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 3ide_1_D DATA FIRST_RESID 6 DATA SEQUENCE ATATYLKSIM LPETGPASIP DDITERHILK QETSSYNLEV SESGSGVLVC DATA SEQUENCE FPGAPGSRIG AHYRWNANQT GLEFDQWLET SQDLKKAFNY GRLISRKYDI DATA SEQUENCE QSSTLXXXXX XXNGTLNAAT FEGSLSEVES LTYNSLMSLT TNPQDKVNNQ DATA SEQUENCE LVTKGVTVLN LPTGFDKPYV RLEDETPQGL QSMNGAKMRC TAAIAPRRYE DATA SEQUENCE IDLPSQRLPP VPATGTLTTL YEGNADIVNS TTVTGDINFS LAEQPADETK DATA SEQUENCE FDFQLDFMGL DNDVPVVTVV SSVLATNDNY RGVSAKMTQS IPTENITKPI DATA SEQUENCE TRVKLSYKIN QQTAIGNVAT LGTMGPASVS FSSGNGNVPG VLRPITLVAY DATA SEQUENCE EKMTPLSILT VAGVSNYELI PNPELLKNMV TRYGKYDPEG LNYAKMILSH DATA SEQUENCE REELDIRTVW RTEEYKERTR VFN 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.553 177.584 -0.051 0.000 1.274 6 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 6 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 7 T N -3.749 110.752 114.554 -0.087 0.000 2.978 7 T HA 0.374 4.724 4.350 0.000 0.000 0.248 7 T C 1.647 176.323 174.700 -0.039 0.000 1.018 7 T CA 1.325 63.373 62.100 -0.086 0.000 1.026 7 T CB 0.056 68.839 68.868 -0.141 0.000 1.032 7 T HN 1.260 nan 8.240 nan 0.000 0.485 8 A N 1.781 124.551 122.820 -0.083 0.000 2.248 8 A HA 0.116 4.436 4.320 0.000 0.000 0.210 8 A C 2.218 179.880 177.584 0.130 0.000 1.174 8 A CA 1.375 53.435 52.037 0.038 0.000 0.750 8 A CB -1.343 17.670 19.000 0.022 0.000 0.780 8 A HN 0.611 nan 8.150 nan 0.000 0.478 9 T N -1.233 113.380 114.554 0.098 0.000 2.708 9 T HA -0.221 4.129 4.350 0.000 0.000 0.266 9 T C 1.790 176.589 174.700 0.165 0.000 1.037 9 T CA 1.671 63.837 62.100 0.111 0.000 1.146 9 T CB -0.453 68.470 68.868 0.092 0.000 0.865 9 T HN 0.599 nan 8.240 nan 0.000 0.435 10 Y N 1.765 122.094 120.300 0.049 0.000 2.114 10 Y HA -0.012 4.538 4.550 0.000 0.000 0.284 10 Y C 2.193 178.120 175.900 0.046 0.000 1.143 10 Y CA 0.574 58.699 58.100 0.042 0.000 1.135 10 Y CB -0.869 37.605 38.460 0.024 0.000 0.980 10 Y HN 0.116 nan 8.280 nan 0.000 0.499 11 L N 0.438 121.626 121.223 -0.057 0.000 2.079 11 L HA -0.269 4.071 4.340 0.000 0.000 0.210 11 L C 2.591 179.332 176.870 -0.214 0.000 1.081 11 L CA 2.026 56.744 54.840 -0.204 0.000 0.752 11 L CB -0.496 41.572 42.059 0.016 0.000 0.896 11 L HN 0.286 nan 8.230 nan 0.000 0.433 12 K N -0.857 119.515 120.400 -0.045 0.000 2.063 12 K HA -0.233 4.087 4.320 0.000 0.000 0.208 12 K C 2.257 178.812 176.600 -0.075 0.000 1.048 12 K CA 1.816 58.084 56.287 -0.031 0.000 0.928 12 K CB -0.106 32.434 32.500 0.067 0.000 0.713 12 K HN 0.170 nan 8.250 nan 0.000 0.442 13 S N 0.414 116.081 115.700 -0.055 0.000 2.383 13 S HA -0.069 4.401 4.470 0.000 0.000 0.227 13 S C 1.875 176.409 174.600 -0.111 0.000 1.026 13 S CA 1.019 59.193 58.200 -0.043 0.000 0.981 13 S CB -0.208 63.013 63.200 0.035 0.000 0.818 13 S HN 0.337 nan 8.310 nan 0.000 0.472 14 I N 1.016 121.450 120.570 -0.227 0.000 2.226 14 I HA -0.175 3.995 4.170 0.000 0.000 0.245 14 I C 2.376 178.392 176.117 -0.169 0.000 1.100 14 I CA 1.096 62.254 61.300 -0.238 0.000 1.374 14 I CB -0.199 37.579 38.000 -0.369 0.000 1.057 14 I HN 0.367 nan 8.210 nan 0.000 0.413 15 M N -0.502 118.956 119.600 -0.236 0.000 2.357 15 M HA 0.057 4.537 4.480 0.000 0.000 0.266 15 M C 0.457 176.717 176.300 -0.066 0.000 1.095 15 M CA 1.139 56.309 55.300 -0.217 0.000 1.156 15 M CB -0.346 31.894 32.600 -0.600 0.000 1.365 15 M HN 0.061 nan 8.290 nan 0.000 0.447 16 L N 0.285 121.466 121.223 -0.071 0.000 2.581 16 L HA 0.278 4.618 4.340 0.000 0.000 0.241 16 L C -1.769 175.102 176.870 0.001 0.000 1.265 16 L CA -1.099 53.740 54.840 -0.001 0.000 0.954 16 L CB 0.520 42.566 42.059 -0.022 0.000 1.269 16 L HN -0.075 nan 8.230 nan 0.000 0.475 17 P HA -0.173 nan 4.420 nan 0.000 0.219 17 P C 1.448 178.742 177.300 -0.011 0.000 1.146 17 P CA 0.850 63.936 63.100 -0.025 0.000 0.808 17 P CB 0.512 32.179 31.700 -0.055 0.000 0.779 18 E N -0.924 119.281 120.200 0.008 0.000 2.160 18 E HA -0.168 4.182 4.350 0.000 0.000 0.195 18 E C 1.768 178.374 176.600 0.010 0.000 0.991 18 E CA 1.556 57.962 56.400 0.010 0.000 0.810 18 E CB -0.796 28.918 29.700 0.024 0.000 0.742 18 E HN 0.095 nan 8.360 nan 0.000 0.466 19 T N -0.500 114.061 114.554 0.011 0.000 2.699 19 T HA -0.006 4.344 4.350 0.000 0.000 0.268 19 T C 0.740 175.452 174.700 0.020 0.000 1.036 19 T CA 1.206 63.316 62.100 0.015 0.000 1.147 19 T CB -0.325 68.553 68.868 0.017 0.000 0.862 19 T HN 0.517 nan 8.240 nan 0.000 0.446 20 G N 0.529 109.340 108.800 0.019 0.000 2.354 20 G HA2 0.189 4.149 3.960 0.000 0.000 0.582 20 G HA3 0.189 4.149 3.960 0.000 0.000 0.582 20 G C -3.376 171.546 174.900 0.036 0.000 1.316 20 G CA -1.246 43.871 45.100 0.029 0.000 0.995 20 G HN 0.076 nan 8.290 nan 0.000 0.573 21 P HA 0.585 nan 4.420 nan 0.000 0.277 21 P C -0.405 176.952 177.300 0.094 0.000 1.240 21 P CA 0.260 63.401 63.100 0.069 0.000 0.798 21 P CB 1.608 33.357 31.700 0.082 0.000 0.979 22 A N 1.562 124.458 122.820 0.126 0.000 2.398 22 A HA 0.566 4.886 4.320 0.000 0.000 0.301 22 A C -0.281 177.398 177.584 0.157 0.000 1.041 22 A CA -0.499 51.628 52.037 0.150 0.000 0.711 22 A CB 0.740 19.847 19.000 0.179 0.000 1.240 22 A HN 0.419 nan 8.150 nan 0.000 0.420 23 S N 1.474 117.266 115.700 0.153 0.000 2.558 23 S HA 0.212 4.682 4.470 0.000 0.000 0.291 23 S C 0.326 174.899 174.600 -0.044 0.000 1.306 23 S CA 0.098 58.383 58.200 0.142 0.000 1.056 23 S CB -0.024 63.339 63.200 0.272 0.000 0.836 23 S HN 0.499 nan 8.310 nan 0.000 0.504 24 I N 3.820 124.286 120.570 -0.173 0.000 2.379 24 I HA 0.174 4.344 4.170 0.000 0.000 0.290 24 I C -1.909 173.987 176.117 -0.369 0.000 1.063 24 I CA -1.952 59.071 61.300 -0.462 0.000 1.351 24 I CB 0.542 38.339 38.000 -0.338 0.000 1.410 24 I HN 0.402 nan 8.210 nan 0.000 0.505 25 P HA 0.046 nan 4.420 nan 0.000 0.246 25 P C -0.854 176.306 177.300 -0.234 0.000 1.686 25 P CA 0.017 62.951 63.100 -0.276 0.000 0.867 25 P CB -0.430 31.109 31.700 -0.267 0.000 1.733 26 D N -1.848 118.434 120.400 -0.196 0.000 2.570 26 D HA 0.116 4.756 4.640 0.000 0.000 0.266 26 D C 0.512 176.780 176.300 -0.053 0.000 1.182 26 D CA -0.431 53.492 54.000 -0.128 0.000 1.088 26 D CB -0.075 40.663 40.800 -0.103 0.000 1.186 26 D HN -0.242 nan 8.370 nan 0.000 0.618 27 D N -0.873 119.513 120.400 -0.024 0.000 2.340 27 D HA 0.111 4.751 4.640 0.000 0.000 0.220 27 D C 0.441 176.752 176.300 0.019 0.000 1.039 27 D CA 0.327 54.325 54.000 -0.003 0.000 0.866 27 D CB 0.368 41.170 40.800 0.003 0.000 0.913 27 D HN 0.360 nan 8.370 nan 0.000 0.523 28 I N 2.239 122.827 120.570 0.031 0.000 2.410 28 I HA 0.017 4.187 4.170 0.000 0.000 0.288 28 I C 0.129 176.328 176.117 0.137 0.000 1.106 28 I CA -0.075 61.274 61.300 0.082 0.000 1.389 28 I CB -0.290 37.758 38.000 0.080 0.000 1.561 28 I HN -0.213 nan 8.210 nan 0.000 0.605 29 T N -0.521 114.099 114.554 0.111 0.000 3.176 29 T HA 0.353 4.703 4.350 0.000 0.000 0.301 29 T C 0.098 174.960 174.700 0.270 0.000 1.115 29 T CA -0.563 61.642 62.100 0.175 0.000 1.027 29 T CB 0.106 69.016 68.868 0.070 0.000 1.063 29 T HN 0.350 nan 8.240 nan 0.000 0.669 30 E N 1.974 122.368 120.200 0.323 0.000 2.227 30 E HA 0.359 4.709 4.350 0.000 0.000 0.268 30 E C 0.028 176.817 176.600 0.315 0.000 0.990 30 E CA -1.136 55.409 56.400 0.241 0.000 0.856 30 E CB 1.639 31.275 29.700 -0.107 0.000 1.159 30 E HN 0.463 nan 8.360 nan 0.000 0.401 31 R N 2.360 122.882 120.500 0.037 0.000 2.449 31 R HA 0.065 4.405 4.340 0.000 0.000 0.296 31 R C 0.188 176.490 176.300 0.003 0.000 1.047 31 R CA 0.460 56.459 56.100 -0.170 0.000 1.018 31 R CB 0.061 30.126 30.300 -0.392 0.000 0.962 31 R HN 0.582 nan 8.270 nan 0.000 0.428 32 H N 0.968 120.020 119.070 -0.029 0.000 3.015 32 H HA 0.446 5.002 4.556 0.000 0.000 0.282 32 H C -1.017 174.350 175.328 0.065 0.000 1.508 32 H CA -0.920 55.153 56.048 0.042 0.000 1.209 32 H CB 1.106 30.959 29.762 0.153 0.000 1.869 32 H HN 0.184 nan 8.280 nan 0.000 0.591 33 I N 1.027 121.742 120.570 0.241 0.000 2.785 33 I HA 0.297 4.467 4.170 0.000 0.000 0.302 33 I C -0.737 175.519 176.117 0.232 0.000 1.069 33 I CA -0.924 60.471 61.300 0.158 0.000 1.045 33 I CB 1.988 40.101 38.000 0.188 0.000 1.236 33 I HN 0.367 nan 8.210 nan 0.000 0.429 34 L N 4.981 126.296 121.223 0.153 0.000 2.313 34 L HA 0.516 4.856 4.340 0.000 0.000 0.283 34 L C -0.224 176.699 176.870 0.088 0.000 1.013 34 L CA -0.352 54.576 54.840 0.147 0.000 0.816 34 L CB 1.139 43.284 42.059 0.143 0.000 1.236 34 L HN 0.520 nan 8.230 nan 0.000 0.419 35 K N 3.059 123.503 120.400 0.073 0.000 2.501 35 K HA 0.469 4.789 4.320 0.000 0.000 0.252 35 K C -1.341 175.327 176.600 0.114 0.000 0.934 35 K CA -0.644 55.679 56.287 0.059 0.000 0.797 35 K CB 1.978 34.455 32.500 -0.039 0.000 1.270 35 K HN 0.614 nan 8.250 nan 0.000 0.431 36 Q N 2.472 122.329 119.800 0.094 0.000 2.245 36 Q HA 0.229 4.569 4.340 0.000 0.000 0.256 36 Q C -1.103 174.960 176.000 0.105 0.000 0.942 36 Q CA -0.580 55.281 55.803 0.096 0.000 0.896 36 Q CB 1.538 30.309 28.738 0.055 0.000 1.272 36 Q HN 0.528 nan 8.270 nan 0.000 0.442 37 E N 2.149 122.426 120.200 0.130 0.000 2.234 37 E HA 0.300 4.650 4.350 0.000 0.000 0.266 37 E C -1.273 175.362 176.600 0.060 0.000 0.877 37 E CA -0.410 56.061 56.400 0.118 0.000 0.758 37 E CB 2.100 31.935 29.700 0.226 0.000 1.170 37 E HN 0.708 nan 8.360 nan 0.000 0.415 38 T N -0.531 114.039 114.554 0.027 0.000 2.771 38 T HA 0.609 4.959 4.350 0.000 0.000 0.281 38 T C -0.017 174.663 174.700 -0.033 0.000 0.982 38 T CA -0.820 61.276 62.100 -0.007 0.000 0.978 38 T CB 1.032 69.892 68.868 -0.013 0.000 0.930 38 T HN 0.112 nan 8.240 nan 0.000 0.447 39 S N 2.314 117.983 115.700 -0.051 0.000 2.478 39 S HA 0.660 5.130 4.470 0.000 0.000 0.312 39 S C -0.404 174.090 174.600 -0.177 0.000 1.094 39 S CA -0.903 57.228 58.200 -0.116 0.000 1.081 39 S CB 1.413 64.613 63.200 -0.001 0.000 1.007 39 S HN 0.741 nan 8.310 nan 0.000 0.475 40 S N 2.417 117.903 115.700 -0.357 0.000 2.519 40 S HA 0.587 5.057 4.470 0.000 0.000 0.309 40 S C -1.439 172.881 174.600 -0.467 0.000 1.100 40 S CA -0.549 57.486 58.200 -0.274 0.000 1.059 40 S CB 0.497 63.599 63.200 -0.164 0.000 1.008 40 S HN 0.682 nan 8.310 nan 0.000 0.478 41 Y N 1.851 122.162 120.300 0.018 0.000 2.331 41 Y HA 0.363 4.913 4.550 0.000 0.000 0.326 41 Y C -0.138 175.745 175.900 -0.029 0.000 1.020 41 Y CA -0.974 57.128 58.100 0.002 0.000 1.136 41 Y CB 1.477 39.944 38.460 0.012 0.000 1.157 41 Y HN 0.516 nan 8.280 nan 0.000 0.444 42 N N 5.599 124.383 118.700 0.139 0.000 2.609 42 N HA 0.362 5.102 4.740 0.000 0.000 0.234 42 N C -1.085 174.435 175.510 0.017 0.000 1.001 42 N CA -0.220 52.858 53.050 0.047 0.000 0.926 42 N CB 1.185 39.689 38.487 0.028 0.000 1.130 42 N HN 0.566 nan 8.380 nan 0.000 0.510 43 L N 0.902 122.089 121.223 -0.061 0.000 2.334 43 L HA 0.390 4.730 4.340 0.000 0.000 0.277 43 L C 0.894 177.720 176.870 -0.073 0.000 1.075 43 L CA -0.576 54.192 54.840 -0.120 0.000 0.804 43 L CB 1.272 43.099 42.059 -0.386 0.000 1.174 43 L HN 0.172 nan 8.230 nan 0.000 0.438 44 E N 1.582 121.781 120.200 -0.000 0.000 2.216 44 E HA 0.352 4.702 4.350 0.000 0.000 0.279 44 E C -1.013 175.638 176.600 0.086 0.000 0.997 44 E CA -0.662 55.754 56.400 0.027 0.000 0.817 44 E CB 2.435 32.155 29.700 0.034 0.000 1.096 44 E HN 0.262 nan 8.360 nan 0.000 0.393 45 V N 2.626 122.584 119.914 0.073 0.000 2.546 45 V HA 0.092 4.212 4.120 0.000 0.000 0.284 45 V C 0.764 176.942 176.094 0.139 0.000 1.050 45 V CA -0.537 61.856 62.300 0.156 0.000 0.981 45 V CB 1.169 33.071 31.823 0.130 0.000 0.990 45 V HN 0.778 nan 8.190 nan 0.000 0.474 46 S N 2.846 118.646 115.700 0.168 0.000 2.640 46 S HA 0.175 4.645 4.470 0.000 0.000 0.262 46 S C 0.960 175.618 174.600 0.096 0.000 1.232 46 S CA -0.163 58.103 58.200 0.110 0.000 0.988 46 S CB 0.562 63.823 63.200 0.101 0.000 1.034 46 S HN 0.710 nan 8.310 nan 0.000 0.569 47 E N 0.977 121.218 120.200 0.069 0.000 2.160 47 E HA -0.118 4.232 4.350 0.000 0.000 0.195 47 E C 2.193 178.825 176.600 0.054 0.000 0.991 47 E CA 1.592 58.023 56.400 0.052 0.000 0.810 47 E CB -0.503 29.219 29.700 0.037 0.000 0.742 47 E HN 0.779 nan 8.360 nan 0.000 0.466 48 S N -0.461 115.280 115.700 0.069 0.000 2.481 48 S HA 0.035 4.505 4.470 0.000 0.000 0.231 48 S C 1.895 176.527 174.600 0.053 0.000 0.996 48 S CA 0.427 58.658 58.200 0.052 0.000 0.942 48 S CB -0.415 62.833 63.200 0.080 0.000 0.768 48 S HN 0.435 nan 8.310 nan 0.000 0.520 49 G N 0.241 109.107 108.800 0.110 0.000 2.187 49 G HA2 -0.255 3.705 3.960 0.000 0.000 0.261 49 G HA3 -0.255 3.705 3.960 0.000 0.000 0.261 49 G C 0.134 175.146 174.900 0.187 0.000 1.000 49 G CA 0.530 45.722 45.100 0.153 0.000 0.718 49 G HN 0.694 nan 8.290 nan 0.000 0.519 50 S N -1.064 114.712 115.700 0.127 0.000 2.648 50 S HA 0.943 5.413 4.470 0.000 0.000 0.305 50 S C 0.391 174.898 174.600 -0.154 0.000 1.094 50 S CA 0.217 58.404 58.200 -0.021 0.000 0.983 50 S CB 2.216 65.363 63.200 -0.088 0.000 1.101 50 S HN 1.765 nan 8.310 nan 0.000 0.514 51 G N -0.068 108.388 108.800 -0.574 0.000 2.387 51 G HA2 0.481 4.441 3.960 0.000 0.000 0.294 51 G HA3 0.481 4.441 3.960 0.000 0.000 0.294 51 G C -2.189 172.435 174.900 -0.460 0.000 1.509 51 G CA -0.467 44.235 45.100 -0.664 0.000 0.806 51 G HN 0.671 nan 8.290 nan 0.000 0.546 52 V N 0.489 120.327 119.914 -0.128 0.000 2.656 52 V HA 0.681 4.801 4.120 0.000 0.000 0.307 52 V C -0.827 175.391 176.094 0.206 0.000 1.051 52 V CA -0.854 61.463 62.300 0.027 0.000 0.893 52 V CB 1.687 33.451 31.823 -0.098 0.000 0.999 52 V HN 0.723 nan 8.190 nan 0.000 0.426 53 L N 5.388 126.728 121.223 0.195 0.000 2.305 53 L HA 0.636 4.976 4.340 0.000 0.000 0.284 53 L C -0.415 176.458 176.870 0.005 0.000 1.013 53 L CA -0.078 54.861 54.840 0.165 0.000 0.819 53 L CB 1.751 43.894 42.059 0.141 0.000 1.227 53 L HN 0.472 nan 8.230 nan 0.000 0.417 54 V N 4.609 124.512 119.914 -0.019 0.000 2.334 54 V HA 0.368 4.488 4.120 0.000 0.000 0.281 54 V C -0.267 175.598 176.094 -0.380 0.000 1.016 54 V CA -0.568 61.611 62.300 -0.202 0.000 0.832 54 V CB 1.147 32.873 31.823 -0.162 0.000 0.999 54 V HN 0.835 nan 8.190 nan 0.000 0.439 55 C N 4.966 123.980 119.300 -0.477 0.000 2.366 55 C HA 0.620 5.080 4.460 0.000 0.000 0.345 55 C C 0.104 174.793 174.990 -0.502 0.000 1.209 55 C CA -0.699 58.021 59.018 -0.496 0.000 2.050 55 C CB 0.519 27.783 27.740 -0.793 0.000 2.359 55 C HN 0.763 nan 8.230 nan 0.000 0.527 56 F N 2.103 122.151 119.950 0.163 0.000 2.438 56 F HA 0.288 4.815 4.527 0.000 0.000 0.315 56 F C -1.196 174.732 175.800 0.214 0.000 1.258 56 F CA -1.993 56.114 58.000 0.178 0.000 1.180 56 F CB 0.054 39.172 39.000 0.198 0.000 1.412 56 F HN 0.472 nan 8.300 nan 0.000 0.544 57 P HA -0.173 nan 4.420 nan 0.000 0.218 57 P C 1.453 178.870 177.300 0.196 0.000 1.146 57 P CA 1.443 64.740 63.100 0.328 0.000 0.820 57 P CB 0.296 32.130 31.700 0.223 0.000 0.778 58 G N -1.063 107.839 108.800 0.168 0.000 3.126 58 G HA2 0.333 4.293 3.960 0.000 0.000 0.224 58 G HA3 0.333 4.293 3.960 0.000 0.000 0.224 58 G C 0.518 175.476 174.900 0.096 0.000 1.142 58 G CA 0.191 45.347 45.100 0.093 0.000 0.759 58 G HN 0.433 nan 8.290 nan 0.000 0.550 59 A N 1.211 124.127 122.820 0.160 0.000 2.454 59 A HA 0.540 4.860 4.320 0.000 0.000 0.260 59 A C -0.898 176.761 177.584 0.124 0.000 1.106 59 A CA -0.892 51.227 52.037 0.137 0.000 0.780 59 A CB 0.963 20.061 19.000 0.164 0.000 1.044 59 A HN 0.104 nan 8.150 nan 0.000 0.498 60 P HA 0.025 nan 4.420 nan 0.000 0.222 60 P C 1.179 178.614 177.300 0.225 0.000 1.153 60 P CA 1.122 64.329 63.100 0.178 0.000 0.798 60 P CB 0.084 31.849 31.700 0.108 0.000 0.796 61 G N 0.105 108.974 108.800 0.114 0.000 2.527 61 G HA2 0.125 4.085 3.960 0.000 0.000 0.279 61 G HA3 0.125 4.085 3.960 0.000 0.000 0.279 61 G C 0.718 175.673 174.900 0.092 0.000 1.374 61 G CA 0.294 45.424 45.100 0.050 0.000 1.053 61 G HN 0.182 nan 8.290 nan 0.000 0.539 62 S N -1.582 114.130 115.700 0.019 0.000 2.554 62 S HA 0.255 4.725 4.470 0.000 0.000 0.226 62 S C 0.747 175.389 174.600 0.070 0.000 0.980 62 S CA -0.366 57.865 58.200 0.051 0.000 0.939 62 S CB 0.391 63.587 63.200 -0.006 0.000 0.832 62 S HN 0.416 nan 8.310 nan 0.000 0.486 63 R N 2.088 122.597 120.500 0.014 0.000 2.233 63 R HA 0.418 4.758 4.340 0.000 0.000 0.334 63 R C 0.716 177.128 176.300 0.186 0.000 1.037 63 R CA -0.177 55.944 56.100 0.036 0.000 0.920 63 R CB 0.387 30.530 30.300 -0.261 0.000 1.137 63 R HN 0.531 nan 8.270 nan 0.000 0.492 64 I N -1.713 119.084 120.570 0.378 0.000 4.018 64 I HA 0.438 4.608 4.170 0.000 0.000 0.337 64 I C 0.503 177.093 176.117 0.789 0.000 1.327 64 I CA -0.212 61.407 61.300 0.533 0.000 1.100 64 I CB 0.956 39.204 38.000 0.415 0.000 1.025 64 I HN 0.486 nan 8.210 nan 0.000 0.396 65 G N 1.026 110.290 108.800 0.773 0.000 2.619 65 G HA2 0.769 4.729 3.960 0.000 0.000 0.305 65 G HA3 0.769 4.729 3.960 0.000 0.000 0.305 65 G C -2.050 173.226 174.900 0.626 0.000 1.330 65 G CA -0.254 45.216 45.100 0.617 0.000 0.789 65 G HN 0.468 nan 8.290 nan 0.000 0.487 66 A N -0.399 122.615 122.820 0.325 0.000 2.555 66 A HA 0.682 5.002 4.320 0.000 0.000 0.297 66 A C -1.493 176.169 177.584 0.130 0.000 1.060 66 A CA -0.498 51.661 52.037 0.203 0.000 0.710 66 A CB 1.085 20.239 19.000 0.257 0.000 1.282 66 A HN 1.152 nan 8.150 nan 0.000 0.399 67 H N 1.844 120.790 119.070 -0.206 0.000 2.466 67 H HA 0.668 5.224 4.556 0.000 0.000 0.338 67 H C -1.641 173.484 175.328 -0.339 0.000 1.091 67 H CA -0.271 55.673 56.048 -0.172 0.000 1.207 67 H CB 0.872 30.512 29.762 -0.204 0.000 1.466 67 H HN 0.625 nan 8.280 nan 0.000 0.493 68 Y N 2.935 122.956 120.300 -0.465 0.000 2.509 68 Y HA 0.443 4.993 4.550 0.000 0.000 0.341 68 Y C 0.184 175.690 175.900 -0.656 0.000 1.038 68 Y CA -0.843 56.945 58.100 -0.519 0.000 1.089 68 Y CB 1.685 39.926 38.460 -0.364 0.000 1.241 68 Y HN 0.489 nan 8.280 nan 0.000 0.468 69 R N 0.823 121.098 120.500 -0.376 0.000 2.803 69 R HA 0.346 4.686 4.340 0.000 0.000 0.276 69 R C -1.759 174.399 176.300 -0.237 0.000 0.978 69 R CA -0.953 54.997 56.100 -0.249 0.000 0.939 69 R CB 1.759 31.971 30.300 -0.146 0.000 1.179 69 R HN 0.688 nan 8.270 nan 0.000 0.472 70 W N 2.805 124.054 121.300 -0.085 0.000 2.316 70 W HA 0.148 4.808 4.660 0.000 0.000 0.311 70 W C 0.471 176.967 176.519 -0.038 0.000 1.217 70 W CA -0.395 56.912 57.345 -0.064 0.000 1.199 70 W CB 0.579 29.987 29.460 -0.086 0.000 1.202 70 W HN 0.540 nan 8.180 nan 0.000 0.528 71 N N 1.749 120.570 118.700 0.202 0.000 2.453 71 N HA 0.109 4.849 4.740 0.000 0.000 0.253 71 N C 0.935 176.522 175.510 0.128 0.000 1.252 71 N CA 0.306 53.430 53.050 0.124 0.000 0.917 71 N CB 0.504 39.041 38.487 0.084 0.000 1.117 71 N HN 0.564 nan 8.380 nan 0.000 0.442 72 A N 1.059 123.926 122.820 0.078 0.000 2.093 72 A HA -0.287 4.033 4.320 0.000 0.000 0.222 72 A C 1.751 179.356 177.584 0.035 0.000 1.162 72 A CA 1.808 53.876 52.037 0.052 0.000 0.655 72 A CB -0.793 18.227 19.000 0.034 0.000 0.805 72 A HN 0.794 nan 8.150 nan 0.000 0.461 73 N N -0.676 118.053 118.700 0.048 0.000 2.336 73 N HA -0.020 4.720 4.740 0.000 0.000 0.189 73 N C 0.043 175.567 175.510 0.022 0.000 1.113 73 N CA 0.403 53.470 53.050 0.027 0.000 0.858 73 N CB -0.141 38.365 38.487 0.031 0.000 0.970 73 N HN 0.372 nan 8.380 nan 0.000 0.471 74 Q N -1.132 118.703 119.800 0.058 0.000 2.480 74 Q HA -0.205 4.135 4.340 0.000 0.000 0.265 74 Q C 0.426 176.498 176.000 0.120 0.000 1.072 74 Q CA 1.122 56.929 55.803 0.006 0.000 1.018 74 Q CB -2.528 26.072 28.738 -0.231 0.000 1.433 74 Q HN 0.346 nan 8.270 nan 0.000 0.513 75 T N -1.585 113.084 114.554 0.192 0.000 2.852 75 T HA 0.218 4.569 4.350 0.000 0.000 0.256 75 T C 0.853 175.695 174.700 0.237 0.000 1.038 75 T CA 1.251 63.447 62.100 0.159 0.000 1.141 75 T CB 0.313 69.235 68.868 0.090 0.000 0.869 75 T HN 0.554 nan 8.240 nan 0.000 0.439 76 G N -0.435 108.511 108.800 0.242 0.000 2.749 76 G HA2 0.650 4.610 3.960 0.000 0.000 0.300 76 G HA3 0.650 4.610 3.960 0.000 0.000 0.300 76 G C -1.827 172.995 174.900 -0.129 0.000 1.352 76 G CA -0.858 44.288 45.100 0.077 0.000 0.789 76 G HN 0.229 nan 8.290 nan 0.000 0.509 77 L N -0.077 120.953 121.223 -0.321 0.000 2.352 77 L HA 0.587 4.927 4.340 0.000 0.000 0.269 77 L C -0.286 176.511 176.870 -0.121 0.000 1.034 77 L CA -0.701 53.903 54.840 -0.393 0.000 0.806 77 L CB 1.918 43.671 42.059 -0.510 0.000 1.244 77 L HN 0.499 nan 8.230 nan 0.000 0.447 78 E N 1.641 121.781 120.200 -0.101 0.000 2.220 78 E HA 0.222 4.572 4.350 0.000 0.000 0.256 78 E C -1.209 175.314 176.600 -0.127 0.000 0.881 78 E CA -0.621 55.742 56.400 -0.060 0.000 0.766 78 E CB 2.079 31.737 29.700 -0.070 0.000 1.187 78 E HN 0.271 nan 8.360 nan 0.000 0.419 79 F N 3.142 122.921 119.950 -0.284 0.000 2.578 79 F HA -0.033 4.494 4.527 0.000 0.000 0.376 79 F C 0.889 176.427 175.800 -0.436 0.000 1.085 79 F CA 0.620 58.258 58.000 -0.602 0.000 1.260 79 F CB 0.664 39.323 39.000 -0.568 0.000 1.095 79 F HN 0.510 nan 8.300 nan 0.000 0.573 80 D N 2.558 122.164 120.400 -1.324 0.000 2.584 80 D HA 0.103 4.743 4.640 0.000 0.000 0.254 80 D C -0.550 175.025 176.300 -1.209 0.000 1.085 80 D CA 1.085 54.526 54.000 -0.931 0.000 0.971 80 D CB 0.224 40.699 40.800 -0.542 0.000 1.103 80 D HN 0.705 nan 8.370 nan 0.000 0.453 81 Q N -2.128 116.821 119.800 -1.419 0.000 2.702 81 Q HA 0.295 4.635 4.340 0.000 0.000 0.289 81 Q C -1.503 174.230 176.000 -0.445 0.000 0.923 81 Q CA -1.037 54.289 55.803 -0.795 0.000 0.787 81 Q CB 0.393 28.951 28.738 -0.301 0.000 1.476 81 Q HN 0.119 nan 8.270 nan 0.000 0.402 82 W N 1.054 122.386 121.300 0.054 0.000 2.150 82 W HA 0.421 5.081 4.660 0.000 0.000 0.341 82 W C -0.187 176.298 176.519 -0.056 0.000 1.276 82 W CA -0.448 56.975 57.345 0.129 0.000 1.238 82 W CB 0.626 30.192 29.460 0.177 0.000 1.128 82 W HN 0.359 nan 8.180 nan 0.000 0.581 83 L N 3.263 124.653 121.223 0.278 0.000 2.264 83 L HA 0.317 4.657 4.340 0.000 0.000 0.287 83 L C 0.078 177.205 176.870 0.430 0.000 1.039 83 L CA -0.295 54.599 54.840 0.090 0.000 0.829 83 L CB 0.281 42.420 42.059 0.134 0.000 1.211 83 L HN 0.535 nan 8.230 nan 0.000 0.427 84 E N 1.196 121.721 120.200 0.541 0.000 2.390 84 E HA 0.476 4.826 4.350 0.000 0.000 0.249 84 E C -0.524 176.271 176.600 0.326 0.000 0.981 84 E CA -0.785 55.842 56.400 0.378 0.000 0.860 84 E CB 1.523 31.378 29.700 0.257 0.000 1.278 84 E HN 0.400 nan 8.360 nan 0.000 0.416 85 T N 0.077 114.740 114.554 0.181 0.000 2.882 85 T HA 0.045 4.395 4.350 0.000 0.000 0.287 85 T C 1.339 176.068 174.700 0.048 0.000 0.992 85 T CA -0.275 61.888 62.100 0.104 0.000 1.076 85 T CB 1.383 70.304 68.868 0.088 0.000 0.961 85 T HN 0.604 nan 8.240 nan 0.000 0.490 86 S N 1.658 117.355 115.700 -0.006 0.000 2.389 86 S HA -0.227 4.243 4.470 0.000 0.000 0.231 86 S C 0.790 175.393 174.600 0.006 0.000 1.052 86 S CA 1.014 59.199 58.200 -0.024 0.000 1.053 86 S CB -0.421 62.757 63.200 -0.037 0.000 0.886 86 S HN 0.777 nan 8.310 nan 0.000 0.456 87 Q N 1.043 120.852 119.800 0.015 0.000 2.256 87 Q HA 0.326 4.666 4.340 0.000 0.000 0.257 87 Q C -1.700 174.309 176.000 0.014 0.000 0.936 87 Q CA -0.694 55.120 55.803 0.018 0.000 0.903 87 Q CB 1.233 29.989 28.738 0.030 0.000 1.263 87 Q HN 0.209 nan 8.270 nan 0.000 0.440 88 D N 3.899 124.306 120.400 0.011 0.000 2.374 88 D HA 0.078 4.718 4.640 0.000 0.000 0.240 88 D C 0.798 177.103 176.300 0.009 0.000 1.229 88 D CA 0.198 54.199 54.000 0.000 0.000 0.895 88 D CB 0.696 41.492 40.800 -0.006 0.000 1.046 88 D HN 0.655 nan 8.370 nan 0.000 0.498 89 L N 3.606 124.827 121.223 -0.003 0.000 2.201 89 L HA -0.168 4.172 4.340 0.000 0.000 0.212 89 L C 2.226 179.159 176.870 0.105 0.000 1.105 89 L CA 0.926 55.802 54.840 0.059 0.000 0.775 89 L CB -0.234 41.757 42.059 -0.112 0.000 0.913 89 L HN 0.453 nan 8.230 nan 0.000 0.440 90 K N 0.025 120.434 120.400 0.015 0.000 2.555 90 K HA -0.122 4.198 4.320 0.000 0.000 0.193 90 K C 1.470 178.051 176.600 -0.031 0.000 1.032 90 K CA 0.808 57.090 56.287 -0.008 0.000 1.004 90 K CB -0.077 32.398 32.500 -0.042 0.000 0.804 90 K HN 0.277 nan 8.250 nan 0.000 0.496 91 K N 0.106 120.487 120.400 -0.033 0.000 2.361 91 K HA 0.123 4.443 4.320 0.000 0.000 0.196 91 K C 1.482 178.003 176.600 -0.133 0.000 1.039 91 K CA 0.679 56.926 56.287 -0.067 0.000 1.001 91 K CB 0.525 32.995 32.500 -0.051 0.000 0.795 91 K HN 0.272 nan 8.250 nan 0.000 0.495 92 A N 0.101 122.805 122.820 -0.193 0.000 2.226 92 A HA 0.326 4.646 4.320 0.000 0.000 0.207 92 A C 0.007 177.081 177.584 -0.850 0.000 1.293 92 A CA -0.158 51.554 52.037 -0.541 0.000 0.968 92 A CB 0.541 19.124 19.000 -0.695 0.000 1.044 92 A HN 0.082 nan 8.150 nan 0.000 0.493 93 F N -0.803 119.118 119.950 -0.048 0.000 2.588 93 F HA 0.462 4.989 4.527 0.000 0.000 0.310 93 F C 0.598 176.358 175.800 -0.067 0.000 1.082 93 F CA -1.038 56.943 58.000 -0.032 0.000 0.929 93 F CB 1.550 40.539 39.000 -0.017 0.000 1.254 93 F HN -0.145 nan 8.300 nan 0.000 0.455 94 N N 0.324 119.087 118.700 0.105 0.000 2.414 94 N HA 0.073 4.813 4.740 0.000 0.000 0.177 94 N C -0.997 174.300 175.510 -0.355 0.000 1.062 94 N CA 0.604 53.559 53.050 -0.159 0.000 0.890 94 N CB 0.314 38.668 38.487 -0.221 0.000 1.070 94 N HN 0.454 nan 8.380 nan 0.000 0.454 95 Y N -0.799 119.589 120.300 0.147 0.000 2.524 95 Y HA 0.672 5.222 4.550 0.000 0.000 0.347 95 Y C 0.426 176.473 175.900 0.245 0.000 1.005 95 Y CA -1.138 57.069 58.100 0.177 0.000 1.025 95 Y CB 2.494 41.039 38.460 0.142 0.000 1.275 95 Y HN -0.120 nan 8.280 nan 0.000 0.460 96 G N 1.780 110.835 108.800 0.425 0.000 2.732 96 G HA2 0.718 4.678 3.960 0.000 0.000 0.296 96 G HA3 0.718 4.678 3.960 0.000 0.000 0.296 96 G C -1.844 173.117 174.900 0.101 0.000 1.448 96 G CA -1.179 44.090 45.100 0.282 0.000 0.911 96 G HN 0.519 nan 8.290 nan 0.000 0.528 97 R N -0.273 120.174 120.500 -0.087 0.000 2.854 97 R HA 0.665 5.005 4.340 0.000 0.000 0.271 97 R C -1.121 175.154 176.300 -0.041 0.000 0.996 97 R CA -0.972 55.026 56.100 -0.171 0.000 0.961 97 R CB 2.443 32.474 30.300 -0.448 0.000 1.182 97 R HN 0.393 nan 8.270 nan 0.000 0.479 98 L N 2.693 123.876 121.223 -0.067 0.000 2.264 98 L HA 0.330 4.670 4.340 0.000 0.000 0.289 98 L C 0.317 177.118 176.870 -0.116 0.000 1.044 98 L CA 0.229 54.973 54.840 -0.160 0.000 0.807 98 L CB 0.780 42.746 42.059 -0.155 0.000 1.192 98 L HN 0.745 nan 8.230 nan 0.000 0.425 99 I N 2.158 122.653 120.570 -0.125 0.000 2.235 99 I HA 0.022 4.192 4.170 0.000 0.000 0.241 99 I C 0.473 176.596 176.117 0.010 0.000 1.085 99 I CA 0.952 62.258 61.300 0.010 0.000 1.378 99 I CB -0.177 37.847 38.000 0.040 0.000 1.076 99 I HN 0.793 nan 8.210 nan 0.000 0.415 100 S N -0.135 115.510 115.700 -0.092 0.000 2.552 100 S HA 0.646 5.116 4.470 0.000 0.000 0.272 100 S C -0.722 173.791 174.600 -0.146 0.000 1.150 100 S CA -1.008 57.136 58.200 -0.092 0.000 0.849 100 S CB 2.817 65.973 63.200 -0.073 0.000 1.113 100 S HN 0.292 nan 8.310 nan 0.000 0.458 101 R N 0.579 121.007 120.500 -0.121 0.000 2.739 101 R HA 0.719 5.059 4.340 0.000 0.000 0.271 101 R C -2.166 174.051 176.300 -0.139 0.000 1.010 101 R CA -0.739 55.262 56.100 -0.165 0.000 0.897 101 R CB 1.755 31.945 30.300 -0.184 0.000 1.236 101 R HN 0.895 nan 8.270 nan 0.000 0.466 102 K N 2.900 123.164 120.400 -0.227 0.000 2.571 102 K HA 0.222 4.542 4.320 0.000 0.000 0.252 102 K C -2.041 174.419 176.600 -0.234 0.000 0.956 102 K CA -0.610 55.576 56.287 -0.168 0.000 0.822 102 K CB 1.179 33.585 32.500 -0.156 0.000 1.286 102 K HN 0.474 nan 8.250 nan 0.000 0.439 103 Y N 1.484 121.754 120.300 -0.049 0.000 2.342 103 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 103 Y C 0.163 176.034 175.900 -0.049 0.000 1.067 103 Y CA -0.609 57.482 58.100 -0.015 0.000 1.128 103 Y CB 1.341 39.813 38.460 0.020 0.000 1.200 103 Y HN 0.438 nan 8.280 nan 0.000 0.464 104 D N 4.022 124.490 120.400 0.113 0.000 2.440 104 D HA 0.404 5.044 4.640 0.000 0.000 0.239 104 D C -1.113 175.233 176.300 0.078 0.000 1.084 104 D CA -0.204 53.831 54.000 0.058 0.000 0.843 104 D CB 0.828 41.645 40.800 0.028 0.000 1.097 104 D HN 0.524 nan 8.370 nan 0.000 0.531 105 I N 4.116 124.727 120.570 0.069 0.000 2.389 105 I HA 0.293 4.463 4.170 0.000 0.000 0.288 105 I C 0.193 176.332 176.117 0.037 0.000 0.999 105 I CA -0.479 60.853 61.300 0.053 0.000 1.129 105 I CB 1.506 39.538 38.000 0.053 0.000 1.288 105 I HN 0.329 nan 8.210 nan 0.000 0.444 106 Q N 3.884 123.694 119.800 0.017 0.000 2.814 106 Q HA 0.544 4.884 4.340 0.000 0.000 0.322 106 Q C -1.313 174.678 176.000 -0.016 0.000 0.861 106 Q CA -1.098 54.712 55.803 0.011 0.000 0.773 106 Q CB 1.711 30.465 28.738 0.025 0.000 1.423 106 Q HN 0.534 nan 8.270 nan 0.000 0.495 107 S N -0.194 115.499 115.700 -0.012 0.000 2.462 107 S HA 0.431 4.901 4.470 0.000 0.000 0.294 107 S C 0.093 174.686 174.600 -0.011 0.000 1.144 107 S CA -0.080 58.105 58.200 -0.025 0.000 1.088 107 S CB 1.160 64.347 63.200 -0.021 0.000 1.009 107 S HN 0.738 nan 8.310 nan 0.000 0.484 108 S N 1.544 117.235 115.700 -0.015 0.000 2.552 108 S HA 0.302 4.772 4.470 0.000 0.000 0.246 108 S C 0.090 174.687 174.600 -0.005 0.000 1.019 108 S CA -0.607 57.590 58.200 -0.006 0.000 1.045 108 S CB -0.506 62.691 63.200 -0.005 0.000 0.784 108 S HN 0.718 nan 8.310 nan 0.000 0.453 109 T N 2.177 116.728 114.554 -0.006 0.000 2.912 109 T HA 0.745 5.095 4.350 0.000 0.000 0.288 109 T C -0.411 174.290 174.700 0.002 0.000 1.030 109 T CA -0.646 61.452 62.100 -0.002 0.000 1.020 109 T CB 1.455 70.320 68.868 -0.005 0.000 1.056 109 T HN 0.255 nan 8.240 nan 0.000 0.480 119 G N 0.662 109.474 108.800 0.021 0.000 2.352 119 G HA2 0.372 4.332 3.960 0.000 0.000 0.303 119 G HA3 0.372 4.332 3.960 0.000 0.000 0.303 119 G C -1.097 173.834 174.900 0.051 0.000 1.593 119 G CA -0.132 44.988 45.100 0.033 0.000 0.963 119 G HN 0.733 nan 8.290 nan 0.000 0.685 120 T N -1.670 112.922 114.554 0.063 0.000 2.888 120 T HA 0.865 5.215 4.350 0.000 0.000 0.288 120 T C -0.535 174.309 174.700 0.240 0.000 1.063 120 T CA -0.962 61.211 62.100 0.122 0.000 1.010 120 T CB 2.163 71.099 68.868 0.113 0.000 1.214 120 T HN 0.828 nan 8.240 nan 0.000 0.533 121 L N 1.332 122.724 121.223 0.281 0.000 2.436 121 L HA 0.567 4.907 4.340 0.000 0.000 0.268 121 L C -0.993 175.993 176.870 0.192 0.000 0.974 121 L CA -1.033 53.987 54.840 0.299 0.000 0.826 121 L CB 2.284 44.454 42.059 0.185 0.000 1.291 121 L HN 0.626 nan 8.230 nan 0.000 0.406 122 N N 1.969 120.683 118.700 0.022 0.000 2.362 122 N HA 0.801 5.541 4.740 0.000 0.000 0.298 122 N C -1.084 174.347 175.510 -0.132 0.000 1.048 122 N CA -0.297 52.599 53.050 -0.257 0.000 0.858 122 N CB 2.315 40.296 38.487 -0.844 0.000 1.218 122 N HN 0.689 nan 8.380 nan 0.000 0.488 123 A N 0.863 123.626 122.820 -0.096 0.000 2.427 123 A HA 0.894 5.214 4.320 0.000 0.000 0.298 123 A C -1.383 176.163 177.584 -0.064 0.000 1.036 123 A CA -0.598 51.403 52.037 -0.060 0.000 0.701 123 A CB 1.099 20.089 19.000 -0.018 0.000 1.250 123 A HN 0.670 nan 8.150 nan 0.000 0.412 124 A N 1.132 123.917 122.820 -0.058 0.000 2.520 124 A HA 0.782 5.102 4.320 0.000 0.000 0.298 124 A C -0.448 177.131 177.584 -0.008 0.000 1.051 124 A CA -0.384 51.630 52.037 -0.037 0.000 0.690 124 A CB 1.289 20.267 19.000 -0.036 0.000 1.281 124 A HN 0.816 nan 8.150 nan 0.000 0.402 125 T N 2.501 117.057 114.554 0.003 0.000 2.762 125 T HA 0.430 4.780 4.350 0.000 0.000 0.303 125 T C -0.705 174.041 174.700 0.076 0.000 0.977 125 T CA 0.311 62.424 62.100 0.021 0.000 0.961 125 T CB -0.552 68.309 68.868 -0.011 0.000 0.944 125 T HN 0.444 nan 8.240 nan 0.000 0.481 126 F N 3.216 123.133 119.950 -0.054 0.000 2.410 126 F HA 0.286 4.813 4.527 0.000 0.000 0.348 126 F C 0.953 176.739 175.800 -0.024 0.000 1.106 126 F CA -1.195 56.781 58.000 -0.039 0.000 1.163 126 F CB 0.839 39.814 39.000 -0.041 0.000 1.129 126 F HN 0.525 nan 8.300 nan 0.000 0.516 127 E N 4.623 124.417 120.200 -0.677 0.000 2.320 127 E HA 0.303 4.653 4.350 0.000 0.000 0.234 127 E C 0.344 176.560 176.600 -0.640 0.000 1.290 127 E CA -0.214 55.890 56.400 -0.493 0.000 1.545 127 E CB 0.057 29.571 29.700 -0.310 0.000 1.379 127 E HN 0.810 nan 8.360 nan 0.000 0.437 128 G N -0.037 108.259 108.800 -0.840 0.000 2.782 128 G HA2 0.323 4.283 3.960 0.000 0.000 0.304 128 G HA3 0.323 4.283 3.960 0.000 0.000 0.304 128 G C -0.593 174.366 174.900 0.099 0.000 1.315 128 G CA -0.574 44.293 45.100 -0.388 0.000 0.791 128 G HN 0.088 nan 8.290 nan 0.000 0.519 129 S N -0.590 115.263 115.700 0.255 0.000 2.645 129 S HA 0.221 4.691 4.470 0.000 0.000 0.266 129 S C 1.473 176.276 174.600 0.338 0.000 1.258 129 S CA -0.512 57.864 58.200 0.294 0.000 0.990 129 S CB 1.468 64.827 63.200 0.266 0.000 0.967 129 S HN 0.662 nan 8.310 nan 0.000 0.556 130 L N 2.414 123.791 121.223 0.257 0.000 2.079 130 L HA -0.103 4.237 4.340 0.000 0.000 0.210 130 L C 2.302 179.209 176.870 0.062 0.000 1.081 130 L CA 2.322 57.245 54.840 0.139 0.000 0.752 130 L CB -1.218 40.933 42.059 0.153 0.000 0.896 130 L HN 0.826 nan 8.230 nan 0.000 0.433 131 S N -1.834 113.932 115.700 0.111 0.000 2.481 131 S HA -0.095 4.375 4.470 0.000 0.000 0.231 131 S C 1.592 176.232 174.600 0.067 0.000 0.996 131 S CA 0.789 59.028 58.200 0.064 0.000 0.942 131 S CB -0.566 62.683 63.200 0.082 0.000 0.768 131 S HN 0.647 nan 8.310 nan 0.000 0.520 132 E N 0.753 121.038 120.200 0.142 0.000 2.502 132 E HA 0.172 4.522 4.350 0.000 0.000 0.194 132 E C -0.516 176.092 176.600 0.014 0.000 1.062 132 E CA -0.158 56.351 56.400 0.182 0.000 0.867 132 E CB 0.380 30.296 29.700 0.360 0.000 0.888 132 E HN 0.324 nan 8.360 nan 0.000 0.510 133 V N 2.131 121.914 119.914 -0.219 0.000 2.508 133 V HA -0.037 4.083 4.120 0.000 0.000 0.281 133 V C 1.164 177.118 176.094 -0.234 0.000 1.041 133 V CA 0.319 62.337 62.300 -0.470 0.000 1.016 133 V CB 1.234 32.757 31.823 -0.501 0.000 0.984 133 V HN 0.202 nan 8.190 nan 0.000 0.478 134 E N 2.264 122.343 120.200 -0.202 0.000 2.028 134 E HA -0.038 4.312 4.350 0.000 0.000 0.190 134 E C 0.706 177.247 176.600 -0.099 0.000 0.984 134 E CA 0.949 57.285 56.400 -0.107 0.000 0.800 134 E CB 0.168 29.825 29.700 -0.072 0.000 0.758 134 E HN 0.567 nan 8.360 nan 0.000 0.448 135 S N -1.016 114.615 115.700 -0.115 0.000 2.569 135 S HA 0.408 4.878 4.470 0.000 0.000 0.280 135 S C -0.445 174.105 174.600 -0.084 0.000 1.111 135 S CA -0.695 57.461 58.200 -0.073 0.000 0.887 135 S CB 1.130 64.307 63.200 -0.038 0.000 1.095 135 S HN 0.118 nan 8.310 nan 0.000 0.476 136 L N 2.666 123.875 121.223 -0.023 0.000 2.910 136 L HA 0.259 4.599 4.340 0.000 0.000 0.252 136 L C 0.267 177.245 176.870 0.180 0.000 1.195 136 L CA -0.067 54.775 54.840 0.003 0.000 1.003 136 L CB 0.404 42.408 42.059 -0.090 0.000 1.328 136 L HN 0.612 nan 8.230 nan 0.000 0.540 137 T N -0.840 113.796 114.554 0.137 0.000 2.946 137 T HA -0.169 4.181 4.350 0.000 0.000 0.312 137 T C 0.904 175.660 174.700 0.094 0.000 1.066 137 T CA 0.319 62.482 62.100 0.105 0.000 1.138 137 T CB 0.742 69.619 68.868 0.015 0.000 1.014 137 T HN 0.208 nan 8.240 nan 0.000 0.544 138 Y N 3.345 123.622 120.300 -0.037 0.000 2.151 138 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 138 Y C 2.141 178.020 175.900 -0.035 0.000 1.166 138 Y CA 1.839 59.919 58.100 -0.034 0.000 1.163 138 Y CB -0.132 38.275 38.460 -0.088 0.000 0.974 138 Y HN 0.607 nan 8.280 nan 0.000 0.511 139 N N -0.551 118.181 118.700 0.053 0.000 2.416 139 N HA -0.099 4.641 4.740 0.000 0.000 0.177 139 N C 1.860 177.327 175.510 -0.071 0.000 1.036 139 N CA 1.208 54.247 53.050 -0.018 0.000 0.901 139 N CB -0.248 38.271 38.487 0.053 0.000 0.976 139 N HN 0.492 nan 8.380 nan 0.000 0.444 140 S N 0.598 116.263 115.700 -0.057 0.000 2.562 140 S HA 0.129 4.599 4.470 0.000 0.000 0.221 140 S C 1.937 176.483 174.600 -0.088 0.000 0.975 140 S CA -0.078 58.086 58.200 -0.060 0.000 0.918 140 S CB -0.308 62.865 63.200 -0.045 0.000 0.772 140 S HN 0.173 nan 8.310 nan 0.000 0.531 141 L N 0.348 121.498 121.223 -0.121 0.000 2.131 141 L HA -0.014 4.326 4.340 0.000 0.000 0.210 141 L C 2.375 179.184 176.870 -0.102 0.000 1.092 141 L CA 1.031 55.793 54.840 -0.129 0.000 0.759 141 L CB -0.585 41.371 42.059 -0.170 0.000 0.903 141 L HN 0.382 nan 8.230 nan 0.000 0.435 142 M N -0.505 119.031 119.600 -0.106 0.000 2.549 142 M HA -0.068 4.412 4.480 0.000 0.000 0.260 142 M C 1.640 177.915 176.300 -0.043 0.000 1.076 142 M CA 1.004 56.259 55.300 -0.076 0.000 1.090 142 M CB -0.928 31.625 32.600 -0.077 0.000 1.418 142 M HN 0.262 nan 8.290 nan 0.000 0.486 143 S N -1.392 114.285 115.700 -0.037 0.000 2.588 143 S HA 0.327 4.797 4.470 0.000 0.000 0.245 143 S C 1.292 175.898 174.600 0.011 0.000 1.021 143 S CA -0.414 57.778 58.200 -0.014 0.000 1.006 143 S CB -0.256 62.934 63.200 -0.017 0.000 0.830 143 S HN 0.373 nan 8.310 nan 0.000 0.468 144 L N 0.816 122.052 121.223 0.022 0.000 2.446 144 L HA 0.265 4.605 4.340 0.000 0.000 0.219 144 L C 1.009 177.999 176.870 0.200 0.000 1.116 144 L CA 0.706 55.617 54.840 0.120 0.000 0.844 144 L CB 0.317 42.425 42.059 0.082 0.000 0.970 144 L HN 0.399 nan 8.230 nan 0.000 0.457 145 T N -2.552 112.053 114.554 0.085 0.000 2.885 145 T HA 0.233 4.583 4.350 0.000 0.000 0.322 145 T C 0.394 175.100 174.700 0.011 0.000 1.387 145 T CA -0.398 61.730 62.100 0.047 0.000 1.041 145 T CB 1.832 70.717 68.868 0.028 0.000 1.287 145 T HN -0.149 nan 8.240 nan 0.000 0.491 146 T N 1.719 116.271 114.554 -0.002 0.000 3.023 146 T HA 0.164 4.514 4.350 0.000 0.000 0.249 146 T C 0.734 175.420 174.700 -0.023 0.000 1.050 146 T CA -0.162 61.932 62.100 -0.011 0.000 1.088 146 T CB -0.077 68.785 68.868 -0.009 0.000 0.946 146 T HN 0.577 nan 8.240 nan 0.000 0.480 147 N N 3.774 122.456 118.700 -0.029 0.000 2.332 147 N HA -0.015 4.725 4.740 0.000 0.000 0.274 147 N C -1.735 173.745 175.510 -0.051 0.000 1.351 147 N CA -0.566 52.459 53.050 -0.041 0.000 0.875 147 N CB 0.995 39.453 38.487 -0.049 0.000 1.140 147 N HN 0.264 nan 8.380 nan 0.000 0.489 148 P HA -0.190 nan 4.420 nan 0.000 0.216 148 P C 0.733 177.979 177.300 -0.089 0.000 1.153 148 P CA 1.514 64.579 63.100 -0.059 0.000 0.858 148 P CB 0.256 31.926 31.700 -0.051 0.000 0.789 149 Q N -0.886 118.848 119.800 -0.110 0.000 2.253 149 Q HA 0.066 4.406 4.340 0.000 0.000 0.210 149 Q C 0.139 176.034 176.000 -0.175 0.000 0.907 149 Q CA 0.587 56.285 55.803 -0.176 0.000 0.948 149 Q CB -0.361 28.257 28.738 -0.201 0.000 1.033 149 Q HN 0.262 nan 8.270 nan 0.000 0.471 150 D N 1.169 121.499 120.400 -0.117 0.000 2.469 150 D HA 0.126 4.766 4.640 0.000 0.000 0.215 150 D C -0.156 176.100 176.300 -0.073 0.000 1.154 150 D CA 0.226 54.171 54.000 -0.092 0.000 0.832 150 D CB 0.689 41.451 40.800 -0.063 0.000 1.008 150 D HN 0.406 nan 8.370 nan 0.000 0.506 151 K N -1.397 118.953 120.400 -0.083 0.000 2.556 151 K HA 0.671 4.991 4.320 0.000 0.000 0.274 151 K C -1.383 175.176 176.600 -0.067 0.000 0.966 151 K CA -0.863 55.384 56.287 -0.067 0.000 0.865 151 K CB 2.368 34.834 32.500 -0.055 0.000 1.444 151 K HN -0.272 nan 8.250 nan 0.000 0.433 152 V N 2.091 121.973 119.914 -0.052 0.000 2.711 152 V HA 0.334 4.454 4.120 0.000 0.000 0.304 152 V C -1.641 174.434 176.094 -0.032 0.000 1.097 152 V CA -0.831 61.451 62.300 -0.030 0.000 0.906 152 V CB 1.961 33.782 31.823 -0.003 0.000 1.015 152 V HN 1.011 nan 8.190 nan 0.000 0.427 153 N N 3.198 121.887 118.700 -0.019 0.000 2.314 153 N HA 0.385 5.125 4.740 0.000 0.000 0.304 153 N C -0.142 175.390 175.510 0.036 0.000 1.073 153 N CA -0.743 52.295 53.050 -0.019 0.000 0.822 153 N CB 1.025 39.496 38.487 -0.027 0.000 1.280 153 N HN 0.464 nan 8.380 nan 0.000 0.489 154 N N -0.361 118.390 118.700 0.085 0.000 2.686 154 N HA -0.244 4.496 4.740 0.000 0.000 0.261 154 N C -1.056 174.515 175.510 0.102 0.000 1.001 154 N CA 0.718 53.850 53.050 0.137 0.000 0.764 154 N CB -0.764 37.792 38.487 0.114 0.000 0.898 154 N HN 0.832 nan 8.380 nan 0.000 0.544 155 Q N 0.602 120.465 119.800 0.106 0.000 2.278 155 Q HA 0.467 4.807 4.340 0.000 0.000 0.257 155 Q C -0.099 175.959 176.000 0.097 0.000 0.928 155 Q CA -0.598 55.260 55.803 0.091 0.000 0.932 155 Q CB 0.736 29.527 28.738 0.088 0.000 1.221 155 Q HN 0.363 nan 8.270 nan 0.000 0.434 156 L N 4.363 125.633 121.223 0.078 0.000 2.540 156 L HA -0.013 4.327 4.340 0.000 0.000 0.276 156 L C 1.118 178.030 176.870 0.070 0.000 1.212 156 L CA -0.435 54.446 54.840 0.068 0.000 0.893 156 L CB 0.222 42.312 42.059 0.053 0.000 1.138 156 L HN 0.633 nan 8.230 nan 0.000 0.491 157 V N 2.130 122.084 119.914 0.067 0.000 2.594 157 V HA -0.243 3.877 4.120 0.000 0.000 0.253 157 V C 2.224 178.342 176.094 0.040 0.000 1.069 157 V CA 2.239 64.573 62.300 0.057 0.000 1.082 157 V CB -0.797 31.054 31.823 0.046 0.000 0.680 157 V HN 0.997 nan 8.190 nan 0.000 0.469 158 T N -0.377 114.199 114.554 0.037 0.000 2.737 158 T HA -0.194 4.156 4.350 0.000 0.000 0.265 158 T C 1.938 176.661 174.700 0.038 0.000 1.038 158 T CA 1.442 63.560 62.100 0.031 0.000 1.144 158 T CB -0.168 68.717 68.868 0.028 0.000 0.866 158 T HN 0.479 nan 8.240 nan 0.000 0.434 159 K N 0.471 120.899 120.400 0.048 0.000 2.103 159 K HA 0.258 4.578 4.320 0.000 0.000 0.204 159 K C 1.137 177.776 176.600 0.065 0.000 1.052 159 K CA 0.527 56.848 56.287 0.056 0.000 0.945 159 K CB -0.164 32.374 32.500 0.062 0.000 0.722 159 K HN 0.476 nan 8.250 nan 0.000 0.443 160 G N 0.267 109.107 108.800 0.067 0.000 2.690 160 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 160 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 160 G C -1.037 173.916 174.900 0.088 0.000 1.277 160 G CA -0.942 44.200 45.100 0.070 0.000 0.799 160 G HN 0.007 nan 8.290 nan 0.000 0.613 161 V N 1.131 121.096 119.914 0.085 0.000 2.604 161 V HA 0.787 4.907 4.120 0.000 0.000 0.305 161 V C 0.507 176.651 176.094 0.083 0.000 1.043 161 V CA -0.313 62.045 62.300 0.098 0.000 0.888 161 V CB 2.196 34.071 31.823 0.086 0.000 0.995 161 V HN 1.066 nan 8.190 nan 0.000 0.429 162 T N 4.004 118.616 114.554 0.097 0.000 2.797 162 T HA 0.528 4.878 4.350 0.000 0.000 0.279 162 T C -0.496 174.249 174.700 0.076 0.000 0.991 162 T CA -0.285 61.809 62.100 -0.009 0.000 0.979 162 T CB 1.480 70.175 68.868 -0.289 0.000 0.943 162 T HN 0.344 nan 8.240 nan 0.000 0.444 163 V N 5.103 125.062 119.914 0.075 0.000 2.328 163 V HA 0.434 4.554 4.120 0.000 0.000 0.278 163 V C -0.384 175.805 176.094 0.158 0.000 1.021 163 V CA -0.760 61.630 62.300 0.150 0.000 0.838 163 V CB 1.074 32.969 31.823 0.121 0.000 0.999 163 V HN 0.603 nan 8.190 nan 0.000 0.447 164 L N 4.888 126.214 121.223 0.173 0.000 2.325 164 L HA 0.572 4.912 4.340 0.000 0.000 0.278 164 L C -0.021 176.929 176.870 0.133 0.000 1.023 164 L CA -0.180 54.733 54.840 0.122 0.000 0.811 164 L CB 1.743 43.941 42.059 0.233 0.000 1.249 164 L HN 0.694 nan 8.230 nan 0.000 0.431 165 N N 4.136 122.886 118.700 0.082 0.000 2.420 165 N HA 0.344 5.084 4.740 0.000 0.000 0.249 165 N C -1.404 174.119 175.510 0.021 0.000 1.033 165 N CA -0.189 52.897 53.050 0.060 0.000 0.944 165 N CB 0.361 38.875 38.487 0.045 0.000 1.113 165 N HN 0.586 nan 8.380 nan 0.000 0.502 166 L N 4.817 126.049 121.223 0.015 0.000 2.265 166 L HA 0.437 4.777 4.340 0.000 0.000 0.288 166 L C -1.745 175.082 176.870 -0.070 0.000 1.058 166 L CA -2.025 52.802 54.840 -0.022 0.000 0.809 166 L CB 0.885 42.936 42.059 -0.014 0.000 1.179 166 L HN 0.445 nan 8.230 nan 0.000 0.429 167 P HA -0.114 nan 4.420 nan 0.000 0.259 167 P C 0.173 177.313 177.300 -0.267 0.000 1.163 167 P CA 0.354 63.331 63.100 -0.205 0.000 0.760 167 P CB 0.350 31.849 31.700 -0.334 0.000 0.762 168 T N 2.565 116.990 114.554 -0.216 0.000 3.379 168 T HA 0.516 4.867 4.350 0.000 0.000 0.274 168 T C 0.312 174.867 174.700 -0.242 0.000 1.555 168 T CA 0.247 62.231 62.100 -0.192 0.000 1.297 168 T CB -1.567 67.237 68.868 -0.106 0.000 1.132 168 T HN 0.762 nan 8.240 nan 0.000 0.722 169 G N 2.222 110.768 108.800 -0.423 0.000 2.697 169 G HA2 0.082 4.042 3.960 0.000 0.000 0.686 169 G HA3 0.082 4.042 3.960 0.000 0.000 0.686 169 G C -0.958 173.632 174.900 -0.516 0.000 1.179 169 G CA -0.896 43.959 45.100 -0.408 0.000 0.765 169 G HN 0.431 nan 8.290 nan 0.000 0.649 170 F N -0.060 119.895 119.950 0.009 0.000 2.544 170 F HA 0.720 5.247 4.527 0.000 0.000 0.378 170 F C 1.318 177.106 175.800 -0.020 0.000 1.112 170 F CA 0.249 58.249 58.000 0.001 0.000 1.115 170 F CB 0.624 39.629 39.000 0.009 0.000 1.436 170 F HN 0.523 nan 8.300 nan 0.000 0.496 171 D N 0.108 120.621 120.400 0.189 0.000 2.837 171 D HA -0.184 4.456 4.640 0.000 0.000 0.230 171 D C -0.458 175.863 176.300 0.036 0.000 1.152 171 D CA 0.509 54.556 54.000 0.078 0.000 0.736 171 D CB -0.873 39.972 40.800 0.075 0.000 1.084 171 D HN 0.590 nan 8.370 nan 0.000 0.429 172 K N -0.017 120.390 120.400 0.012 0.000 2.218 172 K HA 0.567 4.887 4.320 0.000 0.000 0.276 172 K C -2.426 174.148 176.600 -0.042 0.000 1.022 172 K CA -1.448 54.830 56.287 -0.016 0.000 0.946 172 K CB 1.298 33.779 32.500 -0.032 0.000 1.000 172 K HN -0.060 nan 8.250 nan 0.000 0.468 173 P HA 0.031 nan 4.420 nan 0.000 0.279 173 P C -1.049 176.265 177.300 0.024 0.000 1.252 173 P CA -0.444 62.677 63.100 0.034 0.000 0.811 173 P CB 0.350 32.089 31.700 0.064 0.000 1.035 174 Y N 0.335 120.654 120.300 0.032 0.000 2.677 174 Y HA 0.055 4.605 4.550 0.000 0.000 0.335 174 Y C 1.158 177.156 175.900 0.162 0.000 1.162 174 Y CA 0.467 58.617 58.100 0.082 0.000 1.483 174 Y CB -0.090 38.389 38.460 0.032 0.000 1.209 174 Y HN 0.047 nan 8.280 nan 0.000 0.528 175 V N 5.123 125.197 119.914 0.267 0.000 2.834 175 V HA 0.218 4.338 4.120 0.000 0.000 0.301 175 V C 0.170 176.439 176.094 0.292 0.000 1.066 175 V CA -0.846 61.590 62.300 0.226 0.000 1.052 175 V CB 1.410 33.304 31.823 0.118 0.000 1.021 175 V HN 0.591 nan 8.190 nan 0.000 0.480 176 R N 3.978 124.584 120.500 0.175 0.000 2.248 176 R HA 0.386 4.726 4.340 0.000 0.000 0.328 176 R C -0.469 175.778 176.300 -0.087 0.000 1.067 176 R CA -0.101 55.941 56.100 -0.096 0.000 0.924 176 R CB -0.100 30.116 30.300 -0.139 0.000 1.013 176 R HN 0.628 nan 8.270 nan 0.000 0.454 177 L N 2.935 124.091 121.223 -0.110 0.000 2.476 177 L HA 0.134 4.474 4.340 0.000 0.000 0.264 177 L C 0.426 177.232 176.870 -0.106 0.000 1.224 177 L CA 0.182 54.976 54.840 -0.076 0.000 0.821 177 L CB 0.403 42.432 42.059 -0.049 0.000 1.101 177 L HN 0.596 nan 8.230 nan 0.000 0.488 178 E N 1.410 121.560 120.200 -0.084 0.000 2.127 178 E HA 0.059 4.409 4.350 0.000 0.000 0.262 178 E C -0.908 175.645 176.600 -0.078 0.000 1.144 178 E CA -0.435 55.915 56.400 -0.083 0.000 1.144 178 E CB 0.065 29.720 29.700 -0.075 0.000 1.297 178 E HN 0.443 nan 8.360 nan 0.000 0.469 179 D N 1.383 121.729 120.400 -0.090 0.000 2.344 179 D HA 0.003 4.643 4.640 0.000 0.000 0.244 179 D C 0.066 176.327 176.300 -0.064 0.000 1.134 179 D CA -0.309 53.645 54.000 -0.077 0.000 0.930 179 D CB 1.183 41.931 40.800 -0.088 0.000 1.175 179 D HN 0.206 nan 8.370 nan 0.000 0.437 180 E N -0.091 120.077 120.200 -0.054 0.000 2.266 180 E HA 0.252 4.602 4.350 0.000 0.000 0.277 180 E C -0.652 175.924 176.600 -0.041 0.000 1.018 180 E CA -0.626 55.748 56.400 -0.043 0.000 0.840 180 E CB 0.833 30.510 29.700 -0.038 0.000 1.082 180 E HN 0.436 nan 8.360 nan 0.000 0.395 181 T N 4.237 118.771 114.554 -0.033 0.000 2.922 181 T HA 0.322 4.672 4.350 0.000 0.000 0.285 181 T C -2.338 172.347 174.700 -0.024 0.000 1.005 181 T CA -1.496 60.587 62.100 -0.029 0.000 1.061 181 T CB 1.005 69.860 68.868 -0.022 0.000 1.007 181 T HN 0.428 nan 8.240 nan 0.000 0.502 182 P HA 0.094 nan 4.420 nan 0.000 0.263 182 P C -0.313 176.978 177.300 -0.015 0.000 1.175 182 P CA 0.185 63.274 63.100 -0.019 0.000 0.761 182 P CB 0.371 32.061 31.700 -0.017 0.000 0.794 183 Q N 0.552 120.343 119.800 -0.014 0.000 2.418 183 Q HA 0.670 5.010 4.340 0.000 0.000 0.276 183 Q C 0.376 176.371 176.000 -0.009 0.000 1.081 183 Q CA -1.053 54.744 55.803 -0.011 0.000 0.864 183 Q CB 1.611 30.342 28.738 -0.011 0.000 1.384 183 Q HN 0.509 nan 8.270 nan 0.000 0.467 184 G N -0.194 108.602 108.800 -0.007 0.000 2.462 184 G HA2 0.393 4.353 3.960 0.000 0.000 0.319 184 G HA3 0.393 4.353 3.960 0.000 0.000 0.319 184 G C 0.185 175.082 174.900 -0.005 0.000 1.171 184 G CA -0.493 44.604 45.100 -0.006 0.000 0.920 184 G HN 0.562 nan 8.290 nan 0.000 0.499 185 L N -0.392 120.829 121.223 -0.005 0.000 2.240 185 L HA -0.020 4.320 4.340 0.000 0.000 0.211 185 L C 2.319 179.187 176.870 -0.003 0.000 1.106 185 L CA 0.673 55.511 54.840 -0.004 0.000 0.793 185 L CB -0.004 42.053 42.059 -0.004 0.000 0.927 185 L HN 0.472 nan 8.230 nan 0.000 0.446 186 Q N -0.392 119.406 119.800 -0.003 0.000 2.387 186 Q HA 0.080 4.420 4.340 0.000 0.000 0.211 186 Q C 0.356 176.355 176.000 -0.001 0.000 0.952 186 Q CA 0.075 55.877 55.803 -0.001 0.000 0.957 186 Q CB -0.288 28.449 28.738 -0.001 0.000 1.002 186 Q HN 0.181 nan 8.270 nan 0.000 0.502 187 S N 0.447 116.145 115.700 -0.002 0.000 2.610 187 S HA 0.312 4.782 4.470 0.000 0.000 0.273 187 S C 0.372 174.972 174.600 -0.001 0.000 1.274 187 S CA -0.715 57.484 58.200 -0.002 0.000 1.023 187 S CB 0.636 63.834 63.200 -0.003 0.000 0.962 187 S HN 0.349 nan 8.310 nan 0.000 0.523 188 M N 2.653 122.253 119.600 0.000 0.000 2.235 188 M HA -0.046 4.434 4.480 0.000 0.000 0.316 188 M C 0.362 176.662 176.300 -0.000 0.000 1.035 188 M CA 0.448 55.748 55.300 0.001 0.000 1.084 188 M CB 0.053 32.654 32.600 0.002 0.000 1.529 188 M HN 0.503 nan 8.290 nan 0.000 0.440 189 N N 1.433 120.133 118.700 0.001 0.000 2.411 189 N HA 0.228 4.968 4.740 0.000 0.000 0.259 189 N C 0.699 176.210 175.510 0.001 0.000 1.103 189 N CA 0.933 53.983 53.050 0.000 0.000 0.954 189 N CB 0.969 39.457 38.487 0.001 0.000 1.085 189 N HN 0.901 nan 8.380 nan 0.000 0.485 190 G N 0.944 109.744 108.800 -0.001 0.000 2.218 190 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 190 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 190 G C 0.159 175.058 174.900 -0.002 0.000 0.994 190 G CA 0.042 45.142 45.100 -0.001 0.000 0.637 190 G HN 0.830 nan 8.290 nan 0.000 0.505 191 A N 0.707 123.526 122.820 -0.002 0.000 2.331 191 A HA 0.739 5.059 4.320 0.000 0.000 0.283 191 A C 0.359 177.939 177.584 -0.006 0.000 1.142 191 A CA 0.828 52.863 52.037 -0.003 0.000 0.812 191 A CB 0.516 19.516 19.000 -0.001 0.000 1.074 191 A HN 1.192 nan 8.150 nan 0.000 0.497 192 K N 1.741 122.136 120.400 -0.008 0.000 2.556 192 K HA 0.670 4.990 4.320 0.000 0.000 0.274 192 K C -1.247 175.345 176.600 -0.013 0.000 0.966 192 K CA -0.747 55.533 56.287 -0.012 0.000 0.865 192 K CB 1.707 34.198 32.500 -0.015 0.000 1.444 192 K HN 0.663 nan 8.250 nan 0.000 0.433 193 M N 2.387 121.978 119.600 -0.015 0.000 2.383 193 M HA 0.435 4.915 4.480 0.000 0.000 0.325 193 M C -1.455 174.832 176.300 -0.022 0.000 1.092 193 M CA -0.577 54.714 55.300 -0.015 0.000 0.961 193 M CB 1.737 34.330 32.600 -0.011 0.000 1.672 193 M HN 0.802 nan 8.290 nan 0.000 0.438 194 R N 2.944 123.429 120.500 -0.025 0.000 2.807 194 R HA 0.563 4.903 4.340 0.000 0.000 0.276 194 R C -1.227 175.052 176.300 -0.035 0.000 0.979 194 R CA -0.927 55.152 56.100 -0.035 0.000 0.928 194 R CB 1.663 31.938 30.300 -0.042 0.000 1.191 194 R HN 0.737 nan 8.270 nan 0.000 0.471 195 C N 3.306 122.578 119.300 -0.047 0.000 2.252 195 C HA 0.300 4.760 4.460 0.000 0.000 0.342 195 C C 0.860 175.816 174.990 -0.058 0.000 1.110 195 C CA -0.020 58.969 59.018 -0.047 0.000 1.581 195 C CB -1.114 26.589 27.740 -0.062 0.000 2.087 195 C HN 0.855 nan 8.230 nan 0.000 0.500 196 T N 3.038 117.570 114.554 -0.037 0.000 2.849 196 T HA 0.644 4.994 4.350 0.000 0.000 0.276 196 T C 0.404 175.089 174.700 -0.025 0.000 0.971 196 T CA -0.399 61.679 62.100 -0.037 0.000 0.949 196 T CB 1.107 69.958 68.868 -0.028 0.000 1.093 196 T HN 1.052 nan 8.240 nan 0.000 0.545 197 A N -0.014 122.793 122.820 -0.022 0.000 2.524 197 A HA 0.568 4.888 4.320 0.000 0.000 0.250 197 A C 1.145 178.736 177.584 0.013 0.000 1.078 197 A CA 0.003 52.039 52.037 -0.001 0.000 0.761 197 A CB -0.769 18.226 19.000 -0.008 0.000 1.012 197 A HN 1.386 nan 8.150 nan 0.000 0.500 198 A N 3.180 126.018 122.820 0.031 0.000 1.878 198 A HA 0.369 4.689 4.320 0.000 0.000 0.201 198 A C 0.737 178.343 177.584 0.037 0.000 1.684 198 A CA -0.080 51.977 52.037 0.033 0.000 1.113 198 A CB -0.205 18.819 19.000 0.039 0.000 1.131 198 A HN 0.694 nan 8.150 nan 0.000 0.472 199 I N 1.426 122.027 120.570 0.051 0.000 2.710 199 I HA 0.213 4.383 4.170 0.000 0.000 0.286 199 I C 1.170 177.306 176.117 0.031 0.000 1.181 199 I CA 0.642 61.971 61.300 0.048 0.000 1.430 199 I CB 0.831 38.872 38.000 0.069 0.000 1.367 199 I HN 0.592 nan 8.210 nan 0.000 0.577 200 A N 6.813 129.646 122.820 0.021 0.000 2.091 200 A HA -0.135 4.185 4.320 0.000 0.000 0.270 200 A C -2.293 175.292 177.584 0.002 0.000 1.368 200 A CA -0.354 51.688 52.037 0.008 0.000 0.745 200 A CB -1.734 17.270 19.000 0.008 0.000 1.173 200 A HN 0.484 nan 8.150 nan 0.000 0.322 201 P HA 0.314 nan 4.420 nan 0.000 0.276 201 P C -0.134 177.147 177.300 -0.032 0.000 1.244 201 P CA -0.457 62.640 63.100 -0.005 0.000 0.801 201 P CB 0.786 32.487 31.700 0.001 0.000 1.006 202 R N 1.901 122.380 120.500 -0.035 0.000 2.294 202 R HA 0.360 4.700 4.340 0.000 0.000 0.319 202 R C -0.151 176.062 176.300 -0.146 0.000 0.984 202 R CA -0.676 55.358 56.100 -0.110 0.000 0.861 202 R CB 0.809 31.056 30.300 -0.089 0.000 1.104 202 R HN 0.509 nan 8.270 nan 0.000 0.451 203 R N 4.710 125.055 120.500 -0.259 0.000 2.451 203 R HA 0.219 4.559 4.340 0.000 0.000 0.307 203 R C -1.627 174.421 176.300 -0.420 0.000 0.965 203 R CA -0.454 55.494 56.100 -0.252 0.000 0.865 203 R CB 0.806 31.012 30.300 -0.156 0.000 1.174 203 R HN 0.549 nan 8.270 nan 0.000 0.455 204 Y N 2.080 122.101 120.300 -0.465 0.000 2.352 204 Y HA 0.254 4.804 4.550 0.000 0.000 0.326 204 Y C 0.256 175.774 175.900 -0.636 0.000 1.166 204 Y CA -0.287 57.478 58.100 -0.557 0.000 1.182 204 Y CB 1.700 39.732 38.460 -0.714 0.000 1.216 204 Y HN 0.567 nan 8.280 nan 0.000 0.474 205 E N 2.114 122.192 120.200 -0.204 0.000 2.314 205 E HA 0.583 4.933 4.350 0.000 0.000 0.272 205 E C -1.801 174.717 176.600 -0.137 0.000 0.884 205 E CA -0.768 55.531 56.400 -0.167 0.000 0.753 205 E CB 1.851 31.479 29.700 -0.120 0.000 1.213 205 E HN 0.574 nan 8.360 nan 0.000 0.432 206 I N 2.732 123.230 120.570 -0.120 0.000 2.328 206 I HA 0.249 4.419 4.170 0.000 0.000 0.287 206 I C -0.914 175.096 176.117 -0.177 0.000 1.012 206 I CA -0.902 60.259 61.300 -0.232 0.000 1.195 206 I CB 1.112 39.003 38.000 -0.180 0.000 1.350 206 I HN 0.454 nan 8.210 nan 0.000 0.464 207 D N 8.224 128.507 120.400 -0.196 0.000 2.427 207 D HA 0.403 5.043 4.640 0.000 0.000 0.226 207 D C -0.226 176.025 176.300 -0.083 0.000 1.076 207 D CA -0.173 53.761 54.000 -0.110 0.000 0.849 207 D CB 1.664 42.414 40.800 -0.082 0.000 1.052 207 D HN 0.303 nan 8.370 nan 0.000 0.515 208 L N 3.669 124.857 121.223 -0.059 0.000 2.292 208 L HA 0.352 4.692 4.340 0.000 0.000 0.284 208 L C -1.915 174.945 176.870 -0.018 0.000 1.065 208 L CA -1.727 53.097 54.840 -0.027 0.000 0.806 208 L CB 0.703 42.745 42.059 -0.028 0.000 1.175 208 L HN 0.028 nan 8.230 nan 0.000 0.431 209 P HA 0.035 nan 4.420 nan 0.000 0.270 209 P C -0.251 177.048 177.300 -0.001 0.000 1.223 209 P CA -0.219 62.882 63.100 0.001 0.000 0.785 209 P CB 0.505 32.213 31.700 0.013 0.000 0.923 210 S N 0.832 116.532 115.700 -0.001 0.000 3.544 210 S HA 0.083 4.553 4.470 0.000 0.000 0.227 210 S C 0.269 174.873 174.600 0.008 0.000 1.387 210 S CA 0.096 58.296 58.200 0.000 0.000 1.182 210 S CB -0.887 62.311 63.200 -0.003 0.000 1.243 210 S HN 0.417 nan 8.310 nan 0.000 0.467 211 Q N 0.613 120.419 119.800 0.010 0.000 3.146 211 Q HA 0.513 4.853 4.340 0.000 0.000 0.318 211 Q C -0.249 175.759 176.000 0.014 0.000 0.992 211 Q CA -1.336 54.477 55.803 0.015 0.000 0.809 211 Q CB 1.030 29.779 28.738 0.017 0.000 1.490 211 Q HN 0.443 nan 8.270 nan 0.000 0.493 212 R N 0.043 120.553 120.500 0.018 0.000 2.441 212 R HA 0.398 4.738 4.340 0.000 0.000 0.284 212 R C -0.927 175.372 176.300 -0.002 0.000 1.070 212 R CA -0.402 55.706 56.100 0.015 0.000 1.047 212 R CB 0.030 30.349 30.300 0.031 0.000 1.016 212 R HN 0.369 nan 8.270 nan 0.000 0.477 213 L N 4.274 125.469 121.223 -0.047 0.000 2.490 213 L HA 0.219 4.559 4.340 0.000 0.000 0.274 213 L C -1.555 175.340 176.870 0.041 0.000 1.201 213 L CA -1.766 53.025 54.840 -0.082 0.000 0.869 213 L CB 0.116 41.975 42.059 -0.333 0.000 1.123 213 L HN 0.589 nan 8.230 nan 0.000 0.484 214 P HA 0.078 nan 4.420 nan 0.000 0.266 214 P C -2.567 174.848 177.300 0.191 0.000 1.195 214 P CA -0.987 62.188 63.100 0.125 0.000 0.768 214 P CB -0.242 31.532 31.700 0.124 0.000 0.838 215 P HA 0.060 nan 4.420 nan 0.000 0.280 215 P C -0.341 176.979 177.300 0.034 0.000 1.244 215 P CA -0.331 62.828 63.100 0.099 0.000 0.784 215 P CB 0.290 32.023 31.700 0.054 0.000 0.913 216 V N 2.240 122.134 119.914 -0.033 0.000 2.655 216 V HA 0.107 4.227 4.120 0.000 0.000 0.300 216 V C -1.131 174.908 176.094 -0.092 0.000 1.044 216 V CA -0.901 61.312 62.300 -0.144 0.000 1.095 216 V CB -0.201 31.463 31.823 -0.265 0.000 0.952 216 V HN 0.517 nan 8.190 nan 0.000 0.485 217 P HA 0.112 nan 4.420 nan 0.000 0.218 217 P C 0.388 177.644 177.300 -0.073 0.000 1.149 217 P CA 1.767 64.828 63.100 -0.065 0.000 0.817 217 P CB 0.365 32.028 31.700 -0.062 0.000 0.785 218 A N -1.847 120.913 122.820 -0.100 0.000 2.586 218 A HA 0.505 4.825 4.320 0.000 0.000 0.290 218 A C -0.790 176.716 177.584 -0.130 0.000 1.086 218 A CA -0.440 51.539 52.037 -0.097 0.000 0.665 218 A CB 0.312 19.265 19.000 -0.079 0.000 1.279 218 A HN -0.150 nan 8.150 nan 0.000 0.423 219 T N 0.851 115.335 114.554 -0.117 0.000 2.901 219 T HA 0.456 4.806 4.350 0.000 0.000 0.301 219 T C 1.409 176.029 174.700 -0.134 0.000 1.012 219 T CA 1.902 63.920 62.100 -0.135 0.000 1.135 219 T CB 0.572 69.375 68.868 -0.108 0.000 0.936 219 T HN 2.351 nan 8.240 nan 0.000 0.539 220 G N 3.205 111.908 108.800 -0.162 0.000 2.155 220 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 220 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 220 G C 0.323 175.138 174.900 -0.141 0.000 0.983 220 G CA 0.319 45.334 45.100 -0.142 0.000 0.676 220 G HN 0.802 nan 8.290 nan 0.000 0.528 221 T N 0.838 115.292 114.554 -0.167 0.000 2.829 221 T HA 0.584 4.934 4.350 0.000 0.000 0.282 221 T C 0.546 175.123 174.700 -0.206 0.000 0.990 221 T CA -0.476 61.531 62.100 -0.155 0.000 1.028 221 T CB 1.538 70.327 68.868 -0.133 0.000 0.951 221 T HN 0.263 nan 8.240 nan 0.000 0.460 222 L N 3.539 124.664 121.223 -0.163 0.000 2.313 222 L HA 0.298 4.638 4.340 0.000 0.000 0.282 222 L C 0.362 177.140 176.870 -0.154 0.000 1.092 222 L CA -0.195 54.543 54.840 -0.169 0.000 0.831 222 L CB 0.639 42.637 42.059 -0.102 0.000 1.159 222 L HN 0.640 nan 8.230 nan 0.000 0.442 223 T N 1.042 115.472 114.554 -0.207 0.000 2.758 223 T HA 0.249 4.599 4.350 0.000 0.000 0.285 223 T C 0.285 175.008 174.700 0.039 0.000 0.981 223 T CA -0.579 61.460 62.100 -0.101 0.000 0.965 223 T CB 1.215 69.997 68.868 -0.143 0.000 0.927 223 T HN 0.651 nan 8.240 nan 0.000 0.448 224 T N 2.098 116.678 114.554 0.044 0.000 2.907 224 T HA 0.399 4.749 4.350 0.000 0.000 0.298 224 T C 1.053 175.829 174.700 0.126 0.000 1.017 224 T CA -0.609 61.536 62.100 0.075 0.000 1.118 224 T CB 0.346 69.226 68.868 0.020 0.000 0.948 224 T HN 0.463 nan 8.240 nan 0.000 0.531 225 L N 1.576 122.896 121.223 0.161 0.000 2.445 225 L HA 0.431 4.771 4.340 0.000 0.000 0.207 225 L C 0.113 177.102 176.870 0.198 0.000 1.053 225 L CA -0.218 54.726 54.840 0.174 0.000 0.841 225 L CB 0.188 42.361 42.059 0.190 0.000 1.074 225 L HN 0.737 nan 8.230 nan 0.000 0.479 226 Y N 0.479 120.807 120.300 0.048 0.000 2.479 226 Y HA 0.495 5.045 4.550 0.000 0.000 0.338 226 Y C -1.149 174.760 175.900 0.014 0.000 1.055 226 Y CA -0.978 57.141 58.100 0.031 0.000 1.023 226 Y CB 1.822 40.303 38.460 0.036 0.000 1.287 226 Y HN -0.073 nan 8.280 nan 0.000 0.447 227 E N 3.713 123.453 120.200 -0.767 0.000 2.292 227 E HA 0.740 5.090 4.350 0.000 0.000 0.272 227 E C -1.181 174.910 176.600 -0.849 0.000 0.881 227 E CA -0.790 55.283 56.400 -0.544 0.000 0.754 227 E CB 2.029 31.566 29.700 -0.272 0.000 1.201 227 E HN 0.997 nan 8.360 nan 0.000 0.425 228 G N 2.293 110.882 108.800 -0.350 0.000 2.495 228 G HA2 0.218 4.178 3.960 0.000 0.000 0.294 228 G HA3 0.218 4.178 3.960 0.000 0.000 0.294 228 G C -1.489 173.431 174.900 0.034 0.000 1.397 228 G CA -0.860 44.168 45.100 -0.120 0.000 0.790 228 G HN 0.451 nan 8.290 nan 0.000 0.486 229 N N 0.220 118.955 118.700 0.060 0.000 2.498 229 N HA 0.772 5.512 4.740 0.000 0.000 0.287 229 N C -0.134 175.354 175.510 -0.036 0.000 1.097 229 N CA 0.406 53.474 53.050 0.030 0.000 0.973 229 N CB 1.723 40.235 38.487 0.041 0.000 1.153 229 N HN 1.071 nan 8.380 nan 0.000 0.472 230 A N 1.098 123.846 122.820 -0.119 0.000 2.594 230 A HA 0.375 4.695 4.320 0.000 0.000 0.296 230 A C -1.863 175.635 177.584 -0.144 0.000 1.056 230 A CA -0.800 50.940 52.037 -0.496 0.000 0.693 230 A CB 1.261 19.815 19.000 -0.743 0.000 1.278 230 A HN 0.503 nan 8.150 nan 0.000 0.408 231 D N 1.793 122.205 120.400 0.020 0.000 2.414 231 D HA 0.542 5.182 4.640 0.000 0.000 0.232 231 D C -0.856 175.610 176.300 0.275 0.000 1.070 231 D CA 0.249 54.382 54.000 0.222 0.000 0.839 231 D CB 1.310 42.288 40.800 0.297 0.000 1.079 231 D HN 0.451 nan 8.370 nan 0.000 0.521 232 I N 1.864 122.532 120.570 0.165 0.000 2.474 232 I HA 0.223 4.393 4.170 0.000 0.000 0.294 232 I C 0.722 176.882 176.117 0.072 0.000 1.005 232 I CA -0.691 60.669 61.300 0.100 0.000 1.113 232 I CB 2.829 40.794 38.000 -0.059 0.000 1.289 232 I HN 0.124 nan 8.210 nan 0.000 0.436 233 V N 4.636 124.575 119.914 0.041 0.000 3.359 233 V HA 0.194 4.314 4.120 0.000 0.000 0.270 233 V C -0.462 175.584 176.094 -0.080 0.000 1.583 233 V CA 0.375 62.685 62.300 0.017 0.000 1.019 233 V CB 0.325 32.140 31.823 -0.014 0.000 0.831 233 V HN 0.965 nan 8.190 nan 0.000 0.426 234 N N -0.519 118.140 118.700 -0.068 0.000 3.387 234 N HA 0.296 5.036 4.740 0.000 0.000 0.322 234 N C -0.283 175.184 175.510 -0.071 0.000 1.588 234 N CA 0.238 53.233 53.050 -0.092 0.000 0.778 234 N CB 0.621 39.052 38.487 -0.094 0.000 1.883 234 N HN 0.051 nan 8.380 nan 0.000 0.628 235 S N -1.137 114.524 115.700 -0.065 0.000 2.593 235 S HA 0.261 4.731 4.470 0.000 0.000 0.300 235 S C -0.231 174.351 174.600 -0.030 0.000 1.267 235 S CA -0.124 58.044 58.200 -0.052 0.000 1.065 235 S CB -0.634 62.543 63.200 -0.039 0.000 0.807 235 S HN 0.581 nan 8.310 nan 0.000 0.499 236 T N 2.581 117.112 114.554 -0.039 0.000 2.907 236 T HA 0.606 4.956 4.350 0.000 0.000 0.292 236 T C -0.550 174.169 174.700 0.032 0.000 1.043 236 T CA -0.564 61.538 62.100 0.002 0.000 1.003 236 T CB 1.942 70.776 68.868 -0.056 0.000 1.084 236 T HN 0.719 nan 8.240 nan 0.000 0.483 237 T N 2.103 116.710 114.554 0.088 0.000 2.809 237 T HA 0.537 4.887 4.350 0.000 0.000 0.284 237 T C -0.520 174.275 174.700 0.158 0.000 0.992 237 T CA -0.450 61.706 62.100 0.093 0.000 0.957 237 T CB 0.963 69.873 68.868 0.070 0.000 0.942 237 T HN 0.346 nan 8.240 nan 0.000 0.439 238 V N 4.104 124.111 119.914 0.155 0.000 2.394 238 V HA 0.595 4.715 4.120 0.000 0.000 0.282 238 V C 0.234 176.409 176.094 0.135 0.000 1.031 238 V CA -0.550 61.872 62.300 0.204 0.000 0.881 238 V CB 1.530 33.476 31.823 0.205 0.000 0.982 238 V HN 0.942 nan 8.190 nan 0.000 0.451 239 T N 3.382 118.013 114.554 0.128 0.000 2.881 239 T HA 0.829 5.179 4.350 0.000 0.000 0.290 239 T C 0.125 174.862 174.700 0.062 0.000 1.000 239 T CA -0.311 61.834 62.100 0.075 0.000 0.978 239 T CB 1.782 70.680 68.868 0.051 0.000 0.997 239 T HN 1.169 nan 8.240 nan 0.000 0.443 240 G N 1.036 109.857 108.800 0.034 0.000 2.451 240 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 240 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 240 G C -2.239 172.648 174.900 -0.021 0.000 1.427 240 G CA -0.532 44.573 45.100 0.008 0.000 0.792 240 G HN 0.534 nan 8.290 nan 0.000 0.498 241 D N 0.573 120.944 120.400 -0.050 0.000 2.472 241 D HA 0.213 4.853 4.640 0.000 0.000 0.248 241 D C -0.198 176.034 176.300 -0.113 0.000 1.271 241 D CA -0.331 53.625 54.000 -0.073 0.000 0.888 241 D CB 0.590 41.355 40.800 -0.058 0.000 1.337 241 D HN 0.361 nan 8.370 nan 0.000 0.526 242 I N 3.577 124.036 120.570 -0.186 0.000 2.372 242 I HA 0.060 4.230 4.170 0.000 0.000 0.298 242 I C 0.612 176.617 176.117 -0.187 0.000 1.137 242 I CA -0.171 60.965 61.300 -0.274 0.000 1.314 242 I CB -0.384 37.244 38.000 -0.620 0.000 1.444 242 I HN 0.244 nan 8.210 nan 0.000 0.541 243 N N 6.568 125.215 118.700 -0.088 0.000 2.459 243 N HA 0.850 5.590 4.740 0.000 0.000 0.288 243 N C -0.618 174.930 175.510 0.063 0.000 1.186 243 N CA -0.629 52.368 53.050 -0.089 0.000 0.917 243 N CB 1.678 40.086 38.487 -0.131 0.000 1.219 243 N HN 0.358 nan 8.380 nan 0.000 0.525 244 F N -3.193 116.675 119.950 -0.136 0.000 2.858 244 F HA 0.687 5.214 4.527 0.000 0.000 0.319 244 F C -1.571 174.162 175.800 -0.110 0.000 1.166 244 F CA -1.168 56.758 58.000 -0.123 0.000 0.899 244 F CB 0.976 39.887 39.000 -0.147 0.000 1.332 244 F HN 0.662 nan 8.300 nan 0.000 0.461 245 S N 1.251 117.021 115.700 0.117 0.000 2.538 245 S HA 0.812 5.282 4.470 0.000 0.000 0.288 245 S C -1.362 173.367 174.600 0.214 0.000 1.108 245 S CA -0.799 57.429 58.200 0.046 0.000 0.971 245 S CB 1.569 64.754 63.200 -0.025 0.000 1.041 245 S HN 0.880 nan 8.310 nan 0.000 0.483 246 L N 2.625 124.005 121.223 0.261 0.000 2.399 246 L HA 0.616 4.956 4.340 0.000 0.000 0.266 246 L C 1.595 178.632 176.870 0.278 0.000 1.114 246 L CA -0.544 54.476 54.840 0.299 0.000 0.804 246 L CB 0.840 43.104 42.059 0.341 0.000 1.146 246 L HN 0.977 nan 8.230 nan 0.000 0.451 247 A N 1.779 124.719 122.820 0.200 0.000 1.970 247 A HA 0.019 4.339 4.320 0.000 0.000 0.216 247 A C 0.582 178.269 177.584 0.170 0.000 1.170 247 A CA 0.890 53.024 52.037 0.163 0.000 0.645 247 A CB -0.164 18.901 19.000 0.109 0.000 0.816 247 A HN 0.807 nan 8.150 nan 0.000 0.447 248 E N -0.412 119.854 120.200 0.111 0.000 2.312 248 E HA 0.386 4.736 4.350 0.000 0.000 0.267 248 E C -1.122 175.308 176.600 -0.283 0.000 0.894 248 E CA -0.886 55.501 56.400 -0.021 0.000 0.773 248 E CB 0.856 30.545 29.700 -0.019 0.000 1.241 248 E HN 0.307 nan 8.360 nan 0.000 0.432 249 Q N 2.697 122.138 119.800 -0.598 0.000 2.269 249 Q HA 0.042 4.382 4.340 0.000 0.000 0.300 249 Q C -1.922 173.880 176.000 -0.331 0.000 1.070 249 Q CA -1.046 54.261 55.803 -0.827 0.000 0.957 249 Q CB -0.256 28.148 28.738 -0.556 0.000 1.131 249 Q HN 0.210 nan 8.270 nan 0.000 0.377 250 P HA -0.091 nan 4.420 nan 0.000 0.262 250 P C -0.135 177.137 177.300 -0.046 0.000 1.199 250 P CA 0.288 63.361 63.100 -0.044 0.000 0.763 250 P CB 0.952 32.679 31.700 0.046 0.000 0.790 251 A N 4.561 127.364 122.820 -0.027 0.000 1.892 251 A HA -0.140 4.180 4.320 0.000 0.000 0.218 251 A C 0.738 178.315 177.584 -0.011 0.000 1.188 251 A CA 1.483 53.506 52.037 -0.023 0.000 0.631 251 A CB -0.418 18.573 19.000 -0.015 0.000 0.822 251 A HN 0.551 nan 8.150 nan 0.000 0.447 252 D N -0.780 119.621 120.400 0.001 0.000 2.575 252 D HA 0.376 5.016 4.640 0.000 0.000 0.236 252 D C -1.019 175.299 176.300 0.030 0.000 1.075 252 D CA -0.521 53.484 54.000 0.009 0.000 0.860 252 D CB 0.833 41.634 40.800 0.002 0.000 1.475 252 D HN 0.323 nan 8.370 nan 0.000 0.474 253 E N 0.865 121.088 120.200 0.038 0.000 2.491 253 E HA 0.143 4.493 4.350 0.000 0.000 0.250 253 E C 0.294 176.935 176.600 0.068 0.000 1.061 253 E CA 0.330 56.770 56.400 0.067 0.000 0.942 253 E CB 0.292 30.028 29.700 0.061 0.000 0.957 253 E HN 0.338 nan 8.360 nan 0.000 0.480 254 T N 1.072 115.691 114.554 0.108 0.000 2.925 254 T HA 0.288 4.638 4.350 0.000 0.000 0.285 254 T C -0.267 174.503 174.700 0.116 0.000 1.021 254 T CA -1.091 61.044 62.100 0.057 0.000 1.042 254 T CB 1.506 70.364 68.868 -0.017 0.000 1.037 254 T HN 0.287 nan 8.240 nan 0.000 0.481 255 K N 2.897 123.303 120.400 0.011 0.000 2.281 255 K HA 0.368 4.688 4.320 0.000 0.000 0.272 255 K C -1.361 175.229 176.600 -0.018 0.000 1.048 255 K CA -0.730 55.598 56.287 0.068 0.000 0.898 255 K CB 0.248 32.764 32.500 0.026 0.000 1.128 255 K HN 0.564 nan 8.250 nan 0.000 0.460 256 F N 2.972 122.970 119.950 0.079 0.000 2.424 256 F HA 0.194 4.721 4.527 0.000 0.000 0.356 256 F C 0.477 176.230 175.800 -0.078 0.000 1.110 256 F CA -0.062 57.934 58.000 -0.006 0.000 1.161 256 F CB 0.942 40.023 39.000 0.134 0.000 1.115 256 F HN 0.402 nan 8.300 nan 0.000 0.507 257 D N 4.011 124.347 120.400 -0.107 0.000 2.278 257 D HA 0.308 4.948 4.640 0.000 0.000 0.245 257 D C -0.958 175.198 176.300 -0.240 0.000 1.052 257 D CA -0.167 53.789 54.000 -0.074 0.000 0.834 257 D CB 1.579 42.345 40.800 -0.056 0.000 1.194 257 D HN 0.179 nan 8.370 nan 0.000 0.481 258 F N 1.309 121.362 119.950 0.171 0.000 2.427 258 F HA 0.256 4.783 4.527 0.000 0.000 0.348 258 F C 0.762 176.614 175.800 0.086 0.000 1.125 258 F CA -0.718 57.372 58.000 0.151 0.000 0.989 258 F CB 1.609 40.696 39.000 0.145 0.000 1.165 258 F HN -0.086 nan 8.300 nan 0.000 0.442 259 Q N 3.382 123.303 119.800 0.202 0.000 2.290 259 Q HA 0.421 4.761 4.340 0.000 0.000 0.259 259 Q C -1.306 174.723 176.000 0.049 0.000 0.941 259 Q CA -1.100 54.761 55.803 0.096 0.000 0.912 259 Q CB 2.500 31.261 28.738 0.037 0.000 1.244 259 Q HN 0.518 nan 8.270 nan 0.000 0.441 260 L N 4.248 125.459 121.223 -0.020 0.000 2.265 260 L HA 0.341 4.681 4.340 0.000 0.000 0.289 260 L C -1.015 175.656 176.870 -0.332 0.000 1.033 260 L CA 0.062 54.787 54.840 -0.191 0.000 0.814 260 L CB 1.035 42.968 42.059 -0.209 0.000 1.203 260 L HN 0.475 nan 8.230 nan 0.000 0.423 261 D N 4.984 125.153 120.400 -0.385 0.000 2.217 261 D HA 0.320 4.960 4.640 0.000 0.000 0.243 261 D C -1.069 174.923 176.300 -0.512 0.000 1.054 261 D CA 0.164 53.976 54.000 -0.314 0.000 0.838 261 D CB 1.399 42.113 40.800 -0.143 0.000 1.162 261 D HN 0.252 nan 8.370 nan 0.000 0.472 262 F N 2.097 122.002 119.950 -0.075 0.000 2.382 262 F HA 0.383 4.910 4.527 0.000 0.000 0.361 262 F C 0.347 176.108 175.800 -0.065 0.000 1.109 262 F CA -0.768 57.178 58.000 -0.091 0.000 1.031 262 F CB 0.956 39.886 39.000 -0.116 0.000 1.234 262 F HN -0.002 nan 8.300 nan 0.000 0.445 263 M N 1.666 121.314 119.600 0.079 0.000 2.705 263 M HA 0.665 5.145 4.480 0.000 0.000 0.311 263 M C 0.654 176.966 176.300 0.020 0.000 1.214 263 M CA -0.403 54.915 55.300 0.029 0.000 0.920 263 M CB 1.576 34.171 32.600 -0.007 0.000 1.687 263 M HN 0.585 nan 8.290 nan 0.000 0.481 264 G N 0.126 108.918 108.800 -0.013 0.000 2.543 264 G HA2 0.468 4.428 3.960 0.000 0.000 0.267 264 G HA3 0.468 4.428 3.960 0.000 0.000 0.267 264 G C 0.479 175.366 174.900 -0.020 0.000 1.406 264 G CA -0.693 44.394 45.100 -0.022 0.000 1.048 264 G HN 0.748 nan 8.290 nan 0.000 0.548 265 L N 0.196 121.408 121.223 -0.019 0.000 2.265 265 L HA 0.062 4.402 4.340 0.000 0.000 0.215 265 L C 0.430 177.254 176.870 -0.077 0.000 1.117 265 L CA 0.849 55.626 54.840 -0.106 0.000 0.782 265 L CB -0.445 41.429 42.059 -0.309 0.000 0.914 265 L HN 0.537 nan 8.230 nan 0.000 0.441 266 D N -1.815 118.577 120.400 -0.012 0.000 2.433 266 D HA 0.135 4.775 4.640 0.000 0.000 0.236 266 D C 0.322 176.614 176.300 -0.014 0.000 1.026 266 D CA -0.473 53.518 54.000 -0.014 0.000 0.884 266 D CB 0.864 41.684 40.800 0.033 0.000 1.384 266 D HN 0.087 nan 8.370 nan 0.000 0.477 267 N N -0.064 118.626 118.700 -0.017 0.000 2.690 267 N HA -0.353 4.387 4.740 0.000 0.000 0.249 267 N C -0.400 175.102 175.510 -0.014 0.000 1.125 267 N CA 1.871 54.914 53.050 -0.012 0.000 0.794 267 N CB -2.193 36.292 38.487 -0.004 0.000 1.152 267 N HN 0.647 nan 8.380 nan 0.000 0.571 268 D N -3.191 117.197 120.400 -0.020 0.000 3.068 268 D HA -0.171 4.469 4.640 0.000 0.000 0.219 268 D C -0.743 175.546 176.300 -0.018 0.000 1.175 268 D CA 1.486 55.472 54.000 -0.023 0.000 0.942 268 D CB -1.019 39.766 40.800 -0.025 0.000 1.127 268 D HN 0.529 nan 8.370 nan 0.000 0.404 269 V N 0.972 120.878 119.914 -0.013 0.000 2.405 269 V HA 0.229 4.349 4.120 0.000 0.000 0.264 269 V C -1.754 174.337 176.094 -0.005 0.000 1.048 269 V CA -1.292 61.003 62.300 -0.009 0.000 0.966 269 V CB 0.926 32.746 31.823 -0.005 0.000 1.015 269 V HN -0.048 nan 8.190 nan 0.000 0.477 270 P HA -0.031 nan 4.420 nan 0.000 0.260 270 P C 0.942 178.258 177.300 0.028 0.000 1.172 270 P CA 0.383 63.494 63.100 0.018 0.000 0.760 270 P CB 0.595 32.305 31.700 0.016 0.000 0.773 271 V N 3.732 123.672 119.914 0.043 0.000 2.453 271 V HA -0.065 4.055 4.120 0.000 0.000 0.247 271 V C 1.054 177.180 176.094 0.053 0.000 1.048 271 V CA 1.371 63.688 62.300 0.028 0.000 1.049 271 V CB -0.039 31.794 31.823 0.016 0.000 0.672 271 V HN 0.326 nan 8.190 nan 0.000 0.457 272 V N -0.665 119.315 119.914 0.110 0.000 2.752 272 V HA 0.409 4.529 4.120 0.000 0.000 0.302 272 V C -0.645 175.568 176.094 0.200 0.000 1.133 272 V CA -0.360 62.017 62.300 0.129 0.000 0.919 272 V CB 2.314 34.191 31.823 0.090 0.000 1.026 272 V HN 0.297 nan 8.190 nan 0.000 0.429 273 T N 3.812 118.438 114.554 0.120 0.000 2.885 273 T HA 0.770 5.120 4.350 0.000 0.000 0.285 273 T C -1.037 173.719 174.700 0.094 0.000 1.019 273 T CA -0.533 61.619 62.100 0.086 0.000 1.010 273 T CB 2.065 70.956 68.868 0.038 0.000 1.022 273 T HN 0.445 nan 8.240 nan 0.000 0.466 274 V N 2.783 122.745 119.914 0.081 0.000 2.888 274 V HA 0.724 4.844 4.120 0.000 0.000 0.309 274 V C -1.275 174.865 176.094 0.078 0.000 1.114 274 V CA -0.473 61.880 62.300 0.089 0.000 0.940 274 V CB 2.207 34.106 31.823 0.127 0.000 1.021 274 V HN 0.749 nan 8.190 nan 0.000 0.426 275 V N 3.902 123.868 119.914 0.086 0.000 2.876 275 V HA 0.811 4.931 4.120 0.000 0.000 0.312 275 V C -0.397 175.773 176.094 0.127 0.000 1.085 275 V CA -0.494 61.870 62.300 0.107 0.000 0.945 275 V CB 2.171 34.045 31.823 0.085 0.000 1.017 275 V HN 0.882 nan 8.190 nan 0.000 0.428 276 S N 2.156 117.966 115.700 0.183 0.000 2.575 276 S HA 0.788 5.258 4.470 0.000 0.000 0.278 276 S C -0.734 174.037 174.600 0.286 0.000 1.139 276 S CA -0.086 58.232 58.200 0.197 0.000 0.954 276 S CB 1.674 64.978 63.200 0.173 0.000 1.054 276 S HN 1.326 nan 8.310 nan 0.000 0.483 277 S N 2.922 118.760 115.700 0.231 0.000 2.548 277 S HA 0.878 5.348 4.470 0.000 0.000 0.286 277 S C -0.633 174.111 174.600 0.240 0.000 1.098 277 S CA -0.589 57.768 58.200 0.261 0.000 0.930 277 S CB 1.209 64.512 63.200 0.171 0.000 1.070 277 S HN 1.410 nan 8.310 nan 0.000 0.480 278 V N 0.437 120.534 119.914 0.305 0.000 3.001 278 V HA 0.710 4.830 4.120 0.000 0.000 0.314 278 V C -0.722 175.532 176.094 0.267 0.000 1.099 278 V CA -1.151 61.292 62.300 0.239 0.000 0.989 278 V CB 1.364 33.313 31.823 0.209 0.000 1.040 278 V HN 0.924 nan 8.190 nan 0.000 0.434 279 L N 2.660 123.996 121.223 0.189 0.000 2.275 279 L HA 0.755 5.095 4.340 0.000 0.000 0.288 279 L C 0.658 177.645 176.870 0.194 0.000 1.046 279 L CA -0.383 54.574 54.840 0.194 0.000 0.805 279 L CB 1.550 43.684 42.059 0.126 0.000 1.193 279 L HN 0.976 nan 8.230 nan 0.000 0.426 280 A N 3.481 126.468 122.820 0.278 0.000 2.415 280 A HA 0.577 4.897 4.320 0.000 0.000 0.309 280 A C 0.063 177.759 177.584 0.185 0.000 1.356 280 A CA -0.316 51.870 52.037 0.248 0.000 0.998 280 A CB -0.267 18.982 19.000 0.415 0.000 1.145 280 A HN 0.689 nan 8.150 nan 0.000 0.545 281 T N 1.330 115.971 114.554 0.144 0.000 2.937 281 T HA 0.228 4.578 4.350 0.000 0.000 0.283 281 T C 1.192 175.988 174.700 0.160 0.000 1.012 281 T CA -0.722 61.449 62.100 0.119 0.000 0.997 281 T CB 0.786 69.708 68.868 0.090 0.000 1.136 281 T HN 0.500 nan 8.240 nan 0.000 0.551 282 N N 1.265 120.038 118.700 0.122 0.000 2.205 282 N HA -0.118 4.622 4.740 0.000 0.000 0.186 282 N C 1.326 176.995 175.510 0.264 0.000 1.015 282 N CA 1.022 54.178 53.050 0.176 0.000 0.862 282 N CB -0.349 38.191 38.487 0.088 0.000 0.986 282 N HN 0.515 nan 8.380 nan 0.000 0.429 283 D N 0.146 120.631 120.400 0.143 0.000 2.178 283 D HA -0.111 4.529 4.640 0.000 0.000 0.201 283 D C 1.027 177.355 176.300 0.047 0.000 0.980 283 D CA 1.063 55.113 54.000 0.084 0.000 0.842 283 D CB -0.149 40.681 40.800 0.050 0.000 0.948 283 D HN 0.569 nan 8.370 nan 0.000 0.472 284 N N -0.693 118.044 118.700 0.062 0.000 2.143 284 N HA -0.094 4.646 4.740 0.000 0.000 0.222 284 N C 1.312 176.778 175.510 -0.074 0.000 1.264 284 N CA -0.295 52.734 53.050 -0.034 0.000 0.897 284 N CB -0.929 37.533 38.487 -0.042 0.000 1.092 284 N HN 0.238 nan 8.380 nan 0.000 0.516 285 Y N 0.105 120.379 120.300 -0.045 0.000 2.556 285 Y HA 0.160 4.710 4.550 0.000 0.000 0.290 285 Y C 1.449 177.312 175.900 -0.063 0.000 1.149 285 Y CA 0.552 58.627 58.100 -0.041 0.000 1.329 285 Y CB -0.141 38.332 38.460 0.023 0.000 0.975 285 Y HN -0.131 nan 8.280 nan 0.000 0.561 286 R N 1.241 121.367 120.500 -0.624 0.000 2.236 286 R HA 0.228 4.568 4.340 0.000 0.000 0.208 286 R C 0.826 176.961 176.300 -0.275 0.000 1.036 286 R CA 0.519 56.327 56.100 -0.486 0.000 1.001 286 R CB -0.285 29.725 30.300 -0.484 0.000 0.896 286 R HN 0.495 nan 8.270 nan 0.000 0.464 287 G N 0.182 108.820 108.800 -0.270 0.000 4.379 287 G HA2 0.235 4.195 3.960 0.000 0.000 0.243 287 G HA3 0.235 4.195 3.960 0.000 0.000 0.243 287 G C -0.768 173.937 174.900 -0.325 0.000 1.009 287 G CA -0.503 44.441 45.100 -0.261 0.000 0.646 287 G HN -0.079 nan 8.290 nan 0.000 0.475 288 V N 1.500 121.099 119.914 -0.526 0.000 2.585 288 V HA 0.509 4.629 4.120 0.000 0.000 0.296 288 V C 0.778 176.510 176.094 -0.603 0.000 1.035 288 V CA 0.278 62.193 62.300 -0.642 0.000 1.084 288 V CB 1.258 32.389 31.823 -1.152 0.000 0.953 288 V HN 0.731 nan 8.190 nan 0.000 0.483 289 S N 4.238 119.750 115.700 -0.313 0.000 2.707 289 S HA 0.749 5.219 4.470 0.000 0.000 0.303 289 S C -0.461 174.094 174.600 -0.074 0.000 1.132 289 S CA -0.248 57.836 58.200 -0.193 0.000 1.046 289 S CB 1.503 64.620 63.200 -0.138 0.000 1.004 289 S HN 1.254 nan 8.310 nan 0.000 0.483 290 A N 4.511 127.313 122.820 -0.030 0.000 2.269 290 A HA 0.616 4.936 4.320 0.000 0.000 0.302 290 A C -0.082 177.482 177.584 -0.034 0.000 1.266 290 A CA -0.665 51.401 52.037 0.047 0.000 0.894 290 A CB 0.225 19.326 19.000 0.168 0.000 1.147 290 A HN 0.832 nan 8.150 nan 0.000 0.537 291 K N 2.750 123.156 120.400 0.011 0.000 2.185 291 K HA 0.488 4.808 4.320 0.000 0.000 0.269 291 K C -0.461 176.155 176.600 0.026 0.000 0.987 291 K CA -0.231 56.056 56.287 -0.000 0.000 0.865 291 K CB 1.491 33.994 32.500 0.004 0.000 1.090 291 K HN 0.696 nan 8.250 nan 0.000 0.450 292 M N 2.416 122.028 119.600 0.020 0.000 2.157 292 M HA 0.211 4.691 4.480 0.000 0.000 0.354 292 M C -0.117 176.216 176.300 0.055 0.000 1.170 292 M CA -0.055 55.275 55.300 0.050 0.000 1.060 292 M CB 1.245 33.879 32.600 0.058 0.000 1.615 292 M HN 0.636 nan 8.290 nan 0.000 0.460 293 T N -0.140 114.452 114.554 0.063 0.000 3.412 293 T HA 0.062 4.412 4.350 0.000 0.000 0.305 293 T C 0.349 175.084 174.700 0.059 0.000 0.892 293 T CA -0.488 61.646 62.100 0.055 0.000 0.936 293 T CB 0.421 69.314 68.868 0.042 0.000 1.202 293 T HN 0.648 nan 8.240 nan 0.000 0.621 294 Q N 1.546 121.388 119.800 0.071 0.000 2.373 294 Q HA 0.504 4.844 4.340 0.000 0.000 0.255 294 Q C -0.286 175.750 176.000 0.059 0.000 0.980 294 Q CA -0.094 55.748 55.803 0.065 0.000 0.882 294 Q CB 1.057 29.841 28.738 0.077 0.000 1.249 294 Q HN 0.177 nan 8.270 nan 0.000 0.438 295 S N 2.601 118.326 115.700 0.041 0.000 2.601 295 S HA 0.435 4.905 4.470 0.000 0.000 0.312 295 S C -0.442 174.163 174.600 0.010 0.000 1.107 295 S CA -0.815 57.401 58.200 0.027 0.000 1.129 295 S CB -0.221 62.992 63.200 0.021 0.000 0.982 295 S HN 0.530 nan 8.310 nan 0.000 0.469 296 I N 6.769 127.333 120.570 -0.010 0.000 2.347 296 I HA 0.283 4.453 4.170 0.000 0.000 0.294 296 I C -2.011 174.076 176.117 -0.051 0.000 1.090 296 I CA -2.088 59.188 61.300 -0.041 0.000 1.314 296 I CB 0.648 38.584 38.000 -0.108 0.000 1.423 296 I HN 0.407 nan 8.210 nan 0.000 0.503 297 P HA 0.120 nan 4.420 nan 0.000 0.273 297 P C 0.689 177.954 177.300 -0.059 0.000 1.250 297 P CA -0.212 62.864 63.100 -0.041 0.000 0.793 297 P CB 0.578 32.261 31.700 -0.029 0.000 1.011 298 T N -0.523 113.991 114.554 -0.067 0.000 2.851 298 T HA -0.119 4.231 4.350 0.000 0.000 0.262 298 T C 1.412 176.061 174.700 -0.085 0.000 1.043 298 T CA 1.314 63.359 62.100 -0.090 0.000 1.140 298 T CB -0.603 68.199 68.868 -0.111 0.000 0.872 298 T HN 0.635 nan 8.240 nan 0.000 0.446 299 E N 1.563 121.724 120.200 -0.065 0.000 2.396 299 E HA -0.179 4.171 4.350 0.000 0.000 0.200 299 E C 1.411 177.999 176.600 -0.019 0.000 1.023 299 E CA 1.157 57.529 56.400 -0.045 0.000 0.857 299 E CB -0.478 29.203 29.700 -0.031 0.000 0.775 299 E HN 0.488 nan 8.360 nan 0.000 0.525 300 N N 0.297 118.982 118.700 -0.025 0.000 2.416 300 N HA 0.053 4.793 4.740 0.000 0.000 0.177 300 N C -0.030 175.479 175.510 -0.002 0.000 1.036 300 N CA 0.217 53.261 53.050 -0.010 0.000 0.901 300 N CB 0.321 38.796 38.487 -0.021 0.000 0.976 300 N HN 0.165 nan 8.380 nan 0.000 0.444 301 I N 2.127 122.690 120.570 -0.011 0.000 2.270 301 I HA 0.025 4.195 4.170 0.000 0.000 0.300 301 I C 1.053 177.268 176.117 0.163 0.000 1.186 301 I CA 0.429 61.750 61.300 0.035 0.000 1.431 301 I CB -0.782 37.221 38.000 0.005 0.000 1.485 301 I HN 0.156 nan 8.210 nan 0.000 0.650 302 T N 1.945 116.586 114.554 0.146 0.000 3.085 302 T HA 0.010 4.360 4.350 0.000 0.000 0.263 302 T C 0.663 175.491 174.700 0.215 0.000 1.127 302 T CA 0.327 62.567 62.100 0.233 0.000 1.103 302 T CB -0.029 68.910 68.868 0.118 0.000 0.921 302 T HN 0.695 nan 8.240 nan 0.000 0.510 303 K N -0.545 119.835 120.400 -0.034 0.000 2.597 303 K HA 0.523 4.843 4.320 0.000 0.000 0.282 303 K C -3.702 172.677 176.600 -0.368 0.000 0.975 303 K CA -2.349 53.449 56.287 -0.814 0.000 0.867 303 K CB 0.650 32.150 32.500 -1.667 0.000 1.465 303 K HN -0.282 nan 8.250 nan 0.000 0.417 304 P HA 0.036 nan 4.420 nan 0.000 0.261 304 P C -0.734 176.561 177.300 -0.008 0.000 1.183 304 P CA 0.289 63.361 63.100 -0.047 0.000 0.761 304 P CB 0.240 31.956 31.700 0.027 0.000 0.785 305 I N 3.185 123.796 120.570 0.069 0.000 2.342 305 I HA 0.161 4.331 4.170 0.000 0.000 0.291 305 I C 1.353 177.517 176.117 0.079 0.000 1.010 305 I CA 0.168 61.503 61.300 0.058 0.000 1.308 305 I CB 1.243 39.273 38.000 0.049 0.000 1.400 305 I HN 0.391 nan 8.210 nan 0.000 0.488 306 T N 2.589 117.176 114.554 0.055 0.000 3.058 306 T HA 0.330 4.680 4.350 0.000 0.000 0.278 306 T C 0.275 174.991 174.700 0.026 0.000 0.974 306 T CA -0.480 61.645 62.100 0.042 0.000 0.893 306 T CB 0.231 69.104 68.868 0.008 0.000 1.138 306 T HN 0.680 nan 8.240 nan 0.000 0.529 307 R N -0.149 120.374 120.500 0.039 0.000 2.663 307 R HA 0.758 5.098 4.340 0.000 0.000 0.267 307 R C -1.910 174.405 176.300 0.025 0.000 1.038 307 R CA -1.080 55.033 56.100 0.022 0.000 0.886 307 R CB 1.541 31.834 30.300 -0.013 0.000 1.249 307 R HN 0.004 nan 8.270 nan 0.000 0.463 308 V N 0.645 120.562 119.914 0.005 0.000 2.881 308 V HA 0.641 4.761 4.120 0.000 0.000 0.316 308 V C -0.454 175.594 176.094 -0.076 0.000 1.070 308 V CA -0.896 61.340 62.300 -0.106 0.000 0.976 308 V CB 1.933 33.734 31.823 -0.037 0.000 1.038 308 V HN 0.784 nan 8.190 nan 0.000 0.446 309 K N 2.463 122.773 120.400 -0.151 0.000 2.687 309 K HA 0.505 4.825 4.320 0.000 0.000 0.249 309 K C -2.086 174.484 176.600 -0.049 0.000 0.994 309 K CA -0.621 55.624 56.287 -0.070 0.000 0.913 309 K CB 1.614 34.063 32.500 -0.085 0.000 1.202 309 K HN 0.557 nan 8.250 nan 0.000 0.460 310 L N 3.928 125.189 121.223 0.063 0.000 2.265 310 L HA 0.502 4.842 4.340 0.000 0.000 0.289 310 L C -1.047 175.911 176.870 0.146 0.000 1.033 310 L CA 0.347 55.246 54.840 0.099 0.000 0.814 310 L CB 1.170 43.315 42.059 0.144 0.000 1.203 310 L HN 0.683 nan 8.230 nan 0.000 0.423 311 S N 3.812 119.604 115.700 0.153 0.000 2.632 311 S HA 0.797 5.267 4.470 0.000 0.000 0.289 311 S C -0.900 173.853 174.600 0.255 0.000 1.115 311 S CA -0.712 57.594 58.200 0.177 0.000 0.889 311 S CB 1.656 64.894 63.200 0.063 0.000 1.116 311 S HN 0.650 nan 8.310 nan 0.000 0.486 312 Y N -0.560 119.731 120.300 -0.016 0.000 2.588 312 Y HA 0.829 5.379 4.550 0.000 0.000 0.343 312 Y C -1.312 174.466 175.900 -0.204 0.000 1.065 312 Y CA -1.141 56.838 58.100 -0.202 0.000 1.038 312 Y CB 1.494 39.713 38.460 -0.402 0.000 1.297 312 Y HN 0.995 nan 8.280 nan 0.000 0.467 313 K N 3.827 123.900 120.400 -0.544 0.000 2.532 313 K HA 0.711 5.031 4.320 0.000 0.000 0.265 313 K C -1.416 174.881 176.600 -0.506 0.000 0.948 313 K CA -0.811 55.129 56.287 -0.579 0.000 0.842 313 K CB 2.890 35.194 32.500 -0.326 0.000 1.392 313 K HN 0.913 nan 8.250 nan 0.000 0.436 314 I N -1.776 118.489 120.570 -0.509 0.000 4.030 314 I HA 0.529 4.699 4.170 0.000 0.000 0.248 314 I C -0.022 175.900 176.117 -0.324 0.000 1.284 314 I CA -0.950 60.044 61.300 -0.511 0.000 1.223 314 I CB 1.201 38.807 38.000 -0.657 0.000 1.446 314 I HN 0.749 nan 8.210 nan 0.000 0.519 315 N N -1.715 116.811 118.700 -0.289 0.000 2.104 315 N HA 0.126 4.866 4.740 0.000 0.000 0.227 315 N C -0.818 174.615 175.510 -0.129 0.000 1.321 315 N CA 0.170 53.116 53.050 -0.174 0.000 0.877 315 N CB 0.992 39.397 38.487 -0.136 0.000 1.117 315 N HN 0.533 nan 8.380 nan 0.000 0.486 316 Q N 0.175 119.890 119.800 -0.141 0.000 2.359 316 Q HA 0.310 4.650 4.340 0.000 0.000 0.274 316 Q C -0.001 175.949 176.000 -0.083 0.000 1.074 316 Q CA -0.547 55.202 55.803 -0.090 0.000 0.810 316 Q CB 1.746 30.447 28.738 -0.061 0.000 1.342 316 Q HN 0.080 nan 8.270 nan 0.000 0.427 317 Q N 0.360 120.124 119.800 -0.059 0.000 2.119 317 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 317 Q C 1.389 177.369 176.000 -0.034 0.000 0.972 317 Q CA 1.832 57.606 55.803 -0.048 0.000 0.847 317 Q CB -0.225 28.491 28.738 -0.037 0.000 0.903 317 Q HN 0.875 nan 8.270 nan 0.000 0.433 318 T N -2.632 111.906 114.554 -0.027 0.000 3.439 318 T HA 0.395 4.745 4.350 0.000 0.000 0.251 318 T C 1.027 175.727 174.700 -0.000 0.000 1.108 318 T CA 0.515 62.608 62.100 -0.012 0.000 0.982 318 T CB 0.063 68.925 68.868 -0.010 0.000 1.024 318 T HN 0.205 nan 8.240 nan 0.000 0.573 319 A N 0.229 123.044 122.820 -0.009 0.000 2.263 319 A HA 0.474 4.794 4.320 0.000 0.000 0.200 319 A C 1.813 179.409 177.584 0.021 0.000 1.428 319 A CA -0.247 51.800 52.037 0.016 0.000 1.050 319 A CB 0.086 19.068 19.000 -0.031 0.000 1.226 319 A HN 0.497 nan 8.150 nan 0.000 0.501 320 I N 0.443 121.005 120.570 -0.013 0.000 2.454 320 I HA -0.149 4.021 4.170 0.000 0.000 0.254 320 I C 2.151 178.282 176.117 0.023 0.000 1.156 320 I CA 1.575 62.869 61.300 -0.010 0.000 1.433 320 I CB -0.242 37.737 38.000 -0.034 0.000 1.082 320 I HN 0.393 nan 8.210 nan 0.000 0.432 321 G N 0.081 108.897 108.800 0.027 0.000 3.088 321 G HA2 -0.053 3.907 3.960 0.000 0.000 0.217 321 G HA3 -0.053 3.907 3.960 0.000 0.000 0.217 321 G C 0.472 175.405 174.900 0.055 0.000 1.159 321 G CA -0.169 44.952 45.100 0.035 0.000 0.760 321 G HN 0.134 nan 8.290 nan 0.000 0.550 322 N N 2.006 120.752 118.700 0.077 0.000 2.555 322 N HA 0.170 4.910 4.740 0.000 0.000 0.244 322 N C 0.476 176.066 175.510 0.135 0.000 1.114 322 N CA -0.343 52.771 53.050 0.107 0.000 0.963 322 N CB 0.879 39.446 38.487 0.133 0.000 1.276 322 N HN 0.019 nan 8.380 nan 0.000 0.510 323 V N 1.404 121.382 119.914 0.107 0.000 2.475 323 V HA 0.284 4.404 4.120 0.000 0.000 0.292 323 V C 0.794 176.960 176.094 0.121 0.000 1.003 323 V CA -1.155 61.205 62.300 0.101 0.000 1.120 323 V CB -0.566 31.302 31.823 0.076 0.000 0.937 323 V HN 0.558 nan 8.190 nan 0.000 0.476 324 A N 4.119 127.004 122.820 0.107 0.000 2.253 324 A HA 0.660 4.980 4.320 0.000 0.000 0.316 324 A C 0.472 178.097 177.584 0.068 0.000 1.327 324 A CA -0.357 51.744 52.037 0.107 0.000 0.917 324 A CB 0.322 19.298 19.000 -0.039 0.000 1.162 324 A HN 0.871 nan 8.150 nan 0.000 0.535 325 T N 2.989 117.607 114.554 0.106 0.000 2.909 325 T HA 0.375 4.725 4.350 0.000 0.000 0.286 325 T C 1.320 176.075 174.700 0.093 0.000 1.002 325 T CA -0.239 61.904 62.100 0.073 0.000 1.074 325 T CB 0.953 69.856 68.868 0.058 0.000 0.984 325 T HN 0.498 nan 8.240 nan 0.000 0.495 326 L N 1.820 123.075 121.223 0.053 0.000 2.253 326 L HA 0.224 4.564 4.340 0.000 0.000 0.205 326 L C 2.647 179.532 176.870 0.025 0.000 1.078 326 L CA 0.452 55.324 54.840 0.052 0.000 0.805 326 L CB -0.331 41.734 42.059 0.010 0.000 0.963 326 L HN 0.853 nan 8.230 nan 0.000 0.459 327 G N -0.815 107.990 108.800 0.009 0.000 2.625 327 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 327 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 327 G C 1.393 176.281 174.900 -0.020 0.000 1.132 327 G CA 0.975 46.070 45.100 -0.008 0.000 0.782 327 G HN 0.247 nan 8.290 nan 0.000 0.538 328 T N 1.497 116.039 114.554 -0.021 0.000 2.624 328 T HA -0.157 4.193 4.350 0.000 0.000 0.268 328 T C 2.166 176.829 174.700 -0.061 0.000 1.041 328 T CA 1.178 63.251 62.100 -0.045 0.000 1.159 328 T CB -0.138 68.693 68.868 -0.062 0.000 0.863 328 T HN 0.176 nan 8.240 nan 0.000 0.434 329 M N 0.659 120.216 119.600 -0.073 0.000 2.428 329 M HA 0.331 4.811 4.480 0.000 0.000 0.239 329 M C 1.138 177.402 176.300 -0.060 0.000 1.121 329 M CA 0.247 55.500 55.300 -0.078 0.000 1.019 329 M CB -0.398 32.141 32.600 -0.103 0.000 1.485 329 M HN 0.453 nan 8.290 nan 0.000 0.484 330 G N 1.045 109.815 108.800 -0.049 0.000 2.357 330 G HA2 0.017 3.977 3.960 0.000 0.000 0.643 330 G HA3 0.017 3.977 3.960 0.000 0.000 0.643 330 G C -3.273 171.602 174.900 -0.041 0.000 1.358 330 G CA -1.381 43.694 45.100 -0.042 0.000 0.986 330 G HN -0.027 nan 8.290 nan 0.000 0.620 331 P HA 0.397 nan 4.420 nan 0.000 0.264 331 P C 0.167 177.440 177.300 -0.044 0.000 1.183 331 P CA 0.791 63.869 63.100 -0.036 0.000 0.763 331 P CB 0.717 32.396 31.700 -0.035 0.000 0.807 332 A N 2.491 125.284 122.820 -0.044 0.000 2.415 332 A HA 0.482 4.802 4.320 0.000 0.000 0.309 332 A C 0.240 177.787 177.584 -0.063 0.000 1.356 332 A CA 0.240 52.242 52.037 -0.058 0.000 0.998 332 A CB -0.508 18.461 19.000 -0.052 0.000 1.145 332 A HN 0.397 nan 8.150 nan 0.000 0.545 333 S N 1.882 117.543 115.700 -0.064 0.000 2.543 333 S HA 0.576 5.046 4.470 0.000 0.000 0.271 333 S C -1.313 173.264 174.600 -0.039 0.000 1.148 333 S CA -0.373 57.794 58.200 -0.056 0.000 0.914 333 S CB 1.325 64.495 63.200 -0.050 0.000 1.096 333 S HN 0.715 nan 8.310 nan 0.000 0.471 334 V N 4.418 124.323 119.914 -0.015 0.000 2.487 334 V HA 0.727 4.848 4.120 0.000 0.000 0.298 334 V C -0.019 176.132 176.094 0.096 0.000 1.028 334 V CA -0.540 61.788 62.300 0.047 0.000 0.860 334 V CB 1.632 33.499 31.823 0.075 0.000 0.991 334 V HN 0.960 nan 8.190 nan 0.000 0.427 335 S N 4.733 120.495 115.700 0.104 0.000 2.568 335 S HA 0.937 5.407 4.470 0.000 0.000 0.302 335 S C -0.920 173.810 174.600 0.216 0.000 1.082 335 S CA -0.667 57.559 58.200 0.043 0.000 1.009 335 S CB 1.995 65.176 63.200 -0.032 0.000 1.069 335 S HN 0.669 nan 8.310 nan 0.000 0.500 336 F N -0.887 119.141 119.950 0.130 0.000 2.578 336 F HA 0.821 5.348 4.527 0.000 0.000 0.311 336 F C -0.372 175.502 175.800 0.123 0.000 1.094 336 F CA -0.962 57.122 58.000 0.139 0.000 0.923 336 F CB 1.722 40.844 39.000 0.205 0.000 1.230 336 F HN 0.635 nan 8.300 nan 0.000 0.450 337 S N 1.780 117.604 115.700 0.206 0.000 2.605 337 S HA 0.710 5.180 4.470 0.000 0.000 0.308 337 S C -1.187 173.485 174.600 0.120 0.000 1.113 337 S CA -0.408 57.853 58.200 0.102 0.000 1.049 337 S CB 1.056 64.281 63.200 0.042 0.000 1.001 337 S HN 0.740 nan 8.310 nan 0.000 0.480 338 S N 3.441 119.209 115.700 0.113 0.000 2.451 338 S HA 0.664 5.134 4.470 0.000 0.000 0.301 338 S C 0.634 175.261 174.600 0.045 0.000 1.116 338 S CA -0.746 57.504 58.200 0.084 0.000 1.093 338 S CB 1.424 64.691 63.200 0.111 0.000 1.017 338 S HN 0.989 nan 8.310 nan 0.000 0.482 339 G N 0.906 109.723 108.800 0.028 0.000 2.491 339 G HA2 0.260 4.220 3.960 0.000 0.000 0.238 339 G HA3 0.260 4.220 3.960 0.000 0.000 0.238 339 G C 0.377 175.288 174.900 0.019 0.000 1.277 339 G CA -0.369 44.743 45.100 0.020 0.000 0.851 339 G HN 0.996 nan 8.290 nan 0.000 0.573 340 N N -0.170 118.542 118.700 0.021 0.000 2.857 340 N HA -0.281 4.459 4.740 0.000 0.000 0.242 340 N C 1.736 177.258 175.510 0.021 0.000 0.983 340 N CA 0.883 53.946 53.050 0.022 0.000 0.934 340 N CB -0.937 37.563 38.487 0.021 0.000 1.115 340 N HN 0.729 nan 8.380 nan 0.000 0.593 341 G N 0.771 109.585 108.800 0.023 0.000 2.469 341 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 341 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 341 G C 1.212 176.122 174.900 0.018 0.000 1.150 341 G CA 1.361 46.480 45.100 0.031 0.000 0.763 341 G HN 0.350 nan 8.290 nan 0.000 0.561 342 N N -0.168 118.530 118.700 -0.002 0.000 2.270 342 N HA 0.126 4.866 4.740 0.000 0.000 0.198 342 N C 0.067 175.574 175.510 -0.005 0.000 1.117 342 N CA -0.131 52.912 53.050 -0.013 0.000 0.845 342 N CB 0.792 39.258 38.487 -0.034 0.000 0.980 342 N HN 0.073 nan 8.380 nan 0.000 0.486 343 V N 3.224 123.142 119.914 0.007 0.000 2.479 343 V HA 0.123 4.243 4.120 0.000 0.000 0.281 343 V C -1.992 174.107 176.094 0.008 0.000 1.031 343 V CA -1.253 61.052 62.300 0.008 0.000 1.038 343 V CB 0.655 32.489 31.823 0.018 0.000 0.981 343 V HN -0.005 nan 8.190 nan 0.000 0.478 344 P HA 0.247 nan 4.420 nan 0.000 0.263 344 P C 0.947 178.249 177.300 0.003 0.000 1.195 344 P CA 1.289 64.382 63.100 -0.011 0.000 0.762 344 P CB 0.608 32.284 31.700 -0.039 0.000 0.799 345 G N 1.480 110.298 108.800 0.029 0.000 2.352 345 G HA2 -0.263 3.697 3.960 0.000 0.000 0.204 345 G HA3 -0.263 3.697 3.960 0.000 0.000 0.204 345 G C 0.941 175.905 174.900 0.107 0.000 1.004 345 G CA 0.138 45.274 45.100 0.061 0.000 0.648 345 G HN 0.365 nan 8.290 nan 0.000 0.491 346 V N 0.823 120.785 119.914 0.080 0.000 2.323 346 V HA 0.201 4.321 4.120 0.000 0.000 0.244 346 V C 2.468 178.629 176.094 0.112 0.000 1.041 346 V CA 2.229 64.573 62.300 0.073 0.000 1.025 346 V CB -0.177 31.669 31.823 0.039 0.000 0.656 346 V HN 0.390 nan 8.190 nan 0.000 0.451 347 L N -1.616 119.690 121.223 0.138 0.000 2.803 347 L HA 0.329 4.669 4.340 0.000 0.000 0.246 347 L C 0.979 177.980 176.870 0.218 0.000 1.100 347 L CA 0.059 55.022 54.840 0.205 0.000 0.919 347 L CB 0.643 42.802 42.059 0.167 0.000 1.285 347 L HN 0.204 nan 8.230 nan 0.000 0.522 348 R N 1.610 122.193 120.500 0.138 0.000 2.574 348 R HA 0.444 4.784 4.340 0.000 0.000 0.288 348 R C -3.023 173.307 176.300 0.050 0.000 1.004 348 R CA -1.408 54.740 56.100 0.079 0.000 0.895 348 R CB 2.975 33.288 30.300 0.021 0.000 1.191 348 R HN -0.266 nan 8.270 nan 0.000 0.444 349 P HA 0.402 nan 4.420 nan 0.000 0.286 349 P C -0.604 176.741 177.300 0.076 0.000 1.292 349 P CA -0.738 62.371 63.100 0.015 0.000 0.842 349 P CB 1.444 33.118 31.700 -0.044 0.000 1.207 350 I N -3.545 117.071 120.570 0.076 0.000 2.910 350 I HA 0.682 4.852 4.170 0.000 0.000 0.310 350 I C -0.950 175.163 176.117 -0.007 0.000 1.043 350 I CA -0.771 60.540 61.300 0.018 0.000 1.053 350 I CB 2.259 40.257 38.000 -0.004 0.000 1.242 350 I HN 0.046 nan 8.210 nan 0.000 0.452 351 T N 5.159 119.651 114.554 -0.103 0.000 2.809 351 T HA 0.546 4.896 4.350 0.000 0.000 0.284 351 T C -0.364 174.248 174.700 -0.146 0.000 0.992 351 T CA -0.421 61.620 62.100 -0.098 0.000 0.957 351 T CB 1.206 70.005 68.868 -0.115 0.000 0.942 351 T HN 0.371 nan 8.240 nan 0.000 0.439 352 L N 3.324 124.489 121.223 -0.096 0.000 2.289 352 L HA 0.702 5.042 4.340 0.000 0.000 0.285 352 L C -0.514 176.312 176.870 -0.073 0.000 1.049 352 L CA -1.046 53.733 54.840 -0.102 0.000 0.804 352 L CB 1.452 43.450 42.059 -0.103 0.000 1.195 352 L HN 0.309 nan 8.230 nan 0.000 0.428 353 V N 2.816 122.705 119.914 -0.041 0.000 2.380 353 V HA 0.541 4.661 4.120 0.000 0.000 0.286 353 V C 0.172 176.327 176.094 0.101 0.000 1.015 353 V CA -0.504 61.806 62.300 0.018 0.000 0.834 353 V CB 1.520 33.360 31.823 0.029 0.000 1.009 353 V HN 0.859 nan 8.190 nan 0.000 0.428 354 A N 5.406 128.280 122.820 0.090 0.000 2.301 354 A HA 0.874 5.194 4.320 0.000 0.000 0.312 354 A C -0.853 176.949 177.584 0.363 0.000 1.182 354 A CA -0.421 51.723 52.037 0.178 0.000 0.826 354 A CB 0.653 19.741 19.000 0.147 0.000 1.134 354 A HN 1.043 nan 8.150 nan 0.000 0.501 355 Y N 0.230 120.715 120.300 0.309 0.000 2.446 355 Y HA 0.752 5.302 4.550 0.000 0.000 0.345 355 Y C -0.332 175.665 175.900 0.162 0.000 0.984 355 Y CA -0.918 57.330 58.100 0.247 0.000 1.058 355 Y CB 1.270 39.828 38.460 0.162 0.000 1.220 355 Y HN 0.858 nan 8.280 nan 0.000 0.455 356 E N 1.533 121.786 120.200 0.089 0.000 2.433 356 E HA 0.448 4.798 4.350 0.000 0.000 0.278 356 E C -1.202 175.350 176.600 -0.080 0.000 0.976 356 E CA -1.402 54.920 56.400 -0.129 0.000 0.793 356 E CB 1.712 31.114 29.700 -0.497 0.000 1.311 356 E HN 0.630 nan 8.360 nan 0.000 0.460 357 K N 0.934 121.286 120.400 -0.080 0.000 3.096 357 K HA -0.182 4.138 4.320 0.000 0.000 0.266 357 K C -0.520 176.089 176.600 0.015 0.000 1.043 357 K CA 0.911 57.168 56.287 -0.050 0.000 0.758 357 K CB -1.590 30.853 32.500 -0.094 0.000 1.260 357 K HN 0.620 nan 8.250 nan 0.000 0.481 358 M N 0.448 120.093 119.600 0.076 0.000 2.367 358 M HA 0.112 4.592 4.480 0.000 0.000 0.339 358 M C 0.607 176.942 176.300 0.059 0.000 1.177 358 M CA -0.266 55.083 55.300 0.081 0.000 1.068 358 M CB 1.521 34.197 32.600 0.127 0.000 1.602 358 M HN -0.027 nan 8.290 nan 0.000 0.457 359 T N 4.326 118.901 114.554 0.036 0.000 2.829 359 T HA 0.141 4.491 4.350 0.000 0.000 0.293 359 T C -2.323 172.399 174.700 0.037 0.000 0.970 359 T CA -0.702 61.415 62.100 0.028 0.000 1.168 359 T CB -0.225 68.653 68.868 0.017 0.000 0.911 359 T HN 0.329 nan 8.240 nan 0.000 0.535 360 P HA 0.113 nan 4.420 nan 0.000 0.267 360 P C 0.814 178.135 177.300 0.035 0.000 1.201 360 P CA -0.027 63.101 63.100 0.047 0.000 0.775 360 P CB 0.259 31.983 31.700 0.040 0.000 0.854 361 L N -2.049 119.196 121.223 0.038 0.000 4.884 361 L HA -0.265 4.075 4.340 0.000 0.000 0.430 361 L C 0.708 177.587 176.870 0.017 0.000 1.087 361 L CA 0.722 55.578 54.840 0.026 0.000 1.033 361 L CB -2.393 39.678 42.059 0.021 0.000 2.030 361 L HN 0.536 nan 8.230 nan 0.000 0.762 362 S N 0.716 116.424 115.700 0.014 0.000 2.681 362 S HA 0.800 5.270 4.470 0.000 0.000 0.270 362 S C 0.020 174.609 174.600 -0.019 0.000 1.209 362 S CA -0.669 57.530 58.200 -0.002 0.000 0.988 362 S CB 2.252 65.450 63.200 -0.004 0.000 1.006 362 S HN 0.330 nan 8.310 nan 0.000 0.558 363 I N -0.549 120.002 120.570 -0.032 0.000 2.406 363 I HA 0.577 4.747 4.170 0.000 0.000 0.290 363 I C -1.078 174.987 176.117 -0.088 0.000 0.999 363 I CA -1.163 60.106 61.300 -0.052 0.000 1.124 363 I CB 1.367 39.350 38.000 -0.029 0.000 1.289 363 I HN 0.525 nan 8.210 nan 0.000 0.441 364 L N 5.835 126.966 121.223 -0.153 0.000 2.259 364 L HA 0.401 4.741 4.340 0.000 0.000 0.288 364 L C 0.237 177.027 176.870 -0.133 0.000 1.051 364 L CA 0.425 55.146 54.840 -0.199 0.000 0.824 364 L CB 1.105 42.917 42.059 -0.412 0.000 1.206 364 L HN 0.812 nan 8.230 nan 0.000 0.429 365 T N 4.512 119.026 114.554 -0.067 0.000 2.780 365 T HA 0.516 4.866 4.350 0.000 0.000 0.294 365 T C -0.605 174.101 174.700 0.009 0.000 0.949 365 T CA -0.331 61.758 62.100 -0.018 0.000 1.074 365 T CB 0.336 69.202 68.868 -0.004 0.000 0.910 365 T HN 0.365 nan 8.240 nan 0.000 0.501 366 V N 4.888 124.836 119.914 0.056 0.000 2.378 366 V HA 0.735 4.855 4.120 0.000 0.000 0.288 366 V C 0.161 176.332 176.094 0.129 0.000 1.016 366 V CA -0.934 61.433 62.300 0.112 0.000 0.840 366 V CB 1.214 33.132 31.823 0.159 0.000 0.994 366 V HN 1.095 nan 8.190 nan 0.000 0.431 367 A N 3.918 126.794 122.820 0.094 0.000 2.303 367 A HA 0.890 5.210 4.320 0.000 0.000 0.320 367 A C 0.224 177.830 177.584 0.037 0.000 1.192 367 A CA -0.144 51.923 52.037 0.050 0.000 0.821 367 A CB 1.270 20.283 19.000 0.021 0.000 1.188 367 A HN 0.996 nan 8.150 nan 0.000 0.492 368 G N 0.229 109.028 108.800 -0.001 0.000 2.453 368 G HA2 0.601 4.561 3.960 0.000 0.000 0.323 368 G HA3 0.601 4.561 3.960 0.000 0.000 0.323 368 G C -1.205 173.632 174.900 -0.104 0.000 1.198 368 G CA -0.573 44.466 45.100 -0.103 0.000 0.959 368 G HN 0.994 nan 8.290 nan 0.000 0.482 369 V N 0.550 120.368 119.914 -0.160 0.000 2.623 369 V HA 0.652 4.772 4.120 0.000 0.000 0.304 369 V C -0.397 175.612 176.094 -0.142 0.000 1.054 369 V CA -0.858 61.380 62.300 -0.103 0.000 0.882 369 V CB 1.720 33.500 31.823 -0.072 0.000 1.002 369 V HN 0.831 nan 8.190 nan 0.000 0.424 370 S N 3.935 119.579 115.700 -0.093 0.000 2.538 370 S HA 0.625 5.095 4.470 0.000 0.000 0.288 370 S C -0.919 173.570 174.600 -0.186 0.000 1.108 370 S CA -0.933 57.148 58.200 -0.199 0.000 0.971 370 S CB 1.693 64.783 63.200 -0.183 0.000 1.041 370 S HN 0.732 nan 8.310 nan 0.000 0.483 371 N N 1.512 120.024 118.700 -0.314 0.000 2.354 371 N HA 0.479 5.219 4.740 0.000 0.000 0.287 371 N C -1.628 173.704 175.510 -0.297 0.000 1.016 371 N CA -0.290 52.662 53.050 -0.165 0.000 0.871 371 N CB 1.484 39.932 38.487 -0.065 0.000 1.299 371 N HN 0.518 nan 8.380 nan 0.000 0.482 372 Y N 0.040 120.318 120.300 -0.036 0.000 2.587 372 Y HA 0.361 4.912 4.550 0.000 0.000 0.337 372 Y C 0.506 176.381 175.900 -0.041 0.000 1.065 372 Y CA -0.841 57.224 58.100 -0.059 0.000 1.126 372 Y CB 1.594 39.989 38.460 -0.109 0.000 1.279 372 Y HN 0.255 nan 8.280 nan 0.000 0.489 373 E N 2.191 122.456 120.200 0.108 0.000 2.145 373 E HA 0.528 4.878 4.350 0.000 0.000 0.270 373 E C -1.354 175.368 176.600 0.204 0.000 0.906 373 E CA -0.364 56.093 56.400 0.096 0.000 0.761 373 E CB 1.338 30.941 29.700 -0.162 0.000 1.116 373 E HN 0.431 nan 8.360 nan 0.000 0.408 374 L N 3.385 124.717 121.223 0.182 0.000 2.323 374 L HA 0.603 4.943 4.340 0.000 0.000 0.265 374 L C -0.354 176.668 176.870 0.253 0.000 1.012 374 L CA -1.043 53.852 54.840 0.092 0.000 0.820 374 L CB 1.867 43.600 42.059 -0.543 0.000 1.334 374 L HN 0.430 nan 8.230 nan 0.000 0.427 375 I N 2.519 123.281 120.570 0.319 0.000 2.382 375 I HA 0.301 4.471 4.170 0.000 0.000 0.285 375 I C -2.305 174.050 176.117 0.395 0.000 1.007 375 I CA -1.957 59.519 61.300 0.293 0.000 1.142 375 I CB 1.871 39.990 38.000 0.198 0.000 1.289 375 I HN 0.187 nan 8.210 nan 0.000 0.453 376 P HA -0.016 nan 4.420 nan 0.000 0.266 376 P C -0.791 176.525 177.300 0.026 0.000 1.195 376 P CA -0.098 63.094 63.100 0.154 0.000 0.768 376 P CB 0.284 32.027 31.700 0.071 0.000 0.838 377 N N 3.917 122.551 118.700 -0.111 0.000 2.482 377 N HA 0.108 4.848 4.740 0.000 0.000 0.260 377 N C -1.520 173.950 175.510 -0.067 0.000 1.236 377 N CA -1.260 51.745 53.050 -0.076 0.000 0.938 377 N CB -0.255 38.160 38.487 -0.120 0.000 1.128 377 N HN 0.229 nan 8.380 nan 0.000 0.448 378 P HA -0.244 nan 4.420 nan 0.000 0.218 378 P C 0.651 177.924 177.300 -0.044 0.000 1.146 378 P CA 1.355 64.437 63.100 -0.030 0.000 0.820 378 P CB 0.219 31.906 31.700 -0.022 0.000 0.778 379 E N -0.143 120.020 120.200 -0.063 0.000 2.046 379 E HA -0.045 4.305 4.350 0.000 0.000 0.190 379 E C 2.211 178.765 176.600 -0.075 0.000 0.982 379 E CA 0.706 57.066 56.400 -0.066 0.000 0.800 379 E CB -0.678 28.977 29.700 -0.075 0.000 0.756 379 E HN 0.302 nan 8.360 nan 0.000 0.449 380 L N 0.686 121.844 121.223 -0.109 0.000 2.291 380 L HA -0.081 4.259 4.340 0.000 0.000 0.214 380 L C 2.397 179.228 176.870 -0.065 0.000 1.120 380 L CA 0.229 55.001 54.840 -0.113 0.000 0.799 380 L CB -0.117 41.816 42.059 -0.210 0.000 0.925 380 L HN 0.125 nan 8.230 nan 0.000 0.446 381 L N -0.536 120.656 121.223 -0.050 0.000 2.201 381 L HA -0.222 4.118 4.340 0.000 0.000 0.212 381 L C 2.375 179.229 176.870 -0.026 0.000 1.105 381 L CA 1.135 55.958 54.840 -0.027 0.000 0.775 381 L CB -0.377 41.670 42.059 -0.020 0.000 0.913 381 L HN 0.256 nan 8.230 nan 0.000 0.440 382 K N -0.166 120.216 120.400 -0.031 0.000 2.209 382 K HA -0.123 4.197 4.320 0.000 0.000 0.204 382 K C 1.282 177.868 176.600 -0.023 0.000 1.048 382 K CA 1.072 57.344 56.287 -0.026 0.000 0.940 382 K CB 0.020 32.504 32.500 -0.028 0.000 0.729 382 K HN 0.396 nan 8.250 nan 0.000 0.451 383 N N -0.830 117.855 118.700 -0.024 0.000 2.211 383 N HA 0.073 4.813 4.740 0.000 0.000 0.216 383 N C -0.256 175.247 175.510 -0.012 0.000 1.240 383 N CA -0.004 53.035 53.050 -0.018 0.000 0.895 383 N CB 0.781 39.257 38.487 -0.019 0.000 1.102 383 N HN 0.065 nan 8.380 nan 0.000 0.498 384 M N 2.115 121.709 119.600 -0.010 0.000 2.180 384 M HA 0.276 4.756 4.480 0.000 0.000 0.350 384 M C -0.733 175.566 176.300 -0.001 0.000 1.125 384 M CA -0.484 54.819 55.300 0.005 0.000 1.031 384 M CB 1.626 34.241 32.600 0.025 0.000 1.623 384 M HN -0.319 nan 8.290 nan 0.000 0.451 385 V N 3.505 123.416 119.914 -0.005 0.000 2.614 385 V HA 0.326 4.446 4.120 0.000 0.000 0.291 385 V C 0.432 176.504 176.094 -0.035 0.000 1.049 385 V CA -0.515 61.770 62.300 -0.025 0.000 1.038 385 V CB 0.709 32.516 31.823 -0.027 0.000 0.980 385 V HN 0.901 nan 8.190 nan 0.000 0.481 386 T N 3.251 117.764 114.554 -0.068 0.000 2.855 386 T HA 0.788 5.138 4.350 0.000 0.000 0.281 386 T C -0.491 174.100 174.700 -0.182 0.000 1.007 386 T CA -0.981 61.056 62.100 -0.106 0.000 1.009 386 T CB 1.538 70.346 68.868 -0.099 0.000 0.983 386 T HN 0.681 nan 8.240 nan 0.000 0.455 387 R N 1.235 121.591 120.500 -0.240 0.000 2.744 387 R HA 0.424 4.764 4.340 0.000 0.000 0.279 387 R C -0.954 175.176 176.300 -0.283 0.000 0.977 387 R CA -0.943 55.008 56.100 -0.249 0.000 0.906 387 R CB 1.852 32.056 30.300 -0.161 0.000 1.197 387 R HN 0.660 nan 8.270 nan 0.000 0.463 388 Y N 0.299 120.556 120.300 -0.073 0.000 2.457 388 Y HA 0.107 4.657 4.550 0.000 0.000 0.341 388 Y C 1.703 177.602 175.900 -0.002 0.000 1.240 388 Y CA 0.020 58.117 58.100 -0.004 0.000 1.437 388 Y CB 0.626 39.101 38.460 0.024 0.000 1.328 388 Y HN 0.729 nan 8.280 nan 0.000 0.588 389 G N 2.685 111.682 108.800 0.330 0.000 2.559 389 G HA2 0.023 3.983 3.960 0.000 0.000 0.235 389 G HA3 0.023 3.983 3.960 0.000 0.000 0.235 389 G C -0.553 174.455 174.900 0.180 0.000 1.266 389 G CA -0.690 44.571 45.100 0.269 0.000 0.847 389 G HN 0.573 nan 8.290 nan 0.000 0.583 390 K N -0.181 120.302 120.400 0.138 0.000 2.518 390 K HA -0.079 4.241 4.320 0.000 0.000 0.276 390 K C -0.388 176.309 176.600 0.161 0.000 0.974 390 K CA 0.124 56.488 56.287 0.128 0.000 0.986 390 K CB 0.429 32.984 32.500 0.092 0.000 0.901 390 K HN 0.495 nan 8.250 nan 0.000 0.497 391 Y N 2.801 123.118 120.300 0.027 0.000 2.584 391 Y HA -0.001 4.549 4.550 0.000 0.000 0.351 391 Y C -0.469 175.434 175.900 0.005 0.000 1.030 391 Y CA -0.361 57.745 58.100 0.010 0.000 1.332 391 Y CB 0.147 38.609 38.460 0.004 0.000 1.148 391 Y HN 0.421 nan 8.280 nan 0.000 0.528 392 D N 8.477 128.678 120.400 -0.331 0.000 2.468 392 D HA 0.312 4.952 4.640 0.000 0.000 0.272 392 D C -2.177 173.899 176.300 -0.372 0.000 1.221 392 D CA -1.960 51.843 54.000 -0.329 0.000 0.860 392 D CB 1.290 42.012 40.800 -0.130 0.000 1.190 392 D HN 0.298 nan 8.370 nan 0.000 0.509 393 P HA -0.034 nan 4.420 nan 0.000 0.217 393 P C 0.862 178.057 177.300 -0.175 0.000 1.150 393 P CA 0.831 63.723 63.100 -0.347 0.000 0.832 393 P CB 0.565 32.043 31.700 -0.371 0.000 0.787 394 E N -1.265 118.842 120.200 -0.155 0.000 2.472 394 E HA 0.132 4.482 4.350 0.000 0.000 0.196 394 E C 2.049 178.636 176.600 -0.022 0.000 1.033 394 E CA 0.382 56.739 56.400 -0.072 0.000 0.886 394 E CB -0.717 28.943 29.700 -0.066 0.000 0.944 394 E HN 0.180 nan 8.360 nan 0.000 0.492 395 G N 1.775 110.547 108.800 -0.047 0.000 2.491 395 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 395 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 395 G C 1.556 176.510 174.900 0.089 0.000 1.180 395 G CA 0.839 45.962 45.100 0.039 0.000 0.774 395 G HN 0.268 nan 8.290 nan 0.000 0.562 396 L N 0.940 122.129 121.223 -0.056 0.000 2.056 396 L HA 0.054 4.394 4.340 0.000 0.000 0.207 396 L C 2.431 179.232 176.870 -0.116 0.000 1.078 396 L CA 1.670 56.405 54.840 -0.175 0.000 0.749 396 L CB -0.601 41.259 42.059 -0.331 0.000 0.901 396 L HN 0.086 nan 8.230 nan 0.000 0.433 397 N N -1.299 117.379 118.700 -0.038 0.000 2.104 397 N HA -0.277 4.463 4.740 0.000 0.000 0.190 397 N C 1.788 177.357 175.510 0.097 0.000 1.024 397 N CA 1.604 54.664 53.050 0.017 0.000 0.853 397 N CB -0.640 37.867 38.487 0.033 0.000 1.008 397 N HN 0.428 nan 8.380 nan 0.000 0.424 398 Y N 1.415 121.718 120.300 0.004 0.000 2.128 398 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 398 Y C 2.260 178.194 175.900 0.057 0.000 1.154 398 Y CA 1.533 59.658 58.100 0.042 0.000 1.149 398 Y CB -0.729 37.760 38.460 0.049 0.000 0.976 398 Y HN 0.095 nan 8.280 nan 0.000 0.505 399 A N 0.095 122.943 122.820 0.046 0.000 1.902 399 A HA -0.192 4.128 4.320 0.000 0.000 0.217 399 A C 2.259 179.866 177.584 0.038 0.000 1.181 399 A CA 1.861 53.891 52.037 -0.012 0.000 0.623 399 A CB -0.582 18.468 19.000 0.083 0.000 0.818 399 A HN 0.489 nan 8.150 nan 0.000 0.443 400 K N -1.024 119.404 120.400 0.047 0.000 2.103 400 K HA -0.148 4.172 4.320 0.000 0.000 0.207 400 K C 2.118 178.729 176.600 0.019 0.000 1.048 400 K CA 1.605 57.949 56.287 0.095 0.000 0.930 400 K CB -0.249 32.284 32.500 0.056 0.000 0.716 400 K HN 0.620 nan 8.250 nan 0.000 0.444 401 M N 0.648 120.241 119.600 -0.013 0.000 2.236 401 M HA -0.108 4.372 4.480 0.000 0.000 0.266 401 M C 1.639 177.923 176.300 -0.027 0.000 1.070 401 M CA 1.299 56.587 55.300 -0.022 0.000 1.137 401 M CB 0.114 32.745 32.600 0.053 0.000 1.378 401 M HN 0.008 nan 8.290 nan 0.000 0.426 402 I N 1.165 121.682 120.570 -0.087 0.000 2.252 402 I HA -0.231 3.939 4.170 0.000 0.000 0.245 402 I C 2.355 178.466 176.117 -0.009 0.000 1.102 402 I CA 1.200 62.471 61.300 -0.050 0.000 1.385 402 I CB -1.501 36.409 38.000 -0.149 0.000 1.064 402 I HN 0.361 nan 8.210 nan 0.000 0.414 403 L N 0.079 121.289 121.223 -0.022 0.000 2.191 403 L HA -0.199 4.141 4.340 0.000 0.000 0.212 403 L C 2.713 179.554 176.870 -0.048 0.000 1.103 403 L CA 1.166 55.999 54.840 -0.012 0.000 0.769 403 L CB -0.564 41.508 42.059 0.023 0.000 0.908 403 L HN 0.272 nan 8.230 nan 0.000 0.438 404 S N -0.397 115.239 115.700 -0.107 0.000 2.343 404 S HA -0.184 4.286 4.470 0.000 0.000 0.219 404 S C 1.566 175.989 174.600 -0.294 0.000 1.033 404 S CA 0.955 59.007 58.200 -0.247 0.000 1.014 404 S CB -0.256 62.695 63.200 -0.415 0.000 0.915 404 S HN 0.485 nan 8.310 nan 0.000 0.435 405 H N 1.278 120.349 119.070 0.002 0.000 2.704 405 H HA 0.251 4.807 4.556 0.000 0.000 0.315 405 H C 1.722 177.053 175.328 0.004 0.000 1.117 405 H CA -0.050 56.000 56.048 0.003 0.000 1.129 405 H CB -0.262 29.505 29.762 0.007 0.000 1.439 405 H HN 0.417 nan 8.280 nan 0.000 0.528 406 R N 1.351 121.880 120.500 0.048 0.000 2.152 406 R HA -0.111 4.229 4.340 0.000 0.000 0.232 406 R C 0.833 177.144 176.300 0.017 0.000 1.117 406 R CA 1.175 57.292 56.100 0.029 0.000 0.981 406 R CB 0.340 30.635 30.300 -0.009 0.000 0.870 406 R HN 0.476 nan 8.270 nan 0.000 0.451 407 E N -0.226 119.986 120.200 0.020 0.000 2.166 407 E HA -0.109 4.241 4.350 0.000 0.000 0.192 407 E C 1.739 178.351 176.600 0.020 0.000 0.967 407 E CA 0.300 56.702 56.400 0.004 0.000 0.840 407 E CB -0.006 29.693 29.700 -0.001 0.000 0.795 407 E HN 0.433 nan 8.360 nan 0.000 0.470 408 E N 1.355 121.587 120.200 0.053 0.000 2.012 408 E HA -0.146 4.204 4.350 0.000 0.000 0.197 408 E C 0.969 177.592 176.600 0.037 0.000 1.007 408 E CA 0.605 57.033 56.400 0.046 0.000 0.816 408 E CB 0.003 29.741 29.700 0.063 0.000 0.762 408 E HN 0.025 nan 8.360 nan 0.000 0.451 409 L N 0.432 121.690 121.223 0.059 0.000 2.367 409 L HA 0.016 4.356 4.340 0.000 0.000 0.215 409 L C 0.531 177.428 176.870 0.044 0.000 1.197 409 L CA 0.143 55.022 54.840 0.064 0.000 0.836 409 L CB -0.001 42.120 42.059 0.103 0.000 1.242 409 L HN 0.067 nan 8.230 nan 0.000 0.553 410 D N -0.050 120.385 120.400 0.057 0.000 2.749 410 D HA 0.335 4.975 4.640 0.000 0.000 0.338 410 D C -0.839 175.417 176.300 -0.073 0.000 1.236 410 D CA -0.365 53.621 54.000 -0.024 0.000 0.845 410 D CB 0.064 40.846 40.800 -0.030 0.000 1.080 410 D HN 0.118 nan 8.370 nan 0.000 0.497 411 I N 1.631 122.195 120.570 -0.009 0.000 2.416 411 I HA 0.272 4.442 4.170 0.000 0.000 0.288 411 I C 0.773 176.770 176.117 -0.201 0.000 1.051 411 I CA 0.122 61.445 61.300 0.038 0.000 1.375 411 I CB 0.659 38.731 38.000 0.119 0.000 1.407 411 I HN -0.031 nan 8.210 nan 0.000 0.516 412 R N 2.862 123.089 120.500 -0.455 0.000 2.803 412 R HA 0.474 4.814 4.340 0.000 0.000 0.276 412 R C 0.824 176.996 176.300 -0.214 0.000 0.978 412 R CA -0.444 55.256 56.100 -0.667 0.000 0.939 412 R CB 1.646 31.021 30.300 -1.541 0.000 1.179 412 R HN 0.703 nan 8.270 nan 0.000 0.472 413 T N -2.768 111.698 114.554 -0.146 0.000 3.051 413 T HA 0.129 4.479 4.350 0.000 0.000 0.255 413 T C 0.586 175.314 174.700 0.046 0.000 1.085 413 T CA 0.228 62.341 62.100 0.021 0.000 1.109 413 T CB 0.348 69.213 68.868 -0.005 0.000 0.921 413 T HN 0.176 nan 8.240 nan 0.000 0.488 414 V N 1.724 121.576 119.914 -0.103 0.000 2.443 414 V HA 0.539 4.659 4.120 0.000 0.000 0.293 414 V C -1.444 174.588 176.094 -0.104 0.000 1.021 414 V CA -1.400 60.887 62.300 -0.022 0.000 0.848 414 V CB 1.063 32.862 31.823 -0.040 0.000 0.998 414 V HN 0.452 nan 8.190 nan 0.000 0.424 415 W N 2.918 124.217 121.300 -0.002 0.000 2.719 415 W HA 0.665 5.325 4.660 0.000 0.000 0.352 415 W C 0.363 176.908 176.519 0.044 0.000 1.085 415 W CA -0.969 56.400 57.345 0.041 0.000 1.187 415 W CB 1.180 30.688 29.460 0.081 0.000 1.417 415 W HN 0.302 nan 8.180 nan 0.000 0.557 416 R N 1.447 122.135 120.500 0.313 0.000 2.248 416 R HA 0.142 4.482 4.340 0.000 0.000 0.328 416 R C 0.997 177.456 176.300 0.265 0.000 1.067 416 R CA 0.002 56.237 56.100 0.224 0.000 0.924 416 R CB 0.615 31.015 30.300 0.166 0.000 1.013 416 R HN 0.552 nan 8.270 nan 0.000 0.454 417 T N 2.252 116.925 114.554 0.198 0.000 2.649 417 T HA -0.243 4.107 4.350 0.000 0.000 0.268 417 T C 1.743 176.553 174.700 0.182 0.000 1.036 417 T CA 2.037 64.246 62.100 0.181 0.000 1.157 417 T CB -0.079 68.860 68.868 0.118 0.000 0.861 417 T HN 0.705 nan 8.240 nan 0.000 0.445 418 E N 1.506 121.791 120.200 0.142 0.000 2.204 418 E HA -0.208 4.142 4.350 0.000 0.000 0.195 418 E C 1.713 178.384 176.600 0.120 0.000 0.990 418 E CA 1.305 57.770 56.400 0.109 0.000 0.821 418 E CB -0.240 29.512 29.700 0.086 0.000 0.750 418 E HN 0.611 nan 8.360 nan 0.000 0.477 419 E N -0.137 120.175 120.200 0.186 0.000 2.060 419 E HA -0.120 4.230 4.350 0.000 0.000 0.189 419 E C 1.947 178.676 176.600 0.215 0.000 0.974 419 E CA 0.790 57.323 56.400 0.222 0.000 0.808 419 E CB -0.366 29.518 29.700 0.305 0.000 0.768 419 E HN 0.287 nan 8.360 nan 0.000 0.453 420 Y N 2.534 122.897 120.300 0.104 0.000 2.193 420 Y HA -0.286 4.264 4.550 0.000 0.000 0.285 420 Y C 1.948 177.695 175.900 -0.255 0.000 1.166 420 Y CA 1.557 59.444 58.100 -0.356 0.000 1.181 420 Y CB 0.097 38.210 38.460 -0.577 0.000 0.976 420 Y HN -0.164 nan 8.280 nan 0.000 0.520 421 K N 0.429 120.745 120.400 -0.141 0.000 2.009 421 K HA -0.236 4.084 4.320 0.000 0.000 0.210 421 K C 2.143 178.626 176.600 -0.195 0.000 1.049 421 K CA 1.878 58.053 56.287 -0.186 0.000 0.929 421 K CB -0.526 31.960 32.500 -0.024 0.000 0.714 421 K HN 0.563 nan 8.250 nan 0.000 0.440 422 E N 1.221 121.367 120.200 -0.091 0.000 2.016 422 E HA -0.139 4.211 4.350 0.000 0.000 0.190 422 E C 1.615 178.171 176.600 -0.074 0.000 0.985 422 E CA 0.760 57.124 56.400 -0.060 0.000 0.802 422 E CB 0.088 29.784 29.700 -0.005 0.000 0.762 422 E HN 0.199 nan 8.360 nan 0.000 0.448 423 R N 0.095 120.574 120.500 -0.035 0.000 2.369 423 R HA 0.001 4.341 4.340 0.000 0.000 0.200 423 R C 1.671 177.955 176.300 -0.027 0.000 1.046 423 R CA 0.669 56.780 56.100 0.019 0.000 1.057 423 R CB -0.039 30.365 30.300 0.173 0.000 0.888 423 R HN 0.118 nan 8.270 nan 0.000 0.474 424 T N 0.416 114.868 114.554 -0.171 0.000 3.033 424 T HA 0.062 4.412 4.350 0.000 0.000 0.248 424 T C 1.395 176.075 174.700 -0.034 0.000 1.040 424 T CA 0.300 62.293 62.100 -0.178 0.000 1.133 424 T CB 0.235 68.713 68.868 -0.650 0.000 0.895 424 T HN 0.207 nan 8.240 nan 0.000 0.465 425 R N 1.076 121.517 120.500 -0.098 0.000 2.357 425 R HA 0.073 4.413 4.340 0.000 0.000 0.202 425 R C 1.724 177.978 176.300 -0.076 0.000 1.047 425 R CA 0.179 56.241 56.100 -0.063 0.000 1.034 425 R CB -0.327 29.931 30.300 -0.069 0.000 0.875 425 R HN 0.226 nan 8.270 nan 0.000 0.473 426 V N 0.085 119.909 119.914 -0.151 0.000 2.970 426 V HA -0.131 3.989 4.120 0.000 0.000 0.260 426 V C 0.767 176.611 176.094 -0.417 0.000 1.100 426 V CA 1.347 63.462 62.300 -0.309 0.000 1.122 426 V CB -0.280 31.275 31.823 -0.446 0.000 0.721 426 V HN 0.224 nan 8.190 nan 0.000 0.483 427 F N 0.581 120.522 119.950 -0.016 0.000 2.819 427 F HA 0.387 4.914 4.527 0.000 0.000 0.294 427 F C 0.770 176.564 175.800 -0.010 0.000 1.166 427 F CA -0.561 57.443 58.000 0.007 0.000 1.374 427 F CB -0.819 38.185 39.000 0.008 0.000 0.956 427 F HN 0.114 nan 8.300 nan 0.000 0.509 428 N N 0.000 118.741 118.700 0.068 0.000 1.763 428 N HA 0.000 4.740 4.740 0.000 0.000 0.220 428 N CA 0.000 53.072 53.050 0.037 0.000 0.885 428 N CB 0.000 38.517 38.487 0.050 0.000 1.341 428 N HN 0.000 nan 8.380 nan 0.000 0.667