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 2ag6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEFEMIKRN TSEIISEEEL REVLKKDEKS ALIGFEPSGK IHLGHYLQIK DATA SEQUENCE KMIDLQNAGF DIIILLADLH AYLNQKGELD EIRKIGDYNK KVFEAMGLKA DATA SEQUENCE KYVYGSSFQL DKDYTLNVYR LALKTTLKRA RRSMELIARE DENPKVAEVI DATA SEQUENCE YPIMQVNPLH YEGVDVAVGG MEQRKIHMLA RELLPKKVVC IHNPVLTGLD DATA SEQUENCE GEGKMSSSKG NFIAVDDSPE EIRAKIKKAY CPAGVVEGNP IMEIAKYFLE DATA SEQUENCE YPLTIKRPEK FGGDLTVNSY EELESLFKNK ELHPMDLKNA VAEELIKILE DATA SEQUENCE PIRKRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 D N 2.619 123.058 120.400 0.065 0.000 2.312 2 D HA 0.044 4.684 4.640 -0.000 0.000 0.244 2 D C 0.729 177.082 176.300 0.088 0.000 1.328 2 D CA 0.283 54.329 54.000 0.076 0.000 0.965 2 D CB 0.711 41.564 40.800 0.088 0.000 1.140 2 D HN 0.568 nan 8.370 nan 0.000 0.523 3 E N -0.784 119.476 120.200 0.101 0.000 2.051 3 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 3 E C 1.874 178.539 176.600 0.108 0.000 0.991 3 E CA 0.772 57.231 56.400 0.099 0.000 0.799 3 E CB -0.485 29.286 29.700 0.117 0.000 0.748 3 E HN 0.578 nan 8.360 nan 0.000 0.449 4 F N 2.562 122.526 119.950 0.023 0.000 2.095 4 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 4 F C 2.206 178.005 175.800 -0.002 0.000 1.104 4 F CA 1.524 59.532 58.000 0.014 0.000 1.232 4 F CB 0.131 39.137 39.000 0.011 0.000 0.987 4 F HN -0.116 nan 8.300 nan 0.000 0.475 5 E N 0.362 120.630 120.200 0.114 0.000 2.107 5 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 5 E C 2.326 178.874 176.600 -0.086 0.000 0.982 5 E CA 1.350 57.753 56.400 0.005 0.000 0.809 5 E CB -0.742 29.018 29.700 0.100 0.000 0.756 5 E HN 0.604 nan 8.360 nan 0.000 0.459 6 M N 0.446 120.016 119.600 -0.050 0.000 2.082 6 M HA -0.197 4.283 4.480 -0.000 0.000 0.258 6 M C 2.059 178.283 176.300 -0.127 0.000 1.069 6 M CA 1.661 56.923 55.300 -0.064 0.000 1.102 6 M CB -0.196 32.387 32.600 -0.029 0.000 1.336 6 M HN 0.011 nan 8.290 nan 0.000 0.404 7 I N 0.275 120.735 120.570 -0.182 0.000 2.252 7 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 7 I C 2.551 178.488 176.117 -0.300 0.000 1.102 7 I CA 1.322 62.475 61.300 -0.244 0.000 1.385 7 I CB -0.476 37.360 38.000 -0.274 0.000 1.064 7 I HN 0.382 nan 8.210 nan 0.000 0.414 8 K N 1.487 121.637 120.400 -0.416 0.000 2.283 8 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 8 K C 1.234 177.714 176.600 -0.199 0.000 1.048 8 K CA 0.286 56.347 56.287 -0.377 0.000 0.948 8 K CB 0.005 32.195 32.500 -0.516 0.000 0.742 8 K HN 0.085 nan 8.250 nan 0.000 0.458 9 R N 1.461 121.868 120.500 -0.156 0.000 2.504 9 R HA -0.112 4.228 4.340 -0.000 0.000 0.291 9 R C -0.497 175.757 176.300 -0.076 0.000 0.974 9 R CA 0.603 56.646 56.100 -0.094 0.000 1.077 9 R CB 0.041 30.295 30.300 -0.078 0.000 0.926 9 R HN 0.313 nan 8.270 nan 0.000 0.407 10 N N 0.986 119.668 118.700 -0.031 0.000 2.741 10 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 10 N C -0.661 174.851 175.510 0.003 0.000 1.112 10 N CA 1.790 54.873 53.050 0.056 0.000 0.750 10 N CB -1.381 37.180 38.487 0.122 0.000 1.119 10 N HN 0.852 nan 8.380 nan 0.000 0.561 11 T N -4.765 109.759 114.554 -0.050 0.000 2.927 11 T HA 0.589 4.939 4.350 -0.000 0.000 0.281 11 T C 1.279 175.965 174.700 -0.023 0.000 0.998 11 T CA -0.210 61.851 62.100 -0.066 0.000 1.019 11 T CB 1.942 70.748 68.868 -0.104 0.000 1.061 11 T HN -0.048 nan 8.240 nan 0.000 0.518 12 S N 0.755 116.451 115.700 -0.006 0.000 2.456 12 S HA 0.155 4.625 4.470 -0.000 0.000 0.224 12 S C 0.494 175.113 174.600 0.032 0.000 1.035 12 S CA 0.226 58.440 58.200 0.022 0.000 0.940 12 S CB -0.320 62.898 63.200 0.029 0.000 0.799 12 S HN 0.922 nan 8.310 nan 0.000 0.508 13 E N -0.373 119.846 120.200 0.031 0.000 2.401 13 E HA 0.508 4.858 4.350 -0.000 0.000 0.280 13 E C -1.818 174.749 176.600 -0.055 0.000 1.039 13 E CA -0.772 55.638 56.400 0.017 0.000 0.814 13 E CB 0.857 30.599 29.700 0.070 0.000 1.275 13 E HN 0.077 nan 8.360 nan 0.000 0.448 14 I N 1.888 122.422 120.570 -0.060 0.000 2.466 14 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 14 I C -0.807 175.269 176.117 -0.069 0.000 1.026 14 I CA -1.139 60.099 61.300 -0.103 0.000 1.078 14 I CB 1.811 39.766 38.000 -0.075 0.000 1.249 14 I HN 0.469 nan 8.210 nan 0.000 0.429 15 I N 5.427 125.926 120.570 -0.117 0.000 2.464 15 I HA 0.283 4.453 4.170 -0.000 0.000 0.277 15 I C 0.176 176.251 176.117 -0.071 0.000 1.040 15 I CA -0.168 61.087 61.300 -0.075 0.000 1.153 15 I CB 0.950 38.900 38.000 -0.084 0.000 1.274 15 I HN 0.563 nan 8.210 nan 0.000 0.469 16 S N 3.426 119.109 115.700 -0.029 0.000 2.664 16 S HA 0.509 4.979 4.470 -0.000 0.000 0.304 16 S C 0.719 175.349 174.600 0.050 0.000 1.099 16 S CA -0.680 57.523 58.200 0.005 0.000 1.003 16 S CB 2.530 65.733 63.200 0.005 0.000 1.092 16 S HN 0.523 nan 8.310 nan 0.000 0.525 17 E N 0.362 120.618 120.200 0.094 0.000 2.150 17 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 17 E C 1.518 178.178 176.600 0.099 0.000 0.985 17 E CA 1.180 57.704 56.400 0.207 0.000 0.814 17 E CB -0.096 29.759 29.700 0.258 0.000 0.752 17 E HN 0.797 nan 8.360 nan 0.000 0.466 18 E N 1.342 121.555 120.200 0.023 0.000 2.072 18 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 18 E C 1.648 178.252 176.600 0.007 0.000 0.985 18 E CA 1.190 57.580 56.400 -0.017 0.000 0.801 18 E CB 0.098 29.783 29.700 -0.024 0.000 0.750 18 E HN 0.236 nan 8.360 nan 0.000 0.452 19 E N 0.152 120.364 120.200 0.021 0.000 2.077 19 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 19 E C 2.135 178.768 176.600 0.056 0.000 0.989 19 E CA 0.901 57.314 56.400 0.022 0.000 0.800 19 E CB -0.196 29.507 29.700 0.006 0.000 0.746 19 E HN 0.298 nan 8.360 nan 0.000 0.452 20 L N 0.831 122.116 121.223 0.104 0.000 2.083 20 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 20 L C 2.368 179.351 176.870 0.188 0.000 1.083 20 L CA 1.346 56.288 54.840 0.170 0.000 0.752 20 L CB -0.109 42.093 42.059 0.238 0.000 0.899 20 L HN 0.115 nan 8.230 nan 0.000 0.433 21 R N -0.385 120.194 120.500 0.133 0.000 2.092 21 R HA -0.217 4.123 4.340 -0.000 0.000 0.231 21 R C 2.095 178.414 176.300 0.031 0.000 1.119 21 R CA 1.489 57.621 56.100 0.054 0.000 0.970 21 R CB -0.193 30.051 30.300 -0.093 0.000 0.864 21 R HN 0.464 nan 8.270 nan 0.000 0.440 22 E N 0.562 120.774 120.200 0.020 0.000 2.051 22 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 22 E C 1.881 178.486 176.600 0.008 0.000 0.991 22 E CA 1.239 57.642 56.400 0.004 0.000 0.799 22 E CB 0.172 29.872 29.700 -0.001 0.000 0.748 22 E HN 0.074 nan 8.360 nan 0.000 0.449 23 V N 1.537 121.471 119.914 0.034 0.000 2.287 23 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 23 V C 2.463 178.539 176.094 -0.029 0.000 1.053 23 V CA 1.602 63.913 62.300 0.017 0.000 1.027 23 V CB -0.478 31.408 31.823 0.105 0.000 0.646 23 V HN 0.377 nan 8.190 nan 0.000 0.447 24 L N -0.482 120.769 121.223 0.046 0.000 2.187 24 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 24 L C 2.445 179.298 176.870 -0.028 0.000 1.100 24 L CA 1.496 56.351 54.840 0.025 0.000 0.765 24 L CB -0.669 41.465 42.059 0.125 0.000 0.904 24 L HN 0.351 nan 8.230 nan 0.000 0.437 25 K N 0.115 120.501 120.400 -0.023 0.000 2.365 25 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 25 K C 0.507 177.074 176.600 -0.054 0.000 1.045 25 K CA 0.514 56.782 56.287 -0.032 0.000 0.962 25 K CB 0.061 32.546 32.500 -0.024 0.000 0.759 25 K HN 0.312 nan 8.250 nan 0.000 0.469 26 K N 1.286 121.637 120.400 -0.081 0.000 2.237 26 K HA 0.002 4.322 4.320 -0.000 0.000 0.270 26 K C 0.172 176.704 176.600 -0.114 0.000 1.015 26 K CA -0.286 55.944 56.287 -0.095 0.000 0.949 26 K CB 0.787 33.220 32.500 -0.113 0.000 0.976 26 K HN -0.075 nan 8.250 nan 0.000 0.472 27 D N 1.626 121.971 120.400 -0.091 0.000 2.097 27 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 27 D C -0.097 176.133 176.300 -0.116 0.000 0.989 27 D CA 1.521 55.468 54.000 -0.088 0.000 0.827 27 D CB 0.270 41.033 40.800 -0.061 0.000 0.966 27 D HN 0.482 nan 8.370 nan 0.000 0.456 28 E N 0.314 120.441 120.200 -0.122 0.000 2.176 28 E HA 0.476 4.826 4.350 -0.000 0.000 0.267 28 E C -0.742 175.745 176.600 -0.188 0.000 0.893 28 E CA -0.684 55.636 56.400 -0.133 0.000 0.761 28 E CB 1.809 31.458 29.700 -0.085 0.000 1.133 28 E HN -0.098 nan 8.360 nan 0.000 0.409 29 K N 0.621 120.854 120.400 -0.278 0.000 2.502 29 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 29 K C -1.099 175.387 176.600 -0.190 0.000 0.938 29 K CA -0.879 55.190 56.287 -0.364 0.000 0.819 29 K CB 1.948 33.896 32.500 -0.919 0.000 1.333 29 K HN 0.459 nan 8.250 nan 0.000 0.434 30 S N -0.061 115.656 115.700 0.028 0.000 2.536 30 S HA 0.908 5.377 4.470 -0.000 0.000 0.298 30 S C -0.918 173.855 174.600 0.289 0.000 1.083 30 S CA -0.986 57.310 58.200 0.159 0.000 0.995 30 S CB 1.912 65.144 63.200 0.054 0.000 1.058 30 S HN 0.753 nan 8.310 nan 0.000 0.488 31 A N 1.625 124.571 122.820 0.211 0.000 2.371 31 A HA 0.804 5.124 4.320 -0.000 0.000 0.311 31 A C -1.122 176.443 177.584 -0.031 0.000 1.068 31 A CA -0.764 51.302 52.037 0.048 0.000 0.744 31 A CB 1.327 20.242 19.000 -0.142 0.000 1.239 31 A HN 1.162 nan 8.150 nan 0.000 0.435 32 L N 2.581 123.775 121.223 -0.048 0.000 2.346 32 L HA 0.889 5.229 4.340 -0.000 0.000 0.274 32 L C -0.969 175.822 176.870 -0.131 0.000 1.007 32 L CA -0.552 54.239 54.840 -0.081 0.000 0.818 32 L CB 1.459 43.490 42.059 -0.048 0.000 1.284 32 L HN 0.723 nan 8.230 nan 0.000 0.424 33 I N 2.946 123.400 120.570 -0.195 0.000 2.582 33 I HA 0.781 4.951 4.170 -0.000 0.000 0.292 33 I C -0.375 175.518 176.117 -0.374 0.000 1.066 33 I CA -0.405 60.707 61.300 -0.313 0.000 1.053 33 I CB 1.926 39.667 38.000 -0.433 0.000 1.241 33 I HN 0.760 nan 8.210 nan 0.000 0.421 34 G N 5.874 114.423 108.800 -0.419 0.000 2.420 34 G HA2 0.671 4.631 3.960 -0.000 0.000 0.331 34 G HA3 0.671 4.631 3.960 -0.000 0.000 0.331 34 G C -1.679 172.919 174.900 -0.505 0.000 1.168 34 G CA -0.385 44.501 45.100 -0.356 0.000 0.936 34 G HN 0.437 nan 8.290 nan 0.000 0.479 35 F N 0.085 120.053 119.950 0.030 0.000 2.547 35 F HA 0.310 4.836 4.527 -0.000 0.000 0.316 35 F C 0.503 176.360 175.800 0.094 0.000 1.121 35 F CA -0.839 57.220 58.000 0.099 0.000 0.911 35 F CB 2.400 41.515 39.000 0.192 0.000 1.179 35 F HN 0.385 nan 8.300 nan 0.000 0.443 36 E N 4.213 124.593 120.200 0.300 0.000 2.417 36 E HA 0.076 4.426 4.350 -0.000 0.000 0.261 36 E C -2.280 174.468 176.600 0.246 0.000 1.000 36 E CA -1.560 54.996 56.400 0.260 0.000 0.919 36 E CB 0.153 30.016 29.700 0.271 0.000 0.955 36 E HN 0.178 nan 8.360 nan 0.000 0.455 37 P HA -0.061 nan 4.420 nan 0.000 0.266 37 P C -0.834 176.510 177.300 0.073 0.000 1.195 37 P CA 0.291 63.447 63.100 0.094 0.000 0.768 37 P CB 0.792 32.553 31.700 0.101 0.000 0.838 38 S N 1.455 117.141 115.700 -0.024 0.000 2.521 38 S HA 0.546 5.016 4.470 -0.000 0.000 0.295 38 S C 1.458 176.062 174.600 0.007 0.000 1.098 38 S CA -0.276 57.923 58.200 -0.002 0.000 0.999 38 S CB 0.954 64.128 63.200 -0.044 0.000 1.034 38 S HN 0.483 nan 8.310 nan 0.000 0.483 39 G N 3.357 112.197 108.800 0.067 0.000 2.422 39 G HA2 0.046 4.006 3.960 -0.000 0.000 0.218 39 G HA3 0.046 4.006 3.960 -0.000 0.000 0.218 39 G C 0.246 175.226 174.900 0.134 0.000 1.140 39 G CA 0.738 45.889 45.100 0.087 0.000 0.775 39 G HN 0.514 nan 8.290 nan 0.000 0.545 40 K N 0.385 120.847 120.400 0.103 0.000 2.292 40 K HA 0.435 4.754 4.320 -0.000 0.000 0.257 40 K C -0.940 175.591 176.600 -0.115 0.000 0.940 40 K CA -0.789 55.556 56.287 0.097 0.000 0.811 40 K CB 2.288 34.920 32.500 0.220 0.000 1.120 40 K HN -0.116 nan 8.250 nan 0.000 0.428 41 I N 4.773 125.234 120.570 -0.182 0.000 2.315 41 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 41 I C 0.501 176.552 176.117 -0.111 0.000 1.006 41 I CA -0.388 60.681 61.300 -0.385 0.000 1.265 41 I CB 0.449 38.134 38.000 -0.525 0.000 1.387 41 I HN 0.674 nan 8.210 nan 0.000 0.475 42 H N 4.848 123.996 119.070 0.130 0.000 2.896 42 H HA 0.550 5.106 4.556 -0.000 0.000 0.318 42 H C 0.514 175.895 175.328 0.088 0.000 1.409 42 H CA -0.975 55.071 56.048 -0.003 0.000 1.328 42 H CB 0.592 30.128 29.762 -0.378 0.000 1.940 42 H HN 0.319 nan 8.280 nan 0.000 0.665 43 L N -0.192 121.227 121.223 0.327 0.000 2.191 43 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 43 L C 2.420 179.539 176.870 0.415 0.000 1.103 43 L CA 1.418 56.401 54.840 0.239 0.000 0.769 43 L CB -0.750 41.297 42.059 -0.019 0.000 0.908 43 L HN 0.958 nan 8.230 nan 0.000 0.438 44 G N -0.655 108.429 108.800 0.474 0.000 2.421 44 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 44 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 44 G C 1.162 176.131 174.900 0.115 0.000 1.171 44 G CA 0.821 46.078 45.100 0.262 0.000 0.775 44 G HN 0.420 nan 8.290 nan 0.000 0.543 45 H N -1.576 117.520 119.070 0.043 0.000 2.290 45 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 45 H C 2.171 177.574 175.328 0.125 0.000 1.087 45 H CA 1.725 57.747 56.048 -0.043 0.000 1.291 45 H CB -0.360 29.225 29.762 -0.296 0.000 1.369 45 H HN 0.433 nan 8.280 nan 0.000 0.492 46 Y N 0.423 120.836 120.300 0.189 0.000 2.207 46 Y HA -0.283 4.267 4.550 -0.000 0.000 0.287 46 Y C 2.354 178.411 175.900 0.262 0.000 1.156 46 Y CA 0.378 58.603 58.100 0.208 0.000 1.182 46 Y CB -0.035 38.550 38.460 0.209 0.000 0.979 46 Y HN 0.190 nan 8.280 nan 0.000 0.521 47 L N 0.893 122.298 121.223 0.303 0.000 2.042 47 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 47 L C 2.151 178.976 176.870 -0.074 0.000 1.076 47 L CA 1.867 56.692 54.840 -0.024 0.000 0.749 47 L CB -0.760 41.241 42.059 -0.097 0.000 0.893 47 L HN 0.323 nan 8.230 nan 0.000 0.432 48 Q N -1.111 118.710 119.800 0.036 0.000 2.137 48 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 48 Q C 2.167 178.177 176.000 0.017 0.000 0.960 48 Q CA 1.059 56.879 55.803 0.028 0.000 0.847 48 Q CB 0.006 28.827 28.738 0.138 0.000 0.915 48 Q HN 0.462 nan 8.270 nan 0.000 0.448 49 I N 1.472 122.079 120.570 0.062 0.000 2.226 49 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 49 I C 2.034 178.147 176.117 -0.006 0.000 1.100 49 I CA 1.455 62.760 61.300 0.009 0.000 1.374 49 I CB -0.729 37.299 38.000 0.047 0.000 1.057 49 I HN 0.179 nan 8.210 nan 0.000 0.413 50 K N 0.637 121.004 120.400 -0.055 0.000 2.074 50 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 50 K C 2.122 178.652 176.600 -0.117 0.000 1.048 50 K CA 1.539 57.746 56.287 -0.133 0.000 0.926 50 K CB -0.132 32.188 32.500 -0.299 0.000 0.713 50 K HN -0.003 nan 8.250 nan 0.000 0.444 51 K N 0.636 120.960 120.400 -0.127 0.000 2.097 51 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 51 K C 1.873 178.385 176.600 -0.146 0.000 1.050 51 K CA 1.302 57.503 56.287 -0.142 0.000 0.938 51 K CB 0.005 32.414 32.500 -0.151 0.000 0.718 51 K HN -0.021 nan 8.250 nan 0.000 0.442 52 M N 0.198 119.724 119.600 -0.124 0.000 2.159 52 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 52 M C 2.147 178.390 176.300 -0.095 0.000 1.063 52 M CA 1.396 56.617 55.300 -0.131 0.000 1.110 52 M CB -0.790 31.741 32.600 -0.115 0.000 1.374 52 M HN 0.120 nan 8.290 nan 0.000 0.411 53 I N 0.303 120.837 120.570 -0.059 0.000 2.252 53 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 53 I C 1.982 178.078 176.117 -0.035 0.000 1.102 53 I CA 1.058 62.344 61.300 -0.024 0.000 1.385 53 I CB -0.540 37.465 38.000 0.007 0.000 1.064 53 I HN 0.232 nan 8.210 nan 0.000 0.414 54 D N 1.044 121.405 120.400 -0.065 0.000 2.133 54 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 54 D C 2.301 178.558 176.300 -0.072 0.000 1.001 54 D CA 1.464 55.422 54.000 -0.071 0.000 0.844 54 D CB -0.425 40.310 40.800 -0.108 0.000 0.944 54 D HN 0.307 nan 8.370 nan 0.000 0.447 55 L N 0.485 121.622 121.223 -0.143 0.000 2.046 55 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 55 L C 2.687 179.586 176.870 0.048 0.000 1.077 55 L CA 1.078 55.791 54.840 -0.212 0.000 0.747 55 L CB -0.432 41.330 42.059 -0.494 0.000 0.896 55 L HN 0.064 nan 8.230 nan 0.000 0.432 56 Q N 0.224 120.041 119.800 0.027 0.000 2.124 56 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 56 Q C 1.818 177.864 176.000 0.076 0.000 0.977 56 Q CA 1.547 57.392 55.803 0.071 0.000 0.850 56 Q CB 0.039 28.795 28.738 0.030 0.000 0.901 56 Q HN 0.531 nan 8.270 nan 0.000 0.429 57 N N 0.197 118.929 118.700 0.052 0.000 2.381 57 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 57 N C 1.053 176.606 175.510 0.071 0.000 1.025 57 N CA 1.068 54.147 53.050 0.049 0.000 0.888 57 N CB -0.095 38.410 38.487 0.029 0.000 0.965 57 N HN 0.259 nan 8.380 nan 0.000 0.438 58 A N -0.118 122.771 122.820 0.116 0.000 2.278 58 A HA 0.435 4.755 4.320 -0.000 0.000 0.212 58 A C 1.402 179.099 177.584 0.189 0.000 1.213 58 A CA 0.581 52.721 52.037 0.173 0.000 0.840 58 A CB -0.418 18.730 19.000 0.247 0.000 0.866 58 A HN 0.282 nan 8.150 nan 0.000 0.489 59 G N -1.790 107.093 108.800 0.138 0.000 2.141 59 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 59 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 59 G C -0.086 174.818 174.900 0.007 0.000 0.982 59 G CA 0.041 45.167 45.100 0.044 0.000 0.662 59 G HN 0.300 nan 8.290 nan 0.000 0.527 60 F N 1.840 121.776 119.950 -0.023 0.000 2.399 60 F HA 0.394 4.920 4.527 -0.000 0.000 0.342 60 F C 0.867 176.647 175.800 -0.035 0.000 1.106 60 F CA -0.666 57.316 58.000 -0.031 0.000 1.196 60 F CB 0.711 39.687 39.000 -0.040 0.000 1.163 60 F HN -0.028 nan 8.300 nan 0.000 0.547 61 D N 3.678 124.145 120.400 0.112 0.000 2.350 61 D HA 0.199 4.839 4.640 -0.000 0.000 0.249 61 D C -0.053 176.286 176.300 0.064 0.000 1.119 61 D CA 0.180 54.214 54.000 0.057 0.000 0.886 61 D CB 1.256 42.062 40.800 0.012 0.000 1.195 61 D HN 0.068 nan 8.370 nan 0.000 0.437 62 I N 3.033 123.603 120.570 -0.000 0.000 2.377 62 I HA 0.369 4.538 4.170 -0.000 0.000 0.293 62 I C 0.339 176.384 176.117 -0.119 0.000 0.987 62 I CA -0.642 60.625 61.300 -0.054 0.000 1.185 62 I CB 1.166 39.116 38.000 -0.082 0.000 1.341 62 I HN 0.160 nan 8.210 nan 0.000 0.455 63 I N 6.343 126.837 120.570 -0.126 0.000 2.436 63 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 63 I C -0.462 175.543 176.117 -0.186 0.000 1.010 63 I CA -0.461 60.743 61.300 -0.160 0.000 1.098 63 I CB 2.035 39.975 38.000 -0.101 0.000 1.266 63 I HN 0.196 nan 8.210 nan 0.000 0.434 64 I N 6.896 127.314 120.570 -0.254 0.000 2.328 64 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 64 I C -0.367 175.733 176.117 -0.027 0.000 1.012 64 I CA -0.722 60.494 61.300 -0.139 0.000 1.195 64 I CB 1.280 39.214 38.000 -0.109 0.000 1.350 64 I HN 0.366 nan 8.210 nan 0.000 0.464 65 L N 8.204 129.417 121.223 -0.016 0.000 2.278 65 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 65 L C -0.428 176.482 176.870 0.066 0.000 1.072 65 L CA 0.111 54.968 54.840 0.028 0.000 0.819 65 L CB 0.356 42.409 42.059 -0.010 0.000 1.176 65 L HN 0.388 nan 8.230 nan 0.000 0.435 66 L N 6.746 127.980 121.223 0.019 0.000 2.334 66 L HA 0.366 4.706 4.340 -0.000 0.000 0.286 66 L C 0.811 177.709 176.870 0.047 0.000 1.108 66 L CA -0.291 54.543 54.840 -0.009 0.000 0.875 66 L CB 0.628 42.456 42.059 -0.385 0.000 1.246 66 L HN 0.847 nan 8.230 nan 0.000 0.439 67 A N 2.163 125.041 122.820 0.097 0.000 3.063 67 A HA 0.098 4.418 4.320 -0.000 0.000 0.263 67 A C 1.189 178.869 177.584 0.160 0.000 1.736 67 A CA -0.525 51.569 52.037 0.096 0.000 1.408 67 A CB -0.500 18.497 19.000 -0.005 0.000 1.108 67 A HN 0.795 nan 8.150 nan 0.000 0.621 68 D N 0.861 121.355 120.400 0.156 0.000 2.149 68 D HA -0.204 4.436 4.640 -0.000 0.000 0.201 68 D C 1.519 177.905 176.300 0.143 0.000 0.972 68 D CA 0.666 54.767 54.000 0.169 0.000 0.835 68 D CB -0.323 40.594 40.800 0.195 0.000 0.966 68 D HN 0.471 nan 8.370 nan 0.000 0.476 69 L N -0.439 120.828 121.223 0.073 0.000 2.109 69 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 69 L C 2.395 179.303 176.870 0.063 0.000 1.086 69 L CA 1.222 56.079 54.840 0.028 0.000 0.760 69 L CB -0.275 41.712 42.059 -0.120 0.000 0.910 69 L HN 0.033 nan 8.230 nan 0.000 0.437 70 H N -0.622 118.442 119.070 -0.011 0.000 2.353 70 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 70 H C 2.239 177.674 175.328 0.179 0.000 1.090 70 H CA 1.728 57.711 56.048 -0.108 0.000 1.327 70 H CB -0.090 29.428 29.762 -0.407 0.000 1.383 70 H HN 0.437 nan 8.280 nan 0.000 0.508 71 A N 0.079 123.090 122.820 0.317 0.000 1.933 71 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 71 A C 2.153 179.890 177.584 0.255 0.000 1.175 71 A CA 1.631 53.843 52.037 0.292 0.000 0.628 71 A CB -1.101 18.040 19.000 0.236 0.000 0.814 71 A HN 0.620 nan 8.150 nan 0.000 0.444 72 Y N 0.435 120.804 120.300 0.115 0.000 2.097 72 Y HA -0.218 4.331 4.550 -0.000 0.000 0.282 72 Y C 1.989 177.944 175.900 0.092 0.000 1.152 72 Y CA 2.085 60.232 58.100 0.079 0.000 1.136 72 Y CB -0.270 38.213 38.460 0.038 0.000 0.975 72 Y HN 0.215 nan 8.280 nan 0.000 0.498 73 L N 0.330 121.619 121.223 0.109 0.000 2.191 73 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 73 L C 1.593 178.518 176.870 0.092 0.000 1.103 73 L CA 1.522 56.394 54.840 0.054 0.000 0.769 73 L CB -0.479 41.681 42.059 0.168 0.000 0.908 73 L HN 0.358 nan 8.230 nan 0.000 0.438 74 N N 0.183 118.997 118.700 0.190 0.000 2.327 74 N HA -0.003 4.737 4.740 -0.000 0.000 0.231 74 N C -0.250 175.289 175.510 0.048 0.000 1.130 74 N CA -0.083 53.038 53.050 0.118 0.000 0.845 74 N CB 0.236 38.838 38.487 0.191 0.000 1.073 74 N HN 0.272 nan 8.380 nan 0.000 0.496 75 Q N -0.766 119.026 119.800 -0.013 0.000 2.503 75 Q HA -0.174 4.166 4.340 -0.000 0.000 0.267 75 Q C 0.157 176.165 176.000 0.014 0.000 1.030 75 Q CA 0.478 56.258 55.803 -0.039 0.000 1.041 75 Q CB -0.760 27.959 28.738 -0.033 0.000 1.406 75 Q HN 0.294 nan 8.270 nan 0.000 0.524 76 K N -0.057 120.378 120.400 0.058 0.000 2.459 76 K HA 0.199 4.519 4.320 -0.000 0.000 0.193 76 K C 1.120 177.773 176.600 0.089 0.000 1.030 76 K CA 1.268 57.608 56.287 0.087 0.000 1.026 76 K CB 0.773 33.349 32.500 0.127 0.000 0.809 76 K HN 0.533 nan 8.250 nan 0.000 0.504 77 G N 0.719 109.570 108.800 0.085 0.000 2.280 77 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.277 77 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.277 77 G C -1.537 173.488 174.900 0.209 0.000 1.288 77 G CA -0.891 44.271 45.100 0.104 0.000 1.075 77 G HN -0.033 nan 8.290 nan 0.000 0.480 78 E N 0.309 120.619 120.200 0.184 0.000 2.343 78 E HA 0.395 4.744 4.350 -0.000 0.000 0.269 78 E C 1.640 178.326 176.600 0.144 0.000 1.047 78 E CA -0.535 55.993 56.400 0.213 0.000 0.874 78 E CB 1.470 31.236 29.700 0.111 0.000 1.033 78 E HN 0.447 nan 8.360 nan 0.000 0.409 79 L N 1.547 122.788 121.223 0.030 0.000 2.042 79 L HA -0.283 4.056 4.340 -0.000 0.000 0.210 79 L C 1.889 178.738 176.870 -0.034 0.000 1.076 79 L CA 1.752 56.557 54.840 -0.057 0.000 0.749 79 L CB -0.411 41.509 42.059 -0.232 0.000 0.893 79 L HN 0.544 nan 8.230 nan 0.000 0.432 80 D N -0.012 120.362 120.400 -0.042 0.000 2.117 80 D HA -0.271 4.369 4.640 -0.000 0.000 0.197 80 D C 1.760 178.048 176.300 -0.020 0.000 0.987 80 D CA 1.678 55.650 54.000 -0.048 0.000 0.829 80 D CB -0.585 40.187 40.800 -0.047 0.000 0.961 80 D HN 0.578 nan 8.370 nan 0.000 0.460 81 E N 0.927 121.133 120.200 0.009 0.000 2.106 81 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 81 E C 2.483 179.110 176.600 0.045 0.000 0.984 81 E CA 0.671 57.084 56.400 0.023 0.000 0.806 81 E CB -0.575 29.144 29.700 0.031 0.000 0.750 81 E HN 0.337 nan 8.360 nan 0.000 0.458 82 I N 1.050 121.661 120.570 0.069 0.000 2.226 82 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 82 I C 2.844 179.033 176.117 0.119 0.000 1.100 82 I CA 1.224 62.586 61.300 0.103 0.000 1.374 82 I CB -0.250 37.831 38.000 0.135 0.000 1.057 82 I HN 0.042 nan 8.210 nan 0.000 0.413 83 R N 1.163 121.710 120.500 0.078 0.000 2.115 83 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 83 R C 2.339 178.692 176.300 0.087 0.000 1.111 83 R CA 1.418 57.564 56.100 0.078 0.000 0.976 83 R CB -0.162 30.023 30.300 -0.192 0.000 0.870 83 R HN 0.474 nan 8.270 nan 0.000 0.445 84 K N 0.423 120.843 120.400 0.034 0.000 2.155 84 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 84 K C 1.877 178.522 176.600 0.076 0.000 1.052 84 K CA 1.305 57.614 56.287 0.036 0.000 0.948 84 K CB -0.228 32.272 32.500 -0.001 0.000 0.728 84 K HN 0.144 nan 8.250 nan 0.000 0.448 85 I N 2.267 122.887 120.570 0.082 0.000 2.286 85 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 85 I C 2.662 178.838 176.117 0.099 0.000 1.115 85 I CA 1.380 62.743 61.300 0.104 0.000 1.392 85 I CB -0.819 37.233 38.000 0.087 0.000 1.065 85 I HN 0.432 nan 8.210 nan 0.000 0.418 86 G N 0.487 109.369 108.800 0.136 0.000 2.446 86 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 86 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 86 G C 1.405 176.341 174.900 0.059 0.000 1.168 86 G CA 1.155 46.331 45.100 0.128 0.000 0.771 86 G HN 0.299 nan 8.290 nan 0.000 0.551 87 D N -0.779 119.729 120.400 0.181 0.000 2.144 87 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 87 D C 1.995 178.275 176.300 -0.033 0.000 0.984 87 D CA 0.734 54.789 54.000 0.091 0.000 0.834 87 D CB -0.226 40.636 40.800 0.102 0.000 0.955 87 D HN 0.349 nan 8.370 nan 0.000 0.465 88 Y N 1.637 121.855 120.300 -0.137 0.000 2.200 88 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 88 Y C 1.878 177.573 175.900 -0.343 0.000 1.137 88 Y CA 1.878 59.859 58.100 -0.199 0.000 1.163 88 Y CB -0.723 37.641 38.460 -0.161 0.000 0.988 88 Y HN 0.017 nan 8.280 nan 0.000 0.518 89 N N 0.225 118.535 118.700 -0.650 0.000 2.104 89 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 89 N C 1.946 176.717 175.510 -1.232 0.000 1.024 89 N CA 1.262 53.640 53.050 -1.120 0.000 0.853 89 N CB -0.263 37.687 38.487 -0.895 0.000 1.008 89 N HN 0.346 nan 8.380 nan 0.000 0.424 90 K N 1.917 121.893 120.400 -0.706 0.000 2.032 90 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 90 K C 1.692 177.966 176.600 -0.543 0.000 1.048 90 K CA 1.408 57.296 56.287 -0.665 0.000 0.927 90 K CB 0.082 32.178 32.500 -0.673 0.000 0.712 90 K HN 0.083 nan 8.250 nan 0.000 0.441 91 K N 0.159 120.298 120.400 -0.434 0.000 2.057 91 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 91 K C 2.034 178.441 176.600 -0.323 0.000 1.049 91 K CA 1.522 57.632 56.287 -0.295 0.000 0.931 91 K CB -0.051 32.341 32.500 -0.180 0.000 0.714 91 K HN -0.003 nan 8.250 nan 0.000 0.440 92 V N 0.998 120.580 119.914 -0.554 0.000 2.343 92 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 92 V C 1.991 177.957 176.094 -0.213 0.000 1.051 92 V CA 1.755 63.764 62.300 -0.485 0.000 1.036 92 V CB -0.617 30.745 31.823 -0.767 0.000 0.654 92 V HN 0.255 nan 8.190 nan 0.000 0.451 93 F N 0.361 120.178 119.950 -0.221 0.000 2.171 93 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 93 F C 2.579 178.385 175.800 0.009 0.000 1.090 93 F CA 1.287 59.249 58.000 -0.064 0.000 1.293 93 F CB -0.235 38.806 39.000 0.068 0.000 1.013 93 F HN 0.199 nan 8.300 nan 0.000 0.486 94 E N 0.584 120.867 120.200 0.139 0.000 2.110 94 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 94 E C 2.332 178.961 176.600 0.049 0.000 0.988 94 E CA 0.910 57.367 56.400 0.096 0.000 0.804 94 E CB -0.244 29.459 29.700 0.006 0.000 0.745 94 E HN 0.374 nan 8.360 nan 0.000 0.458 95 A N 0.916 123.731 122.820 -0.008 0.000 2.015 95 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 95 A C 2.029 179.611 177.584 -0.003 0.000 1.163 95 A CA 1.069 53.092 52.037 -0.023 0.000 0.646 95 A CB -0.407 18.550 19.000 -0.071 0.000 0.806 95 A HN 0.152 nan 8.150 nan 0.000 0.448 96 M N -1.257 118.359 119.600 0.027 0.000 2.630 96 M HA 0.137 4.617 4.480 -0.000 0.000 0.254 96 M C 1.328 177.710 176.300 0.136 0.000 1.092 96 M CA 0.916 56.258 55.300 0.071 0.000 1.087 96 M CB 0.089 32.776 32.600 0.145 0.000 1.453 96 M HN 0.614 nan 8.290 nan 0.000 0.509 97 G N 1.358 110.223 108.800 0.109 0.000 2.144 97 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 97 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 97 G C -0.313 174.651 174.900 0.107 0.000 0.988 97 G CA -0.475 44.685 45.100 0.101 0.000 0.659 97 G HN 0.361 nan 8.290 nan 0.000 0.522 98 L N 0.937 122.240 121.223 0.133 0.000 2.380 98 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 98 L C -0.085 176.857 176.870 0.120 0.000 1.138 98 L CA -0.501 54.409 54.840 0.116 0.000 0.832 98 L CB 0.619 42.757 42.059 0.132 0.000 1.124 98 L HN -0.022 nan 8.230 nan 0.000 0.454 99 K N 5.425 125.869 120.400 0.073 0.000 2.334 99 K HA 0.765 5.085 4.320 -0.000 0.000 0.265 99 K C -0.798 175.810 176.600 0.014 0.000 1.039 99 K CA -0.190 56.136 56.287 0.066 0.000 0.920 99 K CB 1.203 33.734 32.500 0.052 0.000 1.160 99 K HN 0.729 nan 8.250 nan 0.000 0.451 100 A N 2.172 124.985 122.820 -0.012 0.000 2.594 100 A HA 0.575 4.895 4.320 -0.000 0.000 0.291 100 A C -1.117 176.325 177.584 -0.237 0.000 1.105 100 A CA -0.744 51.174 52.037 -0.198 0.000 0.694 100 A CB 1.548 20.287 19.000 -0.436 0.000 1.291 100 A HN 0.358 nan 8.150 nan 0.000 0.410 101 K N 0.613 120.853 120.400 -0.266 0.000 2.172 101 K HA 0.520 4.840 4.320 -0.000 0.000 0.276 101 K C -1.798 174.578 176.600 -0.374 0.000 1.013 101 K CA -0.042 56.144 56.287 -0.170 0.000 0.913 101 K CB 0.588 33.045 32.500 -0.073 0.000 1.055 101 K HN 0.609 nan 8.250 nan 0.000 0.461 102 Y N 1.460 121.778 120.300 0.030 0.000 2.352 102 Y HA 0.368 4.918 4.550 -0.000 0.000 0.339 102 Y C -0.095 175.809 175.900 0.007 0.000 0.992 102 Y CA -0.821 57.282 58.100 0.006 0.000 1.100 102 Y CB 1.947 40.401 38.460 -0.010 0.000 1.192 102 Y HN 0.074 nan 8.280 nan 0.000 0.458 103 V N 3.305 123.279 119.914 0.101 0.000 2.709 103 V HA 0.332 4.451 4.120 -0.000 0.000 0.308 103 V C -1.124 175.013 176.094 0.072 0.000 1.062 103 V CA -1.493 60.895 62.300 0.147 0.000 0.901 103 V CB 1.562 33.501 31.823 0.194 0.000 1.003 103 V HN 0.560 nan 8.190 nan 0.000 0.425 104 Y N 2.161 122.558 120.300 0.162 0.000 2.336 104 Y HA 0.430 4.980 4.550 -0.000 0.000 0.335 104 Y C 1.599 177.504 175.900 0.008 0.000 1.046 104 Y CA 0.808 58.960 58.100 0.086 0.000 1.198 104 Y CB 1.645 40.129 38.460 0.039 0.000 1.182 104 Y HN 0.812 nan 8.280 nan 0.000 0.502 105 G N 0.962 109.787 108.800 0.041 0.000 2.513 105 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 105 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 105 G C 1.681 176.225 174.900 -0.592 0.000 1.160 105 G CA 1.337 46.234 45.100 -0.338 0.000 0.767 105 G HN 0.676 nan 8.290 nan 0.000 0.571 106 S N 0.286 115.833 115.700 -0.254 0.000 2.507 106 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 106 S C 2.273 176.732 174.600 -0.235 0.000 0.988 106 S CA 1.415 59.452 58.200 -0.272 0.000 0.944 106 S CB -0.180 62.921 63.200 -0.165 0.000 0.762 106 S HN 0.219 nan 8.310 nan 0.000 0.526 107 S N 1.469 117.088 115.700 -0.136 0.000 2.400 107 S HA 0.001 4.471 4.470 -0.000 0.000 0.232 107 S C 1.210 175.827 174.600 0.028 0.000 1.025 107 S CA 1.590 59.792 58.200 0.004 0.000 0.993 107 S CB -0.386 62.923 63.200 0.183 0.000 0.808 107 S HN 0.955 nan 8.310 nan 0.000 0.478 108 F N -0.951 118.921 119.950 -0.130 0.000 2.880 108 F HA 0.467 4.994 4.527 -0.000 0.000 0.346 108 F C 1.379 176.945 175.800 -0.389 0.000 1.054 108 F CA -0.539 57.350 58.000 -0.185 0.000 1.151 108 F CB -0.199 38.715 39.000 -0.143 0.000 1.066 108 F HN -0.100 nan 8.300 nan 0.000 0.566 109 Q N 1.267 120.442 119.800 -1.042 0.000 2.482 109 Q HA 0.234 4.573 4.340 -0.000 0.000 0.209 109 Q C 1.266 176.877 176.000 -0.648 0.000 0.961 109 Q CA 0.655 55.614 55.803 -1.406 0.000 0.945 109 Q CB 0.200 28.180 28.738 -1.263 0.000 1.012 109 Q HN 0.555 nan 8.270 nan 0.000 0.515 110 L N 0.248 121.269 121.223 -0.336 0.000 2.728 110 L HA 0.180 4.520 4.340 -0.000 0.000 0.238 110 L C -0.287 176.551 176.870 -0.053 0.000 1.143 110 L CA -0.386 54.368 54.840 -0.144 0.000 0.937 110 L CB 0.350 42.332 42.059 -0.128 0.000 1.225 110 L HN -0.009 nan 8.230 nan 0.000 0.507 111 D N 0.787 121.169 120.400 -0.029 0.000 2.399 111 D HA 0.033 4.672 4.640 -0.000 0.000 0.241 111 D C 1.084 177.424 176.300 0.067 0.000 1.133 111 D CA 0.131 54.153 54.000 0.038 0.000 0.890 111 D CB 1.143 41.991 40.800 0.080 0.000 1.201 111 D HN -0.022 nan 8.370 nan 0.000 0.432 112 K N 1.087 121.516 120.400 0.050 0.000 2.074 112 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 112 K C 1.337 177.963 176.600 0.045 0.000 1.048 112 K CA 1.522 57.837 56.287 0.045 0.000 0.926 112 K CB -0.002 32.522 32.500 0.040 0.000 0.713 112 K HN 0.516 nan 8.250 nan 0.000 0.444 113 D N 0.184 120.617 120.400 0.055 0.000 2.144 113 D HA -0.227 4.413 4.640 -0.000 0.000 0.200 113 D C 1.963 178.283 176.300 0.033 0.000 0.978 113 D CA 1.176 55.200 54.000 0.039 0.000 0.833 113 D CB -0.797 40.026 40.800 0.038 0.000 0.961 113 D HN 0.316 nan 8.370 nan 0.000 0.470 114 Y N 2.162 122.437 120.300 -0.042 0.000 2.145 114 Y HA -0.255 4.294 4.550 -0.000 0.000 0.286 114 Y C 2.673 178.492 175.900 -0.136 0.000 1.145 114 Y CA 3.153 61.214 58.100 -0.065 0.000 1.148 114 Y CB -0.591 37.848 38.460 -0.035 0.000 0.981 114 Y HN 0.164 nan 8.280 nan 0.000 0.507 115 T N -1.301 113.281 114.554 0.047 0.000 2.720 115 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 115 T C 1.810 176.244 174.700 -0.442 0.000 1.037 115 T CA 1.447 63.413 62.100 -0.222 0.000 1.144 115 T CB -0.927 67.860 68.868 -0.134 0.000 0.864 115 T HN 0.254 nan 8.240 nan 0.000 0.444 116 L N 2.308 123.424 121.223 -0.178 0.000 2.042 116 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 116 L C 2.416 179.223 176.870 -0.105 0.000 1.076 116 L CA 1.489 56.285 54.840 -0.073 0.000 0.749 116 L CB -1.210 40.852 42.059 0.005 0.000 0.893 116 L HN 0.345 nan 8.230 nan 0.000 0.432 117 N N -0.926 117.673 118.700 -0.168 0.000 2.244 117 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 117 N C 1.865 177.255 175.510 -0.199 0.000 1.016 117 N CA 1.333 54.282 53.050 -0.169 0.000 0.866 117 N CB 0.018 38.379 38.487 -0.211 0.000 0.980 117 N HN 0.212 nan 8.380 nan 0.000 0.430 118 V N 1.030 120.745 119.914 -0.332 0.000 2.287 118 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 118 V C 1.828 177.887 176.094 -0.059 0.000 1.053 118 V CA 1.594 63.737 62.300 -0.263 0.000 1.027 118 V CB -0.853 30.744 31.823 -0.378 0.000 0.646 118 V HN 0.353 nan 8.190 nan 0.000 0.447 119 Y N -0.364 119.928 120.300 -0.012 0.000 2.242 119 Y HA -0.197 4.353 4.550 -0.000 0.000 0.291 119 Y C 2.836 178.737 175.900 0.001 0.000 1.137 119 Y CA 1.294 59.395 58.100 0.003 0.000 1.181 119 Y CB -0.193 38.272 38.460 0.008 0.000 0.989 119 Y HN 0.095 nan 8.280 nan 0.000 0.527 120 R N 0.914 121.492 120.500 0.130 0.000 2.081 120 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 120 R C 1.991 178.325 176.300 0.057 0.000 1.131 120 R CA 1.285 57.429 56.100 0.073 0.000 0.960 120 R CB -0.379 29.942 30.300 0.034 0.000 0.856 120 R HN 0.360 nan 8.270 nan 0.000 0.436 121 L N 0.139 121.386 121.223 0.041 0.000 2.217 121 L HA -0.035 4.304 4.340 -0.000 0.000 0.211 121 L C 2.555 179.463 176.870 0.063 0.000 1.107 121 L CA 0.888 55.753 54.840 0.041 0.000 0.783 121 L CB -0.329 41.746 42.059 0.027 0.000 0.919 121 L HN 0.288 nan 8.230 nan 0.000 0.442 122 A N -0.394 122.480 122.820 0.090 0.000 2.015 122 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 122 A C 2.076 179.703 177.584 0.073 0.000 1.163 122 A CA 1.178 53.275 52.037 0.100 0.000 0.646 122 A CB -0.341 18.751 19.000 0.153 0.000 0.806 122 A HN 0.256 nan 8.150 nan 0.000 0.448 123 L N -0.480 120.783 121.223 0.067 0.000 2.240 123 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 123 L C 2.004 178.897 176.870 0.038 0.000 1.106 123 L CA 1.636 56.504 54.840 0.046 0.000 0.793 123 L CB -0.590 41.496 42.059 0.044 0.000 0.927 123 L HN 0.371 nan 8.230 nan 0.000 0.446 124 K N -1.651 118.774 120.400 0.041 0.000 2.352 124 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 124 K C 0.101 176.723 176.600 0.036 0.000 1.038 124 K CA 0.187 56.495 56.287 0.035 0.000 1.023 124 K CB 0.402 32.922 32.500 0.034 0.000 0.840 124 K HN 0.158 nan 8.250 nan 0.000 0.519 125 T N 2.324 116.904 114.554 0.043 0.000 2.770 125 T HA 0.107 4.457 4.350 -0.000 0.000 0.283 125 T C -0.044 174.681 174.700 0.041 0.000 0.988 125 T CA -0.580 61.548 62.100 0.046 0.000 0.957 125 T CB 1.563 70.466 68.868 0.059 0.000 0.930 125 T HN 0.207 nan 8.240 nan 0.000 0.443 126 T N 1.878 116.453 114.554 0.034 0.000 2.926 126 T HA 0.268 4.618 4.350 -0.000 0.000 0.307 126 T C 1.664 176.383 174.700 0.032 0.000 1.059 126 T CA -0.690 61.428 62.100 0.029 0.000 1.122 126 T CB 0.420 69.302 68.868 0.023 0.000 0.972 126 T HN 0.421 nan 8.240 nan 0.000 0.545 127 L N 1.009 122.249 121.223 0.029 0.000 2.042 127 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 127 L C 2.882 179.765 176.870 0.023 0.000 1.076 127 L CA 1.771 56.628 54.840 0.028 0.000 0.749 127 L CB -0.552 41.521 42.059 0.023 0.000 0.893 127 L HN 0.772 nan 8.230 nan 0.000 0.432 128 K N 0.368 120.779 120.400 0.019 0.000 2.026 128 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 128 K C 2.242 178.851 176.600 0.015 0.000 1.048 128 K CA 1.464 57.760 56.287 0.014 0.000 0.929 128 K CB -0.082 32.425 32.500 0.011 0.000 0.713 128 K HN -0.034 nan 8.250 nan 0.000 0.439 129 R N 0.038 120.550 120.500 0.020 0.000 2.092 129 R HA 0.043 4.383 4.340 -0.000 0.000 0.231 129 R C 1.949 178.266 176.300 0.028 0.000 1.119 129 R CA 1.524 57.638 56.100 0.023 0.000 0.970 129 R CB -0.588 29.729 30.300 0.027 0.000 0.864 129 R HN 0.284 nan 8.270 nan 0.000 0.440 130 A N 0.810 123.652 122.820 0.037 0.000 1.877 130 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 130 A C 2.132 179.735 177.584 0.032 0.000 1.186 130 A CA 1.451 53.517 52.037 0.048 0.000 0.620 130 A CB -0.454 18.582 19.000 0.061 0.000 0.822 130 A HN 0.331 nan 8.150 nan 0.000 0.443 131 R N -1.020 119.492 120.500 0.020 0.000 2.073 131 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 131 R C 2.497 178.793 176.300 -0.006 0.000 1.134 131 R CA 1.563 57.666 56.100 0.004 0.000 0.952 131 R CB -0.397 29.905 30.300 0.003 0.000 0.850 131 R HN 0.568 nan 8.270 nan 0.000 0.433 132 R N 1.193 121.692 120.500 -0.002 0.000 2.103 132 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 132 R C 2.425 178.715 176.300 -0.016 0.000 1.142 132 R CA 2.229 58.324 56.100 -0.008 0.000 0.960 132 R CB -0.287 30.012 30.300 -0.002 0.000 0.858 132 R HN 0.286 nan 8.270 nan 0.000 0.439 133 S N -0.793 114.904 115.700 -0.005 0.000 2.419 133 S HA -0.105 4.364 4.470 -0.000 0.000 0.233 133 S C 1.688 176.268 174.600 -0.033 0.000 1.016 133 S CA 1.082 59.276 58.200 -0.010 0.000 0.974 133 S CB 0.033 63.247 63.200 0.023 0.000 0.786 133 S HN 0.284 nan 8.310 nan 0.000 0.492 134 M N 0.935 120.510 119.600 -0.042 0.000 2.428 134 M HA 0.307 4.787 4.480 -0.000 0.000 0.239 134 M C 1.562 177.807 176.300 -0.091 0.000 1.121 134 M CA 0.166 55.411 55.300 -0.091 0.000 1.019 134 M CB -0.703 31.834 32.600 -0.105 0.000 1.485 134 M HN 0.459 nan 8.290 nan 0.000 0.484 135 E N 0.905 121.067 120.200 -0.063 0.000 2.097 135 E HA -0.170 4.179 4.350 -0.000 0.000 0.196 135 E C 1.432 177.996 176.600 -0.061 0.000 1.000 135 E CA 1.137 57.504 56.400 -0.054 0.000 0.804 135 E CB -0.028 29.648 29.700 -0.041 0.000 0.740 135 E HN 0.468 nan 8.360 nan 0.000 0.454 136 L N 0.081 121.263 121.223 -0.069 0.000 2.592 136 L HA 0.134 4.473 4.340 -0.000 0.000 0.227 136 L C 1.632 178.458 176.870 -0.073 0.000 1.127 136 L CA 0.039 54.840 54.840 -0.065 0.000 0.884 136 L CB 0.215 42.233 42.059 -0.068 0.000 1.065 136 L HN 0.129 nan 8.230 nan 0.000 0.457 137 I N -0.796 119.712 120.570 -0.104 0.000 3.971 137 I HA 0.173 4.342 4.170 -0.000 0.000 0.303 137 I C 1.377 177.389 176.117 -0.175 0.000 1.233 137 I CA -0.080 61.137 61.300 -0.138 0.000 1.346 137 I CB 0.310 38.191 38.000 -0.198 0.000 1.273 137 I HN 0.022 nan 8.210 nan 0.000 0.448 138 A N 2.442 125.150 122.820 -0.186 0.000 2.520 138 A HA 0.110 4.430 4.320 -0.000 0.000 0.245 138 A C 0.558 178.086 177.584 -0.093 0.000 1.072 138 A CA 0.136 52.069 52.037 -0.173 0.000 0.761 138 A CB -0.049 18.870 19.000 -0.134 0.000 1.004 138 A HN 0.316 nan 8.150 nan 0.000 0.499 139 R N 1.817 122.274 120.500 -0.071 0.000 2.640 139 R HA 0.022 4.362 4.340 -0.000 0.000 0.270 139 R C -0.212 176.071 176.300 -0.029 0.000 1.024 139 R CA 0.188 56.269 56.100 -0.030 0.000 1.085 139 R CB 0.278 30.570 30.300 -0.012 0.000 0.963 139 R HN 0.820 nan 8.270 nan 0.000 0.426 140 E N 2.146 122.336 120.200 -0.017 0.000 2.415 140 E HA -0.071 4.279 4.350 -0.000 0.000 0.263 140 E C -0.683 175.908 176.600 -0.015 0.000 0.995 140 E CA 0.627 57.017 56.400 -0.016 0.000 0.915 140 E CB 0.567 30.261 29.700 -0.009 0.000 0.951 140 E HN 0.351 nan 8.360 nan 0.000 0.449 141 D N 2.293 122.683 120.400 -0.017 0.000 2.891 141 D HA 0.059 4.699 4.640 -0.000 0.000 0.224 141 D C -0.074 176.219 176.300 -0.013 0.000 1.321 141 D CA -0.335 53.657 54.000 -0.015 0.000 0.929 141 D CB 1.151 41.940 40.800 -0.018 0.000 1.551 141 D HN 0.347 nan 8.370 nan 0.000 0.574 142 E N 1.403 121.597 120.200 -0.010 0.000 2.265 142 E HA -0.037 4.312 4.350 -0.000 0.000 0.196 142 E C 0.094 176.689 176.600 -0.008 0.000 0.996 142 E CA 0.693 57.088 56.400 -0.008 0.000 0.832 142 E CB 0.205 29.902 29.700 -0.006 0.000 0.756 142 E HN 0.256 nan 8.360 nan 0.000 0.491 143 N N 1.362 120.057 118.700 -0.008 0.000 2.750 143 N HA 0.189 4.929 4.740 -0.000 0.000 0.253 143 N C -2.825 172.681 175.510 -0.008 0.000 1.408 143 N CA -1.157 51.889 53.050 -0.007 0.000 0.780 143 N CB 1.428 39.911 38.487 -0.005 0.000 1.191 143 N HN -0.073 nan 8.380 nan 0.000 0.511 144 P HA -0.031 nan 4.420 nan 0.000 0.264 144 P C 0.061 177.357 177.300 -0.006 0.000 1.183 144 P CA 0.403 63.497 63.100 -0.011 0.000 0.763 144 P CB 0.805 32.499 31.700 -0.010 0.000 0.807 145 K N 2.067 122.462 120.400 -0.008 0.000 2.090 145 K HA 0.198 4.518 4.320 -0.000 0.000 0.249 145 K C 1.396 178.001 176.600 0.009 0.000 0.995 145 K CA -0.782 55.503 56.287 -0.003 0.000 0.914 145 K CB 0.506 32.999 32.500 -0.012 0.000 1.057 145 K HN 0.023 nan 8.250 nan 0.000 0.462 146 V N 1.529 121.452 119.914 0.016 0.000 2.469 146 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 146 V C 2.245 178.366 176.094 0.046 0.000 1.064 146 V CA 2.374 64.693 62.300 0.031 0.000 1.066 146 V CB -0.888 30.955 31.823 0.034 0.000 0.667 146 V HN 0.882 nan 8.190 nan 0.000 0.461 147 A N -0.450 122.392 122.820 0.037 0.000 1.997 147 A HA -0.337 3.983 4.320 -0.000 0.000 0.221 147 A C 2.288 179.923 177.584 0.085 0.000 1.172 147 A CA 2.216 54.286 52.037 0.055 0.000 0.645 147 A CB -0.549 18.458 19.000 0.012 0.000 0.813 147 A HN 0.664 nan 8.150 nan 0.000 0.454 148 E N -0.123 120.105 120.200 0.047 0.000 2.110 148 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 148 E C 1.816 178.458 176.600 0.071 0.000 0.988 148 E CA 1.800 58.217 56.400 0.029 0.000 0.804 148 E CB -0.131 29.562 29.700 -0.012 0.000 0.745 148 E HN 0.620 nan 8.360 nan 0.000 0.458 149 V N -1.869 118.093 119.914 0.079 0.000 3.354 149 V HA 0.024 4.144 4.120 -0.000 0.000 0.258 149 V C 2.069 178.241 176.094 0.131 0.000 1.159 149 V CA 0.455 62.811 62.300 0.094 0.000 1.125 149 V CB -0.291 31.572 31.823 0.067 0.000 0.774 149 V HN 0.160 nan 8.190 nan 0.000 0.464 150 I N -0.342 120.310 120.570 0.137 0.000 2.315 150 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 150 I C 2.508 178.731 176.117 0.178 0.000 1.117 150 I CA 2.242 63.627 61.300 0.141 0.000 1.404 150 I CB -0.423 37.649 38.000 0.120 0.000 1.071 150 I HN 0.375 nan 8.210 nan 0.000 0.419 151 Y N 2.868 123.206 120.300 0.063 0.000 2.040 151 Y HA -0.262 4.287 4.550 -0.000 0.000 0.275 151 Y C -0.405 175.624 175.900 0.215 0.000 1.171 151 Y CA 2.197 60.364 58.100 0.113 0.000 1.123 151 Y CB -1.319 37.223 38.460 0.136 0.000 0.963 151 Y HN 0.116 nan 8.280 nan 0.000 0.493 152 P HA -0.167 nan 4.420 nan 0.000 0.219 152 P C 1.621 179.074 177.300 0.254 0.000 1.150 152 P CA 2.340 65.656 63.100 0.360 0.000 0.814 152 P CB -0.542 31.299 31.700 0.234 0.000 0.787 153 I N -4.123 116.566 120.570 0.199 0.000 2.315 153 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 153 I C 2.530 178.736 176.117 0.148 0.000 1.117 153 I CA 1.521 62.908 61.300 0.145 0.000 1.404 153 I CB -1.181 36.881 38.000 0.104 0.000 1.071 153 I HN -0.235 nan 8.210 nan 0.000 0.419 154 M N 0.704 120.407 119.600 0.172 0.000 2.117 154 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 154 M C 2.551 179.142 176.300 0.485 0.000 1.065 154 M CA 2.049 57.497 55.300 0.246 0.000 1.114 154 M CB -0.497 32.171 32.600 0.114 0.000 1.361 154 M HN 0.397 nan 8.290 nan 0.000 0.408 155 Q N 0.307 120.392 119.800 0.476 0.000 2.226 155 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 155 Q C 1.305 177.539 176.000 0.390 0.000 0.975 155 Q CA 1.063 57.041 55.803 0.293 0.000 0.866 155 Q CB 0.213 29.032 28.738 0.136 0.000 0.915 155 Q HN 0.355 nan 8.270 nan 0.000 0.440 156 V N 1.693 121.815 119.914 0.347 0.000 3.633 156 V HA 0.011 4.131 4.120 -0.000 0.000 0.283 156 V C 0.546 176.830 176.094 0.318 0.000 1.305 156 V CA -0.058 62.442 62.300 0.333 0.000 1.153 156 V CB -0.488 31.449 31.823 0.191 0.000 0.950 156 V HN 0.331 nan 8.190 nan 0.000 0.432 157 N N 2.359 121.238 118.700 0.298 0.000 2.483 157 N HA 0.044 4.784 4.740 -0.000 0.000 0.264 157 N C -1.323 174.285 175.510 0.163 0.000 1.197 157 N CA -1.176 51.908 53.050 0.056 0.000 0.927 157 N CB 1.929 40.235 38.487 -0.301 0.000 1.065 157 N HN 0.097 nan 8.380 nan 0.000 0.461 158 P HA -0.107 nan 4.420 nan 0.000 0.222 158 P C 1.360 178.720 177.300 0.100 0.000 1.147 158 P CA 0.946 64.139 63.100 0.155 0.000 0.790 158 P CB 0.317 32.057 31.700 0.066 0.000 0.780 159 L N -1.576 119.640 121.223 -0.012 0.000 2.465 159 L HA -0.070 4.269 4.340 -0.000 0.000 0.224 159 L C 2.365 179.151 176.870 -0.139 0.000 1.145 159 L CA 0.923 55.736 54.840 -0.044 0.000 0.834 159 L CB -1.030 41.052 42.059 0.038 0.000 0.944 159 L HN 0.073 nan 8.230 nan 0.000 0.451 160 H N -2.137 116.890 119.070 -0.071 0.000 2.502 160 H HA -0.058 4.498 4.556 -0.000 0.000 0.283 160 H C 0.794 175.762 175.328 -0.600 0.000 1.015 160 H CA 1.122 56.943 56.048 -0.377 0.000 1.298 160 H CB 0.285 29.662 29.762 -0.642 0.000 1.411 160 H HN 0.310 nan 8.280 nan 0.000 0.556 161 Y N -0.534 119.823 120.300 0.096 0.000 2.557 161 Y HA 0.153 4.703 4.550 -0.000 0.000 0.247 161 Y C 0.313 176.209 175.900 -0.007 0.000 1.164 161 Y CA -0.499 57.620 58.100 0.031 0.000 1.218 161 Y CB 0.637 39.110 38.460 0.022 0.000 1.210 161 Y HN -0.036 nan 8.280 nan 0.000 0.529 162 E N 0.978 121.213 120.200 0.058 0.000 2.351 162 E HA 0.325 4.674 4.350 -0.000 0.000 0.266 162 E C 1.166 177.767 176.600 0.002 0.000 1.031 162 E CA 0.929 57.342 56.400 0.023 0.000 0.911 162 E CB 0.342 30.032 29.700 -0.017 0.000 0.986 162 E HN 0.507 nan 8.360 nan 0.000 0.446 163 G N 2.731 111.539 108.800 0.013 0.000 2.155 163 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 163 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 163 G C 0.056 174.967 174.900 0.018 0.000 0.983 163 G CA 0.364 45.465 45.100 0.002 0.000 0.676 163 G HN 0.942 nan 8.290 nan 0.000 0.528 164 V N -1.219 118.726 119.914 0.053 0.000 2.435 164 V HA 0.707 4.827 4.120 -0.000 0.000 0.290 164 V C 0.687 176.830 176.094 0.082 0.000 1.030 164 V CA 0.055 62.402 62.300 0.079 0.000 0.881 164 V CB 1.607 33.492 31.823 0.102 0.000 0.983 164 V HN 0.127 nan 8.190 nan 0.000 0.445 165 D N 3.799 124.253 120.400 0.090 0.000 2.277 165 D HA 0.155 4.795 4.640 -0.000 0.000 0.209 165 D C 0.155 176.504 176.300 0.081 0.000 0.970 165 D CA 1.047 55.098 54.000 0.085 0.000 0.874 165 D CB 1.318 42.184 40.800 0.111 0.000 0.982 165 D HN 0.447 nan 8.370 nan 0.000 0.504 166 V N 0.775 120.743 119.914 0.091 0.000 2.760 166 V HA 0.595 4.714 4.120 -0.000 0.000 0.309 166 V C -0.785 175.278 176.094 -0.052 0.000 1.077 166 V CA -0.982 61.312 62.300 -0.010 0.000 0.910 166 V CB 2.033 33.817 31.823 -0.066 0.000 1.008 166 V HN 0.080 nan 8.190 nan 0.000 0.424 167 A N 4.211 126.953 122.820 -0.130 0.000 2.331 167 A HA 0.916 5.236 4.320 -0.000 0.000 0.320 167 A C -0.907 176.565 177.584 -0.186 0.000 1.138 167 A CA -0.548 51.407 52.037 -0.136 0.000 0.790 167 A CB 1.590 20.487 19.000 -0.172 0.000 1.206 167 A HN 0.712 nan 8.150 nan 0.000 0.470 168 V N 1.376 121.210 119.914 -0.134 0.000 2.581 168 V HA 0.911 5.031 4.120 -0.000 0.000 0.303 168 V C 0.667 176.756 176.094 -0.009 0.000 1.041 168 V CA 0.267 62.506 62.300 -0.101 0.000 0.907 168 V CB 1.523 33.253 31.823 -0.155 0.000 0.994 168 V HN 1.438 nan 8.190 nan 0.000 0.442 169 G N 1.572 110.440 108.800 0.114 0.000 2.550 169 G HA2 0.623 4.583 3.960 -0.000 0.000 0.293 169 G HA3 0.623 4.583 3.960 -0.000 0.000 0.293 169 G C -0.368 174.582 174.900 0.084 0.000 1.402 169 G CA -0.132 45.021 45.100 0.088 0.000 0.784 169 G HN 1.004 nan 8.290 nan 0.000 0.482 170 G N -0.711 108.081 108.800 -0.012 0.000 2.606 170 G HA2 0.415 4.375 3.960 -0.000 0.000 0.252 170 G HA3 0.415 4.375 3.960 -0.000 0.000 0.252 170 G C 1.170 175.985 174.900 -0.143 0.000 1.206 170 G CA -0.494 44.575 45.100 -0.052 0.000 0.861 170 G HN 0.408 nan 8.290 nan 0.000 0.561 171 M N 0.126 119.638 119.600 -0.147 0.000 2.346 171 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 171 M C 2.279 178.421 176.300 -0.262 0.000 1.064 171 M CA 1.135 56.289 55.300 -0.242 0.000 1.083 171 M CB -0.893 31.633 32.600 -0.125 0.000 1.399 171 M HN 0.701 nan 8.290 nan 0.000 0.435 172 E N -0.017 120.072 120.200 -0.185 0.000 2.204 172 E HA -0.175 4.174 4.350 -0.000 0.000 0.195 172 E C 1.732 178.203 176.600 -0.215 0.000 0.990 172 E CA 0.808 57.112 56.400 -0.159 0.000 0.821 172 E CB -0.426 29.211 29.700 -0.104 0.000 0.750 172 E HN 0.473 nan 8.360 nan 0.000 0.477 173 Q N 0.592 120.204 119.800 -0.313 0.000 2.451 173 Q HA 0.004 4.344 4.340 -0.000 0.000 0.206 173 Q C 1.897 177.568 176.000 -0.549 0.000 0.947 173 Q CA 0.683 56.214 55.803 -0.452 0.000 0.937 173 Q CB -0.182 28.183 28.738 -0.621 0.000 1.025 173 Q HN 0.545 nan 8.270 nan 0.000 0.511 174 R N 0.698 120.895 120.500 -0.505 0.000 2.096 174 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 174 R C 1.652 177.879 176.300 -0.121 0.000 1.127 174 R CA 1.147 57.008 56.100 -0.398 0.000 0.968 174 R CB -0.211 29.861 30.300 -0.380 0.000 0.861 174 R HN 0.041 nan 8.270 nan 0.000 0.440 175 K N 0.695 121.027 120.400 -0.114 0.000 2.097 175 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 175 K C 2.193 178.789 176.600 -0.007 0.000 1.050 175 K CA 1.536 57.799 56.287 -0.039 0.000 0.938 175 K CB -0.154 32.322 32.500 -0.039 0.000 0.718 175 K HN 0.227 nan 8.250 nan 0.000 0.442 176 I N 0.407 120.952 120.570 -0.041 0.000 2.179 176 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 176 I C 2.075 178.264 176.117 0.120 0.000 1.088 176 I CA 1.561 62.877 61.300 0.027 0.000 1.357 176 I CB -0.440 37.563 38.000 0.006 0.000 1.051 176 I HN 0.307 nan 8.210 nan 0.000 0.409 177 H N -0.488 118.616 119.070 0.057 0.000 2.456 177 H HA -0.131 4.425 4.556 -0.000 0.000 0.296 177 H C 2.210 177.560 175.328 0.037 0.000 1.079 177 H CA 0.710 56.796 56.048 0.063 0.000 1.322 177 H CB 0.137 30.003 29.762 0.174 0.000 1.388 177 H HN 0.204 nan 8.280 nan 0.000 0.538 178 M N 0.328 120.024 119.600 0.160 0.000 2.175 178 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 178 M C 2.326 178.663 176.300 0.062 0.000 1.063 178 M CA 0.958 56.312 55.300 0.090 0.000 1.119 178 M CB -0.777 31.861 32.600 0.064 0.000 1.377 178 M HN 0.343 nan 8.290 nan 0.000 0.415 179 L N -0.172 121.093 121.223 0.070 0.000 2.012 179 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 179 L C 2.348 179.250 176.870 0.054 0.000 1.073 179 L CA 1.857 56.734 54.840 0.062 0.000 0.748 179 L CB -0.556 41.549 42.059 0.077 0.000 0.891 179 L HN 0.282 nan 8.230 nan 0.000 0.431 180 A N -0.325 122.533 122.820 0.064 0.000 1.902 180 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 180 A C 2.195 179.754 177.584 -0.041 0.000 1.181 180 A CA 1.190 53.231 52.037 0.007 0.000 0.623 180 A CB -0.483 18.487 19.000 -0.050 0.000 0.818 180 A HN 0.371 nan 8.150 nan 0.000 0.443 181 R N -0.281 120.199 120.500 -0.032 0.000 2.103 181 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 181 R C 2.105 178.392 176.300 -0.022 0.000 1.142 181 R CA 1.782 57.857 56.100 -0.042 0.000 0.960 181 R CB -0.746 29.543 30.300 -0.019 0.000 0.858 181 R HN 0.863 nan 8.270 nan 0.000 0.439 182 E N 0.382 120.581 120.200 -0.001 0.000 2.107 182 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 182 E C 1.884 178.486 176.600 0.004 0.000 0.982 182 E CA 0.671 57.073 56.400 0.004 0.000 0.809 182 E CB 0.143 29.851 29.700 0.014 0.000 0.756 182 E HN 0.251 nan 8.360 nan 0.000 0.459 183 L N 0.504 121.731 121.223 0.007 0.000 2.408 183 L HA 0.192 4.532 4.340 -0.000 0.000 0.215 183 L C 0.923 177.796 176.870 0.005 0.000 1.081 183 L CA -0.208 54.639 54.840 0.013 0.000 0.840 183 L CB 0.156 42.232 42.059 0.028 0.000 1.002 183 L HN 0.104 nan 8.230 nan 0.000 0.468 184 L N 1.450 122.666 121.223 -0.011 0.000 2.456 184 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 184 L C -1.002 175.861 176.870 -0.012 0.000 1.189 184 L CA -1.035 53.796 54.840 -0.015 0.000 0.846 184 L CB 0.396 42.414 42.059 -0.069 0.000 1.111 184 L HN -0.078 nan 8.230 nan 0.000 0.475 185 P HA -0.045 nan 4.420 nan 0.000 0.221 185 P C -0.353 176.942 177.300 -0.008 0.000 1.155 185 P CA 0.815 63.914 63.100 -0.001 0.000 0.812 185 P CB 0.222 31.925 31.700 0.005 0.000 0.801 186 K N 0.577 120.971 120.400 -0.011 0.000 2.323 186 K HA 0.309 4.629 4.320 -0.000 0.000 0.259 186 K C -0.480 176.096 176.600 -0.039 0.000 0.947 186 K CA -0.761 55.516 56.287 -0.016 0.000 0.819 186 K CB 0.969 33.467 32.500 -0.003 0.000 1.109 186 K HN -0.267 nan 8.250 nan 0.000 0.429 187 K N 2.058 122.432 120.400 -0.044 0.000 2.382 187 K HA 0.249 4.568 4.320 -0.000 0.000 0.275 187 K C -0.708 175.842 176.600 -0.084 0.000 1.009 187 K CA -0.414 55.832 56.287 -0.068 0.000 0.970 187 K CB 0.917 33.386 32.500 -0.051 0.000 0.934 187 K HN 0.316 nan 8.250 nan 0.000 0.479 188 V N 3.249 123.078 119.914 -0.142 0.000 2.604 188 V HA 0.158 4.278 4.120 -0.000 0.000 0.305 188 V C -0.258 175.737 176.094 -0.164 0.000 1.043 188 V CA -1.103 61.103 62.300 -0.157 0.000 0.888 188 V CB 1.921 33.580 31.823 -0.274 0.000 0.995 188 V HN 0.457 nan 8.190 nan 0.000 0.429 189 V N 3.444 123.290 119.914 -0.113 0.000 2.521 189 V HA 0.071 4.190 4.120 -0.000 0.000 0.286 189 V C 0.296 176.268 176.094 -0.204 0.000 1.034 189 V CA -0.151 62.077 62.300 -0.120 0.000 1.045 189 V CB 0.546 32.336 31.823 -0.056 0.000 0.974 189 V HN 1.011 nan 8.190 nan 0.000 0.480 190 C N 6.935 126.076 119.300 -0.265 0.000 2.347 190 C HA 0.581 5.040 4.460 -0.000 0.000 0.353 190 C C 0.303 175.032 174.990 -0.435 0.000 1.273 190 C CA -0.838 57.930 59.018 -0.415 0.000 1.861 190 C CB -0.616 26.809 27.740 -0.525 0.000 2.420 190 C HN 0.685 nan 8.230 nan 0.000 0.542 191 I N 2.938 123.273 120.570 -0.391 0.000 2.382 191 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 191 I C -0.237 175.745 176.117 -0.226 0.000 1.002 191 I CA -0.167 60.950 61.300 -0.305 0.000 1.135 191 I CB 0.719 38.579 38.000 -0.233 0.000 1.288 191 I HN 0.746 nan 8.210 nan 0.000 0.448 192 H N 5.118 124.157 119.070 -0.052 0.000 2.476 192 H HA 0.374 4.930 4.556 -0.000 0.000 0.328 192 H C -0.495 174.788 175.328 -0.074 0.000 1.073 192 H CA -0.956 55.069 56.048 -0.039 0.000 1.229 192 H CB 1.176 30.931 29.762 -0.011 0.000 1.432 192 H HN 0.463 nan 8.280 nan 0.000 0.477 193 N N 4.212 122.939 118.700 0.044 0.000 2.509 193 N HA 0.164 4.904 4.740 -0.000 0.000 0.287 193 N C -2.492 172.966 175.510 -0.086 0.000 1.121 193 N CA -1.754 51.258 53.050 -0.064 0.000 0.977 193 N CB 1.251 39.676 38.487 -0.103 0.000 1.167 193 N HN 0.415 nan 8.380 nan 0.000 0.476 194 P HA 0.040 nan 4.420 nan 0.000 0.269 194 P C -0.380 176.822 177.300 -0.165 0.000 1.215 194 P CA -0.153 62.858 63.100 -0.149 0.000 0.780 194 P CB 0.683 32.269 31.700 -0.191 0.000 0.898 195 V N 3.645 123.502 119.914 -0.095 0.000 2.383 195 V HA 0.179 4.299 4.120 -0.000 0.000 0.275 195 V C 0.829 176.897 176.094 -0.043 0.000 1.036 195 V CA -0.556 61.703 62.300 -0.067 0.000 0.889 195 V CB 0.510 32.306 31.823 -0.046 0.000 0.985 195 V HN 0.355 nan 8.190 nan 0.000 0.459 196 L N 3.861 125.066 121.223 -0.030 0.000 2.452 196 L HA 0.309 4.649 4.340 -0.000 0.000 0.267 196 L C 0.824 177.714 176.870 0.033 0.000 1.188 196 L CA -0.005 54.851 54.840 0.026 0.000 0.821 196 L CB 0.624 42.725 42.059 0.070 0.000 1.102 196 L HN 0.600 nan 8.230 nan 0.000 0.470 197 T N 0.885 115.477 114.554 0.063 0.000 2.910 197 T HA 0.293 4.643 4.350 -0.000 0.000 0.293 197 T C 0.509 175.237 174.700 0.047 0.000 1.015 197 T CA -0.428 61.702 62.100 0.049 0.000 1.094 197 T CB 1.359 70.269 68.868 0.071 0.000 0.968 197 T HN 0.754 nan 8.240 nan 0.000 0.521 198 G N 0.885 109.697 108.800 0.021 0.000 2.544 198 G HA2 0.299 4.259 3.960 -0.000 0.000 0.242 198 G HA3 0.299 4.259 3.960 -0.000 0.000 0.242 198 G C 1.102 176.024 174.900 0.036 0.000 1.247 198 G CA -0.643 44.468 45.100 0.019 0.000 0.840 198 G HN 0.811 nan 8.290 nan 0.000 0.578 199 L N 0.634 121.878 121.223 0.034 0.000 2.129 199 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 199 L C 2.408 179.322 176.870 0.073 0.000 1.087 199 L CA 1.660 56.530 54.840 0.051 0.000 0.757 199 L CB -0.151 41.918 42.059 0.017 0.000 0.896 199 L HN 0.732 nan 8.230 nan 0.000 0.434 200 D N -0.650 119.769 120.400 0.032 0.000 2.328 200 D HA -0.015 4.624 4.640 -0.000 0.000 0.226 200 D C 1.433 177.704 176.300 -0.049 0.000 1.066 200 D CA 0.771 54.789 54.000 0.031 0.000 0.861 200 D CB -0.013 40.782 40.800 -0.009 0.000 0.912 200 D HN 0.274 nan 8.370 nan 0.000 0.521 201 G N 1.174 109.936 108.800 -0.063 0.000 2.166 201 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.260 201 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.260 201 G C 0.837 175.547 174.900 -0.316 0.000 0.986 201 G CA 0.781 45.710 45.100 -0.286 0.000 0.683 201 G HN 0.496 nan 8.290 nan 0.000 0.527 202 E N -0.440 119.654 120.200 -0.177 0.000 2.364 202 E HA 0.466 4.816 4.350 -0.000 0.000 0.196 202 E C 1.519 178.065 176.600 -0.091 0.000 0.990 202 E CA 1.719 58.032 56.400 -0.144 0.000 0.886 202 E CB 0.173 29.813 29.700 -0.099 0.000 0.866 202 E HN 1.037 nan 8.360 nan 0.000 0.493 203 G N -0.852 107.909 108.800 -0.066 0.000 2.578 203 G HA2 0.274 4.233 3.960 -0.000 0.000 0.302 203 G HA3 0.274 4.233 3.960 -0.000 0.000 0.302 203 G C -1.346 173.538 174.900 -0.026 0.000 1.243 203 G CA -0.911 44.164 45.100 -0.041 0.000 0.843 203 G HN -0.129 nan 8.290 nan 0.000 0.486 204 K N 0.552 120.941 120.400 -0.018 0.000 2.185 204 K HA 0.375 4.694 4.320 -0.000 0.000 0.271 204 K C 0.459 177.053 176.600 -0.010 0.000 1.013 204 K CA -0.660 55.620 56.287 -0.012 0.000 0.943 204 K CB 1.368 33.858 32.500 -0.017 0.000 0.998 204 K HN 0.621 nan 8.250 nan 0.000 0.468 205 M N 1.800 121.389 119.600 -0.018 0.000 2.251 205 M HA -0.048 4.432 4.480 -0.000 0.000 0.343 205 M C -0.226 176.028 176.300 -0.076 0.000 1.245 205 M CA 0.959 56.232 55.300 -0.046 0.000 1.061 205 M CB 0.313 32.854 32.600 -0.099 0.000 1.723 205 M HN 0.745 nan 8.290 nan 0.000 0.449 206 S N 2.285 117.973 115.700 -0.020 0.000 2.552 206 S HA 0.346 4.816 4.470 -0.000 0.000 0.272 206 S C 0.082 174.794 174.600 0.185 0.000 1.150 206 S CA -0.467 57.751 58.200 0.030 0.000 0.849 206 S CB 1.365 64.604 63.200 0.066 0.000 1.113 206 S HN 0.762 nan 8.310 nan 0.000 0.458 207 S N 2.010 117.813 115.700 0.171 0.000 2.370 207 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 207 S C 2.005 176.825 174.600 0.367 0.000 1.033 207 S CA 1.893 60.251 58.200 0.264 0.000 1.011 207 S CB -0.687 62.626 63.200 0.188 0.000 0.852 207 S HN 1.102 nan 8.310 nan 0.000 0.457 208 S N 0.943 116.774 115.700 0.217 0.000 2.489 208 S HA 0.146 4.615 4.470 -0.000 0.000 0.228 208 S C 1.425 176.104 174.600 0.131 0.000 0.995 208 S CA 0.369 58.662 58.200 0.154 0.000 0.934 208 S CB -0.089 63.170 63.200 0.098 0.000 0.771 208 S HN 0.232 nan 8.310 nan 0.000 0.522 209 K N 1.110 121.599 120.400 0.149 0.000 2.393 209 K HA 0.221 4.540 4.320 -0.000 0.000 0.193 209 K C 1.197 177.812 176.600 0.025 0.000 1.026 209 K CA 0.561 56.894 56.287 0.077 0.000 1.064 209 K CB -0.475 32.061 32.500 0.060 0.000 0.833 209 K HN 0.518 nan 8.250 nan 0.000 0.521 210 G N 4.079 112.901 108.800 0.037 0.000 2.366 210 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 210 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 210 G C -0.088 174.575 174.900 -0.396 0.000 1.020 210 G CA 0.738 45.667 45.100 -0.285 0.000 1.026 210 G HN 0.461 nan 8.290 nan 0.000 0.512 211 N N -0.772 117.735 118.700 -0.323 0.000 2.497 211 N HA 0.458 5.198 4.740 -0.000 0.000 0.284 211 N C -0.130 175.320 175.510 -0.101 0.000 1.459 211 N CA -0.538 52.406 53.050 -0.178 0.000 0.899 211 N CB -0.133 38.327 38.487 -0.045 0.000 1.316 211 N HN 0.637 nan 8.380 nan 0.000 0.500 212 F N -1.704 118.208 119.950 -0.064 0.000 2.650 212 F HA 0.696 5.223 4.527 -0.000 0.000 0.320 212 F C -0.772 175.017 175.800 -0.019 0.000 1.091 212 F CA -1.730 56.218 58.000 -0.086 0.000 0.962 212 F CB 0.998 39.865 39.000 -0.221 0.000 1.363 212 F HN -0.240 nan 8.300 nan 0.000 0.482 213 I N 2.287 123.042 120.570 0.308 0.000 2.321 213 I HA 0.576 4.746 4.170 -0.000 0.000 0.291 213 I C 0.124 176.455 176.117 0.357 0.000 0.998 213 I CA -0.877 60.562 61.300 0.231 0.000 1.227 213 I CB 1.355 39.409 38.000 0.091 0.000 1.368 213 I HN 0.902 nan 8.210 nan 0.000 0.466 214 A N 5.353 128.398 122.820 0.375 0.000 2.340 214 A HA 0.330 4.649 4.320 -0.000 0.000 0.268 214 A C 1.195 178.842 177.584 0.105 0.000 1.100 214 A CA -0.481 51.724 52.037 0.280 0.000 0.803 214 A CB 0.880 20.063 19.000 0.305 0.000 1.043 214 A HN 0.783 nan 8.150 nan 0.000 0.488 215 V N -0.547 119.381 119.914 0.023 0.000 2.720 215 V HA -0.101 4.019 4.120 -0.000 0.000 0.256 215 V C 0.940 176.996 176.094 -0.063 0.000 1.082 215 V CA 2.170 64.420 62.300 -0.083 0.000 1.101 215 V CB -0.809 30.890 31.823 -0.207 0.000 0.693 215 V HN 0.840 nan 8.190 nan 0.000 0.479 216 D N -1.142 119.253 120.400 -0.008 0.000 2.388 216 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 216 D C -0.047 176.266 176.300 0.022 0.000 1.133 216 D CA -0.456 53.547 54.000 0.005 0.000 0.831 216 D CB -0.434 40.386 40.800 0.034 0.000 0.962 216 D HN 0.398 nan 8.370 nan 0.000 0.502 217 D N 1.302 121.721 120.400 0.031 0.000 2.443 217 D HA 0.042 4.681 4.640 -0.000 0.000 0.239 217 D C 0.707 177.015 176.300 0.013 0.000 1.136 217 D CA 0.155 54.174 54.000 0.032 0.000 0.879 217 D CB 1.204 42.029 40.800 0.042 0.000 1.195 217 D HN 0.204 nan 8.370 nan 0.000 0.443 218 S N 2.116 117.822 115.700 0.010 0.000 2.584 218 S HA 0.164 4.634 4.470 -0.000 0.000 0.270 218 S C -1.807 172.795 174.600 0.004 0.000 1.346 218 S CA -0.992 57.211 58.200 0.004 0.000 1.018 218 S CB 1.310 64.511 63.200 0.002 0.000 0.899 218 S HN 0.170 nan 8.310 nan 0.000 0.542 219 P HA -0.112 nan 4.420 nan 0.000 0.215 219 P C 1.419 178.722 177.300 0.004 0.000 1.153 219 P CA 1.245 64.347 63.100 0.003 0.000 0.853 219 P CB 0.043 31.745 31.700 0.004 0.000 0.788 220 E N -0.423 119.779 120.200 0.004 0.000 2.070 220 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 220 E C 2.116 178.717 176.600 0.002 0.000 1.004 220 E CA 1.231 57.633 56.400 0.003 0.000 0.805 220 E CB -0.273 29.428 29.700 0.002 0.000 0.744 220 E HN 0.333 nan 8.360 nan 0.000 0.451 221 E N 0.373 120.573 120.200 0.001 0.000 2.058 221 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 221 E C 2.125 178.725 176.600 0.000 0.000 0.997 221 E CA 1.067 57.466 56.400 -0.001 0.000 0.801 221 E CB -0.069 29.631 29.700 0.001 0.000 0.746 221 E HN 0.239 nan 8.360 nan 0.000 0.450 222 I N 0.485 121.058 120.570 0.005 0.000 2.226 222 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 222 I C 2.639 178.760 176.117 0.007 0.000 1.100 222 I CA 1.188 62.492 61.300 0.006 0.000 1.374 222 I CB -0.209 37.794 38.000 0.006 0.000 1.057 222 I HN 0.074 nan 8.210 nan 0.000 0.413 223 R N 0.560 121.064 120.500 0.008 0.000 2.096 223 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 223 R C 2.425 178.730 176.300 0.009 0.000 1.127 223 R CA 1.456 57.562 56.100 0.010 0.000 0.968 223 R CB -0.444 29.863 30.300 0.011 0.000 0.861 223 R HN 0.376 nan 8.270 nan 0.000 0.440 224 A N 1.329 124.152 122.820 0.004 0.000 1.929 224 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 224 A C 1.875 179.459 177.584 0.001 0.000 1.176 224 A CA 1.178 53.216 52.037 0.002 0.000 0.628 224 A CB -0.169 18.829 19.000 -0.003 0.000 0.816 224 A HN 0.168 nan 8.150 nan 0.000 0.444 225 K N -0.442 119.955 120.400 -0.004 0.000 2.057 225 K HA -0.012 4.307 4.320 -0.000 0.000 0.207 225 K C 1.742 178.347 176.600 0.008 0.000 1.049 225 K CA 1.499 57.782 56.287 -0.008 0.000 0.931 225 K CB -0.303 32.188 32.500 -0.015 0.000 0.714 225 K HN 0.513 nan 8.250 nan 0.000 0.440 226 I N 0.985 121.564 120.570 0.014 0.000 2.439 226 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 226 I C 2.450 178.582 176.117 0.025 0.000 1.139 226 I CA 0.935 62.249 61.300 0.023 0.000 1.438 226 I CB -0.100 37.914 38.000 0.022 0.000 1.085 226 I HN 0.134 nan 8.210 nan 0.000 0.427 227 K N 1.680 122.093 120.400 0.021 0.000 2.057 227 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 227 K C 1.916 178.532 176.600 0.026 0.000 1.049 227 K CA 1.590 57.891 56.287 0.023 0.000 0.931 227 K CB 0.074 32.585 32.500 0.018 0.000 0.714 227 K HN 0.141 nan 8.250 nan 0.000 0.440 228 K N 0.211 120.625 120.400 0.023 0.000 2.432 228 K HA 0.114 4.433 4.320 -0.000 0.000 0.196 228 K C 0.274 176.902 176.600 0.047 0.000 1.038 228 K CA 0.260 56.564 56.287 0.028 0.000 0.986 228 K CB 0.323 32.833 32.500 0.016 0.000 0.782 228 K HN 0.182 nan 8.250 nan 0.000 0.485 229 A N 1.134 123.984 122.820 0.050 0.000 2.498 229 A HA -0.042 4.277 4.320 -0.000 0.000 0.239 229 A C -0.548 177.103 177.584 0.113 0.000 1.068 229 A CA -0.183 51.901 52.037 0.079 0.000 0.766 229 A CB -0.220 18.820 19.000 0.065 0.000 1.003 229 A HN 0.322 nan 8.150 nan 0.000 0.497 230 Y N 1.160 121.473 120.300 0.022 0.000 2.717 230 Y HA 0.246 4.795 4.550 -0.000 0.000 0.330 230 Y C 0.470 176.397 175.900 0.044 0.000 1.217 230 Y CA 0.864 58.983 58.100 0.031 0.000 1.506 230 Y CB 0.391 38.867 38.460 0.027 0.000 1.268 230 Y HN 0.780 nan 8.280 nan 0.000 0.561 231 C N 9.469 128.480 119.300 -0.481 0.000 2.629 231 C HA 0.299 4.759 4.460 -0.000 0.000 0.252 231 C C -2.873 171.984 174.990 -0.222 0.000 0.933 231 C CA -1.376 57.473 59.018 -0.281 0.000 0.891 231 C CB -1.324 26.375 27.740 -0.069 0.000 1.708 231 C HN 0.785 nan 8.230 nan 0.000 0.711 232 P HA 0.320 nan 4.420 nan 0.000 0.271 232 P C 0.049 177.273 177.300 -0.126 0.000 1.216 232 P CA 0.505 63.455 63.100 -0.251 0.000 0.771 232 P CB 0.697 32.237 31.700 -0.267 0.000 0.864 233 A N 3.179 125.846 122.820 -0.256 0.000 2.567 233 A HA 0.364 4.684 4.320 -0.000 0.000 0.240 233 A C 1.637 178.941 177.584 -0.466 0.000 1.053 233 A CA 0.925 52.656 52.037 -0.509 0.000 0.755 233 A CB -1.467 17.241 19.000 -0.487 0.000 0.978 233 A HN 0.906 nan 8.150 nan 0.000 0.507 234 G N 0.963 109.283 108.800 -0.800 0.000 2.225 234 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.254 234 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.254 234 G C 0.225 175.078 174.900 -0.077 0.000 0.988 234 G CA 0.259 45.110 45.100 -0.415 0.000 0.625 234 G HN 1.574 nan 8.290 nan 0.000 0.527 235 V N 1.230 121.194 119.914 0.084 0.000 2.370 235 V HA 0.518 4.638 4.120 -0.000 0.000 0.283 235 V C 1.263 177.522 176.094 0.276 0.000 1.023 235 V CA -0.053 62.341 62.300 0.157 0.000 0.857 235 V CB 1.600 33.479 31.823 0.094 0.000 0.985 235 V HN 0.101 nan 8.190 nan 0.000 0.443 236 V N 3.202 123.238 119.914 0.203 0.000 3.085 236 V HA 0.063 4.183 4.120 -0.000 0.000 0.245 236 V C 1.155 177.329 176.094 0.134 0.000 1.114 236 V CA 0.333 62.726 62.300 0.155 0.000 1.108 236 V CB -0.000 31.906 31.823 0.139 0.000 0.798 236 V HN 0.984 nan 8.190 nan 0.000 0.471 237 E N 1.707 121.986 120.200 0.132 0.000 2.328 237 E HA 0.237 4.587 4.350 -0.000 0.000 0.265 237 E C 0.958 177.653 176.600 0.157 0.000 1.057 237 E CA 0.713 57.188 56.400 0.123 0.000 0.916 237 E CB 0.459 30.218 29.700 0.100 0.000 0.993 237 E HN 0.439 nan 8.360 nan 0.000 0.446 238 G N 3.595 112.482 108.800 0.145 0.000 2.153 238 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 238 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 238 G C 0.055 175.115 174.900 0.267 0.000 0.994 238 G CA 0.302 45.497 45.100 0.158 0.000 0.698 238 G HN 0.678 nan 8.290 nan 0.000 0.521 239 N N 0.754 119.594 118.700 0.232 0.000 2.437 239 N HA 0.348 5.088 4.740 -0.000 0.000 0.243 239 N C -0.542 175.051 175.510 0.137 0.000 1.041 239 N CA -1.943 51.226 53.050 0.199 0.000 0.940 239 N CB 1.654 40.180 38.487 0.065 0.000 1.133 239 N HN 0.115 nan 8.380 nan 0.000 0.506 240 P HA -0.080 nan 4.420 nan 0.000 0.223 240 P C 1.442 178.802 177.300 0.100 0.000 1.151 240 P CA 0.519 63.699 63.100 0.133 0.000 0.787 240 P CB 0.563 32.342 31.700 0.131 0.000 0.788 241 I N -0.904 119.696 120.570 0.049 0.000 2.315 241 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 241 I C 2.403 178.510 176.117 -0.017 0.000 1.117 241 I CA 1.234 62.539 61.300 0.008 0.000 1.404 241 I CB -1.432 36.544 38.000 -0.041 0.000 1.071 241 I HN -0.026 nan 8.210 nan 0.000 0.419 242 M N 0.271 119.830 119.600 -0.068 0.000 2.175 242 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 242 M C 2.141 178.444 176.300 0.005 0.000 1.063 242 M CA 1.298 56.576 55.300 -0.037 0.000 1.119 242 M CB -0.963 31.588 32.600 -0.083 0.000 1.377 242 M HN 0.293 nan 8.290 nan 0.000 0.415 243 E N 0.298 120.516 120.200 0.031 0.000 2.058 243 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 243 E C 2.039 178.720 176.600 0.135 0.000 0.997 243 E CA 1.248 57.686 56.400 0.062 0.000 0.801 243 E CB -0.203 29.642 29.700 0.241 0.000 0.746 243 E HN 0.452 nan 8.360 nan 0.000 0.450 244 I N 1.172 121.875 120.570 0.223 0.000 2.226 244 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 244 I C 2.576 178.855 176.117 0.271 0.000 1.100 244 I CA 0.965 62.495 61.300 0.384 0.000 1.374 244 I CB -0.333 37.813 38.000 0.245 0.000 1.057 244 I HN 0.085 nan 8.210 nan 0.000 0.413 245 A N 0.688 123.584 122.820 0.126 0.000 1.908 245 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 245 A C 2.406 180.018 177.584 0.045 0.000 1.181 245 A CA 2.186 54.306 52.037 0.140 0.000 0.627 245 A CB -0.587 18.539 19.000 0.210 0.000 0.818 245 A HN 0.396 nan 8.150 nan 0.000 0.445 246 K N -1.885 118.251 120.400 -0.441 0.000 2.057 246 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 246 K C 1.629 177.810 176.600 -0.697 0.000 1.050 246 K CA 1.670 57.304 56.287 -1.088 0.000 0.935 246 K CB -0.236 31.136 32.500 -1.879 0.000 0.715 246 K HN 0.634 nan 8.250 nan 0.000 0.439 247 Y N -1.793 118.303 120.300 -0.340 0.000 2.509 247 Y HA 0.085 4.635 4.550 -0.000 0.000 0.270 247 Y C 1.151 176.561 175.900 -0.816 0.000 1.103 247 Y CA 0.011 57.751 58.100 -0.600 0.000 1.278 247 Y CB 0.532 38.529 38.460 -0.772 0.000 1.087 247 Y HN -0.017 nan 8.280 nan 0.000 0.542 248 F N -1.950 118.041 119.950 0.068 0.000 2.740 248 F HA 0.227 4.754 4.527 -0.000 0.000 0.304 248 F C 0.127 175.937 175.800 0.017 0.000 1.098 248 F CA -0.348 57.672 58.000 0.033 0.000 1.258 248 F CB 0.243 39.286 39.000 0.072 0.000 1.061 248 F HN -0.234 nan 8.300 nan 0.000 0.598 249 L N 1.206 122.516 121.223 0.145 0.000 2.421 249 L HA 0.254 4.594 4.340 -0.000 0.000 0.263 249 L C 0.378 177.172 176.870 -0.128 0.000 1.122 249 L CA -0.600 54.227 54.840 -0.023 0.000 0.804 249 L CB 0.578 42.551 42.059 -0.145 0.000 1.150 249 L HN 0.180 nan 8.230 nan 0.000 0.457 250 E N 0.569 120.630 120.200 -0.232 0.000 2.222 250 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 250 E C -1.578 174.745 176.600 -0.462 0.000 0.982 250 E CA -0.651 55.650 56.400 -0.165 0.000 0.842 250 E CB 1.152 30.825 29.700 -0.044 0.000 1.144 250 E HN 0.344 nan 8.360 nan 0.000 0.397 251 Y N 0.162 120.483 120.300 0.035 0.000 2.536 251 Y HA 0.375 4.924 4.550 -0.000 0.000 0.347 251 Y C -2.059 173.858 175.900 0.028 0.000 1.000 251 Y CA -2.494 55.627 58.100 0.035 0.000 1.051 251 Y CB 1.208 39.690 38.460 0.038 0.000 1.259 251 Y HN 0.523 nan 8.280 nan 0.000 0.468 252 P HA 0.073 nan 4.420 nan 0.000 0.266 252 P C -1.308 176.024 177.300 0.054 0.000 1.195 252 P CA -0.138 63.062 63.100 0.167 0.000 0.768 252 P CB 0.470 32.230 31.700 0.100 0.000 0.838 253 L N 2.839 124.102 121.223 0.066 0.000 2.313 253 L HA 0.427 4.767 4.340 -0.000 0.000 0.283 253 L C -0.401 176.483 176.870 0.023 0.000 1.013 253 L CA 0.190 54.994 54.840 -0.059 0.000 0.816 253 L CB 1.362 43.317 42.059 -0.174 0.000 1.236 253 L HN 0.232 nan 8.230 nan 0.000 0.419 254 T N 6.994 121.552 114.554 0.006 0.000 2.781 254 T HA 0.484 4.834 4.350 -0.000 0.000 0.305 254 T C 0.235 174.952 174.700 0.028 0.000 1.001 254 T CA -0.041 62.074 62.100 0.026 0.000 0.950 254 T CB -0.188 68.693 68.868 0.022 0.000 0.955 254 T HN 0.420 nan 8.240 nan 0.000 0.471 255 I N 4.676 125.273 120.570 0.045 0.000 2.308 255 I HA 0.191 4.361 4.170 -0.000 0.000 0.293 255 I C 0.645 176.796 176.117 0.057 0.000 1.078 255 I CA -0.766 60.566 61.300 0.053 0.000 1.292 255 I CB 0.455 38.497 38.000 0.070 0.000 1.423 255 I HN 0.199 nan 8.210 nan 0.000 0.493 256 K N 7.797 128.228 120.400 0.052 0.000 2.368 256 K HA 0.409 4.729 4.320 -0.000 0.000 0.282 256 K C -0.254 176.393 176.600 0.077 0.000 1.035 256 K CA -0.186 56.134 56.287 0.055 0.000 0.973 256 K CB 0.985 33.511 32.500 0.044 0.000 0.957 256 K HN 0.620 nan 8.250 nan 0.000 0.474 257 R N 1.990 122.543 120.500 0.089 0.000 2.799 257 R HA 0.421 4.761 4.340 -0.000 0.000 0.270 257 R C -2.733 173.630 176.300 0.105 0.000 1.010 257 R CA -2.069 54.114 56.100 0.137 0.000 0.916 257 R CB 0.188 30.603 30.300 0.192 0.000 1.228 257 R HN 0.272 nan 8.270 nan 0.000 0.469 258 P HA -0.041 nan 4.420 nan 0.000 0.267 258 P C 0.175 177.431 177.300 -0.074 0.000 1.200 258 P CA 0.037 63.118 63.100 -0.032 0.000 0.772 258 P CB 0.590 32.177 31.700 -0.189 0.000 0.855 259 E N 2.511 122.655 120.200 -0.094 0.000 2.160 259 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 259 E C 1.405 177.918 176.600 -0.144 0.000 0.991 259 E CA 1.352 57.704 56.400 -0.080 0.000 0.810 259 E CB -0.126 29.537 29.700 -0.063 0.000 0.742 259 E HN 0.518 nan 8.360 nan 0.000 0.466 260 K N -0.268 119.947 120.400 -0.309 0.000 2.173 260 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 260 K C 1.454 177.804 176.600 -0.417 0.000 1.046 260 K CA 1.288 57.288 56.287 -0.478 0.000 0.929 260 K CB -0.287 31.688 32.500 -0.874 0.000 0.720 260 K HN 0.196 nan 8.250 nan 0.000 0.453 261 F N -0.645 119.301 119.950 -0.007 0.000 2.708 261 F HA 0.274 4.801 4.527 -0.000 0.000 0.300 261 F C 1.221 177.027 175.800 0.009 0.000 1.118 261 F CA -0.233 57.764 58.000 -0.004 0.000 1.307 261 F CB 1.335 40.329 39.000 -0.010 0.000 0.986 261 F HN 0.177 nan 8.300 nan 0.000 0.522 262 G N -0.051 108.817 108.800 0.114 0.000 2.218 262 G HA2 0.049 4.009 3.960 -0.000 0.000 0.216 262 G HA3 0.049 4.009 3.960 -0.000 0.000 0.216 262 G C 0.661 175.597 174.900 0.060 0.000 0.994 262 G CA -0.234 44.915 45.100 0.081 0.000 0.637 262 G HN 1.073 nan 8.290 nan 0.000 0.505 263 G N -0.105 108.732 108.800 0.061 0.000 2.796 263 G HA2 0.127 4.087 3.960 -0.000 0.000 0.226 263 G HA3 0.127 4.087 3.960 -0.000 0.000 0.226 263 G C -0.400 174.536 174.900 0.059 0.000 1.381 263 G CA 0.213 45.339 45.100 0.044 0.000 0.867 263 G HN 1.002 nan 8.290 nan 0.000 0.552 264 D N -0.513 119.915 120.400 0.047 0.000 2.525 264 D HA 0.337 4.977 4.640 -0.000 0.000 0.235 264 D C 0.467 176.797 176.300 0.051 0.000 1.137 264 D CA 0.436 54.466 54.000 0.049 0.000 0.868 264 D CB 1.213 42.035 40.800 0.038 0.000 1.180 264 D HN 0.591 nan 8.370 nan 0.000 0.465 265 L N 2.153 123.410 121.223 0.058 0.000 2.341 265 L HA 0.362 4.702 4.340 -0.000 0.000 0.278 265 L C -0.454 176.450 176.870 0.057 0.000 1.005 265 L CA -0.215 54.660 54.840 0.058 0.000 0.818 265 L CB 2.091 44.192 42.059 0.070 0.000 1.259 265 L HN 0.176 nan 8.230 nan 0.000 0.418 266 T N 4.887 119.473 114.554 0.054 0.000 2.770 266 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 266 T C -0.797 173.947 174.700 0.072 0.000 0.988 266 T CA -0.352 61.783 62.100 0.059 0.000 0.957 266 T CB 0.942 69.838 68.868 0.048 0.000 0.930 266 T HN 0.531 nan 8.240 nan 0.000 0.443 267 V N 2.202 122.178 119.914 0.104 0.000 2.448 267 V HA 0.542 4.661 4.120 -0.000 0.000 0.295 267 V C 0.332 176.542 176.094 0.192 0.000 1.025 267 V CA -0.735 61.641 62.300 0.126 0.000 0.859 267 V CB 1.494 33.399 31.823 0.137 0.000 0.988 267 V HN 0.826 nan 8.190 nan 0.000 0.431 268 N N 2.678 121.448 118.700 0.117 0.000 2.412 268 N HA 0.134 4.874 4.740 -0.000 0.000 0.184 268 N C 0.373 175.928 175.510 0.076 0.000 1.101 268 N CA 0.622 53.742 53.050 0.117 0.000 0.881 268 N CB 0.336 38.858 38.487 0.058 0.000 0.969 268 N HN 0.956 nan 8.380 nan 0.000 0.459 269 S N -1.795 113.861 115.700 -0.074 0.000 2.588 269 S HA 0.111 4.581 4.470 -0.000 0.000 0.269 269 S C 0.146 174.296 174.600 -0.749 0.000 1.157 269 S CA -0.920 57.017 58.200 -0.439 0.000 0.824 269 S CB 0.812 63.869 63.200 -0.238 0.000 1.126 269 S HN 0.125 nan 8.310 nan 0.000 0.464 270 Y N 2.079 121.666 120.300 -1.189 0.000 2.224 270 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 270 Y C 2.314 178.036 175.900 -0.297 0.000 1.146 270 Y CA 2.505 60.196 58.100 -0.681 0.000 1.182 270 Y CB -0.274 37.878 38.460 -0.515 0.000 0.983 270 Y HN 0.819 nan 8.280 nan 0.000 0.524 271 E N 0.489 120.437 120.200 -0.421 0.000 2.110 271 E HA -0.277 4.072 4.350 -0.000 0.000 0.193 271 E C 1.966 178.386 176.600 -0.302 0.000 0.988 271 E CA 1.547 57.730 56.400 -0.363 0.000 0.804 271 E CB -0.775 28.826 29.700 -0.165 0.000 0.745 271 E HN 0.743 nan 8.360 nan 0.000 0.458 272 E N 0.739 120.799 120.200 -0.233 0.000 2.058 272 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 272 E C 2.203 178.720 176.600 -0.139 0.000 0.997 272 E CA 0.992 57.307 56.400 -0.142 0.000 0.801 272 E CB -0.124 29.525 29.700 -0.085 0.000 0.746 272 E HN 0.176 nan 8.360 nan 0.000 0.450 273 L N 1.479 122.594 121.223 -0.179 0.000 2.012 273 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 273 L C 2.261 179.023 176.870 -0.179 0.000 1.073 273 L CA 2.243 57.012 54.840 -0.118 0.000 0.748 273 L CB -0.463 41.562 42.059 -0.056 0.000 0.891 273 L HN 0.219 nan 8.230 nan 0.000 0.431 274 E N -0.950 118.988 120.200 -0.436 0.000 2.085 274 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 274 E C 2.206 178.741 176.600 -0.109 0.000 0.994 274 E CA 1.532 57.729 56.400 -0.339 0.000 0.801 274 E CB -0.117 29.265 29.700 -0.531 0.000 0.743 274 E HN 0.750 nan 8.360 nan 0.000 0.453 275 S N 0.151 115.781 115.700 -0.117 0.000 2.368 275 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 275 S C 2.079 176.667 174.600 -0.020 0.000 1.029 275 S CA 0.849 59.014 58.200 -0.058 0.000 0.988 275 S CB -0.557 62.605 63.200 -0.063 0.000 0.838 275 S HN 0.258 nan 8.310 nan 0.000 0.462 276 L N -0.250 120.971 121.223 -0.004 0.000 1.994 276 L HA 0.006 4.345 4.340 -0.000 0.000 0.208 276 L C 2.541 179.438 176.870 0.046 0.000 1.071 276 L CA 1.846 56.700 54.840 0.023 0.000 0.745 276 L CB -0.633 41.452 42.059 0.043 0.000 0.892 276 L HN 0.286 nan 8.230 nan 0.000 0.431 277 F N 0.666 120.578 119.950 -0.063 0.000 2.134 277 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 277 F C 2.571 178.329 175.800 -0.069 0.000 1.097 277 F CA 1.725 59.687 58.000 -0.063 0.000 1.264 277 F CB -0.100 38.863 39.000 -0.062 0.000 1.001 277 F HN -0.136 nan 8.300 nan 0.000 0.479 278 K N -0.074 120.348 120.400 0.038 0.000 2.097 278 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 278 K C 1.358 177.896 176.600 -0.104 0.000 1.050 278 K CA 1.478 57.741 56.287 -0.040 0.000 0.938 278 K CB -0.135 32.372 32.500 0.012 0.000 0.718 278 K HN 0.199 nan 8.250 nan 0.000 0.442 279 N N 1.007 119.659 118.700 -0.081 0.000 2.521 279 N HA -0.034 4.705 4.740 -0.000 0.000 0.188 279 N C -0.545 174.899 175.510 -0.111 0.000 1.146 279 N CA 0.544 53.548 53.050 -0.078 0.000 0.893 279 N CB 0.280 38.740 38.487 -0.045 0.000 0.975 279 N HN 0.128 nan 8.380 nan 0.000 0.451 280 K N -0.635 119.649 120.400 -0.192 0.000 3.160 280 K HA -0.232 4.088 4.320 -0.000 0.000 0.280 280 K C 0.199 176.726 176.600 -0.122 0.000 1.154 280 K CA 0.757 56.905 56.287 -0.231 0.000 0.822 280 K CB -1.356 31.025 32.500 -0.199 0.000 1.239 280 K HN 0.421 nan 8.250 nan 0.000 0.489 281 E N 0.134 120.291 120.200 -0.073 0.000 2.230 281 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 281 E C 0.334 176.947 176.600 0.022 0.000 0.987 281 E CA 0.422 56.815 56.400 -0.012 0.000 0.841 281 E CB 0.193 29.895 29.700 0.004 0.000 0.783 281 E HN 0.158 nan 8.360 nan 0.000 0.481 282 L N 1.378 122.615 121.223 0.024 0.000 2.305 282 L HA 0.223 4.563 4.340 -0.000 0.000 0.284 282 L C -0.700 176.221 176.870 0.085 0.000 1.013 282 L CA -0.614 54.290 54.840 0.107 0.000 0.819 282 L CB 1.169 43.344 42.059 0.194 0.000 1.227 282 L HN -0.032 nan 8.230 nan 0.000 0.417 283 H N 6.281 125.350 119.070 -0.002 0.000 2.525 283 H HA 0.308 4.863 4.556 -0.000 0.000 0.339 283 H C -1.996 173.388 175.328 0.092 0.000 1.109 283 H CA -1.646 54.370 56.048 -0.053 0.000 1.352 283 H CB 1.945 31.617 29.762 -0.150 0.000 1.461 283 H HN 0.484 nan 8.280 nan 0.000 0.533 284 P HA -0.243 nan 4.420 nan 0.000 0.218 284 P C 1.892 179.326 177.300 0.223 0.000 1.154 284 P CA 1.686 64.937 63.100 0.251 0.000 0.872 284 P CB 0.055 31.805 31.700 0.083 0.000 0.790 285 M N -0.752 119.027 119.600 0.299 0.000 2.080 285 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 285 M C 1.246 177.585 176.300 0.065 0.000 1.068 285 M CA 1.992 57.354 55.300 0.103 0.000 1.109 285 M CB -0.399 32.179 32.600 -0.036 0.000 1.342 285 M HN -0.154 nan 8.290 nan 0.000 0.405 286 D N 0.332 120.774 120.400 0.068 0.000 2.183 286 D HA -0.142 4.498 4.640 -0.000 0.000 0.203 286 D C 2.044 178.396 176.300 0.085 0.000 0.969 286 D CA 0.917 54.958 54.000 0.069 0.000 0.842 286 D CB -0.359 40.484 40.800 0.072 0.000 0.957 286 D HN 0.398 nan 8.370 nan 0.000 0.484 287 L N 1.222 122.512 121.223 0.112 0.000 2.005 287 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 287 L C 2.088 178.985 176.870 0.044 0.000 1.072 287 L CA 1.538 56.424 54.840 0.078 0.000 0.744 287 L CB -0.178 41.923 42.059 0.071 0.000 0.895 287 L HN -0.071 nan 8.230 nan 0.000 0.433 288 K N -0.186 120.243 120.400 0.049 0.000 2.032 288 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 288 K C 1.814 178.436 176.600 0.036 0.000 1.048 288 K CA 1.699 58.008 56.287 0.036 0.000 0.927 288 K CB -0.176 32.349 32.500 0.042 0.000 0.712 288 K HN 0.378 nan 8.250 nan 0.000 0.441 289 N N 0.853 119.578 118.700 0.042 0.000 2.069 289 N HA -0.172 4.567 4.740 -0.000 0.000 0.191 289 N C 1.725 177.256 175.510 0.035 0.000 1.031 289 N CA 1.607 54.680 53.050 0.038 0.000 0.852 289 N CB -0.438 38.076 38.487 0.044 0.000 1.018 289 N HN 0.215 nan 8.380 nan 0.000 0.423 290 A N 0.607 123.451 122.820 0.039 0.000 1.873 290 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 290 A C 2.559 180.158 177.584 0.024 0.000 1.186 290 A CA 1.328 53.384 52.037 0.032 0.000 0.616 290 A CB -0.824 18.199 19.000 0.038 0.000 0.823 290 A HN 0.105 nan 8.150 nan 0.000 0.442 291 V N -0.065 119.867 119.914 0.029 0.000 2.295 291 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 291 V C 3.077 179.188 176.094 0.028 0.000 1.049 291 V CA 1.983 64.301 62.300 0.031 0.000 1.024 291 V CB -1.246 30.598 31.823 0.035 0.000 0.648 291 V HN 0.619 nan 8.190 nan 0.000 0.447 292 A N -0.387 122.448 122.820 0.025 0.000 1.883 292 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 292 A C 2.186 179.781 177.584 0.018 0.000 1.186 292 A CA 1.789 53.838 52.037 0.020 0.000 0.624 292 A CB -0.429 18.583 19.000 0.020 0.000 0.822 292 A HN 0.524 nan 8.150 nan 0.000 0.444 293 E N -0.016 120.195 120.200 0.019 0.000 2.107 293 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 293 E C 1.985 178.594 176.600 0.015 0.000 0.982 293 E CA 0.987 57.397 56.400 0.016 0.000 0.809 293 E CB -0.324 29.387 29.700 0.018 0.000 0.756 293 E HN 0.606 nan 8.360 nan 0.000 0.459 294 E N 0.975 121.183 120.200 0.014 0.000 2.072 294 E HA -0.083 4.266 4.350 -0.000 0.000 0.191 294 E C 2.301 178.918 176.600 0.027 0.000 0.985 294 E CA 0.212 56.619 56.400 0.012 0.000 0.801 294 E CB -0.388 29.309 29.700 -0.005 0.000 0.750 294 E HN 0.216 nan 8.360 nan 0.000 0.452 295 L N 0.730 121.971 121.223 0.029 0.000 2.042 295 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 295 L C 2.432 179.311 176.870 0.014 0.000 1.076 295 L CA 1.143 55.998 54.840 0.025 0.000 0.749 295 L CB -0.327 41.734 42.059 0.004 0.000 0.893 295 L HN 0.127 nan 8.230 nan 0.000 0.432 296 I N -0.338 120.238 120.570 0.010 0.000 2.208 296 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 296 I C 2.605 178.728 176.117 0.010 0.000 1.097 296 I CA 1.196 62.499 61.300 0.006 0.000 1.363 296 I CB -0.339 37.666 38.000 0.007 0.000 1.051 296 I HN 0.198 nan 8.210 nan 0.000 0.413 297 K N 0.449 120.859 120.400 0.017 0.000 2.097 297 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 297 K C 2.045 178.665 176.600 0.034 0.000 1.050 297 K CA 1.237 57.537 56.287 0.021 0.000 0.938 297 K CB -0.219 32.293 32.500 0.021 0.000 0.718 297 K HN 0.223 nan 8.250 nan 0.000 0.442 298 I N 1.180 121.781 120.570 0.051 0.000 2.226 298 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 298 I C 2.183 178.339 176.117 0.066 0.000 1.100 298 I CA 1.237 62.593 61.300 0.093 0.000 1.374 298 I CB -0.873 37.221 38.000 0.157 0.000 1.057 298 I HN 0.079 nan 8.210 nan 0.000 0.413 299 L N -0.259 120.972 121.223 0.014 0.000 2.341 299 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 299 L C 2.325 179.169 176.870 -0.044 0.000 1.115 299 L CA 0.375 55.182 54.840 -0.054 0.000 0.820 299 L CB -0.461 41.556 42.059 -0.070 0.000 0.944 299 L HN 0.269 nan 8.230 nan 0.000 0.452 300 E N 1.491 121.682 120.200 -0.015 0.000 2.068 300 E HA -0.260 4.090 4.350 -0.000 0.000 0.207 300 E C -0.633 175.959 176.600 -0.014 0.000 1.032 300 E CA 2.342 58.736 56.400 -0.010 0.000 0.839 300 E CB -0.723 28.979 29.700 0.002 0.000 0.758 300 E HN 0.280 nan 8.360 nan 0.000 0.457 301 P HA -0.153 nan 4.420 nan 0.000 0.218 301 P C 1.426 178.712 177.300 -0.024 0.000 1.148 301 P CA 1.410 64.506 63.100 -0.006 0.000 0.822 301 P CB -0.131 31.575 31.700 0.010 0.000 0.784 302 I N -0.373 120.166 120.570 -0.052 0.000 2.193 302 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 302 I C 3.020 179.096 176.117 -0.068 0.000 1.084 302 I CA 1.116 62.365 61.300 -0.084 0.000 1.365 302 I CB -0.528 37.370 38.000 -0.169 0.000 1.064 302 I HN -0.169 nan 8.210 nan 0.000 0.410 303 R N 1.548 122.013 120.500 -0.058 0.000 2.083 303 R HA -0.256 4.084 4.340 -0.000 0.000 0.237 303 R C 2.353 178.640 176.300 -0.021 0.000 1.137 303 R CA 1.945 58.025 56.100 -0.034 0.000 0.951 303 R CB -0.195 30.089 30.300 -0.025 0.000 0.851 303 R HN 0.205 nan 8.270 nan 0.000 0.434 304 K N 0.103 120.492 120.400 -0.019 0.000 2.009 304 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 304 K C 2.205 178.798 176.600 -0.012 0.000 1.049 304 K CA 1.899 58.179 56.287 -0.011 0.000 0.929 304 K CB -0.029 32.467 32.500 -0.008 0.000 0.714 304 K HN 0.102 nan 8.250 nan 0.000 0.440 305 R N 0.479 120.969 120.500 -0.016 0.000 2.096 305 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 305 R C 2.223 178.514 176.300 -0.016 0.000 1.127 305 R CA 1.316 57.407 56.100 -0.016 0.000 0.968 305 R CB -0.268 30.020 30.300 -0.021 0.000 0.861 305 R HN 0.230 nan 8.270 nan 0.000 0.440 306 L N 1.386 122.598 121.223 -0.018 0.000 2.456 306 L HA -0.035 4.305 4.340 -0.000 0.000 0.224 306 L C 0.734 177.608 176.870 0.007 0.000 1.148 306 L CA -0.228 54.612 54.840 0.000 0.000 0.825 306 L CB -0.785 41.282 42.059 0.014 0.000 0.937 306 L HN 0.189 nan 8.230 nan 0.000 0.450 307 L N 0.000 121.222 121.223 -0.002 0.000 2.949 307 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 307 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 307 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502