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 1d1s_1_C DATA FIRST_RESID 1 DATA SEQUENCE GTAGKVIKCK AAVLWEQKQP FSIEEIEVAP PKTKEVRIKI LATGICRTDD DATA SEQUENCE HVIKGTMVSK FPVIVGHEAT GIVESIGEGV TTVKPGDKVI PLFLPQCREC DATA SEQUENCE NACRNPDGNL CIRSDIXTGR GVLADGTTRF TCKGKPVHHF MNTSTFTEYT DATA SEQUENCE VVDESSVAKI DDAAPPEKVC LIGCGFSTGY GAAVKTGKVK PGSTCVVFGL DATA SEQUENCE GGVGLSVIMG CKSAGASRII GIDLNKDKFE KAMAVGATEC ISPKDSTKPI DATA SEQUENCE SEVLSEMTGN NVGYTFEVIG HLETMIDALA SCHMNYGTSV VVGVPPSAKM DATA SEQUENCE LTYDPMLLFT GRTWKGCVFG GLKSRDDVPK LVTEFLAKKF DLDQLITHVL DATA SEQUENCE PFKKISEGFE LLNSGQSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 T N -0.371 114.179 114.554 -0.006 0.000 3.044 2 T HA 0.517 4.867 4.350 0.000 0.000 0.255 2 T C 1.516 176.203 174.700 -0.022 0.000 1.073 2 T CA 0.956 63.039 62.100 -0.028 0.000 1.125 2 T CB 0.205 69.039 68.868 -0.056 0.000 0.908 2 T HN 1.050 nan 8.240 nan 0.000 0.480 3 A N 1.290 124.108 122.820 -0.004 0.000 2.563 3 A HA 0.470 4.790 4.320 0.000 0.000 0.256 3 A C 1.744 179.324 177.584 -0.007 0.000 1.056 3 A CA 0.465 52.502 52.037 -0.000 0.000 0.775 3 A CB -1.328 17.676 19.000 0.008 0.000 0.973 3 A HN 1.430 nan 8.150 nan 0.000 0.516 4 G N 2.186 110.979 108.800 -0.011 0.000 2.254 4 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 4 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 4 G C 0.350 175.239 174.900 -0.017 0.000 1.003 4 G CA 0.368 45.460 45.100 -0.012 0.000 0.622 4 G HN 0.746 nan 8.290 nan 0.000 0.507 5 K N 0.625 121.011 120.400 -0.024 0.000 2.106 5 K HA 0.702 5.022 4.320 0.000 0.000 0.246 5 K C 0.512 177.087 176.600 -0.042 0.000 0.987 5 K CA -0.722 55.548 56.287 -0.029 0.000 0.904 5 K CB 1.865 34.347 32.500 -0.031 0.000 1.071 5 K HN 0.136 nan 8.250 nan 0.000 0.453 6 V N 2.387 122.279 119.914 -0.037 0.000 2.686 6 V HA 0.183 4.303 4.120 0.000 0.000 0.295 6 V C 0.617 176.668 176.094 -0.071 0.000 1.055 6 V CA -0.308 61.967 62.300 -0.041 0.000 1.050 6 V CB 0.520 32.331 31.823 -0.020 0.000 0.984 6 V HN 0.484 nan 8.190 nan 0.000 0.482 7 I N 4.949 125.456 120.570 -0.106 0.000 2.339 7 I HA 0.369 4.539 4.170 0.000 0.000 0.290 7 I C 0.130 176.180 176.117 -0.112 0.000 0.994 7 I CA -0.549 60.638 61.300 -0.189 0.000 1.191 7 I CB 1.262 38.998 38.000 -0.441 0.000 1.343 7 I HN 0.522 nan 8.210 nan 0.000 0.458 8 K N 6.327 126.680 120.400 -0.078 0.000 2.234 8 K HA 0.564 4.884 4.320 0.000 0.000 0.277 8 K C -0.678 175.924 176.600 0.003 0.000 1.038 8 K CA -0.420 55.861 56.287 -0.010 0.000 0.888 8 K CB 1.321 33.826 32.500 0.007 0.000 1.091 8 K HN 0.789 nan 8.250 nan 0.000 0.467 9 C N 0.104 119.441 119.300 0.061 0.000 3.314 9 C HA 0.525 4.985 4.460 0.000 0.000 0.344 9 C C -1.057 174.026 174.990 0.154 0.000 1.461 9 C CA -1.291 57.804 59.018 0.129 0.000 1.249 9 C CB 0.967 28.830 27.740 0.204 0.000 1.632 9 C HN 0.718 nan 8.230 nan 0.000 0.452 10 K N 0.759 121.280 120.400 0.201 0.000 2.132 10 K HA 0.842 5.162 4.320 0.000 0.000 0.241 10 K C -0.462 176.286 176.600 0.247 0.000 1.000 10 K CA -0.019 56.394 56.287 0.210 0.000 0.911 10 K CB 1.803 34.438 32.500 0.224 0.000 1.093 10 K HN 1.269 nan 8.250 nan 0.000 0.460 11 A N 0.277 123.245 122.820 0.247 0.000 2.582 11 A HA 0.526 4.846 4.320 0.000 0.000 0.297 11 A C -1.578 176.158 177.584 0.254 0.000 1.059 11 A CA -0.762 51.422 52.037 0.246 0.000 0.705 11 A CB 1.255 20.283 19.000 0.046 0.000 1.279 11 A HN 0.647 nan 8.150 nan 0.000 0.404 12 A N 1.845 124.892 122.820 0.377 0.000 2.544 12 A HA 0.544 4.864 4.320 0.000 0.000 0.301 12 A C 0.083 177.875 177.584 0.347 0.000 1.368 12 A CA -0.036 52.157 52.037 0.260 0.000 1.045 12 A CB -0.750 18.214 19.000 -0.060 0.000 1.129 12 A HN 1.338 nan 8.150 nan 0.000 0.540 13 V N 3.552 123.577 119.914 0.184 0.000 2.617 13 V HA 0.374 4.494 4.120 0.000 0.000 0.298 13 V C 0.158 176.184 176.094 -0.114 0.000 1.048 13 V CA -0.388 61.872 62.300 -0.066 0.000 0.964 13 V CB 1.569 33.187 31.823 -0.340 0.000 1.004 13 V HN 0.725 nan 8.190 nan 0.000 0.466 14 L N 2.799 123.871 121.223 -0.251 0.000 2.342 14 L HA 0.338 4.678 4.340 0.000 0.000 0.276 14 L C -0.088 176.690 176.870 -0.154 0.000 0.997 14 L CA -0.126 54.587 54.840 -0.210 0.000 0.838 14 L CB 1.710 43.658 42.059 -0.185 0.000 1.224 14 L HN 0.762 nan 8.230 nan 0.000 0.416 15 W N 1.144 122.457 121.300 0.022 0.000 2.476 15 W HA 0.106 4.766 4.660 0.000 0.000 0.281 15 W C 0.858 177.324 176.519 -0.089 0.000 1.230 15 W CA 0.167 57.530 57.345 0.031 0.000 1.287 15 W CB 0.504 29.960 29.460 -0.007 0.000 1.108 15 W HN 0.346 nan 8.180 nan 0.000 0.567 16 E N -0.947 119.151 120.200 -0.170 0.000 2.445 16 E HA 0.070 4.420 4.350 0.000 0.000 0.279 16 E C -1.169 174.857 176.600 -0.956 0.000 1.018 16 E CA -0.926 55.064 56.400 -0.683 0.000 0.816 16 E CB 1.116 30.628 29.700 -0.314 0.000 1.356 16 E HN -0.155 nan 8.360 nan 0.000 0.462 17 Q N 1.023 120.126 119.800 -1.161 0.000 2.395 17 Q HA 0.005 4.346 4.340 0.000 0.000 0.271 17 Q C -0.552 175.280 176.000 -0.281 0.000 1.026 17 Q CA 0.546 55.980 55.803 -0.616 0.000 0.900 17 Q CB 0.297 28.826 28.738 -0.348 0.000 1.266 17 Q HN 0.431 nan 8.270 nan 0.000 0.430 18 K N 1.428 121.738 120.400 -0.150 0.000 3.077 18 K HA -0.261 4.059 4.320 0.000 0.000 0.264 18 K C -0.835 175.695 176.600 -0.117 0.000 1.008 18 K CA 0.841 57.070 56.287 -0.097 0.000 0.740 18 K CB -0.947 31.515 32.500 -0.064 0.000 1.273 18 K HN 0.657 nan 8.250 nan 0.000 0.477 19 Q N -0.254 119.451 119.800 -0.159 0.000 2.433 19 Q HA 0.452 4.792 4.340 0.000 0.000 0.279 19 Q C -2.338 173.554 176.000 -0.180 0.000 1.105 19 Q CA -2.072 53.647 55.803 -0.141 0.000 0.815 19 Q CB 2.493 31.151 28.738 -0.133 0.000 1.403 19 Q HN -0.012 nan 8.270 nan 0.000 0.435 20 P HA 0.171 nan 4.420 nan 0.000 0.276 20 P C -0.802 176.416 177.300 -0.136 0.000 1.252 20 P CA -0.254 62.774 63.100 -0.120 0.000 0.802 20 P CB 0.603 32.281 31.700 -0.037 0.000 1.035 21 F N -0.241 119.625 119.950 -0.140 0.000 2.485 21 F HA 0.220 4.747 4.527 0.000 0.000 0.327 21 F C 1.545 177.316 175.800 -0.049 0.000 1.203 21 F CA 0.933 58.862 58.000 -0.118 0.000 1.295 21 F CB 0.462 39.339 39.000 -0.206 0.000 1.191 21 F HN 0.158 nan 8.300 nan 0.000 0.588 22 S N 2.207 118.048 115.700 0.235 0.000 2.779 22 S HA 0.452 4.922 4.470 0.000 0.000 0.293 22 S C -0.667 174.037 174.600 0.172 0.000 1.150 22 S CA -0.688 57.629 58.200 0.195 0.000 1.057 22 S CB 0.105 63.498 63.200 0.323 0.000 1.021 22 S HN 0.458 nan 8.310 nan 0.000 0.485 23 I N 5.264 125.882 120.570 0.080 0.000 2.349 23 I HA 0.145 4.315 4.170 0.000 0.000 0.302 23 I C 0.623 176.805 176.117 0.109 0.000 1.180 23 I CA -0.031 61.300 61.300 0.053 0.000 1.405 23 I CB -0.106 37.851 38.000 -0.071 0.000 1.474 23 I HN 0.521 nan 8.210 nan 0.000 0.632 24 E N 4.460 124.758 120.200 0.163 0.000 2.312 24 E HA 0.241 4.591 4.350 0.000 0.000 0.259 24 E C -0.362 176.329 176.600 0.151 0.000 1.122 24 E CA -0.590 55.922 56.400 0.188 0.000 0.922 24 E CB 1.136 31.006 29.700 0.284 0.000 1.109 24 E HN 0.299 nan 8.360 nan 0.000 0.442 25 E N 1.187 121.473 120.200 0.144 0.000 2.109 25 E HA 0.336 4.686 4.350 0.000 0.000 0.278 25 E C -0.694 175.983 176.600 0.127 0.000 0.954 25 E CA -0.324 56.149 56.400 0.121 0.000 0.779 25 E CB 0.200 29.958 29.700 0.097 0.000 1.093 25 E HN 0.441 nan 8.360 nan 0.000 0.401 26 I N -0.113 120.527 120.570 0.118 0.000 3.170 26 I HA 0.707 4.877 4.170 0.000 0.000 0.312 26 I C -0.775 175.406 176.117 0.107 0.000 1.085 26 I CA -1.133 60.236 61.300 0.116 0.000 0.999 26 I CB 2.130 40.187 38.000 0.095 0.000 1.233 26 I HN 0.146 nan 8.210 nan 0.000 0.467 27 E N 2.051 122.321 120.200 0.116 0.000 2.191 27 E HA 0.540 4.890 4.350 0.000 0.000 0.263 27 E C -1.334 175.340 176.600 0.123 0.000 0.881 27 E CA -0.623 55.831 56.400 0.090 0.000 0.757 27 E CB 2.228 31.967 29.700 0.066 0.000 1.147 27 E HN 0.466 nan 8.360 nan 0.000 0.414 28 V N 2.469 122.440 119.914 0.095 0.000 2.347 28 V HA 0.603 4.723 4.120 0.000 0.000 0.280 28 V C 0.415 176.504 176.094 -0.008 0.000 1.021 28 V CA -1.009 61.346 62.300 0.093 0.000 0.847 28 V CB 1.123 33.035 31.823 0.148 0.000 0.990 28 V HN 0.843 nan 8.190 nan 0.000 0.444 29 A N 8.473 131.264 122.820 -0.048 0.000 2.406 29 A HA 0.575 4.895 4.320 0.000 0.000 0.243 29 A C -1.904 175.649 177.584 -0.052 0.000 1.082 29 A CA -0.917 51.090 52.037 -0.051 0.000 0.786 29 A CB -0.163 18.801 19.000 -0.060 0.000 1.029 29 A HN 0.676 nan 8.150 nan 0.000 0.495 30 P HA 0.228 nan 4.420 nan 0.000 0.274 30 P C -2.748 174.532 177.300 -0.032 0.000 1.237 30 P CA -1.333 61.749 63.100 -0.031 0.000 0.793 30 P CB -0.068 31.617 31.700 -0.024 0.000 0.977 31 P HA 0.148 nan 4.420 nan 0.000 0.271 31 P C 0.031 177.316 177.300 -0.024 0.000 1.226 31 P CA 0.235 63.320 63.100 -0.024 0.000 0.765 31 P CB 0.929 32.623 31.700 -0.010 0.000 0.835 32 K N 1.255 121.637 120.400 -0.031 0.000 2.829 32 K HA 0.215 4.535 4.320 0.000 0.000 0.302 32 K C 0.511 177.096 176.600 -0.024 0.000 1.028 32 K CA -0.391 55.879 56.287 -0.028 0.000 1.054 32 K CB -0.234 32.246 32.500 -0.033 0.000 1.279 32 K HN 0.346 nan 8.250 nan 0.000 0.485 33 T N 2.396 116.936 114.554 -0.023 0.000 2.871 33 T HA 0.013 4.363 4.350 0.000 0.000 0.296 33 T C -0.034 174.652 174.700 -0.023 0.000 0.998 33 T CA 0.418 62.505 62.100 -0.020 0.000 1.162 33 T CB 0.022 68.878 68.868 -0.019 0.000 0.947 33 T HN 0.438 nan 8.240 nan 0.000 0.536 34 K N 0.624 121.012 120.400 -0.019 0.000 3.069 34 K HA -0.199 4.121 4.320 0.000 0.000 0.267 34 K C 0.148 176.735 176.600 -0.023 0.000 1.082 34 K CA 0.925 57.200 56.287 -0.020 0.000 0.782 34 K CB -1.039 31.448 32.500 -0.021 0.000 1.230 34 K HN 0.716 nan 8.250 nan 0.000 0.488 35 E N -0.487 119.700 120.200 -0.022 0.000 2.316 35 E HA 0.649 4.999 4.350 0.000 0.000 0.258 35 E C -0.727 175.866 176.600 -0.013 0.000 0.952 35 E CA -1.198 55.187 56.400 -0.024 0.000 0.818 35 E CB 2.267 31.947 29.700 -0.033 0.000 1.260 35 E HN -0.049 nan 8.360 nan 0.000 0.416 36 V N 1.247 121.158 119.914 -0.006 0.000 2.711 36 V HA 0.334 4.454 4.120 0.000 0.000 0.304 36 V C -0.739 175.368 176.094 0.021 0.000 1.097 36 V CA -0.785 61.519 62.300 0.006 0.000 0.906 36 V CB 1.884 33.709 31.823 0.004 0.000 1.015 36 V HN 0.529 nan 8.190 nan 0.000 0.427 37 R N 4.021 124.542 120.500 0.035 0.000 2.297 37 R HA 0.768 5.108 4.340 0.000 0.000 0.308 37 R C -1.164 175.182 176.300 0.077 0.000 1.029 37 R CA -0.270 55.873 56.100 0.072 0.000 0.929 37 R CB 0.862 31.216 30.300 0.089 0.000 1.046 37 R HN 0.721 nan 8.270 nan 0.000 0.461 38 I N 3.262 123.872 120.570 0.066 0.000 2.569 38 I HA 0.304 4.474 4.170 0.000 0.000 0.296 38 I C -0.467 175.553 176.117 -0.162 0.000 1.028 38 I CA -0.952 60.334 61.300 -0.023 0.000 1.082 38 I CB 2.188 40.164 38.000 -0.040 0.000 1.264 38 I HN 0.470 nan 8.210 nan 0.000 0.429 39 K N 6.415 126.622 120.400 -0.322 0.000 2.263 39 K HA 0.406 4.726 4.320 0.000 0.000 0.272 39 K C -0.693 175.594 176.600 -0.521 0.000 1.033 39 K CA -0.654 55.211 56.287 -0.702 0.000 0.884 39 K CB 0.737 32.838 32.500 -0.664 0.000 1.107 39 K HN 0.424 nan 8.250 nan 0.000 0.460 40 I N 6.663 126.838 120.570 -0.658 0.000 2.533 40 I HA -0.051 4.119 4.170 0.000 0.000 0.284 40 I C 1.269 176.970 176.117 -0.693 0.000 1.109 40 I CA 0.300 61.200 61.300 -0.666 0.000 1.412 40 I CB 0.530 37.990 38.000 -0.899 0.000 1.396 40 I HN 0.808 nan 8.210 nan 0.000 0.543 41 L N 5.052 126.071 121.223 -0.339 0.000 2.221 41 L HA 0.282 4.622 4.340 0.000 0.000 0.202 41 L C 0.862 177.751 176.870 0.031 0.000 1.074 41 L CA 0.531 55.289 54.840 -0.136 0.000 0.795 41 L CB 0.050 42.065 42.059 -0.073 0.000 0.960 41 L HN 0.759 nan 8.230 nan 0.000 0.458 42 A N -1.171 121.658 122.820 0.015 0.000 2.594 42 A HA 0.638 4.958 4.320 0.000 0.000 0.295 42 A C -0.914 176.726 177.584 0.094 0.000 1.071 42 A CA -0.260 51.853 52.037 0.127 0.000 0.685 42 A CB 1.936 20.983 19.000 0.078 0.000 1.285 42 A HN -0.095 nan 8.150 nan 0.000 0.405 43 T N 0.089 114.744 114.554 0.170 0.000 3.041 43 T HA 0.630 4.980 4.350 0.000 0.000 0.321 43 T C -0.019 174.790 174.700 0.181 0.000 1.184 43 T CA 0.375 62.576 62.100 0.169 0.000 1.050 43 T CB 1.118 70.150 68.868 0.273 0.000 1.159 43 T HN 1.771 nan 8.240 nan 0.000 0.469 44 G N 3.007 111.874 108.800 0.111 0.000 2.437 44 G HA2 0.652 4.612 3.960 0.000 0.000 0.319 44 G HA3 0.652 4.612 3.960 0.000 0.000 0.319 44 G C -0.352 174.610 174.900 0.103 0.000 1.158 44 G CA -0.831 44.318 45.100 0.081 0.000 0.899 44 G HN 0.873 nan 8.290 nan 0.000 0.502 45 I N 1.044 121.638 120.570 0.040 0.000 2.291 45 I HA 0.164 4.334 4.170 0.000 0.000 0.292 45 I C 0.496 176.551 176.117 -0.102 0.000 1.064 45 I CA -0.382 60.901 61.300 -0.028 0.000 1.269 45 I CB 0.726 38.544 38.000 -0.303 0.000 1.418 45 I HN 0.309 nan 8.210 nan 0.000 0.485 46 C N 6.454 125.704 119.300 -0.083 0.000 2.398 46 C HA 0.330 4.790 4.460 0.000 0.000 0.364 46 C C 2.048 177.008 174.990 -0.050 0.000 1.219 46 C CA -0.564 58.425 59.018 -0.049 0.000 2.312 46 C CB 1.230 28.963 27.740 -0.011 0.000 2.428 46 C HN 0.940 nan 8.230 nan 0.000 0.564 47 R N 1.673 122.136 120.500 -0.063 0.000 2.120 47 R HA -0.057 4.283 4.340 0.000 0.000 0.234 47 R C 1.894 178.000 176.300 -0.324 0.000 1.123 47 R CA 2.588 58.615 56.100 -0.122 0.000 0.975 47 R CB -1.086 29.171 30.300 -0.071 0.000 0.866 47 R HN 0.906 nan 8.270 nan 0.000 0.446 48 T N 0.908 115.286 114.554 -0.294 0.000 2.867 48 T HA -0.079 4.271 4.350 0.000 0.000 0.268 48 T C 0.936 175.605 174.700 -0.051 0.000 1.057 48 T CA 1.413 63.267 62.100 -0.409 0.000 1.136 48 T CB -0.253 68.537 68.868 -0.130 0.000 0.874 48 T HN 0.303 nan 8.240 nan 0.000 0.466 49 D N 1.165 121.635 120.400 0.117 0.000 2.144 49 D HA -0.100 4.540 4.640 0.000 0.000 0.199 49 D C 1.870 178.316 176.300 0.243 0.000 0.984 49 D CA 1.055 55.135 54.000 0.134 0.000 0.834 49 D CB -0.355 40.639 40.800 0.324 0.000 0.955 49 D HN 0.351 nan 8.370 nan 0.000 0.465 50 D N -0.503 120.073 120.400 0.292 0.000 2.219 50 D HA -0.104 4.536 4.640 0.000 0.000 0.205 50 D C 1.784 178.256 176.300 0.286 0.000 0.970 50 D CA 0.797 55.017 54.000 0.366 0.000 0.851 50 D CB 0.027 41.009 40.800 0.303 0.000 0.943 50 D HN 0.394 nan 8.370 nan 0.000 0.488 51 H N -1.167 117.997 119.070 0.158 0.000 2.352 51 H HA -0.102 4.454 4.556 0.000 0.000 0.299 51 H C 2.113 177.503 175.328 0.103 0.000 1.097 51 H CA 1.042 57.163 56.048 0.121 0.000 1.311 51 H CB 0.266 30.099 29.762 0.118 0.000 1.377 51 H HN 0.063 nan 8.280 nan 0.000 0.504 52 V N 1.154 121.192 119.914 0.207 0.000 2.295 52 V HA -0.243 3.877 4.120 0.000 0.000 0.246 52 V C 2.417 178.596 176.094 0.142 0.000 1.049 52 V CA 1.626 64.001 62.300 0.124 0.000 1.024 52 V CB -0.414 31.376 31.823 -0.056 0.000 0.648 52 V HN 0.380 nan 8.190 nan 0.000 0.447 53 I N -0.288 120.331 120.570 0.081 0.000 2.127 53 I HA -0.273 3.897 4.170 0.000 0.000 0.241 53 I C 2.585 178.735 176.117 0.055 0.000 1.075 53 I CA 1.639 62.948 61.300 0.013 0.000 1.334 53 I CB -0.435 37.549 38.000 -0.028 0.000 1.040 53 I HN 0.217 nan 8.210 nan 0.000 0.405 54 K N 0.711 121.175 120.400 0.108 0.000 2.147 54 K HA -0.075 4.245 4.320 0.000 0.000 0.205 54 K C 1.256 177.903 176.600 0.079 0.000 1.049 54 K CA 1.216 57.560 56.287 0.096 0.000 0.936 54 K CB -0.476 32.104 32.500 0.133 0.000 0.722 54 K HN 0.520 nan 8.250 nan 0.000 0.446 55 G N -0.564 108.301 108.800 0.108 0.000 2.141 55 G HA2 -0.257 3.703 3.960 0.000 0.000 0.231 55 G HA3 -0.257 3.703 3.960 0.000 0.000 0.231 55 G C 0.647 175.594 174.900 0.079 0.000 0.984 55 G CA 0.698 45.862 45.100 0.107 0.000 0.660 55 G HN 0.377 nan 8.290 nan 0.000 0.525 56 T N -2.465 112.130 114.554 0.067 0.000 3.169 56 T HA 0.639 4.989 4.350 0.000 0.000 0.250 56 T C 0.711 175.409 174.700 -0.003 0.000 1.111 56 T CA 0.501 62.603 62.100 0.003 0.000 1.010 56 T CB 0.390 69.215 68.868 -0.071 0.000 0.984 56 T HN 0.345 nan 8.240 nan 0.000 0.537 57 M N 2.893 122.535 119.600 0.070 0.000 2.238 57 M HA 0.328 4.808 4.480 0.000 0.000 0.278 57 M C -0.784 175.565 176.300 0.082 0.000 1.040 57 M CA -1.023 54.327 55.300 0.083 0.000 0.969 57 M CB 2.453 35.154 32.600 0.169 0.000 1.694 57 M HN 0.133 nan 8.290 nan 0.000 0.472 58 V N 2.221 122.164 119.914 0.047 0.000 2.644 58 V HA 0.490 4.610 4.120 0.000 0.000 0.305 58 V C 0.050 176.137 176.094 -0.012 0.000 1.053 58 V CA 0.234 62.550 62.300 0.026 0.000 1.186 58 V CB 0.580 32.406 31.823 0.005 0.000 0.895 58 V HN 0.931 nan 8.190 nan 0.000 0.490 59 S N 3.213 118.867 115.700 -0.078 0.000 2.543 59 S HA 0.518 4.988 4.470 0.000 0.000 0.274 59 S C -0.790 173.546 174.600 -0.439 0.000 1.149 59 S CA -1.019 57.015 58.200 -0.278 0.000 0.866 59 S CB 1.739 64.686 63.200 -0.422 0.000 1.111 59 S HN 0.945 nan 8.310 nan 0.000 0.457 60 K N 1.517 121.605 120.400 -0.520 0.000 2.087 60 K HA 0.659 4.980 4.320 0.000 0.000 0.255 60 K C -1.289 174.936 176.600 -0.626 0.000 0.988 60 K CA -0.331 55.670 56.287 -0.476 0.000 0.915 60 K CB 0.757 32.805 32.500 -0.754 0.000 1.043 60 K HN 0.454 nan 8.250 nan 0.000 0.457 61 F N 1.101 121.031 119.950 -0.033 0.000 2.588 61 F HA 0.367 4.894 4.527 0.000 0.000 0.314 61 F C -1.912 173.981 175.800 0.155 0.000 1.069 61 F CA -2.040 55.987 58.000 0.046 0.000 0.931 61 F CB 1.498 40.514 39.000 0.026 0.000 1.260 61 F HN 0.402 nan 8.300 nan 0.000 0.465 62 P HA 0.377 nan 4.420 nan 0.000 0.276 62 P C -1.354 175.970 177.300 0.042 0.000 1.252 62 P CA -0.323 62.843 63.100 0.110 0.000 0.802 62 P CB 2.372 33.856 31.700 -0.361 0.000 1.035 63 V N 1.727 121.605 119.914 -0.059 0.000 3.012 63 V HA 0.436 4.556 4.120 0.000 0.000 0.307 63 V C -1.045 174.980 176.094 -0.114 0.000 1.166 63 V CA -0.994 61.258 62.300 -0.080 0.000 0.974 63 V CB 2.135 33.849 31.823 -0.182 0.000 1.040 63 V HN 0.358 nan 8.190 nan 0.000 0.428 64 I N 6.801 127.300 120.570 -0.118 0.000 2.337 64 I HA 0.397 4.567 4.170 0.000 0.000 0.285 64 I C 0.382 176.469 176.117 -0.050 0.000 1.041 64 I CA -0.606 60.629 61.300 -0.108 0.000 1.199 64 I CB 1.491 39.271 38.000 -0.367 0.000 1.370 64 I HN 0.643 nan 8.210 nan 0.000 0.470 65 V N 3.349 123.223 119.914 -0.066 0.000 3.653 65 V HA 0.943 5.063 4.120 0.000 0.000 0.282 65 V C 0.568 176.330 176.094 -0.552 0.000 0.993 65 V CA -0.192 61.873 62.300 -0.391 0.000 0.986 65 V CB 0.810 32.198 31.823 -0.725 0.000 1.249 65 V HN 0.979 nan 8.190 nan 0.000 0.423 66 G N 0.278 108.649 108.800 -0.716 0.000 3.069 66 G HA2 0.121 4.081 3.960 0.000 0.000 0.686 66 G HA3 0.121 4.081 3.960 0.000 0.000 0.686 66 G C -0.366 174.447 174.900 -0.145 0.000 1.161 66 G CA 0.155 44.617 45.100 -1.064 0.000 0.804 66 G HN 2.243 nan 8.290 nan 0.000 0.608 67 H N 0.010 119.015 119.070 -0.109 0.000 3.950 67 H HA 0.261 4.817 4.556 0.000 0.000 0.262 67 H C 0.368 175.729 175.328 0.056 0.000 1.115 67 H CA 0.445 56.508 56.048 0.024 0.000 1.171 67 H CB 0.801 30.571 29.762 0.013 0.000 1.477 67 H HN 0.578 nan 8.280 nan 0.000 0.729 68 E N 1.752 121.769 120.200 -0.305 0.000 2.001 68 E HA 0.576 4.926 4.350 0.000 0.000 0.279 68 E C -0.890 175.698 176.600 -0.019 0.000 1.045 68 E CA -0.303 56.040 56.400 -0.095 0.000 0.833 68 E CB 0.446 30.049 29.700 -0.162 0.000 1.077 68 E HN 0.523 nan 8.360 nan 0.000 0.397 69 A N 3.225 126.057 122.820 0.020 0.000 2.566 69 A HA 0.594 4.914 4.320 0.000 0.000 0.290 69 A C -1.012 176.570 177.584 -0.004 0.000 1.071 69 A CA -0.819 51.222 52.037 0.007 0.000 0.658 69 A CB 1.924 20.915 19.000 -0.014 0.000 1.285 69 A HN 0.425 nan 8.150 nan 0.000 0.427 70 T N 0.004 114.541 114.554 -0.028 0.000 2.876 70 T HA 0.814 5.164 4.350 0.000 0.000 0.289 70 T C 0.143 174.794 174.700 -0.081 0.000 1.014 70 T CA 0.021 62.099 62.100 -0.037 0.000 0.986 70 T CB 1.836 70.687 68.868 -0.028 0.000 1.021 70 T HN 1.777 nan 8.240 nan 0.000 0.458 71 G N 1.074 109.825 108.800 -0.081 0.000 2.749 71 G HA2 0.698 4.658 3.960 0.000 0.000 0.300 71 G HA3 0.698 4.658 3.960 0.000 0.000 0.300 71 G C -1.891 172.955 174.900 -0.091 0.000 1.352 71 G CA -0.696 44.330 45.100 -0.124 0.000 0.789 71 G HN 0.607 nan 8.290 nan 0.000 0.509 72 I N 0.535 121.039 120.570 -0.111 0.000 2.569 72 I HA 0.358 4.528 4.170 0.000 0.000 0.296 72 I C 0.015 176.098 176.117 -0.058 0.000 1.028 72 I CA -0.907 60.351 61.300 -0.070 0.000 1.082 72 I CB 1.766 39.727 38.000 -0.066 0.000 1.264 72 I HN 0.138 nan 8.210 nan 0.000 0.429 73 V N 5.610 125.509 119.914 -0.024 0.000 2.415 73 V HA 0.048 4.169 4.120 0.000 0.000 0.267 73 V C 1.527 177.631 176.094 0.017 0.000 1.042 73 V CA -0.025 62.273 62.300 -0.003 0.000 1.000 73 V CB 0.569 32.394 31.823 0.003 0.000 1.015 73 V HN 0.821 nan 8.190 nan 0.000 0.478 74 E N 3.859 124.087 120.200 0.047 0.000 2.112 74 E HA -0.049 4.301 4.350 0.000 0.000 0.190 74 E C 0.663 177.304 176.600 0.069 0.000 0.979 74 E CA 1.199 57.656 56.400 0.095 0.000 0.814 74 E CB 0.559 30.398 29.700 0.231 0.000 0.762 74 E HN 0.822 nan 8.360 nan 0.000 0.460 75 S N -0.315 115.417 115.700 0.055 0.000 2.565 75 S HA 0.493 4.963 4.470 0.000 0.000 0.274 75 S C -0.322 174.291 174.600 0.023 0.000 1.144 75 S CA -0.927 57.294 58.200 0.034 0.000 0.849 75 S CB 0.798 64.015 63.200 0.030 0.000 1.103 75 S HN 0.262 nan 8.310 nan 0.000 0.455 76 I N -0.165 120.413 120.570 0.013 0.000 2.607 76 I HA 0.938 5.108 4.170 0.000 0.000 0.305 76 I C 0.522 176.640 176.117 0.002 0.000 0.995 76 I CA -0.949 60.355 61.300 0.007 0.000 1.148 76 I CB 1.318 39.321 38.000 0.004 0.000 1.323 76 I HN 0.849 nan 8.210 nan 0.000 0.461 77 G N 2.347 111.145 108.800 -0.003 0.000 2.588 77 G HA2 0.165 4.125 3.960 0.000 0.000 0.281 77 G HA3 0.165 4.125 3.960 0.000 0.000 0.281 77 G C -0.546 174.350 174.900 -0.007 0.000 1.236 77 G CA -0.508 44.587 45.100 -0.008 0.000 0.969 77 G HN 0.805 nan 8.290 nan 0.000 0.504 78 E N -0.195 119.999 120.200 -0.009 0.000 2.415 78 E HA 0.282 4.632 4.350 0.000 0.000 0.263 78 E C 1.268 177.863 176.600 -0.009 0.000 0.995 78 E CA 1.163 57.558 56.400 -0.008 0.000 0.915 78 E CB 0.540 30.235 29.700 -0.009 0.000 0.951 78 E HN 1.094 nan 8.360 nan 0.000 0.449 79 G N 3.154 111.950 108.800 -0.007 0.000 2.199 79 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 79 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 79 G C 0.371 175.267 174.900 -0.007 0.000 0.982 79 G CA 0.209 45.304 45.100 -0.007 0.000 0.632 79 G HN 0.514 nan 8.290 nan 0.000 0.529 80 V N 1.561 121.471 119.914 -0.007 0.000 2.740 80 V HA 0.454 4.574 4.120 0.000 0.000 0.303 80 V C 1.654 177.746 176.094 -0.004 0.000 1.054 80 V CA 1.608 63.904 62.300 -0.006 0.000 1.106 80 V CB 1.375 33.195 31.823 -0.005 0.000 0.957 80 V HN 0.856 nan 8.190 nan 0.000 0.486 81 T N -2.050 112.501 114.554 -0.004 0.000 2.992 81 T HA -0.039 4.311 4.350 0.000 0.000 0.255 81 T C 1.393 176.093 174.700 -0.001 0.000 0.938 81 T CA 0.513 62.612 62.100 -0.002 0.000 0.895 81 T CB 0.026 68.893 68.868 -0.002 0.000 1.221 81 T HN 0.703 nan 8.240 nan 0.000 0.512 82 T N 1.366 115.919 114.554 -0.001 0.000 3.088 82 T HA 0.378 4.728 4.350 0.000 0.000 0.259 82 T C 0.653 175.354 174.700 0.002 0.000 1.122 82 T CA 0.496 62.596 62.100 0.000 0.000 1.095 82 T CB -0.576 68.292 68.868 -0.000 0.000 0.930 82 T HN 0.696 nan 8.240 nan 0.000 0.508 83 V N -1.572 118.343 119.914 0.001 0.000 3.159 83 V HA 0.853 4.973 4.120 0.000 0.000 0.308 83 V C -1.477 174.618 176.094 0.003 0.000 1.190 83 V CA -1.658 60.643 62.300 0.002 0.000 1.037 83 V CB 2.343 34.167 31.823 0.001 0.000 1.060 83 V HN 0.558 nan 8.190 nan 0.000 0.437 84 K N 0.551 120.954 120.400 0.004 0.000 2.508 84 K HA 0.761 5.081 4.320 0.000 0.000 0.260 84 K C -3.330 173.274 176.600 0.007 0.000 0.949 84 K CA -2.045 54.245 56.287 0.005 0.000 0.834 84 K CB 2.080 34.583 32.500 0.005 0.000 1.365 84 K HN 0.428 nan 8.250 nan 0.000 0.437 85 P HA -0.041 nan 4.420 nan 0.000 0.261 85 P C 0.571 177.877 177.300 0.010 0.000 1.173 85 P CA 1.755 64.864 63.100 0.014 0.000 0.760 85 P CB 0.519 32.229 31.700 0.017 0.000 0.783 86 G N 2.010 110.815 108.800 0.008 0.000 2.254 86 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 86 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 86 G C 0.012 174.912 174.900 -0.000 0.000 1.003 86 G CA -0.334 44.769 45.100 0.004 0.000 0.622 86 G HN 0.504 nan 8.290 nan 0.000 0.507 87 D N 1.244 121.644 120.400 0.000 0.000 2.443 87 D HA 0.396 5.036 4.640 0.000 0.000 0.239 87 D C 0.608 176.904 176.300 -0.007 0.000 1.136 87 D CA 0.342 54.341 54.000 -0.001 0.000 0.879 87 D CB 1.096 41.897 40.800 0.001 0.000 1.195 87 D HN 0.497 nan 8.370 nan 0.000 0.443 88 K N 1.303 121.700 120.400 -0.005 0.000 2.205 88 K HA 0.451 4.771 4.320 0.000 0.000 0.279 88 K C -0.496 176.100 176.600 -0.005 0.000 1.027 88 K CA -0.592 55.689 56.287 -0.010 0.000 0.932 88 K CB 0.700 33.197 32.500 -0.004 0.000 1.032 88 K HN 0.298 nan 8.250 nan 0.000 0.466 89 V N 0.774 120.681 119.914 -0.012 0.000 3.181 89 V HA 0.631 4.751 4.120 0.000 0.000 0.307 89 V C -1.001 175.090 176.094 -0.005 0.000 1.310 89 V CA -1.087 61.210 62.300 -0.005 0.000 1.067 89 V CB 1.699 33.517 31.823 -0.008 0.000 1.081 89 V HN 0.728 nan 8.190 nan 0.000 0.453 90 I N 2.348 122.922 120.570 0.005 0.000 2.500 90 I HA 0.441 4.611 4.170 0.000 0.000 0.286 90 I C -2.728 173.393 176.117 0.008 0.000 1.063 90 I CA -1.827 59.480 61.300 0.012 0.000 1.062 90 I CB 2.924 40.947 38.000 0.038 0.000 1.223 90 I HN 0.560 nan 8.210 nan 0.000 0.435 91 P HA 0.136 nan 4.420 nan 0.000 0.267 91 P C -1.078 176.218 177.300 -0.007 0.000 1.205 91 P CA 0.053 63.160 63.100 0.011 0.000 0.765 91 P CB 0.763 32.483 31.700 0.034 0.000 0.828 92 L N 4.817 126.005 121.223 -0.060 0.000 2.280 92 L HA 0.349 4.689 4.340 0.000 0.000 0.287 92 L C 1.754 178.506 176.870 -0.198 0.000 1.023 92 L CA -0.811 53.909 54.840 -0.200 0.000 0.819 92 L CB 0.571 42.493 42.059 -0.227 0.000 1.212 92 L HN 0.361 nan 8.230 nan 0.000 0.420 93 F N 2.098 121.904 119.950 -0.241 0.000 2.407 93 F HA 0.089 4.616 4.527 0.000 0.000 0.299 93 F C 0.500 176.144 175.800 -0.260 0.000 1.097 93 F CA 0.061 57.912 58.000 -0.249 0.000 1.422 93 F CB 0.013 38.832 39.000 -0.302 0.000 1.067 93 F HN 0.302 nan 8.300 nan 0.000 0.539 94 L N 4.339 125.042 121.223 -0.867 0.000 2.277 94 L HA 0.563 4.903 4.340 0.000 0.000 0.284 94 L C -2.444 174.214 176.870 -0.352 0.000 1.028 94 L CA -2.641 51.854 54.840 -0.575 0.000 0.835 94 L CB 0.811 42.401 42.059 -0.783 0.000 1.215 94 L HN -0.205 nan 8.230 nan 0.000 0.425 95 P HA 0.136 nan 4.420 nan 0.000 0.297 95 P C -1.410 175.840 177.300 -0.084 0.000 1.303 95 P CA -0.460 62.566 63.100 -0.123 0.000 0.753 95 P CB 0.703 32.350 31.700 -0.088 0.000 1.281 96 Q N -0.568 119.199 119.800 -0.056 0.000 3.825 96 Q HA 0.194 4.534 4.340 0.000 0.000 0.218 96 Q C 0.706 176.689 176.000 -0.027 0.000 0.882 96 Q CA -0.342 55.441 55.803 -0.034 0.000 0.766 96 Q CB -0.481 28.244 28.738 -0.021 0.000 1.497 96 Q HN 0.564 nan 8.270 nan 0.000 0.428 97 C N 1.031 120.313 119.300 -0.029 0.000 2.422 97 C HA 0.072 4.532 4.460 0.000 0.000 0.286 97 C C 1.289 176.268 174.990 -0.017 0.000 1.412 97 C CA 0.720 59.723 59.018 -0.024 0.000 1.786 97 C CB -0.746 26.979 27.740 -0.025 0.000 1.835 97 C HN 1.032 nan 8.230 nan 0.000 0.533 98 R N -0.225 120.266 120.500 -0.015 0.000 3.977 98 R HA -0.179 4.161 4.340 0.000 0.000 0.428 98 R C 0.869 177.164 176.300 -0.009 0.000 1.079 98 R CA 1.631 57.725 56.100 -0.010 0.000 1.269 98 R CB -1.698 28.597 30.300 -0.008 0.000 1.856 98 R HN 0.678 nan 8.270 nan 0.000 0.551 99 E N 0.010 120.203 120.200 -0.012 0.000 2.372 99 E HA 0.041 4.391 4.350 0.000 0.000 0.201 99 E C 1.285 177.879 176.600 -0.011 0.000 0.938 99 E CA 0.962 57.356 56.400 -0.011 0.000 0.944 99 E CB 0.184 29.876 29.700 -0.012 0.000 0.937 99 E HN 0.520 nan 8.360 nan 0.000 0.495 100 C N 1.311 120.604 119.300 -0.012 0.000 2.480 100 C HA 0.343 4.803 4.460 0.000 0.000 0.358 100 C C 1.831 176.816 174.990 -0.010 0.000 1.309 100 C CA -0.894 58.117 59.018 -0.012 0.000 2.465 100 C CB 0.505 28.236 27.740 -0.015 0.000 2.379 100 C HN 0.111 nan 8.230 nan 0.000 0.642 101 N N 1.369 120.064 118.700 -0.009 0.000 2.011 101 N HA -0.147 4.593 4.740 0.000 0.000 0.199 101 N C 2.035 177.541 175.510 -0.006 0.000 1.047 101 N CA 2.501 55.547 53.050 -0.007 0.000 0.863 101 N CB -1.110 37.373 38.487 -0.007 0.000 1.056 101 N HN 0.940 nan 8.380 nan 0.000 0.427 102 A N -0.000 122.815 122.820 -0.008 0.000 2.032 102 A HA -0.170 4.151 4.320 0.000 0.000 0.221 102 A C 2.550 180.131 177.584 -0.006 0.000 1.165 102 A CA 1.471 53.504 52.037 -0.006 0.000 0.645 102 A CB -0.916 18.079 19.000 -0.008 0.000 0.807 102 A HN 0.495 nan 8.150 nan 0.000 0.453 103 C N -2.187 117.109 119.300 -0.007 0.000 2.507 103 C HA 0.143 4.603 4.460 0.000 0.000 0.280 103 C C 2.673 177.661 174.990 -0.004 0.000 1.345 103 C CA 0.724 59.738 59.018 -0.007 0.000 1.736 103 C CB -0.959 26.775 27.740 -0.010 0.000 2.060 103 C HN 0.611 nan 8.230 nan 0.000 0.498 104 R N 1.555 122.052 120.500 -0.005 0.000 2.189 104 R HA 0.064 4.404 4.340 0.000 0.000 0.218 104 R C 0.699 176.998 176.300 -0.002 0.000 1.074 104 R CA 0.467 56.565 56.100 -0.003 0.000 0.991 104 R CB -0.437 29.861 30.300 -0.004 0.000 0.883 104 R HN 0.435 nan 8.270 nan 0.000 0.457 105 N N 0.458 119.157 118.700 -0.002 0.000 2.434 105 N HA 0.073 4.813 4.740 0.000 0.000 0.272 105 N C -1.969 173.541 175.510 -0.000 0.000 1.040 105 N CA -2.003 51.047 53.050 -0.001 0.000 0.956 105 N CB 1.568 40.054 38.487 -0.001 0.000 1.108 105 N HN -0.097 nan 8.380 nan 0.000 0.481 106 P HA -0.053 nan 4.420 nan 0.000 0.222 106 P C -0.072 177.228 177.300 0.000 0.000 1.147 106 P CA 1.081 64.181 63.100 0.001 0.000 0.790 106 P CB 0.528 32.229 31.700 0.001 0.000 0.780 107 D N -0.393 120.008 120.400 0.000 0.000 2.349 107 D HA 0.147 4.787 4.640 0.000 0.000 0.214 107 D C 1.178 177.479 176.300 0.000 0.000 1.063 107 D CA 0.363 54.363 54.000 0.000 0.000 0.847 107 D CB 0.503 41.304 40.800 0.001 0.000 0.933 107 D HN 0.160 nan 8.370 nan 0.000 0.513 108 G N 0.859 109.659 108.800 0.001 0.000 2.473 108 G HA2 0.351 4.311 3.960 0.000 0.000 0.321 108 G HA3 0.351 4.311 3.960 0.000 0.000 0.321 108 G C 0.484 175.386 174.900 0.003 0.000 1.200 108 G CA -0.524 44.577 45.100 0.001 0.000 0.963 108 G HN 0.012 nan 8.290 nan 0.000 0.483 109 N N -0.028 118.677 118.700 0.007 0.000 2.028 109 N HA 0.004 4.744 4.740 0.000 0.000 0.230 109 N C 0.134 175.649 175.510 0.008 0.000 1.354 109 N CA -0.257 52.801 53.050 0.013 0.000 0.855 109 N CB 0.078 38.582 38.487 0.028 0.000 1.111 109 N HN 0.345 nan 8.380 nan 0.000 0.480 110 L N 3.110 124.337 121.223 0.006 0.000 2.505 110 L HA 0.254 4.594 4.340 0.000 0.000 0.279 110 L C 0.204 177.066 176.870 -0.014 0.000 1.211 110 L CA -0.734 54.105 54.840 -0.002 0.000 1.059 110 L CB -1.020 41.040 42.059 0.002 0.000 1.340 110 L HN 0.327 nan 8.230 nan 0.000 0.447 111 C N 4.316 123.601 119.300 -0.025 0.000 2.665 111 C HA -0.031 4.429 4.460 0.000 0.000 0.416 111 C C 2.288 177.261 174.990 -0.030 0.000 1.305 111 C CA -0.142 58.858 59.018 -0.030 0.000 1.903 111 C CB -0.353 27.362 27.740 -0.042 0.000 2.704 111 C HN 0.932 nan 8.230 nan 0.000 0.629 112 I N 3.319 123.873 120.570 -0.027 0.000 2.454 112 I HA -0.106 4.065 4.170 0.000 0.000 0.254 112 I C 2.212 178.310 176.117 -0.033 0.000 1.156 112 I CA 1.372 62.656 61.300 -0.026 0.000 1.433 112 I CB -0.251 37.736 38.000 -0.022 0.000 1.082 112 I HN 0.738 nan 8.210 nan 0.000 0.432 113 R N 0.395 120.872 120.500 -0.038 0.000 2.325 113 R HA 0.112 4.452 4.340 0.000 0.000 0.214 113 R C 0.396 176.665 176.300 -0.053 0.000 0.961 113 R CA -0.122 55.950 56.100 -0.046 0.000 1.086 113 R CB -0.173 30.097 30.300 -0.050 0.000 1.037 113 R HN 0.218 nan 8.270 nan 0.000 0.493 114 S N 1.603 117.274 115.700 -0.048 0.000 2.510 114 S HA -0.022 4.448 4.470 0.000 0.000 0.279 114 S C -0.088 174.480 174.600 -0.053 0.000 1.284 114 S CA -0.340 57.831 58.200 -0.048 0.000 1.059 114 S CB 0.939 64.119 63.200 -0.034 0.000 0.901 114 S HN 0.115 nan 8.310 nan 0.000 0.491 115 D N 3.683 124.042 120.400 -0.070 0.000 2.453 115 D HA 0.237 4.877 4.640 0.000 0.000 0.223 115 D C 0.271 176.509 176.300 -0.104 0.000 1.183 115 D CA -0.421 53.526 54.000 -0.089 0.000 0.933 115 D CB -0.307 40.426 40.800 -0.112 0.000 1.038 115 D HN 0.475 nan 8.370 nan 0.000 0.513 119 G N 2.225 110.985 108.800 -0.067 0.000 2.204 119 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 119 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 119 G C 0.819 175.673 174.900 -0.077 0.000 1.062 119 G CA 0.282 45.338 45.100 -0.073 0.000 0.798 119 G HN 0.528 nan 8.290 nan 0.000 0.496 120 R N 0.363 120.830 120.500 -0.055 0.000 2.120 120 R HA 0.024 4.364 4.340 0.000 0.000 0.234 120 R C 2.363 178.670 176.300 0.011 0.000 1.123 120 R CA 1.288 57.370 56.100 -0.028 0.000 0.975 120 R CB -0.376 29.911 30.300 -0.022 0.000 0.866 120 R HN 1.552 nan 8.270 nan 0.000 0.446 121 G N 1.072 109.890 108.800 0.029 0.000 2.233 121 G HA2 -0.285 3.675 3.960 0.000 0.000 0.270 121 G HA3 -0.285 3.675 3.960 0.000 0.000 0.270 121 G C 0.233 175.314 174.900 0.301 0.000 1.011 121 G CA 0.749 45.955 45.100 0.176 0.000 0.762 121 G HN 0.400 nan 8.290 nan 0.000 0.511 122 V N -3.899 116.071 119.914 0.093 0.000 3.119 122 V HA 0.890 5.010 4.120 0.000 0.000 0.311 122 V C 0.744 176.705 176.094 -0.222 0.000 1.259 122 V CA -1.514 60.760 62.300 -0.042 0.000 1.067 122 V CB 1.801 33.632 31.823 0.013 0.000 1.123 122 V HN 0.187 nan 8.190 nan 0.000 0.463 123 L N 0.128 121.177 121.223 -0.290 0.000 2.635 123 L HA 0.618 4.958 4.340 0.000 0.000 0.250 123 L C 2.230 179.019 176.870 -0.135 0.000 1.117 123 L CA -0.241 54.447 54.840 -0.254 0.000 0.834 123 L CB 1.056 42.941 42.059 -0.288 0.000 1.544 123 L HN 0.926 nan 8.230 nan 0.000 0.511 124 A N 0.541 123.296 122.820 -0.108 0.000 1.917 124 A HA -0.235 4.085 4.320 0.000 0.000 0.219 124 A C 1.498 179.047 177.584 -0.058 0.000 1.182 124 A CA 2.117 54.110 52.037 -0.072 0.000 0.633 124 A CB -0.841 18.123 19.000 -0.061 0.000 0.819 124 A HN 0.908 nan 8.150 nan 0.000 0.448 125 D N -1.965 118.399 120.400 -0.061 0.000 2.363 125 D HA 0.265 4.905 4.640 0.000 0.000 0.226 125 D C 1.127 177.404 176.300 -0.039 0.000 1.020 125 D CA 0.950 54.923 54.000 -0.045 0.000 0.892 125 D CB -0.757 40.018 40.800 -0.042 0.000 0.900 125 D HN 0.954 nan 8.370 nan 0.000 0.531 126 G N -0.284 108.488 108.800 -0.047 0.000 2.137 126 G HA2 -0.216 3.744 3.960 0.000 0.000 0.237 126 G HA3 -0.216 3.744 3.960 0.000 0.000 0.237 126 G C 0.333 175.221 174.900 -0.021 0.000 1.002 126 G CA 0.561 45.644 45.100 -0.028 0.000 0.702 126 G HN 0.843 nan 8.290 nan 0.000 0.515 127 T N -2.468 112.059 114.554 -0.045 0.000 2.888 127 T HA 0.836 5.186 4.350 0.000 0.000 0.288 127 T C 0.168 174.841 174.700 -0.045 0.000 1.063 127 T CA 0.288 62.367 62.100 -0.034 0.000 1.010 127 T CB 2.140 70.989 68.868 -0.032 0.000 1.214 127 T HN 1.148 nan 8.240 nan 0.000 0.533 128 T N -0.795 113.753 114.554 -0.009 0.000 2.952 128 T HA 0.630 4.980 4.350 0.000 0.000 0.286 128 T C 0.421 175.131 174.700 0.017 0.000 1.024 128 T CA -1.142 61.005 62.100 0.078 0.000 1.029 128 T CB 1.550 70.422 68.868 0.006 0.000 1.094 128 T HN 0.562 nan 8.240 nan 0.000 0.515 129 R N -0.399 120.071 120.500 -0.051 0.000 2.509 129 R HA 0.275 4.615 4.340 0.000 0.000 0.297 129 R C -0.958 175.097 176.300 -0.408 0.000 0.951 129 R CA -0.087 55.843 56.100 -0.282 0.000 1.103 129 R CB 0.193 30.255 30.300 -0.397 0.000 1.283 129 R HN 0.552 nan 8.270 nan 0.000 0.534 130 F N 0.646 120.564 119.950 -0.053 0.000 2.469 130 F HA 0.460 4.987 4.527 0.000 0.000 0.332 130 F C 0.445 176.215 175.800 -0.051 0.000 1.103 130 F CA -0.590 57.360 58.000 -0.084 0.000 0.979 130 F CB 1.944 40.841 39.000 -0.171 0.000 1.137 130 F HN -0.324 nan 8.300 nan 0.000 0.463 131 T N 1.398 116.061 114.554 0.183 0.000 2.912 131 T HA 0.513 4.863 4.350 0.000 0.000 0.299 131 T C -1.586 173.197 174.700 0.137 0.000 1.052 131 T CA -0.715 61.459 62.100 0.124 0.000 0.996 131 T CB 1.694 70.617 68.868 0.091 0.000 1.070 131 T HN 0.776 nan 8.240 nan 0.000 0.465 132 C N 3.658 123.057 119.300 0.165 0.000 2.599 132 C HA 0.557 5.017 4.460 0.000 0.000 0.354 132 C C -0.333 174.849 174.990 0.319 0.000 1.092 132 C CA -0.625 58.535 59.018 0.237 0.000 1.280 132 C CB -0.787 27.101 27.740 0.247 0.000 1.829 132 C HN 1.061 nan 8.230 nan 0.000 0.454 133 K N 4.677 125.207 120.400 0.217 0.000 3.150 133 K HA -0.188 4.132 4.320 0.000 0.000 0.267 133 K C 1.161 177.838 176.600 0.129 0.000 1.028 133 K CA 1.052 57.429 56.287 0.150 0.000 0.753 133 K CB -1.511 31.059 32.500 0.118 0.000 1.288 133 K HN 1.877 nan 8.250 nan 0.000 0.473 134 G N -0.103 108.765 108.800 0.114 0.000 2.990 134 G HA2 -0.417 3.543 3.960 0.000 0.000 0.225 134 G HA3 -0.417 3.543 3.960 0.000 0.000 0.225 134 G C 0.118 175.083 174.900 0.109 0.000 1.304 134 G CA 0.707 45.862 45.100 0.092 0.000 0.816 134 G HN 0.342 nan 8.290 nan 0.000 0.528 135 K N 3.032 123.522 120.400 0.151 0.000 2.382 135 K HA 0.394 4.714 4.320 0.000 0.000 0.275 135 K C -2.187 174.502 176.600 0.149 0.000 1.009 135 K CA -0.873 55.513 56.287 0.164 0.000 0.970 135 K CB 0.964 33.602 32.500 0.231 0.000 0.934 135 K HN 0.288 nan 8.250 nan 0.000 0.479 136 P HA 0.058 nan 4.420 nan 0.000 0.275 136 P C -0.681 176.613 177.300 -0.011 0.000 1.227 136 P CA -0.288 62.830 63.100 0.030 0.000 0.781 136 P CB 0.932 32.618 31.700 -0.023 0.000 0.906 137 V N 4.148 124.058 119.914 -0.007 0.000 2.483 137 V HA 0.257 4.377 4.120 0.000 0.000 0.295 137 V C 0.814 176.910 176.094 0.003 0.000 1.035 137 V CA -0.703 61.578 62.300 -0.033 0.000 0.896 137 V CB 0.853 32.627 31.823 -0.082 0.000 0.986 137 V HN 0.597 nan 8.190 nan 0.000 0.447 138 H N 2.819 121.938 119.070 0.082 0.000 2.547 138 H HA 0.417 4.973 4.556 0.000 0.000 0.362 138 H C -0.282 175.168 175.328 0.204 0.000 1.181 138 H CA -0.218 55.931 56.048 0.168 0.000 1.376 138 H CB 0.942 30.751 29.762 0.078 0.000 1.488 138 H HN 0.660 nan 8.280 nan 0.000 0.583 139 H N 0.587 119.869 119.070 0.353 0.000 2.499 139 H HA 0.139 4.695 4.556 0.000 0.000 0.352 139 H C -0.690 174.801 175.328 0.272 0.000 1.237 139 H CA -0.295 55.955 56.048 0.337 0.000 1.343 139 H CB 1.489 31.407 29.762 0.259 0.000 1.578 139 H HN 0.389 nan 8.280 nan 0.000 0.577 140 F N 0.970 121.032 119.950 0.185 0.000 2.507 140 F HA 0.201 4.728 4.527 0.000 0.000 0.325 140 F C 0.104 175.931 175.800 0.045 0.000 1.116 140 F CA -0.957 57.072 58.000 0.050 0.000 0.930 140 F CB 0.911 39.906 39.000 -0.009 0.000 1.146 140 F HN 0.574 nan 8.300 nan 0.000 0.447 141 M N 6.857 126.078 119.600 -0.631 0.000 2.299 141 M HA -0.391 4.089 4.480 0.000 0.000 0.180 141 M C 0.505 176.720 176.300 -0.143 0.000 0.826 141 M CA 0.729 55.728 55.300 -0.501 0.000 0.503 141 M CB -1.321 30.758 32.600 -0.867 0.000 1.063 141 M HN 0.793 nan 8.290 nan 0.000 0.886 142 N N -1.670 116.999 118.700 -0.052 0.000 2.690 142 N HA -0.240 4.500 4.740 0.000 0.000 0.249 142 N C 0.768 176.327 175.510 0.082 0.000 1.125 142 N CA 1.793 54.844 53.050 0.002 0.000 0.794 142 N CB -0.775 37.691 38.487 -0.034 0.000 1.152 142 N HN 0.912 nan 8.380 nan 0.000 0.571 143 T N -5.927 108.716 114.554 0.149 0.000 3.429 143 T HA 0.258 4.608 4.350 0.000 0.000 0.212 143 T C 0.205 175.062 174.700 0.261 0.000 0.980 143 T CA 0.730 62.943 62.100 0.189 0.000 1.201 143 T CB 0.618 69.592 68.868 0.176 0.000 1.289 143 T HN 0.144 nan 8.240 nan 0.000 0.346 144 S N 1.504 117.351 115.700 0.246 0.000 3.598 144 S HA -0.071 4.399 4.470 0.000 0.000 0.602 144 S C 0.634 175.275 174.600 0.069 0.000 0.614 144 S CA 0.539 58.835 58.200 0.160 0.000 1.417 144 S CB -1.413 61.905 63.200 0.197 0.000 0.922 144 S HN 1.206 nan 8.310 nan 0.000 0.924 145 T N -1.466 113.076 114.554 -0.019 0.000 2.975 145 T HA 0.315 4.665 4.350 0.000 0.000 0.257 145 T C 0.525 175.278 174.700 0.089 0.000 1.003 145 T CA -0.178 61.908 62.100 -0.023 0.000 0.932 145 T CB -0.055 68.795 68.868 -0.030 0.000 1.087 145 T HN 0.568 nan 8.240 nan 0.000 0.512 146 F N 3.287 123.223 119.950 -0.023 0.000 2.727 146 F HA 0.375 4.902 4.527 0.000 0.000 0.349 146 F C 1.014 176.753 175.800 -0.101 0.000 1.172 146 F CA -0.461 57.527 58.000 -0.020 0.000 1.355 146 F CB -0.185 38.870 39.000 0.091 0.000 1.546 146 F HN 0.217 nan 8.300 nan 0.000 0.596 147 T N -1.926 112.612 114.554 -0.027 0.000 2.840 147 T HA 0.138 4.488 4.350 0.000 0.000 0.317 147 T C 0.644 175.244 174.700 -0.168 0.000 1.401 147 T CA -0.556 61.521 62.100 -0.038 0.000 1.028 147 T CB 1.678 70.504 68.868 -0.070 0.000 1.317 147 T HN 0.327 nan 8.240 nan 0.000 0.495 148 E N 0.507 120.734 120.200 0.044 0.000 2.208 148 E HA 0.065 4.415 4.350 0.000 0.000 0.193 148 E C -0.504 175.895 176.600 -0.335 0.000 0.988 148 E CA 0.953 57.282 56.400 -0.119 0.000 0.828 148 E CB 0.216 30.097 29.700 0.301 0.000 0.763 148 E HN 0.545 nan 8.360 nan 0.000 0.478 149 Y N -1.407 118.845 120.300 -0.079 0.000 2.562 149 Y HA 0.376 4.926 4.550 0.000 0.000 0.345 149 Y C 0.014 175.977 175.900 0.104 0.000 1.045 149 Y CA -0.799 57.292 58.100 -0.015 0.000 1.028 149 Y CB 2.612 41.093 38.460 0.036 0.000 1.297 149 Y HN -0.304 nan 8.280 nan 0.000 0.463 150 T N 0.826 115.537 114.554 0.261 0.000 2.816 150 T HA 0.765 5.115 4.350 0.000 0.000 0.299 150 T C -2.173 172.638 174.700 0.184 0.000 1.230 150 T CA -0.536 61.767 62.100 0.338 0.000 1.007 150 T CB 1.380 70.413 68.868 0.275 0.000 1.289 150 T HN 0.353 nan 8.240 nan 0.000 0.508 151 V N 2.863 122.852 119.914 0.125 0.000 2.577 151 V HA 0.756 4.876 4.120 0.000 0.000 0.303 151 V C -0.249 175.899 176.094 0.090 0.000 1.042 151 V CA -0.660 61.670 62.300 0.050 0.000 0.872 151 V CB 1.410 33.205 31.823 -0.046 0.000 0.998 151 V HN 0.906 nan 8.190 nan 0.000 0.423 152 V N 0.118 120.060 119.914 0.047 0.000 3.040 152 V HA 0.702 4.822 4.120 0.000 0.000 0.312 152 V C -0.435 175.649 176.094 -0.016 0.000 1.115 152 V CA -0.874 61.440 62.300 0.024 0.000 0.998 152 V CB 2.190 34.035 31.823 0.035 0.000 1.042 152 V HN 0.706 nan 8.190 nan 0.000 0.433 153 D N 1.116 121.493 120.400 -0.039 0.000 2.357 153 D HA 0.096 4.736 4.640 0.000 0.000 0.242 153 D C 0.915 177.197 176.300 -0.030 0.000 1.153 153 D CA 0.375 54.350 54.000 -0.043 0.000 0.918 153 D CB 1.837 42.604 40.800 -0.055 0.000 1.181 153 D HN 0.945 nan 8.370 nan 0.000 0.435 154 E N 0.411 120.595 120.200 -0.027 0.000 2.110 154 E HA -0.189 4.161 4.350 0.000 0.000 0.193 154 E C 1.614 178.199 176.600 -0.024 0.000 0.988 154 E CA 1.182 57.570 56.400 -0.021 0.000 0.804 154 E CB 0.128 29.818 29.700 -0.017 0.000 0.745 154 E HN 0.423 nan 8.360 nan 0.000 0.458 155 S N -0.573 115.109 115.700 -0.030 0.000 2.528 155 S HA -0.044 4.426 4.470 0.000 0.000 0.244 155 S C 1.461 176.035 174.600 -0.044 0.000 0.982 155 S CA 0.837 59.016 58.200 -0.034 0.000 0.953 155 S CB 0.189 63.367 63.200 -0.037 0.000 0.754 155 S HN 0.011 nan 8.310 nan 0.000 0.529 156 S N 0.700 116.374 115.700 -0.044 0.000 2.624 156 S HA 0.453 4.923 4.470 0.000 0.000 0.246 156 S C -0.500 174.077 174.600 -0.037 0.000 1.072 156 S CA -0.511 57.657 58.200 -0.054 0.000 1.045 156 S CB 0.550 63.719 63.200 -0.052 0.000 0.851 156 S HN 0.307 nan 8.310 nan 0.000 0.480 157 V N 1.931 121.829 119.914 -0.027 0.000 2.483 157 V HA 0.751 4.871 4.120 0.000 0.000 0.297 157 V C -0.316 175.773 176.094 -0.008 0.000 1.027 157 V CA -0.889 61.402 62.300 -0.014 0.000 0.855 157 V CB 1.453 33.271 31.823 -0.009 0.000 0.995 157 V HN 0.327 nan 8.190 nan 0.000 0.424 158 A N 4.358 127.178 122.820 -0.000 0.000 2.267 158 A HA 0.576 4.896 4.320 0.000 0.000 0.315 158 A C -0.088 177.506 177.584 0.017 0.000 1.297 158 A CA -0.620 51.425 52.037 0.014 0.000 0.865 158 A CB 0.495 19.513 19.000 0.029 0.000 1.165 158 A HN 0.804 nan 8.150 nan 0.000 0.513 159 K N 4.165 124.574 120.400 0.015 0.000 2.383 159 K HA 0.405 4.725 4.320 0.000 0.000 0.286 159 K C -0.146 176.467 176.600 0.022 0.000 1.051 159 K CA -0.101 56.194 56.287 0.014 0.000 0.974 159 K CB 0.090 32.597 32.500 0.011 0.000 0.968 159 K HN 0.756 nan 8.250 nan 0.000 0.475 160 I N -0.421 120.163 120.570 0.023 0.000 3.217 160 I HA 0.384 4.554 4.170 0.000 0.000 0.308 160 I C -0.153 175.980 176.117 0.025 0.000 1.091 160 I CA -1.098 60.221 61.300 0.031 0.000 1.013 160 I CB 1.387 39.410 38.000 0.037 0.000 1.250 160 I HN 0.504 nan 8.210 nan 0.000 0.496 161 D N 2.015 122.434 120.400 0.031 0.000 2.425 161 D HA -0.047 4.593 4.640 0.000 0.000 0.247 161 D C 0.430 176.743 176.300 0.021 0.000 1.147 161 D CA 0.168 54.184 54.000 0.025 0.000 0.879 161 D CB 1.055 41.872 40.800 0.028 0.000 1.179 161 D HN 0.535 nan 8.370 nan 0.000 0.456 162 D N 3.300 123.709 120.400 0.014 0.000 2.149 162 D HA -0.194 4.446 4.640 0.000 0.000 0.194 162 D C 1.522 177.829 176.300 0.012 0.000 1.001 162 D CA 1.200 55.206 54.000 0.010 0.000 0.849 162 D CB 0.041 40.845 40.800 0.007 0.000 0.939 162 D HN 0.542 nan 8.370 nan 0.000 0.449 163 A N 0.605 123.433 122.820 0.013 0.000 2.206 163 A HA 0.285 4.605 4.320 0.000 0.000 0.211 163 A C 1.239 178.840 177.584 0.029 0.000 1.158 163 A CA 0.540 52.586 52.037 0.014 0.000 0.761 163 A CB -0.212 18.791 19.000 0.005 0.000 0.801 163 A HN 0.191 nan 8.150 nan 0.000 0.473 164 A N 1.772 124.616 122.820 0.040 0.000 2.520 164 A HA 0.453 4.773 4.320 0.000 0.000 0.245 164 A C -2.213 175.402 177.584 0.052 0.000 1.072 164 A CA -0.997 51.080 52.037 0.067 0.000 0.761 164 A CB -0.242 18.794 19.000 0.061 0.000 1.004 164 A HN 0.281 nan 8.150 nan 0.000 0.499 165 P HA 0.177 nan 4.420 nan 0.000 0.271 165 P C -2.274 175.031 177.300 0.008 0.000 1.380 165 P CA -1.365 61.765 63.100 0.051 0.000 0.992 165 P CB 0.648 32.404 31.700 0.093 0.000 1.230 166 P HA -0.245 nan 4.420 nan 0.000 0.219 166 P C 1.565 178.856 177.300 -0.015 0.000 1.153 166 P CA 1.716 64.809 63.100 -0.012 0.000 0.865 166 P CB -0.104 31.592 31.700 -0.007 0.000 0.788 167 E N 0.085 120.283 120.200 -0.003 0.000 2.418 167 E HA -0.151 4.199 4.350 0.000 0.000 0.197 167 E C 1.223 177.806 176.600 -0.028 0.000 1.026 167 E CA 1.315 57.717 56.400 0.003 0.000 0.862 167 E CB -0.307 29.405 29.700 0.020 0.000 0.799 167 E HN 0.287 nan 8.360 nan 0.000 0.518 168 K N 0.457 120.813 120.400 -0.073 0.000 2.309 168 K HA 0.070 4.390 4.320 0.000 0.000 0.210 168 K C 2.162 178.589 176.600 -0.288 0.000 1.114 168 K CA 0.793 56.979 56.287 -0.169 0.000 0.912 168 K CB 0.082 32.477 32.500 -0.176 0.000 1.198 168 K HN 0.053 nan 8.250 nan 0.000 0.471 169 V N 1.204 120.933 119.914 -0.308 0.000 3.140 169 V HA -0.216 3.904 4.120 0.000 0.000 0.269 169 V C 2.161 178.184 176.094 -0.119 0.000 1.149 169 V CA 1.505 63.633 62.300 -0.287 0.000 1.162 169 V CB -1.785 29.933 31.823 -0.176 0.000 0.756 169 V HN 0.508 nan 8.190 nan 0.000 0.523 170 C N -0.728 118.526 119.300 -0.077 0.000 2.432 170 C HA 0.065 4.525 4.460 0.000 0.000 0.280 170 C C 2.363 177.366 174.990 0.022 0.000 1.353 170 C CA 0.456 59.467 59.018 -0.012 0.000 1.766 170 C CB -1.811 25.928 27.740 -0.001 0.000 1.924 170 C HN 0.569 nan 8.230 nan 0.000 0.509 171 L N 0.745 121.961 121.223 -0.011 0.000 2.265 171 L HA -0.024 4.316 4.340 0.000 0.000 0.215 171 L C 2.635 179.604 176.870 0.165 0.000 1.117 171 L CA 1.245 56.118 54.840 0.055 0.000 0.782 171 L CB -0.505 41.551 42.059 -0.005 0.000 0.914 171 L HN 0.340 nan 8.230 nan 0.000 0.441 172 I N -0.091 120.554 120.570 0.125 0.000 3.001 172 I HA -0.127 4.043 4.170 0.000 0.000 0.268 172 I C 2.265 178.576 176.117 0.322 0.000 1.267 172 I CA 0.914 62.352 61.300 0.231 0.000 1.472 172 I CB -0.472 37.617 38.000 0.149 0.000 1.089 172 I HN 0.245 nan 8.210 nan 0.000 0.468 173 G N -0.826 108.129 108.800 0.260 0.000 2.813 173 G HA2 -0.030 3.930 3.960 0.000 0.000 0.209 173 G HA3 -0.030 3.930 3.960 0.000 0.000 0.209 173 G C 0.715 175.865 174.900 0.417 0.000 1.150 173 G CA 0.693 45.955 45.100 0.270 0.000 0.785 173 G HN 0.500 nan 8.290 nan 0.000 0.535 174 C N -2.924 116.672 119.300 0.493 0.000 3.621 174 C HA 0.463 4.923 4.460 0.000 0.000 0.112 174 C C 2.739 177.988 174.990 0.432 0.000 3.022 174 C CA 1.476 60.850 59.018 0.594 0.000 0.930 174 C CB -0.380 27.628 27.740 0.447 0.000 2.288 174 C HN 0.520 nan 8.230 nan 0.000 0.548 175 G N 1.184 110.151 108.800 0.278 0.000 2.869 175 G HA2 -0.401 3.559 3.960 0.000 0.000 0.240 175 G HA3 -0.401 3.559 3.960 0.000 0.000 0.240 175 G C 1.298 176.318 174.900 0.201 0.000 1.143 175 G CA 2.107 47.330 45.100 0.206 0.000 0.749 175 G HN 0.877 nan 8.290 nan 0.000 0.646 176 F N 1.646 121.630 119.950 0.057 0.000 2.014 176 F HA -0.075 4.452 4.527 0.000 0.000 0.295 176 F C 3.091 178.877 175.800 -0.023 0.000 1.145 176 F CA 2.295 60.285 58.000 -0.017 0.000 1.178 176 F CB -0.454 38.485 39.000 -0.102 0.000 0.972 176 F HN 0.182 nan 8.300 nan 0.000 0.476 177 S N -0.122 115.504 115.700 -0.124 0.000 2.407 177 S HA -0.258 4.212 4.470 0.000 0.000 0.235 177 S C 1.839 176.224 174.600 -0.359 0.000 1.036 177 S CA 1.822 59.802 58.200 -0.367 0.000 1.013 177 S CB -0.828 62.157 63.200 -0.359 0.000 0.820 177 S HN 0.543 nan 8.310 nan 0.000 0.476 178 T N 1.226 115.726 114.554 -0.090 0.000 2.701 178 T HA -0.026 4.324 4.350 0.000 0.000 0.263 178 T C 2.091 176.765 174.700 -0.043 0.000 1.040 178 T CA 1.389 63.501 62.100 0.020 0.000 1.147 178 T CB -0.780 68.222 68.868 0.223 0.000 0.865 178 T HN 0.560 nan 8.240 nan 0.000 0.426 179 G N -0.603 108.156 108.800 -0.068 0.000 2.394 179 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 179 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 179 G C 1.385 176.177 174.900 -0.180 0.000 1.165 179 G CA 0.423 45.473 45.100 -0.084 0.000 0.784 179 G HN 0.532 nan 8.290 nan 0.000 0.535 180 Y N 1.585 121.585 120.300 -0.500 0.000 2.133 180 Y HA -0.005 4.545 4.550 0.000 0.000 0.287 180 Y C 2.813 178.482 175.900 -0.385 0.000 1.134 180 Y CA 1.793 59.546 58.100 -0.578 0.000 1.133 180 Y CB -0.374 37.394 38.460 -1.154 0.000 0.987 180 Y HN 0.135 nan 8.280 nan 0.000 0.502 181 G N -0.312 108.324 108.800 -0.273 0.000 2.498 181 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 181 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 181 G C 1.683 176.484 174.900 -0.165 0.000 1.119 181 G CA 0.747 45.700 45.100 -0.246 0.000 0.766 181 G HN 0.627 nan 8.290 nan 0.000 0.552 182 A N 1.314 124.075 122.820 -0.098 0.000 1.851 182 A HA 0.218 4.538 4.320 0.000 0.000 0.216 182 A C 2.828 180.504 177.584 0.153 0.000 1.195 182 A CA 2.419 54.500 52.037 0.073 0.000 0.622 182 A CB -0.949 18.160 19.000 0.183 0.000 0.831 182 A HN 0.716 nan 8.150 nan 0.000 0.444 183 A N -0.783 122.058 122.820 0.034 0.000 1.832 183 A HA 0.023 4.343 4.320 0.000 0.000 0.214 183 A C 2.208 179.705 177.584 -0.146 0.000 1.200 183 A CA 1.795 53.827 52.037 -0.009 0.000 0.610 183 A CB -1.176 17.645 19.000 -0.299 0.000 0.842 183 A HN 0.469 nan 8.150 nan 0.000 0.444 184 V N -0.199 119.521 119.914 -0.323 0.000 2.469 184 V HA -0.226 3.894 4.120 0.000 0.000 0.251 184 V C 2.231 178.219 176.094 -0.176 0.000 1.064 184 V CA 2.461 64.572 62.300 -0.314 0.000 1.066 184 V CB -0.550 30.953 31.823 -0.533 0.000 0.667 184 V HN 0.562 nan 8.190 nan 0.000 0.461 185 K N -2.119 118.198 120.400 -0.139 0.000 2.474 185 K HA 0.132 4.452 4.320 0.000 0.000 0.204 185 K C 1.868 178.443 176.600 -0.041 0.000 1.220 185 K CA 0.528 56.766 56.287 -0.082 0.000 0.966 185 K CB 0.786 33.234 32.500 -0.087 0.000 1.049 185 K HN 0.365 nan 8.250 nan 0.000 0.554 186 T N -0.417 114.123 114.554 -0.024 0.000 3.053 186 T HA 0.012 4.362 4.350 0.000 0.000 0.236 186 T C 1.754 176.462 174.700 0.014 0.000 0.996 186 T CA 0.949 63.050 62.100 0.001 0.000 1.185 186 T CB -0.037 68.839 68.868 0.012 0.000 0.892 186 T HN 0.294 nan 8.240 nan 0.000 0.432 187 G N 0.937 109.751 108.800 0.024 0.000 2.572 187 G HA2 -0.006 3.954 3.960 0.000 0.000 0.216 187 G HA3 -0.006 3.954 3.960 0.000 0.000 0.216 187 G C 0.252 175.199 174.900 0.079 0.000 1.133 187 G CA 0.015 45.143 45.100 0.048 0.000 0.791 187 G HN 0.519 nan 8.290 nan 0.000 0.538 188 K N -0.244 120.154 120.400 -0.003 0.000 3.451 188 K HA -0.145 4.175 4.320 0.000 0.000 0.273 188 K C -0.028 176.516 176.600 -0.094 0.000 0.944 188 K CA -0.130 56.138 56.287 -0.032 0.000 0.734 188 K CB -1.750 30.761 32.500 0.019 0.000 1.437 188 K HN 0.178 nan 8.250 nan 0.000 0.454 189 V N 1.392 121.120 119.914 -0.310 0.000 2.694 189 V HA -0.102 4.018 4.120 0.000 0.000 0.306 189 V C 1.039 176.998 176.094 -0.225 0.000 1.054 189 V CA 0.633 62.560 62.300 -0.621 0.000 1.161 189 V CB 0.568 32.053 31.823 -0.563 0.000 0.916 189 V HN 0.276 nan 8.190 nan 0.000 0.490 190 K N 5.295 125.648 120.400 -0.079 0.000 2.118 190 K HA 0.444 4.764 4.320 0.000 0.000 0.254 190 K C -2.631 173.979 176.600 0.017 0.000 0.961 190 K CA -1.835 54.469 56.287 0.029 0.000 0.876 190 K CB 1.213 33.784 32.500 0.118 0.000 1.077 190 K HN 0.370 nan 8.250 nan 0.000 0.440 191 P HA -0.016 nan 4.420 nan 0.000 0.267 191 P C 0.409 177.720 177.300 0.020 0.000 1.205 191 P CA 0.807 63.910 63.100 0.004 0.000 0.765 191 P CB 0.591 32.291 31.700 0.000 0.000 0.828 192 G N 1.690 110.503 108.800 0.020 0.000 2.194 192 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 192 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 192 G C 0.519 175.449 174.900 0.051 0.000 0.987 192 G CA -0.027 45.089 45.100 0.027 0.000 0.635 192 G HN 0.551 nan 8.290 nan 0.000 0.520 193 S N 0.224 115.974 115.700 0.082 0.000 2.596 193 S HA 0.535 5.005 4.470 0.000 0.000 0.260 193 S C 0.389 175.072 174.600 0.138 0.000 1.336 193 S CA 0.791 59.086 58.200 0.158 0.000 0.993 193 S CB 1.129 64.491 63.200 0.269 0.000 0.923 193 S HN 0.469 nan 8.310 nan 0.000 0.567 194 T N 1.510 116.179 114.554 0.192 0.000 2.833 194 T HA 0.442 4.792 4.350 0.000 0.000 0.297 194 T C -0.446 174.394 174.700 0.233 0.000 1.015 194 T CA -0.434 61.758 62.100 0.154 0.000 0.963 194 T CB 0.081 69.019 68.868 0.117 0.000 0.955 194 T HN 0.604 nan 8.240 nan 0.000 0.449 195 C N 2.932 122.346 119.300 0.189 0.000 2.399 195 C HA 0.886 5.346 4.460 0.000 0.000 0.348 195 C C -0.003 175.088 174.990 0.169 0.000 1.183 195 C CA -0.662 58.507 59.018 0.251 0.000 2.023 195 C CB 1.176 29.012 27.740 0.160 0.000 2.361 195 C HN 0.666 nan 8.230 nan 0.000 0.521 196 V N 2.230 122.291 119.914 0.246 0.000 2.623 196 V HA 0.484 4.604 4.120 0.000 0.000 0.304 196 V C -0.704 175.522 176.094 0.221 0.000 1.054 196 V CA -0.403 61.977 62.300 0.134 0.000 0.882 196 V CB 1.666 33.562 31.823 0.123 0.000 1.002 196 V HN 0.678 nan 8.190 nan 0.000 0.424 197 V N 4.824 124.766 119.914 0.047 0.000 2.384 197 V HA 0.499 4.619 4.120 0.000 0.000 0.287 197 V C -0.647 175.477 176.094 0.050 0.000 1.020 197 V CA -0.422 61.944 62.300 0.110 0.000 0.850 197 V CB 1.424 33.232 31.823 -0.025 0.000 0.987 197 V HN 0.693 nan 8.190 nan 0.000 0.436 198 F N 3.326 123.354 119.950 0.131 0.000 2.371 198 F HA 0.680 5.207 4.527 0.000 0.000 0.363 198 F C 0.933 176.789 175.800 0.093 0.000 1.122 198 F CA 0.205 58.272 58.000 0.112 0.000 1.129 198 F CB 1.384 40.454 39.000 0.117 0.000 1.173 198 F HN 0.782 nan 8.300 nan 0.000 0.489 199 G N 4.139 113.056 108.800 0.194 0.000 3.355 199 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 199 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 199 G C -0.966 173.999 174.900 0.108 0.000 1.097 199 G CA -1.145 44.040 45.100 0.142 0.000 0.881 199 G HN 0.664 nan 8.290 nan 0.000 0.550 200 L N 2.963 124.246 121.223 0.100 0.000 3.047 200 L HA 0.511 4.851 4.340 0.000 0.000 0.242 200 L C 1.470 178.384 176.870 0.074 0.000 1.315 200 L CA 0.094 54.989 54.840 0.090 0.000 1.042 200 L CB 0.209 42.344 42.059 0.128 0.000 1.420 200 L HN 0.767 nan 8.230 nan 0.000 0.517 201 G N -0.685 108.155 108.800 0.066 0.000 2.606 201 G HA2 0.381 4.341 3.960 0.000 0.000 0.262 201 G HA3 0.381 4.341 3.960 0.000 0.000 0.262 201 G C 1.000 175.935 174.900 0.060 0.000 1.394 201 G CA 0.162 45.296 45.100 0.057 0.000 1.044 201 G HN 0.272 nan 8.290 nan 0.000 0.553 202 G N -1.262 107.573 108.800 0.058 0.000 2.442 202 G HA2 -0.123 3.837 3.960 0.000 0.000 0.219 202 G HA3 -0.123 3.837 3.960 0.000 0.000 0.219 202 G C 1.540 176.490 174.900 0.083 0.000 1.141 202 G CA 1.597 46.739 45.100 0.070 0.000 0.763 202 G HN 0.404 nan 8.290 nan 0.000 0.554 203 V N 1.314 121.273 119.914 0.076 0.000 2.346 203 V HA 0.046 4.166 4.120 0.000 0.000 0.244 203 V C 3.151 179.273 176.094 0.047 0.000 1.037 203 V CA 1.667 64.010 62.300 0.071 0.000 1.029 203 V CB -1.180 30.693 31.823 0.082 0.000 0.663 203 V HN 0.397 nan 8.190 nan 0.000 0.454 204 G N 0.707 109.539 108.800 0.054 0.000 2.529 204 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 204 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 204 G C 1.556 176.461 174.900 0.007 0.000 1.177 204 G CA 1.307 46.430 45.100 0.037 0.000 0.773 204 G HN 0.472 nan 8.290 nan 0.000 0.573 205 L N 0.779 122.024 121.223 0.036 0.000 2.261 205 L HA -0.071 4.269 4.340 0.000 0.000 0.216 205 L C 3.006 179.907 176.870 0.052 0.000 1.114 205 L CA 1.032 55.898 54.840 0.043 0.000 0.777 205 L CB -0.248 41.850 42.059 0.065 0.000 0.910 205 L HN 0.190 nan 8.230 nan 0.000 0.440 206 S N -0.811 114.921 115.700 0.053 0.000 2.425 206 S HA -0.060 4.410 4.470 0.000 0.000 0.225 206 S C 2.048 176.620 174.600 -0.046 0.000 1.024 206 S CA 0.529 58.764 58.200 0.059 0.000 0.951 206 S CB 0.121 63.342 63.200 0.035 0.000 0.796 206 S HN 0.140 nan 8.310 nan 0.000 0.498 207 V N 2.472 122.315 119.914 -0.119 0.000 2.307 207 V HA -0.163 3.957 4.120 0.000 0.000 0.245 207 V C 2.082 178.005 176.094 -0.285 0.000 1.045 207 V CA 1.482 63.612 62.300 -0.282 0.000 1.024 207 V CB -0.652 30.923 31.823 -0.413 0.000 0.651 207 V HN 0.440 nan 8.190 nan 0.000 0.449 208 I N -0.479 119.979 120.570 -0.186 0.000 2.087 208 I HA -0.406 3.764 4.170 0.000 0.000 0.240 208 I C 2.602 178.677 176.117 -0.070 0.000 1.054 208 I CA 2.278 63.500 61.300 -0.131 0.000 1.311 208 I CB -0.410 37.553 38.000 -0.061 0.000 1.024 208 I HN 0.289 nan 8.210 nan 0.000 0.402 209 M N 0.229 119.839 119.600 0.017 0.000 2.106 209 M HA -0.196 4.284 4.480 0.000 0.000 0.259 209 M C 2.358 178.720 176.300 0.103 0.000 1.068 209 M CA 2.215 57.583 55.300 0.114 0.000 1.100 209 M CB -1.019 31.726 32.600 0.241 0.000 1.351 209 M HN 0.437 nan 8.290 nan 0.000 0.404 210 G N -0.585 108.210 108.800 -0.008 0.000 2.418 210 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 210 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 210 G C 1.509 176.238 174.900 -0.286 0.000 1.158 210 G CA 1.005 45.909 45.100 -0.326 0.000 0.771 210 G HN 0.467 nan 8.290 nan 0.000 0.545 211 C N 0.120 119.269 119.300 -0.252 0.000 2.462 211 C HA 0.063 4.523 4.460 0.000 0.000 0.278 211 C C 2.743 177.658 174.990 -0.124 0.000 1.253 211 C CA 1.210 60.097 59.018 -0.219 0.000 1.713 211 C CB -0.583 27.013 27.740 -0.240 0.000 2.049 211 C HN 0.535 nan 8.230 nan 0.000 0.477 212 K N 1.227 121.581 120.400 -0.077 0.000 2.113 212 K HA -0.172 4.148 4.320 0.000 0.000 0.208 212 K C 2.143 178.738 176.600 -0.009 0.000 1.047 212 K CA 1.948 58.218 56.287 -0.028 0.000 0.928 212 K CB -0.434 32.066 32.500 0.001 0.000 0.716 212 K HN 0.397 nan 8.250 nan 0.000 0.446 213 S N -1.207 114.492 115.700 -0.001 0.000 2.461 213 S HA 0.094 4.564 4.470 0.000 0.000 0.228 213 S C 1.684 176.268 174.600 -0.027 0.000 1.005 213 S CA 0.711 58.928 58.200 0.030 0.000 0.942 213 S CB -0.183 63.091 63.200 0.122 0.000 0.776 213 S HN 0.454 nan 8.310 nan 0.000 0.514 214 A N -0.081 122.686 122.820 -0.088 0.000 2.123 214 A HA 0.490 4.810 4.320 0.000 0.000 0.214 214 A C 1.699 179.246 177.584 -0.061 0.000 1.152 214 A CA 1.035 53.011 52.037 -0.102 0.000 0.728 214 A CB -0.694 18.206 19.000 -0.166 0.000 0.814 214 A HN 1.232 nan 8.150 nan 0.000 0.464 215 G N -2.329 106.445 108.800 -0.044 0.000 2.192 215 G HA2 0.183 4.143 3.960 0.000 0.000 0.193 215 G HA3 0.183 4.143 3.960 0.000 0.000 0.193 215 G C 0.429 175.319 174.900 -0.017 0.000 0.999 215 G CA 0.025 45.112 45.100 -0.022 0.000 0.659 215 G HN 1.528 nan 8.290 nan 0.000 0.503 216 A N 0.834 123.635 122.820 -0.032 0.000 2.561 216 A HA 0.538 4.858 4.320 0.000 0.000 0.251 216 A C 1.530 179.114 177.584 -0.001 0.000 1.062 216 A CA 1.428 53.458 52.037 -0.011 0.000 0.761 216 A CB 0.198 19.181 19.000 -0.028 0.000 0.986 216 A HN 1.048 nan 8.150 nan 0.000 0.510 217 S N 1.648 117.356 115.700 0.014 0.000 2.522 217 S HA 0.069 4.539 4.470 0.000 0.000 0.227 217 S C 0.906 175.512 174.600 0.009 0.000 0.986 217 S CA 0.781 58.988 58.200 0.010 0.000 0.929 217 S CB -0.077 63.132 63.200 0.014 0.000 0.769 217 S HN 0.756 nan 8.310 nan 0.000 0.529 218 R N 0.319 120.829 120.500 0.016 0.000 2.584 218 R HA 0.598 4.938 4.340 0.000 0.000 0.276 218 R C -2.092 174.214 176.300 0.009 0.000 1.046 218 R CA -0.450 55.656 56.100 0.011 0.000 0.906 218 R CB 1.091 31.404 30.300 0.021 0.000 1.215 218 R HN 0.112 nan 8.270 nan 0.000 0.449 219 I N 6.100 126.662 120.570 -0.013 0.000 2.560 219 I HA 0.312 4.482 4.170 0.000 0.000 0.283 219 I C -0.707 175.380 176.117 -0.051 0.000 1.115 219 I CA -0.520 60.763 61.300 -0.028 0.000 1.066 219 I CB 1.981 39.951 38.000 -0.049 0.000 1.221 219 I HN 0.473 nan 8.210 nan 0.000 0.450 220 I N 5.121 125.658 120.570 -0.054 0.000 2.321 220 I HA 0.430 4.600 4.170 0.000 0.000 0.291 220 I C 0.866 176.901 176.117 -0.136 0.000 0.998 220 I CA -0.301 60.939 61.300 -0.101 0.000 1.227 220 I CB 1.542 39.485 38.000 -0.094 0.000 1.368 220 I HN 0.589 nan 8.210 nan 0.000 0.466 221 G N 7.225 115.923 108.800 -0.170 0.000 2.377 221 G HA2 0.726 4.686 3.960 0.000 0.000 0.299 221 G HA3 0.726 4.686 3.960 0.000 0.000 0.299 221 G C -0.612 174.174 174.900 -0.191 0.000 1.150 221 G CA -0.421 44.587 45.100 -0.153 0.000 0.847 221 G HN 0.507 nan 8.290 nan 0.000 0.501 222 I N 1.257 121.744 120.570 -0.138 0.000 2.545 222 I HA 0.483 4.653 4.170 0.000 0.000 0.292 222 I C -1.184 174.994 176.117 0.103 0.000 1.040 222 I CA -0.710 60.533 61.300 -0.095 0.000 1.068 222 I CB 2.597 40.370 38.000 -0.378 0.000 1.251 222 I HN 0.336 nan 8.210 nan 0.000 0.424 223 D N 4.053 124.600 120.400 0.245 0.000 2.706 223 D HA 0.264 4.904 4.640 0.000 0.000 0.227 223 D C -0.080 176.310 176.300 0.151 0.000 1.233 223 D CA -0.472 53.652 54.000 0.207 0.000 0.768 223 D CB 2.263 43.194 40.800 0.219 0.000 1.490 223 D HN 0.354 nan 8.370 nan 0.000 0.458 224 L N 1.113 122.386 121.223 0.083 0.000 2.270 224 L HA 0.063 4.403 4.340 0.000 0.000 0.210 224 L C 1.238 178.073 176.870 -0.060 0.000 1.104 224 L CA 0.492 55.358 54.840 0.044 0.000 0.804 224 L CB -0.038 42.060 42.059 0.066 0.000 0.937 224 L HN 0.249 nan 8.230 nan 0.000 0.450 225 N N 1.235 119.878 118.700 -0.094 0.000 2.439 225 N HA 0.002 4.742 4.740 0.000 0.000 0.243 225 N C 0.630 175.872 175.510 -0.446 0.000 1.088 225 N CA 0.177 53.121 53.050 -0.176 0.000 0.940 225 N CB 0.903 39.338 38.487 -0.087 0.000 1.180 225 N HN 0.157 nan 8.380 nan 0.000 0.505 226 K N 1.870 121.918 120.400 -0.585 0.000 2.362 226 K HA -0.100 4.220 4.320 0.000 0.000 0.200 226 K C 0.216 176.420 176.600 -0.660 0.000 1.046 226 K CA 0.853 56.485 56.287 -1.091 0.000 0.952 226 K CB 0.329 32.457 32.500 -0.621 0.000 0.753 226 K HN 0.451 nan 8.250 nan 0.000 0.466 227 D N 1.031 121.239 120.400 -0.320 0.000 2.309 227 D HA -0.097 4.543 4.640 0.000 0.000 0.212 227 D C 1.424 177.668 176.300 -0.093 0.000 0.968 227 D CA 0.928 54.839 54.000 -0.149 0.000 0.882 227 D CB 0.129 40.879 40.800 -0.084 0.000 0.918 227 D HN 0.053 nan 8.370 nan 0.000 0.503 228 K N -0.171 120.153 120.400 -0.126 0.000 2.418 228 K HA 0.019 4.339 4.320 0.000 0.000 0.195 228 K C 1.449 178.150 176.600 0.169 0.000 1.035 228 K CA 0.046 56.342 56.287 0.014 0.000 1.003 228 K CB -0.013 32.505 32.500 0.030 0.000 0.793 228 K HN 0.170 nan 8.250 nan 0.000 0.494 229 F N 2.069 122.023 119.950 0.007 0.000 2.102 229 F HA -0.144 4.383 4.527 0.000 0.000 0.298 229 F C 2.495 178.297 175.800 0.002 0.000 1.105 229 F CA 0.833 58.833 58.000 0.001 0.000 1.239 229 F CB -1.026 37.974 39.000 0.000 0.000 0.991 229 F HN 0.220 nan 8.300 nan 0.000 0.474 230 E N 0.269 120.590 120.200 0.202 0.000 2.097 230 E HA -0.237 4.113 4.350 0.000 0.000 0.196 230 E C 2.254 178.903 176.600 0.082 0.000 1.000 230 E CA 1.449 57.915 56.400 0.110 0.000 0.804 230 E CB 0.061 29.804 29.700 0.071 0.000 0.740 230 E HN 0.069 nan 8.360 nan 0.000 0.454 231 K N 0.060 120.509 120.400 0.082 0.000 2.057 231 K HA -0.099 4.221 4.320 0.000 0.000 0.206 231 K C 2.029 178.669 176.600 0.066 0.000 1.050 231 K CA 1.004 57.329 56.287 0.063 0.000 0.935 231 K CB -0.400 32.135 32.500 0.058 0.000 0.715 231 K HN 0.219 nan 8.250 nan 0.000 0.439 232 A N 1.213 124.087 122.820 0.090 0.000 1.841 232 A HA -0.216 4.104 4.320 0.000 0.000 0.216 232 A C 2.299 179.899 177.584 0.027 0.000 1.199 232 A CA 2.016 54.091 52.037 0.063 0.000 0.621 232 A CB -0.562 18.488 19.000 0.083 0.000 0.835 232 A HN 0.189 nan 8.150 nan 0.000 0.445 233 M N -0.076 119.537 119.600 0.022 0.000 2.089 233 M HA -0.187 4.293 4.480 0.000 0.000 0.257 233 M C 2.225 178.532 176.300 0.011 0.000 1.071 233 M CA 1.908 57.207 55.300 -0.001 0.000 1.096 233 M CB -0.523 32.078 32.600 0.002 0.000 1.330 233 M HN 0.450 nan 8.290 nan 0.000 0.403 234 A N -1.636 121.199 122.820 0.026 0.000 2.121 234 A HA -0.024 4.296 4.320 0.000 0.000 0.218 234 A C 2.068 179.669 177.584 0.029 0.000 1.154 234 A CA 1.406 53.458 52.037 0.026 0.000 0.679 234 A CB -0.664 18.354 19.000 0.029 0.000 0.795 234 A HN 0.358 nan 8.150 nan 0.000 0.458 235 V N -2.114 117.819 119.914 0.031 0.000 3.307 235 V HA 0.324 4.444 4.120 0.000 0.000 0.253 235 V C 1.746 177.858 176.094 0.030 0.000 1.149 235 V CA 1.341 63.664 62.300 0.039 0.000 1.112 235 V CB 0.404 32.255 31.823 0.047 0.000 0.777 235 V HN 0.778 nan 8.190 nan 0.000 0.464 236 G N -0.594 108.213 108.800 0.012 0.000 3.658 236 G HA2 0.084 4.044 3.960 0.000 0.000 0.220 236 G HA3 0.084 4.044 3.960 0.000 0.000 0.220 236 G C 0.333 175.221 174.900 -0.020 0.000 0.917 236 G CA -0.004 45.095 45.100 -0.001 0.000 0.865 236 G HN 0.602 nan 8.290 nan 0.000 0.652 237 A N 1.868 124.672 122.820 -0.028 0.000 2.444 237 A HA 0.530 4.850 4.320 0.000 0.000 0.287 237 A C 1.717 179.268 177.584 -0.055 0.000 1.195 237 A CA 1.305 53.310 52.037 -0.052 0.000 0.858 237 A CB -0.044 18.913 19.000 -0.072 0.000 1.117 237 A HN 1.208 nan 8.150 nan 0.000 0.521 238 T N -0.118 114.405 114.554 -0.051 0.000 3.098 238 T HA 0.068 4.418 4.350 0.000 0.000 0.266 238 T C 0.412 175.072 174.700 -0.066 0.000 1.145 238 T CA 1.175 63.248 62.100 -0.044 0.000 1.092 238 T CB -0.674 68.175 68.868 -0.031 0.000 0.908 238 T HN 0.917 nan 8.240 nan 0.000 0.526 239 E N -1.742 118.397 120.200 -0.101 0.000 2.421 239 E HA 0.470 4.820 4.350 0.000 0.000 0.278 239 E C -1.977 174.473 176.600 -0.250 0.000 1.141 239 E CA -1.207 55.102 56.400 -0.153 0.000 0.880 239 E CB 0.628 30.253 29.700 -0.124 0.000 1.381 239 E HN 0.142 nan 8.360 nan 0.000 0.436 240 C N 0.456 119.512 119.300 -0.407 0.000 3.090 240 C HA 0.760 5.220 4.460 0.000 0.000 0.347 240 C C -0.646 173.868 174.990 -0.794 0.000 1.147 240 C CA -0.431 58.164 59.018 -0.706 0.000 1.305 240 C CB 0.742 27.760 27.740 -1.203 0.000 1.692 240 C HN 0.767 nan 8.230 nan 0.000 0.506 241 I N -0.281 119.962 120.570 -0.544 0.000 3.467 241 I HA 0.937 5.107 4.170 0.000 0.000 0.314 241 I C -0.629 175.563 176.117 0.124 0.000 1.177 241 I CA -0.331 60.853 61.300 -0.193 0.000 0.943 241 I CB 1.955 39.894 38.000 -0.101 0.000 1.338 241 I HN 0.539 nan 8.210 nan 0.000 0.482 242 S N 0.225 116.034 115.700 0.183 0.000 2.536 242 S HA 0.623 5.093 4.470 0.000 0.000 0.287 242 S C -2.326 172.339 174.600 0.109 0.000 1.101 242 S CA -1.399 56.919 58.200 0.195 0.000 0.950 242 S CB 1.862 65.192 63.200 0.217 0.000 1.056 242 S HN 0.546 nan 8.310 nan 0.000 0.481 243 P HA -0.049 nan 4.420 nan 0.000 0.218 243 P C 0.885 178.234 177.300 0.081 0.000 1.148 243 P CA 0.988 64.147 63.100 0.098 0.000 0.822 243 P CB 0.186 31.962 31.700 0.127 0.000 0.784 244 K N -0.661 119.786 120.400 0.079 0.000 2.365 244 K HA -0.057 4.263 4.320 0.000 0.000 0.199 244 K C 1.208 177.842 176.600 0.057 0.000 1.045 244 K CA 0.886 57.211 56.287 0.063 0.000 0.962 244 K CB -0.919 31.615 32.500 0.057 0.000 0.759 244 K HN 0.187 nan 8.250 nan 0.000 0.469 245 D N 0.554 120.993 120.400 0.065 0.000 2.263 245 D HA -0.066 4.574 4.640 0.000 0.000 0.208 245 D C 0.641 176.967 176.300 0.043 0.000 0.971 245 D CA 0.805 54.839 54.000 0.056 0.000 0.867 245 D CB 0.220 41.057 40.800 0.061 0.000 0.929 245 D HN -0.007 nan 8.370 nan 0.000 0.492 246 S N -2.300 113.426 115.700 0.042 0.000 2.618 246 S HA 0.362 4.832 4.470 0.000 0.000 0.277 246 S C 0.796 175.418 174.600 0.037 0.000 1.138 246 S CA -0.366 57.855 58.200 0.035 0.000 0.844 246 S CB 1.577 64.795 63.200 0.031 0.000 1.127 246 S HN 0.072 nan 8.310 nan 0.000 0.474 247 T N -0.165 114.408 114.554 0.031 0.000 3.037 247 T HA 0.219 4.569 4.350 0.000 0.000 0.252 247 T C 0.509 175.227 174.700 0.030 0.000 1.073 247 T CA 0.027 62.145 62.100 0.030 0.000 1.091 247 T CB -0.465 68.418 68.868 0.025 0.000 0.935 247 T HN 0.680 nan 8.240 nan 0.000 0.488 248 K N 2.130 122.547 120.400 0.028 0.000 2.298 248 K HA 0.430 4.750 4.320 0.000 0.000 0.280 248 K C -2.953 173.668 176.600 0.035 0.000 1.032 248 K CA -1.916 54.387 56.287 0.027 0.000 0.958 248 K CB -0.275 32.238 32.500 0.022 0.000 0.978 248 K HN -0.080 nan 8.250 nan 0.000 0.472 249 P HA -0.146 nan 4.420 nan 0.000 0.261 249 P C 0.491 177.825 177.300 0.057 0.000 1.158 249 P CA 0.033 63.160 63.100 0.046 0.000 0.758 249 P CB 0.243 31.963 31.700 0.033 0.000 0.763 250 I N 4.001 124.622 120.570 0.085 0.000 2.315 250 I HA -0.313 3.857 4.170 0.000 0.000 0.251 250 I C 1.917 178.096 176.117 0.103 0.000 1.125 250 I CA 2.163 63.527 61.300 0.107 0.000 1.392 250 I CB -0.540 37.571 38.000 0.184 0.000 1.065 250 I HN 0.391 nan 8.210 nan 0.000 0.424 251 S N -0.489 115.266 115.700 0.093 0.000 2.368 251 S HA -0.206 4.264 4.470 0.000 0.000 0.225 251 S C 1.910 176.531 174.600 0.035 0.000 1.030 251 S CA 1.305 59.545 58.200 0.065 0.000 0.999 251 S CB -0.787 62.429 63.200 0.027 0.000 0.844 251 S HN 0.618 nan 8.310 nan 0.000 0.459 252 E N 0.956 121.173 120.200 0.027 0.000 2.047 252 E HA -0.071 4.279 4.350 0.000 0.000 0.191 252 E C 2.250 178.862 176.600 0.020 0.000 0.987 252 E CA 1.291 57.700 56.400 0.016 0.000 0.799 252 E CB -0.454 29.254 29.700 0.014 0.000 0.752 252 E HN 0.388 nan 8.360 nan 0.000 0.449 253 V N 1.762 121.692 119.914 0.026 0.000 2.282 253 V HA -0.287 3.833 4.120 0.000 0.000 0.249 253 V C 2.391 178.495 176.094 0.016 0.000 1.057 253 V CA 1.634 63.946 62.300 0.020 0.000 1.032 253 V CB -0.495 31.341 31.823 0.022 0.000 0.645 253 V HN 0.272 nan 8.190 nan 0.000 0.447 254 L N -0.286 120.951 121.223 0.024 0.000 2.083 254 L HA -0.162 4.178 4.340 0.000 0.000 0.209 254 L C 2.727 179.613 176.870 0.026 0.000 1.083 254 L CA 1.709 56.562 54.840 0.023 0.000 0.752 254 L CB -0.566 41.519 42.059 0.044 0.000 0.899 254 L HN 0.407 nan 8.230 nan 0.000 0.433 255 S N -0.005 115.709 115.700 0.024 0.000 2.343 255 S HA -0.230 4.240 4.470 0.000 0.000 0.219 255 S C 1.821 176.435 174.600 0.023 0.000 1.033 255 S CA 1.670 59.883 58.200 0.021 0.000 1.014 255 S CB -0.146 63.058 63.200 0.006 0.000 0.915 255 S HN 0.437 nan 8.310 nan 0.000 0.435 256 E N 0.456 120.666 120.200 0.017 0.000 2.114 256 E HA -0.218 4.132 4.350 0.000 0.000 0.199 256 E C 2.205 178.814 176.600 0.015 0.000 1.008 256 E CA 1.718 58.127 56.400 0.015 0.000 0.810 256 E CB -0.300 29.407 29.700 0.012 0.000 0.739 256 E HN 0.571 nan 8.360 nan 0.000 0.456 257 M N 0.183 119.790 119.600 0.012 0.000 2.213 257 M HA -0.123 4.357 4.480 0.000 0.000 0.263 257 M C 2.206 178.514 176.300 0.014 0.000 1.062 257 M CA 1.788 57.093 55.300 0.007 0.000 1.105 257 M CB -0.174 32.425 32.600 -0.003 0.000 1.385 257 M HN 0.204 nan 8.290 nan 0.000 0.417 258 T N -4.258 110.311 114.554 0.024 0.000 3.044 258 T HA 0.387 4.737 4.350 0.000 0.000 0.260 258 T C 1.127 175.852 174.700 0.042 0.000 1.019 258 T CA 0.309 62.429 62.100 0.035 0.000 0.921 258 T CB 0.404 69.301 68.868 0.048 0.000 1.053 258 T HN 0.533 nan 8.240 nan 0.000 0.533 259 G N 2.671 111.493 108.800 0.037 0.000 2.289 259 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 259 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 259 G C 0.104 175.041 174.900 0.061 0.000 1.089 259 G CA 0.231 45.356 45.100 0.041 0.000 0.939 259 G HN 1.110 nan 8.290 nan 0.000 0.499 260 N N -1.093 117.645 118.700 0.062 0.000 2.696 260 N HA -0.213 4.527 4.740 0.000 0.000 0.256 260 N C 0.090 175.694 175.510 0.157 0.000 1.031 260 N CA 1.573 54.677 53.050 0.090 0.000 0.730 260 N CB -1.074 37.461 38.487 0.081 0.000 0.894 260 N HN 0.918 nan 8.380 nan 0.000 0.544 261 N N -0.011 118.763 118.700 0.123 0.000 2.598 261 N HA 0.177 4.917 4.740 0.000 0.000 0.295 261 N C -1.537 174.048 175.510 0.126 0.000 1.729 261 N CA -0.236 52.899 53.050 0.141 0.000 0.877 261 N CB 0.746 39.304 38.487 0.119 0.000 1.405 261 N HN 0.109 nan 8.380 nan 0.000 0.491 262 V N 0.926 120.898 119.914 0.098 0.000 2.387 262 V HA 0.325 4.445 4.120 0.000 0.000 0.260 262 V C 1.626 177.757 176.094 0.063 0.000 1.054 262 V CA 0.200 62.556 62.300 0.092 0.000 0.967 262 V CB 0.722 32.590 31.823 0.075 0.000 1.036 262 V HN 0.470 nan 8.190 nan 0.000 0.481 263 G N 4.095 112.949 108.800 0.090 0.000 2.551 263 G HA2 0.019 3.979 3.960 0.000 0.000 0.216 263 G HA3 0.019 3.979 3.960 0.000 0.000 0.216 263 G C 0.088 174.698 174.900 -0.483 0.000 1.137 263 G CA 0.455 45.481 45.100 -0.122 0.000 0.798 263 G HN 0.575 nan 8.290 nan 0.000 0.536 264 Y N -0.325 120.043 120.300 0.113 0.000 2.513 264 Y HA 0.504 5.054 4.550 0.000 0.000 0.340 264 Y C -0.393 175.610 175.900 0.172 0.000 1.055 264 Y CA -1.213 56.946 58.100 0.097 0.000 1.020 264 Y CB 1.861 40.441 38.460 0.200 0.000 1.301 264 Y HN 0.029 nan 8.280 nan 0.000 0.453 265 T N -0.554 114.134 114.554 0.223 0.000 2.886 265 T HA 0.805 5.155 4.350 0.000 0.000 0.292 265 T C -1.303 173.515 174.700 0.196 0.000 1.012 265 T CA -0.781 61.517 62.100 0.331 0.000 0.982 265 T CB 1.404 70.415 68.868 0.238 0.000 1.018 265 T HN 0.242 nan 8.240 nan 0.000 0.451 266 F N 0.952 121.068 119.950 0.277 0.000 2.529 266 F HA 0.544 5.071 4.527 0.000 0.000 0.320 266 F C 0.307 176.257 175.800 0.250 0.000 1.118 266 F CA -1.056 57.068 58.000 0.207 0.000 0.915 266 F CB 2.107 41.198 39.000 0.151 0.000 1.161 266 F HN 0.543 nan 8.300 nan 0.000 0.445 267 E N 2.923 123.292 120.200 0.281 0.000 2.081 267 E HA 0.416 4.766 4.350 0.000 0.000 0.276 267 E C -0.924 175.795 176.600 0.199 0.000 0.950 267 E CA -0.142 56.366 56.400 0.179 0.000 0.776 267 E CB 1.495 31.220 29.700 0.042 0.000 1.094 267 E HN 0.480 nan 8.360 nan 0.000 0.402 268 V N 6.757 126.800 119.914 0.215 0.000 2.778 268 V HA 0.229 4.349 4.120 0.000 0.000 0.356 268 V C 0.882 177.037 176.094 0.102 0.000 1.283 268 V CA -0.045 62.349 62.300 0.156 0.000 1.247 268 V CB -0.363 31.554 31.823 0.156 0.000 1.408 268 V HN 0.610 nan 8.190 nan 0.000 0.620 269 I N 0.550 121.155 120.570 0.058 0.000 3.534 269 I HA 0.548 4.718 4.170 0.000 0.000 0.251 269 I C 1.691 177.740 176.117 -0.114 0.000 1.136 269 I CA 0.868 62.133 61.300 -0.059 0.000 1.475 269 I CB 0.507 38.419 38.000 -0.147 0.000 1.526 269 I HN 0.445 nan 8.210 nan 0.000 0.454 270 G N 1.102 109.843 108.800 -0.098 0.000 2.157 270 G HA2 -0.107 3.853 3.960 0.000 0.000 0.114 270 G HA3 -0.107 3.853 3.960 0.000 0.000 0.114 270 G C -0.399 174.530 174.900 0.048 0.000 1.041 270 G CA -0.692 44.394 45.100 -0.023 0.000 0.714 270 G HN 0.280 nan 8.290 nan 0.000 0.492 271 H N 0.079 119.180 119.070 0.051 0.000 2.469 271 H HA 0.528 5.084 4.556 0.000 0.000 0.342 271 H C 1.665 177.008 175.328 0.025 0.000 1.115 271 H CA -0.832 55.239 56.048 0.038 0.000 1.204 271 H CB 1.576 31.370 29.762 0.053 0.000 1.492 271 H HN 0.038 nan 8.280 nan 0.000 0.499 272 L N 1.099 122.409 121.223 0.145 0.000 2.093 272 L HA -0.156 4.184 4.340 0.000 0.000 0.208 272 L C 1.674 178.599 176.870 0.091 0.000 1.085 272 L CA 1.273 56.166 54.840 0.088 0.000 0.755 272 L CB -0.139 41.956 42.059 0.061 0.000 0.904 272 L HN 0.521 nan 8.230 nan 0.000 0.435 273 E N 0.185 120.438 120.200 0.088 0.000 2.085 273 E HA -0.191 4.159 4.350 0.000 0.000 0.194 273 E C 2.066 178.700 176.600 0.058 0.000 0.994 273 E CA 1.945 58.386 56.400 0.069 0.000 0.801 273 E CB -0.531 29.200 29.700 0.051 0.000 0.743 273 E HN 0.532 nan 8.360 nan 0.000 0.453 274 T N -2.069 112.535 114.554 0.084 0.000 3.148 274 T HA 0.099 4.449 4.350 0.000 0.000 0.253 274 T C 1.691 176.293 174.700 -0.164 0.000 1.134 274 T CA 0.373 62.461 62.100 -0.019 0.000 1.051 274 T CB -0.032 68.889 68.868 0.088 0.000 0.959 274 T HN 0.003 nan 8.240 nan 0.000 0.525 275 M N 0.207 119.791 119.600 -0.027 0.000 2.248 275 M HA 0.289 4.769 4.480 0.000 0.000 0.265 275 M C 2.043 178.358 176.300 0.024 0.000 1.079 275 M CA 1.132 56.454 55.300 0.036 0.000 1.150 275 M CB -0.192 32.490 32.600 0.136 0.000 1.366 275 M HN 0.207 nan 8.290 nan 0.000 0.433 276 I N 0.291 120.875 120.570 0.022 0.000 2.226 276 I HA -0.306 3.864 4.170 0.000 0.000 0.245 276 I C 1.637 177.662 176.117 -0.153 0.000 1.100 276 I CA 1.205 62.476 61.300 -0.049 0.000 1.374 276 I CB -0.572 37.451 38.000 0.037 0.000 1.057 276 I HN 0.238 nan 8.210 nan 0.000 0.413 277 D N 1.207 121.515 120.400 -0.153 0.000 2.104 277 D HA -0.172 4.468 4.640 0.000 0.000 0.194 277 D C 2.245 178.339 176.300 -0.343 0.000 0.994 277 D CA 1.654 55.546 54.000 -0.180 0.000 0.830 277 D CB -0.228 40.500 40.800 -0.119 0.000 0.959 277 D HN 0.344 nan 8.370 nan 0.000 0.452 278 A N 0.204 122.622 122.820 -0.670 0.000 1.930 278 A HA -0.105 4.215 4.320 0.000 0.000 0.217 278 A C 2.100 179.510 177.584 -0.290 0.000 1.175 278 A CA 0.964 52.617 52.037 -0.641 0.000 0.627 278 A CB -0.647 17.970 19.000 -0.639 0.000 0.815 278 A HN 0.256 nan 8.150 nan 0.000 0.443 279 L N -0.180 120.814 121.223 -0.381 0.000 2.005 279 L HA -0.005 4.335 4.340 0.000 0.000 0.207 279 L C 2.638 179.290 176.870 -0.363 0.000 1.072 279 L CA 2.302 56.812 54.840 -0.551 0.000 0.744 279 L CB -0.785 40.652 42.059 -1.037 0.000 0.895 279 L HN 0.297 nan 8.230 nan 0.000 0.433 280 A N -1.547 121.108 122.820 -0.275 0.000 2.076 280 A HA -0.167 4.153 4.320 0.000 0.000 0.220 280 A C 2.305 179.825 177.584 -0.106 0.000 1.160 280 A CA 1.901 53.837 52.037 -0.168 0.000 0.653 280 A CB -0.776 18.162 19.000 -0.104 0.000 0.801 280 A HN 0.566 nan 8.150 nan 0.000 0.455 281 S N -1.082 114.583 115.700 -0.059 0.000 2.496 281 S HA 0.001 4.471 4.470 0.000 0.000 0.224 281 S C 1.107 175.710 174.600 0.006 0.000 0.996 281 S CA 0.419 58.639 58.200 0.033 0.000 0.927 281 S CB -0.799 62.527 63.200 0.209 0.000 0.774 281 S HN 0.852 nan 8.310 nan 0.000 0.524 282 C N 1.274 120.538 119.300 -0.059 0.000 2.480 282 C HA 0.597 5.057 4.460 0.000 0.000 0.358 282 C C 0.589 175.498 174.990 -0.135 0.000 1.309 282 C CA -1.435 57.539 59.018 -0.073 0.000 2.465 282 C CB -0.634 27.035 27.740 -0.119 0.000 2.379 282 C HN 0.542 nan 8.230 nan 0.000 0.642 283 H N 1.722 120.627 119.070 -0.275 0.000 2.964 283 H HA 0.220 4.776 4.556 0.000 0.000 0.328 283 H C 1.360 176.457 175.328 -0.385 0.000 1.030 283 H CA 0.688 56.482 56.048 -0.423 0.000 1.445 283 H CB 0.736 29.972 29.762 -0.876 0.000 1.449 283 H HN 0.767 nan 8.280 nan 0.000 0.581 284 M N 2.496 121.626 119.600 -0.783 0.000 2.530 284 M HA -0.122 4.358 4.480 0.000 0.000 0.261 284 M C 1.193 177.295 176.300 -0.330 0.000 1.067 284 M CA 1.867 56.876 55.300 -0.486 0.000 1.071 284 M CB -0.043 32.314 32.600 -0.405 0.000 1.405 284 M HN 0.666 nan 8.290 nan 0.000 0.478 285 N N -0.215 118.331 118.700 -0.257 0.000 2.430 285 N HA 0.003 4.743 4.740 0.000 0.000 0.235 285 N C 0.733 176.298 175.510 0.093 0.000 1.108 285 N CA 0.371 53.413 53.050 -0.012 0.000 0.834 285 N CB 0.549 39.100 38.487 0.107 0.000 1.430 285 N HN 0.607 nan 8.380 nan 0.000 0.463 286 Y N -0.616 119.823 120.300 0.232 0.000 2.588 286 Y HA 0.604 5.154 4.550 0.000 0.000 0.247 286 Y C 0.490 176.337 175.900 -0.089 0.000 1.157 286 Y CA -0.957 57.140 58.100 -0.005 0.000 1.215 286 Y CB -0.387 38.008 38.460 -0.108 0.000 1.245 286 Y HN -0.155 nan 8.280 nan 0.000 0.534 287 G N 0.757 109.474 108.800 -0.138 0.000 2.420 287 G HA2 0.485 4.445 3.960 0.000 0.000 0.284 287 G HA3 0.485 4.445 3.960 0.000 0.000 0.284 287 G C -0.766 174.018 174.900 -0.193 0.000 1.177 287 G CA -0.376 44.613 45.100 -0.184 0.000 0.841 287 G HN 0.169 nan 8.290 nan 0.000 0.527 288 T N 0.265 114.662 114.554 -0.262 0.000 2.807 288 T HA 0.534 4.884 4.350 0.000 0.000 0.279 288 T C -0.259 174.354 174.700 -0.145 0.000 0.993 288 T CA -0.310 61.685 62.100 -0.175 0.000 0.970 288 T CB 1.620 70.402 68.868 -0.142 0.000 0.950 288 T HN 0.450 nan 8.240 nan 0.000 0.441 289 S N 2.363 117.992 115.700 -0.119 0.000 2.596 289 S HA 0.599 5.069 4.470 0.000 0.000 0.318 289 S C -0.568 174.022 174.600 -0.016 0.000 1.097 289 S CA -0.583 57.550 58.200 -0.113 0.000 1.080 289 S CB 0.439 63.510 63.200 -0.214 0.000 0.991 289 S HN 0.481 nan 8.310 nan 0.000 0.471 290 V N 5.685 125.480 119.914 -0.198 0.000 2.394 290 V HA 0.454 4.574 4.120 0.000 0.000 0.282 290 V C -0.182 175.904 176.094 -0.015 0.000 1.031 290 V CA -0.683 61.523 62.300 -0.157 0.000 0.881 290 V CB 1.688 33.269 31.823 -0.404 0.000 0.982 290 V HN 0.679 nan 8.190 nan 0.000 0.451 291 V N 6.227 126.162 119.914 0.036 0.000 2.364 291 V HA 0.226 4.346 4.120 0.000 0.000 0.272 291 V C 0.658 176.784 176.094 0.053 0.000 1.036 291 V CA 0.014 62.341 62.300 0.045 0.000 0.880 291 V CB 1.349 33.154 31.823 -0.029 0.000 0.991 291 V HN 0.754 nan 8.190 nan 0.000 0.460 292 V N 3.585 123.560 119.914 0.102 0.000 3.048 292 V HA 0.271 4.391 4.120 0.000 0.000 0.241 292 V C 1.517 177.668 176.094 0.096 0.000 1.129 292 V CA 0.668 63.037 62.300 0.114 0.000 1.128 292 V CB -0.306 31.615 31.823 0.163 0.000 0.849 292 V HN 0.836 nan 8.190 nan 0.000 0.475 293 G N 1.208 110.063 108.800 0.091 0.000 2.380 293 G HA2 0.343 4.303 3.960 0.000 0.000 0.242 293 G HA3 0.343 4.303 3.960 0.000 0.000 0.242 293 G C -0.298 174.643 174.900 0.068 0.000 1.298 293 G CA 0.035 45.183 45.100 0.081 0.000 0.878 293 G HN 0.135 nan 8.290 nan 0.000 0.542 294 V N 6.136 126.112 119.914 0.103 0.000 2.427 294 V HA 0.180 4.300 4.120 0.000 0.000 0.268 294 V C -1.253 174.865 176.094 0.039 0.000 1.046 294 V CA -1.143 61.209 62.300 0.086 0.000 0.970 294 V CB 1.014 32.931 31.823 0.155 0.000 1.001 294 V HN 0.701 nan 8.190 nan 0.000 0.476 295 P HA 0.274 nan 4.420 nan 0.000 0.275 295 P C -2.560 174.713 177.300 -0.046 0.000 1.228 295 P CA -1.654 61.439 63.100 -0.012 0.000 0.786 295 P CB 0.264 31.951 31.700 -0.022 0.000 0.927 296 P HA -0.007 nan 4.420 nan 0.000 0.267 296 P C 0.214 177.490 177.300 -0.041 0.000 1.205 296 P CA 0.190 63.247 63.100 -0.072 0.000 0.765 296 P CB 0.202 31.879 31.700 -0.038 0.000 0.828 297 S N 1.914 117.591 115.700 -0.039 0.000 2.559 297 S HA 0.262 4.732 4.470 0.000 0.000 0.282 297 S C 1.043 175.636 174.600 -0.012 0.000 1.336 297 S CA -0.018 58.170 58.200 -0.020 0.000 1.037 297 S CB -0.292 62.902 63.200 -0.009 0.000 0.853 297 S HN 0.842 nan 8.310 nan 0.000 0.523 298 A N -0.132 122.681 122.820 -0.010 0.000 2.832 298 A HA -0.143 4.177 4.320 0.000 0.000 0.280 298 A C 0.087 177.668 177.584 -0.005 0.000 1.464 298 A CA 1.088 53.121 52.037 -0.006 0.000 0.804 298 A CB -2.035 16.964 19.000 -0.001 0.000 1.020 298 A HN 0.669 nan 8.150 nan 0.000 0.563 299 K N 0.105 120.501 120.400 -0.007 0.000 2.358 299 K HA 0.615 4.936 4.320 0.000 0.000 0.260 299 K C 0.029 176.629 176.600 0.001 0.000 0.956 299 K CA -0.540 55.746 56.287 -0.001 0.000 0.834 299 K CB 1.103 33.603 32.500 -0.000 0.000 1.102 299 K HN 0.421 nan 8.250 nan 0.000 0.431 300 M N 2.735 122.340 119.600 0.008 0.000 2.235 300 M HA 0.251 4.731 4.480 0.000 0.000 0.351 300 M C 0.015 176.335 176.300 0.033 0.000 1.178 300 M CA -1.068 54.241 55.300 0.016 0.000 1.143 300 M CB 0.319 32.930 32.600 0.019 0.000 1.530 300 M HN 0.360 nan 8.290 nan 0.000 0.461 301 L N 2.893 124.144 121.223 0.048 0.000 2.309 301 L HA 0.569 4.909 4.340 0.000 0.000 0.282 301 L C -0.572 176.391 176.870 0.155 0.000 1.036 301 L CA 0.327 55.223 54.840 0.093 0.000 0.806 301 L CB 1.547 43.652 42.059 0.077 0.000 1.220 301 L HN 0.717 nan 8.230 nan 0.000 0.429 302 T N 6.159 120.817 114.554 0.173 0.000 2.847 302 T HA 0.575 4.925 4.350 0.000 0.000 0.291 302 T C -1.146 173.697 174.700 0.239 0.000 0.998 302 T CA -0.159 62.040 62.100 0.164 0.000 0.967 302 T CB 0.602 69.516 68.868 0.077 0.000 0.954 302 T HN 0.570 nan 8.240 nan 0.000 0.441 303 Y N 0.277 120.624 120.300 0.079 0.000 2.677 303 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 303 Y C -1.029 174.897 175.900 0.042 0.000 1.154 303 Y CA -1.467 56.674 58.100 0.068 0.000 1.070 303 Y CB 1.111 39.642 38.460 0.119 0.000 1.294 303 Y HN 0.308 nan 8.280 nan 0.000 0.475 304 D N 3.428 123.753 120.400 -0.124 0.000 2.339 304 D HA 0.216 4.856 4.640 0.000 0.000 0.241 304 D C -1.639 174.462 176.300 -0.333 0.000 1.183 304 D CA -2.471 51.402 54.000 -0.212 0.000 0.859 304 D CB 1.569 42.339 40.800 -0.049 0.000 1.067 304 D HN 0.470 nan 8.370 nan 0.000 0.484 305 P HA -0.150 nan 4.420 nan 0.000 0.225 305 P C 1.601 178.917 177.300 0.027 0.000 1.148 305 P CA 0.424 63.366 63.100 -0.263 0.000 0.779 305 P CB 0.299 31.864 31.700 -0.225 0.000 0.780 306 M N -0.591 119.005 119.600 -0.006 0.000 2.279 306 M HA -0.055 4.425 4.480 0.000 0.000 0.264 306 M C 2.192 178.550 176.300 0.097 0.000 1.062 306 M CA 1.088 56.426 55.300 0.063 0.000 1.099 306 M CB -1.224 31.378 32.600 0.003 0.000 1.394 306 M HN 0.006 nan 8.290 nan 0.000 0.426 307 L N -0.797 120.468 121.223 0.070 0.000 2.187 307 L HA -0.225 4.115 4.340 0.000 0.000 0.213 307 L C 2.310 179.177 176.870 -0.005 0.000 1.100 307 L CA 0.830 55.677 54.840 0.012 0.000 0.765 307 L CB -0.654 41.402 42.059 -0.005 0.000 0.904 307 L HN 0.267 nan 8.230 nan 0.000 0.437 308 L N -1.448 119.840 121.223 0.108 0.000 2.253 308 L HA -0.053 4.287 4.340 0.000 0.000 0.205 308 L C 2.221 179.152 176.870 0.100 0.000 1.078 308 L CA 0.924 55.821 54.840 0.094 0.000 0.805 308 L CB -0.269 41.935 42.059 0.242 0.000 0.963 308 L HN 0.036 nan 8.230 nan 0.000 0.459 309 F N 0.695 120.655 119.950 0.018 0.000 2.202 309 F HA -0.235 4.292 4.527 0.000 0.000 0.301 309 F C 2.349 178.143 175.800 -0.010 0.000 1.082 309 F CA 1.883 59.887 58.000 0.006 0.000 1.313 309 F CB -0.560 38.439 39.000 -0.001 0.000 1.024 309 F HN 0.270 nan 8.300 nan 0.000 0.495 310 T N -2.586 111.932 114.554 -0.059 0.000 3.155 310 T HA 0.257 4.607 4.350 0.000 0.000 0.264 310 T C 1.602 176.187 174.700 -0.193 0.000 1.160 310 T CA 0.748 62.758 62.100 -0.151 0.000 1.075 310 T CB -0.446 68.387 68.868 -0.058 0.000 0.921 310 T HN 0.641 nan 8.240 nan 0.000 0.533 311 G N 0.765 109.451 108.800 -0.190 0.000 2.296 311 G HA2 -0.156 3.804 3.960 0.000 0.000 0.188 311 G HA3 -0.156 3.804 3.960 0.000 0.000 0.188 311 G C 0.213 175.060 174.900 -0.088 0.000 1.000 311 G CA -0.575 44.445 45.100 -0.132 0.000 0.672 311 G HN 0.582 nan 8.290 nan 0.000 0.483 312 R N 0.821 121.259 120.500 -0.105 0.000 2.756 312 R HA 0.427 4.767 4.340 0.000 0.000 0.264 312 R C -0.289 175.969 176.300 -0.069 0.000 1.026 312 R CA 1.026 57.056 56.100 -0.117 0.000 1.121 312 R CB 0.266 30.456 30.300 -0.183 0.000 0.999 312 R HN 0.142 nan 8.270 nan 0.000 0.449 313 T N 2.274 116.789 114.554 -0.066 0.000 2.779 313 T HA 0.226 4.576 4.350 0.000 0.000 0.280 313 T C -1.347 173.381 174.700 0.046 0.000 0.987 313 T CA -0.423 61.677 62.100 0.001 0.000 0.966 313 T CB 0.707 69.573 68.868 -0.004 0.000 0.933 313 T HN 0.384 nan 8.240 nan 0.000 0.442 314 W N 6.091 127.343 121.300 -0.080 0.000 2.538 314 W HA 0.557 5.217 4.660 0.000 0.000 0.322 314 W C -0.624 175.846 176.519 -0.083 0.000 1.028 314 W CA -1.651 55.632 57.345 -0.103 0.000 1.228 314 W CB 0.880 30.265 29.460 -0.126 0.000 1.356 314 W HN 0.637 nan 8.180 nan 0.000 0.452 315 K N 3.530 124.038 120.400 0.180 0.000 2.509 315 K HA 0.910 5.230 4.320 0.000 0.000 0.266 315 K C -0.197 176.369 176.600 -0.057 0.000 0.987 315 K CA -0.998 55.295 56.287 0.010 0.000 0.868 315 K CB 1.797 34.309 32.500 0.021 0.000 1.421 315 K HN 0.463 nan 8.250 nan 0.000 0.444 316 G N -0.275 108.478 108.800 -0.079 0.000 2.521 316 G HA2 0.578 4.538 3.960 0.000 0.000 0.323 316 G HA3 0.578 4.538 3.960 0.000 0.000 0.323 316 G C -1.346 173.543 174.900 -0.018 0.000 1.211 316 G CA -0.746 44.310 45.100 -0.072 0.000 0.979 316 G HN 0.666 nan 8.290 nan 0.000 0.490 317 C N -0.236 119.070 119.300 0.010 0.000 2.782 317 C HA 0.691 5.151 4.460 0.000 0.000 0.328 317 C C -1.059 173.978 174.990 0.078 0.000 1.145 317 C CA -0.383 58.661 59.018 0.043 0.000 1.358 317 C CB 0.763 28.539 27.740 0.061 0.000 1.841 317 C HN 0.562 nan 8.230 nan 0.000 0.477 318 V N 7.027 127.003 119.914 0.104 0.000 2.409 318 V HA 0.518 4.638 4.120 0.000 0.000 0.290 318 V C 0.035 176.296 176.094 0.278 0.000 1.017 318 V CA -0.258 62.149 62.300 0.178 0.000 0.841 318 V CB 1.258 33.163 31.823 0.137 0.000 1.003 318 V HN 0.997 nan 8.190 nan 0.000 0.426 319 F N 5.051 125.092 119.950 0.152 0.000 3.074 319 F HA -0.223 4.304 4.527 0.000 0.000 0.287 319 F C 1.321 177.148 175.800 0.044 0.000 0.932 319 F CA 1.309 59.385 58.000 0.127 0.000 0.995 319 F CB -0.924 38.047 39.000 -0.048 0.000 0.966 319 F HN 1.137 nan 8.300 nan 0.000 0.721 320 G N 0.356 109.171 108.800 0.025 0.000 2.258 320 G HA2 0.110 4.070 3.960 0.000 0.000 0.274 320 G HA3 0.110 4.070 3.960 0.000 0.000 0.274 320 G C 2.197 177.033 174.900 -0.107 0.000 1.021 320 G CA 1.239 46.285 45.100 -0.090 0.000 0.798 320 G HN 2.428 nan 8.290 nan 0.000 0.507 321 G N -1.841 106.936 108.800 -0.038 0.000 2.168 321 G HA2 -0.277 3.683 3.960 0.000 0.000 0.263 321 G HA3 -0.277 3.683 3.960 0.000 0.000 0.263 321 G C 0.553 175.418 174.900 -0.058 0.000 0.977 321 G CA 0.639 45.720 45.100 -0.032 0.000 0.659 321 G HN 1.261 nan 8.290 nan 0.000 0.533 322 L N -0.466 120.679 121.223 -0.130 0.000 2.436 322 L HA 0.341 4.681 4.340 0.000 0.000 0.265 322 L C 0.967 177.844 176.870 0.013 0.000 1.168 322 L CA 0.006 54.768 54.840 -0.130 0.000 0.815 322 L CB 0.704 42.530 42.059 -0.388 0.000 1.109 322 L HN 0.023 nan 8.230 nan 0.000 0.462 323 K N 1.258 121.669 120.400 0.017 0.000 2.360 323 K HA 0.094 4.414 4.320 0.000 0.000 0.235 323 K C 1.138 177.776 176.600 0.064 0.000 1.077 323 K CA -0.054 56.255 56.287 0.038 0.000 1.035 323 K CB 0.866 33.376 32.500 0.017 0.000 1.623 323 K HN 0.790 nan 8.250 nan 0.000 0.462 324 S N 2.371 118.148 115.700 0.128 0.000 2.412 324 S HA -0.398 4.072 4.470 0.000 0.000 0.311 324 S C 1.691 176.344 174.600 0.087 0.000 1.182 324 S CA 1.840 60.135 58.200 0.158 0.000 1.365 324 S CB -0.419 62.782 63.200 0.001 0.000 1.295 324 S HN 0.669 nan 8.310 nan 0.000 0.463 325 R N 1.308 121.829 120.500 0.033 0.000 2.193 325 R HA 0.047 4.387 4.340 0.000 0.000 0.229 325 R C 1.881 178.200 176.300 0.032 0.000 1.110 325 R CA 1.321 57.436 56.100 0.025 0.000 0.988 325 R CB -0.361 29.942 30.300 0.005 0.000 0.871 325 R HN 0.588 nan 8.270 nan 0.000 0.458 326 D N 0.197 120.618 120.400 0.035 0.000 2.290 326 D HA -0.057 4.583 4.640 0.000 0.000 0.224 326 D C 1.210 177.535 176.300 0.042 0.000 0.967 326 D CA 1.006 55.025 54.000 0.032 0.000 0.893 326 D CB 0.011 40.825 40.800 0.024 0.000 1.037 326 D HN 0.061 nan 8.370 nan 0.000 0.477 327 D N 0.275 120.702 120.400 0.044 0.000 2.194 327 D HA -0.051 4.589 4.640 0.000 0.000 0.204 327 D C 2.288 178.629 176.300 0.068 0.000 0.964 327 D CA 0.236 54.262 54.000 0.043 0.000 0.846 327 D CB -0.155 40.645 40.800 0.001 0.000 0.962 327 D HN 0.014 nan 8.370 nan 0.000 0.490 328 V N 2.434 122.405 119.914 0.095 0.000 2.261 328 V HA -0.159 3.961 4.120 0.000 0.000 0.246 328 V C -0.609 175.550 176.094 0.109 0.000 1.047 328 V CA 1.848 64.223 62.300 0.125 0.000 1.015 328 V CB -1.438 30.483 31.823 0.163 0.000 0.642 328 V HN 0.208 nan 8.190 nan 0.000 0.446 329 P HA -0.153 nan 4.420 nan 0.000 0.220 329 P C 1.380 178.731 177.300 0.086 0.000 1.148 329 P CA 1.402 64.547 63.100 0.075 0.000 0.803 329 P CB -0.003 31.729 31.700 0.054 0.000 0.782 330 K N -0.244 120.210 120.400 0.090 0.000 2.062 330 K HA -0.006 4.314 4.320 0.000 0.000 0.205 330 K C 2.333 179.024 176.600 0.152 0.000 1.051 330 K CA 0.887 57.234 56.287 0.100 0.000 0.941 330 K CB -0.598 31.954 32.500 0.087 0.000 0.719 330 K HN 0.119 nan 8.250 nan 0.000 0.440 331 L N 0.822 122.156 121.223 0.185 0.000 2.131 331 L HA -0.192 4.148 4.340 0.000 0.000 0.210 331 L C 2.231 179.336 176.870 0.391 0.000 1.092 331 L CA 0.743 55.771 54.840 0.314 0.000 0.759 331 L CB -0.279 41.925 42.059 0.243 0.000 0.903 331 L HN 0.014 nan 8.230 nan 0.000 0.435 332 V N -0.802 119.251 119.914 0.231 0.000 2.307 332 V HA -0.288 3.832 4.120 0.000 0.000 0.245 332 V C 2.486 178.668 176.094 0.146 0.000 1.045 332 V CA 2.364 64.774 62.300 0.184 0.000 1.024 332 V CB -0.735 31.156 31.823 0.114 0.000 0.651 332 V HN 0.466 nan 8.190 nan 0.000 0.449 333 T N -0.561 114.055 114.554 0.104 0.000 2.833 333 T HA -0.216 4.134 4.350 0.000 0.000 0.269 333 T C 1.783 176.487 174.700 0.006 0.000 1.054 333 T CA 1.571 63.700 62.100 0.048 0.000 1.135 333 T CB -0.246 68.650 68.868 0.046 0.000 0.869 333 T HN 0.569 nan 8.240 nan 0.000 0.466 334 E N -0.212 120.025 120.200 0.061 0.000 2.204 334 E HA -0.035 4.315 4.350 0.000 0.000 0.194 334 E C 1.692 178.007 176.600 -0.474 0.000 0.989 334 E CA 0.594 56.988 56.400 -0.010 0.000 0.824 334 E CB -0.149 29.756 29.700 0.341 0.000 0.756 334 E HN 0.558 nan 8.360 nan 0.000 0.477 335 F N 0.798 120.307 119.950 -0.735 0.000 2.187 335 F HA -0.063 4.464 4.527 0.000 0.000 0.295 335 F C 1.817 177.313 175.800 -0.507 0.000 1.091 335 F CA 0.799 58.165 58.000 -1.058 0.000 1.308 335 F CB 0.134 38.769 39.000 -0.609 0.000 1.030 335 F HN -0.089 nan 8.300 nan 0.000 0.487 336 L N 0.236 121.280 121.223 -0.298 0.000 2.131 336 L HA -0.120 4.220 4.340 0.000 0.000 0.210 336 L C 2.074 178.763 176.870 -0.302 0.000 1.092 336 L CA 0.899 55.577 54.840 -0.270 0.000 0.759 336 L CB -0.913 41.092 42.059 -0.090 0.000 0.903 336 L HN 0.198 nan 8.230 nan 0.000 0.435 337 A N -0.351 122.306 122.820 -0.271 0.000 2.543 337 A HA 0.056 4.376 4.320 0.000 0.000 0.258 337 A C 1.090 178.507 177.584 -0.279 0.000 1.391 337 A CA -0.080 51.828 52.037 -0.214 0.000 1.066 337 A CB -0.626 18.295 19.000 -0.131 0.000 0.972 337 A HN 0.380 nan 8.150 nan 0.000 0.560 338 K N -0.954 119.198 120.400 -0.413 0.000 3.290 338 K HA -0.321 3.999 4.320 0.000 0.000 0.309 338 K C 1.232 177.616 176.600 -0.359 0.000 1.207 338 K CA 1.749 57.779 56.287 -0.429 0.000 0.939 338 K CB -0.889 31.449 32.500 -0.270 0.000 1.230 338 K HN 0.696 nan 8.250 nan 0.000 0.428 339 K N 0.069 120.260 120.400 -0.349 0.000 2.044 339 K HA -0.158 4.162 4.320 0.000 0.000 0.210 339 K C 0.916 177.500 176.600 -0.025 0.000 1.049 339 K CA 1.949 58.144 56.287 -0.153 0.000 0.927 339 K CB -0.226 32.255 32.500 -0.032 0.000 0.713 339 K HN 0.325 nan 8.250 nan 0.000 0.443 340 F N -0.203 119.715 119.950 -0.053 0.000 2.563 340 F HA 0.365 4.892 4.527 0.000 0.000 0.316 340 F C -0.813 174.990 175.800 0.005 0.000 1.076 340 F CA -2.108 55.881 58.000 -0.018 0.000 0.921 340 F CB 0.971 39.941 39.000 -0.050 0.000 1.209 340 F HN -0.220 nan 8.300 nan 0.000 0.462 341 D N 3.020 123.541 120.400 0.203 0.000 2.412 341 D HA 0.332 4.972 4.640 0.000 0.000 0.224 341 D C 0.256 176.667 176.300 0.185 0.000 1.093 341 D CA -0.363 53.737 54.000 0.167 0.000 0.850 341 D CB 0.991 41.834 40.800 0.072 0.000 1.046 341 D HN 0.704 nan 8.370 nan 0.000 0.507 342 L N 2.617 124.000 121.223 0.267 0.000 2.179 342 L HA -0.014 4.326 4.340 0.000 0.000 0.208 342 L C 1.470 178.351 176.870 0.019 0.000 1.096 342 L CA 0.383 55.219 54.840 -0.006 0.000 0.779 342 L CB -0.168 41.727 42.059 -0.274 0.000 0.922 342 L HN 0.497 nan 8.230 nan 0.000 0.443 343 D N 0.089 120.536 120.400 0.077 0.000 2.203 343 D HA -0.287 4.353 4.640 0.000 0.000 0.199 343 D C 2.053 178.367 176.300 0.024 0.000 0.997 343 D CA 1.330 55.356 54.000 0.044 0.000 0.863 343 D CB 0.009 40.840 40.800 0.052 0.000 0.928 343 D HN 0.291 nan 8.370 nan 0.000 0.458 344 Q N 0.131 119.951 119.800 0.034 0.000 2.226 344 Q HA -0.038 4.302 4.340 0.000 0.000 0.204 344 Q C 2.158 178.173 176.000 0.026 0.000 0.975 344 Q CA 0.702 56.523 55.803 0.030 0.000 0.866 344 Q CB -0.090 28.676 28.738 0.047 0.000 0.915 344 Q HN 0.351 nan 8.270 nan 0.000 0.440 345 L N -0.748 120.491 121.223 0.027 0.000 2.209 345 L HA 0.123 4.463 4.340 0.000 0.000 0.207 345 L C 0.419 177.298 176.870 0.014 0.000 1.094 345 L CA 0.039 54.897 54.840 0.030 0.000 0.790 345 L CB -0.009 42.076 42.059 0.043 0.000 0.932 345 L HN 0.068 nan 8.230 nan 0.000 0.447 346 I N 1.126 121.696 120.570 -0.000 0.000 2.329 346 I HA -0.026 4.144 4.170 0.000 0.000 0.295 346 I C 1.316 177.411 176.117 -0.037 0.000 1.109 346 I CA 0.004 61.300 61.300 -0.006 0.000 1.297 346 I CB 0.870 38.866 38.000 -0.006 0.000 1.433 346 I HN 0.143 nan 8.210 nan 0.000 0.509 347 T N 0.659 115.181 114.554 -0.053 0.000 3.081 347 T HA 0.171 4.521 4.350 0.000 0.000 0.250 347 T C 0.320 174.750 174.700 -0.450 0.000 1.100 347 T CA 0.259 62.238 62.100 -0.202 0.000 1.038 347 T CB -0.183 68.580 68.868 -0.175 0.000 0.962 347 T HN 0.568 nan 8.240 nan 0.000 0.516 348 H N -0.704 118.361 119.070 -0.009 0.000 3.087 348 H HA 0.574 5.130 4.556 0.000 0.000 0.348 348 H C -1.748 173.573 175.328 -0.013 0.000 1.092 348 H CA -0.846 55.194 56.048 -0.013 0.000 1.285 348 H CB 2.088 31.838 29.762 -0.021 0.000 1.875 348 H HN 0.028 nan 8.280 nan 0.000 0.512 349 V N 5.250 125.231 119.914 0.112 0.000 2.407 349 V HA 0.469 4.589 4.120 0.000 0.000 0.291 349 V C -0.558 175.565 176.094 0.048 0.000 1.018 349 V CA -0.468 61.869 62.300 0.061 0.000 0.842 349 V CB 1.158 33.003 31.823 0.038 0.000 0.996 349 V HN 0.493 nan 8.190 nan 0.000 0.426 350 L N 6.175 127.411 121.223 0.022 0.000 2.376 350 L HA 0.654 4.994 4.340 0.000 0.000 0.258 350 L C -2.582 174.268 176.870 -0.034 0.000 1.013 350 L CA -2.088 52.745 54.840 -0.013 0.000 0.822 350 L CB 3.299 45.332 42.059 -0.044 0.000 1.388 350 L HN 0.357 nan 8.230 nan 0.000 0.413 351 P HA -0.010 nan 4.420 nan 0.000 0.275 351 P C 0.583 177.801 177.300 -0.138 0.000 1.228 351 P CA -0.237 62.814 63.100 -0.081 0.000 0.786 351 P CB 0.739 32.391 31.700 -0.080 0.000 0.927 352 F N 4.144 123.857 119.950 -0.395 0.000 2.176 352 F HA -0.254 4.273 4.527 0.000 0.000 0.301 352 F C 1.787 177.348 175.800 -0.399 0.000 1.071 352 F CA 1.848 59.520 58.000 -0.546 0.000 1.289 352 F CB -0.709 37.640 39.000 -1.085 0.000 1.028 352 F HN 0.275 nan 8.300 nan 0.000 0.494 353 K N -0.174 119.917 120.400 -0.516 0.000 2.147 353 K HA -0.151 4.169 4.320 0.000 0.000 0.205 353 K C 1.673 178.023 176.600 -0.417 0.000 1.049 353 K CA 1.275 57.259 56.287 -0.506 0.000 0.936 353 K CB -0.311 32.025 32.500 -0.274 0.000 0.722 353 K HN 0.198 nan 8.250 nan 0.000 0.446 354 K N 1.445 121.660 120.400 -0.309 0.000 2.551 354 K HA 0.016 4.336 4.320 0.000 0.000 0.192 354 K C 1.718 178.170 176.600 -0.247 0.000 1.027 354 K CA 0.151 56.301 56.287 -0.228 0.000 1.059 354 K CB -0.203 32.204 32.500 -0.154 0.000 0.831 354 K HN 0.285 nan 8.250 nan 0.000 0.508 355 I N 1.142 121.478 120.570 -0.390 0.000 2.182 355 I HA -0.434 3.736 4.170 0.000 0.000 0.248 355 I C 1.581 177.593 176.117 -0.176 0.000 1.073 355 I CA 1.578 62.649 61.300 -0.382 0.000 1.335 355 I CB 0.048 37.589 38.000 -0.764 0.000 1.031 355 I HN 0.102 nan 8.210 nan 0.000 0.420 356 S N 0.122 115.708 115.700 -0.190 0.000 2.368 356 S HA -0.269 4.201 4.470 0.000 0.000 0.225 356 S C 1.816 176.416 174.600 0.001 0.000 1.030 356 S CA 1.734 59.897 58.200 -0.063 0.000 0.999 356 S CB -0.364 62.791 63.200 -0.075 0.000 0.844 356 S HN 0.596 nan 8.310 nan 0.000 0.459 357 E N 0.953 121.120 120.200 -0.055 0.000 2.072 357 E HA -0.116 4.234 4.350 0.000 0.000 0.191 357 E C 2.266 178.833 176.600 -0.055 0.000 0.985 357 E CA 1.025 57.390 56.400 -0.058 0.000 0.801 357 E CB -0.476 29.167 29.700 -0.094 0.000 0.750 357 E HN 0.499 nan 8.360 nan 0.000 0.452 358 G N 0.588 109.353 108.800 -0.059 0.000 2.491 358 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 358 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 358 G C 1.282 176.157 174.900 -0.043 0.000 1.180 358 G CA 0.925 45.977 45.100 -0.080 0.000 0.774 358 G HN 0.271 nan 8.290 nan 0.000 0.562 359 F N 1.160 121.069 119.950 -0.069 0.000 2.250 359 F HA -0.006 4.521 4.527 0.000 0.000 0.301 359 F C 2.575 178.376 175.800 0.002 0.000 1.077 359 F CA 1.516 59.518 58.000 0.004 0.000 1.348 359 F CB -0.185 38.855 39.000 0.067 0.000 1.040 359 F HN 0.224 nan 8.300 nan 0.000 0.509 360 E N 0.620 120.898 120.200 0.130 0.000 2.051 360 E HA -0.170 4.180 4.350 0.000 0.000 0.192 360 E C 2.115 178.720 176.600 0.008 0.000 0.991 360 E CA 1.342 57.777 56.400 0.060 0.000 0.799 360 E CB -0.388 29.324 29.700 0.020 0.000 0.748 360 E HN 0.386 nan 8.360 nan 0.000 0.449 361 L N -0.132 121.063 121.223 -0.048 0.000 1.970 361 L HA -0.177 4.163 4.340 0.000 0.000 0.212 361 L C 2.532 179.383 176.870 -0.032 0.000 1.071 361 L CA 1.097 55.890 54.840 -0.078 0.000 0.751 361 L CB -0.828 41.108 42.059 -0.204 0.000 0.889 361 L HN 0.241 nan 8.230 nan 0.000 0.432 362 L N 0.491 121.680 121.223 -0.056 0.000 1.978 362 L HA -0.297 4.043 4.340 0.000 0.000 0.218 362 L C 2.166 179.035 176.870 -0.002 0.000 1.075 362 L CA 2.011 56.821 54.840 -0.051 0.000 0.767 362 L CB -0.846 41.125 42.059 -0.147 0.000 0.890 362 L HN 0.289 nan 8.230 nan 0.000 0.434 363 N N -1.137 117.577 118.700 0.023 0.000 2.573 363 N HA -0.103 4.637 4.740 0.000 0.000 0.187 363 N C 1.270 176.808 175.510 0.046 0.000 1.107 363 N CA 1.010 54.093 53.050 0.055 0.000 0.918 363 N CB -0.036 38.507 38.487 0.093 0.000 0.966 363 N HN 0.563 nan 8.380 nan 0.000 0.448 364 S N -1.066 114.652 115.700 0.030 0.000 2.540 364 S HA 0.257 4.727 4.470 0.000 0.000 0.218 364 S C 1.399 176.013 174.600 0.024 0.000 0.977 364 S CA 0.212 58.428 58.200 0.026 0.000 0.918 364 S CB 0.703 63.913 63.200 0.017 0.000 0.806 364 S HN 0.316 nan 8.310 nan 0.000 0.496 365 G N 1.527 110.343 108.800 0.026 0.000 2.148 365 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 365 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 365 G C 0.522 175.438 174.900 0.027 0.000 0.981 365 G CA 0.492 45.606 45.100 0.024 0.000 0.670 365 G HN 0.566 nan 8.290 nan 0.000 0.528 366 Q N -0.172 119.650 119.800 0.038 0.000 2.360 366 Q HA 0.290 4.630 4.340 0.000 0.000 0.202 366 Q C 0.993 177.061 176.000 0.114 0.000 0.915 366 Q CA 0.896 56.738 55.803 0.064 0.000 0.943 366 Q CB 0.383 29.162 28.738 0.067 0.000 1.064 366 Q HN 0.825 nan 8.270 nan 0.000 0.511 367 S N -1.726 114.031 115.700 0.095 0.000 2.579 367 S HA 0.444 4.914 4.470 0.000 0.000 0.272 367 S C 0.047 174.687 174.600 0.067 0.000 1.141 367 S CA -0.840 57.436 58.200 0.126 0.000 0.843 367 S CB 1.170 64.510 63.200 0.234 0.000 1.122 367 S HN -0.118 nan 8.310 nan 0.000 0.468 368 I N 0.391 120.996 120.570 0.057 0.000 4.169 368 I HA 0.408 4.578 4.170 0.000 0.000 0.230 368 I C 0.981 177.120 176.117 0.037 0.000 1.009 368 I CA 0.516 61.841 61.300 0.040 0.000 1.554 368 I CB -0.702 37.318 38.000 0.034 0.000 1.437 368 I HN 0.571 nan 8.210 nan 0.000 0.458 369 R N 0.721 121.243 120.500 0.037 0.000 2.668 369 R HA 0.551 4.891 4.340 0.000 0.000 0.279 369 R C -1.016 175.314 176.300 0.050 0.000 0.976 369 R CA -0.278 55.840 56.100 0.029 0.000 0.978 369 R CB 1.486 31.802 30.300 0.027 0.000 1.133 369 R HN 0.237 nan 8.270 nan 0.000 0.484 370 T N 1.308 115.880 114.554 0.030 0.000 2.840 370 T HA 0.321 4.671 4.350 0.000 0.000 0.287 370 T C -0.510 174.208 174.700 0.030 0.000 0.991 370 T CA -0.484 61.645 62.100 0.047 0.000 0.964 370 T CB 1.741 70.603 68.868 -0.009 0.000 0.954 370 T HN 0.111 nan 8.240 nan 0.000 0.438 371 V N 5.376 125.318 119.914 0.046 0.000 2.350 371 V HA 0.385 4.505 4.120 0.000 0.000 0.276 371 V C 0.101 176.228 176.094 0.054 0.000 1.028 371 V CA -0.771 61.559 62.300 0.051 0.000 0.860 371 V CB 0.942 32.791 31.823 0.042 0.000 0.990 371 V HN 0.737 nan 8.190 nan 0.000 0.453 372 L N 5.347 126.615 121.223 0.076 0.000 2.326 372 L HA 0.533 4.873 4.340 0.000 0.000 0.278 372 L C 0.620 177.560 176.870 0.117 0.000 1.092 372 L CA -0.118 54.763 54.840 0.069 0.000 0.810 372 L CB 1.535 43.651 42.059 0.095 0.000 1.153 372 L HN 0.724 nan 8.230 nan 0.000 0.439 373 T N -1.070 113.520 114.554 0.060 0.000 2.918 373 T HA 0.677 5.027 4.350 0.000 0.000 0.286 373 T C -0.469 174.250 174.700 0.031 0.000 1.026 373 T CA -0.633 61.534 62.100 0.112 0.000 1.031 373 T CB 1.758 70.666 68.868 0.067 0.000 1.046 373 T HN 0.107 nan 8.240 nan 0.000 0.479 374 F N 0.000 119.952 119.950 0.003 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 58.000 58.000 0.000 0.000 1.383 374 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574