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 1u3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWELKKP FSIEEVEVAP PKAHEVRIKM VAVGICGTDD DATA SEQUENCE HVVSGTMVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLAIPQCGKC DATA SEQUENCE RICKNPESNY CLKNDVSNPQ GTLQDGTSRF TCRRKPIHHF LGISTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAIMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLT GRTWKGAILG GFKSKECVPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT ILMF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 T N 0.438 114.966 114.554 -0.045 0.000 3.048 2 T HA 0.629 4.838 4.350 -0.234 0.000 0.254 2 T C 0.825 175.478 174.700 -0.078 0.000 0.942 2 T CA 0.427 62.479 62.100 -0.080 0.000 0.931 2 T CB -0.528 68.262 68.868 -0.130 0.000 1.220 2 T HN 1.259 nan 8.240 nan 0.000 0.503 3 A N 1.426 124.213 122.820 -0.055 0.000 2.580 3 A HA 0.459 4.638 4.320 -0.234 0.000 0.244 3 A C 1.822 179.380 177.584 -0.044 0.000 1.045 3 A CA 0.846 52.855 52.037 -0.047 0.000 0.761 3 A CB -1.128 17.854 19.000 -0.031 0.000 0.962 3 A HN 1.532 nan 8.150 nan 0.000 0.512 4 G N 1.861 110.633 108.800 -0.046 0.000 2.253 4 G HA2 -0.243 3.577 3.960 -0.234 0.000 0.251 4 G HA3 -0.243 3.577 3.960 -0.234 0.000 0.251 4 G C 0.301 175.177 174.900 -0.040 0.000 0.998 4 G CA 0.951 46.027 45.100 -0.039 0.000 0.621 4 G HN 0.896 nan 8.290 nan 0.000 0.524 5 K N -0.086 120.284 120.400 -0.049 0.000 2.185 5 K HA 0.723 4.902 4.320 -0.234 0.000 0.240 5 K C 0.381 176.947 176.600 -0.057 0.000 0.983 5 K CA -0.723 55.536 56.287 -0.046 0.000 0.873 5 K CB 2.257 34.731 32.500 -0.043 0.000 1.118 5 K HN 0.096 nan 8.250 nan 0.000 0.441 6 V N 2.782 122.672 119.914 -0.041 0.000 2.655 6 V HA 0.098 4.077 4.120 -0.234 0.000 0.300 6 V C 0.210 176.269 176.094 -0.058 0.000 1.044 6 V CA 0.085 62.364 62.300 -0.036 0.000 1.095 6 V CB 0.166 31.983 31.823 -0.009 0.000 0.952 6 V HN 0.509 nan 8.190 nan 0.000 0.485 7 I N 5.571 126.092 120.570 -0.082 0.000 2.437 7 I HA 0.408 4.438 4.170 -0.234 0.000 0.298 7 I C 0.196 176.292 176.117 -0.034 0.000 0.984 7 I CA -0.617 60.606 61.300 -0.128 0.000 1.214 7 I CB 1.380 39.181 38.000 -0.331 0.000 1.365 7 I HN 0.485 nan 8.210 nan 0.000 0.469 8 K N 5.567 125.962 120.400 -0.008 0.000 2.235 8 K HA 0.616 4.795 4.320 -0.234 0.000 0.266 8 K C -0.952 175.702 176.600 0.090 0.000 0.980 8 K CA -0.452 55.865 56.287 0.049 0.000 0.849 8 K CB 1.803 34.330 32.500 0.045 0.000 1.098 8 K HN 0.835 nan 8.250 nan 0.000 0.445 9 C N 0.017 119.396 119.300 0.133 0.000 3.272 9 C HA 0.509 4.828 4.460 -0.234 0.000 0.363 9 C C -1.380 173.718 174.990 0.179 0.000 1.514 9 C CA -1.250 57.879 59.018 0.185 0.000 1.185 9 C CB 0.899 28.817 27.740 0.296 0.000 1.716 9 C HN 0.742 nan 8.230 nan 0.000 0.440 10 K N 0.925 121.456 120.400 0.217 0.000 2.098 10 K HA 0.820 4.999 4.320 -0.234 0.000 0.258 10 K C -0.293 176.510 176.600 0.339 0.000 0.973 10 K CA 0.116 56.557 56.287 0.257 0.000 0.898 10 K CB 1.854 34.529 32.500 0.291 0.000 1.057 10 K HN 1.165 nan 8.250 nan 0.000 0.447 11 A N 0.643 123.658 122.820 0.325 0.000 2.612 11 A HA 0.665 4.845 4.320 -0.234 0.000 0.293 11 A C -1.660 176.101 177.584 0.295 0.000 1.075 11 A CA -0.836 51.421 52.037 0.368 0.000 0.680 11 A CB 1.585 20.628 19.000 0.071 0.000 1.279 11 A HN 0.662 nan 8.150 nan 0.000 0.411 12 A N 1.038 124.066 122.820 0.347 0.000 2.316 12 A HA 0.580 4.759 4.320 -0.234 0.000 0.311 12 A C -0.320 177.353 177.584 0.147 0.000 1.339 12 A CA -0.243 51.855 52.037 0.100 0.000 0.960 12 A CB -0.419 18.461 19.000 -0.201 0.000 1.152 12 A HN 1.211 nan 8.150 nan 0.000 0.547 13 V N 3.433 123.392 119.914 0.076 0.000 2.481 13 V HA 0.348 4.327 4.120 -0.234 0.000 0.286 13 V C -0.167 175.866 176.094 -0.102 0.000 1.042 13 V CA -0.464 61.769 62.300 -0.113 0.000 0.928 13 V CB 1.479 33.080 31.823 -0.370 0.000 0.986 13 V HN 0.765 nan 8.190 nan 0.000 0.462 14 L N 4.220 125.329 121.223 -0.190 0.000 2.313 14 L HA 0.432 4.632 4.340 -0.234 0.000 0.273 14 L C 0.020 176.747 176.870 -0.238 0.000 1.028 14 L CA 0.180 54.898 54.840 -0.204 0.000 0.871 14 L CB 0.791 42.712 42.059 -0.229 0.000 1.242 14 L HN 0.727 nan 8.230 nan 0.000 0.434 15 W N 2.102 123.379 121.300 -0.039 0.000 2.453 15 W HA 0.126 4.650 4.660 -0.227 0.000 0.289 15 W C 0.928 177.432 176.519 -0.025 0.000 1.215 15 W CA 0.228 57.564 57.345 -0.014 0.000 1.297 15 W CB 0.331 29.783 29.460 -0.014 0.000 1.113 15 W HN 0.479 nan 8.180 nan 0.000 0.551 16 E N -0.538 119.750 120.200 0.147 0.000 2.367 16 E HA 0.324 4.534 4.350 -0.234 0.000 0.273 16 E C -0.749 175.835 176.600 -0.027 0.000 0.903 16 E CA -0.733 55.704 56.400 0.063 0.000 0.764 16 E CB 1.363 31.103 29.700 0.066 0.000 1.252 16 E HN -0.248 nan 8.360 nan 0.000 0.446 17 L N 3.111 124.318 121.223 -0.027 0.000 2.473 17 L HA 0.138 4.337 4.340 -0.234 0.000 0.268 17 L C 0.471 177.302 176.870 -0.065 0.000 1.215 17 L CA 0.239 55.046 54.840 -0.054 0.000 0.823 17 L CB 0.121 42.165 42.059 -0.025 0.000 1.099 17 L HN 0.823 nan 8.230 nan 0.000 0.483 18 K N -0.240 120.111 120.400 -0.081 0.000 3.020 18 K HA -0.188 3.991 4.320 -0.234 0.000 0.266 18 K C -0.751 175.797 176.600 -0.088 0.000 1.067 18 K CA 0.830 57.073 56.287 -0.073 0.000 0.780 18 K CB -0.869 31.606 32.500 -0.042 0.000 1.220 18 K HN 0.352 nan 8.250 nan 0.000 0.483 19 K N -0.341 119.976 120.400 -0.139 0.000 2.395 19 K HA 0.468 4.648 4.320 -0.234 0.000 0.247 19 K C -2.638 173.822 176.600 -0.233 0.000 0.973 19 K CA -2.260 53.947 56.287 -0.133 0.000 0.828 19 K CB 1.415 33.865 32.500 -0.083 0.000 1.272 19 K HN -0.259 nan 8.250 nan 0.000 0.439 20 P HA 0.180 nan 4.420 nan 0.000 0.272 20 P C -0.370 176.793 177.300 -0.228 0.000 1.230 20 P CA -0.164 62.825 63.100 -0.185 0.000 0.788 20 P CB 0.263 31.922 31.700 -0.067 0.000 0.949 21 F N -0.208 119.619 119.950 -0.205 0.000 2.490 21 F HA 0.253 4.637 4.527 -0.238 0.000 0.336 21 F C 1.403 177.137 175.800 -0.109 0.000 1.178 21 F CA 0.662 58.548 58.000 -0.191 0.000 1.301 21 F CB 0.391 39.200 39.000 -0.319 0.000 1.175 21 F HN 0.110 nan 8.300 nan 0.000 0.593 22 S N 2.342 118.137 115.700 0.159 0.000 2.707 22 S HA 0.508 4.837 4.470 -0.234 0.000 0.312 22 S C -0.843 173.814 174.600 0.095 0.000 1.116 22 S CA -0.699 57.577 58.200 0.128 0.000 1.078 22 S CB 0.005 63.349 63.200 0.240 0.000 0.997 22 S HN 0.364 nan 8.310 nan 0.000 0.477 23 I N 4.979 125.550 120.570 0.002 0.000 2.517 23 I HA 0.332 4.361 4.170 -0.234 0.000 0.285 23 I C 0.655 176.807 176.117 0.058 0.000 1.106 23 I CA 0.855 62.139 61.300 -0.026 0.000 1.402 23 I CB 0.348 38.265 38.000 -0.138 0.000 1.399 23 I HN 0.706 nan 8.210 nan 0.000 0.535 24 E N 3.441 123.706 120.200 0.108 0.000 2.459 24 E HA 0.417 4.626 4.350 -0.234 0.000 0.275 24 E C -1.161 175.516 176.600 0.129 0.000 0.987 24 E CA -1.029 55.448 56.400 0.129 0.000 0.828 24 E CB 1.383 31.200 29.700 0.195 0.000 1.428 24 E HN 0.422 nan 8.360 nan 0.000 0.457 25 E N 0.914 121.187 120.200 0.121 0.000 2.313 25 E HA 0.366 4.576 4.350 -0.234 0.000 0.272 25 E C -1.226 175.446 176.600 0.120 0.000 1.038 25 E CA -0.563 55.906 56.400 0.116 0.000 0.863 25 E CB 1.307 31.064 29.700 0.096 0.000 1.060 25 E HN 0.325 nan 8.360 nan 0.000 0.402 26 V N 0.373 120.356 119.914 0.114 0.000 2.925 26 V HA 0.604 4.584 4.120 -0.234 0.000 0.311 26 V C -1.109 175.057 176.094 0.119 0.000 1.104 26 V CA -1.024 61.341 62.300 0.108 0.000 0.954 26 V CB 1.983 33.841 31.823 0.059 0.000 1.022 26 V HN 0.600 nan 8.190 nan 0.000 0.427 27 E N 2.457 122.733 120.200 0.126 0.000 2.146 27 E HA 0.622 4.831 4.350 -0.234 0.000 0.282 27 E C -0.726 175.966 176.600 0.153 0.000 0.989 27 E CA -0.386 56.079 56.400 0.110 0.000 0.799 27 E CB 1.850 31.602 29.700 0.086 0.000 1.088 27 E HN 0.689 nan 8.360 nan 0.000 0.397 28 V N 2.951 122.940 119.914 0.126 0.000 2.293 28 V HA 0.500 4.479 4.120 -0.234 0.000 0.275 28 V C 0.362 176.477 176.094 0.035 0.000 1.021 28 V CA -1.075 61.309 62.300 0.140 0.000 0.815 28 V CB 0.928 32.854 31.823 0.172 0.000 1.025 28 V HN 0.828 nan 8.190 nan 0.000 0.448 29 A N 7.673 130.501 122.820 0.013 0.000 2.507 29 A HA 0.499 4.678 4.320 -0.234 0.000 0.235 29 A C -2.199 175.365 177.584 -0.034 0.000 1.070 29 A CA -0.597 51.431 52.037 -0.016 0.000 0.768 29 A CB -0.248 18.740 19.000 -0.021 0.000 1.011 29 A HN 0.643 nan 8.150 nan 0.000 0.502 30 P HA 0.221 nan 4.420 nan 0.000 0.272 30 P C -2.471 174.804 177.300 -0.041 0.000 1.240 30 P CA -0.996 62.078 63.100 -0.043 0.000 0.791 30 P CB -0.084 31.590 31.700 -0.042 0.000 0.978 31 P HA 0.119 nan 4.420 nan 0.000 0.271 31 P C -0.344 176.931 177.300 -0.041 0.000 1.216 31 P CA 0.284 63.362 63.100 -0.036 0.000 0.771 31 P CB 0.998 32.681 31.700 -0.029 0.000 0.864 32 K N 1.560 121.936 120.400 -0.040 0.000 2.836 32 K HA 0.539 4.718 4.320 -0.234 0.000 0.300 32 K C 0.431 177.000 176.600 -0.051 0.000 1.004 32 K CA -0.793 55.470 56.287 -0.040 0.000 1.140 32 K CB 0.123 32.604 32.500 -0.031 0.000 1.458 32 K HN 0.461 nan 8.250 nan 0.000 0.550 33 A N 1.709 124.502 122.820 -0.046 0.000 2.491 33 A HA 0.056 4.235 4.320 -0.234 0.000 0.261 33 A C -0.418 177.161 177.584 -0.008 0.000 1.101 33 A CA 0.298 52.278 52.037 -0.095 0.000 0.772 33 A CB -0.628 18.363 19.000 -0.015 0.000 1.043 33 A HN 0.830 nan 8.150 nan 0.000 0.501 34 H N 0.267 119.323 119.070 -0.024 0.000 2.839 34 H HA -0.118 4.298 4.556 -0.233 0.000 0.298 34 H C -0.127 175.185 175.328 -0.027 0.000 1.224 34 H CA 1.501 57.535 56.048 -0.024 0.000 1.144 34 H CB -1.522 28.226 29.762 -0.024 0.000 1.372 34 H HN 0.900 nan 8.280 nan 0.000 0.408 35 E N -0.167 120.049 120.200 0.027 0.000 2.336 35 E HA 0.720 4.930 4.350 -0.234 0.000 0.267 35 E C -0.327 176.272 176.600 -0.002 0.000 0.906 35 E CA -1.067 55.339 56.400 0.009 0.000 0.781 35 E CB 3.107 32.801 29.700 -0.011 0.000 1.261 35 E HN -0.020 nan 8.360 nan 0.000 0.436 36 V N 1.488 121.403 119.914 0.003 0.000 2.760 36 V HA 0.385 4.364 4.120 -0.234 0.000 0.309 36 V C -0.700 175.402 176.094 0.015 0.000 1.077 36 V CA -0.789 61.514 62.300 0.005 0.000 0.910 36 V CB 2.039 33.867 31.823 0.009 0.000 1.008 36 V HN 0.535 nan 8.190 nan 0.000 0.424 37 R N 4.020 124.532 120.500 0.021 0.000 2.255 37 R HA 0.723 4.922 4.340 -0.234 0.000 0.326 37 R C -1.143 175.201 176.300 0.074 0.000 0.986 37 R CA -0.291 55.839 56.100 0.050 0.000 0.847 37 R CB 0.804 31.127 30.300 0.037 0.000 1.111 37 R HN 0.708 nan 8.270 nan 0.000 0.452 38 I N 3.562 124.178 120.570 0.076 0.000 2.441 38 I HA 0.296 4.326 4.170 -0.234 0.000 0.295 38 I C -0.216 175.886 176.117 -0.025 0.000 0.994 38 I CA -0.907 60.406 61.300 0.022 0.000 1.144 38 I CB 2.013 39.993 38.000 -0.034 0.000 1.314 38 I HN 0.456 nan 8.210 nan 0.000 0.445 39 K N 6.096 126.420 120.400 -0.126 0.000 2.264 39 K HA 0.392 4.571 4.320 -0.234 0.000 0.277 39 K C -0.587 175.725 176.600 -0.480 0.000 1.067 39 K CA -0.717 55.275 56.287 -0.491 0.000 0.900 39 K CB 0.840 33.122 32.500 -0.364 0.000 1.124 39 K HN 0.453 nan 8.250 nan 0.000 0.469 40 M N 4.130 123.299 119.600 -0.719 0.000 2.239 40 M HA 0.005 4.345 4.480 -0.234 0.000 0.348 40 M C 0.263 176.192 176.300 -0.619 0.000 1.239 40 M CA 0.318 55.138 55.300 -0.800 0.000 1.114 40 M CB 1.450 33.172 32.600 -1.463 0.000 1.641 40 M HN 0.558 nan 8.290 nan 0.000 0.453 41 V N 2.339 122.110 119.914 -0.238 0.000 2.911 41 V HA 0.522 4.502 4.120 -0.234 0.000 0.237 41 V C 0.248 176.475 176.094 0.222 0.000 1.156 41 V CA 0.800 63.100 62.300 0.001 0.000 1.180 41 V CB 0.340 32.143 31.823 -0.033 0.000 0.932 41 V HN 0.880 nan 8.190 nan 0.000 0.483 42 A N -0.477 122.447 122.820 0.173 0.000 2.515 42 A HA 0.801 4.981 4.320 -0.234 0.000 0.298 42 A C -1.735 175.968 177.584 0.198 0.000 1.059 42 A CA -0.404 51.746 52.037 0.188 0.000 0.698 42 A CB 2.410 21.448 19.000 0.063 0.000 1.289 42 A HN 0.286 nan 8.150 nan 0.000 0.404 43 V N 1.220 121.255 119.914 0.201 0.000 2.752 43 V HA 0.721 4.701 4.120 -0.234 0.000 0.302 43 V C 0.279 176.451 176.094 0.130 0.000 1.133 43 V CA 0.449 62.863 62.300 0.189 0.000 0.919 43 V CB 1.775 33.821 31.823 0.372 0.000 1.026 43 V HN 1.703 nan 8.190 nan 0.000 0.429 44 G N 5.359 114.190 108.800 0.053 0.000 2.504 44 G HA2 0.638 4.457 3.960 -0.234 0.000 0.288 44 G HA3 0.638 4.457 3.960 -0.234 0.000 0.288 44 G C -0.661 174.256 174.900 0.028 0.000 1.182 44 G CA -0.704 44.405 45.100 0.015 0.000 0.894 44 G HN 0.777 nan 8.290 nan 0.000 0.521 45 I N 0.527 121.072 120.570 -0.040 0.000 2.312 45 I HA 0.232 4.261 4.170 -0.234 0.000 0.290 45 I C 0.124 176.165 176.117 -0.127 0.000 1.008 45 I CA -0.439 60.791 61.300 -0.117 0.000 1.226 45 I CB 1.239 38.984 38.000 -0.425 0.000 1.371 45 I HN 0.340 nan 8.210 nan 0.000 0.468 46 C N 4.383 123.655 119.300 -0.048 0.000 2.399 46 C HA 0.560 4.879 4.460 -0.234 0.000 0.348 46 C C 1.878 176.883 174.990 0.025 0.000 1.183 46 C CA -0.213 58.819 59.018 0.023 0.000 2.023 46 C CB 1.049 28.865 27.740 0.128 0.000 2.361 46 C HN 1.004 nan 8.230 nan 0.000 0.521 47 G N 1.753 110.545 108.800 -0.013 0.000 2.448 47 G HA2 -0.118 3.702 3.960 -0.234 0.000 0.219 47 G HA3 -0.118 3.702 3.960 -0.234 0.000 0.219 47 G C 1.337 175.982 174.900 -0.425 0.000 1.127 47 G CA 1.608 46.601 45.100 -0.179 0.000 0.766 47 G HN 0.801 nan 8.290 nan 0.000 0.552 48 T N 0.978 115.497 114.554 -0.059 0.000 2.788 48 T HA -0.077 4.132 4.350 -0.234 0.000 0.268 48 T C 1.954 176.772 174.700 0.195 0.000 1.044 48 T CA 1.311 63.474 62.100 0.105 0.000 1.139 48 T CB -0.203 68.787 68.868 0.203 0.000 0.867 48 T HN 0.208 nan 8.240 nan 0.000 0.454 49 D N 1.010 121.599 120.400 0.314 0.000 2.117 49 D HA -0.102 4.397 4.640 -0.234 0.000 0.197 49 D C 1.924 178.475 176.300 0.417 0.000 0.987 49 D CA 1.136 55.364 54.000 0.380 0.000 0.829 49 D CB -0.384 40.775 40.800 0.598 0.000 0.961 49 D HN 0.377 nan 8.370 nan 0.000 0.460 50 D N -0.480 120.141 120.400 0.368 0.000 2.178 50 D HA -0.151 4.348 4.640 -0.234 0.000 0.202 50 D C 1.828 178.284 176.300 0.259 0.000 0.974 50 D CA 0.901 55.136 54.000 0.392 0.000 0.841 50 D CB 0.132 41.098 40.800 0.277 0.000 0.953 50 D HN 0.158 nan 8.370 nan 0.000 0.478 51 H N -0.585 118.614 119.070 0.216 0.000 2.421 51 H HA -0.045 4.368 4.556 -0.238 0.000 0.298 51 H C 2.283 177.669 175.328 0.095 0.000 1.087 51 H CA 0.946 57.079 56.048 0.142 0.000 1.330 51 H CB -0.547 29.296 29.762 0.136 0.000 1.388 51 H HN 0.136 nan 8.280 nan 0.000 0.526 52 V N 0.376 120.402 119.914 0.186 0.000 2.307 52 V HA -0.190 3.789 4.120 -0.234 0.000 0.245 52 V C 2.746 178.850 176.094 0.016 0.000 1.045 52 V CA 1.342 63.675 62.300 0.055 0.000 1.024 52 V CB -0.776 30.978 31.823 -0.116 0.000 0.651 52 V HN 0.193 nan 8.190 nan 0.000 0.449 53 V N 0.239 120.161 119.914 0.014 0.000 2.332 53 V HA -0.238 3.741 4.120 -0.234 0.000 0.248 53 V C 2.403 178.483 176.094 -0.022 0.000 1.055 53 V CA 2.369 64.619 62.300 -0.083 0.000 1.038 53 V CB -0.824 30.922 31.823 -0.127 0.000 0.651 53 V HN 0.580 nan 8.190 nan 0.000 0.450 54 S N -0.389 115.348 115.700 0.060 0.000 2.522 54 S HA 0.192 4.521 4.470 -0.234 0.000 0.227 54 S C 1.718 176.341 174.600 0.038 0.000 0.986 54 S CA 0.846 59.080 58.200 0.056 0.000 0.929 54 S CB 0.179 63.446 63.200 0.112 0.000 0.769 54 S HN 0.985 nan 8.310 nan 0.000 0.529 55 G N 0.864 109.687 108.800 0.039 0.000 2.159 55 G HA2 -0.308 3.511 3.960 -0.234 0.000 0.256 55 G HA3 -0.308 3.511 3.960 -0.234 0.000 0.256 55 G C 0.780 175.702 174.900 0.035 0.000 0.977 55 G CA 0.780 45.896 45.100 0.027 0.000 0.652 55 G HN 0.467 nan 8.290 nan 0.000 0.531 56 T N -0.352 114.235 114.554 0.055 0.000 2.896 56 T HA 0.226 4.436 4.350 -0.234 0.000 0.263 56 T C 1.241 175.958 174.700 0.029 0.000 1.050 56 T CA 1.457 63.570 62.100 0.021 0.000 1.140 56 T CB 0.012 68.872 68.868 -0.014 0.000 0.877 56 T HN 0.526 nan 8.240 nan 0.000 0.457 57 M N 2.363 122.020 119.600 0.096 0.000 2.044 57 M HA 0.433 4.772 4.480 -0.234 0.000 0.333 57 M C -1.298 175.064 176.300 0.102 0.000 1.004 57 M CA -0.485 54.883 55.300 0.115 0.000 0.954 57 M CB 0.927 33.653 32.600 0.209 0.000 1.468 57 M HN -0.207 nan 8.290 nan 0.000 0.414 58 V N 4.197 124.154 119.914 0.072 0.000 2.637 58 V HA 0.407 4.386 4.120 -0.234 0.000 0.296 58 V C 0.338 176.479 176.094 0.079 0.000 1.046 58 V CA 0.339 62.673 62.300 0.057 0.000 1.066 58 V CB 1.235 33.078 31.823 0.033 0.000 0.968 58 V HN 0.944 nan 8.190 nan 0.000 0.483 59 T N 5.452 120.042 114.554 0.061 0.000 2.977 59 T HA 0.397 4.606 4.350 -0.234 0.000 0.345 59 T C -2.957 171.730 174.700 -0.020 0.000 1.562 59 T CA -0.870 61.271 62.100 0.068 0.000 1.090 59 T CB 1.968 70.963 68.868 0.211 0.000 1.383 59 T HN 0.447 nan 8.240 nan 0.000 0.484 60 P HA 0.377 nan 4.420 nan 0.000 0.264 60 P C -0.917 176.241 177.300 -0.236 0.000 1.193 60 P CA -0.120 62.778 63.100 -0.337 0.000 0.763 60 P CB 0.305 31.509 31.700 -0.826 0.000 0.810 61 L N 5.056 126.255 121.223 -0.039 0.000 2.330 61 L HA 0.580 4.779 4.340 -0.234 0.000 0.271 61 L C -1.945 175.088 176.870 0.272 0.000 1.013 61 L CA -2.409 52.496 54.840 0.110 0.000 0.816 61 L CB 1.636 43.727 42.059 0.054 0.000 1.287 61 L HN 0.256 nan 8.230 nan 0.000 0.435 62 P HA 0.222 nan 4.420 nan 0.000 0.274 62 P C -1.075 176.243 177.300 0.030 0.000 1.237 62 P CA -0.207 62.865 63.100 -0.046 0.000 0.793 62 P CB 2.279 33.737 31.700 -0.402 0.000 0.977 63 V N 1.671 121.533 119.914 -0.087 0.000 3.178 63 V HA 0.426 4.405 4.120 -0.234 0.000 0.302 63 V C -1.149 174.910 176.094 -0.058 0.000 1.262 63 V CA -1.012 61.295 62.300 0.011 0.000 1.030 63 V CB 2.264 34.138 31.823 0.085 0.000 1.074 63 V HN 0.337 nan 8.190 nan 0.000 0.438 64 I N 6.282 126.829 120.570 -0.040 0.000 2.330 64 I HA 0.349 4.378 4.170 -0.234 0.000 0.286 64 I C 0.241 176.403 176.117 0.076 0.000 1.025 64 I CA -0.232 61.036 61.300 -0.053 0.000 1.197 64 I CB 1.166 38.941 38.000 -0.375 0.000 1.358 64 I HN 0.483 nan 8.210 nan 0.000 0.467 65 L N 5.016 126.326 121.223 0.145 0.000 2.671 65 L HA 0.666 4.866 4.340 -0.234 0.000 0.188 65 L C 0.770 177.392 176.870 -0.414 0.000 1.165 65 L CA -0.435 54.376 54.840 -0.047 0.000 0.926 65 L CB 0.096 42.150 42.059 -0.009 0.000 1.664 65 L HN 0.752 nan 8.230 nan 0.000 0.512 66 G N -0.205 108.122 108.800 -0.788 0.000 3.209 66 G HA2 -0.036 3.784 3.960 -0.234 0.000 0.686 66 G HA3 -0.036 3.784 3.960 -0.234 0.000 0.686 66 G C -0.444 174.374 174.900 -0.137 0.000 1.065 66 G CA -0.088 44.272 45.100 -1.234 0.000 0.812 66 G HN 1.113 nan 8.290 nan 0.000 0.573 67 H N -0.055 118.918 119.070 -0.161 0.000 3.780 67 H HA 0.245 4.666 4.556 -0.226 0.000 0.266 67 H C 0.175 175.494 175.328 -0.016 0.000 1.144 67 H CA 0.445 56.472 56.048 -0.033 0.000 1.176 67 H CB 0.483 30.253 29.762 0.014 0.000 1.690 67 H HN 0.602 nan 8.280 nan 0.000 0.835 68 E N 1.648 121.602 120.200 -0.411 0.000 2.400 68 E HA 0.625 4.834 4.350 -0.234 0.000 0.232 68 E C -0.916 175.621 176.600 -0.104 0.000 0.988 68 E CA -0.444 55.814 56.400 -0.236 0.000 0.823 68 E CB 0.394 29.917 29.700 -0.295 0.000 1.246 68 E HN 0.501 nan 8.360 nan 0.000 0.441 69 A N 2.271 125.055 122.820 -0.060 0.000 2.552 69 A HA 0.971 5.151 4.320 -0.234 0.000 0.288 69 A C -1.425 176.135 177.584 -0.041 0.000 1.193 69 A CA -0.301 51.718 52.037 -0.028 0.000 0.713 69 A CB 1.843 20.832 19.000 -0.019 0.000 1.305 69 A HN 0.509 nan 8.150 nan 0.000 0.424 70 A N -1.020 121.773 122.820 -0.046 0.000 2.517 70 A HA 0.866 5.046 4.320 -0.234 0.000 0.297 70 A C -0.195 177.338 177.584 -0.085 0.000 1.050 70 A CA 0.204 52.204 52.037 -0.062 0.000 0.694 70 A CB 1.220 20.182 19.000 -0.063 0.000 1.277 70 A HN 2.443 nan 8.150 nan 0.000 0.400 71 G N -0.076 108.668 108.800 -0.094 0.000 2.706 71 G HA2 0.645 4.464 3.960 -0.234 0.000 0.307 71 G HA3 0.645 4.464 3.960 -0.234 0.000 0.307 71 G C -1.570 173.277 174.900 -0.087 0.000 1.307 71 G CA -0.543 44.483 45.100 -0.123 0.000 0.790 71 G HN 0.779 nan 8.290 nan 0.000 0.503 72 I N 0.349 120.865 120.570 -0.090 0.000 2.509 72 I HA 0.348 4.377 4.170 -0.234 0.000 0.293 72 I C -0.140 175.960 176.117 -0.029 0.000 1.020 72 I CA -1.070 60.200 61.300 -0.050 0.000 1.088 72 I CB 2.446 40.422 38.000 -0.041 0.000 1.267 72 I HN 0.142 nan 8.210 nan 0.000 0.430 73 V N 5.733 125.641 119.914 -0.011 0.000 2.485 73 V HA -0.009 3.970 4.120 -0.234 0.000 0.287 73 V C 1.189 177.300 176.094 0.028 0.000 1.022 73 V CA 0.253 62.558 62.300 0.008 0.000 1.067 73 V CB 0.708 32.533 31.823 0.003 0.000 0.967 73 V HN 0.834 nan 8.190 nan 0.000 0.479 74 E N 3.521 123.757 120.200 0.060 0.000 2.030 74 E HA -0.008 4.201 4.350 -0.234 0.000 0.189 74 E C 0.747 177.365 176.600 0.031 0.000 0.974 74 E CA 1.212 57.660 56.400 0.081 0.000 0.807 74 E CB 0.642 30.442 29.700 0.167 0.000 0.771 74 E HN 0.836 nan 8.360 nan 0.000 0.451 75 S N -0.370 115.341 115.700 0.018 0.000 2.570 75 S HA 0.543 4.873 4.470 -0.234 0.000 0.270 75 S C -0.463 174.133 174.600 -0.007 0.000 1.149 75 S CA -0.577 57.621 58.200 -0.003 0.000 0.837 75 S CB 1.762 64.950 63.200 -0.019 0.000 1.124 75 S HN 0.117 nan 8.310 nan 0.000 0.465 76 V N -0.338 119.565 119.914 -0.017 0.000 2.667 76 V HA 1.004 4.983 4.120 -0.234 0.000 0.308 76 V C 0.658 176.728 176.094 -0.041 0.000 1.048 76 V CA -0.099 62.187 62.300 -0.024 0.000 0.928 76 V CB 0.915 32.724 31.823 -0.023 0.000 1.004 76 V HN 1.285 nan 8.190 nan 0.000 0.444 77 G N 1.350 110.117 108.800 -0.054 0.000 2.510 77 G HA2 0.430 4.250 3.960 -0.234 0.000 0.280 77 G HA3 0.430 4.250 3.960 -0.234 0.000 0.280 77 G C -0.263 174.565 174.900 -0.121 0.000 1.386 77 G CA -0.678 44.376 45.100 -0.077 0.000 1.047 77 G HN 0.782 nan 8.290 nan 0.000 0.527 78 E N -0.096 120.012 120.200 -0.152 0.000 2.415 78 E HA 0.306 4.515 4.350 -0.234 0.000 0.263 78 E C 1.174 177.539 176.600 -0.391 0.000 0.995 78 E CA 1.139 57.420 56.400 -0.200 0.000 0.915 78 E CB 0.830 30.431 29.700 -0.164 0.000 0.951 78 E HN 1.025 nan 8.360 nan 0.000 0.449 79 G N 2.158 110.778 108.800 -0.300 0.000 2.205 79 G HA2 -0.301 3.519 3.960 -0.234 0.000 0.261 79 G HA3 -0.301 3.519 3.960 -0.234 0.000 0.261 79 G C 0.458 175.252 174.900 -0.177 0.000 0.980 79 G CA 0.251 45.146 45.100 -0.343 0.000 0.632 79 G HN 0.430 nan 8.290 nan 0.000 0.533 80 V N 1.686 121.517 119.914 -0.138 0.000 2.585 80 V HA 0.439 4.418 4.120 -0.234 0.000 0.296 80 V C 1.610 177.708 176.094 0.006 0.000 1.035 80 V CA 1.634 63.926 62.300 -0.014 0.000 1.084 80 V CB 1.277 33.088 31.823 -0.021 0.000 0.953 80 V HN 0.882 nan 8.190 nan 0.000 0.483 81 T N -1.688 112.886 114.554 0.034 0.000 3.009 81 T HA -0.023 4.186 4.350 -0.234 0.000 0.267 81 T C 1.310 176.022 174.700 0.019 0.000 0.942 81 T CA 0.454 62.568 62.100 0.023 0.000 0.883 81 T CB 0.166 69.053 68.868 0.032 0.000 1.192 81 T HN 0.692 nan 8.240 nan 0.000 0.524 82 T N 1.078 115.645 114.554 0.022 0.000 3.035 82 T HA 0.376 4.586 4.350 -0.234 0.000 0.259 82 T C 0.716 175.421 174.700 0.009 0.000 1.078 82 T CA 0.592 62.701 62.100 0.015 0.000 1.132 82 T CB -0.357 68.522 68.868 0.017 0.000 0.900 82 T HN 0.709 nan 8.240 nan 0.000 0.480 83 V N -2.101 117.818 119.914 0.008 0.000 3.007 83 V HA 0.784 4.763 4.120 -0.234 0.000 0.311 83 V C -1.524 174.570 176.094 0.000 0.000 1.120 83 V CA -1.452 60.849 62.300 0.003 0.000 0.980 83 V CB 2.517 34.341 31.823 0.002 0.000 1.033 83 V HN 0.155 nan 8.190 nan 0.000 0.429 84 K N 2.112 122.511 120.400 -0.002 0.000 2.395 84 K HA 0.632 4.811 4.320 -0.234 0.000 0.247 84 K C -3.004 173.594 176.600 -0.002 0.000 0.973 84 K CA -2.077 54.208 56.287 -0.003 0.000 0.828 84 K CB 2.463 34.961 32.500 -0.003 0.000 1.272 84 K HN 0.459 nan 8.250 nan 0.000 0.439 85 P HA -0.053 nan 4.420 nan 0.000 0.265 85 P C 0.504 177.805 177.300 0.002 0.000 1.193 85 P CA 1.172 64.273 63.100 0.002 0.000 0.765 85 P CB 0.407 32.108 31.700 0.002 0.000 0.823 86 G N 1.838 110.640 108.800 0.003 0.000 2.213 86 G HA2 -0.179 3.640 3.960 -0.234 0.000 0.236 86 G HA3 -0.179 3.640 3.960 -0.234 0.000 0.236 86 G C -0.034 174.863 174.900 -0.006 0.000 0.991 86 G CA -0.364 44.736 45.100 -0.000 0.000 0.629 86 G HN 0.493 nan 8.290 nan 0.000 0.517 87 D N 1.425 121.821 120.400 -0.006 0.000 2.345 87 D HA 0.420 4.919 4.640 -0.234 0.000 0.247 87 D C 0.652 176.942 176.300 -0.016 0.000 1.108 87 D CA 0.211 54.205 54.000 -0.010 0.000 0.894 87 D CB 0.792 41.587 40.800 -0.008 0.000 1.203 87 D HN 0.293 nan 8.370 nan 0.000 0.430 88 K N 0.960 121.348 120.400 -0.020 0.000 2.297 88 K HA 0.381 4.560 4.320 -0.234 0.000 0.286 88 K C -0.285 176.298 176.600 -0.029 0.000 1.053 88 K CA -0.539 55.730 56.287 -0.029 0.000 0.940 88 K CB 0.997 33.479 32.500 -0.030 0.000 1.019 88 K HN 0.258 nan 8.250 nan 0.000 0.475 89 V N 0.548 120.440 119.914 -0.036 0.000 3.049 89 V HA 0.586 4.566 4.120 -0.234 0.000 0.309 89 V C -0.659 175.411 176.094 -0.040 0.000 1.148 89 V CA -1.104 61.177 62.300 -0.032 0.000 0.990 89 V CB 1.849 33.658 31.823 -0.024 0.000 1.039 89 V HN 0.590 nan 8.190 nan 0.000 0.430 90 I N 4.128 124.678 120.570 -0.033 0.000 2.382 90 I HA 0.463 4.492 4.170 -0.234 0.000 0.286 90 I C -2.443 173.663 176.117 -0.019 0.000 1.002 90 I CA -2.021 59.259 61.300 -0.033 0.000 1.135 90 I CB 2.654 40.632 38.000 -0.035 0.000 1.288 90 I HN 0.518 nan 8.210 nan 0.000 0.448 91 P HA 0.187 nan 4.420 nan 0.000 0.275 91 P C -0.982 176.324 177.300 0.010 0.000 1.227 91 P CA -0.228 62.871 63.100 -0.001 0.000 0.781 91 P CB 0.962 32.663 31.700 0.002 0.000 0.906 92 L N 2.524 123.755 121.223 0.013 0.000 2.260 92 L HA 0.349 4.548 4.340 -0.234 0.000 0.289 92 L C 1.795 178.676 176.870 0.018 0.000 1.057 92 L CA -0.660 54.191 54.840 0.019 0.000 0.811 92 L CB 0.802 42.870 42.059 0.015 0.000 1.184 92 L HN 0.358 nan 8.230 nan 0.000 0.429 93 A N 5.338 128.180 122.820 0.037 0.000 2.070 93 A HA 0.004 4.184 4.320 -0.234 0.000 0.220 93 A C 0.925 178.493 177.584 -0.028 0.000 1.159 93 A CA 1.037 53.082 52.037 0.013 0.000 0.656 93 A CB -0.567 18.476 19.000 0.072 0.000 0.800 93 A HN 0.733 nan 8.150 nan 0.000 0.453 94 I N -3.249 117.323 120.570 0.004 0.000 2.468 94 I HA 0.510 4.539 4.170 -0.234 0.000 0.285 94 I C -3.055 173.056 176.117 -0.010 0.000 1.039 94 I CA -2.823 58.472 61.300 -0.009 0.000 1.074 94 I CB 2.410 40.437 38.000 0.046 0.000 1.228 94 I HN -0.175 nan 8.210 nan 0.000 0.436 95 P HA 0.126 nan 4.420 nan 0.000 0.277 95 P C -1.148 176.138 177.300 -0.024 0.000 1.276 95 P CA -0.214 62.867 63.100 -0.032 0.000 0.788 95 P CB 0.684 32.354 31.700 -0.050 0.000 1.114 96 Q N -0.256 119.533 119.800 -0.019 0.000 3.255 96 Q HA 0.205 4.405 4.340 -0.234 0.000 0.231 96 Q C 0.802 176.790 176.000 -0.021 0.000 0.935 96 Q CA -0.373 55.423 55.803 -0.011 0.000 0.714 96 Q CB -0.059 28.686 28.738 0.010 0.000 1.345 96 Q HN 0.619 nan 8.270 nan 0.000 0.463 97 C N 0.242 119.520 119.300 -0.037 0.000 2.409 97 C HA 0.150 4.469 4.460 -0.234 0.000 0.284 97 C C 1.760 176.728 174.990 -0.036 0.000 1.354 97 C CA 0.984 59.975 59.018 -0.044 0.000 1.787 97 C CB -1.243 26.463 27.740 -0.057 0.000 1.900 97 C HN 1.032 nan 8.230 nan 0.000 0.520 98 G N 0.481 109.266 108.800 -0.024 0.000 2.220 98 G HA2 -0.366 3.453 3.960 -0.234 0.000 0.269 98 G HA3 -0.366 3.453 3.960 -0.234 0.000 0.269 98 G C 0.798 175.686 174.900 -0.021 0.000 0.977 98 G CA 1.036 46.126 45.100 -0.017 0.000 0.634 98 G HN 0.622 nan 8.290 nan 0.000 0.539 99 K N -0.301 120.081 120.400 -0.030 0.000 2.355 99 K HA 0.349 4.529 4.320 -0.234 0.000 0.198 99 K C 1.485 178.069 176.600 -0.028 0.000 1.039 99 K CA 0.524 56.793 56.287 -0.030 0.000 1.075 99 K CB 0.273 32.749 32.500 -0.040 0.000 0.870 99 K HN 0.750 nan 8.250 nan 0.000 0.540 100 C N -0.697 118.585 119.300 -0.029 0.000 2.362 100 C HA 0.410 4.730 4.460 -0.234 0.000 0.363 100 C C 1.882 176.862 174.990 -0.016 0.000 1.220 100 C CA -1.110 57.891 59.018 -0.027 0.000 2.379 100 C CB 1.527 29.244 27.740 -0.039 0.000 2.351 100 C HN 0.529 nan 8.230 nan 0.000 0.582 101 R N 0.400 120.892 120.500 -0.013 0.000 2.119 101 R HA -0.147 4.052 4.340 -0.234 0.000 0.246 101 R C 1.726 178.028 176.300 0.002 0.000 1.146 101 R CA 2.080 58.177 56.100 -0.004 0.000 0.962 101 R CB -0.182 30.116 30.300 -0.003 0.000 0.863 101 R HN 0.849 nan 8.270 nan 0.000 0.442 102 I N 0.358 120.930 120.570 0.003 0.000 2.286 102 I HA -0.240 3.789 4.170 -0.234 0.000 0.245 102 I C 2.483 178.608 176.117 0.015 0.000 1.104 102 I CA 0.810 62.120 61.300 0.016 0.000 1.397 102 I CB -1.383 36.632 38.000 0.025 0.000 1.072 102 I HN 0.326 nan 8.210 nan 0.000 0.417 103 C N 0.787 120.089 119.300 0.003 0.000 2.432 103 C HA -0.104 4.215 4.460 -0.234 0.000 0.280 103 C C 2.662 177.657 174.990 0.009 0.000 1.353 103 C CA 0.579 59.600 59.018 0.005 0.000 1.766 103 C CB -0.838 26.898 27.740 -0.007 0.000 1.924 103 C HN 0.436 nan 8.230 nan 0.000 0.509 104 K N 0.444 120.847 120.400 0.005 0.000 2.366 104 K HA -0.027 4.153 4.320 -0.234 0.000 0.198 104 K C 0.629 177.235 176.600 0.010 0.000 1.044 104 K CA 0.299 56.590 56.287 0.006 0.000 0.973 104 K CB -0.109 32.392 32.500 0.001 0.000 0.767 104 K HN 0.343 nan 8.250 nan 0.000 0.475 105 N N 1.835 120.543 118.700 0.012 0.000 2.406 105 N HA 0.037 4.636 4.740 -0.234 0.000 0.251 105 N C -2.051 173.470 175.510 0.018 0.000 1.069 105 N CA -2.033 51.026 53.050 0.014 0.000 0.947 105 N CB 1.204 39.700 38.487 0.015 0.000 1.111 105 N HN -0.084 nan 8.380 nan 0.000 0.497 106 P HA -0.013 nan 4.420 nan 0.000 0.239 106 P C 0.050 177.361 177.300 0.019 0.000 1.184 106 P CA 0.880 63.993 63.100 0.022 0.000 0.760 106 P CB 0.434 32.148 31.700 0.022 0.000 0.884 107 E N -0.281 119.927 120.200 0.013 0.000 2.460 107 E HA 0.064 4.274 4.350 -0.234 0.000 0.200 107 E C 0.632 177.234 176.600 0.003 0.000 1.011 107 E CA 0.120 56.523 56.400 0.004 0.000 0.912 107 E CB 0.481 30.182 29.700 0.002 0.000 0.953 107 E HN 0.328 nan 8.360 nan 0.000 0.494 108 S N 0.572 116.282 115.700 0.017 0.000 2.677 108 S HA 0.343 4.673 4.470 -0.234 0.000 0.304 108 S C 0.277 174.906 174.600 0.049 0.000 1.108 108 S CA -0.837 57.381 58.200 0.029 0.000 0.944 108 S CB 1.317 64.541 63.200 0.039 0.000 1.127 108 S HN 0.146 nan 8.310 nan 0.000 0.511 109 N N -1.058 117.689 118.700 0.078 0.000 2.011 109 N HA -0.032 4.568 4.740 -0.234 0.000 0.228 109 N C -0.729 174.866 175.510 0.142 0.000 1.378 109 N CA -0.137 52.971 53.050 0.097 0.000 0.852 109 N CB -0.290 38.258 38.487 0.102 0.000 1.111 109 N HN 0.612 nan 8.380 nan 0.000 0.497 110 Y N 3.036 123.334 120.300 -0.004 0.000 2.603 110 Y HA 0.259 4.777 4.550 -0.053 0.000 0.341 110 Y C 0.531 176.423 175.900 -0.014 0.000 1.272 110 Y CA -1.292 56.801 58.100 -0.011 0.000 1.891 110 Y CB -0.988 37.460 38.460 -0.020 0.000 1.910 110 Y HN 0.250 nan 8.280 nan 0.000 0.432 111 C N 4.903 124.140 119.300 -0.105 0.000 2.563 111 C HA -0.055 4.264 4.460 -0.234 0.000 0.411 111 C C 2.010 176.835 174.990 -0.274 0.000 1.386 111 C CA -0.221 58.711 59.018 -0.144 0.000 1.703 111 C CB -0.728 26.952 27.740 -0.101 0.000 2.596 111 C HN 0.967 nan 8.230 nan 0.000 0.605 112 L N 3.906 125.018 121.223 -0.186 0.000 2.261 112 L HA -0.080 4.120 4.340 -0.234 0.000 0.216 112 L C 2.174 178.929 176.870 -0.191 0.000 1.114 112 L CA 1.184 55.910 54.840 -0.191 0.000 0.777 112 L CB -0.521 41.474 42.059 -0.107 0.000 0.910 112 L HN 0.691 nan 8.230 nan 0.000 0.440 113 K N 0.970 121.271 120.400 -0.165 0.000 2.551 113 K HA 0.018 4.197 4.320 -0.234 0.000 0.192 113 K C 0.221 176.726 176.600 -0.159 0.000 1.027 113 K CA -0.051 56.154 56.287 -0.137 0.000 1.059 113 K CB -1.064 31.375 32.500 -0.102 0.000 0.831 113 K HN 0.556 nan 8.250 nan 0.000 0.508 114 N N 0.119 118.674 118.700 -0.242 0.000 2.453 114 N HA -0.052 4.547 4.740 -0.234 0.000 0.253 114 N C 0.035 175.436 175.510 -0.182 0.000 1.252 114 N CA -0.141 52.760 53.050 -0.249 0.000 0.917 114 N CB 0.641 38.852 38.487 -0.461 0.000 1.117 114 N HN -0.218 nan 8.380 nan 0.000 0.442 115 D N 0.636 120.952 120.400 -0.139 0.000 2.559 115 D HA 0.169 4.669 4.640 -0.234 0.000 0.234 115 D C 0.302 176.554 176.300 -0.081 0.000 1.226 115 D CA -0.237 53.703 54.000 -0.101 0.000 0.830 115 D CB 0.140 40.887 40.800 -0.089 0.000 1.028 115 D HN 0.395 nan 8.370 nan 0.000 0.492 116 V N -0.682 119.199 119.914 -0.056 0.000 2.492 116 V HA -0.047 3.932 4.120 -0.234 0.000 0.241 116 V C 2.346 178.487 176.094 0.077 0.000 1.041 116 V CA 0.919 63.234 62.300 0.024 0.000 1.057 116 V CB -0.303 31.598 31.823 0.129 0.000 0.711 116 V HN 0.172 nan 8.190 nan 0.000 0.468 117 S N 0.418 116.185 115.700 0.113 0.000 2.351 117 S HA -0.159 4.171 4.470 -0.234 0.000 0.220 117 S C 1.301 175.927 174.600 0.045 0.000 1.035 117 S CA 1.567 59.833 58.200 0.110 0.000 1.031 117 S CB -0.251 63.022 63.200 0.121 0.000 0.928 117 S HN 0.610 nan 8.310 nan 0.000 0.433 118 N N 1.341 120.050 118.700 0.015 0.000 2.841 118 N HA 0.200 4.800 4.740 -0.234 0.000 0.257 118 N C -3.152 172.357 175.510 -0.002 0.000 1.396 118 N CA -1.599 51.455 53.050 0.007 0.000 0.823 118 N CB 1.056 39.543 38.487 0.000 0.000 1.162 118 N HN 0.122 nan 8.380 nan 0.000 0.503 119 P HA -0.022 nan 4.420 nan 0.000 0.258 119 P C 0.171 177.470 177.300 -0.003 0.000 1.187 119 P CA 0.262 63.365 63.100 0.005 0.000 0.767 119 P CB 1.102 32.822 31.700 0.033 0.000 0.770 120 Q N 2.496 122.296 119.800 0.001 0.000 2.394 120 Q HA 0.123 4.322 4.340 -0.234 0.000 0.218 120 Q C 1.528 177.554 176.000 0.043 0.000 0.907 120 Q CA 1.096 56.906 55.803 0.011 0.000 0.919 120 Q CB -0.142 28.602 28.738 0.011 0.000 1.051 120 Q HN 0.809 nan 8.270 nan 0.000 0.538 121 G N 2.272 111.117 108.800 0.075 0.000 2.182 121 G HA2 -0.244 3.575 3.960 -0.234 0.000 0.248 121 G HA3 -0.244 3.575 3.960 -0.234 0.000 0.248 121 G C 0.279 175.347 174.900 0.280 0.000 1.042 121 G CA 0.768 45.989 45.100 0.201 0.000 0.775 121 G HN 0.474 nan 8.290 nan 0.000 0.501 122 T N -3.104 111.493 114.554 0.071 0.000 2.716 122 T HA 0.801 5.011 4.350 -0.234 0.000 0.286 122 T C 0.510 175.021 174.700 -0.315 0.000 1.052 122 T CA -0.928 61.078 62.100 -0.156 0.000 1.024 122 T CB 2.073 70.892 68.868 -0.082 0.000 1.349 122 T HN 0.428 nan 8.240 nan 0.000 0.525 123 L N 0.487 121.447 121.223 -0.438 0.000 2.567 123 L HA 0.370 4.569 4.340 -0.234 0.000 0.238 123 L C 2.137 178.910 176.870 -0.162 0.000 1.168 123 L CA -0.794 53.865 54.840 -0.301 0.000 0.817 123 L CB 0.330 42.208 42.059 -0.301 0.000 1.409 123 L HN 0.839 nan 8.230 nan 0.000 0.502 124 Q N 0.119 119.850 119.800 -0.115 0.000 2.291 124 Q HA -0.192 4.007 4.340 -0.234 0.000 0.206 124 Q C 0.863 176.820 176.000 -0.072 0.000 0.976 124 Q CA 1.339 57.091 55.803 -0.085 0.000 0.875 124 Q CB -0.044 28.651 28.738 -0.072 0.000 0.927 124 Q HN 0.597 nan 8.270 nan 0.000 0.450 125 D N -1.361 118.994 120.400 -0.075 0.000 2.328 125 D HA 0.012 4.511 4.640 -0.234 0.000 0.226 125 D C 0.951 177.218 176.300 -0.055 0.000 1.066 125 D CA 0.753 54.719 54.000 -0.056 0.000 0.861 125 D CB 0.017 40.788 40.800 -0.048 0.000 0.912 125 D HN 0.248 nan 8.370 nan 0.000 0.521 126 G N 0.294 109.055 108.800 -0.065 0.000 2.148 126 G HA2 -0.253 3.567 3.960 -0.234 0.000 0.254 126 G HA3 -0.253 3.567 3.960 -0.234 0.000 0.254 126 G C 0.381 175.254 174.900 -0.045 0.000 0.981 126 G CA 0.760 45.832 45.100 -0.046 0.000 0.670 126 G HN 0.843 nan 8.290 nan 0.000 0.528 127 T N -2.971 111.533 114.554 -0.083 0.000 2.907 127 T HA 0.787 4.997 4.350 -0.234 0.000 0.290 127 T C -0.156 174.461 174.700 -0.139 0.000 1.066 127 T CA 0.241 62.297 62.100 -0.074 0.000 1.012 127 T CB 2.206 71.042 68.868 -0.053 0.000 1.184 127 T HN 1.025 nan 8.240 nan 0.000 0.522 128 S N -0.947 114.725 115.700 -0.047 0.000 2.638 128 S HA 0.541 4.870 4.470 -0.234 0.000 0.298 128 S C 0.432 175.061 174.600 0.047 0.000 1.111 128 S CA -0.907 57.333 58.200 0.066 0.000 1.027 128 S CB 0.883 64.184 63.200 0.168 0.000 1.064 128 S HN 0.669 nan 8.310 nan 0.000 0.525 129 R N 1.373 121.908 120.500 0.058 0.000 2.476 129 R HA 0.230 4.430 4.340 -0.234 0.000 0.276 129 R C -1.025 175.178 176.300 -0.163 0.000 0.941 129 R CA 0.147 56.157 56.100 -0.150 0.000 1.088 129 R CB -0.075 30.067 30.300 -0.264 0.000 1.216 129 R HN 0.484 nan 8.270 nan 0.000 0.533 130 F N 0.538 120.525 119.950 0.062 0.000 2.443 130 F HA 0.464 4.847 4.527 -0.239 0.000 0.335 130 F C 0.508 176.308 175.800 -0.001 0.000 1.104 130 F CA -0.654 57.333 58.000 -0.021 0.000 1.013 130 F CB 1.854 40.779 39.000 -0.125 0.000 1.136 130 F HN -0.352 nan 8.300 nan 0.000 0.470 131 T N 1.863 116.550 114.554 0.222 0.000 2.952 131 T HA 0.431 4.640 4.350 -0.234 0.000 0.305 131 T C -1.664 173.118 174.700 0.137 0.000 1.064 131 T CA -0.594 61.592 62.100 0.143 0.000 1.008 131 T CB 1.625 70.559 68.868 0.110 0.000 1.078 131 T HN 0.767 nan 8.240 nan 0.000 0.459 132 C N 4.272 123.664 119.300 0.153 0.000 2.522 132 C HA 0.675 4.994 4.460 -0.234 0.000 0.344 132 C C -0.195 174.948 174.990 0.255 0.000 1.104 132 C CA -0.543 58.595 59.018 0.201 0.000 1.317 132 C CB -0.549 27.325 27.740 0.223 0.000 1.896 132 C HN 1.014 nan 8.230 nan 0.000 0.443 133 R N 3.460 124.064 120.500 0.174 0.000 3.332 133 R HA -0.171 4.028 4.340 -0.234 0.000 0.263 133 R C 0.778 177.146 176.300 0.113 0.000 1.053 133 R CA 0.890 57.066 56.100 0.127 0.000 0.705 133 R CB -1.900 28.465 30.300 0.109 0.000 1.166 133 R HN 1.018 nan 8.270 nan 0.000 0.427 134 R N -2.471 118.090 120.500 0.101 0.000 4.000 134 R HA -0.266 3.934 4.340 -0.234 0.000 0.362 134 R C 0.146 176.503 176.300 0.095 0.000 1.183 134 R CA 1.942 58.091 56.100 0.082 0.000 1.011 134 R CB -0.967 29.368 30.300 0.058 0.000 1.501 134 R HN 0.525 nan 8.270 nan 0.000 0.553 135 K N 1.236 121.719 120.400 0.139 0.000 2.376 135 K HA 0.401 4.581 4.320 -0.234 0.000 0.257 135 K C -2.687 173.988 176.600 0.125 0.000 0.939 135 K CA -2.262 54.116 56.287 0.151 0.000 0.809 135 K CB 1.891 34.540 32.500 0.248 0.000 1.121 135 K HN -0.310 nan 8.250 nan 0.000 0.425 136 P HA 0.071 nan 4.420 nan 0.000 0.269 136 P C -0.815 176.462 177.300 -0.039 0.000 1.209 136 P CA -0.230 62.886 63.100 0.027 0.000 0.776 136 P CB 0.499 32.194 31.700 -0.009 0.000 0.876 137 I N 2.304 122.871 120.570 -0.005 0.000 2.474 137 I HA 0.291 4.321 4.170 -0.234 0.000 0.294 137 I C 0.674 176.832 176.117 0.069 0.000 1.005 137 I CA -0.719 60.542 61.300 -0.065 0.000 1.113 137 I CB 1.023 38.953 38.000 -0.117 0.000 1.289 137 I HN 0.450 nan 8.210 nan 0.000 0.436 138 H N 4.186 123.346 119.070 0.150 0.000 2.679 138 H HA 0.260 4.676 4.556 -0.234 0.000 0.369 138 H C 0.124 175.668 175.328 0.360 0.000 1.178 138 H CA 0.224 56.432 56.048 0.268 0.000 1.419 138 H CB 0.688 30.557 29.762 0.178 0.000 1.458 138 H HN 0.438 nan 8.280 nan 0.000 0.605 139 H N 0.656 119.986 119.070 0.433 0.000 2.500 139 H HA 0.223 4.640 4.556 -0.232 0.000 0.351 139 H C -0.882 174.676 175.328 0.383 0.000 1.281 139 H CA -0.514 55.795 56.048 0.435 0.000 1.368 139 H CB 1.462 31.392 29.762 0.279 0.000 1.616 139 H HN 0.432 nan 8.280 nan 0.000 0.591 140 F N 1.219 121.332 119.950 0.273 0.000 2.562 140 F HA 0.175 4.589 4.527 -0.188 0.000 0.319 140 F C 0.050 175.916 175.800 0.110 0.000 1.154 140 F CA -0.693 57.393 58.000 0.144 0.000 0.931 140 F CB 0.576 39.634 39.000 0.098 0.000 1.198 140 F HN 0.520 nan 8.300 nan 0.000 0.444 141 L N 6.042 126.973 121.223 -0.487 0.000 3.976 141 L HA -0.323 3.877 4.340 -0.234 0.000 0.418 141 L C 1.207 177.994 176.870 -0.139 0.000 1.177 141 L CA 0.944 55.527 54.840 -0.429 0.000 0.968 141 L CB -2.026 39.637 42.059 -0.660 0.000 1.933 141 L HN 1.207 nan 8.230 nan 0.000 0.976 142 G N 0.062 108.857 108.800 -0.008 0.000 2.189 142 G HA2 -0.375 3.445 3.960 -0.234 0.000 0.267 142 G HA3 -0.375 3.445 3.960 -0.234 0.000 0.267 142 G C 0.686 175.655 174.900 0.115 0.000 0.975 142 G CA 0.926 46.052 45.100 0.043 0.000 0.644 142 G HN 0.820 nan 8.290 nan 0.000 0.537 143 I N -3.876 116.771 120.570 0.127 0.000 4.244 143 I HA 0.462 4.492 4.170 -0.234 0.000 0.318 143 I C 1.062 177.298 176.117 0.198 0.000 1.282 143 I CA 0.567 61.952 61.300 0.142 0.000 1.276 143 I CB -0.035 38.014 38.000 0.081 0.000 1.183 143 I HN 0.139 nan 8.210 nan 0.000 0.431 144 S N 2.928 118.775 115.700 0.246 0.000 3.254 144 S HA -0.160 4.169 4.470 -0.234 0.000 0.327 144 S C 1.150 175.812 174.600 0.102 0.000 0.892 144 S CA 0.997 59.327 58.200 0.217 0.000 1.357 144 S CB -1.083 62.298 63.200 0.301 0.000 1.022 144 S HN 0.840 nan 8.310 nan 0.000 0.524 145 T N -1.754 112.803 114.554 0.006 0.000 3.107 145 T HA 0.206 4.415 4.350 -0.234 0.000 0.249 145 T C 0.500 175.260 174.700 0.101 0.000 1.096 145 T CA -0.043 62.042 62.100 -0.025 0.000 1.012 145 T CB -0.281 68.560 68.868 -0.046 0.000 0.977 145 T HN 0.582 nan 8.240 nan 0.000 0.527 146 F N 2.595 122.602 119.950 0.095 0.000 2.783 146 F HA 0.462 4.855 4.527 -0.224 0.000 0.338 146 F C 0.900 176.757 175.800 0.095 0.000 1.178 146 F CA -0.734 57.373 58.000 0.177 0.000 1.343 146 F CB -0.112 38.969 39.000 0.134 0.000 1.496 146 F HN 0.193 nan 8.300 nan 0.000 0.583 147 S N -0.142 115.580 115.700 0.037 0.000 2.537 147 S HA 0.176 4.505 4.470 -0.234 0.000 0.271 147 S C 0.413 174.738 174.600 -0.458 0.000 1.148 147 S CA -0.673 57.467 58.200 -0.101 0.000 0.868 147 S CB 1.750 64.896 63.200 -0.089 0.000 1.115 147 S HN 0.446 nan 8.310 nan 0.000 0.461 148 Q N 1.092 120.691 119.800 -0.335 0.000 2.226 148 Q HA 0.010 4.209 4.340 -0.234 0.000 0.204 148 Q C -0.679 174.882 176.000 -0.731 0.000 0.975 148 Q CA 1.318 56.771 55.803 -0.582 0.000 0.866 148 Q CB 0.066 28.713 28.738 -0.151 0.000 0.915 148 Q HN 0.644 nan 8.270 nan 0.000 0.440 149 Y N -1.496 118.691 120.300 -0.187 0.000 2.504 149 Y HA 0.430 4.838 4.550 -0.236 0.000 0.344 149 Y C -0.336 175.574 175.900 0.016 0.000 1.023 149 Y CA -0.708 57.336 58.100 -0.095 0.000 1.020 149 Y CB 2.648 41.094 38.460 -0.024 0.000 1.282 149 Y HN -0.340 nan 8.280 nan 0.000 0.454 150 T N 1.997 116.669 114.554 0.196 0.000 2.923 150 T HA 0.676 4.885 4.350 -0.234 0.000 0.311 150 T C -1.991 172.792 174.700 0.137 0.000 1.183 150 T CA -0.536 61.708 62.100 0.241 0.000 1.020 150 T CB 1.048 70.045 68.868 0.215 0.000 1.165 150 T HN 0.330 nan 8.240 nan 0.000 0.482 151 V N 4.733 124.691 119.914 0.074 0.000 2.417 151 V HA 0.777 4.756 4.120 -0.234 0.000 0.291 151 V C 0.214 176.332 176.094 0.041 0.000 1.024 151 V CA -0.566 61.748 62.300 0.022 0.000 0.861 151 V CB 1.134 32.934 31.823 -0.037 0.000 0.985 151 V HN 0.824 nan 8.190 nan 0.000 0.436 152 V N 0.742 120.676 119.914 0.034 0.000 3.141 152 V HA 0.697 4.676 4.120 -0.234 0.000 0.312 152 V C -0.478 175.619 176.094 0.006 0.000 1.157 152 V CA -0.954 61.365 62.300 0.031 0.000 1.041 152 V CB 2.238 34.086 31.823 0.042 0.000 1.071 152 V HN 0.675 nan 8.190 nan 0.000 0.441 153 D N 0.948 121.345 120.400 -0.006 0.000 2.362 153 D HA 0.129 4.629 4.640 -0.234 0.000 0.242 153 D C 0.879 177.185 176.300 0.009 0.000 1.132 153 D CA 0.325 54.323 54.000 -0.004 0.000 0.907 153 D CB 1.925 42.712 40.800 -0.022 0.000 1.195 153 D HN 0.919 nan 8.370 nan 0.000 0.429 154 E N 1.248 121.466 120.200 0.029 0.000 2.077 154 E HA -0.230 3.979 4.350 -0.234 0.000 0.193 154 E C 1.170 177.778 176.600 0.015 0.000 0.989 154 E CA 1.017 57.438 56.400 0.034 0.000 0.800 154 E CB 0.105 29.851 29.700 0.075 0.000 0.746 154 E HN 0.405 nan 8.360 nan 0.000 0.452 155 N N 0.190 118.890 118.700 0.000 0.000 2.571 155 N HA -0.061 4.539 4.740 -0.234 0.000 0.189 155 N C 0.372 175.876 175.510 -0.010 0.000 1.154 155 N CA 0.923 53.967 53.050 -0.011 0.000 0.907 155 N CB 0.245 38.714 38.487 -0.029 0.000 0.977 155 N HN 0.100 nan 8.380 nan 0.000 0.449 156 A N -0.473 122.343 122.820 -0.007 0.000 2.713 156 A HA 0.560 4.739 4.320 -0.234 0.000 0.296 156 A C -0.377 177.209 177.584 0.003 0.000 1.255 156 A CA -0.508 51.526 52.037 -0.005 0.000 0.955 156 A CB 0.188 19.183 19.000 -0.009 0.000 1.149 156 A HN 0.135 nan 8.150 nan 0.000 0.538 157 V N -0.490 119.426 119.914 0.004 0.000 2.924 157 V HA 0.717 4.697 4.120 -0.234 0.000 0.300 157 V C -1.325 174.770 176.094 0.002 0.000 1.227 157 V CA 0.016 62.317 62.300 0.003 0.000 0.954 157 V CB 1.928 33.752 31.823 0.003 0.000 1.055 157 V HN 0.877 nan 8.190 nan 0.000 0.429 158 A N 5.705 128.523 122.820 -0.002 0.000 2.355 158 A HA 0.749 4.929 4.320 -0.234 0.000 0.317 158 A C -0.615 176.965 177.584 -0.008 0.000 1.094 158 A CA -0.722 51.313 52.037 -0.003 0.000 0.764 158 A CB 1.613 20.611 19.000 -0.003 0.000 1.230 158 A HN 0.769 nan 8.150 nan 0.000 0.448 159 K N 3.216 123.612 120.400 -0.005 0.000 2.339 159 K HA 0.411 4.591 4.320 -0.234 0.000 0.286 159 K C -0.485 176.109 176.600 -0.011 0.000 1.050 159 K CA 0.023 56.306 56.287 -0.008 0.000 0.956 159 K CB 0.112 32.610 32.500 -0.004 0.000 0.990 159 K HN 0.732 nan 8.250 nan 0.000 0.475 160 I N -0.431 120.129 120.570 -0.017 0.000 3.023 160 I HA 0.341 4.371 4.170 -0.234 0.000 0.312 160 I C 0.009 176.116 176.117 -0.017 0.000 1.056 160 I CA -1.113 60.175 61.300 -0.019 0.000 1.033 160 I CB 1.249 39.230 38.000 -0.032 0.000 1.233 160 I HN 0.427 nan 8.210 nan 0.000 0.462 161 D N 2.172 122.564 120.400 -0.014 0.000 2.581 161 D HA -0.001 4.499 4.640 -0.234 0.000 0.238 161 D C 1.082 177.375 176.300 -0.012 0.000 1.145 161 D CA 0.698 54.693 54.000 -0.009 0.000 0.866 161 D CB 1.590 42.389 40.800 -0.002 0.000 1.151 161 D HN 0.739 nan 8.370 nan 0.000 0.500 162 A N 3.909 126.722 122.820 -0.010 0.000 2.125 162 A HA 0.010 4.190 4.320 -0.234 0.000 0.219 162 A C 1.726 179.304 177.584 -0.010 0.000 1.156 162 A CA 1.441 53.471 52.037 -0.011 0.000 0.671 162 A CB -0.035 18.959 19.000 -0.009 0.000 0.794 162 A HN 0.593 nan 8.150 nan 0.000 0.459 163 A N -0.258 122.558 122.820 -0.006 0.000 2.462 163 A HA 0.493 4.672 4.320 -0.234 0.000 0.261 163 A C 0.661 178.248 177.584 0.005 0.000 1.323 163 A CA -0.090 51.946 52.037 -0.002 0.000 0.913 163 A CB -0.324 18.675 19.000 -0.002 0.000 1.028 163 A HN 0.230 nan 8.150 nan 0.000 0.511 164 S N 2.448 118.146 115.700 -0.004 0.000 2.565 164 S HA 0.402 4.731 4.470 -0.234 0.000 0.274 164 S C -2.492 172.094 174.600 -0.024 0.000 1.309 164 S CA -0.762 57.432 58.200 -0.011 0.000 1.043 164 S CB 0.740 63.911 63.200 -0.048 0.000 0.939 164 S HN 0.385 nan 8.310 nan 0.000 0.504 165 P HA 0.212 nan 4.420 nan 0.000 0.266 165 P C 0.464 177.708 177.300 -0.093 0.000 1.586 165 P CA -0.233 62.850 63.100 -0.029 0.000 1.088 165 P CB 0.123 31.841 31.700 0.030 0.000 1.584 166 L N 2.071 123.252 121.223 -0.070 0.000 2.263 166 L HA -0.203 3.996 4.340 -0.234 0.000 0.216 166 L C 2.470 179.297 176.870 -0.072 0.000 1.111 166 L CA 1.485 56.278 54.840 -0.078 0.000 0.773 166 L CB -0.667 41.361 42.059 -0.051 0.000 0.906 166 L HN 0.354 nan 8.230 nan 0.000 0.439 167 E N 0.666 120.834 120.200 -0.053 0.000 2.358 167 E HA -0.183 4.026 4.350 -0.234 0.000 0.195 167 E C 1.558 178.119 176.600 -0.065 0.000 1.010 167 E CA 0.985 57.363 56.400 -0.037 0.000 0.856 167 E CB 0.167 29.858 29.700 -0.015 0.000 0.795 167 E HN 0.456 nan 8.360 nan 0.000 0.504 168 K N 0.527 120.852 120.400 -0.124 0.000 2.225 168 K HA 0.050 4.229 4.320 -0.234 0.000 0.204 168 K C 2.208 178.610 176.600 -0.329 0.000 1.047 168 K CA 0.904 57.074 56.287 -0.195 0.000 0.970 168 K CB 0.120 32.499 32.500 -0.203 0.000 0.939 168 K HN 0.069 nan 8.250 nan 0.000 0.472 169 V N 0.723 120.369 119.914 -0.447 0.000 3.026 169 V HA -0.245 3.735 4.120 -0.234 0.000 0.265 169 V C 2.219 178.185 176.094 -0.213 0.000 1.121 169 V CA 1.520 63.559 62.300 -0.434 0.000 1.142 169 V CB -1.792 29.786 31.823 -0.408 0.000 0.730 169 V HN 0.480 nan 8.190 nan 0.000 0.503 170 C N -0.034 119.179 119.300 -0.145 0.000 2.411 170 C HA -0.068 4.251 4.460 -0.234 0.000 0.279 170 C C 2.471 177.424 174.990 -0.061 0.000 1.288 170 C CA 0.683 59.652 59.018 -0.082 0.000 1.764 170 C CB -1.934 25.776 27.740 -0.049 0.000 1.974 170 C HN 0.569 nan 8.230 nan 0.000 0.498 171 L N 0.770 121.957 121.223 -0.061 0.000 2.261 171 L HA -0.087 4.112 4.340 -0.234 0.000 0.216 171 L C 2.676 179.577 176.870 0.052 0.000 1.114 171 L CA 1.389 56.228 54.840 -0.002 0.000 0.777 171 L CB -0.589 41.477 42.059 0.012 0.000 0.910 171 L HN 0.367 nan 8.230 nan 0.000 0.440 172 I N -0.085 120.493 120.570 0.012 0.000 2.830 172 I HA -0.122 3.908 4.170 -0.234 0.000 0.263 172 I C 2.353 178.491 176.117 0.036 0.000 1.230 172 I CA 0.905 62.244 61.300 0.064 0.000 1.480 172 I CB -0.562 37.445 38.000 0.012 0.000 1.095 172 I HN 0.247 nan 8.210 nan 0.000 0.455 173 G N -0.709 108.097 108.800 0.010 0.000 2.679 173 G HA2 -0.118 3.702 3.960 -0.234 0.000 0.212 173 G HA3 -0.118 3.702 3.960 -0.234 0.000 0.212 173 G C 1.056 175.987 174.900 0.051 0.000 1.137 173 G CA 0.832 45.941 45.100 0.015 0.000 0.787 173 G HN 0.513 nan 8.290 nan 0.000 0.534 174 C N -2.822 116.517 119.300 0.065 0.000 3.322 174 C HA 0.407 4.726 4.460 -0.234 0.000 0.233 174 C C 2.817 177.871 174.990 0.106 0.000 2.488 174 C CA 1.560 60.642 59.018 0.106 0.000 1.184 174 C CB -0.573 27.246 27.740 0.131 0.000 1.410 174 C HN 0.405 nan 8.230 nan 0.000 0.670 175 G N 1.026 109.880 108.800 0.091 0.000 2.719 175 G HA2 -0.322 3.497 3.960 -0.234 0.000 0.219 175 G HA3 -0.322 3.497 3.960 -0.234 0.000 0.219 175 G C 1.340 176.309 174.900 0.114 0.000 1.234 175 G CA 1.838 46.997 45.100 0.100 0.000 0.788 175 G HN 0.736 nan 8.290 nan 0.000 0.619 176 F N 1.751 121.701 119.950 0.001 0.000 2.075 176 F HA -0.091 4.295 4.527 -0.235 0.000 0.297 176 F C 3.085 178.888 175.800 0.005 0.000 1.113 176 F CA 2.144 60.126 58.000 -0.030 0.000 1.218 176 F CB -0.326 38.608 39.000 -0.111 0.000 0.984 176 F HN 0.179 nan 8.300 nan 0.000 0.472 177 S N -0.150 115.533 115.700 -0.029 0.000 2.365 177 S HA -0.244 4.085 4.470 -0.234 0.000 0.225 177 S C 1.927 176.591 174.600 0.106 0.000 1.039 177 S CA 1.971 60.160 58.200 -0.019 0.000 1.033 177 S CB -0.871 62.355 63.200 0.043 0.000 0.887 177 S HN 0.514 nan 8.310 nan 0.000 0.447 178 T N 1.399 115.998 114.554 0.076 0.000 2.684 178 T HA -0.065 4.144 4.350 -0.234 0.000 0.267 178 T C 2.047 176.740 174.700 -0.011 0.000 1.036 178 T CA 1.440 63.581 62.100 0.068 0.000 1.148 178 T CB -0.894 68.022 68.868 0.080 0.000 0.863 178 T HN 0.560 nan 8.240 nan 0.000 0.436 179 G N -0.456 108.303 108.800 -0.069 0.000 2.404 179 G HA2 -0.203 3.617 3.960 -0.234 0.000 0.215 179 G HA3 -0.203 3.617 3.960 -0.234 0.000 0.215 179 G C 1.401 176.163 174.900 -0.231 0.000 1.174 179 G CA 0.608 45.630 45.100 -0.129 0.000 0.780 179 G HN 0.532 nan 8.290 nan 0.000 0.537 180 Y N 1.763 121.764 120.300 -0.498 0.000 2.181 180 Y HA -0.014 4.394 4.550 -0.237 0.000 0.288 180 Y C 2.802 178.527 175.900 -0.291 0.000 1.146 180 Y CA 1.748 59.524 58.100 -0.540 0.000 1.164 180 Y CB -0.311 37.474 38.460 -1.125 0.000 0.982 180 Y HN 0.146 nan 8.280 nan 0.000 0.515 181 G N -1.370 107.407 108.800 -0.038 0.000 2.408 181 G HA2 -0.219 3.601 3.960 -0.234 0.000 0.217 181 G HA3 -0.219 3.601 3.960 -0.234 0.000 0.217 181 G C 1.838 176.568 174.900 -0.282 0.000 1.150 181 G CA 0.893 45.847 45.100 -0.242 0.000 0.776 181 G HN 0.412 nan 8.290 nan 0.000 0.542 182 S N 0.872 116.466 115.700 -0.176 0.000 2.387 182 S HA -0.123 4.207 4.470 -0.234 0.000 0.230 182 S C 2.688 177.270 174.600 -0.030 0.000 1.035 182 S CA 1.443 59.604 58.200 -0.064 0.000 1.014 182 S CB -0.280 62.922 63.200 0.003 0.000 0.836 182 S HN 0.608 nan 8.310 nan 0.000 0.466 183 A N 0.493 123.138 122.820 -0.292 0.000 1.855 183 A HA 0.081 4.260 4.320 -0.234 0.000 0.213 183 A C 2.326 179.725 177.584 -0.308 0.000 1.195 183 A CA 1.147 52.970 52.037 -0.356 0.000 0.610 183 A CB -0.679 17.949 19.000 -0.620 0.000 0.837 183 A HN 0.336 nan 8.150 nan 0.000 0.444 184 V N 0.715 120.382 119.914 -0.412 0.000 2.346 184 V HA -0.150 3.830 4.120 -0.234 0.000 0.244 184 V C 2.213 178.160 176.094 -0.244 0.000 1.037 184 V CA 2.059 64.152 62.300 -0.346 0.000 1.029 184 V CB -0.856 30.714 31.823 -0.422 0.000 0.663 184 V HN 0.507 nan 8.190 nan 0.000 0.454 185 N N -0.058 118.469 118.700 -0.288 0.000 2.197 185 N HA -0.030 4.569 4.740 -0.234 0.000 0.184 185 N C 1.693 177.101 175.510 -0.170 0.000 1.030 185 N CA 1.241 54.133 53.050 -0.263 0.000 0.851 185 N CB -0.420 37.792 38.487 -0.458 0.000 1.003 185 N HN 0.281 nan 8.380 nan 0.000 0.430 186 V N 1.477 121.304 119.914 -0.145 0.000 2.231 186 V HA -0.065 3.914 4.120 -0.234 0.000 0.240 186 V C 2.387 178.477 176.094 -0.008 0.000 1.039 186 V CA 1.920 64.183 62.300 -0.061 0.000 0.998 186 V CB -1.199 30.609 31.823 -0.025 0.000 0.639 186 V HN 0.272 nan 8.190 nan 0.000 0.451 187 A N -1.057 121.784 122.820 0.034 0.000 1.933 187 A HA -0.187 3.992 4.320 -0.234 0.000 0.218 187 A C 1.490 179.042 177.584 -0.054 0.000 1.175 187 A CA 1.641 53.705 52.037 0.046 0.000 0.628 187 A CB -0.433 18.623 19.000 0.093 0.000 0.814 187 A HN 0.593 nan 8.150 nan 0.000 0.444 188 K N -1.460 118.847 120.400 -0.155 0.000 3.239 188 K HA -0.096 4.083 4.320 -0.234 0.000 0.270 188 K C -0.536 175.866 176.600 -0.329 0.000 1.083 188 K CA 0.535 56.729 56.287 -0.156 0.000 0.782 188 K CB -2.283 30.202 32.500 -0.025 0.000 1.290 188 K HN 0.245 nan 8.250 nan 0.000 0.474 189 V N 1.947 121.493 119.914 -0.614 0.000 2.557 189 V HA -0.025 3.954 4.120 -0.234 0.000 0.301 189 V C 1.181 177.087 176.094 -0.314 0.000 1.026 189 V CA 0.888 62.642 62.300 -0.910 0.000 1.137 189 V CB 0.622 32.074 31.823 -0.617 0.000 0.917 189 V HN 0.541 nan 8.190 nan 0.000 0.484 190 T N 4.722 119.244 114.554 -0.053 0.000 2.882 190 T HA 0.478 4.687 4.350 -0.234 0.000 0.287 190 T C -2.621 172.124 174.700 0.075 0.000 0.992 190 T CA -2.291 59.862 62.100 0.087 0.000 1.076 190 T CB 1.464 70.453 68.868 0.201 0.000 0.961 190 T HN 0.429 nan 8.240 nan 0.000 0.490 191 P HA 0.282 nan 4.420 nan 0.000 0.264 191 P C 1.126 178.458 177.300 0.053 0.000 1.193 191 P CA 1.002 64.124 63.100 0.037 0.000 0.763 191 P CB 0.222 31.939 31.700 0.028 0.000 0.810 192 G N 1.669 110.498 108.800 0.049 0.000 2.159 192 G HA2 -0.226 3.594 3.960 -0.234 0.000 0.256 192 G HA3 -0.226 3.594 3.960 -0.234 0.000 0.256 192 G C 0.374 175.313 174.900 0.065 0.000 0.977 192 G CA 0.304 45.433 45.100 0.048 0.000 0.652 192 G HN 0.755 nan 8.290 nan 0.000 0.531 193 S N -0.859 114.905 115.700 0.107 0.000 2.707 193 S HA 0.783 5.113 4.470 -0.234 0.000 0.276 193 S C -0.012 174.671 174.600 0.139 0.000 1.179 193 S CA 0.249 58.539 58.200 0.150 0.000 0.992 193 S CB 2.064 65.457 63.200 0.322 0.000 1.030 193 S HN 0.531 nan 8.310 nan 0.000 0.554 194 T N 1.003 115.642 114.554 0.141 0.000 2.779 194 T HA 0.583 4.792 4.350 -0.234 0.000 0.280 194 T C -0.577 174.236 174.700 0.187 0.000 0.987 194 T CA -0.441 61.730 62.100 0.118 0.000 0.966 194 T CB 0.197 69.102 68.868 0.061 0.000 0.933 194 T HN 0.778 nan 8.240 nan 0.000 0.442 195 C N 2.395 121.807 119.300 0.187 0.000 2.562 195 C HA 0.976 5.296 4.460 -0.234 0.000 0.332 195 C C 0.220 175.320 174.990 0.184 0.000 1.201 195 C CA -0.848 58.331 59.018 0.268 0.000 1.803 195 C CB 1.043 28.977 27.740 0.323 0.000 2.328 195 C HN 1.006 nan 8.230 nan 0.000 0.500 196 A N 1.235 124.199 122.820 0.241 0.000 2.359 196 A HA 0.757 4.936 4.320 -0.234 0.000 0.303 196 A C -1.311 176.436 177.584 0.271 0.000 1.066 196 A CA -0.256 51.863 52.037 0.136 0.000 0.730 196 A CB 0.931 19.990 19.000 0.098 0.000 1.211 196 A HN 0.724 nan 8.150 nan 0.000 0.439 197 V N 3.107 123.091 119.914 0.117 0.000 2.376 197 V HA 0.389 4.368 4.120 -0.234 0.000 0.287 197 V C -1.000 175.137 176.094 0.072 0.000 1.015 197 V CA -0.232 62.189 62.300 0.203 0.000 0.834 197 V CB 0.819 32.702 31.823 0.101 0.000 1.001 197 V HN 0.742 nan 8.190 nan 0.000 0.428 198 F N 3.043 123.078 119.950 0.143 0.000 2.411 198 F HA 0.689 5.075 4.527 -0.234 0.000 0.355 198 F C 0.963 176.836 175.800 0.122 0.000 1.117 198 F CA 0.313 58.384 58.000 0.118 0.000 1.139 198 F CB 1.570 40.635 39.000 0.108 0.000 1.120 198 F HN 0.744 nan 8.300 nan 0.000 0.493 199 G N 4.166 113.117 108.800 0.251 0.000 3.338 199 G HA2 -0.134 3.686 3.960 -0.234 0.000 0.686 199 G HA3 -0.134 3.686 3.960 -0.234 0.000 0.686 199 G C -0.989 174.004 174.900 0.154 0.000 1.053 199 G CA -1.094 44.127 45.100 0.202 0.000 0.852 199 G HN 0.711 nan 8.290 nan 0.000 0.545 200 L N 2.922 124.230 121.223 0.143 0.000 3.096 200 L HA 0.475 4.674 4.340 -0.234 0.000 0.272 200 L C 1.498 178.431 176.870 0.105 0.000 1.311 200 L CA 0.026 54.940 54.840 0.125 0.000 0.943 200 L CB 0.237 42.388 42.059 0.154 0.000 1.348 200 L HN 0.787 nan 8.230 nan 0.000 0.562 201 G N -0.529 108.330 108.800 0.098 0.000 2.531 201 G HA2 0.353 4.173 3.960 -0.234 0.000 0.253 201 G HA3 0.353 4.173 3.960 -0.234 0.000 0.253 201 G C 1.017 175.963 174.900 0.078 0.000 1.439 201 G CA 0.279 45.427 45.100 0.080 0.000 1.056 201 G HN 0.260 nan 8.290 nan 0.000 0.555 202 G N -1.290 107.551 108.800 0.069 0.000 2.418 202 G HA2 -0.105 3.714 3.960 -0.234 0.000 0.217 202 G HA3 -0.105 3.714 3.960 -0.234 0.000 0.217 202 G C 1.629 176.580 174.900 0.086 0.000 1.158 202 G CA 1.486 46.634 45.100 0.079 0.000 0.771 202 G HN 0.402 nan 8.290 nan 0.000 0.545 203 V N 1.472 121.432 119.914 0.077 0.000 2.323 203 V HA -0.009 3.970 4.120 -0.234 0.000 0.244 203 V C 3.147 179.266 176.094 0.041 0.000 1.041 203 V CA 1.884 64.222 62.300 0.063 0.000 1.025 203 V CB -1.157 30.713 31.823 0.078 0.000 0.656 203 V HN 0.409 nan 8.190 nan 0.000 0.451 204 G N -0.083 108.755 108.800 0.064 0.000 2.440 204 G HA2 -0.211 3.609 3.960 -0.234 0.000 0.218 204 G HA3 -0.211 3.609 3.960 -0.234 0.000 0.218 204 G C 1.611 176.527 174.900 0.028 0.000 1.154 204 G CA 0.899 46.032 45.100 0.056 0.000 0.767 204 G HN 0.458 nan 8.290 nan 0.000 0.552 205 L N 0.807 122.063 121.223 0.055 0.000 2.201 205 L HA -0.039 4.160 4.340 -0.234 0.000 0.212 205 L C 3.024 179.930 176.870 0.060 0.000 1.105 205 L CA 0.928 55.806 54.840 0.062 0.000 0.775 205 L CB -0.122 41.991 42.059 0.089 0.000 0.913 205 L HN 0.173 nan 8.230 nan 0.000 0.440 206 S N -0.234 115.499 115.700 0.056 0.000 2.428 206 S HA -0.035 4.295 4.470 -0.234 0.000 0.230 206 S C 2.158 176.709 174.600 -0.081 0.000 1.014 206 S CA 0.864 59.092 58.200 0.047 0.000 0.957 206 S CB -0.036 63.164 63.200 0.001 0.000 0.784 206 S HN 0.479 nan 8.310 nan 0.000 0.499 207 A N 1.691 124.423 122.820 -0.147 0.000 1.898 207 A HA 0.047 4.226 4.320 -0.234 0.000 0.216 207 A C 2.004 179.400 177.584 -0.313 0.000 1.181 207 A CA 0.896 52.735 52.037 -0.330 0.000 0.620 207 A CB -0.597 18.170 19.000 -0.389 0.000 0.819 207 A HN 0.465 nan 8.150 nan 0.000 0.442 208 I N -0.598 119.878 120.570 -0.156 0.000 2.286 208 I HA -0.305 3.724 4.170 -0.234 0.000 0.248 208 I C 2.706 178.792 176.117 -0.053 0.000 1.115 208 I CA 1.360 62.603 61.300 -0.094 0.000 1.392 208 I CB -0.330 37.657 38.000 -0.022 0.000 1.065 208 I HN 0.376 nan 8.210 nan 0.000 0.418 209 M N 0.156 119.765 119.600 0.015 0.000 2.080 209 M HA -0.166 4.173 4.480 -0.234 0.000 0.260 209 M C 2.422 178.762 176.300 0.066 0.000 1.068 209 M CA 2.211 57.587 55.300 0.127 0.000 1.109 209 M CB -1.050 31.726 32.600 0.294 0.000 1.342 209 M HN 0.359 nan 8.290 nan 0.000 0.405 210 G N -0.587 108.132 108.800 -0.135 0.000 2.422 210 G HA2 -0.205 3.614 3.960 -0.234 0.000 0.218 210 G HA3 -0.205 3.614 3.960 -0.234 0.000 0.218 210 G C 1.506 176.180 174.900 -0.378 0.000 1.146 210 G CA 1.006 45.772 45.100 -0.557 0.000 0.769 210 G HN 0.470 nan 8.290 nan 0.000 0.547 211 C N -0.183 118.949 119.300 -0.280 0.000 2.440 211 C HA 0.113 4.433 4.460 -0.234 0.000 0.278 211 C C 2.701 177.634 174.990 -0.095 0.000 1.295 211 C CA 1.043 59.945 59.018 -0.194 0.000 1.738 211 C CB -0.477 27.174 27.740 -0.150 0.000 1.987 211 C HN 0.556 nan 8.230 nan 0.000 0.492 212 K N 1.313 121.682 120.400 -0.051 0.000 2.025 212 K HA -0.098 4.082 4.320 -0.234 0.000 0.207 212 K C 2.101 178.708 176.600 0.013 0.000 1.049 212 K CA 1.555 57.842 56.287 0.000 0.000 0.933 212 K CB -0.313 32.207 32.500 0.033 0.000 0.714 212 K HN 0.375 nan 8.250 nan 0.000 0.438 213 A N 0.763 123.599 122.820 0.027 0.000 2.070 213 A HA -0.056 4.123 4.320 -0.234 0.000 0.220 213 A C 2.099 179.684 177.584 0.001 0.000 1.159 213 A CA 1.679 53.754 52.037 0.063 0.000 0.656 213 A CB -0.507 18.599 19.000 0.175 0.000 0.800 213 A HN 0.475 nan 8.150 nan 0.000 0.453 214 A N -1.910 120.868 122.820 -0.070 0.000 2.208 214 A HA 0.411 4.590 4.320 -0.234 0.000 0.209 214 A C 1.755 179.317 177.584 -0.037 0.000 1.161 214 A CA 1.199 53.186 52.037 -0.084 0.000 0.782 214 A CB -0.730 18.171 19.000 -0.164 0.000 0.816 214 A HN 1.849 nan 8.150 nan 0.000 0.477 215 G N -1.753 107.039 108.800 -0.014 0.000 2.132 215 G HA2 0.127 3.946 3.960 -0.234 0.000 0.234 215 G HA3 0.127 3.946 3.960 -0.234 0.000 0.234 215 G C 0.383 175.292 174.900 0.015 0.000 0.989 215 G CA 0.202 45.306 45.100 0.007 0.000 0.676 215 G HN 1.569 nan 8.290 nan 0.000 0.522 216 A N -0.108 122.718 122.820 0.010 0.000 2.540 216 A HA 0.726 4.905 4.320 -0.234 0.000 0.239 216 A C 1.722 179.329 177.584 0.037 0.000 1.061 216 A CA 1.113 53.172 52.037 0.037 0.000 0.758 216 A CB 0.366 19.389 19.000 0.039 0.000 0.991 216 A HN 1.828 nan 8.150 nan 0.000 0.502 217 A N 3.502 126.350 122.820 0.046 0.000 1.854 217 A HA 0.060 4.240 4.320 -0.234 0.000 0.214 217 A C 1.324 178.926 177.584 0.030 0.000 1.192 217 A CA 1.072 53.130 52.037 0.034 0.000 0.611 217 A CB -0.071 18.949 19.000 0.033 0.000 0.832 217 A HN 0.811 nan 8.150 nan 0.000 0.442 218 R N -1.176 119.346 120.500 0.038 0.000 2.637 218 R HA 0.713 4.912 4.340 -0.234 0.000 0.291 218 R C -1.589 174.733 176.300 0.037 0.000 0.963 218 R CA -0.338 55.779 56.100 0.028 0.000 0.901 218 R CB 1.746 32.060 30.300 0.023 0.000 1.160 218 R HN 0.281 nan 8.270 nan 0.000 0.457 219 I N 4.287 124.867 120.570 0.018 0.000 2.517 219 I HA 0.311 4.340 4.170 -0.234 0.000 0.280 219 I C -0.587 175.519 176.117 -0.017 0.000 1.061 219 I CA -0.416 60.894 61.300 0.017 0.000 1.091 219 I CB 1.617 39.621 38.000 0.006 0.000 1.205 219 I HN 0.433 nan 8.210 nan 0.000 0.459 220 I N 5.458 126.012 120.570 -0.026 0.000 2.297 220 I HA 0.469 4.499 4.170 -0.234 0.000 0.291 220 I C 0.733 176.775 176.117 -0.126 0.000 1.033 220 I CA -0.273 60.974 61.300 -0.088 0.000 1.253 220 I CB 1.284 39.223 38.000 -0.102 0.000 1.396 220 I HN 0.568 nan 8.210 nan 0.000 0.476 221 A N 6.865 129.593 122.820 -0.153 0.000 2.327 221 A HA 0.726 4.905 4.320 -0.234 0.000 0.283 221 A C -0.350 177.092 177.584 -0.237 0.000 1.127 221 A CA -0.349 51.597 52.037 -0.152 0.000 0.810 221 A CB 0.829 19.762 19.000 -0.111 0.000 1.066 221 A HN 0.496 nan 8.150 nan 0.000 0.492 222 V N 2.917 122.707 119.914 -0.208 0.000 2.638 222 V HA 0.628 4.607 4.120 -0.234 0.000 0.306 222 V C -0.812 175.306 176.094 0.040 0.000 1.052 222 V CA -0.547 61.628 62.300 -0.208 0.000 0.885 222 V CB 1.860 33.325 31.823 -0.596 0.000 0.999 222 V HN 1.020 nan 8.190 nan 0.000 0.424 223 D N 2.093 122.625 120.400 0.220 0.000 2.706 223 D HA 0.314 4.813 4.640 -0.234 0.000 0.227 223 D C 0.355 176.827 176.300 0.286 0.000 1.233 223 D CA -0.449 53.721 54.000 0.284 0.000 0.768 223 D CB 2.305 43.308 40.800 0.338 0.000 1.490 223 D HN 0.503 nan 8.370 nan 0.000 0.458 224 I N -0.585 120.091 120.570 0.177 0.000 3.564 224 I HA 0.229 4.258 4.170 -0.234 0.000 0.294 224 I C 0.473 176.607 176.117 0.029 0.000 1.289 224 I CA 0.061 61.434 61.300 0.123 0.000 1.325 224 I CB -0.127 37.937 38.000 0.105 0.000 1.039 224 I HN -0.051 nan 8.210 nan 0.000 0.474 225 N N 2.630 121.317 118.700 -0.022 0.000 2.511 225 N HA 0.145 4.744 4.740 -0.234 0.000 0.249 225 N C 0.882 176.103 175.510 -0.482 0.000 0.971 225 N CA -0.563 52.398 53.050 -0.148 0.000 0.938 225 N CB 1.162 39.610 38.487 -0.064 0.000 1.131 225 N HN 0.318 nan 8.380 nan 0.000 0.505 226 K N 1.546 121.539 120.400 -0.678 0.000 2.283 226 K HA -0.050 4.130 4.320 -0.234 0.000 0.202 226 K C -0.004 176.101 176.600 -0.825 0.000 1.048 226 K CA 0.967 56.447 56.287 -1.344 0.000 0.948 226 K CB 0.225 32.323 32.500 -0.671 0.000 0.742 226 K HN 0.266 nan 8.250 nan 0.000 0.458 227 D N 1.353 121.521 120.400 -0.386 0.000 2.309 227 D HA -0.081 4.418 4.640 -0.234 0.000 0.212 227 D C 1.308 177.546 176.300 -0.103 0.000 0.968 227 D CA 0.805 54.700 54.000 -0.175 0.000 0.882 227 D CB 0.143 40.888 40.800 -0.092 0.000 0.918 227 D HN 0.201 nan 8.370 nan 0.000 0.503 228 K N -0.023 120.296 120.400 -0.135 0.000 2.361 228 K HA 0.033 4.213 4.320 -0.234 0.000 0.196 228 K C 1.660 178.396 176.600 0.226 0.000 1.039 228 K CA -0.017 56.300 56.287 0.050 0.000 1.001 228 K CB -0.191 32.364 32.500 0.093 0.000 0.795 228 K HN 0.153 nan 8.250 nan 0.000 0.495 229 F N 1.591 121.561 119.950 0.032 0.000 2.161 229 F HA -0.126 4.260 4.527 -0.235 0.000 0.300 229 F C 2.388 178.204 175.800 0.027 0.000 1.089 229 F CA 0.547 58.564 58.000 0.028 0.000 1.282 229 F CB -1.436 37.580 39.000 0.026 0.000 1.010 229 F HN -0.015 nan 8.300 nan 0.000 0.485 230 A N -0.086 122.860 122.820 0.209 0.000 1.858 230 A HA -0.219 3.960 4.320 -0.234 0.000 0.216 230 A C 2.268 179.914 177.584 0.103 0.000 1.190 230 A CA 1.860 53.972 52.037 0.126 0.000 0.617 230 A CB -0.644 18.406 19.000 0.084 0.000 0.827 230 A HN 0.155 nan 8.150 nan 0.000 0.443 231 K N -0.018 120.443 120.400 0.103 0.000 2.057 231 K HA 0.040 4.219 4.320 -0.234 0.000 0.207 231 K C 2.118 178.773 176.600 0.092 0.000 1.049 231 K CA 1.386 57.727 56.287 0.089 0.000 0.931 231 K CB -0.696 31.857 32.500 0.087 0.000 0.714 231 K HN 0.405 nan 8.250 nan 0.000 0.440 232 A N 0.866 123.754 122.820 0.114 0.000 1.865 232 A HA -0.252 3.928 4.320 -0.234 0.000 0.217 232 A C 1.979 179.598 177.584 0.057 0.000 1.191 232 A CA 2.151 54.241 52.037 0.089 0.000 0.623 232 A CB -0.495 18.567 19.000 0.104 0.000 0.826 232 A HN 0.311 nan 8.150 nan 0.000 0.444 233 K N -0.599 119.836 120.400 0.059 0.000 2.097 233 K HA -0.168 4.011 4.320 -0.234 0.000 0.206 233 K C 2.129 178.754 176.600 0.042 0.000 1.049 233 K CA 1.470 57.780 56.287 0.038 0.000 0.933 233 K CB -0.135 32.390 32.500 0.042 0.000 0.717 233 K HN 0.705 nan 8.250 nan 0.000 0.442 234 E N 0.939 121.171 120.200 0.053 0.000 2.110 234 E HA -0.168 4.042 4.350 -0.234 0.000 0.193 234 E C 1.463 178.096 176.600 0.055 0.000 0.988 234 E CA 0.883 57.313 56.400 0.051 0.000 0.804 234 E CB 0.106 29.838 29.700 0.054 0.000 0.745 234 E HN 0.271 nan 8.360 nan 0.000 0.458 235 L N -1.184 120.076 121.223 0.062 0.000 2.591 235 L HA 0.222 4.422 4.340 -0.234 0.000 0.228 235 L C 1.486 178.391 176.870 0.059 0.000 1.133 235 L CA 0.560 55.443 54.840 0.071 0.000 0.880 235 L CB 0.528 42.638 42.059 0.085 0.000 1.033 235 L HN 0.415 nan 8.230 nan 0.000 0.450 236 G N -0.626 108.199 108.800 0.042 0.000 2.485 236 G HA2 -0.141 3.678 3.960 -0.234 0.000 0.181 236 G HA3 -0.141 3.678 3.960 -0.234 0.000 0.181 236 G C 0.404 175.312 174.900 0.013 0.000 0.999 236 G CA -0.230 44.888 45.100 0.029 0.000 0.721 236 G HN 0.305 nan 8.290 nan 0.000 0.486 237 A N 1.483 124.307 122.820 0.007 0.000 2.545 237 A HA 0.522 4.701 4.320 -0.234 0.000 0.253 237 A C 1.716 179.289 177.584 -0.018 0.000 1.074 237 A CA 1.691 53.720 52.037 -0.014 0.000 0.760 237 A CB 0.119 19.101 19.000 -0.030 0.000 1.005 237 A HN 1.372 nan 8.150 nan 0.000 0.506 238 T N -0.209 114.333 114.554 -0.021 0.000 3.023 238 T HA 0.137 4.346 4.350 -0.234 0.000 0.266 238 T C 0.369 175.048 174.700 -0.034 0.000 1.093 238 T CA 1.022 63.111 62.100 -0.017 0.000 1.129 238 T CB -0.436 68.427 68.868 -0.008 0.000 0.899 238 T HN 0.890 nan 8.240 nan 0.000 0.491 239 E N -0.943 119.219 120.200 -0.064 0.000 2.388 239 E HA 0.485 4.694 4.350 -0.234 0.000 0.282 239 E C -1.928 174.559 176.600 -0.187 0.000 1.026 239 E CA -1.188 55.153 56.400 -0.099 0.000 0.820 239 E CB 0.802 30.457 29.700 -0.073 0.000 1.226 239 E HN 0.126 nan 8.360 nan 0.000 0.432 240 C N 2.329 121.449 119.300 -0.299 0.000 2.441 240 C HA 0.777 5.096 4.460 -0.234 0.000 0.318 240 C C -0.105 174.506 174.990 -0.631 0.000 1.222 240 C CA -0.534 58.111 59.018 -0.621 0.000 1.474 240 C CB -0.004 27.098 27.740 -1.063 0.000 2.125 240 C HN 0.703 nan 8.230 nan 0.000 0.479 241 I N 0.813 121.073 120.570 -0.518 0.000 2.730 241 I HA 0.640 4.669 4.170 -0.234 0.000 0.298 241 I C -1.055 175.086 176.117 0.041 0.000 1.089 241 I CA -0.409 60.799 61.300 -0.154 0.000 1.041 241 I CB 1.903 39.887 38.000 -0.026 0.000 1.235 241 I HN 0.476 nan 8.210 nan 0.000 0.423 242 N N 5.323 124.212 118.700 0.315 0.000 2.417 242 N HA 0.489 5.089 4.740 -0.234 0.000 0.274 242 N C -2.209 173.519 175.510 0.363 0.000 0.987 242 N CA -2.482 50.795 53.050 0.379 0.000 0.912 242 N CB 2.208 40.939 38.487 0.407 0.000 1.177 242 N HN 0.347 nan 8.380 nan 0.000 0.490 243 P HA -0.138 nan 4.420 nan 0.000 0.216 243 P C 0.769 178.235 177.300 0.276 0.000 1.150 243 P CA 1.418 64.672 63.100 0.256 0.000 0.843 243 P CB 0.346 32.154 31.700 0.180 0.000 0.787 244 Q N -1.003 118.916 119.800 0.199 0.000 2.368 244 Q HA -0.165 4.034 4.340 -0.234 0.000 0.210 244 Q C 0.929 176.990 176.000 0.102 0.000 0.982 244 Q CA 0.996 56.880 55.803 0.134 0.000 0.884 244 Q CB -0.382 28.414 28.738 0.096 0.000 0.933 244 Q HN 0.344 nan 8.270 nan 0.000 0.460 245 D N -1.233 119.229 120.400 0.104 0.000 2.348 245 D HA -0.009 4.490 4.640 -0.234 0.000 0.211 245 D C -0.462 175.675 176.300 -0.271 0.000 0.998 245 D CA 0.570 54.504 54.000 -0.109 0.000 0.873 245 D CB 0.285 40.943 40.800 -0.237 0.000 0.925 245 D HN 0.158 nan 8.370 nan 0.000 0.524 246 Y N 0.214 120.536 120.300 0.038 0.000 2.487 246 Y HA 0.330 4.740 4.550 -0.234 0.000 0.337 246 Y C 1.540 177.456 175.900 0.028 0.000 1.076 246 Y CA -0.868 57.249 58.100 0.029 0.000 1.115 246 Y CB 1.494 39.970 38.460 0.028 0.000 1.235 246 Y HN -0.415 nan 8.280 nan 0.000 0.468 247 K N 0.835 121.337 120.400 0.170 0.000 2.243 247 K HA 0.007 4.186 4.320 -0.234 0.000 0.201 247 K C 0.059 176.719 176.600 0.100 0.000 1.051 247 K CA 0.643 56.992 56.287 0.103 0.000 0.970 247 K CB 0.177 32.717 32.500 0.067 0.000 0.755 247 K HN 0.558 nan 8.250 nan 0.000 0.465 248 K N 1.495 121.968 120.400 0.121 0.000 2.095 248 K HA 0.333 4.513 4.320 -0.234 0.000 0.252 248 K C -2.849 173.786 176.600 0.058 0.000 0.977 248 K CA -2.238 54.092 56.287 0.071 0.000 0.900 248 K CB 0.501 33.031 32.500 0.050 0.000 1.060 248 K HN -0.334 nan 8.250 nan 0.000 0.449 249 P HA -0.036 nan 4.420 nan 0.000 0.265 249 P C 0.515 177.810 177.300 -0.008 0.000 1.193 249 P CA -0.211 62.901 63.100 0.020 0.000 0.765 249 P CB 0.339 32.043 31.700 0.006 0.000 0.823 250 I N 3.233 123.807 120.570 0.008 0.000 2.236 250 I HA -0.331 3.698 4.170 -0.234 0.000 0.249 250 I C 2.169 178.278 176.117 -0.013 0.000 1.102 250 I CA 1.736 63.016 61.300 -0.033 0.000 1.365 250 I CB -0.486 37.562 38.000 0.081 0.000 1.051 250 I HN 0.438 nan 8.210 nan 0.000 0.420 251 Q N -0.058 119.762 119.800 0.034 0.000 2.124 251 Q HA -0.242 3.957 4.340 -0.234 0.000 0.202 251 Q C 1.664 177.644 176.000 -0.033 0.000 0.977 251 Q CA 1.616 57.431 55.803 0.020 0.000 0.850 251 Q CB -0.844 27.885 28.738 -0.015 0.000 0.901 251 Q HN 0.528 nan 8.270 nan 0.000 0.429 252 E N 0.923 121.095 120.200 -0.046 0.000 2.106 252 E HA -0.050 4.159 4.350 -0.234 0.000 0.192 252 E C 2.419 178.975 176.600 -0.073 0.000 0.984 252 E CA 0.988 57.356 56.400 -0.053 0.000 0.806 252 E CB -0.274 29.403 29.700 -0.038 0.000 0.750 252 E HN 0.237 nan 8.360 nan 0.000 0.458 253 V N 1.652 121.493 119.914 -0.121 0.000 2.287 253 V HA -0.250 3.730 4.120 -0.234 0.000 0.248 253 V C 2.544 178.538 176.094 -0.166 0.000 1.053 253 V CA 1.470 63.646 62.300 -0.207 0.000 1.027 253 V CB -0.549 30.972 31.823 -0.503 0.000 0.646 253 V HN 0.177 nan 8.190 nan 0.000 0.447 254 L N -0.711 120.430 121.223 -0.138 0.000 2.056 254 L HA -0.188 4.011 4.340 -0.234 0.000 0.207 254 L C 2.562 179.400 176.870 -0.054 0.000 1.078 254 L CA 1.673 56.458 54.840 -0.092 0.000 0.749 254 L CB -0.557 41.470 42.059 -0.053 0.000 0.901 254 L HN 0.260 nan 8.230 nan 0.000 0.433 255 K N -0.001 120.369 120.400 -0.050 0.000 2.057 255 K HA -0.195 3.985 4.320 -0.234 0.000 0.207 255 K C 2.031 178.613 176.600 -0.031 0.000 1.049 255 K CA 1.450 57.711 56.287 -0.043 0.000 0.931 255 K CB -0.100 32.361 32.500 -0.065 0.000 0.714 255 K HN 0.294 nan 8.250 nan 0.000 0.440 256 E N 0.616 120.794 120.200 -0.036 0.000 2.118 256 E HA -0.190 4.019 4.350 -0.234 0.000 0.195 256 E C 1.860 178.452 176.600 -0.013 0.000 0.992 256 E CA 1.565 57.953 56.400 -0.021 0.000 0.804 256 E CB -0.055 29.634 29.700 -0.019 0.000 0.741 256 E HN 0.430 nan 8.360 nan 0.000 0.458 257 M N -1.106 118.480 119.600 -0.024 0.000 2.561 257 M HA 0.119 4.458 4.480 -0.234 0.000 0.238 257 M C 0.982 177.277 176.300 -0.009 0.000 1.131 257 M CA 0.867 56.158 55.300 -0.015 0.000 1.046 257 M CB 0.228 32.813 32.600 -0.025 0.000 1.532 257 M HN -0.128 nan 8.290 nan 0.000 0.497 258 T N -3.946 110.605 114.554 -0.005 0.000 3.339 258 T HA 0.204 4.413 4.350 -0.234 0.000 0.292 258 T C 0.051 174.768 174.700 0.029 0.000 1.012 258 T CA -0.258 61.848 62.100 0.009 0.000 0.937 258 T CB -0.179 68.695 68.868 0.011 0.000 1.164 258 T HN 0.393 nan 8.240 nan 0.000 0.509 259 D N 0.955 121.371 120.400 0.026 0.000 2.689 259 D HA -0.125 4.374 4.640 -0.234 0.000 0.237 259 D C 1.291 177.654 176.300 0.105 0.000 1.148 259 D CA 1.989 56.015 54.000 0.044 0.000 0.656 259 D CB -1.470 39.347 40.800 0.029 0.000 1.050 259 D HN 1.088 nan 8.370 nan 0.000 0.426 260 G N -1.742 107.096 108.800 0.064 0.000 2.238 260 G HA2 0.298 4.117 3.960 -0.234 0.000 0.217 260 G HA3 0.298 4.117 3.960 -0.234 0.000 0.217 260 G C 0.930 175.804 174.900 -0.044 0.000 0.996 260 G CA 0.556 45.667 45.100 0.019 0.000 0.632 260 G HN 1.725 nan 8.290 nan 0.000 0.503 261 G N -1.770 107.070 108.800 0.067 0.000 2.321 261 G HA2 0.545 4.365 3.960 -0.234 0.000 0.339 261 G HA3 0.545 4.365 3.960 -0.234 0.000 0.339 261 G C -0.100 174.834 174.900 0.057 0.000 1.518 261 G CA 0.316 45.433 45.100 0.028 0.000 0.994 261 G HN 1.849 nan 8.290 nan 0.000 0.668 262 V N -0.895 119.032 119.914 0.021 0.000 3.185 262 V HA 0.515 4.494 4.120 -0.234 0.000 0.305 262 V C 0.970 177.037 176.094 -0.046 0.000 1.090 262 V CA 0.742 63.051 62.300 0.015 0.000 1.107 262 V CB 1.390 33.243 31.823 0.049 0.000 1.061 262 V HN 0.678 nan 8.190 nan 0.000 0.480 263 D N 0.754 121.099 120.400 -0.091 0.000 2.162 263 D HA 0.107 4.606 4.640 -0.234 0.000 0.203 263 D C 0.042 175.959 176.300 -0.638 0.000 0.967 263 D CA 1.745 55.529 54.000 -0.361 0.000 0.840 263 D CB 0.066 40.651 40.800 -0.359 0.000 0.972 263 D HN 0.594 nan 8.370 nan 0.000 0.482 264 F N 0.309 120.232 119.950 -0.044 0.000 2.536 264 F HA 0.293 4.679 4.527 -0.235 0.000 0.322 264 F C -0.106 175.556 175.800 -0.230 0.000 1.144 264 F CA -0.843 57.054 58.000 -0.173 0.000 0.924 264 F CB 1.960 40.896 39.000 -0.107 0.000 1.181 264 F HN -0.412 nan 8.300 nan 0.000 0.438 265 S N 2.793 118.368 115.700 -0.209 0.000 2.537 265 S HA 0.793 5.122 4.470 -0.234 0.000 0.301 265 S C -1.218 173.136 174.600 -0.411 0.000 1.092 265 S CA -0.743 57.394 58.200 -0.104 0.000 1.048 265 S CB 1.382 64.580 63.200 -0.002 0.000 1.053 265 S HN 0.368 nan 8.310 nan 0.000 0.501 266 F N 0.830 120.923 119.950 0.239 0.000 2.561 266 F HA 0.410 4.795 4.527 -0.237 0.000 0.313 266 F C 0.183 176.131 175.800 0.247 0.000 1.126 266 F CA -0.605 57.510 58.000 0.192 0.000 0.918 266 F CB 1.608 40.689 39.000 0.135 0.000 1.199 266 F HN 0.447 nan 8.300 nan 0.000 0.444 267 E N 3.124 123.509 120.200 0.309 0.000 2.114 267 E HA 0.457 4.666 4.350 -0.234 0.000 0.266 267 E C -1.228 175.506 176.600 0.224 0.000 0.896 267 E CA -0.273 56.259 56.400 0.220 0.000 0.750 267 E CB 1.795 31.529 29.700 0.056 0.000 1.121 267 E HN 0.504 nan 8.360 nan 0.000 0.413 268 V N 6.989 127.049 119.914 0.243 0.000 2.572 268 V HA 0.273 4.253 4.120 -0.234 0.000 0.274 268 V C 0.695 176.900 176.094 0.185 0.000 1.075 268 V CA -0.062 62.353 62.300 0.191 0.000 1.237 268 V CB -0.324 31.599 31.823 0.167 0.000 1.517 268 V HN 0.647 nan 8.190 nan 0.000 0.616 269 I N 0.445 121.121 120.570 0.177 0.000 3.814 269 I HA 0.553 4.582 4.170 -0.234 0.000 0.264 269 I C 1.471 177.690 176.117 0.169 0.000 1.145 269 I CA 0.593 61.998 61.300 0.176 0.000 1.375 269 I CB 0.716 38.818 38.000 0.171 0.000 1.638 269 I HN 0.494 nan 8.210 nan 0.000 0.432 270 G N 2.702 111.570 108.800 0.113 0.000 2.327 270 G HA2 -0.105 3.714 3.960 -0.234 0.000 0.159 270 G HA3 -0.105 3.714 3.960 -0.234 0.000 0.159 270 G C -0.318 174.587 174.900 0.008 0.000 1.056 270 G CA -0.650 44.483 45.100 0.055 0.000 0.751 270 G HN 0.246 nan 8.290 nan 0.000 0.488 271 R N -0.694 119.820 120.500 0.023 0.000 2.686 271 R HA 0.614 4.814 4.340 -0.234 0.000 0.283 271 R C 1.446 177.748 176.300 0.003 0.000 0.978 271 R CA -1.034 55.073 56.100 0.011 0.000 0.897 271 R CB 1.403 31.722 30.300 0.031 0.000 1.192 271 R HN 0.064 nan 8.270 nan 0.000 0.457 272 L N 1.305 122.529 121.223 0.002 0.000 2.017 272 L HA -0.233 3.966 4.340 -0.234 0.000 0.208 272 L C 1.813 178.680 176.870 -0.004 0.000 1.073 272 L CA 1.670 56.515 54.840 0.008 0.000 0.745 272 L CB -0.492 41.572 42.059 0.009 0.000 0.894 272 L HN 0.769 nan 8.230 nan 0.000 0.432 273 D N -0.394 120.001 120.400 -0.008 0.000 2.123 273 D HA -0.212 4.287 4.640 -0.234 0.000 0.196 273 D C 1.909 178.169 176.300 -0.066 0.000 0.992 273 D CA 2.137 56.124 54.000 -0.021 0.000 0.833 273 D CB -0.969 39.831 40.800 0.001 0.000 0.954 273 D HN 0.384 nan 8.370 nan 0.000 0.455 274 T N -1.793 112.717 114.554 -0.073 0.000 2.867 274 T HA -0.038 4.172 4.350 -0.234 0.000 0.268 274 T C 2.247 176.748 174.700 -0.331 0.000 1.057 274 T CA 0.960 62.937 62.100 -0.205 0.000 1.136 274 T CB -0.467 68.347 68.868 -0.089 0.000 0.874 274 T HN 0.083 nan 8.240 nan 0.000 0.466 275 M N -0.059 119.457 119.600 -0.141 0.000 2.159 275 M HA 0.069 4.409 4.480 -0.234 0.000 0.263 275 M C 2.435 178.684 176.300 -0.086 0.000 1.063 275 M CA 1.561 56.827 55.300 -0.057 0.000 1.110 275 M CB -0.402 32.247 32.600 0.082 0.000 1.374 275 M HN 0.241 nan 8.290 nan 0.000 0.411 276 M N 0.554 120.097 119.600 -0.094 0.000 2.099 276 M HA -0.028 4.311 4.480 -0.234 0.000 0.262 276 M C 2.195 178.363 176.300 -0.219 0.000 1.067 276 M CA 2.093 57.309 55.300 -0.140 0.000 1.124 276 M CB -0.702 31.848 32.600 -0.083 0.000 1.353 276 M HN 0.191 nan 8.290 nan 0.000 0.410 277 A N -1.291 121.390 122.820 -0.232 0.000 1.908 277 A HA -0.181 3.998 4.320 -0.234 0.000 0.218 277 A C 2.377 179.768 177.584 -0.322 0.000 1.181 277 A CA 2.311 54.209 52.037 -0.232 0.000 0.627 277 A CB -1.425 17.462 19.000 -0.189 0.000 0.818 277 A HN 0.593 nan 8.150 nan 0.000 0.445 278 S N -0.844 114.499 115.700 -0.595 0.000 2.356 278 S HA -0.153 4.177 4.470 -0.234 0.000 0.223 278 S C 1.936 176.389 174.600 -0.245 0.000 1.032 278 S CA 1.571 59.471 58.200 -0.502 0.000 1.005 278 S CB -0.461 62.408 63.200 -0.552 0.000 0.867 278 S HN 0.539 nan 8.310 nan 0.000 0.449 279 L N 1.753 122.778 121.223 -0.330 0.000 2.017 279 L HA 0.052 4.252 4.340 -0.234 0.000 0.208 279 L C 2.056 178.719 176.870 -0.345 0.000 1.073 279 L CA 1.777 56.334 54.840 -0.473 0.000 0.745 279 L CB -0.730 40.823 42.059 -0.844 0.000 0.894 279 L HN 0.383 nan 8.230 nan 0.000 0.432 280 L N -0.476 120.579 121.223 -0.281 0.000 2.265 280 L HA -0.220 3.979 4.340 -0.234 0.000 0.215 280 L C 2.682 179.469 176.870 -0.138 0.000 1.117 280 L CA 1.120 55.840 54.840 -0.201 0.000 0.782 280 L CB -0.791 41.171 42.059 -0.162 0.000 0.914 280 L HN 0.672 nan 8.230 nan 0.000 0.441 281 C N -1.798 117.450 119.300 -0.086 0.000 2.594 281 C HA 0.149 4.469 4.460 -0.234 0.000 0.265 281 C C 1.774 176.743 174.990 -0.034 0.000 1.351 281 C CA -1.409 57.598 59.018 -0.018 0.000 1.744 281 C CB -1.843 25.967 27.740 0.117 0.000 1.890 281 C HN 0.606 nan 8.230 nan 0.000 0.551 282 C N 0.752 120.006 119.300 -0.077 0.000 2.520 282 C HA 0.425 4.744 4.460 -0.234 0.000 0.376 282 C C 0.692 175.636 174.990 -0.077 0.000 1.268 282 C CA -0.725 58.247 59.018 -0.076 0.000 2.414 282 C CB -0.440 27.227 27.740 -0.121 0.000 2.521 282 C HN 0.667 nan 8.230 nan 0.000 0.618 283 H N 1.919 120.912 119.070 -0.128 0.000 2.964 283 H HA 0.035 4.450 4.556 -0.235 0.000 0.328 283 H C 1.458 176.712 175.328 -0.123 0.000 1.030 283 H CA 1.455 57.434 56.048 -0.115 0.000 1.445 283 H CB 0.831 30.528 29.762 -0.108 0.000 1.449 283 H HN 0.974 nan 8.280 nan 0.000 0.581 284 E N 3.338 123.401 120.200 -0.230 0.000 2.209 284 E HA -0.156 4.053 4.350 -0.234 0.000 0.196 284 E C 1.273 177.884 176.600 0.019 0.000 0.993 284 E CA 1.205 57.530 56.400 -0.124 0.000 0.819 284 E CB 0.088 29.675 29.700 -0.188 0.000 0.745 284 E HN 0.537 nan 8.360 nan 0.000 0.477 285 A N 0.525 123.496 122.820 0.251 0.000 2.169 285 A HA 0.157 4.336 4.320 -0.234 0.000 0.210 285 A C 1.995 179.594 177.584 0.024 0.000 1.168 285 A CA 0.509 52.626 52.037 0.134 0.000 0.813 285 A CB 0.062 19.149 19.000 0.146 0.000 0.861 285 A HN 0.631 nan 8.150 nan 0.000 0.481 286 C N -3.418 115.885 119.300 0.005 0.000 4.095 286 C HA 0.541 4.860 4.460 -0.234 0.000 0.327 286 C C 1.135 176.024 174.990 -0.169 0.000 1.811 286 C CA -0.349 58.606 59.018 -0.106 0.000 1.785 286 C CB -0.840 26.797 27.740 -0.171 0.000 3.120 286 C HN 0.518 nan 8.230 nan 0.000 0.621 287 G N 1.491 110.218 108.800 -0.122 0.000 2.467 287 G HA2 0.510 4.329 3.960 -0.234 0.000 0.257 287 G HA3 0.510 4.329 3.960 -0.234 0.000 0.257 287 G C -0.540 174.231 174.900 -0.214 0.000 1.227 287 G CA 0.398 45.377 45.100 -0.202 0.000 0.835 287 G HN 0.383 nan 8.290 nan 0.000 0.556 288 T N 0.273 114.656 114.554 -0.285 0.000 2.824 288 T HA 0.548 4.758 4.350 -0.234 0.000 0.282 288 T C -0.308 174.319 174.700 -0.122 0.000 0.993 288 T CA -0.359 61.653 62.100 -0.147 0.000 0.967 288 T CB 1.656 70.489 68.868 -0.060 0.000 0.960 288 T HN 0.498 nan 8.240 nan 0.000 0.441 289 S N 2.221 117.887 115.700 -0.058 0.000 2.561 289 S HA 0.652 4.982 4.470 -0.234 0.000 0.303 289 S C -0.748 173.901 174.600 0.082 0.000 1.110 289 S CA -0.573 57.590 58.200 -0.061 0.000 1.034 289 S CB 0.628 63.761 63.200 -0.113 0.000 1.010 289 S HN 0.480 nan 8.310 nan 0.000 0.482 290 V N 6.519 126.390 119.914 -0.072 0.000 2.398 290 V HA 0.494 4.473 4.120 -0.234 0.000 0.286 290 V C -0.101 176.061 176.094 0.112 0.000 1.026 290 V CA -0.676 61.639 62.300 0.025 0.000 0.868 290 V CB 1.421 33.248 31.823 0.006 0.000 0.982 290 V HN 0.817 nan 8.190 nan 0.000 0.443 291 I N 4.807 125.430 120.570 0.087 0.000 2.325 291 I HA 0.243 4.273 4.170 -0.234 0.000 0.291 291 I C 0.666 176.823 176.117 0.066 0.000 1.019 291 I CA 0.082 61.424 61.300 0.071 0.000 1.302 291 I CB 1.551 39.530 38.000 -0.035 0.000 1.401 291 I HN 0.425 nan 8.210 nan 0.000 0.485 292 V N 5.012 124.992 119.914 0.109 0.000 3.090 292 V HA 0.173 4.152 4.120 -0.234 0.000 0.237 292 V C 1.268 177.418 176.094 0.093 0.000 1.209 292 V CA 0.218 62.579 62.300 0.102 0.000 1.209 292 V CB 0.104 32.012 31.823 0.141 0.000 0.971 292 V HN 0.841 nan 8.190 nan 0.000 0.477 293 G N 0.889 109.754 108.800 0.109 0.000 2.491 293 G HA2 0.345 4.165 3.960 -0.234 0.000 0.238 293 G HA3 0.345 4.165 3.960 -0.234 0.000 0.238 293 G C -0.437 174.510 174.900 0.078 0.000 1.277 293 G CA 0.066 45.236 45.100 0.116 0.000 0.851 293 G HN 0.117 nan 8.290 nan 0.000 0.573 294 V N 5.506 125.483 119.914 0.105 0.000 2.385 294 V HA 0.254 4.233 4.120 -0.234 0.000 0.269 294 V C -1.348 174.718 176.094 -0.047 0.000 1.043 294 V CA -1.135 61.195 62.300 0.050 0.000 0.906 294 V CB 1.274 33.177 31.823 0.133 0.000 0.995 294 V HN 0.699 nan 8.190 nan 0.000 0.467 295 P HA 0.340 nan 4.420 nan 0.000 0.276 295 P C -2.709 174.530 177.300 -0.102 0.000 1.244 295 P CA -1.952 61.102 63.100 -0.076 0.000 0.801 295 P CB 0.459 32.130 31.700 -0.047 0.000 1.006 296 P HA 0.019 nan 4.420 nan 0.000 0.271 296 P C 0.070 177.343 177.300 -0.045 0.000 1.216 296 P CA 0.217 63.267 63.100 -0.084 0.000 0.771 296 P CB 0.477 32.138 31.700 -0.065 0.000 0.864 297 D N 2.294 122.676 120.400 -0.030 0.000 2.525 297 D HA -0.087 4.412 4.640 -0.234 0.000 0.235 297 D C 0.056 176.349 176.300 -0.012 0.000 1.137 297 D CA 0.907 54.899 54.000 -0.013 0.000 0.868 297 D CB 0.227 41.028 40.800 0.002 0.000 1.180 297 D HN 0.373 nan 8.370 nan 0.000 0.465 298 S N 1.235 116.929 115.700 -0.011 0.000 3.587 298 S HA -0.239 4.090 4.470 -0.234 0.000 0.337 298 S C -0.013 174.581 174.600 -0.010 0.000 1.119 298 S CA 0.532 58.726 58.200 -0.009 0.000 0.976 298 S CB -1.080 62.118 63.200 -0.004 0.000 0.922 298 S HN 0.671 nan 8.310 nan 0.000 0.503 299 Q N 0.277 120.068 119.800 -0.015 0.000 2.330 299 Q HA 0.471 4.670 4.340 -0.234 0.000 0.269 299 Q C -0.425 175.568 176.000 -0.012 0.000 1.022 299 Q CA -0.378 55.418 55.803 -0.012 0.000 0.796 299 Q CB 1.318 30.047 28.738 -0.014 0.000 1.271 299 Q HN 0.495 nan 8.270 nan 0.000 0.450 300 N N 2.072 120.768 118.700 -0.006 0.000 2.384 300 N HA 0.497 5.096 4.740 -0.234 0.000 0.301 300 N C -1.024 174.493 175.510 0.011 0.000 1.133 300 N CA -0.603 52.446 53.050 -0.002 0.000 0.853 300 N CB 1.683 40.168 38.487 -0.003 0.000 1.241 300 N HN 0.255 nan 8.380 nan 0.000 0.502 301 L N 0.678 121.917 121.223 0.026 0.000 2.399 301 L HA 0.308 4.508 4.340 -0.234 0.000 0.266 301 L C 0.378 177.276 176.870 0.047 0.000 1.114 301 L CA -0.240 54.630 54.840 0.051 0.000 0.804 301 L CB 1.476 43.602 42.059 0.112 0.000 1.146 301 L HN 0.443 nan 8.230 nan 0.000 0.451 302 S N 3.631 119.354 115.700 0.038 0.000 2.532 302 S HA 0.642 4.972 4.470 -0.234 0.000 0.318 302 S C -0.552 174.065 174.600 0.027 0.000 1.083 302 S CA -0.818 57.398 58.200 0.027 0.000 1.131 302 S CB 0.223 63.430 63.200 0.011 0.000 0.973 302 S HN 0.446 nan 8.310 nan 0.000 0.468 303 M N 3.629 123.255 119.600 0.043 0.000 2.518 303 M HA 0.586 4.926 4.480 -0.234 0.000 0.300 303 M C -0.768 175.541 176.300 0.014 0.000 1.175 303 M CA -0.676 54.640 55.300 0.027 0.000 0.890 303 M CB 1.301 33.944 32.600 0.071 0.000 1.710 303 M HN 0.310 nan 8.290 nan 0.000 0.453 304 N N 2.165 120.852 118.700 -0.022 0.000 2.422 304 N HA 0.357 4.956 4.740 -0.234 0.000 0.264 304 N C -2.096 173.400 175.510 -0.023 0.000 1.063 304 N CA -1.458 51.578 53.050 -0.023 0.000 0.959 304 N CB 1.558 40.020 38.487 -0.040 0.000 1.087 304 N HN 0.507 nan 8.380 nan 0.000 0.483 305 P HA -0.045 nan 4.420 nan 0.000 0.222 305 P C 1.596 178.887 177.300 -0.016 0.000 1.147 305 P CA 0.795 63.900 63.100 0.009 0.000 0.790 305 P CB 0.265 31.975 31.700 0.017 0.000 0.780 306 M N -1.371 118.212 119.600 -0.029 0.000 2.358 306 M HA -0.084 4.255 4.480 -0.234 0.000 0.264 306 M C 1.768 178.031 176.300 -0.061 0.000 1.064 306 M CA 1.300 56.577 55.300 -0.039 0.000 1.093 306 M CB -1.132 31.444 32.600 -0.039 0.000 1.401 306 M HN 0.070 nan 8.290 nan 0.000 0.440 307 L N -0.822 120.350 121.223 -0.085 0.000 2.191 307 L HA -0.199 4.000 4.340 -0.234 0.000 0.212 307 L C 2.086 178.881 176.870 -0.125 0.000 1.103 307 L CA 0.832 55.593 54.840 -0.132 0.000 0.769 307 L CB -0.459 41.480 42.059 -0.200 0.000 0.908 307 L HN 0.307 nan 8.230 nan 0.000 0.438 308 L N -1.702 119.473 121.223 -0.079 0.000 2.316 308 L HA -0.055 4.144 4.340 -0.234 0.000 0.207 308 L C 2.319 179.172 176.870 -0.029 0.000 1.070 308 L CA -0.021 54.791 54.840 -0.046 0.000 0.820 308 L CB -0.273 41.793 42.059 0.013 0.000 0.992 308 L HN 0.138 nan 8.230 nan 0.000 0.466 309 L N 0.846 122.054 121.223 -0.024 0.000 2.089 309 L HA -0.232 3.967 4.340 -0.234 0.000 0.213 309 L C 2.632 179.489 176.870 -0.022 0.000 1.079 309 L CA 2.518 57.347 54.840 -0.018 0.000 0.758 309 L CB -0.683 41.365 42.059 -0.018 0.000 0.891 309 L HN 0.451 nan 8.230 nan 0.000 0.433 310 T N -4.104 110.430 114.554 -0.033 0.000 3.035 310 T HA 0.212 4.422 4.350 -0.234 0.000 0.268 310 T C 1.364 176.051 174.700 -0.020 0.000 1.109 310 T CA 0.673 62.757 62.100 -0.028 0.000 1.119 310 T CB -0.117 68.728 68.868 -0.039 0.000 0.900 310 T HN 0.587 nan 8.240 nan 0.000 0.503 311 G N 0.430 109.214 108.800 -0.026 0.000 2.456 311 G HA2 -0.027 3.792 3.960 -0.234 0.000 0.208 311 G HA3 -0.027 3.792 3.960 -0.234 0.000 0.208 311 G C -0.027 174.852 174.900 -0.035 0.000 1.004 311 G CA -0.830 44.256 45.100 -0.023 0.000 0.791 311 G HN 0.509 nan 8.290 nan 0.000 0.537 312 R N 0.391 120.863 120.500 -0.047 0.000 2.500 312 R HA 0.635 4.835 4.340 -0.234 0.000 0.275 312 R C -0.584 175.700 176.300 -0.026 0.000 1.051 312 R CA 0.006 56.067 56.100 -0.064 0.000 1.088 312 R CB 1.041 31.271 30.300 -0.117 0.000 1.063 312 R HN 0.095 nan 8.270 nan 0.000 0.511 313 T N 1.752 116.296 114.554 -0.017 0.000 2.792 313 T HA 0.238 4.447 4.350 -0.234 0.000 0.280 313 T C -1.508 173.268 174.700 0.126 0.000 0.990 313 T CA -0.467 61.661 62.100 0.046 0.000 0.960 313 T CB 0.844 69.728 68.868 0.026 0.000 0.939 313 T HN 0.386 nan 8.240 nan 0.000 0.439 314 W N 6.044 127.310 121.300 -0.057 0.000 2.475 314 W HA 0.555 5.079 4.660 -0.226 0.000 0.320 314 W C -0.638 175.849 176.519 -0.054 0.000 1.022 314 W CA -1.754 55.553 57.345 -0.063 0.000 1.240 314 W CB 0.671 30.094 29.460 -0.061 0.000 1.328 314 W HN 0.653 nan 8.180 nan 0.000 0.439 315 K N 3.940 124.413 120.400 0.121 0.000 2.433 315 K HA 0.995 5.174 4.320 -0.234 0.000 0.252 315 K C -0.253 176.291 176.600 -0.093 0.000 1.015 315 K CA -1.215 55.048 56.287 -0.039 0.000 0.860 315 K CB 2.170 34.671 32.500 0.001 0.000 1.359 315 K HN 0.444 nan 8.250 nan 0.000 0.452 316 G N -0.673 108.053 108.800 -0.124 0.000 2.694 316 G HA2 0.795 4.614 3.960 -0.234 0.000 0.290 316 G HA3 0.795 4.614 3.960 -0.234 0.000 0.290 316 G C -1.748 173.090 174.900 -0.104 0.000 1.386 316 G CA -0.681 44.348 45.100 -0.118 0.000 0.872 316 G HN 0.778 nan 8.290 nan 0.000 0.475 317 A N -0.488 122.279 122.820 -0.088 0.000 2.601 317 A HA 0.764 4.943 4.320 -0.234 0.000 0.291 317 A C -1.730 175.812 177.584 -0.070 0.000 1.075 317 A CA -0.537 51.446 52.037 -0.090 0.000 0.671 317 A CB 0.936 19.899 19.000 -0.061 0.000 1.277 317 A HN 0.800 nan 8.150 nan 0.000 0.417 318 I N 0.886 121.420 120.570 -0.059 0.000 2.509 318 I HA 0.467 4.496 4.170 -0.234 0.000 0.293 318 I C 0.071 176.224 176.117 0.060 0.000 1.020 318 I CA -0.669 60.630 61.300 -0.002 0.000 1.088 318 I CB 1.834 39.828 38.000 -0.011 0.000 1.267 318 I HN 0.882 nan 8.210 nan 0.000 0.430 319 L N 7.089 128.365 121.223 0.088 0.000 3.865 319 L HA -0.210 3.989 4.340 -0.234 0.000 0.408 319 L C 0.882 177.857 176.870 0.175 0.000 1.209 319 L CA 1.269 56.194 54.840 0.142 0.000 0.940 319 L CB -1.395 40.761 42.059 0.162 0.000 1.971 319 L HN 1.071 nan 8.230 nan 0.000 0.899 320 G N -1.044 107.800 108.800 0.073 0.000 2.203 320 G HA2 0.062 3.881 3.960 -0.234 0.000 0.263 320 G HA3 0.062 3.881 3.960 -0.234 0.000 0.263 320 G C 2.017 176.774 174.900 -0.237 0.000 1.012 320 G CA 0.823 45.898 45.100 -0.041 0.000 0.749 320 G HN 2.270 nan 8.290 nan 0.000 0.512 321 G N -2.202 106.531 108.800 -0.111 0.000 2.168 321 G HA2 -0.226 3.593 3.960 -0.234 0.000 0.263 321 G HA3 -0.226 3.593 3.960 -0.234 0.000 0.263 321 G C 0.318 175.140 174.900 -0.130 0.000 0.977 321 G CA 0.534 45.549 45.100 -0.140 0.000 0.659 321 G HN 1.170 nan 8.290 nan 0.000 0.533 322 F N 1.210 121.179 119.950 0.032 0.000 2.427 322 F HA 0.452 4.834 4.527 -0.241 0.000 0.352 322 F C 1.192 177.018 175.800 0.043 0.000 1.100 322 F CA -0.398 57.626 58.000 0.040 0.000 1.191 322 F CB 0.961 39.988 39.000 0.045 0.000 1.128 322 F HN -0.102 nan 8.300 nan 0.000 0.533 323 K N 2.623 123.176 120.400 0.254 0.000 2.363 323 K HA 0.073 4.252 4.320 -0.234 0.000 0.289 323 K C 1.206 177.889 176.600 0.139 0.000 1.063 323 K CA 0.033 56.410 56.287 0.151 0.000 0.967 323 K CB 0.685 33.252 32.500 0.111 0.000 0.987 323 K HN 0.828 nan 8.250 nan 0.000 0.473 324 S N 3.742 119.507 115.700 0.107 0.000 2.427 324 S HA -0.342 3.988 4.470 -0.234 0.000 0.231 324 S C 1.939 176.564 174.600 0.041 0.000 1.045 324 S CA 1.562 59.805 58.200 0.072 0.000 1.154 324 S CB -0.287 62.946 63.200 0.055 0.000 1.093 324 S HN 0.684 nan 8.310 nan 0.000 0.422 325 K N 1.239 121.658 120.400 0.032 0.000 2.103 325 K HA -0.135 4.045 4.320 -0.234 0.000 0.207 325 K C 2.409 179.022 176.600 0.022 0.000 1.048 325 K CA 1.768 58.067 56.287 0.020 0.000 0.930 325 K CB -0.262 32.248 32.500 0.016 0.000 0.716 325 K HN 0.673 nan 8.250 nan 0.000 0.444 326 E N -0.807 119.415 120.200 0.036 0.000 2.051 326 E HA -0.136 4.074 4.350 -0.234 0.000 0.189 326 E C 1.683 178.308 176.600 0.042 0.000 0.979 326 E CA 1.374 57.799 56.400 0.042 0.000 0.803 326 E CB 0.108 29.843 29.700 0.059 0.000 0.761 326 E HN 0.439 nan 8.360 nan 0.000 0.451 327 C N -0.171 119.158 119.300 0.048 0.000 2.512 327 C HA 0.097 4.416 4.460 -0.234 0.000 0.276 327 C C 2.552 177.485 174.990 -0.095 0.000 1.368 327 C CA -0.309 58.709 59.018 -0.000 0.000 1.755 327 C CB -0.433 27.344 27.740 0.062 0.000 2.008 327 C HN 0.272 nan 8.230 nan 0.000 0.511 328 V N 2.465 122.339 119.914 -0.068 0.000 2.282 328 V HA -0.176 3.803 4.120 -0.234 0.000 0.249 328 V C -0.171 175.897 176.094 -0.043 0.000 1.057 328 V CA 2.455 64.713 62.300 -0.070 0.000 1.032 328 V CB -1.586 30.217 31.823 -0.033 0.000 0.645 328 V HN 0.371 nan 8.190 nan 0.000 0.447 329 P HA -0.117 nan 4.420 nan 0.000 0.218 329 P C 1.526 178.827 177.300 0.001 0.000 1.149 329 P CA 1.322 64.417 63.100 -0.009 0.000 0.817 329 P CB -0.031 31.668 31.700 -0.002 0.000 0.785 330 K N -0.738 119.663 120.400 0.002 0.000 2.103 330 K HA 0.010 4.189 4.320 -0.234 0.000 0.204 330 K C 1.994 178.617 176.600 0.039 0.000 1.052 330 K CA 0.916 57.216 56.287 0.022 0.000 0.945 330 K CB -0.554 31.965 32.500 0.032 0.000 0.722 330 K HN 0.158 nan 8.250 nan 0.000 0.443 331 L N 0.602 121.830 121.223 0.009 0.000 2.093 331 L HA -0.158 4.042 4.340 -0.234 0.000 0.208 331 L C 2.240 179.220 176.870 0.184 0.000 1.085 331 L CA 0.739 55.635 54.840 0.093 0.000 0.755 331 L CB -0.299 41.732 42.059 -0.045 0.000 0.904 331 L HN -0.022 nan 8.230 nan 0.000 0.435 332 V N -0.111 119.846 119.914 0.071 0.000 2.358 332 V HA -0.234 3.745 4.120 -0.234 0.000 0.246 332 V C 2.736 178.862 176.094 0.052 0.000 1.047 332 V CA 1.636 63.959 62.300 0.040 0.000 1.035 332 V CB -0.770 31.042 31.823 -0.019 0.000 0.658 332 V HN 0.461 nan 8.190 nan 0.000 0.452 333 A N 0.044 122.884 122.820 0.032 0.000 1.940 333 A HA -0.271 3.909 4.320 -0.234 0.000 0.219 333 A C 1.965 179.542 177.584 -0.012 0.000 1.176 333 A CA 2.145 54.190 52.037 0.013 0.000 0.631 333 A CB -0.599 18.410 19.000 0.016 0.000 0.814 333 A HN 0.546 nan 8.150 nan 0.000 0.446 334 D N -1.274 119.133 120.400 0.012 0.000 2.144 334 D HA -0.104 4.396 4.640 -0.234 0.000 0.200 334 D C 1.593 177.701 176.300 -0.320 0.000 0.978 334 D CA 1.114 55.092 54.000 -0.036 0.000 0.833 334 D CB -0.438 40.466 40.800 0.173 0.000 0.961 334 D HN 0.519 nan 8.370 nan 0.000 0.470 335 F N 1.170 120.750 119.950 -0.616 0.000 2.102 335 F HA -0.186 4.201 4.527 -0.232 0.000 0.298 335 F C 2.108 177.613 175.800 -0.492 0.000 1.105 335 F CA 1.172 58.609 58.000 -0.939 0.000 1.239 335 F CB -0.075 38.498 39.000 -0.713 0.000 0.991 335 F HN -0.198 nan 8.300 nan 0.000 0.474 336 M N 0.312 119.818 119.600 -0.157 0.000 2.358 336 M HA -0.035 4.304 4.480 -0.234 0.000 0.264 336 M C 2.064 178.225 176.300 -0.231 0.000 1.064 336 M CA 1.268 56.474 55.300 -0.157 0.000 1.093 336 M CB -1.863 30.727 32.600 -0.017 0.000 1.401 336 M HN 0.336 nan 8.290 nan 0.000 0.440 337 A N -0.373 122.308 122.820 -0.232 0.000 2.337 337 A HA 0.090 4.269 4.320 -0.234 0.000 0.227 337 A C 0.910 178.350 177.584 -0.241 0.000 1.259 337 A CA -0.011 51.916 52.037 -0.184 0.000 0.870 337 A CB -0.322 18.611 19.000 -0.112 0.000 0.927 337 A HN 0.517 nan 8.150 nan 0.000 0.497 338 K N -1.395 118.767 120.400 -0.397 0.000 3.160 338 K HA -0.237 3.942 4.320 -0.234 0.000 0.280 338 K C 0.736 177.148 176.600 -0.314 0.000 1.154 338 K CA 1.143 57.180 56.287 -0.417 0.000 0.822 338 K CB -1.158 31.174 32.500 -0.280 0.000 1.239 338 K HN 0.449 nan 8.250 nan 0.000 0.489 339 K N 0.223 120.429 120.400 -0.322 0.000 2.148 339 K HA -0.048 4.131 4.320 -0.234 0.000 0.204 339 K C 0.655 177.260 176.600 0.007 0.000 1.050 339 K CA 1.663 57.887 56.287 -0.105 0.000 0.942 339 K CB 0.099 32.608 32.500 0.015 0.000 0.724 339 K HN 0.405 nan 8.250 nan 0.000 0.446 340 F N -3.673 116.180 119.950 -0.161 0.000 2.654 340 F HA 0.499 4.886 4.527 -0.234 0.000 0.308 340 F C -0.665 175.002 175.800 -0.221 0.000 1.108 340 F CA -1.420 56.489 58.000 -0.152 0.000 0.957 340 F CB 1.232 40.128 39.000 -0.174 0.000 1.309 340 F HN -0.369 nan 8.300 nan 0.000 0.446 341 S N 1.355 117.094 115.700 0.066 0.000 2.593 341 S HA 0.688 5.018 4.470 -0.234 0.000 0.297 341 S C -0.193 174.510 174.600 0.171 0.000 1.112 341 S CA -0.699 57.511 58.200 0.017 0.000 1.043 341 S CB 1.362 64.559 63.200 -0.004 0.000 1.054 341 S HN 0.825 nan 8.310 nan 0.000 0.516 342 L N 2.490 123.841 121.223 0.214 0.000 2.817 342 L HA 0.268 4.468 4.340 -0.234 0.000 0.248 342 L C 0.938 177.871 176.870 0.106 0.000 1.133 342 L CA 0.022 54.950 54.840 0.145 0.000 0.935 342 L CB -0.051 42.070 42.059 0.103 0.000 1.266 342 L HN 0.532 nan 8.230 nan 0.000 0.535 343 D N 1.658 122.119 120.400 0.101 0.000 2.116 343 D HA -0.214 4.285 4.640 -0.234 0.000 0.193 343 D C 2.275 178.608 176.300 0.055 0.000 0.998 343 D CA 1.648 55.687 54.000 0.065 0.000 0.836 343 D CB 0.032 40.860 40.800 0.046 0.000 0.951 343 D HN 0.297 nan 8.370 nan 0.000 0.449 344 A N 0.228 123.086 122.820 0.064 0.000 2.024 344 A HA -0.121 4.058 4.320 -0.234 0.000 0.220 344 A C 2.169 179.796 177.584 0.070 0.000 1.164 344 A CA 0.925 53.000 52.037 0.063 0.000 0.643 344 A CB -0.701 18.342 19.000 0.072 0.000 0.806 344 A HN 0.246 nan 8.150 nan 0.000 0.451 345 L N -0.734 120.538 121.223 0.082 0.000 2.217 345 L HA 0.053 4.252 4.340 -0.234 0.000 0.211 345 L C 0.367 177.277 176.870 0.066 0.000 1.107 345 L CA 0.339 55.229 54.840 0.084 0.000 0.783 345 L CB -0.411 41.709 42.059 0.102 0.000 0.919 345 L HN 0.252 nan 8.230 nan 0.000 0.442 346 I N 0.744 121.347 120.570 0.054 0.000 2.308 346 I HA -0.005 4.024 4.170 -0.234 0.000 0.293 346 I C 1.305 177.447 176.117 0.042 0.000 1.078 346 I CA -0.024 61.303 61.300 0.044 0.000 1.292 346 I CB 1.130 39.147 38.000 0.028 0.000 1.423 346 I HN 0.123 nan 8.210 nan 0.000 0.493 347 T N 0.619 115.221 114.554 0.080 0.000 2.990 347 T HA 0.199 4.409 4.350 -0.234 0.000 0.249 347 T C 0.433 175.088 174.700 -0.074 0.000 1.039 347 T CA 0.259 62.395 62.100 0.060 0.000 1.036 347 T CB 0.071 69.052 68.868 0.189 0.000 0.994 347 T HN 0.476 nan 8.240 nan 0.000 0.489 348 H N -0.563 118.494 119.070 -0.021 0.000 2.961 348 H HA 0.756 5.171 4.556 -0.234 0.000 0.371 348 H C -1.508 173.801 175.328 -0.033 0.000 1.190 348 H CA -0.782 55.249 56.048 -0.028 0.000 1.138 348 H CB 2.367 32.106 29.762 -0.038 0.000 1.816 348 H HN 0.045 nan 8.280 nan 0.000 0.551 349 V N 3.692 123.651 119.914 0.074 0.000 2.524 349 V HA 0.378 4.358 4.120 -0.234 0.000 0.297 349 V C -0.768 175.333 176.094 0.012 0.000 1.035 349 V CA -0.521 61.794 62.300 0.025 0.000 0.867 349 V CB 1.376 33.200 31.823 0.002 0.000 1.004 349 V HN 0.482 nan 8.190 nan 0.000 0.426 350 L N 6.158 127.375 121.223 -0.011 0.000 2.333 350 L HA 0.688 4.888 4.340 -0.234 0.000 0.263 350 L C -2.471 174.362 176.870 -0.062 0.000 1.014 350 L CA -2.050 52.769 54.840 -0.034 0.000 0.820 350 L CB 3.359 45.389 42.059 -0.049 0.000 1.352 350 L HN 0.374 nan 8.230 nan 0.000 0.421 351 P HA 0.030 nan 4.420 nan 0.000 0.278 351 P C 0.673 177.896 177.300 -0.127 0.000 1.238 351 P CA -0.273 62.781 63.100 -0.077 0.000 0.794 351 P CB 0.763 32.431 31.700 -0.054 0.000 0.955 352 F N 2.084 121.811 119.950 -0.372 0.000 2.141 352 F HA -0.279 4.107 4.527 -0.235 0.000 0.300 352 F C 2.194 177.797 175.800 -0.328 0.000 1.079 352 F CA 1.832 59.517 58.000 -0.526 0.000 1.264 352 F CB -0.008 38.464 39.000 -0.881 0.000 1.011 352 F HN 0.409 nan 8.300 nan 0.000 0.487 353 E N 0.377 120.328 120.200 -0.415 0.000 2.204 353 E HA -0.192 4.017 4.350 -0.234 0.000 0.195 353 E C 1.137 177.526 176.600 -0.352 0.000 0.990 353 E CA 0.802 56.940 56.400 -0.436 0.000 0.821 353 E CB -0.003 29.571 29.700 -0.210 0.000 0.750 353 E HN 0.303 nan 8.360 nan 0.000 0.477 354 K N 0.871 121.114 120.400 -0.262 0.000 2.589 354 K HA 0.022 4.201 4.320 -0.234 0.000 0.204 354 K C 1.565 178.044 176.600 -0.202 0.000 1.029 354 K CA -0.037 56.139 56.287 -0.185 0.000 1.177 354 K CB -0.070 32.360 32.500 -0.117 0.000 0.902 354 K HN 0.352 nan 8.250 nan 0.000 0.501 355 I N 1.385 121.756 120.570 -0.332 0.000 2.185 355 I HA -0.400 3.630 4.170 -0.234 0.000 0.246 355 I C 1.546 177.608 176.117 -0.092 0.000 1.088 355 I CA 1.530 62.635 61.300 -0.325 0.000 1.347 355 I CB 0.084 37.682 38.000 -0.669 0.000 1.041 355 I HN 0.283 nan 8.210 nan 0.000 0.415 356 N N 0.573 119.218 118.700 -0.092 0.000 2.223 356 N HA -0.219 4.381 4.740 -0.234 0.000 0.185 356 N C 1.688 177.227 175.510 0.048 0.000 1.016 356 N CA 1.425 54.487 53.050 0.021 0.000 0.863 356 N CB -0.245 38.238 38.487 -0.006 0.000 0.983 356 N HN 0.565 nan 8.380 nan 0.000 0.429 357 E N 0.289 120.481 120.200 -0.014 0.000 2.077 357 E HA -0.097 4.113 4.350 -0.234 0.000 0.193 357 E C 2.024 178.595 176.600 -0.048 0.000 0.989 357 E CA 0.878 57.260 56.400 -0.029 0.000 0.800 357 E CB -0.199 29.473 29.700 -0.047 0.000 0.746 357 E HN 0.368 nan 8.360 nan 0.000 0.452 358 G N 0.245 109.017 108.800 -0.046 0.000 2.442 358 G HA2 -0.243 3.577 3.960 -0.234 0.000 0.219 358 G HA3 -0.243 3.577 3.960 -0.234 0.000 0.219 358 G C 1.188 175.978 174.900 -0.185 0.000 1.141 358 G CA 0.500 45.527 45.100 -0.121 0.000 0.763 358 G HN 0.149 nan 8.290 nan 0.000 0.554 359 F N 1.060 120.883 119.950 -0.211 0.000 2.367 359 F HA 0.119 4.503 4.527 -0.238 0.000 0.298 359 F C 2.292 177.736 175.800 -0.594 0.000 1.094 359 F CA 0.761 58.575 58.000 -0.310 0.000 1.409 359 F CB 0.065 38.988 39.000 -0.129 0.000 1.064 359 F HN 0.047 nan 8.300 nan 0.000 0.528 360 D N 0.232 120.541 120.400 -0.151 0.000 2.144 360 D HA -0.116 4.383 4.640 -0.234 0.000 0.200 360 D C 2.469 178.685 176.300 -0.140 0.000 0.978 360 D CA 0.993 54.929 54.000 -0.106 0.000 0.833 360 D CB -0.333 40.468 40.800 0.001 0.000 0.961 360 D HN 0.244 nan 8.370 nan 0.000 0.470 361 L N 0.181 121.291 121.223 -0.189 0.000 2.083 361 L HA -0.166 4.034 4.340 -0.234 0.000 0.209 361 L C 2.415 179.163 176.870 -0.204 0.000 1.083 361 L CA 0.432 55.134 54.840 -0.229 0.000 0.752 361 L CB -0.263 41.575 42.059 -0.367 0.000 0.899 361 L HN 0.074 nan 8.230 nan 0.000 0.433 362 L N -0.570 120.501 121.223 -0.255 0.000 2.046 362 L HA -0.232 3.967 4.340 -0.234 0.000 0.208 362 L C 2.436 179.295 176.870 -0.019 0.000 1.077 362 L CA 1.894 56.627 54.840 -0.179 0.000 0.747 362 L CB -0.555 41.348 42.059 -0.260 0.000 0.896 362 L HN 0.257 nan 8.230 nan 0.000 0.432 363 H N -1.632 117.442 119.070 0.008 0.000 2.387 363 H HA -0.102 4.312 4.556 -0.236 0.000 0.299 363 H C 2.319 177.655 175.328 0.012 0.000 1.090 363 H CA 1.101 57.166 56.048 0.029 0.000 1.332 363 H CB -0.100 29.692 29.762 0.050 0.000 1.386 363 H HN 0.523 nan 8.280 nan 0.000 0.516 364 S N -0.141 115.622 115.700 0.104 0.000 2.447 364 S HA -0.006 4.324 4.470 -0.234 0.000 0.233 364 S C 2.008 176.624 174.600 0.026 0.000 1.006 364 S CA 0.622 58.851 58.200 0.049 0.000 0.957 364 S CB -0.175 63.032 63.200 0.011 0.000 0.773 364 S HN 0.713 nan 8.310 nan 0.000 0.507 365 G N 1.282 110.093 108.800 0.018 0.000 2.148 365 G HA2 -0.245 3.574 3.960 -0.234 0.000 0.254 365 G HA3 -0.245 3.574 3.960 -0.234 0.000 0.254 365 G C 0.813 175.711 174.900 -0.002 0.000 0.981 365 G CA 0.468 45.574 45.100 0.011 0.000 0.670 365 G HN 0.459 nan 8.290 nan 0.000 0.528 366 K N 0.256 120.645 120.400 -0.019 0.000 2.361 366 K HA 0.166 4.346 4.320 -0.234 0.000 0.196 366 K C 1.530 178.150 176.600 0.033 0.000 1.039 366 K CA 1.129 57.422 56.287 0.009 0.000 1.001 366 K CB 0.298 32.804 32.500 0.010 0.000 0.795 366 K HN 0.834 nan 8.250 nan 0.000 0.495 367 S N -0.760 114.901 115.700 -0.065 0.000 2.607 367 S HA 0.548 4.877 4.470 -0.234 0.000 0.303 367 S C 0.978 175.578 174.600 0.001 0.000 1.086 367 S CA -0.897 57.278 58.200 -0.041 0.000 0.995 367 S CB 1.683 64.721 63.200 -0.271 0.000 1.084 367 S HN -0.052 nan 8.310 nan 0.000 0.507 368 I N -0.003 120.595 120.570 0.047 0.000 4.056 368 I HA 0.334 4.363 4.170 -0.234 0.000 0.232 368 I C 0.511 176.637 176.117 0.015 0.000 1.031 368 I CA -0.323 61.001 61.300 0.041 0.000 1.571 368 I CB 0.113 38.153 38.000 0.066 0.000 1.470 368 I HN 0.380 nan 8.210 nan 0.000 0.463 369 R N 1.436 121.956 120.500 0.033 0.000 2.387 369 R HA 0.444 4.643 4.340 -0.234 0.000 0.314 369 R C -1.208 175.101 176.300 0.015 0.000 0.958 369 R CA -0.315 55.790 56.100 0.008 0.000 0.846 369 R CB 1.474 31.787 30.300 0.022 0.000 1.147 369 R HN 0.137 nan 8.270 nan 0.000 0.447 370 T N 4.370 118.903 114.554 -0.034 0.000 2.758 370 T HA 0.449 4.658 4.350 -0.234 0.000 0.285 370 T C 0.373 175.057 174.700 -0.027 0.000 0.981 370 T CA -0.490 61.597 62.100 -0.021 0.000 0.965 370 T CB 0.851 69.658 68.868 -0.102 0.000 0.927 370 T HN 0.200 nan 8.240 nan 0.000 0.448 371 I N 4.544 125.113 120.570 -0.001 0.000 2.331 371 I HA 0.323 4.352 4.170 -0.234 0.000 0.292 371 I C 0.074 176.180 176.117 -0.017 0.000 0.998 371 I CA -0.740 60.559 61.300 -0.002 0.000 1.267 371 I CB 1.031 39.033 38.000 0.003 0.000 1.386 371 I HN 0.485 nan 8.210 nan 0.000 0.476 372 L N 6.387 127.596 121.223 -0.023 0.000 2.264 372 L HA 0.411 4.610 4.340 -0.234 0.000 0.289 372 L C 0.052 176.844 176.870 -0.130 0.000 1.044 372 L CA -0.364 54.423 54.840 -0.088 0.000 0.807 372 L CB 0.884 42.883 42.059 -0.101 0.000 1.192 372 L HN 0.393 nan 8.230 nan 0.000 0.425 373 M N 3.207 122.734 119.600 -0.121 0.000 2.233 373 M HA 0.408 4.747 4.480 -0.234 0.000 0.355 373 M C -0.275 175.936 176.300 -0.148 0.000 1.191 373 M CA -0.184 55.077 55.300 -0.065 0.000 1.101 373 M CB 1.191 33.783 32.600 -0.013 0.000 1.592 373 M HN 0.257 nan 8.290 nan 0.000 0.461 374 F N 0.000 119.938 119.950 -0.019 0.000 2.286 374 F HA 0.000 4.386 4.527 -0.235 0.000 0.279 374 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 374 F CB 0.000 38.886 39.000 -0.189 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574