.800 0.505 0.000 2.347 391 G HA2 0.503 4.458 3.960 -0.009 0.000 0.314 391 G HA3 0.503 4.458 3.960 -0.009 0.000 0.314 391 G C -0.019 174.987 174.900 0.176 0.000 1.126 391 G CA -0.289 44.973 45.100 0.269 0.000 0.929 391 G HN 0.557 nan 8.290 nan 0.000 0.441 392 V N 0.063 120.086 119.914 0.181 0.000 2.793 392 V HA 0.655 4.770 4.120 -0.009 0.000 0.361 392 V C 0.660 176.803 176.094 0.081 0.000 1.298 392 V CA 0.015 62.392 62.300 0.128 0.000 1.343 392 V CB 0.304 32.219 31.823 0.154 0.000 1.410 392 V HN 0.850 nan 8.190 nan 0.000 0.656 393 A N 0.463 123.316 122.820 0.055 0.000 2.508 393 A HA 0.825 5.140 4.320 -0.009 0.000 0.250 393 A C 1.615 179.209 177.584 0.016 0.000 1.208 393 A CA 0.504 52.565 52.037 0.040 0.000 0.960 393 A CB 0.344 19.377 19.000 0.054 0.000 1.099 393 A HN 2.120 nan 8.150 nan 0.000 0.542 394 A N -0.221 122.601 122.820 0.004 0.000 2.872 394 A HA -0.151 4.164 4.320 -0.009 0.000 0.273 394 A C 0.040 177.617 177.584 -0.012 0.000 1.442 394 A CA 1.016 53.049 52.037 -0.005 0.000 0.801 394 A CB -2.343 16.656 19.000 -0.001 0.000 1.031 394 A HN 0.510 nan 8.150 nan 0.000 0.582 395 I N 0.729 121.285 120.570 -0.024 0.000 2.291 395 I HA 0.340 4.505 4.170 -0.009 0.000 0.290 395 I C 1.834 177.929 176.117 -0.037 0.000 1.050 395 I CA 0.638 61.926 61.300 -0.020 0.000 1.245 395 I CB -0.371 37.626 38.000 -0.005 0.000 1.405 395 I HN 0.526 nan 8.210 nan 0.000 0.478 396 G N 6.125 114.915 108.800 -0.016 0.000 3.809 396 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.276 396 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.276 396 G C 0.903 175.791 174.900 -0.020 0.000 0.867 396 G CA 0.838 45.934 45.100 -0.007 0.000 0.724 396 G HN 0.802 nan 8.290 nan 0.000 1.380 397 G N -0.500 108.296 108.800 -0.008 0.000 4.420 397 G HA2 0.589 4.543 3.960 -0.009 0.000 0.299 397 G HA3 0.589 4.543 3.960 -0.009 0.000 0.299 397 G C 1.119 176.027 174.900 0.014 0.000 1.343 397 G CA 0.937 46.033 45.100 -0.005 0.000 1.272 397 G HN 1.005 nan 8.290 nan 0.000 0.610 398 A N 0.953 123.762 122.820 -0.019 0.000 1.927 398 A HA -0.053 4.262 4.320 -0.009 0.000 0.220 398 A C 0.943 178.706 177.584 0.298 0.000 1.185 398 A CA 0.751 52.836 52.037 0.079 0.000 0.639 398 A CB -0.375 18.638 19.000 0.023 0.000 0.820 398 A HN 0.349 nan 8.150 nan 0.000 0.451 399 F N 2.333 122.300 119.950 0.029 0.000 2.652 399 F HA 0.222 4.744 4.527 -0.008 0.000 0.352 399 F C 1.382 177.163 175.800 -0.031 0.000 1.259 399 F CA -0.547 57.461 58.000 0.012 0.000 1.249 399 F CB -1.493 37.529 39.000 0.038 0.000 1.628 399 F HN 0.184 nan 8.300 nan 0.000 0.654 400 T N -1.610 113.019 114.554 0.126 0.000 2.748 400 T HA 0.054 4.399 4.350 -0.009 0.000 0.304 400 T C 1.355 175.989 174.700 -0.109 0.000 1.041 400 T CA -0.509 61.584 62.100 -0.013 0.000 1.033 400 T CB 0.955 69.805 68.868 -0.029 0.000 0.995 400 T HN 0.528 nan 8.240 nan 0.000 0.536 401 Q N 0.151 119.776 119.800 -0.291 0.000 2.112 401 Q HA -0.228 4.106 4.340 -0.009 0.000 0.206 401 Q C 2.497 178.344 176.000 -0.256 0.000 0.987 401 Q CA 1.774 57.257 55.803 -0.533 0.000 0.858 401 Q CB -0.261 27.937 28.738 -0.899 0.000 0.905 401 Q HN 0.635 nan 8.270 nan 0.000 0.420 402 Q N 0.497 120.194 119.800 -0.172 0.000 2.020 402 Q HA -0.113 4.222 4.340 -0.009 0.000 0.202 402 Q C 2.010 177.963 176.000 -0.078 0.000 0.982 402 Q CA 1.404 57.149 55.803 -0.096 0.000 0.838 402 Q CB -0.339 28.361 28.738 -0.063 0.000 0.899 402 Q HN 0.428 nan 8.270 nan 0.000 0.423 403 I N -0.080 120.450 120.570 -0.067 0.000 2.208 403 I HA -0.278 3.886 4.170 -0.009 0.000 0.245 403 I C 2.030 178.068 176.117 -0.131 0.000 1.097 403 I CA 1.041 62.294 61.300 -0.078 0.000 1.363 403 I CB -0.392 37.574 38.000 -0.057 0.000 1.051 403 I HN 0.163 nan 8.210 nan 0.000 0.413 404 L N 0.068 121.231 121.223 -0.099 0.000 2.027 404 L HA -0.226 4.109 4.340 -0.009 0.000 0.206 404 L C 2.702 179.515 176.870 -0.095 0.000 1.074 404 L CA 1.490 56.281 54.840 -0.082 0.000 0.745 404 L CB -0.661 41.410 42.059 0.020 0.000 0.898 404 L HN 0.304 nan 8.230 nan 0.000 0.433 405 Q N -0.207 119.554 119.800 -0.065 0.000 2.124 405 Q HA -0.124 4.211 4.340 -0.009 0.000 0.202 405 Q C 0.382 176.270 176.000 -0.186 0.000 0.977 405 Q CA 0.705 56.465 55.803 -0.070 0.000 0.850 405 Q CB -0.138 28.586 28.738 -0.023 0.000 0.901 405 Q HN 0.484 nan 8.270 nan 0.000 0.429 409 A N 0.102 122.708 122.820 -0.357 0.000 1.911 409 A HA 0.390 4.705 4.320 -0.009 0.000 0.212 409 A C 1.348 178.878 177.584 -0.090 0.000 1.189 409 A CA 1.589 53.501 52.037 -0.209 0.000 0.639 409 A CB -0.678 18.225 19.000 -0.161 0.000 0.839 409 A HN 0.932 nan 8.150 nan 0.000 0.449 410 F N -0.179 119.753 119.950 -0.030 0.000 2.693 410 F HA 0.403 4.925 4.527 -0.009 0.000 0.303 410 F C -0.023 175.754 175.800 -0.038 0.000 1.097 410 F CA -1.005 56.974 58.000 -0.036 0.000 1.330 410 F CB -0.371 38.601 39.000 -0.046 0.000 1.067 410 F HN -0.046 nan 8.300 nan 0.000 0.565 411 N N 0.992 119.687 118.700 -0.009 0.000 2.260 411 N HA 0.192 4.927 4.740 -0.009 0.000 0.293 411 N C 0.257 175.754 175.510 -0.022 0.000 1.058 411 N CA -0.492 52.555 53.050 -0.005 0.000 0.824 411 N CB 2.286 40.758 38.487 -0.026 0.000 1.551 411 N HN 0.052 nan 8.380 nan 0.000 0.475 412 K N 0.761 121.160 120.400 -0.002 0.000 2.062 412 K HA 0.077 4.391 4.320 -0.009 0.000 0.205 412 K C -0.016 176.588 176.600 0.006 0.000 1.051 412 K CA 0.915 57.202 56.287 0.000 0.000 0.941 412 K CB 0.291 32.795 32.500 0.006 0.000 0.719 412 K HN 0.229 nan 8.250 nan 0.000 0.440 413 R N 0.994 121.505 120.500 0.019 0.000 2.629 413 R HA 0.245 4.580 4.340 -0.009 0.000 0.275 413 R C -2.807 173.523 176.300 0.051 0.000 1.719 413 R CA -1.854 54.271 56.100 0.041 0.000 1.472 413 R CB 0.894 31.228 30.300 0.057 0.000 1.237 413 R HN 0.119 nan 8.270 nan 0.000 0.589 414 P HA 0.220 nan 4.420 nan 0.000 0.271 414 P C -0.129 177.204 177.300 0.055 0.000 1.218 414 P CA -0.232 62.878 63.100 0.016 0.000 0.780 414 P CB 1.282 32.953 31.700 -0.048 0.000 0.901 415 I N 3.555 124.140 120.570 0.025 0.000 2.330 415 I HA 0.278 4.443 4.170 -0.009 0.000 0.289 415 I C 0.201 176.314 176.117 -0.007 0.000 1.001 415 I CA -0.645 60.663 61.300 0.013 0.000 1.193 415 I CB 0.866 38.781 38.000 -0.142 0.000 1.345 415 I HN 0.089 nan 8.210 nan 0.000 0.461 416 I N 7.074 127.780 120.570 0.227 0.000 2.382 416 I HA 0.347 4.511 4.170 -0.009 0.000 0.286 416 I C -0.805 175.740 176.117 0.714 0.000 1.002 416 I CA -0.449 61.067 61.300 0.361 0.000 1.135 416 I CB 1.127 39.368 38.000 0.402 0.000 1.288 416 I HN 0.282 nan 8.210 nan 0.000 0.448 417 F N 4.604 124.710 119.950 0.260 0.000 2.382 417 F HA 0.505 5.027 4.527 -0.008 0.000 0.361 417 F C 0.635 176.582 175.800 0.246 0.000 1.109 417 F CA -1.670 56.417 58.000 0.144 0.000 1.031 417 F CB 1.752 40.828 39.000 0.127 0.000 1.234 417 F HN 0.502 nan 8.300 nan 0.000 0.445 418 A N 5.604 128.577 122.820 0.255 0.000 2.880 418 A HA 0.491 4.806 4.320 -0.009 0.000 0.328 418 A C 0.781 178.421 177.584 0.093 0.000 1.440 418 A CA -0.232 51.910 52.037 0.175 0.000 1.068 418 A CB -0.448 18.742 19.000 0.316 0.000 1.163 418 A HN 0.830 nan 8.150 nan 0.000 0.510 419 L N 0.625 121.915 121.223 0.111 0.000 2.418 419 L HA 0.032 4.367 4.340 -0.009 0.000 0.218 419 L C 0.990 177.899 176.870 0.065 0.000 1.125 419 L CA 0.125 55.017 54.840 0.087 0.000 0.835 419 L CB -0.328 41.818 42.059 0.144 0.000 0.953 419 L HN 0.477 nan 8.230 nan 0.000 0.454 420 S N 1.014 116.742 115.700 0.047 0.000 2.560 420 S HA 0.120 4.585 4.470 -0.009 0.000 0.284 420 S C 0.169 174.782 174.600 0.021 0.000 1.327 420 S CA -0.146 58.070 58.200 0.027 0.000 1.055 420 S CB 0.329 63.531 63.200 0.003 0.000 0.868 420 S HN 0.264 nan 8.310 nan 0.000 0.506 421 N N 2.588 121.288 118.700 -0.001 0.000 2.328 421 N HA 0.533 5.268 4.740 -0.009 0.000 0.299 421 N C -2.538 172.950 175.510 -0.036 0.000 1.179 421 N CA -1.520 51.513 53.050 -0.027 0.000 0.793 421 N CB 1.821 40.272 38.487 -0.061 0.000 1.366 421 N HN 0.290 nan 8.380 nan 0.000 0.493 422 P HA 0.176 nan 4.420 nan 0.000 0.323 422 P C 0.513 177.791 177.300 -0.036 0.000 1.309 422 P CA 0.034 63.098 63.100 -0.060 0.000 0.739 422 P CB 0.366 32.026 31.700 -0.067 0.000 1.454 423 T N -0.188 114.329 114.554 -0.062 0.000 2.685 423 T HA -0.169 4.176 4.350 -0.009 0.000 0.268 423 T C 1.898 176.621 174.700 0.039 0.000 1.034 423 T CA 2.571 64.641 62.100 -0.049 0.000 1.149 423 T CB -1.226 67.560 68.868 -0.138 0.000 0.860 423 T HN 0.617 nan 8.240 nan 0.000 0.449 424 S N 0.589 116.300 115.700 0.019 0.000 2.469 424 S HA -0.018 4.447 4.470 -0.009 0.000 0.238 424 S C 1.714 176.334 174.600 0.033 0.000 0.998 424 S CA 0.825 59.045 58.200 0.033 0.000 0.957 424 S CB -0.174 63.037 63.200 0.018 0.000 0.764 424 S HN 0.207 nan 8.310 nan 0.000 0.514 425 K N 1.544 121.959 120.400 0.026 0.000 2.374 425 K HA 0.514 4.829 4.320 -0.009 0.000 0.196 425 K C 0.518 177.131 176.600 0.022 0.000 1.023 425 K CA 0.256 56.552 56.287 0.015 0.000 1.103 425 K CB 0.071 32.572 32.500 0.001 0.000 0.848 425 K HN 0.478 nan 8.250 nan 0.000 0.528 426 A N 1.238 124.105 122.820 0.078 0.000 2.548 426 A HA 0.016 4.331 4.320 -0.009 0.000 0.247 426 A C 0.644 178.233 177.584 0.008 0.000 1.067 426 A CA -0.031 52.078 52.037 0.119 0.000 0.757 426 A CB 0.164 19.382 19.000 0.363 0.000 0.996 426 A HN 0.226 nan 8.150 nan 0.000 0.504 427 E N 0.368 120.476 120.200 -0.153 0.000 2.219 427 E HA -0.098 4.247 4.350 -0.009 0.000 0.198 427 E C 0.701 177.169 176.600 -0.220 0.000 0.998 427 E CA 1.656 57.790 56.400 -0.445 0.000 0.818 427 E CB -0.614 28.271 29.700 -1.358 0.000 0.741 427 E HN 1.024 nan 8.360 nan 0.000 0.477 428 C N -5.082 114.197 119.300 -0.036 0.000 3.176 428 C HA 0.501 4.955 4.460 -0.009 0.000 0.343 428 C C -0.024 174.868 174.990 -0.163 0.000 1.332 428 C CA -1.214 57.791 59.018 -0.021 0.000 1.200 428 C CB 1.077 28.848 27.740 0.051 0.000 1.440 428 C HN 0.013 nan 8.230 nan 0.000 0.458 429 T N 0.899 115.239 114.554 -0.357 0.000 2.902 429 T HA 0.591 4.936 4.350 -0.009 0.000 0.280 429 T C 1.399 175.408 174.700 -1.153 0.000 0.992 429 T CA 0.362 61.982 62.100 -0.800 0.000 1.015 429 T CB 1.469 70.102 68.868 -0.391 0.000 1.044 429 T HN 1.415 nan 8.240 nan 0.000 0.520 430 A N 0.927 122.954 122.820 -1.322 0.000 1.898 430 A HA -0.066 4.249 4.320 -0.009 0.000 0.216 430 A C 2.173 179.266 177.584 -0.819 0.000 1.181 430 A CA 1.182 52.501 52.037 -1.198 0.000 0.620 430 A CB -0.471 18.286 19.000 -0.405 0.000 0.819 430 A HN 0.845 nan 8.150 nan 0.000 0.442 431 E N 0.011 119.958 120.200 -0.421 0.000 2.058 431 E HA -0.243 4.102 4.350 -0.009 0.000 0.194 431 E C 2.273 178.728 176.600 -0.242 0.000 0.997 431 E CA 1.684 57.961 56.400 -0.204 0.000 0.801 431 E CB -0.323 29.315 29.700 -0.102 0.000 0.746 431 E HN 0.797 nan 8.360 nan 0.000 0.450 432 Q N 0.422 120.068 119.800 -0.257 0.000 2.050 432 Q HA -0.117 4.218 4.340 -0.009 0.000 0.202 432 Q C 2.387 178.305 176.000 -0.137 0.000 0.980 432 Q CA 0.797 56.547 55.803 -0.088 0.000 0.840 432 Q CB -0.229 28.514 28.738 0.008 0.000 0.898 432 Q HN 0.219 nan 8.270 nan 0.000 0.424 433 L N 0.395 121.369 121.223 -0.415 0.000 2.012 433 L HA -0.233 4.102 4.340 -0.009 0.000 0.210 433 L C 1.946 178.677 176.870 -0.231 0.000 1.073 433 L CA 2.006 56.596 54.840 -0.416 0.000 0.748 433 L CB -0.827 40.682 42.059 -0.918 0.000 0.891 433 L HN 0.360 nan 8.230 nan 0.000 0.431 434 Y N -0.326 119.835 120.300 -0.232 0.000 2.352 434 Y HA -0.198 4.347 4.550 -0.009 0.000 0.292 434 Y C 2.806 178.589 175.900 -0.195 0.000 1.136 434 Y CA 0.708 58.711 58.100 -0.163 0.000 1.227 434 Y CB -0.011 38.362 38.460 -0.144 0.000 0.991 434 Y HN 0.214 nan 8.280 nan 0.000 0.545 435 K N 0.119 120.424 120.400 -0.158 0.000 2.044 435 K HA -0.133 4.182 4.320 -0.009 0.000 0.204 435 K C 1.232 177.534 176.600 -0.497 0.000 1.049 435 K CA 1.337 57.391 56.287 -0.388 0.000 0.945 435 K CB -0.328 31.796 32.500 -0.626 0.000 0.724 435 K HN 0.305 nan 8.250 nan 0.000 0.440 436 Y N 0.656 120.929 120.300 -0.044 0.000 2.546 436 Y HA -0.025 4.520 4.550 -0.009 0.000 0.287 436 Y C 1.823 177.692 175.900 -0.052 0.000 1.158 436 Y CA 1.081 59.151 58.100 -0.050 0.000 1.307 436 Y CB 0.019 38.443 38.460 -0.061 0.000 1.036 436 Y HN 0.160 nan 8.280 nan 0.000 0.532 437 T N -3.839 110.731 114.554 0.027 0.000 3.085 437 T HA 0.151 4.495 4.350 -0.009 0.000 0.264 437 T C 0.301 175.003 174.700 0.002 0.000 1.019 437 T CA -0.171 61.937 62.100 0.013 0.000 0.910 437 T CB -0.318 68.567 68.868 0.028 0.000 1.059 437 T HN 0.277 nan 8.240 nan 0.000 0.542 438 E N 0.924 121.111 120.200 -0.022 0.000 2.228 438 E HA -0.211 4.134 4.350 -0.009 0.000 0.213 438 E C 1.096 177.684 176.600 -0.020 0.000 1.282 438 E CA 0.367 56.747 56.400 -0.034 0.000 0.707 438 E CB -1.763 27.920 29.700 -0.028 0.000 1.150 438 E HN 0.924 nan 8.360 nan 0.000 0.362 439 G N -0.042 108.758 108.800 0.000 0.000 2.196 439 G HA2 -0.419 3.535 3.960 -0.009 0.000 0.268 439 G HA3 -0.419 3.535 3.960 -0.009 0.000 0.268 439 G C 0.767 175.671 174.900 0.007 0.000 0.975 439 G CA 0.844 45.933 45.100 -0.018 0.000 0.648 439 G HN 0.456 nan 8.290 nan 0.000 0.538 440 R N 0.332 120.855 120.500 0.038 0.000 2.312 440 R HA 0.284 4.619 4.340 -0.009 0.000 0.205 440 R C 1.615 177.969 176.300 0.089 0.000 0.904 440 R CA 0.351 56.477 56.100 0.043 0.000 1.052 440 R CB 0.472 30.782 30.300 0.016 0.000 1.014 440 R HN 0.353 nan 8.270 nan 0.000 0.503 441 G N 1.294 110.180 108.800 0.145 0.000 2.403 441 G HA2 0.335 4.290 3.960 -0.009 0.000 0.259 441 G HA3 0.335 4.290 3.960 -0.009 0.000 0.259 441 G C -0.241 174.841 174.900 0.303 0.000 1.244 441 G CA -0.506 44.702 45.100 0.181 0.000 0.849 441 G HN 0.070 nan 8.290 nan 0.000 0.532 442 I N 2.282 123.015 120.570 0.272 0.000 2.297 442 I HA 0.240 4.405 4.170 -0.009 0.000 0.291 442 I C -0.430 175.952 176.117 0.442 0.000 1.033 442 I CA -0.416 61.082 61.300 0.329 0.000 1.253 442 I CB 0.715 38.855 38.000 0.235 0.000 1.396 442 I HN 0.315 nan 8.210 nan 0.000 0.476 443 F N 6.355 126.471 119.950 0.275 0.000 2.497 443 F HA 0.856 5.377 4.527 -0.009 0.000 0.331 443 F C -0.156 175.744 175.800 0.167 0.000 1.060 443 F CA -0.753 57.349 58.000 0.170 0.000 0.989 443 F CB 1.646 40.559 39.000 -0.145 0.000 1.245 443 F HN 0.449 nan 8.300 nan 0.000 0.486 444 A N 2.140 124.407 122.820 -0.921 0.000 2.582 444 A HA 0.625 4.940 4.320 -0.009 0.000 0.297 444 A C -1.509 175.426 177.584 -1.083 0.000 1.059 444 A CA -0.133 51.432 52.037 -0.787 0.000 0.705 444 A CB 0.843 19.405 19.000 -0.730 0.000 1.279 444 A HN 1.231 nan 8.150 nan 0.000 0.404 445 S N 0.010 115.363 115.700 -0.578 0.000 2.618 445 S HA 0.715 5.180 4.470 -0.009 0.000 0.277 445 S C 0.853 175.417 174.600 -0.059 0.000 1.138 445 S CA -0.063 57.992 58.200 -0.243 0.000 0.844 445 S CB 1.356 64.634 63.200 0.131 0.000 1.127 445 S HN 1.992 nan 8.310 nan 0.000 0.474 446 G N 0.508 109.315 108.800 0.012 0.000 2.448 446 G HA2 0.228 4.182 3.960 -0.009 0.000 0.218 446 G HA3 0.228 4.182 3.960 -0.009 0.000 0.218 446 G C 0.289 175.195 174.900 0.010 0.000 1.135 446 G CA 0.322 45.430 45.100 0.013 0.000 0.784 446 G HN 0.694 nan 8.290 nan 0.000 0.543 447 S N 0.775 116.477 115.700 0.003 0.000 2.568 447 S HA 0.552 5.017 4.470 -0.009 0.000 0.302 447 S C -2.673 171.807 174.600 -0.199 0.000 1.082 447 S CA -0.997 57.138 58.200 -0.108 0.000 1.009 447 S CB 2.644 65.736 63.200 -0.181 0.000 1.069 447 S HN 0.032 nan 8.310 nan 0.000 0.500 448 P HA 0.282 nan 4.420 nan 0.000 0.271 448 P C -1.317 175.748 177.300 -0.392 0.000 1.216 448 P CA 0.019 63.026 63.100 -0.154 0.000 0.771 448 P CB 0.125 31.790 31.700 -0.058 0.000 0.864 449 F N 0.984 121.007 119.950 0.123 0.000 2.565 449 F HA 0.255 4.777 4.527 -0.008 0.000 0.313 449 F C 0.859 176.727 175.800 0.114 0.000 1.091 449 F CA -0.710 57.365 58.000 0.124 0.000 0.915 449 F CB 1.451 40.555 39.000 0.173 0.000 1.208 449 F HN 0.169 nan 8.300 nan 0.000 0.453 450 D N 2.474 123.030 120.400 0.260 0.000 2.361 450 D HA 0.159 4.794 4.640 -0.009 0.000 0.239 450 D C -2.293 174.088 176.300 0.136 0.000 1.200 450 D CA -0.852 53.243 54.000 0.159 0.000 0.915 450 D CB 0.240 41.103 40.800 0.106 0.000 1.170 450 D HN 0.121 nan 8.370 nan 0.000 0.444 451 P HA 0.044 nan 4.420 nan 0.000 0.269 451 P C -0.655 176.593 177.300 -0.087 0.000 1.209 451 P CA -0.062 62.935 63.100 -0.170 0.000 0.776 451 P CB 0.638 32.041 31.700 -0.496 0.000 0.876 452 V N 2.991 122.867 119.914 -0.064 0.000 2.448 452 V HA 0.298 4.413 4.120 -0.009 0.000 0.295 452 V C 0.143 176.174 176.094 -0.105 0.000 1.025 452 V CA -0.311 61.986 62.300 -0.005 0.000 0.859 452 V CB 1.792 33.738 31.823 0.206 0.000 0.988 452 V HN 0.453 nan 8.190 nan 0.000 0.431 453 T N 6.633 121.137 114.554 -0.082 0.000 2.753 453 T HA 0.527 4.872 4.350 -0.009 0.000 0.297 453 T C 0.147 174.799 174.700 -0.079 0.000 0.981 453 T CA -0.261 61.784 62.100 -0.091 0.000 0.956 453 T CB 0.226 69.055 68.868 -0.065 0.000 0.936 453 T HN 0.359 nan 8.240 nan 0.000 0.463 454 L N 5.349 126.509 121.223 -0.105 0.000 2.479 454 L HA 0.187 4.522 4.340 -0.009 0.000 0.270 454 L C -0.510 176.320 176.870 -0.067 0.000 1.236 454 L CA -1.682 53.101 54.840 -0.095 0.000 0.823 454 L CB 0.085 42.072 42.059 -0.121 0.000 1.098 454 L HN 0.365 nan 8.230 nan 0.000 0.500 455 P HA -0.160 nan 4.420 nan 0.000 0.220 455 P C 1.362 178.638 177.300 -0.040 0.000 1.148 455 P CA 1.458 64.529 63.100 -0.047 0.000 0.803 455 P CB 0.101 31.773 31.700 -0.047 0.000 0.782 456 S N -1.239 114.434 115.700 -0.045 0.000 2.507 456 S HA 0.091 4.556 4.470 -0.009 0.000 0.235 456 S C 1.825 176.405 174.600 -0.033 0.000 0.988 456 S CA 1.198 59.376 58.200 -0.037 0.000 0.944 456 S CB -1.333 61.842 63.200 -0.041 0.000 0.762 456 S HN 0.359 nan 8.310 nan 0.000 0.526 457 G N 0.408 109.185 108.800 -0.038 0.000 2.232 457 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.226 457 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.226 457 G C -0.060 174.820 174.900 -0.033 0.000 0.996 457 G CA 0.137 45.219 45.100 -0.030 0.000 0.626 457 G HN 0.786 nan 8.290 nan 0.000 0.509 458 Q N 1.466 121.240 119.800 -0.043 0.000 2.311 458 Q HA 0.484 4.819 4.340 -0.009 0.000 0.272 458 Q C -0.506 175.451 176.000 -0.073 0.000 1.012 458 Q CA 0.536 56.313 55.803 -0.044 0.000 0.891 458 Q CB 0.359 29.066 28.738 -0.052 0.000 1.201 458 Q HN 0.215 nan 8.270 nan 0.000 0.391 459 T N 5.256 119.781 114.554 -0.049 0.000 2.767 459 T HA 0.447 4.792 4.350 -0.009 0.000 0.288 459 T C -0.377 174.250 174.700 -0.122 0.000 0.963 459 T CA -0.476 61.555 62.100 -0.115 0.000 1.019 459 T CB 0.399 69.204 68.868 -0.104 0.000 0.923 459 T HN 0.471 nan 8.240 nan 0.000 0.468 460 L N 3.400 124.481 121.223 -0.237 0.000 2.329 460 L HA 0.490 4.824 4.340 -0.009 0.000 0.279 460 L C -1.022 175.765 176.870 -0.139 0.000 1.014 460 L CA -1.063 53.683 54.840 -0.157 0.000 0.814 460 L CB 1.322 43.111 42.059 -0.449 0.000 1.257 460 L HN 0.675 nan 8.230 nan 0.000 0.424 461 Y N 3.093 123.460 120.300 0.111 0.000 2.854 461 Y HA 0.248 4.793 4.550 -0.009 0.000 0.330 461 Y C -1.908 174.139 175.900 0.244 0.000 1.037 461 Y CA -2.785 55.417 58.100 0.169 0.000 1.263 461 Y CB 0.410 38.941 38.460 0.118 0.000 1.120 461 Y HN 0.332 nan 8.280 nan 0.000 0.532 462 P HA -0.010 nan 4.420 nan 0.000 0.261 462 P C 0.569 178.072 177.300 0.339 0.000 1.183 462 P CA 0.416 63.788 63.100 0.454 0.000 0.761 462 P CB 1.097 33.120 31.700 0.538 0.000 0.785 463 G N 2.987 111.954 108.800 0.278 0.000 2.537 463 G HA2 0.179 4.134 3.960 -0.009 0.000 0.273 463 G HA3 0.179 4.134 3.960 -0.009 0.000 0.273 463 G C -0.690 174.323 174.900 0.189 0.000 1.189 463 G CA -0.463 44.809 45.100 0.286 0.000 0.881 463 G HN 0.571 nan 8.290 nan 0.000 0.535 464 Q N 0.314 120.202 119.800 0.146 0.000 2.466 464 Q HA 0.393 4.728 4.340 -0.009 0.000 0.242 464 Q C 0.433 176.254 176.000 -0.298 0.000 1.046 464 Q CA -0.611 55.190 55.803 -0.004 0.000 0.841 464 Q CB 0.771 29.548 28.738 0.065 0.000 1.193 464 Q HN 0.596 nan 8.270 nan 0.000 0.508 465 G N 4.126 112.698 108.800 -0.380 0.000 2.716 465 G HA2 0.020 3.975 3.960 -0.009 0.000 0.296 465 G HA3 0.020 3.975 3.960 -0.009 0.000 0.296 465 G C -0.323 174.466 174.900 -0.185 0.000 0.811 465 G CA -0.123 44.663 45.100 -0.523 0.000 1.758 465 G HN 0.491 nan 8.290 nan 0.000 0.512 466 N N 1.341 119.983 118.700 -0.096 0.000 2.262 466 N HA 0.146 4.881 4.740 -0.009 0.000 0.295 466 N C 0.817 176.423 175.510 0.160 0.000 1.161 466 N CA -0.845 52.253 53.050 0.079 0.000 0.767 466 N CB 1.474 40.041 38.487 0.134 0.000 1.499 466 N HN 0.089 nan 8.380 nan 0.000 0.476 467 N N 0.478 119.346 118.700 0.279 0.000 2.137 467 N HA -0.188 4.546 4.740 -0.009 0.000 0.190 467 N C 1.517 177.194 175.510 0.277 0.000 1.017 467 N CA 1.641 54.935 53.050 0.407 0.000 0.859 467 N CB -0.416 38.435 38.487 0.606 0.000 1.002 467 N HN 0.708 nan 8.380 nan 0.000 0.428 468 S N -0.151 115.637 115.700 0.148 0.000 2.428 468 S HA -0.227 4.238 4.470 -0.009 0.000 0.240 468 S C 1.847 176.093 174.600 -0.591 0.000 1.036 468 S CA 1.001 58.908 58.200 -0.488 0.000 1.009 468 S CB -0.887 62.049 63.200 -0.440 0.000 0.803 468 S HN 0.455 nan 8.310 nan 0.000 0.486 469 Y N 0.526 120.680 120.300 -0.243 0.000 2.457 469 Y HA 0.127 4.672 4.550 -0.008 0.000 0.292 469 Y C 2.305 178.107 175.900 -0.163 0.000 1.125 469 Y CA 0.720 58.702 58.100 -0.197 0.000 1.254 469 Y CB 0.274 38.646 38.460 -0.147 0.000 1.012 469 Y HN 0.203 nan 8.280 nan 0.000 0.555 470 V N -1.446 118.476 119.914 0.014 0.000 2.911 470 V HA -0.145 3.970 4.120 -0.009 0.000 0.237 470 V C 1.765 177.853 176.094 -0.010 0.000 1.156 470 V CA 0.824 63.156 62.300 0.052 0.000 1.180 470 V CB -0.627 31.327 31.823 0.218 0.000 0.932 470 V HN 0.385 nan 8.190 nan 0.000 0.483 471 F N 1.406 121.402 119.950 0.077 0.000 2.216 471 F HA 0.061 4.582 4.527 -0.009 0.000 0.300 471 F C -0.300 175.360 175.800 -0.233 0.000 1.085 471 F CA 0.898 58.924 58.000 0.042 0.000 1.326 471 F CB -2.536 36.644 39.000 0.301 0.000 1.027 471 F HN 0.244 nan 8.300 nan 0.000 0.497 472 P HA -0.046 nan 4.420 nan 0.000 0.214 472 P C 2.110 179.195 177.300 -0.358 0.000 1.162 472 P CA 2.413 65.179 63.100 -0.556 0.000 0.879 472 P CB -0.424 30.945 31.700 -0.552 0.000 0.786 473 G N -0.483 108.158 108.800 -0.265 0.000 2.418 473 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.217 473 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.217 473 G C 1.641 176.430 174.900 -0.186 0.000 1.158 473 G CA 0.616 45.605 45.100 -0.184 0.000 0.771 473 G HN 0.136 nan 8.290 nan 0.000 0.545 474 V N 1.503 121.291 119.914 -0.210 0.000 2.343 474 V HA -0.141 3.974 4.120 -0.009 0.000 0.247 474 V C 3.305 179.272 176.094 -0.211 0.000 1.051 474 V CA 2.008 64.149 62.300 -0.264 0.000 1.036 474 V CB -0.765 30.816 31.823 -0.402 0.000 0.654 474 V HN 0.480 nan 8.190 nan 0.000 0.451 475 A N -0.527 122.173 122.820 -0.200 0.000 1.877 475 A HA -0.177 4.138 4.320 -0.009 0.000 0.216 475 A C 2.284 179.812 177.584 -0.095 0.000 1.186 475 A CA 1.881 53.840 52.037 -0.130 0.000 0.620 475 A CB -0.613 18.163 19.000 -0.373 0.000 0.822 475 A HN 0.454 nan 8.150 nan 0.000 0.443 476 L N -0.683 120.457 121.223 -0.137 0.000 2.042 476 L HA -0.188 4.146 4.340 -0.009 0.000 0.210 476 L C 2.597 179.426 176.870 -0.070 0.000 1.076 476 L CA 1.655 56.440 54.840 -0.092 0.000 0.749 476 L CB -0.717 41.278 42.059 -0.107 0.000 0.893 476 L HN 0.506 nan 8.230 nan 0.000 0.432 477 G N -1.141 107.604 108.800 -0.093 0.000 2.414 477 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.215 477 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.215 477 G C 1.524 176.377 174.900 -0.078 0.000 1.188 477 G CA 0.832 45.882 45.100 -0.083 0.000 0.783 477 G HN 0.266 nan 8.290 nan 0.000 0.537 478 V N 1.307 121.168 119.914 -0.088 0.000 2.295 478 V HA -0.161 3.954 4.120 -0.009 0.000 0.246 478 V C 2.808 178.885 176.094 -0.028 0.000 1.049 478 V CA 1.584 63.844 62.300 -0.066 0.000 1.024 478 V CB -0.429 31.370 31.823 -0.041 0.000 0.648 478 V HN 0.384 nan 8.190 nan 0.000 0.447 479 I N -0.239 120.331 120.570 0.000 0.000 2.226 479 I HA -0.236 3.929 4.170 -0.009 0.000 0.245 479 I C 2.716 178.850 176.117 0.029 0.000 1.100 479 I CA 1.732 63.045 61.300 0.023 0.000 1.374 479 I CB -0.444 37.579 38.000 0.038 0.000 1.057 479 I HN 0.304 nan 8.210 nan 0.000 0.413 480 S N 0.419 116.136 115.700 0.029 0.000 2.348 480 S HA -0.218 4.247 4.470 -0.009 0.000 0.221 480 S C 2.087 176.771 174.600 0.139 0.000 1.033 480 S CA 1.868 60.129 58.200 0.103 0.000 1.010 480 S CB -0.238 63.011 63.200 0.081 0.000 0.891 480 S HN 0.699 nan 8.310 nan 0.000 0.442 481 C N 0.029 119.329 119.300 -0.001 0.000 2.906 481 C HA 0.675 5.130 4.460 -0.009 0.000 0.274 481 C C 1.575 176.435 174.990 -0.218 0.000 1.257 481 C CA -0.028 58.895 59.018 -0.159 0.000 1.695 481 C CB -0.828 26.696 27.740 -0.360 0.000 1.958 481 C HN 0.789 nan 8.230 nan 0.000 0.619 482 G N 1.429 110.161 108.800 -0.112 0.000 2.272 482 G HA2 -0.208 3.746 3.960 -0.009 0.000 0.280 482 G HA3 -0.208 3.746 3.960 -0.009 0.000 0.280 482 G C -0.301 174.519 174.900 -0.133 0.000 1.067 482 G CA 0.315 45.358 45.100 -0.095 0.000 0.902 482 G HN 0.890 nan 8.290 nan 0.000 0.500 483 L N -0.157 120.981 121.223 -0.142 0.000 2.584 483 L HA 0.320 4.655 4.340 -0.009 0.000 0.272 483 L C 1.682 178.471 176.870 -0.135 0.000 1.195 483 L CA 0.958 55.712 54.840 -0.143 0.000 0.920 483 L CB 0.189 42.174 42.059 -0.124 0.000 1.173 483 L HN 0.340 nan 8.230 nan 0.000 0.489 484 K N 3.659 123.939 120.400 -0.201 0.000 2.097 484 K HA -0.008 4.307 4.320 -0.009 0.000 0.205 484 K C -0.125 176.096 176.600 -0.631 0.000 1.050 484 K CA 1.087 57.125 56.287 -0.415 0.000 0.938 484 K CB -0.034 32.168 32.500 -0.497 0.000 0.718 484 K HN 0.612 nan 8.250 nan 0.000 0.442 485 H N -1.241 117.849 119.070 0.034 0.000 2.961 485 H HA 0.327 4.878 4.556 -0.009 0.000 0.371 485 H C -0.891 174.468 175.328 0.052 0.000 1.190 485 H CA -0.890 55.196 56.048 0.064 0.000 1.138 485 H CB 1.365 31.159 29.762 0.053 0.000 1.816 485 H HN -0.112 nan 8.280 nan 0.000 0.551 486 I N 1.752 122.458 120.570 0.227 0.000 2.330 486 I HA 0.325 4.490 4.170 -0.009 0.000 0.286 486 I C 1.064 177.297 176.117 0.192 0.000 1.025 486 I CA -0.463 60.921 61.300 0.140 0.000 1.197 486 I CB 1.185 39.270 38.000 0.143 0.000 1.358 486 I HN 0.514 nan 8.210 nan 0.000 0.467 487 G N 3.388 112.265 108.800 0.129 0.000 2.504 487 G HA2 0.120 4.074 3.960 -0.009 0.000 0.288 487 G HA3 0.120 4.074 3.960 -0.009 0.000 0.288 487 G C 0.507 175.538 174.900 0.219 0.000 1.182 487 G CA -0.375 44.816 45.100 0.152 0.000 0.894 487 G HN 0.616 nan 8.290 nan 0.000 0.521 488 D N 0.244 120.785 120.400 0.235 0.000 2.221 488 D HA -0.141 4.494 4.640 -0.009 0.000 0.204 488 D C 1.951 178.401 176.300 0.250 0.000 0.982 488 D CA 1.332 55.514 54.000 0.304 0.000 0.857 488 D CB 0.084 40.995 40.800 0.185 0.000 0.934 488 D HN 0.609 nan 8.370 nan 0.000 0.475 489 D N 1.105 121.589 120.400 0.139 0.000 2.133 489 D HA -0.136 4.499 4.640 -0.009 0.000 0.195 489 D C 2.238 178.559 176.300 0.036 0.000 0.997 489 D CA 0.626 54.675 54.000 0.082 0.000 0.840 489 D CB -0.517 40.312 40.800 0.049 0.000 0.947 489 D HN 0.163 nan 8.370 nan 0.000 0.452 490 V N 0.764 120.656 119.914 -0.037 0.000 2.324 490 V HA -0.271 3.844 4.120 -0.009 0.000 0.250 490 V C 2.355 178.276 176.094 -0.288 0.000 1.060 490 V CA 1.643 63.805 62.300 -0.230 0.000 1.042 490 V CB -0.806 30.744 31.823 -0.455 0.000 0.650 490 V HN 0.062 nan 8.190 nan 0.000 0.450 491 F N -1.053 118.898 119.950 0.002 0.000 2.206 491 F HA -0.026 4.496 4.527 -0.009 0.000 0.298 491 F C 2.180 178.002 175.800 0.037 0.000 1.090 491 F CA 1.142 59.153 58.000 0.018 0.000 1.323 491 F CB -0.399 38.626 39.000 0.043 0.000 1.028 491 F HN 0.018 nan 8.300 nan 0.000 0.492 492 L N -0.294 121.049 121.223 0.199 0.000 1.994 492 L HA -0.231 4.104 4.340 -0.009 0.000 0.208 492 L C 2.384 179.303 176.870 0.082 0.000 1.071 492 L CA 1.764 56.685 54.840 0.135 0.000 0.745 492 L CB -0.654 41.471 42.059 0.110 0.000 0.892 492 L HN 0.168 nan 8.230 nan 0.000 0.431 493 T N -1.028 113.552 114.554 0.043 0.000 2.684 493 T HA -0.211 4.134 4.350 -0.009 0.000 0.267 493 T C 1.710 176.412 174.700 0.005 0.000 1.036 493 T CA 2.046 64.154 62.100 0.012 0.000 1.148 493 T CB -0.422 68.436 68.868 -0.016 0.000 0.863 493 T HN 0.414 nan 8.240 nan 0.000 0.436 494 T N 1.848 116.394 114.554 -0.014 0.000 2.833 494 T HA -0.025 4.319 4.350 -0.009 0.000 0.269 494 T C 2.363 177.089 174.700 0.043 0.000 1.054 494 T CA 1.076 63.169 62.100 -0.012 0.000 1.135 494 T CB -0.507 68.327 68.868 -0.056 0.000 0.869 494 T HN 0.453 nan 8.240 nan 0.000 0.466 495 A N 1.862 124.731 122.820 0.081 0.000 1.902 495 A HA -0.153 4.162 4.320 -0.009 0.000 0.217 495 A C 2.193 179.811 177.584 0.056 0.000 1.181 495 A CA 1.608 53.703 52.037 0.096 0.000 0.623 495 A CB -0.476 18.598 19.000 0.123 0.000 0.818 495 A HN 0.624 nan 8.150 nan 0.000 0.443 496 E N -0.228 119.997 120.200 0.042 0.000 2.072 496 E HA -0.106 4.239 4.350 -0.009 0.000 0.191 496 E C 1.941 178.548 176.600 0.012 0.000 0.985 496 E CA 1.179 57.593 56.400 0.024 0.000 0.801 496 E CB -0.387 29.326 29.700 0.023 0.000 0.750 496 E HN 0.382 nan 8.360 nan 0.000 0.452 497 V N 1.805 121.726 119.914 0.011 0.000 2.287 497 V HA -0.277 3.838 4.120 -0.009 0.000 0.248 497 V C 2.294 178.391 176.094 0.004 0.000 1.053 497 V CA 1.704 64.005 62.300 0.003 0.000 1.027 497 V CB -0.457 31.364 31.823 -0.005 0.000 0.646 497 V HN 0.243 nan 8.190 nan 0.000 0.447 498 I N 0.473 121.051 120.570 0.013 0.000 2.142 498 I HA -0.226 3.939 4.170 -0.009 0.000 0.240 498 I C 2.684 178.788 176.117 -0.023 0.000 1.078 498 I CA 1.574 62.879 61.300 0.007 0.000 1.343 498 I CB -0.687 37.331 38.000 0.030 0.000 1.046 498 I HN 0.273 nan 8.210 nan 0.000 0.405 499 A N -0.044 122.761 122.820 -0.025 0.000 1.978 499 A HA -0.284 4.030 4.320 -0.009 0.000 0.220 499 A C 2.223 179.784 177.584 -0.039 0.000 1.170 499 A CA 1.709 53.714 52.037 -0.054 0.000 0.636 499 A CB -0.619 18.356 19.000 -0.042 0.000 0.810 499 A HN 0.398 nan 8.150 nan 0.000 0.448 500 Q N -0.408 119.381 119.800 -0.019 0.000 2.234 500 Q HA -0.125 4.210 4.340 -0.009 0.000 0.206 500 Q C 1.201 177.192 176.000 -0.015 0.000 0.980 500 Q CA 1.377 57.171 55.803 -0.014 0.000 0.869 500 Q CB -0.007 28.728 28.738 -0.006 0.000 0.912 500 Q HN 0.575 nan 8.270 nan 0.000 0.436 501 E N -0.812 119.379 120.200 -0.016 0.000 2.465 501 E HA 0.060 4.405 4.350 -0.009 0.000 0.191 501 E C -0.614 175.976 176.600 -0.018 0.000 1.053 501 E CA 0.037 56.430 56.400 -0.011 0.000 0.869 501 E CB 0.456 30.157 29.700 0.001 0.000 0.977 501 E HN 0.034 nan 8.360 nan 0.000 0.483 502 V N 2.682 122.575 119.914 -0.034 0.000 2.368 502 V HA 0.094 4.209 4.120 -0.009 0.000 0.266 502 V C 0.755 176.831 176.094 -0.029 0.000 1.045 502 V CA -0.550 61.724 62.300 -0.042 0.000 0.899 502 V CB 0.873 32.650 31.823 -0.078 0.000 1.006 502 V HN 0.119 nan 8.190 nan 0.000 0.470 503 S N 2.867 118.554 115.700 -0.021 0.000 2.624 503 S HA 0.214 4.679 4.470 -0.009 0.000 0.263 503 S C 1.044 175.635 174.600 -0.015 0.000 1.287 503 S CA -0.070 58.120 58.200 -0.016 0.000 0.990 503 S CB 1.235 64.425 63.200 -0.016 0.000 0.950 503 S HN 0.788 nan 8.310 nan 0.000 0.561 504 E N 0.240 120.433 120.200 -0.011 0.000 2.150 504 E HA -0.180 4.165 4.350 -0.009 0.000 0.193 504 E C 1.903 178.500 176.600 -0.005 0.000 0.985 504 E CA 1.224 57.620 56.400 -0.007 0.000 0.814 504 E CB -0.161 29.537 29.700 -0.004 0.000 0.752 504 E HN 0.870 nan 8.360 nan 0.000 0.466 505 E N 0.225 120.419 120.200 -0.009 0.000 2.150 505 E HA -0.207 4.138 4.350 -0.009 0.000 0.193 505 E C 1.583 178.176 176.600 -0.013 0.000 0.985 505 E CA 1.322 57.715 56.400 -0.012 0.000 0.814 505 E CB -0.044 29.644 29.700 -0.020 0.000 0.752 505 E HN 0.354 nan 8.360 nan 0.000 0.466 506 N N 0.198 118.889 118.700 -0.015 0.000 2.039 506 N HA -0.153 4.581 4.740 -0.009 0.000 0.193 506 N C 1.772 177.289 175.510 0.012 0.000 1.044 506 N CA 0.932 53.976 53.050 -0.010 0.000 0.847 506 N CB -0.043 38.437 38.487 -0.013 0.000 1.030 506 N HN 0.126 nan 8.380 nan 0.000 0.422 507 L N 1.337 122.563 121.223 0.005 0.000 2.079 507 L HA -0.181 4.154 4.340 -0.009 0.000 0.210 507 L C 2.338 179.225 176.870 0.028 0.000 1.081 507 L CA 1.580 56.428 54.840 0.014 0.000 0.752 507 L CB -1.266 40.796 42.059 0.004 0.000 0.896 507 L HN 0.264 nan 8.230 nan 0.000 0.433 508 Q N 0.238 120.050 119.800 0.021 0.000 2.291 508 Q HA -0.176 4.158 4.340 -0.009 0.000 0.206 508 Q C 1.594 177.618 176.000 0.040 0.000 0.976 508 Q CA 1.320 57.137 55.803 0.023 0.000 0.875 508 Q CB 0.053 28.800 28.738 0.015 0.000 0.927 508 Q HN 0.523 nan 8.270 nan 0.000 0.450 509 E N -2.041 118.198 120.200 0.065 0.000 2.476 509 E HA 0.230 4.575 4.350 -0.009 0.000 0.196 509 E C 0.411 177.101 176.600 0.150 0.000 1.029 509 E CA 0.296 56.776 56.400 0.134 0.000 0.896 509 E CB 0.569 30.378 29.700 0.182 0.000 1.012 509 E HN 0.411 nan 8.360 nan 0.000 0.475 510 G N 2.496 111.359 108.800 0.104 0.000 2.137 510 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.237 510 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.237 510 G C 0.008 175.016 174.900 0.180 0.000 1.002 510 G CA -0.232 44.949 45.100 0.135 0.000 0.702 510 G HN 0.140 nan 8.290 nan 0.000 0.515 511 R N -0.259 120.321 120.500 0.134 0.000 2.221 511 R HA 0.532 4.867 4.340 -0.009 0.000 0.327 511 R C 1.311 177.618 176.300 0.012 0.000 1.033 511 R CA -0.565 55.605 56.100 0.117 0.000 0.887 511 R CB 0.674 31.032 30.300 0.097 0.000 1.057 511 R HN 0.237 nan 8.270 nan 0.000 0.455 512 L N 3.052 124.237 121.223 -0.063 0.000 2.607 512 L HA 0.199 4.534 4.340 -0.009 0.000 0.228 512 L C -0.447 175.996 176.870 -0.711 0.000 1.123 512 L CA 0.325 54.953 54.840 -0.353 0.000 0.890 512 L CB 0.161 41.944 42.059 -0.460 0.000 1.103 512 L HN 0.581 nan 8.230 nan 0.000 0.468 513 Y N -0.934 119.289 120.300 -0.129 0.000 2.553 513 Y HA 0.423 4.968 4.550 -0.008 0.000 0.347 513 Y C -2.229 173.576 175.900 -0.159 0.000 1.019 513 Y CA -2.861 55.069 58.100 -0.283 0.000 1.032 513 Y CB 1.076 39.182 38.460 -0.590 0.000 1.284 513 Y HN -0.201 nan 8.280 nan 0.000 0.466 514 P HA 0.082 nan 4.420 nan 0.000 0.269 514 P C -2.659 174.735 177.300 0.156 0.000 1.209 514 P CA -1.164 61.972 63.100 0.060 0.000 0.776 514 P CB 0.144 31.877 31.700 0.055 0.000 0.876 515 P HA -0.026 nan 4.420 nan 0.000 0.265 515 P C 1.228 178.610 177.300 0.135 0.000 1.187 515 P CA -0.015 63.148 63.100 0.105 0.000 0.766 515 P CB 0.189 31.902 31.700 0.022 0.000 0.820 516 L N 4.421 125.717 121.223 0.123 0.000 2.081 516 L HA -0.143 4.192 4.340 -0.009 0.000 0.212 516 L C 2.306 179.171 176.870 -0.008 0.000 1.080 516 L CA 1.616 56.477 54.840 0.035 0.000 0.754 516 L CB -1.489 40.563 42.059 -0.011 0.000 0.893 516 L HN 0.236 nan 8.230 nan 0.000 0.433 517 V N -0.253 119.661 119.914 0.001 0.000 2.688 517 V HA -0.232 3.883 4.120 -0.009 0.000 0.256 517 V C 2.253 178.340 176.094 -0.011 0.000 1.084 517 V CA 2.073 64.365 62.300 -0.014 0.000 1.103 517 V CB -0.475 31.340 31.823 -0.014 0.000 0.688 517 V HN 0.760 nan 8.190 nan 0.000 0.480 518 T N -3.197 111.363 114.554 0.010 0.000 3.086 518 T HA 0.031 4.376 4.350 -0.009 0.000 0.250 518 T C 1.676 176.385 174.700 0.016 0.000 1.074 518 T CA 0.577 62.685 62.100 0.013 0.000 0.988 518 T CB -0.099 68.786 68.868 0.028 0.000 0.988 518 T HN 0.334 nan 8.240 nan 0.000 0.530 519 I N 2.185 122.755 120.570 0.000 0.000 2.300 519 I HA -0.233 3.932 4.170 -0.009 0.000 0.252 519 I C 2.340 178.423 176.117 -0.057 0.000 1.119 519 I CA 1.628 62.906 61.300 -0.036 0.000 1.384 519 I CB -0.381 37.513 38.000 -0.177 0.000 1.062 519 I HN 0.364 nan 8.210 nan 0.000 0.426 520 Q N -0.608 119.157 119.800 -0.058 0.000 2.084 520 Q HA -0.223 4.112 4.340 -0.009 0.000 0.202 520 Q C 2.150 178.124 176.000 -0.044 0.000 0.978 520 Q CA 1.450 57.217 55.803 -0.059 0.000 0.844 520 Q CB -0.275 28.434 28.738 -0.049 0.000 0.898 520 Q HN 0.579 nan 8.270 nan 0.000 0.426 521 Q N -0.032 119.752 119.800 -0.027 0.000 2.167 521 Q HA -0.080 4.255 4.340 -0.009 0.000 0.202 521 Q C 2.285 178.277 176.000 -0.013 0.000 0.970 521 Q CA 0.920 56.712 55.803 -0.019 0.000 0.855 521 Q CB -0.205 28.526 28.738 -0.012 0.000 0.911 521 Q HN 0.254 nan 8.270 nan 0.000 0.438 522 V N 0.805 120.720 119.914 0.002 0.000 2.343 522 V HA -0.209 3.906 4.120 -0.009 0.000 0.247 522 V C 2.285 178.374 176.094 -0.008 0.000 1.051 522 V CA 1.818 64.129 62.300 0.019 0.000 1.036 522 V CB -0.599 31.273 31.823 0.081 0.000 0.654 522 V HN 0.266 nan 8.190 nan 0.000 0.451 523 S N -0.027 115.650 115.700 -0.038 0.000 2.382 523 S HA -0.153 4.311 4.470 -0.009 0.000 0.228 523 S C 1.852 176.411 174.600 -0.068 0.000 1.027 523 S CA 1.517 59.671 58.200 -0.076 0.000 0.991 523 S CB -0.360 62.768 63.200 -0.120 0.000 0.823 523 S HN 0.437 nan 8.310 nan 0.000 0.469 524 L N 2.096 123.287 121.223 -0.052 0.000 1.994 524 L HA -0.068 4.267 4.340 -0.009 0.000 0.208 524 L C 1.968 178.818 176.870 -0.033 0.000 1.071 524 L CA 1.860 56.673 54.840 -0.044 0.000 0.745 524 L CB -0.593 41.444 42.059 -0.036 0.000 0.892 524 L HN 0.111 nan 8.230 nan 0.000 0.431 525 K N -0.529 119.857 120.400 -0.024 0.000 2.103 525 K HA -0.166 4.148 4.320 -0.009 0.000 0.207 525 K C 2.129 178.714 176.600 -0.025 0.000 1.048 525 K CA 1.871 58.148 56.287 -0.017 0.000 0.930 525 K CB -0.345 32.149 32.500 -0.010 0.000 0.716 525 K HN 0.380 nan 8.250 nan 0.000 0.444 526 I N 0.955 121.503 120.570 -0.036 0.000 2.226 526 I HA -0.282 3.883 4.170 -0.009 0.000 0.245 526 I C 2.546 178.621 176.117 -0.070 0.000 1.100 526 I CA 1.048 62.316 61.300 -0.054 0.000 1.374 526 I CB -0.381 37.580 38.000 -0.065 0.000 1.057 526 I HN 0.165 nan 8.210 nan 0.000 0.413 527 A N 0.446 123.224 122.820 -0.069 0.000 1.877 527 A HA -0.163 4.152 4.320 -0.009 0.000 0.216 527 A C 2.427 179.990 177.584 -0.035 0.000 1.186 527 A CA 1.807 53.805 52.037 -0.066 0.000 0.620 527 A CB -1.021 17.942 19.000 -0.062 0.000 0.822 527 A HN 0.225 nan 8.150 nan 0.000 0.443 528 V N 0.114 120.020 119.914 -0.014 0.000 2.255 528 V HA -0.291 3.824 4.120 -0.009 0.000 0.247 528 V C 2.693 178.792 176.094 0.008 0.000 1.051 528 V CA 2.541 64.850 62.300 0.014 0.000 1.018 528 V CB -0.849 30.984 31.823 0.017 0.000 0.641 528 V HN 0.659 nan 8.190 nan 0.000 0.445 529 R N 0.381 120.875 120.500 -0.011 0.000 2.083 529 R HA -0.141 4.194 4.340 -0.009 0.000 0.237 529 R C 2.043 178.324 176.300 -0.031 0.000 1.137 529 R CA 1.943 58.034 56.100 -0.015 0.000 0.951 529 R CB -0.767 29.519 30.300 -0.024 0.000 0.851 529 R HN 0.533 nan 8.270 nan 0.000 0.434 530 I N 0.187 120.720 120.570 -0.061 0.000 2.208 530 I HA -0.296 3.869 4.170 -0.009 0.000 0.245 530 I C 2.305 178.372 176.117 -0.083 0.000 1.097 530 I CA 1.386 62.630 61.300 -0.093 0.000 1.363 530 I CB -0.532 37.386 38.000 -0.136 0.000 1.051 530 I HN 0.345 nan 8.210 nan 0.000 0.413 531 A N 0.940 123.731 122.820 -0.049 0.000 1.858 531 A HA -0.243 4.072 4.320 -0.009 0.000 0.216 531 A C 2.332 179.935 177.584 0.032 0.000 1.190 531 A CA 1.768 53.785 52.037 -0.034 0.000 0.617 531 A CB -0.523 18.520 19.000 0.072 0.000 0.827 531 A HN 0.291 nan 8.150 nan 0.000 0.443 532 K N -0.536 119.911 120.400 0.079 0.000 2.044 532 K HA -0.174 4.141 4.320 -0.009 0.000 0.210 532 K C 2.037 178.682 176.600 0.076 0.000 1.049 532 K CA 1.596 57.950 56.287 0.112 0.000 0.927 532 K CB -0.158 32.381 32.500 0.064 0.000 0.713 532 K HN 0.399 nan 8.250 nan 0.000 0.443 533 E N 0.282 120.491 120.200 0.016 0.000 2.110 533 E HA -0.163 4.182 4.350 -0.009 0.000 0.193 533 E C 2.000 178.585 176.600 -0.024 0.000 0.988 533 E CA 1.167 57.567 56.400 -0.001 0.000 0.804 533 E CB -0.221 29.465 29.700 -0.022 0.000 0.745 533 E HN 0.337 nan 8.360 nan 0.000 0.458 534 A N 0.320 123.082 122.820 -0.097 0.000 1.933 534 A HA -0.187 4.128 4.320 -0.009 0.000 0.218 534 A C 1.963 179.428 177.584 -0.197 0.000 1.175 534 A CA 1.229 53.150 52.037 -0.192 0.000 0.628 534 A CB -0.668 18.130 19.000 -0.337 0.000 0.814 534 A HN 0.211 nan 8.150 nan 0.000 0.444 535 Y N -0.748 119.544 120.300 -0.014 0.000 2.243 535 Y HA -0.035 4.510 4.550 -0.009 0.000 0.293 535 Y C 2.538 178.467 175.900 0.048 0.000 1.124 535 Y CA 1.315 59.428 58.100 0.023 0.000 1.159 535 Y CB -0.398 38.059 38.460 -0.006 0.000 1.008 535 Y HN 0.244 nan 8.280 nan 0.000 0.527 536 R N 0.509 121.112 120.500 0.171 0.000 2.091 536 R HA -0.162 4.173 4.340 -0.009 0.000 0.238 536 R C 1.055 177.403 176.300 0.080 0.000 1.136 536 R CA 1.736 57.901 56.100 0.108 0.000 0.959 536 R CB -0.170 30.173 30.300 0.072 0.000 0.856 536 R HN 0.333 nan 8.270 nan 0.000 0.437 537 N N 0.802 119.536 118.700 0.056 0.000 2.398 537 N HA -0.025 4.710 4.740 -0.009 0.000 0.188 537 N C -0.413 175.127 175.510 0.050 0.000 1.122 537 N CA 0.330 53.406 53.050 0.042 0.000 0.866 537 N CB -0.047 38.454 38.487 0.024 0.000 0.970 537 N HN 0.307 nan 8.380 nan 0.000 0.462 538 N N -0.479 118.269 118.700 0.079 0.000 2.747 538 N HA -0.169 4.566 4.740 -0.009 0.000 0.249 538 N C -0.047 175.503 175.510 0.066 0.000 1.107 538 N CA 0.811 53.925 53.050 0.108 0.000 0.707 538 N CB -0.932 37.605 38.487 0.084 0.000 1.054 538 N HN 0.368 nan 8.380 nan 0.000 0.555 539 T N -3.795 110.763 114.554 0.007 0.000 3.069 539 T HA 0.521 4.866 4.350 -0.009 0.000 0.252 539 T C 0.828 175.470 174.700 -0.096 0.000 1.053 539 T CA 0.221 62.304 62.100 -0.028 0.000 0.964 539 T CB 0.514 69.363 68.868 -0.031 0.000 1.005 539 T HN 0.416 nan 8.240 nan 0.000 0.532 540 A N 0.863 123.583 122.820 -0.167 0.000 2.296 540 A HA 0.688 5.003 4.320 -0.009 0.000 0.264 540 A C 1.093 178.596 177.584 -0.134 0.000 1.097 540 A CA -0.457 51.364 52.037 -0.360 0.000 0.811 540 A CB 0.527 18.930 19.000 -0.996 0.000 1.072 540 A HN 0.261 nan 8.150 nan 0.000 0.495 541 S N -1.281 114.306 115.700 -0.188 0.000 2.651 541 S HA 0.101 4.566 4.470 -0.009 0.000 0.259 541 S C 0.232 174.820 174.600 -0.020 0.000 1.073 541 S CA 0.124 58.327 58.200 0.005 0.000 1.090 541 S CB 0.348 63.544 63.200 -0.007 0.000 1.042 541 S HN 0.769 nan 8.310 nan 0.000 0.581 542 T N 2.909 117.327 114.554 -0.227 0.000 2.727 542 T HA 0.467 4.812 4.350 -0.009 0.000 0.295 542 T C -1.114 173.383 174.700 -0.339 0.000 0.915 542 T CA 0.450 62.454 62.100 -0.161 0.000 1.066 542 T CB -0.055 68.756 68.868 -0.095 0.000 0.891 542 T HN 0.146 nan 8.240 nan 0.000 0.516 543 Y N 2.147 122.482 120.300 0.057 0.000 2.553 543 Y HA 0.481 5.026 4.550 -0.009 0.000 0.347 543 Y C -1.709 174.173 175.900 -0.029 0.000 1.019 543 Y CA -2.374 55.739 58.100 0.022 0.000 1.032 543 Y CB 0.824 39.309 38.460 0.040 0.000 1.284 543 Y HN 0.502 nan 8.280 nan 0.000 0.466 544 P HA 0.059 nan 4.420 nan 0.000 0.270 544 P C -1.113 176.156 177.300 -0.053 0.000 1.223 544 P CA -0.634 62.544 63.100 0.129 0.000 0.785 544 P CB 0.884 32.597 31.700 0.021 0.000 0.923 545 Q N 1.717 121.457 119.800 -0.100 0.000 2.297 545 Q HA 0.174 4.509 4.340 -0.009 0.000 0.267 545 Q C -1.979 173.746 176.000 -0.458 0.000 1.006 545 Q CA -1.492 53.956 55.803 -0.592 0.000 0.896 545 Q CB 0.088 28.310 28.738 -0.860 0.000 1.186 545 Q HN 0.270 nan 8.270 nan 0.000 0.392 546 P HA -0.056 nan 4.420 nan 0.000 0.267 546 P C -0.434 176.723 177.300 -0.237 0.000 1.200 546 P CA 0.218 63.100 63.100 -0.364 0.000 0.772 546 P CB 0.615 32.059 31.700 -0.426 0.000 0.855 547 E N 0.254 120.370 120.200 -0.141 0.000 2.158 547 E HA -0.100 4.245 4.350 -0.009 0.000 0.191 547 E C 0.188 176.752 176.600 -0.059 0.000 0.982 547 E CA 0.872 57.215 56.400 -0.095 0.000 0.823 547 E CB 0.121 29.784 29.700 -0.061 0.000 0.766 547 E HN 0.430 nan 8.360 nan 0.000 0.468 548 D N 0.114 120.497 120.400 -0.028 0.000 2.408 548 D HA 0.125 4.760 4.640 -0.009 0.000 0.261 548 D C 0.860 177.195 176.300 0.059 0.000 1.190 548 D CA -0.182 53.824 54.000 0.011 0.000 0.910 548 D CB 0.676 41.490 40.800 0.023 0.000 1.097 548 D HN -0.039 nan 8.370 nan 0.000 0.522 549 L N 1.878 123.133 121.223 0.053 0.000 2.013 549 L HA -0.158 4.177 4.340 -0.009 0.000 0.212 549 L C 2.227 179.184 176.870 0.146 0.000 1.073 549 L CA 1.262 56.176 54.840 0.124 0.000 0.753 549 L CB -0.164 41.958 42.059 0.105 0.000 0.890 549 L HN 0.503 nan 8.230 nan 0.000 0.432 550 E N 0.249 120.497 120.200 0.079 0.000 2.051 550 E HA -0.247 4.098 4.350 -0.009 0.000 0.192 550 E C 2.203 178.831 176.600 0.047 0.000 0.991 550 E CA 1.285 57.715 56.400 0.050 0.000 0.799 550 E CB 0.003 29.718 29.700 0.025 0.000 0.748 550 E HN 0.460 nan 8.360 nan 0.000 0.449 551 A N 0.484 123.340 122.820 0.061 0.000 1.933 551 A HA -0.171 4.144 4.320 -0.009 0.000 0.218 551 A C 1.958 179.590 177.584 0.080 0.000 1.175 551 A CA 1.249 53.318 52.037 0.052 0.000 0.628 551 A CB -0.789 18.243 19.000 0.054 0.000 0.814 551 A HN 0.506 nan 8.150 nan 0.000 0.444 552 F N 0.758 120.701 119.950 -0.011 0.000 2.084 552 F HA -0.122 4.400 4.527 -0.009 0.000 0.296 552 F C 1.942 177.740 175.800 -0.004 0.000 1.111 552 F CA 1.648 59.644 58.000 -0.007 0.000 1.224 552 F CB -0.419 38.578 39.000 -0.005 0.000 0.991 552 F HN 0.169 nan 8.300 nan 0.000 0.471 553 I N 0.228 120.705 120.570 -0.154 0.000 2.264 553 I HA -0.305 3.859 4.170 -0.009 0.000 0.248 553 I C 2.536 178.525 176.117 -0.214 0.000 1.111 553 I CA 1.345 62.498 61.300 -0.245 0.000 1.382 553 I CB -0.522 37.446 38.000 -0.054 0.000 1.060 553 I HN 0.095 nan 8.210 nan 0.000 0.418 554 R N 0.606 121.031 120.500 -0.125 0.000 2.096 554 R HA -0.149 4.186 4.340 -0.009 0.000 0.235 554 R C 2.477 178.701 176.300 -0.128 0.000 1.127 554 R CA 1.796 57.837 56.100 -0.099 0.000 0.968 554 R CB -0.373 29.894 30.300 -0.055 0.000 0.861 554 R HN 0.481 nan 8.270 nan 0.000 0.440 555 S N 0.033 115.631 115.700 -0.169 0.000 2.522 555 S HA -0.039 4.426 4.470 -0.009 0.000 0.227 555 S C 1.581 176.055 174.600 -0.211 0.000 0.986 555 S CA 0.464 58.568 58.200 -0.161 0.000 0.929 555 S CB 0.221 63.347 63.200 -0.124 0.000 0.769 555 S HN 0.182 nan 8.310 nan 0.000 0.529 556 Q N 1.378 120.994 119.800 -0.307 0.000 2.402 556 Q HA 0.252 4.587 4.340 -0.009 0.000 0.206 556 Q C 1.109 177.031 176.000 -0.130 0.000 0.919 556 Q CA 0.340 55.984 55.803 -0.265 0.000 0.923 556 Q CB -0.176 28.317 28.738 -0.409 0.000 1.048 556 Q HN 0.712 nan 8.270 nan 0.000 0.515 557 V N -0.525 119.323 119.914 -0.110 0.000 2.872 557 V HA 0.041 4.155 4.120 -0.009 0.000 0.307 557 V C 0.288 176.385 176.094 0.006 0.000 1.072 557 V CA -0.889 61.385 62.300 -0.044 0.000 1.148 557 V CB -0.092 31.702 31.823 -0.048 0.000 0.954 557 V HN 0.183 nan 8.190 nan 0.000 0.490 558 Y N 3.578 123.822 120.300 -0.092 0.000 2.578 558 Y HA 0.414 4.957 4.550 -0.011 0.000 0.339 558 Y C 0.757 176.605 175.900 -0.087 0.000 1.231 558 Y CA 1.030 59.076 58.100 -0.090 0.000 1.461 558 Y CB 0.900 39.283 38.460 -0.128 0.000 1.323 558 Y HN 1.015 nan 8.280 nan 0.000 0.590 559 S N 2.807 118.050 115.700 -0.761 0.000 2.503 559 S HA 0.284 4.749 4.470 -0.009 0.000 0.301 559 S C 0.488 174.535 174.600 -0.921 0.000 1.087 559 S CA -0.458 57.372 58.200 -0.617 0.000 1.042 559 S CB 1.575 64.558 63.200 -0.362 0.000 1.043 559 S HN 0.874 nan 8.310 nan 0.000 0.489 560 T N 2.766 117.040 114.554 -0.467 0.000 3.067 560 T HA 0.071 4.416 4.350 -0.009 0.000 0.261 560 T C -0.021 174.487 174.700 -0.320 0.000 1.110 560 T CA 0.555 62.473 62.100 -0.304 0.000 1.113 560 T CB -0.245 68.537 68.868 -0.144 0.000 0.917 560 T HN 0.593 nan 8.240 nan 0.000 0.499 561 D N 0.609 120.834 120.400 -0.291 0.000 2.372 561 D HA 0.126 4.760 4.640 -0.009 0.000 0.243 561 D C -0.232 175.972 176.300 -0.160 0.000 1.121 561 D CA -0.044 53.813 54.000 -0.238 0.000 0.898 561 D CB 0.625 41.336 40.800 -0.148 0.000 1.202 561 D HN 0.372 nan 8.370 nan 0.000 0.428 562 Y N 0.931 121.182 120.300 -0.082 0.000 2.336 562 Y HA 0.041 4.587 4.550 -0.007 0.000 0.331 562 Y C 1.387 177.249 175.900 -0.063 0.000 1.211 562 Y CA -0.636 57.430 58.100 -0.057 0.000 1.346 562 Y CB 0.759 39.195 38.460 -0.039 0.000 1.271 562 Y HN 0.119 nan 8.280 nan 0.000 0.538 563 N N 0.677 119.434 118.700 0.095 0.000 2.458 563 N HA 0.173 4.907 4.740 -0.009 0.000 0.271 563 N C -1.167 174.274 175.510 -0.115 0.000 1.210 563 N CA -0.516 52.470 53.050 -0.105 0.000 0.978 563 N CB 1.245 39.551 38.487 -0.300 0.000 1.206 563 N HN 0.526 nan 8.380 nan 0.000 0.536 564 C N 1.425 120.629 119.300 -0.161 0.000 2.285 564 C HA 0.413 4.868 4.460 -0.009 0.000 0.335 564 C C 0.957 175.855 174.990 -0.153 0.000 1.267 564 C CA -0.570 58.425 59.018 -0.038 0.000 1.762 564 C CB -1.844 25.897 27.740 0.001 0.000 2.365 564 C HN 0.622 nan 8.230 nan 0.000 0.527 565 F N 3.951 123.966 119.950 0.109 0.000 2.797 565 F HA 0.157 4.676 4.527 -0.014 0.000 0.302 565 F C 1.207 177.045 175.800 0.063 0.000 1.130 565 F CA 0.114 58.181 58.000 0.112 0.000 1.387 565 F CB -0.323 38.799 39.000 0.204 0.000 1.107 565 F HN 0.339 nan 8.300 nan 0.000 0.577 566 V N 1.195 121.205 119.914 0.159 0.000 2.740 566 V HA 0.252 4.367 4.120 -0.009 0.000 0.303 566 V C 0.830 176.959 176.094 0.058 0.000 1.054 566 V CA -1.090 61.265 62.300 0.092 0.000 1.106 566 V CB 0.267 32.127 31.823 0.062 0.000 0.957 566 V HN 0.216 nan 8.190 nan 0.000 0.486 567 A N 3.308 126.154 122.820 0.043 0.000 2.483 567 A HA 0.104 4.419 4.320 -0.009 0.000 0.238 567 A C 0.566 178.172 177.584 0.036 0.000 1.070 567 A CA -0.200 51.855 52.037 0.030 0.000 0.770 567 A CB -0.011 18.992 19.000 0.005 0.000 1.008 567 A HN 0.877 nan 8.150 nan 0.000 0.497 568 D N 1.923 122.356 120.400 0.056 0.000 2.455 568 D HA 0.184 4.819 4.640 -0.009 0.000 0.234 568 D C -0.429 175.949 176.300 0.129 0.000 1.224 568 D CA 0.445 54.516 54.000 0.118 0.000 0.999 568 D CB -0.166 40.731 40.800 0.162 0.000 1.072 568 D HN 0.300 nan 8.370 nan 0.000 0.514 569 S N 3.311 119.062 115.700 0.085 0.000 2.480 569 S HA 0.552 5.017 4.470 -0.009 0.000 0.286 569 S C -0.464 174.206 174.600 0.116 0.000 1.180 569 S CA -0.619 57.577 58.200 -0.008 0.000 1.075 569 S CB 0.787 63.969 63.200 -0.031 0.000 0.996 569 S HN 0.458 nan 8.310 nan 0.000 0.487 570 Y N -1.167 119.123 120.300 -0.017 0.000 2.656 570 Y HA 0.737 5.282 4.550 -0.009 0.000 0.334 570 Y C -0.517 175.383 175.900 0.001 0.000 1.179 570 Y CA -1.135 56.974 58.100 0.015 0.000 1.050 570 Y CB 0.794 39.288 38.460 0.056 0.000 1.308 570 Y HN 0.423 nan 8.280 nan 0.000 0.456 571 T N 0.783 115.472 114.554 0.225 0.000 2.952 571 T HA 0.584 4.929 4.350 -0.009 0.000 0.286 571 T C -1.471 173.478 174.700 0.415 0.000 1.024 571 T CA -0.288 61.898 62.100 0.143 0.000 1.029 571 T CB 0.588 69.515 68.868 0.099 0.000 1.094 571 T HN 0.548 nan 8.240 nan 0.000 0.515 572 W N 1.481 122.823 121.300 0.070 0.000 2.671 572 W HA 0.561 5.217 4.660 -0.007 0.000 0.360 572 W C -2.053 174.493 176.519 0.045 0.000 1.128 572 W CA -2.144 55.246 57.345 0.076 0.000 1.184 572 W CB -0.806 28.685 29.460 0.051 0.000 1.415 572 W HN 0.543 nan 8.180 nan 0.000 0.604 573 P HA -0.056 nan 4.420 nan 0.000 0.271 573 P C 0.884 178.273 177.300 0.149 0.000 1.233 573 P CA 0.338 63.521 63.100 0.138 0.000 0.795 573 P CB 0.617 32.359 31.700 0.071 0.000 0.936 574 E N 0.267 120.525 120.200 0.096 0.000 2.216 574 E HA -0.165 4.180 4.350 -0.009 0.000 0.192 574 E C 1.090 177.737 176.600 0.078 0.000 0.988 574 E CA 0.814 57.264 56.400 0.082 0.000 0.834 574 E CB -0.365 29.367 29.700 0.053 0.000 0.772 574 E HN 0.546 nan 8.360 nan 0.000 0.479 575 E N 1.870 122.112 120.200 0.069 0.000 2.072 575 E HA -0.048 4.297 4.350 -0.009 0.000 0.191 575 E C 1.147 177.796 176.600 0.082 0.000 0.985 575 E CA 0.798 57.233 56.400 0.058 0.000 0.801 575 E CB -0.202 29.521 29.700 0.040 0.000 0.750 575 E HN 0.311 nan 8.360 nan 0.000 0.452 579 V N 3.288 123.210 119.914 0.015 0.000 2.348 579 V HA 0.353 4.468 4.120 -0.009 0.000 0.270 579 V C 0.144 176.244 176.094 0.010 0.000 1.037 579 V CA -0.492 61.812 62.300 0.007 0.000 0.872 579 V CB 0.926 32.746 31.823 -0.005 0.000 1.002 579 V HN 0.687 nan 8.190 nan 0.000 0.464 580 K N 0.000 120.408 120.400 0.014 0.000 2.780 580 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 580 K CA 0.000 56.295 56.287 0.013 0.000 0.838 580 K CB 0.000 32.511 32.500 0.018 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543