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 1nns_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGGGDSA TKSNYTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.851 176.870 -0.031 0.000 1.165 1 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 1 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 2 P HA 0.187 nan 4.420 nan 0.000 0.272 2 P C -1.214 176.048 177.300 -0.063 0.000 1.223 2 P CA -0.238 62.832 63.100 -0.051 0.000 0.784 2 P CB 0.296 31.962 31.700 -0.056 0.000 0.923 3 N N 1.312 119.965 118.700 -0.078 0.000 2.414 3 N HA 0.321 5.058 4.740 -0.005 0.000 0.256 3 N C -0.662 174.765 175.510 -0.138 0.000 1.029 3 N CA -0.538 52.455 53.050 -0.095 0.000 0.948 3 N CB 0.577 39.006 38.487 -0.096 0.000 1.102 3 N HN 0.233 nan 8.380 nan 0.000 0.496 4 I N 2.048 122.539 120.570 -0.131 0.000 2.436 4 I HA 0.220 4.388 4.170 -0.005 0.000 0.289 4 I C 0.214 176.235 176.117 -0.159 0.000 1.010 4 I CA -0.395 60.808 61.300 -0.162 0.000 1.098 4 I CB 1.580 39.514 38.000 -0.110 0.000 1.266 4 I HN 0.383 nan 8.210 nan 0.000 0.434 5 T N 7.142 121.550 114.554 -0.244 0.000 2.767 5 T HA 0.564 4.912 4.350 -0.005 0.000 0.288 5 T C 0.343 175.037 174.700 -0.009 0.000 0.963 5 T CA -0.239 61.776 62.100 -0.142 0.000 1.019 5 T CB 0.862 69.595 68.868 -0.224 0.000 0.923 5 T HN 0.247 nan 8.240 nan 0.000 0.468 6 I N 4.414 125.000 120.570 0.026 0.000 2.315 6 I HA 0.263 4.430 4.170 -0.005 0.000 0.291 6 I C -0.772 175.400 176.117 0.092 0.000 1.006 6 I CA -0.864 60.473 61.300 0.062 0.000 1.265 6 I CB 1.043 39.065 38.000 0.036 0.000 1.387 6 I HN 0.181 nan 8.210 nan 0.000 0.475 7 L N 6.489 127.786 121.223 0.124 0.000 2.280 7 L HA 0.543 4.880 4.340 -0.005 0.000 0.287 7 L C 0.314 177.238 176.870 0.090 0.000 1.023 7 L CA -0.553 54.355 54.840 0.114 0.000 0.819 7 L CB 1.059 43.198 42.059 0.133 0.000 1.212 7 L HN 0.615 nan 8.230 nan 0.000 0.420 8 A N 2.100 124.962 122.820 0.071 0.000 2.292 8 A HA 0.626 4.943 4.320 -0.005 0.000 0.319 8 A C 0.782 178.396 177.584 0.050 0.000 1.206 8 A CA 0.094 52.168 52.037 0.060 0.000 0.835 8 A CB 0.577 19.605 19.000 0.047 0.000 1.164 8 A HN 0.815 nan 8.150 nan 0.000 0.505 9 T N -0.859 113.721 114.554 0.043 0.000 3.040 9 T HA 0.532 4.879 4.350 -0.005 0.000 0.266 9 T C 1.005 175.685 174.700 -0.034 0.000 1.005 9 T CA 1.072 63.174 62.100 0.003 0.000 0.906 9 T CB -0.117 68.745 68.868 -0.010 0.000 1.082 9 T HN 2.427 nan 8.240 nan 0.000 0.531 10 G N 0.512 109.306 108.800 -0.009 0.000 2.456 10 G HA2 0.412 4.370 3.960 -0.005 0.000 0.204 10 G HA3 0.412 4.370 3.960 -0.005 0.000 0.204 10 G C 0.279 175.185 174.900 0.011 0.000 1.193 10 G CA 0.025 45.122 45.100 -0.005 0.000 1.220 10 G HN 1.910 nan 8.290 nan 0.000 0.565 11 G N -2.721 106.088 108.800 0.015 0.000 2.756 11 G HA2 0.253 4.211 3.960 -0.005 0.000 0.678 11 G HA3 0.253 4.211 3.960 -0.005 0.000 0.678 11 G C 0.776 175.731 174.900 0.092 0.000 1.349 11 G CA 0.692 45.827 45.100 0.058 0.000 0.847 11 G HN 1.870 nan 8.290 nan 0.000 0.548 12 T N 0.342 114.968 114.554 0.120 0.000 2.929 12 T HA -0.076 4.271 4.350 -0.005 0.000 0.271 12 T C 2.415 177.114 174.700 -0.003 0.000 1.085 12 T CA 1.518 63.656 62.100 0.063 0.000 1.125 12 T CB -0.150 68.728 68.868 0.016 0.000 0.874 12 T HN 0.598 nan 8.240 nan 0.000 0.494 13 I N 0.622 121.213 120.570 0.035 0.000 2.614 13 I HA -0.044 4.123 4.170 -0.005 0.000 0.258 13 I C 1.713 177.846 176.117 0.026 0.000 1.189 13 I CA 0.751 62.069 61.300 0.030 0.000 1.462 13 I CB -0.071 37.960 38.000 0.051 0.000 1.092 13 I HN 0.160 nan 8.210 nan 0.000 0.442 14 A N 0.273 123.114 122.820 0.035 0.000 2.630 14 A HA 0.571 4.888 4.320 -0.005 0.000 0.290 14 A C 0.612 178.222 177.584 0.044 0.000 1.267 14 A CA 0.017 52.075 52.037 0.035 0.000 0.950 14 A CB -0.573 18.449 19.000 0.037 0.000 1.144 14 A HN 0.380 nan 8.150 nan 0.000 0.527 15 G N -1.210 107.612 108.800 0.037 0.000 2.471 15 G HA2 0.595 4.552 3.960 -0.005 0.000 0.332 15 G HA3 0.595 4.552 3.960 -0.005 0.000 0.332 15 G C -0.168 174.759 174.900 0.046 0.000 1.176 15 G CA -0.298 44.852 45.100 0.083 0.000 0.949 15 G HN 0.842 nan 8.290 nan 0.000 0.488 16 G N -1.389 107.476 108.800 0.108 0.000 2.746 16 G HA2 0.705 4.662 3.960 -0.005 0.000 0.297 16 G HA3 0.705 4.662 3.960 -0.005 0.000 0.297 16 G C -0.428 174.547 174.900 0.126 0.000 1.426 16 G CA 0.167 45.311 45.100 0.073 0.000 0.989 16 G HN 1.022 nan 8.290 nan 0.000 0.520 17 G N -0.475 108.383 108.800 0.097 0.000 2.788 17 G HA2 0.501 4.458 3.960 -0.005 0.000 0.293 17 G HA3 0.501 4.458 3.960 -0.005 0.000 0.293 17 G C -0.407 174.527 174.900 0.057 0.000 1.305 17 G CA -0.413 44.749 45.100 0.104 0.000 1.005 17 G HN 0.363 nan 8.290 nan 0.000 0.496 18 D N -0.916 119.513 120.400 0.048 0.000 2.349 18 D HA 0.225 4.862 4.640 -0.005 0.000 0.215 18 D C 0.664 176.979 176.300 0.025 0.000 1.016 18 D CA 0.811 54.830 54.000 0.031 0.000 0.870 18 D CB 0.618 41.433 40.800 0.025 0.000 0.917 18 D HN 0.217 nan 8.370 nan 0.000 0.524 19 S N -1.282 114.435 115.700 0.029 0.000 2.536 19 S HA 0.592 5.059 4.470 -0.005 0.000 0.271 19 S C 0.544 175.156 174.600 0.020 0.000 1.134 19 S CA -0.419 57.794 58.200 0.022 0.000 0.897 19 S CB 1.526 64.739 63.200 0.022 0.000 1.094 19 S HN -0.033 nan 8.310 nan 0.000 0.473 20 A N 2.310 125.138 122.820 0.012 0.000 2.067 20 A HA 0.047 4.364 4.320 -0.005 0.000 0.219 20 A C 1.709 179.298 177.584 0.008 0.000 1.158 20 A CA 2.046 54.087 52.037 0.007 0.000 0.661 20 A CB -0.732 18.270 19.000 0.002 0.000 0.801 20 A HN 1.138 nan 8.150 nan 0.000 0.452 21 T N -4.101 110.461 114.554 0.013 0.000 3.004 21 T HA 0.308 4.655 4.350 -0.005 0.000 0.266 21 T C 0.457 175.169 174.700 0.020 0.000 0.986 21 T CA -0.308 61.800 62.100 0.013 0.000 0.902 21 T CB 0.103 68.977 68.868 0.010 0.000 1.118 21 T HN 0.281 nan 8.240 nan 0.000 0.522 22 K N 1.976 122.392 120.400 0.027 0.000 2.118 22 K HA 0.454 4.771 4.320 -0.005 0.000 0.267 22 K C 1.082 177.715 176.600 0.055 0.000 0.991 22 K CA -0.001 56.307 56.287 0.035 0.000 0.916 22 K CB 1.362 33.882 32.500 0.033 0.000 1.041 22 K HN 0.201 nan 8.250 nan 0.000 0.455 23 S N 0.818 116.557 115.700 0.065 0.000 2.496 23 S HA -0.056 4.411 4.470 -0.005 0.000 0.224 23 S C 0.308 175.014 174.600 0.177 0.000 0.996 23 S CA -0.001 58.263 58.200 0.106 0.000 0.927 23 S CB -0.320 62.931 63.200 0.085 0.000 0.774 23 S HN 0.540 nan 8.310 nan 0.000 0.524 24 N N 2.401 121.169 118.700 0.113 0.000 2.454 24 N HA 0.413 5.150 4.740 -0.005 0.000 0.260 24 N C -0.497 175.122 175.510 0.182 0.000 1.218 24 N CA 0.069 53.169 53.050 0.083 0.000 0.904 24 N CB 0.028 38.533 38.487 0.031 0.000 1.065 24 N HN 0.686 nan 8.380 nan 0.000 0.462 25 Y N -2.319 117.985 120.300 0.006 0.000 2.725 25 Y HA 0.658 5.206 4.550 -0.004 0.000 0.333 25 Y C -1.123 174.781 175.900 0.006 0.000 1.242 25 Y CA -1.269 56.836 58.100 0.008 0.000 1.059 25 Y CB 0.785 39.252 38.460 0.013 0.000 1.306 25 Y HN 0.243 nan 8.280 nan 0.000 0.454 26 T N 2.489 117.126 114.554 0.137 0.000 2.807 26 T HA 0.524 4.871 4.350 -0.005 0.000 0.279 26 T C -0.660 174.171 174.700 0.218 0.000 0.993 26 T CA -0.624 61.508 62.100 0.053 0.000 0.970 26 T CB 1.428 70.316 68.868 0.033 0.000 0.950 26 T HN 0.902 nan 8.240 nan 0.000 0.441 27 V N 2.198 122.210 119.914 0.163 0.000 2.904 27 V HA 0.722 4.839 4.120 -0.005 0.000 0.305 27 V C 0.948 177.094 176.094 0.086 0.000 1.067 27 V CA 0.605 63.015 62.300 0.182 0.000 1.044 27 V CB 0.547 32.480 31.823 0.185 0.000 1.050 27 V HN 1.265 nan 8.190 nan 0.000 0.475 28 G N 4.017 112.860 108.800 0.071 0.000 2.314 28 G HA2 -0.281 3.677 3.960 -0.005 0.000 0.292 28 G HA3 -0.281 3.677 3.960 -0.005 0.000 0.292 28 G C 0.271 175.191 174.900 0.033 0.000 1.059 28 G CA 0.877 46.000 45.100 0.037 0.000 0.982 28 G HN 1.460 nan 8.290 nan 0.000 0.505 29 K N -1.987 118.439 120.400 0.042 0.000 2.391 29 K HA 0.518 4.835 4.320 -0.005 0.000 0.197 29 K C 0.592 177.209 176.600 0.029 0.000 1.087 29 K CA -0.037 56.270 56.287 0.034 0.000 1.012 29 K CB 0.916 33.440 32.500 0.039 0.000 0.925 29 K HN 0.260 nan 8.250 nan 0.000 0.547 30 V N 2.395 122.328 119.914 0.031 0.000 2.439 30 V HA 0.401 4.518 4.120 -0.005 0.000 0.282 30 V C 0.673 176.782 176.094 0.025 0.000 1.039 30 V CA -0.862 61.453 62.300 0.026 0.000 0.913 30 V CB 1.177 33.016 31.823 0.027 0.000 0.983 30 V HN 0.381 nan 8.190 nan 0.000 0.460 31 G N 2.304 111.118 108.800 0.022 0.000 2.594 31 G HA2 0.288 4.245 3.960 -0.005 0.000 0.243 31 G HA3 0.288 4.245 3.960 -0.005 0.000 0.243 31 G C 1.112 176.026 174.900 0.024 0.000 1.229 31 G CA 0.125 45.238 45.100 0.022 0.000 0.843 31 G HN 0.644 nan 8.290 nan 0.000 0.578 32 V N 1.103 121.033 119.914 0.026 0.000 2.324 32 V HA -0.197 3.920 4.120 -0.005 0.000 0.250 32 V C 2.591 178.701 176.094 0.027 0.000 1.060 32 V CA 2.956 65.274 62.300 0.029 0.000 1.042 32 V CB -0.587 31.255 31.823 0.032 0.000 0.650 32 V HN 0.921 nan 8.190 nan 0.000 0.450 33 E N 0.219 120.433 120.200 0.023 0.000 2.070 33 E HA -0.274 4.074 4.350 -0.005 0.000 0.197 33 E C 1.952 178.565 176.600 0.022 0.000 1.004 33 E CA 2.170 58.582 56.400 0.021 0.000 0.805 33 E CB -0.298 29.413 29.700 0.018 0.000 0.744 33 E HN 0.784 nan 8.360 nan 0.000 0.451 34 N N 0.066 118.779 118.700 0.021 0.000 2.244 34 N HA -0.113 4.624 4.740 -0.005 0.000 0.183 34 N C 1.766 177.292 175.510 0.025 0.000 1.016 34 N CA 0.503 53.566 53.050 0.022 0.000 0.866 34 N CB -0.003 38.496 38.487 0.020 0.000 0.980 34 N HN 0.052 nan 8.380 nan 0.000 0.430 35 L N 0.435 121.675 121.223 0.028 0.000 1.989 35 L HA -0.197 4.140 4.340 -0.005 0.000 0.211 35 L C 2.159 179.052 176.870 0.037 0.000 1.071 35 L CA 1.170 56.030 54.840 0.033 0.000 0.749 35 L CB -0.577 41.503 42.059 0.036 0.000 0.890 35 L HN 0.106 nan 8.230 nan 0.000 0.431 36 V N -0.004 119.930 119.914 0.034 0.000 2.261 36 V HA -0.269 3.849 4.120 -0.005 0.000 0.246 36 V C 2.130 178.246 176.094 0.037 0.000 1.047 36 V CA 1.882 64.204 62.300 0.036 0.000 1.015 36 V CB -0.730 31.109 31.823 0.028 0.000 0.642 36 V HN 0.493 nan 8.190 nan 0.000 0.446 37 N N 0.612 119.330 118.700 0.029 0.000 2.348 37 N HA -0.100 4.638 4.740 -0.005 0.000 0.185 37 N C 1.610 177.136 175.510 0.028 0.000 1.019 37 N CA 1.448 54.514 53.050 0.026 0.000 0.880 37 N CB -0.367 38.133 38.487 0.020 0.000 0.965 37 N HN 0.535 nan 8.380 nan 0.000 0.437 38 A N -0.180 122.658 122.820 0.031 0.000 2.208 38 A HA 0.137 4.454 4.320 -0.005 0.000 0.209 38 A C 0.617 178.223 177.584 0.038 0.000 1.161 38 A CA 0.271 52.326 52.037 0.030 0.000 0.782 38 A CB 0.399 19.416 19.000 0.029 0.000 0.816 38 A HN 0.027 nan 8.150 nan 0.000 0.477 39 V N 0.843 120.788 119.914 0.052 0.000 2.313 39 V HA 0.202 4.319 4.120 -0.005 0.000 0.262 39 V C -2.103 174.037 176.094 0.076 0.000 1.011 39 V CA -0.934 61.409 62.300 0.072 0.000 0.858 39 V CB 1.082 32.973 31.823 0.114 0.000 1.104 39 V HN 0.185 nan 8.190 nan 0.000 0.456 40 P HA -0.114 nan 4.420 nan 0.000 0.222 40 P C 1.348 178.689 177.300 0.067 0.000 1.147 40 P CA 0.914 64.043 63.100 0.047 0.000 0.790 40 P CB 0.361 32.077 31.700 0.028 0.000 0.780 41 Q N -0.940 118.911 119.800 0.085 0.000 2.364 41 Q HA -0.101 4.236 4.340 -0.005 0.000 0.209 41 Q C 1.814 177.954 176.000 0.232 0.000 0.977 41 Q CA 0.815 56.699 55.803 0.135 0.000 0.885 41 Q CB -1.010 27.771 28.738 0.072 0.000 0.941 41 Q HN 0.145 nan 8.270 nan 0.000 0.464 42 L N 0.689 122.032 121.223 0.201 0.000 2.127 42 L HA -0.197 4.140 4.340 -0.005 0.000 0.211 42 L C 1.595 178.505 176.870 0.067 0.000 1.089 42 L CA 1.800 56.718 54.840 0.130 0.000 0.757 42 L CB -0.605 41.505 42.059 0.084 0.000 0.899 42 L HN 0.201 nan 8.230 nan 0.000 0.434 43 K N -0.673 119.765 120.400 0.063 0.000 2.362 43 K HA -0.124 4.193 4.320 -0.005 0.000 0.200 43 K C 1.243 177.864 176.600 0.035 0.000 1.046 43 K CA 0.940 57.249 56.287 0.037 0.000 0.952 43 K CB -0.063 32.456 32.500 0.032 0.000 0.753 43 K HN 0.339 nan 8.250 nan 0.000 0.466 44 D N 0.608 121.043 120.400 0.058 0.000 2.347 44 D HA -0.025 4.612 4.640 -0.005 0.000 0.213 44 D C 1.662 177.986 176.300 0.039 0.000 0.985 44 D CA 0.799 54.831 54.000 0.053 0.000 0.879 44 D CB 0.269 41.114 40.800 0.076 0.000 0.919 44 D HN 0.412 nan 8.370 nan 0.000 0.526 45 I N -3.583 117.001 120.570 0.024 0.000 4.323 45 I HA 0.488 4.656 4.170 -0.005 0.000 0.328 45 I C 0.533 176.624 176.117 -0.043 0.000 1.310 45 I CA -0.341 60.946 61.300 -0.021 0.000 1.186 45 I CB 0.679 38.629 38.000 -0.084 0.000 1.130 45 I HN -0.200 nan 8.210 nan 0.000 0.411 46 A N 1.613 124.412 122.820 -0.034 0.000 2.612 46 A HA 0.567 4.885 4.320 -0.005 0.000 0.293 46 A C -1.574 175.992 177.584 -0.030 0.000 1.075 46 A CA -0.570 51.440 52.037 -0.044 0.000 0.680 46 A CB 1.158 20.118 19.000 -0.067 0.000 1.279 46 A HN 0.166 nan 8.150 nan 0.000 0.411 47 N N 1.169 119.847 118.700 -0.037 0.000 2.558 47 N HA 0.418 5.155 4.740 -0.005 0.000 0.233 47 N C -1.127 174.359 175.510 -0.040 0.000 1.038 47 N CA -0.042 52.989 53.050 -0.031 0.000 0.934 47 N CB 0.669 39.135 38.487 -0.034 0.000 1.175 47 N HN 0.377 nan 8.380 nan 0.000 0.512 48 V N 3.776 123.673 119.914 -0.029 0.000 2.432 48 V HA 0.323 4.441 4.120 -0.005 0.000 0.275 48 V C 0.505 176.585 176.094 -0.023 0.000 1.043 48 V CA -0.616 61.666 62.300 -0.029 0.000 0.925 48 V CB 1.017 32.831 31.823 -0.015 0.000 0.985 48 V HN 0.508 nan 8.190 nan 0.000 0.466 49 K N 3.489 123.871 120.400 -0.030 0.000 2.376 49 K HA 0.657 4.974 4.320 -0.005 0.000 0.257 49 K C -0.156 176.442 176.600 -0.003 0.000 0.939 49 K CA -0.406 55.871 56.287 -0.017 0.000 0.809 49 K CB 1.920 34.404 32.500 -0.027 0.000 1.121 49 K HN 0.861 nan 8.250 nan 0.000 0.425 50 G N 3.240 112.046 108.800 0.010 0.000 2.379 50 G HA2 0.376 4.333 3.960 -0.005 0.000 0.327 50 G HA3 0.376 4.333 3.960 -0.005 0.000 0.327 50 G C -1.106 173.813 174.900 0.031 0.000 1.145 50 G CA -0.402 44.712 45.100 0.023 0.000 0.905 50 G HN 0.647 nan 8.290 nan 0.000 0.466 51 E N 0.672 120.898 120.200 0.044 0.000 2.246 51 E HA 0.192 4.539 4.350 -0.005 0.000 0.266 51 E C -1.020 175.608 176.600 0.047 0.000 0.880 51 E CA -0.736 55.691 56.400 0.046 0.000 0.762 51 E CB 2.559 32.295 29.700 0.060 0.000 1.180 51 E HN 0.438 nan 8.360 nan 0.000 0.416 52 Q N 2.379 122.201 119.800 0.037 0.000 2.314 52 Q HA 0.156 4.494 4.340 -0.005 0.000 0.257 52 Q C -0.097 175.923 176.000 0.034 0.000 0.975 52 Q CA 0.080 55.903 55.803 0.034 0.000 0.933 52 Q CB 1.265 30.018 28.738 0.026 0.000 1.195 52 Q HN 0.448 nan 8.270 nan 0.000 0.426 53 V N 3.998 123.935 119.914 0.037 0.000 2.436 53 V HA 0.128 4.245 4.120 -0.005 0.000 0.240 53 V C 0.485 176.592 176.094 0.022 0.000 1.040 53 V CA 1.131 63.453 62.300 0.035 0.000 1.052 53 V CB 0.329 32.181 31.823 0.048 0.000 0.707 53 V HN 0.716 nan 8.190 nan 0.000 0.469 54 V N -2.796 117.128 119.914 0.016 0.000 3.181 54 V HA 0.699 4.816 4.120 -0.005 0.000 0.307 54 V C -1.333 174.761 176.094 -0.000 0.000 1.310 54 V CA -0.915 61.387 62.300 0.002 0.000 1.067 54 V CB 2.188 34.005 31.823 -0.010 0.000 1.081 54 V HN 0.184 nan 8.190 nan 0.000 0.453 55 N N 1.164 119.860 118.700 -0.007 0.000 2.675 55 N HA 0.616 5.353 4.740 -0.005 0.000 0.254 55 N C -1.029 174.474 175.510 -0.013 0.000 1.224 55 N CA -0.245 52.802 53.050 -0.005 0.000 0.777 55 N CB 0.815 39.305 38.487 0.005 0.000 1.256 55 N HN 1.027 nan 8.380 nan 0.000 0.531 56 I N -1.890 118.663 120.570 -0.028 0.000 3.174 56 I HA 0.826 4.993 4.170 -0.005 0.000 0.313 56 I C 0.493 176.588 176.117 -0.036 0.000 1.155 56 I CA -1.363 59.917 61.300 -0.034 0.000 0.977 56 I CB 1.827 39.797 38.000 -0.049 0.000 1.248 56 I HN 0.182 nan 8.210 nan 0.000 0.453 57 G N 0.833 109.618 108.800 -0.025 0.000 2.403 57 G HA2 0.321 4.278 3.960 -0.005 0.000 0.259 57 G HA3 0.321 4.278 3.960 -0.005 0.000 0.259 57 G C 0.786 175.664 174.900 -0.037 0.000 1.244 57 G CA 0.059 45.153 45.100 -0.010 0.000 0.849 57 G HN 0.921 nan 8.290 nan 0.000 0.532 58 S N 1.229 116.909 115.700 -0.033 0.000 2.555 58 S HA -0.143 4.324 4.470 -0.005 0.000 0.230 58 S C 1.926 176.540 174.600 0.023 0.000 0.978 58 S CA 1.029 59.203 58.200 -0.043 0.000 0.934 58 S CB -0.078 63.101 63.200 -0.035 0.000 0.766 58 S HN 0.748 nan 8.310 nan 0.000 0.533 59 Q N 1.002 120.814 119.800 0.021 0.000 2.364 59 Q HA -0.126 4.212 4.340 -0.005 0.000 0.209 59 Q C 0.064 176.053 176.000 -0.019 0.000 0.977 59 Q CA 1.424 57.235 55.803 0.013 0.000 0.885 59 Q CB -0.566 28.173 28.738 0.002 0.000 0.941 59 Q HN 0.493 nan 8.270 nan 0.000 0.464 60 D N 0.210 120.587 120.400 -0.038 0.000 2.402 60 D HA 0.145 4.782 4.640 -0.005 0.000 0.216 60 D C 0.046 176.289 176.300 -0.096 0.000 1.128 60 D CA -0.290 53.673 54.000 -0.063 0.000 0.833 60 D CB 0.033 40.799 40.800 -0.057 0.000 0.971 60 D HN 0.169 nan 8.370 nan 0.000 0.503 61 M N 2.140 121.686 119.600 -0.091 0.000 2.246 61 M HA 0.055 4.532 4.480 -0.005 0.000 0.327 61 M C -0.037 176.082 176.300 -0.302 0.000 1.090 61 M CA 0.171 55.387 55.300 -0.141 0.000 1.087 61 M CB 0.106 32.709 32.600 0.006 0.000 1.587 61 M HN 0.070 nan 8.290 nan 0.000 0.444 62 N N 0.926 119.351 118.700 -0.458 0.000 2.934 62 N HA 0.413 5.151 4.740 -0.005 0.000 0.253 62 N C -0.605 174.438 175.510 -0.779 0.000 1.466 62 N CA -0.754 51.959 53.050 -0.562 0.000 0.858 62 N CB 0.348 38.649 38.487 -0.310 0.000 1.459 62 N HN 0.465 nan 8.380 nan 0.000 0.532 63 D N -0.348 119.672 120.400 -0.632 0.000 2.149 63 D HA -0.113 4.524 4.640 -0.005 0.000 0.198 63 D C 0.788 176.931 176.300 -0.260 0.000 0.990 63 D CA 1.380 55.088 54.000 -0.487 0.000 0.839 63 D CB -0.421 40.221 40.800 -0.263 0.000 0.948 63 D HN 0.615 nan 8.370 nan 0.000 0.460 64 N N -0.297 118.283 118.700 -0.201 0.000 2.120 64 N HA -0.111 4.627 4.740 -0.005 0.000 0.188 64 N C 1.816 177.285 175.510 -0.068 0.000 1.024 64 N CA 0.717 53.705 53.050 -0.103 0.000 0.852 64 N CB 0.150 38.586 38.487 -0.086 0.000 1.003 64 N HN -0.009 nan 8.380 nan 0.000 0.424 65 V N 0.051 119.904 119.914 -0.102 0.000 2.323 65 V HA -0.172 3.945 4.120 -0.005 0.000 0.244 65 V C 1.762 177.922 176.094 0.109 0.000 1.041 65 V CA 1.249 63.544 62.300 -0.009 0.000 1.025 65 V CB -0.618 31.194 31.823 -0.019 0.000 0.656 65 V HN 0.436 nan 8.190 nan 0.000 0.451 66 W N 0.228 121.402 121.300 -0.210 0.000 2.318 66 W HA -0.162 4.495 4.660 -0.005 0.000 0.313 66 W C 2.327 178.739 176.519 -0.179 0.000 1.221 66 W CA 1.055 58.175 57.345 -0.375 0.000 1.266 66 W CB -1.323 27.535 29.460 -1.004 0.000 1.150 66 W HN 0.205 nan 8.180 nan 0.000 0.496 67 L N -0.805 120.475 121.223 0.095 0.000 2.056 67 L HA -0.219 4.118 4.340 -0.005 0.000 0.207 67 L C 2.394 179.335 176.870 0.118 0.000 1.078 67 L CA 1.759 56.687 54.840 0.147 0.000 0.749 67 L CB -1.296 40.813 42.059 0.084 0.000 0.901 67 L HN -0.092 nan 8.230 nan 0.000 0.433 68 T N 0.250 114.850 114.554 0.078 0.000 2.684 68 T HA -0.192 4.155 4.350 -0.005 0.000 0.267 68 T C 1.956 176.693 174.700 0.061 0.000 1.036 68 T CA 1.305 63.440 62.100 0.057 0.000 1.148 68 T CB -0.243 68.650 68.868 0.042 0.000 0.863 68 T HN 0.175 nan 8.240 nan 0.000 0.436 69 L N 0.543 121.817 121.223 0.085 0.000 2.017 69 L HA -0.106 4.232 4.340 -0.005 0.000 0.208 69 L C 3.065 179.945 176.870 0.016 0.000 1.073 69 L CA 1.307 56.180 54.840 0.055 0.000 0.745 69 L CB -0.711 41.400 42.059 0.087 0.000 0.894 69 L HN 0.254 nan 8.230 nan 0.000 0.432 70 A N 0.968 123.842 122.820 0.090 0.000 1.883 70 A HA -0.241 4.076 4.320 -0.005 0.000 0.217 70 A C 2.262 179.838 177.584 -0.014 0.000 1.186 70 A CA 2.095 54.154 52.037 0.035 0.000 0.624 70 A CB -0.432 18.644 19.000 0.126 0.000 0.822 70 A HN 0.488 nan 8.150 nan 0.000 0.444 71 K N -0.235 120.179 120.400 0.024 0.000 2.097 71 K HA -0.146 4.171 4.320 -0.005 0.000 0.205 71 K C 1.981 178.575 176.600 -0.011 0.000 1.050 71 K CA 1.479 57.770 56.287 0.007 0.000 0.938 71 K CB -0.213 32.302 32.500 0.025 0.000 0.718 71 K HN 0.334 nan 8.250 nan 0.000 0.442 72 K N 1.956 122.349 120.400 -0.012 0.000 2.032 72 K HA -0.086 4.231 4.320 -0.005 0.000 0.209 72 K C 1.937 178.500 176.600 -0.061 0.000 1.048 72 K CA 1.248 57.530 56.287 -0.008 0.000 0.927 72 K CB -0.279 32.224 32.500 0.006 0.000 0.712 72 K HN 0.138 nan 8.250 nan 0.000 0.441 73 I N 1.099 121.541 120.570 -0.213 0.000 2.179 73 I HA -0.311 3.857 4.170 -0.005 0.000 0.242 73 I C 1.795 177.778 176.117 -0.223 0.000 1.088 73 I CA 1.266 62.265 61.300 -0.502 0.000 1.357 73 I CB -0.400 37.201 38.000 -0.664 0.000 1.051 73 I HN 0.265 nan 8.210 nan 0.000 0.409 74 N N 0.107 118.733 118.700 -0.124 0.000 2.223 74 N HA -0.127 4.610 4.740 -0.005 0.000 0.185 74 N C 1.842 177.353 175.510 0.003 0.000 1.016 74 N CA 1.604 54.624 53.050 -0.051 0.000 0.863 74 N CB -0.512 37.949 38.487 -0.044 0.000 0.983 74 N HN 0.322 nan 8.380 nan 0.000 0.429 75 T N 0.844 115.406 114.554 0.013 0.000 2.812 75 T HA -0.052 4.295 4.350 -0.005 0.000 0.264 75 T C 0.715 175.459 174.700 0.074 0.000 1.042 75 T CA 1.053 63.175 62.100 0.038 0.000 1.140 75 T CB -0.086 68.802 68.868 0.033 0.000 0.870 75 T HN 0.154 nan 8.240 nan 0.000 0.445 76 D N 0.053 120.531 120.400 0.129 0.000 2.339 76 D HA 0.136 4.773 4.640 -0.005 0.000 0.217 76 D C 1.782 178.246 176.300 0.273 0.000 1.050 76 D CA -0.100 54.019 54.000 0.199 0.000 0.856 76 D CB -0.564 40.400 40.800 0.273 0.000 0.922 76 D HN 0.289 nan 8.370 nan 0.000 0.518 77 c N 1.977 120.728 118.600 0.252 0.000 2.385 77 c HA -0.204 4.363 4.570 -0.005 0.000 0.275 77 c C 2.028 176.203 174.090 0.140 0.000 1.207 77 c CA 1.773 58.264 56.329 0.269 0.000 1.760 77 c CB -0.592 42.005 42.510 0.146 0.000 2.051 77 c HN 0.416 nan 8.230 nan 0.000 0.467 78 D N -0.301 120.148 120.400 0.081 0.000 2.355 78 D HA -0.062 4.575 4.640 -0.005 0.000 0.218 78 D C 1.593 177.900 176.300 0.011 0.000 1.004 78 D CA 0.710 54.732 54.000 0.036 0.000 0.880 78 D CB -0.689 40.128 40.800 0.028 0.000 0.911 78 D HN 0.574 nan 8.370 nan 0.000 0.528 79 K N -0.678 119.728 120.400 0.011 0.000 2.404 79 K HA 0.126 4.443 4.320 -0.005 0.000 0.194 79 K C 0.448 177.004 176.600 -0.074 0.000 1.023 79 K CA 0.134 56.410 56.287 -0.019 0.000 1.094 79 K CB 0.751 33.251 32.500 0.001 0.000 0.841 79 K HN 0.019 nan 8.250 nan 0.000 0.523 80 T N -0.530 113.949 114.554 -0.124 0.000 2.816 80 T HA 0.131 4.478 4.350 -0.005 0.000 0.299 80 T C -0.848 173.734 174.700 -0.197 0.000 1.230 80 T CA -0.701 61.268 62.100 -0.219 0.000 1.007 80 T CB 1.685 70.289 68.868 -0.439 0.000 1.289 80 T HN -0.127 nan 8.240 nan 0.000 0.508 81 D N 0.519 120.805 120.400 -0.190 0.000 2.354 81 D HA 0.318 4.955 4.640 -0.005 0.000 0.209 81 D C 0.808 177.026 176.300 -0.137 0.000 1.015 81 D CA 0.624 54.547 54.000 -0.128 0.000 0.867 81 D CB 0.651 41.396 40.800 -0.092 0.000 0.933 81 D HN 0.773 nan 8.370 nan 0.000 0.520 82 G N -0.325 108.319 108.800 -0.259 0.000 2.387 82 G HA2 0.423 4.380 3.960 -0.005 0.000 0.294 82 G HA3 0.423 4.380 3.960 -0.005 0.000 0.294 82 G C -1.876 172.806 174.900 -0.364 0.000 1.509 82 G CA -0.897 44.093 45.100 -0.183 0.000 0.806 82 G HN -0.058 nan 8.290 nan 0.000 0.546 83 F N -0.397 119.537 119.950 -0.028 0.000 2.532 83 F HA 0.710 5.242 4.527 0.008 0.000 0.321 83 F C 0.143 175.925 175.800 -0.030 0.000 1.089 83 F CA -0.903 57.083 58.000 -0.023 0.000 0.926 83 F CB 2.819 41.808 39.000 -0.019 0.000 1.168 83 F HN 0.304 nan 8.300 nan 0.000 0.459 84 V N 4.334 124.342 119.914 0.158 0.000 2.487 84 V HA 0.469 4.586 4.120 -0.005 0.000 0.298 84 V C -0.364 175.790 176.094 0.100 0.000 1.028 84 V CA -0.736 61.614 62.300 0.084 0.000 0.860 84 V CB 1.985 33.825 31.823 0.028 0.000 0.991 84 V HN 0.525 nan 8.190 nan 0.000 0.427 85 I N 4.331 124.943 120.570 0.070 0.000 2.362 85 I HA 0.389 4.556 4.170 -0.005 0.000 0.289 85 I C 0.490 176.654 176.117 0.078 0.000 0.994 85 I CA -0.338 61.010 61.300 0.079 0.000 1.158 85 I CB 2.089 40.126 38.000 0.063 0.000 1.315 85 I HN 0.694 nan 8.210 nan 0.000 0.451 86 T N 1.803 116.412 114.554 0.092 0.000 2.856 86 T HA 0.526 4.874 4.350 -0.005 0.000 0.292 86 T C -0.620 174.178 174.700 0.162 0.000 0.980 86 T CA -0.472 61.688 62.100 0.099 0.000 1.091 86 T CB 1.214 70.124 68.868 0.070 0.000 0.936 86 T HN 0.721 nan 8.240 nan 0.000 0.503 87 H N 0.074 119.163 119.070 0.033 0.000 3.064 87 H HA 0.516 5.069 4.556 -0.006 0.000 0.352 87 H C 0.288 175.656 175.328 0.067 0.000 1.260 87 H CA -0.518 55.560 56.048 0.050 0.000 1.160 87 H CB 1.247 31.033 29.762 0.040 0.000 1.879 87 H HN 1.092 nan 8.280 nan 0.000 0.544 88 G N 0.475 109.314 108.800 0.065 0.000 2.554 88 G HA2 0.162 4.119 3.960 -0.005 0.000 0.238 88 G HA3 0.162 4.119 3.960 -0.005 0.000 0.238 88 G C 1.093 176.205 174.900 0.352 0.000 1.259 88 G CA 0.214 45.414 45.100 0.165 0.000 0.843 88 G HN 0.790 nan 8.290 nan 0.000 0.582 89 T N -1.319 113.419 114.554 0.308 0.000 3.023 89 T HA -0.046 4.301 4.350 -0.005 0.000 0.266 89 T C 1.423 176.371 174.700 0.412 0.000 1.093 89 T CA 1.306 63.671 62.100 0.440 0.000 1.129 89 T CB 0.017 69.166 68.868 0.469 0.000 0.899 89 T HN 0.334 nan 8.240 nan 0.000 0.491 90 D N 2.564 123.127 120.400 0.271 0.000 2.117 90 D HA -0.052 4.585 4.640 -0.005 0.000 0.197 90 D C 2.076 178.514 176.300 0.230 0.000 0.987 90 D CA 2.022 56.140 54.000 0.197 0.000 0.829 90 D CB -0.378 40.503 40.800 0.135 0.000 0.961 90 D HN 0.710 nan 8.370 nan 0.000 0.460 91 T N -2.699 112.031 114.554 0.293 0.000 3.182 91 T HA 0.239 4.586 4.350 -0.005 0.000 0.277 91 T C 1.519 176.426 174.700 0.345 0.000 1.013 91 T CA -0.268 62.026 62.100 0.323 0.000 0.900 91 T CB -0.031 69.031 68.868 0.324 0.000 1.098 91 T HN -0.069 nan 8.240 nan 0.000 0.543 92 M N 2.218 121.994 119.600 0.294 0.000 2.144 92 M HA -0.186 4.291 4.480 -0.005 0.000 0.260 92 M C 2.416 178.693 176.300 -0.039 0.000 1.067 92 M CA 2.250 57.520 55.300 -0.050 0.000 1.095 92 M CB -0.175 32.384 32.600 -0.068 0.000 1.365 92 M HN 0.577 nan 8.290 nan 0.000 0.406 93 E N -0.512 119.774 120.200 0.143 0.000 2.268 93 E HA -0.217 4.130 4.350 -0.005 0.000 0.195 93 E C 1.262 177.925 176.600 0.106 0.000 0.995 93 E CA 1.372 57.844 56.400 0.120 0.000 0.836 93 E CB -0.306 29.515 29.700 0.202 0.000 0.763 93 E HN 0.683 nan 8.360 nan 0.000 0.491 94 E N 0.864 121.163 120.200 0.165 0.000 2.030 94 E HA -0.057 4.290 4.350 -0.005 0.000 0.189 94 E C 2.155 178.718 176.600 -0.061 0.000 0.974 94 E CA 1.430 57.953 56.400 0.204 0.000 0.807 94 E CB -0.137 29.846 29.700 0.473 0.000 0.771 94 E HN 0.177 nan 8.360 nan 0.000 0.451 95 T N 1.569 116.101 114.554 -0.037 0.000 2.665 95 T HA -0.241 4.106 4.350 -0.005 0.000 0.268 95 T C 2.063 176.563 174.700 -0.333 0.000 1.035 95 T CA 1.500 63.372 62.100 -0.381 0.000 1.151 95 T CB -0.362 68.447 68.868 -0.099 0.000 0.862 95 T HN 0.265 nan 8.240 nan 0.000 0.438 96 A N 0.384 123.076 122.820 -0.214 0.000 1.908 96 A HA -0.123 4.194 4.320 -0.005 0.000 0.218 96 A C 2.141 179.678 177.584 -0.078 0.000 1.181 96 A CA 1.604 53.547 52.037 -0.157 0.000 0.627 96 A CB -0.938 17.981 19.000 -0.135 0.000 0.818 96 A HN 0.563 nan 8.150 nan 0.000 0.445 97 Y N -0.987 119.196 120.300 -0.195 0.000 2.263 97 Y HA -0.094 4.453 4.550 -0.005 0.000 0.292 97 Y C 1.927 177.675 175.900 -0.252 0.000 1.130 97 Y CA 0.899 58.893 58.100 -0.177 0.000 1.179 97 Y CB -0.732 37.658 38.460 -0.117 0.000 0.998 97 Y HN 0.361 nan 8.280 nan 0.000 0.532 98 F N 0.159 119.773 119.950 -0.559 0.000 2.095 98 F HA -0.276 4.248 4.527 -0.006 0.000 0.298 98 F C 1.902 177.395 175.800 -0.512 0.000 1.104 98 F CA 1.965 59.530 58.000 -0.725 0.000 1.232 98 F CB -0.526 37.727 39.000 -1.245 0.000 0.987 98 F HN 0.014 nan 8.300 nan 0.000 0.475 99 L N -0.210 120.812 121.223 -0.336 0.000 2.093 99 L HA -0.186 4.152 4.340 -0.005 0.000 0.208 99 L C 2.094 178.785 176.870 -0.298 0.000 1.085 99 L CA 1.394 56.059 54.840 -0.291 0.000 0.755 99 L CB -0.858 41.100 42.059 -0.167 0.000 0.904 99 L HN 0.099 nan 8.230 nan 0.000 0.435 100 D N 0.387 120.636 120.400 -0.252 0.000 2.228 100 D HA -0.169 4.468 4.640 -0.005 0.000 0.203 100 D C 2.044 178.225 176.300 -0.199 0.000 0.988 100 D CA 1.276 55.175 54.000 -0.168 0.000 0.864 100 D CB 0.103 40.875 40.800 -0.046 0.000 0.928 100 D HN 0.266 nan 8.370 nan 0.000 0.469 101 L N -1.130 119.853 121.223 -0.400 0.000 2.513 101 L HA 0.134 4.471 4.340 -0.005 0.000 0.222 101 L C 1.887 178.577 176.870 -0.301 0.000 1.096 101 L CA 0.971 55.600 54.840 -0.352 0.000 0.857 101 L CB 0.260 41.972 42.059 -0.578 0.000 1.026 101 L HN 0.054 nan 8.230 nan 0.000 0.469 102 T N -5.154 109.142 114.554 -0.429 0.000 2.958 102 T HA 0.209 4.556 4.350 -0.005 0.000 0.256 102 T C 0.601 175.163 174.700 -0.229 0.000 0.983 102 T CA -0.127 61.753 62.100 -0.367 0.000 0.924 102 T CB 0.061 68.555 68.868 -0.625 0.000 1.136 102 T HN -0.135 nan 8.240 nan 0.000 0.506 103 V N 3.174 122.962 119.914 -0.210 0.000 2.572 103 V HA 0.263 4.380 4.120 -0.005 0.000 0.291 103 V C 0.691 176.727 176.094 -0.098 0.000 1.039 103 V CA -0.087 62.123 62.300 -0.150 0.000 1.055 103 V CB 0.968 32.695 31.823 -0.159 0.000 0.969 103 V HN 0.320 nan 8.190 nan 0.000 0.482 104 K N 2.538 122.893 120.400 -0.076 0.000 2.455 104 K HA 0.216 4.534 4.320 -0.005 0.000 0.206 104 K C -0.056 176.529 176.600 -0.024 0.000 1.027 104 K CA -0.005 56.254 56.287 -0.046 0.000 1.113 104 K CB 0.487 32.961 32.500 -0.044 0.000 0.850 104 K HN 0.626 nan 8.250 nan 0.000 0.503 105 c N 3.357 121.942 118.600 -0.025 0.000 2.369 105 c HA 0.198 4.765 4.570 -0.005 0.000 0.358 105 c C 1.345 175.450 174.090 0.024 0.000 1.274 105 c CA -0.593 55.744 56.329 0.014 0.000 1.935 105 c CB 0.187 42.716 42.510 0.032 0.000 2.431 105 c HN 0.556 nan 8.230 nan 0.000 0.545 106 D N 3.010 123.430 120.400 0.033 0.000 2.355 106 D HA -0.011 4.626 4.640 -0.005 0.000 0.218 106 D C 0.389 176.708 176.300 0.032 0.000 1.004 106 D CA 0.494 54.511 54.000 0.029 0.000 0.880 106 D CB -0.098 40.714 40.800 0.019 0.000 0.911 106 D HN 0.587 nan 8.370 nan 0.000 0.528 107 K N 1.058 121.494 120.400 0.060 0.000 2.168 107 K HA 0.304 4.621 4.320 -0.005 0.000 0.258 107 K C -2.447 174.199 176.600 0.077 0.000 1.010 107 K CA -1.656 54.671 56.287 0.067 0.000 0.929 107 K CB 0.147 32.699 32.500 0.088 0.000 0.998 107 K HN -0.033 nan 8.250 nan 0.000 0.479 108 P HA -0.011 nan 4.420 nan 0.000 0.264 108 P C -1.058 176.305 177.300 0.105 0.000 1.193 108 P CA -0.049 63.075 63.100 0.040 0.000 0.763 108 P CB 0.510 32.222 31.700 0.019 0.000 0.810 109 V N 5.135 125.083 119.914 0.056 0.000 2.376 109 V HA 0.279 4.396 4.120 -0.005 0.000 0.287 109 V C -0.042 176.053 176.094 0.001 0.000 1.015 109 V CA -0.535 61.801 62.300 0.060 0.000 0.834 109 V CB 1.975 33.779 31.823 -0.030 0.000 1.001 109 V HN 0.209 nan 8.190 nan 0.000 0.428 110 V N 6.217 126.142 119.914 0.017 0.000 2.448 110 V HA 0.537 4.654 4.120 -0.005 0.000 0.295 110 V C -0.015 176.056 176.094 -0.038 0.000 1.025 110 V CA -0.456 61.829 62.300 -0.025 0.000 0.859 110 V CB 1.831 33.641 31.823 -0.023 0.000 0.988 110 V HN 0.795 nan 8.190 nan 0.000 0.431 111 M N 4.579 124.128 119.600 -0.086 0.000 2.472 111 M HA 0.773 5.251 4.480 -0.005 0.000 0.331 111 M C -0.901 175.329 176.300 -0.117 0.000 1.170 111 M CA -0.818 54.422 55.300 -0.100 0.000 1.009 111 M CB 2.238 34.733 32.600 -0.175 0.000 1.672 111 M HN 0.472 nan 8.290 nan 0.000 0.453 112 V N 0.984 120.855 119.914 -0.073 0.000 3.048 112 V HA 0.968 5.086 4.120 -0.005 0.000 0.303 112 V C -0.927 175.163 176.094 -0.007 0.000 1.214 112 V CA -0.087 62.174 62.300 -0.065 0.000 0.984 112 V CB 2.362 34.162 31.823 -0.038 0.000 1.054 112 V HN 1.000 nan 8.190 nan 0.000 0.430 113 G N 2.787 111.590 108.800 0.006 0.000 2.870 113 G HA2 0.990 4.947 3.960 -0.005 0.000 0.299 113 G HA3 0.990 4.947 3.960 -0.005 0.000 0.299 113 G C -1.166 173.784 174.900 0.083 0.000 1.324 113 G CA -0.210 44.934 45.100 0.073 0.000 0.808 113 G HN 1.690 nan 8.290 nan 0.000 0.535 114 A N -0.816 122.064 122.820 0.100 0.000 2.520 114 A HA 0.620 4.937 4.320 -0.005 0.000 0.298 114 A C 0.429 178.064 177.584 0.085 0.000 1.051 114 A CA -0.515 51.572 52.037 0.083 0.000 0.690 114 A CB 1.680 20.703 19.000 0.040 0.000 1.281 114 A HN 0.478 nan 8.150 nan 0.000 0.402 115 M N 0.392 120.040 119.600 0.080 0.000 2.447 115 M HA 0.109 4.586 4.480 -0.005 0.000 0.264 115 M C 0.656 176.942 176.300 -0.025 0.000 1.095 115 M CA 1.170 56.502 55.300 0.054 0.000 1.125 115 M CB -0.638 32.001 32.600 0.065 0.000 1.389 115 M HN 0.686 nan 8.290 nan 0.000 0.459 116 R N 0.573 121.040 120.500 -0.053 0.000 2.589 116 R HA 0.410 4.747 4.340 -0.005 0.000 0.293 116 R C -2.359 173.823 176.300 -0.196 0.000 0.963 116 R CA -1.803 54.222 56.100 -0.126 0.000 0.905 116 R CB 0.861 31.127 30.300 -0.058 0.000 1.144 116 R HN -0.063 nan 8.270 nan 0.000 0.459 117 P HA -0.048 nan 4.420 nan 0.000 0.270 117 P C 0.408 177.631 177.300 -0.129 0.000 1.223 117 P CA -0.062 62.852 63.100 -0.309 0.000 0.785 117 P CB 0.682 32.150 31.700 -0.387 0.000 0.923 118 S N -0.332 115.324 115.700 -0.073 0.000 2.442 118 S HA -0.141 4.327 4.470 -0.005 0.000 0.236 118 S C 1.386 175.974 174.600 -0.021 0.000 1.007 118 S CA 1.727 59.910 58.200 -0.028 0.000 0.965 118 S CB -1.739 61.458 63.200 -0.005 0.000 0.773 118 S HN 0.627 nan 8.310 nan 0.000 0.504 119 T N -0.915 113.624 114.554 -0.025 0.000 3.129 119 T HA 0.232 4.579 4.350 -0.005 0.000 0.251 119 T C 0.762 175.453 174.700 -0.015 0.000 1.117 119 T CA 0.235 62.328 62.100 -0.011 0.000 1.034 119 T CB -0.201 68.668 68.868 0.002 0.000 0.968 119 T HN 0.325 nan 8.240 nan 0.000 0.526 120 S N 0.964 116.646 115.700 -0.031 0.000 2.592 120 S HA 0.468 4.935 4.470 -0.005 0.000 0.271 120 S C 0.172 174.764 174.600 -0.015 0.000 1.326 120 S CA -0.835 57.349 58.200 -0.026 0.000 1.024 120 S CB 0.304 63.475 63.200 -0.048 0.000 0.921 120 S HN 0.524 nan 8.310 nan 0.000 0.527 121 M N 3.417 123.011 119.600 -0.009 0.000 2.248 121 M HA 0.074 4.552 4.480 -0.005 0.000 0.345 121 M C 0.497 176.792 176.300 -0.008 0.000 1.243 121 M CA 0.779 56.074 55.300 -0.008 0.000 1.090 121 M CB -0.020 32.577 32.600 -0.005 0.000 1.683 121 M HN 0.931 nan 8.290 nan 0.000 0.450 122 S N 1.971 117.665 115.700 -0.009 0.000 3.641 122 S HA -0.169 4.298 4.470 -0.005 0.000 0.346 122 S C 0.053 174.654 174.600 0.003 0.000 1.074 122 S CA 0.433 58.629 58.200 -0.006 0.000 1.026 122 S CB -1.901 61.296 63.200 -0.004 0.000 0.908 122 S HN 1.028 nan 8.310 nan 0.000 0.479 123 A N 1.470 124.290 122.820 0.000 0.000 2.546 123 A HA 0.297 4.614 4.320 -0.005 0.000 0.243 123 A C 1.279 178.883 177.584 0.033 0.000 1.063 123 A CA 0.495 52.535 52.037 0.005 0.000 0.757 123 A CB 0.233 19.232 19.000 -0.001 0.000 0.991 123 A HN 0.576 nan 8.150 nan 0.000 0.503 124 D N 2.691 123.118 120.400 0.045 0.000 2.346 124 D HA -0.014 4.624 4.640 -0.005 0.000 0.206 124 D C 1.482 177.845 176.300 0.106 0.000 1.001 124 D CA 0.978 55.032 54.000 0.089 0.000 0.871 124 D CB -0.665 40.191 40.800 0.092 0.000 0.943 124 D HN 0.556 nan 8.370 nan 0.000 0.518 125 G N 2.011 110.854 108.800 0.072 0.000 2.446 125 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.217 125 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.217 125 G C -0.537 174.421 174.900 0.097 0.000 1.168 125 G CA 0.625 45.768 45.100 0.071 0.000 0.771 125 G HN 0.331 nan 8.290 nan 0.000 0.551 126 P HA -0.120 nan 4.420 nan 0.000 0.214 126 P C 1.569 179.007 177.300 0.230 0.000 1.163 126 P CA 0.660 63.840 63.100 0.134 0.000 0.883 126 P CB -0.116 31.641 31.700 0.096 0.000 0.788 127 F N 0.343 120.319 119.950 0.043 0.000 2.186 127 F HA -0.106 4.416 4.527 -0.008 0.000 0.299 127 F C 1.823 177.691 175.800 0.113 0.000 1.090 127 F CA 1.131 59.173 58.000 0.069 0.000 1.307 127 F CB -0.995 38.022 39.000 0.028 0.000 1.019 127 F HN -0.161 nan 8.300 nan 0.000 0.489 128 N N 0.568 119.320 118.700 0.087 0.000 2.069 128 N HA -0.199 4.538 4.740 -0.005 0.000 0.191 128 N C 1.980 177.472 175.510 -0.031 0.000 1.031 128 N CA 1.527 54.563 53.050 -0.023 0.000 0.852 128 N CB -0.933 37.569 38.487 0.025 0.000 1.018 128 N HN 0.315 nan 8.380 nan 0.000 0.423 129 L N 0.215 121.460 121.223 0.037 0.000 2.046 129 L HA -0.118 4.219 4.340 -0.005 0.000 0.208 129 L C 2.154 179.041 176.870 0.028 0.000 1.077 129 L CA 1.434 56.293 54.840 0.032 0.000 0.747 129 L CB -1.038 41.060 42.059 0.065 0.000 0.896 129 L HN 0.151 nan 8.230 nan 0.000 0.432 130 Y N 0.545 120.818 120.300 -0.044 0.000 2.081 130 Y HA -0.329 4.216 4.550 -0.009 0.000 0.280 130 Y C 2.454 178.265 175.900 -0.147 0.000 1.163 130 Y CA 2.345 60.410 58.100 -0.058 0.000 1.135 130 Y CB -0.335 38.143 38.460 0.030 0.000 0.970 130 Y HN 0.344 nan 8.280 nan 0.000 0.498 131 N N 0.136 118.715 118.700 -0.201 0.000 2.244 131 N HA -0.118 4.619 4.740 -0.005 0.000 0.183 131 N C 1.869 177.244 175.510 -0.224 0.000 1.016 131 N CA 1.172 54.045 53.050 -0.295 0.000 0.866 131 N CB -0.602 37.654 38.487 -0.385 0.000 0.980 131 N HN 0.536 nan 8.380 nan 0.000 0.430 132 A N 0.385 123.107 122.820 -0.164 0.000 1.898 132 A HA -0.062 4.256 4.320 -0.005 0.000 0.216 132 A C 2.428 179.937 177.584 -0.125 0.000 1.181 132 A CA 1.161 53.127 52.037 -0.118 0.000 0.620 132 A CB -0.647 18.307 19.000 -0.076 0.000 0.819 132 A HN 0.099 nan 8.150 nan 0.000 0.442 133 V N -0.471 119.346 119.914 -0.161 0.000 2.427 133 V HA -0.196 3.921 4.120 -0.005 0.000 0.248 133 V C 2.554 178.524 176.094 -0.206 0.000 1.051 133 V CA 1.762 63.960 62.300 -0.168 0.000 1.048 133 V CB -0.622 31.097 31.823 -0.175 0.000 0.666 133 V HN 0.361 nan 8.190 nan 0.000 0.456 134 V N 0.053 119.785 119.914 -0.303 0.000 2.332 134 V HA -0.294 3.823 4.120 -0.005 0.000 0.248 134 V C 2.566 178.576 176.094 -0.141 0.000 1.055 134 V CA 2.760 64.904 62.300 -0.260 0.000 1.038 134 V CB -0.897 30.739 31.823 -0.311 0.000 0.651 134 V HN 0.617 nan 8.190 nan 0.000 0.450 135 T N 0.106 114.587 114.554 -0.121 0.000 2.812 135 T HA -0.069 4.279 4.350 -0.005 0.000 0.264 135 T C 1.986 176.674 174.700 -0.019 0.000 1.042 135 T CA 1.398 63.467 62.100 -0.051 0.000 1.140 135 T CB -0.363 68.474 68.868 -0.052 0.000 0.870 135 T HN 0.556 nan 8.240 nan 0.000 0.445 136 A N 1.072 123.865 122.820 -0.045 0.000 2.067 136 A HA 0.304 4.621 4.320 -0.005 0.000 0.219 136 A C 2.389 179.949 177.584 -0.040 0.000 1.158 136 A CA 1.461 53.480 52.037 -0.030 0.000 0.661 136 A CB -0.624 18.355 19.000 -0.034 0.000 0.801 136 A HN 0.488 nan 8.150 nan 0.000 0.452 137 A N -1.003 121.782 122.820 -0.058 0.000 2.178 137 A HA 0.115 4.432 4.320 -0.005 0.000 0.211 137 A C 0.822 178.388 177.584 -0.030 0.000 1.157 137 A CA 0.327 52.331 52.037 -0.055 0.000 0.780 137 A CB -0.097 18.858 19.000 -0.076 0.000 0.828 137 A HN 0.388 nan 8.150 nan 0.000 0.476 138 D N -0.058 120.337 120.400 -0.009 0.000 2.312 138 D HA 0.213 4.850 4.640 -0.005 0.000 0.252 138 D C 0.655 176.972 176.300 0.029 0.000 1.150 138 D CA -0.098 53.916 54.000 0.022 0.000 0.870 138 D CB 1.135 41.974 40.800 0.065 0.000 1.153 138 D HN -0.148 nan 8.370 nan 0.000 0.457 139 K N 2.901 123.312 120.400 0.018 0.000 2.074 139 K HA -0.131 4.186 4.320 -0.005 0.000 0.209 139 K C 1.723 178.323 176.600 0.001 0.000 1.048 139 K CA 1.434 57.725 56.287 0.006 0.000 0.926 139 K CB -0.536 31.968 32.500 0.005 0.000 0.713 139 K HN 0.510 nan 8.250 nan 0.000 0.444 140 A N 0.059 122.898 122.820 0.032 0.000 2.070 140 A HA -0.130 4.187 4.320 -0.005 0.000 0.220 140 A C 2.069 179.559 177.584 -0.157 0.000 1.159 140 A CA 1.908 53.944 52.037 -0.003 0.000 0.656 140 A CB -0.492 18.598 19.000 0.148 0.000 0.800 140 A HN 0.248 nan 8.150 nan 0.000 0.453 141 S N -0.216 115.466 115.700 -0.031 0.000 2.481 141 S HA 0.293 4.760 4.470 -0.005 0.000 0.231 141 S C 1.163 175.685 174.600 -0.129 0.000 0.996 141 S CA 0.338 58.484 58.200 -0.091 0.000 0.942 141 S CB -0.402 62.845 63.200 0.078 0.000 0.768 141 S HN 0.775 nan 8.310 nan 0.000 0.520 142 A N 2.005 124.772 122.820 -0.088 0.000 2.483 142 A HA 0.364 4.682 4.320 -0.005 0.000 0.238 142 A C 0.828 178.364 177.584 -0.081 0.000 1.070 142 A CA -0.258 51.742 52.037 -0.062 0.000 0.770 142 A CB -0.087 18.893 19.000 -0.034 0.000 1.008 142 A HN 0.432 nan 8.150 nan 0.000 0.497 143 N N -0.256 118.420 118.700 -0.041 0.000 2.829 143 N HA -0.143 4.595 4.740 -0.005 0.000 0.250 143 N C 0.413 175.930 175.510 0.012 0.000 1.090 143 N CA 1.345 54.404 53.050 0.015 0.000 0.781 143 N CB -0.611 37.877 38.487 0.001 0.000 1.124 143 N HN 0.813 nan 8.380 nan 0.000 0.559 144 R N 0.460 120.881 120.500 -0.132 0.000 2.437 144 R HA 0.323 4.660 4.340 -0.005 0.000 0.257 144 R C 1.186 177.181 176.300 -0.508 0.000 0.927 144 R CA 0.554 56.519 56.100 -0.225 0.000 1.078 144 R CB 0.822 30.971 30.300 -0.251 0.000 1.161 144 R HN 0.317 nan 8.270 nan 0.000 0.529 145 G N 0.855 109.243 108.800 -0.687 0.000 2.728 145 G HA2 -0.248 3.710 3.960 -0.005 0.000 0.294 145 G HA3 -0.248 3.710 3.960 -0.005 0.000 0.294 145 G C -0.413 174.296 174.900 -0.319 0.000 1.342 145 G CA -0.784 43.838 45.100 -0.796 0.000 0.866 145 G HN -0.008 nan 8.290 nan 0.000 0.534 146 V N 0.909 120.686 119.914 -0.227 0.000 2.637 146 V HA 0.464 4.581 4.120 -0.005 0.000 0.296 146 V C 0.567 176.585 176.094 -0.127 0.000 1.046 146 V CA -0.190 62.022 62.300 -0.146 0.000 1.066 146 V CB 1.078 32.822 31.823 -0.131 0.000 0.968 146 V HN 0.681 nan 8.190 nan 0.000 0.483 147 L N 5.226 126.387 121.223 -0.103 0.000 2.341 147 L HA 0.658 4.996 4.340 -0.005 0.000 0.267 147 L C -0.208 176.596 176.870 -0.110 0.000 1.009 147 L CA -0.541 54.246 54.840 -0.088 0.000 0.819 147 L CB 2.036 44.064 42.059 -0.052 0.000 1.323 147 L HN 0.358 nan 8.230 nan 0.000 0.425 148 V N 2.531 122.369 119.914 -0.128 0.000 2.487 148 V HA 0.558 4.676 4.120 -0.005 0.000 0.298 148 V C -0.504 175.493 176.094 -0.161 0.000 1.028 148 V CA -0.727 61.459 62.300 -0.190 0.000 0.860 148 V CB 2.296 33.948 31.823 -0.285 0.000 0.991 148 V HN 0.421 nan 8.190 nan 0.000 0.427 149 V N 6.554 126.377 119.914 -0.152 0.000 2.357 149 V HA 0.642 4.759 4.120 -0.005 0.000 0.284 149 V C -0.218 175.808 176.094 -0.114 0.000 1.018 149 V CA -0.274 61.952 62.300 -0.123 0.000 0.841 149 V CB 1.457 33.214 31.823 -0.110 0.000 0.991 149 V HN 0.747 nan 8.190 nan 0.000 0.437 150 M N 3.653 123.211 119.600 -0.070 0.000 2.371 150 M HA 0.434 4.911 4.480 -0.005 0.000 0.287 150 M C 0.022 176.354 176.300 0.054 0.000 1.149 150 M CA -0.700 54.604 55.300 0.007 0.000 0.929 150 M CB 1.343 33.988 32.600 0.075 0.000 1.683 150 M HN 0.689 nan 8.290 nan 0.000 0.470 151 N N 2.535 121.281 118.700 0.077 0.000 2.714 151 N HA -0.181 4.556 4.740 -0.005 0.000 0.253 151 N C -0.692 174.882 175.510 0.107 0.000 1.024 151 N CA 1.469 54.587 53.050 0.113 0.000 0.726 151 N CB -0.829 37.740 38.487 0.136 0.000 0.908 151 N HN 0.786 nan 8.380 nan 0.000 0.542 152 D N -2.454 117.975 120.400 0.049 0.000 3.012 152 D HA -0.174 4.464 4.640 -0.005 0.000 0.222 152 D C -0.553 175.781 176.300 0.057 0.000 1.167 152 D CA 1.785 55.819 54.000 0.056 0.000 0.854 152 D CB -1.674 39.231 40.800 0.175 0.000 1.107 152 D HN 0.571 nan 8.370 nan 0.000 0.421 153 T N -0.564 113.978 114.554 -0.020 0.000 2.893 153 T HA 0.583 4.930 4.350 -0.005 0.000 0.293 153 T C 0.022 174.620 174.700 -0.170 0.000 1.027 153 T CA -0.632 61.379 62.100 -0.147 0.000 0.988 153 T CB 2.912 71.714 68.868 -0.110 0.000 1.043 153 T HN -0.156 nan 8.240 nan 0.000 0.461 154 V N 4.065 123.834 119.914 -0.242 0.000 2.347 154 V HA 0.517 4.634 4.120 -0.005 0.000 0.280 154 V C -0.480 175.546 176.094 -0.114 0.000 1.021 154 V CA -0.651 61.560 62.300 -0.147 0.000 0.847 154 V CB 0.753 32.502 31.823 -0.123 0.000 0.990 154 V HN 0.659 nan 8.190 nan 0.000 0.444 155 L N 4.738 125.912 121.223 -0.082 0.000 2.342 155 L HA 0.599 4.936 4.340 -0.005 0.000 0.271 155 L C 0.114 176.956 176.870 -0.047 0.000 1.008 155 L CA -0.667 54.140 54.840 -0.056 0.000 0.818 155 L CB 1.890 43.924 42.059 -0.041 0.000 1.296 155 L HN 0.707 nan 8.230 nan 0.000 0.427 156 D N 1.131 121.513 120.400 -0.030 0.000 2.304 156 D HA 0.061 4.699 4.640 -0.005 0.000 0.247 156 D C 0.958 177.234 176.300 -0.041 0.000 1.089 156 D CA -0.280 53.695 54.000 -0.043 0.000 0.910 156 D CB 2.089 42.869 40.800 -0.034 0.000 1.199 156 D HN 0.640 nan 8.370 nan 0.000 0.426 157 G N 1.716 110.488 108.800 -0.047 0.000 2.462 157 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.220 157 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.220 157 G C 1.537 176.442 174.900 0.010 0.000 1.121 157 G CA 0.514 45.602 45.100 -0.020 0.000 0.758 157 G HN 0.623 nan 8.290 nan 0.000 0.559 158 R N -0.138 120.358 120.500 -0.007 0.000 2.062 158 R HA -0.023 4.314 4.340 -0.005 0.000 0.226 158 R C 1.910 178.094 176.300 -0.193 0.000 1.125 158 R CA 1.575 57.562 56.100 -0.189 0.000 0.966 158 R CB -0.207 30.030 30.300 -0.105 0.000 0.861 158 R HN 0.254 nan 8.270 nan 0.000 0.433 159 D N -0.164 120.202 120.400 -0.056 0.000 2.333 159 D HA -0.018 4.619 4.640 -0.005 0.000 0.208 159 D C -0.030 176.285 176.300 0.025 0.000 0.984 159 D CA 0.052 54.055 54.000 0.006 0.000 0.873 159 D CB 0.380 41.234 40.800 0.090 0.000 0.935 159 D HN -0.035 nan 8.370 nan 0.000 0.521 160 V N 0.098 120.028 119.914 0.027 0.000 2.740 160 V HA 0.370 4.487 4.120 -0.005 0.000 0.303 160 V C 0.101 176.282 176.094 0.147 0.000 1.054 160 V CA 0.644 62.999 62.300 0.092 0.000 1.106 160 V CB 1.244 33.104 31.823 0.062 0.000 0.957 160 V HN 0.163 nan 8.190 nan 0.000 0.486 161 T N 5.294 119.976 114.554 0.213 0.000 2.868 161 T HA 0.338 4.685 4.350 -0.005 0.000 0.306 161 T C -0.927 173.829 174.700 0.094 0.000 1.224 161 T CA -0.791 61.418 62.100 0.181 0.000 1.012 161 T CB 1.478 70.394 68.868 0.080 0.000 1.221 161 T HN 0.875 nan 8.240 nan 0.000 0.499 162 K N 1.857 122.204 120.400 -0.088 0.000 2.316 162 K HA 0.341 4.659 4.320 -0.005 0.000 0.289 162 K C 1.228 177.691 176.600 -0.228 0.000 1.070 162 K CA 0.110 56.124 56.287 -0.455 0.000 0.928 162 K CB 0.475 32.711 32.500 -0.440 0.000 1.039 162 K HN 0.745 nan 8.250 nan 0.000 0.480 163 T N 0.114 114.535 114.554 -0.222 0.000 3.014 163 T HA 0.086 4.433 4.350 -0.005 0.000 0.250 163 T C 0.381 175.026 174.700 -0.090 0.000 1.060 163 T CA -0.102 61.936 62.100 -0.104 0.000 1.040 163 T CB -0.012 68.819 68.868 -0.061 0.000 0.971 163 T HN 0.546 nan 8.240 nan 0.000 0.497 164 N N 0.468 119.093 118.700 -0.125 0.000 2.229 164 N HA 0.391 5.128 4.740 -0.005 0.000 0.298 164 N C 1.010 176.470 175.510 -0.084 0.000 1.114 164 N CA -0.081 52.921 53.050 -0.081 0.000 0.776 164 N CB 2.104 40.556 38.487 -0.059 0.000 1.501 164 N HN 0.048 nan 8.380 nan 0.000 0.474 165 T N -2.267 112.259 114.554 -0.047 0.000 2.951 165 T HA -0.061 4.287 4.350 -0.005 0.000 0.268 165 T C 1.238 175.929 174.700 -0.014 0.000 1.073 165 T CA 1.763 63.844 62.100 -0.031 0.000 1.134 165 T CB -0.365 68.494 68.868 -0.015 0.000 0.884 165 T HN 0.669 nan 8.240 nan 0.000 0.479 166 T N -2.877 111.669 114.554 -0.012 0.000 2.993 166 T HA 0.202 4.549 4.350 -0.005 0.000 0.260 166 T C 0.147 174.851 174.700 0.006 0.000 0.939 166 T CA -0.360 61.746 62.100 0.009 0.000 0.886 166 T CB -0.032 68.847 68.868 0.019 0.000 1.209 166 T HN 0.210 nan 8.240 nan 0.000 0.518 167 D N 2.681 123.077 120.400 -0.008 0.000 2.389 167 D HA 0.141 4.778 4.640 -0.005 0.000 0.247 167 D C 1.883 178.191 176.300 0.014 0.000 1.128 167 D CA 0.077 54.079 54.000 0.003 0.000 0.884 167 D CB 1.998 42.794 40.800 -0.006 0.000 1.194 167 D HN 0.125 nan 8.370 nan 0.000 0.441 168 V N 2.347 122.283 119.914 0.037 0.000 2.720 168 V HA -0.089 4.028 4.120 -0.005 0.000 0.256 168 V C 1.536 177.682 176.094 0.086 0.000 1.082 168 V CA 1.694 64.034 62.300 0.066 0.000 1.101 168 V CB -1.045 30.821 31.823 0.072 0.000 0.693 168 V HN 0.545 nan 8.190 nan 0.000 0.479 169 A N -0.249 122.609 122.820 0.063 0.000 2.462 169 A HA 0.227 4.544 4.320 -0.005 0.000 0.261 169 A C 1.950 179.560 177.584 0.043 0.000 1.323 169 A CA 0.736 52.819 52.037 0.077 0.000 0.913 169 A CB -0.708 18.333 19.000 0.069 0.000 1.028 169 A HN 0.499 nan 8.150 nan 0.000 0.511 170 T N -0.834 113.708 114.554 -0.020 0.000 2.881 170 T HA -0.021 4.327 4.350 -0.005 0.000 0.270 170 T C 0.130 174.696 174.700 -0.223 0.000 1.068 170 T CA 0.891 62.898 62.100 -0.155 0.000 1.131 170 T CB -0.559 68.140 68.868 -0.282 0.000 0.871 170 T HN 0.281 nan 8.240 nan 0.000 0.479 171 F N 2.672 122.640 119.950 0.031 0.000 2.445 171 F HA 0.485 5.010 4.527 -0.003 0.000 0.359 171 F C 0.642 176.453 175.800 0.018 0.000 1.101 171 F CA -0.355 57.658 58.000 0.022 0.000 1.177 171 F CB 0.747 39.755 39.000 0.014 0.000 1.110 171 F HN -0.166 nan 8.300 nan 0.000 0.522 172 K N 1.696 122.199 120.400 0.172 0.000 2.477 172 K HA 0.367 4.684 4.320 -0.005 0.000 0.255 172 K C -1.020 175.642 176.600 0.103 0.000 0.952 172 K CA -0.850 55.504 56.287 0.113 0.000 0.826 172 K CB 2.156 34.694 32.500 0.064 0.000 1.331 172 K HN 0.265 nan 8.250 nan 0.000 0.437 173 S N 1.625 117.371 115.700 0.076 0.000 2.592 173 S HA 0.068 4.535 4.470 -0.005 0.000 0.305 173 S C 1.392 176.025 174.600 0.054 0.000 1.118 173 S CA -0.543 57.699 58.200 0.069 0.000 1.075 173 S CB -0.151 63.088 63.200 0.066 0.000 1.107 173 S HN 0.453 nan 8.310 nan 0.000 0.503 174 V N 1.042 120.978 119.914 0.037 0.000 3.041 174 V HA 0.006 4.124 4.120 -0.005 0.000 0.260 174 V C 1.382 177.453 176.094 -0.039 0.000 1.105 174 V CA 1.006 63.310 62.300 0.007 0.000 1.125 174 V CB -0.411 31.414 31.823 0.004 0.000 0.730 174 V HN 0.587 nan 8.190 nan 0.000 0.479 175 N N -0.482 118.183 118.700 -0.058 0.000 2.436 175 N HA 0.102 4.839 4.740 -0.005 0.000 0.178 175 N C 1.247 176.502 175.510 -0.425 0.000 1.026 175 N CA 1.315 54.214 53.050 -0.251 0.000 0.880 175 N CB 0.137 38.472 38.487 -0.254 0.000 1.061 175 N HN 0.630 nan 8.380 nan 0.000 0.434 176 Y N 0.142 120.450 120.300 0.014 0.000 2.500 176 Y HA 0.403 4.950 4.550 -0.005 0.000 0.246 176 Y C 1.170 177.083 175.900 0.021 0.000 1.146 176 Y CA 0.084 58.194 58.100 0.017 0.000 1.230 176 Y CB 0.853 39.321 38.460 0.012 0.000 1.214 176 Y HN 0.018 nan 8.280 nan 0.000 0.526 177 G N 1.414 110.294 108.800 0.133 0.000 2.712 177 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.683 177 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.683 177 G C -2.903 172.035 174.900 0.064 0.000 1.320 177 G CA -1.041 44.115 45.100 0.094 0.000 0.847 177 G HN -0.028 nan 8.290 nan 0.000 0.553 178 P HA 0.486 nan 4.420 nan 0.000 0.276 178 P C 0.663 177.931 177.300 -0.052 0.000 1.261 178 P CA -0.538 62.514 63.100 -0.080 0.000 0.800 178 P CB 0.899 32.429 31.700 -0.285 0.000 1.066 179 L N -0.606 120.591 121.223 -0.043 0.000 2.202 179 L HA 0.352 4.689 4.340 -0.005 0.000 0.205 179 L C 1.495 178.416 176.870 0.086 0.000 1.083 179 L CA 1.200 56.089 54.840 0.081 0.000 0.790 179 L CB -1.521 40.651 42.059 0.188 0.000 0.942 179 L HN 0.640 nan 8.230 nan 0.000 0.452 180 G N -2.795 105.903 108.800 -0.170 0.000 2.646 180 G HA2 0.474 4.431 3.960 -0.005 0.000 0.291 180 G HA3 0.474 4.431 3.960 -0.005 0.000 0.291 180 G C -2.130 172.473 174.900 -0.496 0.000 1.445 180 G CA -0.352 44.555 45.100 -0.322 0.000 0.814 180 G HN -0.178 nan 8.290 nan 0.000 0.495 181 Y N -0.723 119.491 120.300 -0.145 0.000 2.485 181 Y HA 0.697 5.244 4.550 -0.005 0.000 0.345 181 Y C 0.364 176.209 175.900 -0.092 0.000 0.998 181 Y CA -0.746 57.306 58.100 -0.080 0.000 1.059 181 Y CB 2.429 40.874 38.460 -0.025 0.000 1.234 181 Y HN 0.376 nan 8.280 nan 0.000 0.461 182 I N 2.997 123.632 120.570 0.109 0.000 2.433 182 I HA 0.349 4.516 4.170 -0.005 0.000 0.292 182 I C -0.816 175.401 176.117 0.166 0.000 1.001 182 I CA -0.595 60.732 61.300 0.045 0.000 1.119 182 I CB 1.599 39.570 38.000 -0.048 0.000 1.289 182 I HN 0.574 nan 8.210 nan 0.000 0.438 183 H N 6.715 125.820 119.070 0.058 0.000 3.017 183 H HA 0.172 4.727 4.556 -0.002 0.000 0.340 183 H C -0.338 175.046 175.328 0.093 0.000 1.014 183 H CA -0.367 55.735 56.048 0.090 0.000 1.341 183 H CB 1.416 31.217 29.762 0.065 0.000 1.739 183 H HN 0.775 nan 8.280 nan 0.000 0.506 184 N N 3.112 121.618 118.700 -0.323 0.000 2.747 184 N HA -0.188 4.549 4.740 -0.005 0.000 0.249 184 N C 0.871 176.390 175.510 0.014 0.000 1.107 184 N CA 2.093 55.041 53.050 -0.170 0.000 0.707 184 N CB -1.329 37.046 38.487 -0.187 0.000 1.054 184 N HN 1.155 nan 8.380 nan 0.000 0.555 185 G N -1.464 107.371 108.800 0.058 0.000 2.148 185 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.254 185 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.254 185 G C -0.051 174.858 174.900 0.014 0.000 0.981 185 G CA 0.918 46.051 45.100 0.054 0.000 0.670 185 G HN 0.660 nan 8.290 nan 0.000 0.528 186 K N -0.527 119.887 120.400 0.024 0.000 2.259 186 K HA 0.770 5.087 4.320 -0.005 0.000 0.249 186 K C -0.170 176.426 176.600 -0.006 0.000 0.942 186 K CA -0.900 55.399 56.287 0.020 0.000 0.816 186 K CB 2.007 34.537 32.500 0.050 0.000 1.155 186 K HN 0.159 nan 8.250 nan 0.000 0.428 187 I N 1.376 121.914 120.570 -0.052 0.000 2.406 187 I HA 0.132 4.300 4.170 -0.005 0.000 0.290 187 I C -0.791 175.240 176.117 -0.143 0.000 0.999 187 I CA -0.748 60.442 61.300 -0.182 0.000 1.124 187 I CB 1.732 39.486 38.000 -0.410 0.000 1.289 187 I HN 0.543 nan 8.210 nan 0.000 0.441 188 D N 6.336 126.674 120.400 -0.103 0.000 2.456 188 D HA 0.167 4.804 4.640 -0.005 0.000 0.219 188 D C -1.093 175.187 176.300 -0.033 0.000 1.126 188 D CA -0.112 53.885 54.000 -0.006 0.000 0.890 188 D CB 0.226 41.062 40.800 0.060 0.000 1.025 188 D HN 0.141 nan 8.370 nan 0.000 0.511 189 Y N 2.013 122.339 120.300 0.043 0.000 2.336 189 Y HA 0.232 4.777 4.550 -0.007 0.000 0.335 189 Y C 1.357 177.277 175.900 0.034 0.000 1.046 189 Y CA 0.043 58.157 58.100 0.024 0.000 1.198 189 Y CB 1.593 40.056 38.460 0.006 0.000 1.182 189 Y HN 0.392 nan 8.280 nan 0.000 0.502 190 Q N 2.813 122.740 119.800 0.212 0.000 2.164 190 Q HA 0.291 4.628 4.340 -0.005 0.000 0.226 190 Q C -0.168 175.899 176.000 0.111 0.000 0.813 190 Q CA -0.022 55.865 55.803 0.140 0.000 0.978 190 Q CB 1.163 29.973 28.738 0.120 0.000 1.149 190 Q HN 0.485 nan 8.270 nan 0.000 0.489 191 R N -0.330 120.242 120.500 0.120 0.000 2.710 191 R HA 0.566 4.903 4.340 -0.005 0.000 0.270 191 R C -1.065 175.259 176.300 0.040 0.000 1.021 191 R CA -0.384 55.759 56.100 0.072 0.000 0.889 191 R CB 1.835 32.180 30.300 0.075 0.000 1.243 191 R HN -0.102 nan 8.270 nan 0.000 0.464 192 T N 1.529 116.086 114.554 0.005 0.000 2.982 192 T HA 0.526 4.873 4.350 -0.005 0.000 0.321 192 T C -2.688 172.005 174.700 -0.011 0.000 1.229 192 T CA -1.349 60.738 62.100 -0.023 0.000 1.044 192 T CB 1.473 70.314 68.868 -0.045 0.000 1.184 192 T HN 0.277 nan 8.240 nan 0.000 0.477 193 P HA 0.358 nan 4.420 nan 0.000 0.271 193 P C 0.178 177.482 177.300 0.006 0.000 1.216 193 P CA -0.314 62.785 63.100 -0.002 0.000 0.771 193 P CB 0.756 32.476 31.700 0.033 0.000 0.864 194 A N 3.815 126.595 122.820 -0.068 0.000 2.021 194 A HA 0.002 4.319 4.320 -0.005 0.000 0.216 194 A C 1.149 178.685 177.584 -0.080 0.000 1.163 194 A CA 0.528 52.518 52.037 -0.078 0.000 0.676 194 A CB -0.179 18.753 19.000 -0.114 0.000 0.818 194 A HN 0.385 nan 8.150 nan 0.000 0.453 195 R N 1.305 121.765 120.500 -0.066 0.000 2.643 195 R HA 0.186 4.523 4.340 -0.005 0.000 0.270 195 R C -0.387 175.898 176.300 -0.025 0.000 1.061 195 R CA 0.033 56.096 56.100 -0.061 0.000 1.107 195 R CB 0.290 30.579 30.300 -0.018 0.000 0.999 195 R HN 0.355 nan 8.270 nan 0.000 0.460 196 K N 3.439 123.782 120.400 -0.096 0.000 2.326 196 K HA 0.079 4.396 4.320 -0.005 0.000 0.275 196 K C 0.342 177.006 176.600 0.106 0.000 1.018 196 K CA 0.167 56.397 56.287 -0.094 0.000 0.962 196 K CB 0.489 32.939 32.500 -0.083 0.000 0.953 196 K HN 0.716 nan 8.250 nan 0.000 0.475 197 H N -0.641 118.482 119.070 0.087 0.000 2.985 197 H HA 0.222 4.775 4.556 -0.004 0.000 0.360 197 H C 0.391 175.717 175.328 -0.003 0.000 1.221 197 H CA -0.297 55.780 56.048 0.047 0.000 1.121 197 H CB 1.106 30.878 29.762 0.016 0.000 1.854 197 H HN 0.775 nan 8.280 nan 0.000 0.551 198 T N -0.057 114.592 114.554 0.159 0.000 13.815 198 T HA -0.400 3.948 4.350 -0.005 0.000 0.419 198 T C 1.699 176.397 174.700 -0.003 0.000 1.441 198 T CA 2.995 65.133 62.100 0.063 0.000 2.340 198 T CB -2.273 66.665 68.868 0.117 0.000 2.774 198 T HN 1.081 nan 8.240 nan 0.000 0.428 199 S N 1.369 117.068 115.700 -0.000 0.000 2.555 199 S HA 0.144 4.611 4.470 -0.005 0.000 0.230 199 S C 1.068 175.633 174.600 -0.058 0.000 0.978 199 S CA 1.109 59.289 58.200 -0.035 0.000 0.934 199 S CB -0.159 63.026 63.200 -0.023 0.000 0.766 199 S HN 0.705 nan 8.310 nan 0.000 0.533 200 D N 2.051 122.409 120.400 -0.070 0.000 2.340 200 D HA 0.151 4.788 4.640 -0.005 0.000 0.217 200 D C 0.772 177.059 176.300 -0.022 0.000 1.081 200 D CA 0.307 54.264 54.000 -0.071 0.000 0.842 200 D CB 0.522 41.247 40.800 -0.125 0.000 0.934 200 D HN 0.649 nan 8.370 nan 0.000 0.511 201 T N -2.620 111.891 114.554 -0.072 0.000 2.944 201 T HA 0.461 4.808 4.350 -0.005 0.000 0.284 201 T C -2.054 172.431 174.700 -0.357 0.000 1.010 201 T CA -1.554 60.410 62.100 -0.227 0.000 1.025 201 T CB 2.433 71.114 68.868 -0.311 0.000 1.079 201 T HN -0.252 nan 8.240 nan 0.000 0.516 202 P HA 0.253 nan 4.420 nan 0.000 0.261 202 P C -0.528 176.457 177.300 -0.524 0.000 1.268 202 P CA -0.326 62.459 63.100 -0.525 0.000 0.833 202 P CB -0.163 31.220 31.700 -0.528 0.000 1.231 203 F N 1.649 121.452 119.950 -0.245 0.000 2.438 203 F HA 0.390 4.913 4.527 -0.005 0.000 0.356 203 F C 0.856 176.544 175.800 -0.186 0.000 1.099 203 F CA -0.418 57.442 58.000 -0.234 0.000 1.185 203 F CB 0.304 39.107 39.000 -0.329 0.000 1.115 203 F HN -0.170 nan 8.300 nan 0.000 0.526 204 D N 2.496 122.921 120.400 0.041 0.000 2.575 204 D HA 0.286 4.923 4.640 -0.005 0.000 0.250 204 D C -0.101 176.207 176.300 0.014 0.000 1.279 204 D CA -0.477 53.520 54.000 -0.005 0.000 0.925 204 D CB 1.697 42.484 40.800 -0.023 0.000 1.261 204 D HN 0.301 nan 8.370 nan 0.000 0.567 205 V N 2.039 121.958 119.914 0.008 0.000 3.376 205 V HA 0.183 4.300 4.120 -0.005 0.000 0.313 205 V C 1.557 177.677 176.094 0.042 0.000 1.393 205 V CA 0.714 63.041 62.300 0.045 0.000 1.125 205 V CB -0.313 31.570 31.823 0.100 0.000 1.037 205 V HN 0.465 nan 8.190 nan 0.000 0.440 206 S N 0.972 116.684 115.700 0.020 0.000 2.399 206 S HA -0.095 4.372 4.470 -0.005 0.000 0.231 206 S C 1.613 176.225 174.600 0.020 0.000 1.022 206 S CA 1.115 59.325 58.200 0.017 0.000 0.983 206 S CB -0.344 62.858 63.200 0.004 0.000 0.803 206 S HN 0.525 nan 8.310 nan 0.000 0.480 207 K N 0.916 121.328 120.400 0.020 0.000 2.372 207 K HA 0.487 4.804 4.320 -0.005 0.000 0.200 207 K C -0.162 176.452 176.600 0.023 0.000 1.022 207 K CA -0.135 56.163 56.287 0.018 0.000 1.125 207 K CB -0.094 32.414 32.500 0.013 0.000 0.855 207 K HN 0.454 nan 8.250 nan 0.000 0.524 208 L N 0.421 121.664 121.223 0.033 0.000 2.325 208 L HA 0.317 4.654 4.340 -0.005 0.000 0.279 208 L C 0.471 177.361 176.870 0.035 0.000 1.054 208 L CA -0.218 54.644 54.840 0.036 0.000 0.804 208 L CB 1.303 43.394 42.059 0.053 0.000 1.200 208 L HN 0.119 nan 8.230 nan 0.000 0.436 209 N N 0.767 119.480 118.700 0.022 0.000 2.184 209 N HA 0.119 4.856 4.740 -0.005 0.000 0.206 209 N C -0.501 175.011 175.510 0.004 0.000 1.151 209 N CA -0.088 52.971 53.050 0.013 0.000 0.878 209 N CB 1.012 39.502 38.487 0.005 0.000 1.014 209 N HN 0.567 nan 8.380 nan 0.000 0.512 210 E N 0.432 120.636 120.200 0.008 0.000 2.390 210 E HA 0.316 4.663 4.350 -0.005 0.000 0.280 210 E C -1.909 174.696 176.600 0.007 0.000 0.992 210 E CA -0.684 55.711 56.400 -0.009 0.000 0.790 210 E CB 1.330 31.019 29.700 -0.019 0.000 1.248 210 E HN -0.177 nan 8.360 nan 0.000 0.447 211 L N 2.751 123.971 121.223 -0.004 0.000 2.322 211 L HA 0.596 4.933 4.340 -0.005 0.000 0.269 211 L C -2.269 174.591 176.870 -0.017 0.000 1.012 211 L CA -2.252 52.599 54.840 0.018 0.000 0.815 211 L CB 0.780 42.869 42.059 0.050 0.000 1.295 211 L HN 0.527 nan 8.230 nan 0.000 0.438 212 P HA 0.100 nan 4.420 nan 0.000 0.267 212 P C -1.069 176.189 177.300 -0.070 0.000 1.200 212 P CA -0.085 62.995 63.100 -0.034 0.000 0.772 212 P CB 0.332 32.035 31.700 0.004 0.000 0.855 213 K N 1.464 121.759 120.400 -0.175 0.000 2.285 213 K HA 0.407 4.724 4.320 -0.005 0.000 0.286 213 K C -0.924 175.598 176.600 -0.130 0.000 1.072 213 K CA -0.464 55.614 56.287 -0.348 0.000 0.913 213 K CB 0.656 32.609 32.500 -0.913 0.000 1.067 213 K HN 0.162 nan 8.250 nan 0.000 0.479 214 V N 2.274 122.256 119.914 0.114 0.000 2.577 214 V HA 0.487 4.605 4.120 -0.005 0.000 0.303 214 V C 0.273 176.566 176.094 0.332 0.000 1.042 214 V CA -0.883 61.577 62.300 0.265 0.000 0.872 214 V CB 1.880 33.805 31.823 0.169 0.000 0.998 214 V HN 0.933 nan 8.190 nan 0.000 0.423 215 G N 3.817 112.790 108.800 0.288 0.000 2.537 215 G HA2 0.851 4.808 3.960 -0.005 0.000 0.323 215 G HA3 0.851 4.808 3.960 -0.005 0.000 0.323 215 G C -1.179 173.750 174.900 0.048 0.000 1.207 215 G CA -0.716 44.438 45.100 0.090 0.000 0.976 215 G HN 0.583 nan 8.290 nan 0.000 0.487 216 I N 0.338 120.925 120.570 0.027 0.000 2.465 216 I HA 0.447 4.614 4.170 -0.005 0.000 0.291 216 I C -0.201 175.939 176.117 0.038 0.000 1.014 216 I CA -1.111 60.216 61.300 0.045 0.000 1.093 216 I CB 2.198 40.247 38.000 0.082 0.000 1.267 216 I HN 0.383 nan 8.210 nan 0.000 0.431 217 V N 2.840 122.780 119.914 0.043 0.000 2.769 217 V HA 0.543 4.661 4.120 -0.005 0.000 0.312 217 V C -1.363 174.819 176.094 0.147 0.000 1.061 217 V CA -0.805 61.540 62.300 0.074 0.000 0.931 217 V CB 1.878 33.714 31.823 0.022 0.000 1.010 217 V HN 0.604 nan 8.190 nan 0.000 0.433 218 Y N 2.863 123.198 120.300 0.058 0.000 2.420 218 Y HA 0.569 5.116 4.550 -0.005 0.000 0.334 218 Y C 0.324 176.315 175.900 0.151 0.000 1.094 218 Y CA -0.627 57.537 58.100 0.106 0.000 1.126 218 Y CB 1.827 40.367 38.460 0.135 0.000 1.217 218 Y HN 0.828 nan 8.280 nan 0.000 0.462 219 N N 4.088 122.715 118.700 -0.122 0.000 2.384 219 N HA 0.446 5.183 4.740 -0.005 0.000 0.301 219 N C -1.773 173.725 175.510 -0.020 0.000 1.133 219 N CA -0.327 52.653 53.050 -0.117 0.000 0.853 219 N CB 2.544 40.948 38.487 -0.139 0.000 1.241 219 N HN 0.659 nan 8.380 nan 0.000 0.502 220 Y N -2.582 117.670 120.300 -0.080 0.000 2.814 220 Y HA 0.519 5.066 4.550 -0.005 0.000 0.348 220 Y C -1.164 174.678 175.900 -0.096 0.000 1.245 220 Y CA -1.541 56.529 58.100 -0.049 0.000 1.086 220 Y CB 0.047 38.532 38.460 0.041 0.000 1.373 220 Y HN 0.486 nan 8.280 nan 0.000 0.451 221 A N 1.476 124.321 122.820 0.041 0.000 2.540 221 A HA 0.278 4.595 4.320 -0.005 0.000 0.239 221 A C 0.601 178.013 177.584 -0.287 0.000 1.061 221 A CA 0.730 52.728 52.037 -0.065 0.000 0.758 221 A CB -0.953 18.079 19.000 0.053 0.000 0.991 221 A HN 1.161 nan 8.150 nan 0.000 0.502 222 N N -1.045 117.309 118.700 -0.577 0.000 2.721 222 N HA -0.167 4.570 4.740 -0.005 0.000 0.249 222 N C 0.149 175.099 175.510 -0.933 0.000 1.072 222 N CA 0.521 53.144 53.050 -0.712 0.000 0.710 222 N CB -1.055 37.317 38.487 -0.192 0.000 0.993 222 N HN 1.231 nan 8.380 nan 0.000 0.547 223 A N 0.047 121.939 122.820 -1.546 0.000 2.511 223 A HA 0.373 4.690 4.320 -0.005 0.000 0.242 223 A C 0.712 177.967 177.584 -0.550 0.000 1.069 223 A CA 0.433 51.678 52.037 -1.322 0.000 0.763 223 A CB 0.621 18.894 19.000 -1.212 0.000 1.001 223 A HN 0.409 nan 8.150 nan 0.000 0.498 224 S N 0.342 115.913 115.700 -0.215 0.000 2.548 224 S HA 0.236 4.704 4.470 -0.005 0.000 0.277 224 S C 0.850 175.443 174.600 -0.011 0.000 1.315 224 S CA -0.035 58.139 58.200 -0.044 0.000 1.050 224 S CB 0.377 63.599 63.200 0.037 0.000 0.918 224 S HN 0.730 nan 8.310 nan 0.000 0.497 225 D N 4.374 124.789 120.400 0.024 0.000 2.340 225 D HA -0.026 4.611 4.640 -0.005 0.000 0.220 225 D C 1.436 177.750 176.300 0.022 0.000 1.039 225 D CA 0.099 54.120 54.000 0.034 0.000 0.866 225 D CB -0.115 40.717 40.800 0.053 0.000 0.913 225 D HN 0.396 nan 8.370 nan 0.000 0.523 226 L N 0.564 121.799 121.223 0.021 0.000 2.017 226 L HA 0.026 4.364 4.340 -0.005 0.000 0.208 226 L C -0.406 176.465 176.870 0.001 0.000 1.073 226 L CA 1.515 56.362 54.840 0.013 0.000 0.745 226 L CB -1.533 40.535 42.059 0.015 0.000 0.894 226 L HN 0.058 nan 8.230 nan 0.000 0.432 227 P HA -0.188 nan 4.420 nan 0.000 0.216 227 P C 1.494 178.769 177.300 -0.041 0.000 1.153 227 P CA 1.887 64.977 63.100 -0.016 0.000 0.858 227 P CB -0.023 31.684 31.700 0.013 0.000 0.789 228 A N -0.413 122.392 122.820 -0.024 0.000 1.872 228 A HA -0.179 4.138 4.320 -0.005 0.000 0.214 228 A C 2.128 179.695 177.584 -0.030 0.000 1.187 228 A CA 1.622 53.639 52.037 -0.034 0.000 0.614 228 A CB -1.006 17.984 19.000 -0.016 0.000 0.826 228 A HN 0.080 nan 8.150 nan 0.000 0.442 229 K N -0.190 120.204 120.400 -0.010 0.000 2.063 229 K HA -0.117 4.200 4.320 -0.005 0.000 0.208 229 K C 2.244 178.835 176.600 -0.014 0.000 1.048 229 K CA 1.215 57.501 56.287 -0.002 0.000 0.928 229 K CB -0.320 32.185 32.500 0.009 0.000 0.713 229 K HN 0.456 nan 8.250 nan 0.000 0.442 230 A N 1.197 123.997 122.820 -0.032 0.000 1.902 230 A HA -0.141 4.176 4.320 -0.005 0.000 0.217 230 A C 2.086 179.621 177.584 -0.080 0.000 1.181 230 A CA 1.261 53.271 52.037 -0.044 0.000 0.623 230 A CB -0.626 18.342 19.000 -0.054 0.000 0.818 230 A HN 0.166 nan 8.150 nan 0.000 0.443 231 L N -0.695 120.434 121.223 -0.157 0.000 2.046 231 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 231 L C 2.541 179.378 176.870 -0.054 0.000 1.077 231 L CA 1.119 55.788 54.840 -0.285 0.000 0.747 231 L CB -0.734 41.084 42.059 -0.402 0.000 0.896 231 L HN 0.241 nan 8.230 nan 0.000 0.432 232 V N -0.011 119.899 119.914 -0.007 0.000 2.261 232 V HA -0.298 3.820 4.120 -0.005 0.000 0.246 232 V C 2.106 178.238 176.094 0.063 0.000 1.047 232 V CA 2.022 64.352 62.300 0.049 0.000 1.015 232 V CB -0.481 31.363 31.823 0.035 0.000 0.642 232 V HN 0.441 nan 8.190 nan 0.000 0.446 233 D N 0.326 120.751 120.400 0.041 0.000 2.218 233 D HA -0.090 4.547 4.640 -0.005 0.000 0.204 233 D C 1.891 178.230 176.300 0.066 0.000 0.976 233 D CA 1.479 55.506 54.000 0.045 0.000 0.853 233 D CB -0.169 40.649 40.800 0.029 0.000 0.939 233 D HN 0.485 nan 8.370 nan 0.000 0.481 234 A N -0.356 122.520 122.820 0.094 0.000 2.251 234 A HA 0.428 4.745 4.320 -0.005 0.000 0.209 234 A C 1.612 179.314 177.584 0.196 0.000 1.187 234 A CA 0.819 52.944 52.037 0.148 0.000 0.823 234 A CB -0.156 18.960 19.000 0.194 0.000 0.846 234 A HN 0.205 nan 8.150 nan 0.000 0.486 235 G N -1.651 107.254 108.800 0.175 0.000 2.182 235 G HA2 -0.279 3.679 3.960 -0.005 0.000 0.248 235 G HA3 -0.279 3.679 3.960 -0.005 0.000 0.248 235 G C -0.118 174.869 174.900 0.145 0.000 1.042 235 G CA 0.047 45.226 45.100 0.132 0.000 0.775 235 G HN 0.351 nan 8.290 nan 0.000 0.501 236 Y N 0.816 121.127 120.300 0.018 0.000 2.578 236 Y HA 0.167 4.715 4.550 -0.005 0.000 0.339 236 Y C 1.772 177.687 175.900 0.026 0.000 1.231 236 Y CA 0.351 58.463 58.100 0.020 0.000 1.461 236 Y CB 0.576 39.047 38.460 0.018 0.000 1.323 236 Y HN 0.212 nan 8.280 nan 0.000 0.590 237 D N 1.200 121.635 120.400 0.058 0.000 2.234 237 D HA 0.076 4.713 4.640 -0.005 0.000 0.205 237 D C 0.721 177.081 176.300 0.100 0.000 0.962 237 D CA 1.086 55.120 54.000 0.057 0.000 0.855 237 D CB 0.389 41.196 40.800 0.012 0.000 0.951 237 D HN 0.645 nan 8.370 nan 0.000 0.500 238 G N -0.025 108.861 108.800 0.144 0.000 2.718 238 G HA2 0.586 4.544 3.960 -0.005 0.000 0.295 238 G HA3 0.586 4.544 3.960 -0.005 0.000 0.295 238 G C -1.374 173.616 174.900 0.150 0.000 1.421 238 G CA -0.605 44.573 45.100 0.130 0.000 0.902 238 G HN -0.028 nan 8.290 nan 0.000 0.501 239 I N 0.759 121.375 120.570 0.076 0.000 2.545 239 I HA 0.419 4.586 4.170 -0.005 0.000 0.292 239 I C -0.532 175.580 176.117 -0.009 0.000 1.040 239 I CA -1.184 60.135 61.300 0.033 0.000 1.068 239 I CB 2.432 40.423 38.000 -0.014 0.000 1.251 239 I HN 0.117 nan 8.210 nan 0.000 0.424 240 V N 4.237 124.157 119.914 0.010 0.000 2.398 240 V HA 0.250 4.367 4.120 -0.005 0.000 0.286 240 V C 0.258 176.330 176.094 -0.037 0.000 1.026 240 V CA -0.443 61.851 62.300 -0.010 0.000 0.868 240 V CB 1.650 33.511 31.823 0.062 0.000 0.982 240 V HN 0.795 nan 8.190 nan 0.000 0.443 241 S N 4.368 120.006 115.700 -0.104 0.000 2.465 241 S HA 0.574 5.041 4.470 -0.005 0.000 0.279 241 S C 0.354 174.907 174.600 -0.077 0.000 1.201 241 S CA -0.352 57.780 58.200 -0.114 0.000 1.053 241 S CB 0.714 63.784 63.200 -0.217 0.000 0.953 241 S HN 1.045 nan 8.310 nan 0.000 0.488 242 A N 5.096 127.891 122.820 -0.041 0.000 2.666 242 A HA 0.590 4.907 4.320 -0.005 0.000 0.312 242 A C 0.843 178.319 177.584 -0.181 0.000 1.471 242 A CA -0.266 51.732 52.037 -0.065 0.000 1.134 242 A CB -0.695 18.330 19.000 0.042 0.000 1.129 242 A HN 0.956 nan 8.150 nan 0.000 0.539 243 G N 0.521 109.233 108.800 -0.146 0.000 2.547 243 G HA2 0.524 4.481 3.960 -0.005 0.000 0.291 243 G HA3 0.524 4.481 3.960 -0.005 0.000 0.291 243 G C 0.182 174.993 174.900 -0.147 0.000 1.211 243 G CA 0.099 45.111 45.100 -0.146 0.000 0.950 243 G HN 1.379 nan 8.290 nan 0.000 0.504 244 V N -1.167 118.685 119.914 -0.104 0.000 2.716 244 V HA 0.839 4.957 4.120 -0.005 0.000 0.304 244 V C 1.252 177.322 176.094 -0.040 0.000 1.053 244 V CA 0.336 62.589 62.300 -0.078 0.000 0.984 244 V CB 0.363 32.161 31.823 -0.042 0.000 1.021 244 V HN 2.239 nan 8.190 nan 0.000 0.467 245 G N 2.875 111.659 108.800 -0.027 0.000 2.611 245 G HA2 -0.374 3.583 3.960 -0.005 0.000 0.301 245 G HA3 -0.374 3.583 3.960 -0.005 0.000 0.301 245 G C 0.391 175.285 174.900 -0.011 0.000 1.233 245 G CA 0.717 45.812 45.100 -0.010 0.000 0.993 245 G HN 1.449 nan 8.290 nan 0.000 0.553 246 N N 2.851 121.551 118.700 0.000 0.000 3.178 246 N HA 0.421 5.158 4.740 -0.005 0.000 0.300 246 N C 1.359 176.866 175.510 -0.004 0.000 1.242 246 N CA 1.519 54.571 53.050 0.004 0.000 1.192 246 N CB -0.999 37.497 38.487 0.015 0.000 1.463 246 N HN 2.022 nan 8.380 nan 0.000 0.539 247 G N 1.391 110.177 108.800 -0.024 0.000 2.283 247 G HA2 -0.306 3.652 3.960 -0.005 0.000 0.280 247 G HA3 -0.306 3.652 3.960 -0.005 0.000 0.280 247 G C -0.011 174.854 174.900 -0.059 0.000 1.029 247 G CA -0.070 44.999 45.100 -0.051 0.000 0.840 247 G HN 0.552 nan 8.290 nan 0.000 0.505 248 N N -0.714 117.967 118.700 -0.031 0.000 2.493 248 N HA 0.663 5.401 4.740 -0.005 0.000 0.275 248 N C 0.290 175.786 175.510 -0.022 0.000 1.186 248 N CA -0.043 53.005 53.050 -0.002 0.000 0.978 248 N CB 1.136 39.645 38.487 0.036 0.000 1.184 248 N HN 0.268 nan 8.380 nan 0.000 0.487 249 L N 1.113 122.351 121.223 0.026 0.000 2.362 249 L HA 0.352 4.689 4.340 -0.005 0.000 0.271 249 L C -0.249 176.694 176.870 0.123 0.000 1.002 249 L CA -0.970 53.886 54.840 0.027 0.000 0.818 249 L CB 1.173 43.200 42.059 -0.054 0.000 1.298 249 L HN 0.424 nan 8.230 nan 0.000 0.420 250 Y N 1.865 122.145 120.300 -0.033 0.000 2.578 250 Y HA -0.070 4.477 4.550 -0.005 0.000 0.339 250 Y C 1.521 177.433 175.900 0.019 0.000 1.231 250 Y CA 0.212 58.288 58.100 -0.040 0.000 1.461 250 Y CB 0.798 39.175 38.460 -0.137 0.000 1.323 250 Y HN 0.666 nan 8.280 nan 0.000 0.590 251 K N 1.473 121.421 120.400 -0.753 0.000 2.059 251 K HA -0.234 4.083 4.320 -0.005 0.000 0.212 251 K C 1.998 178.473 176.600 -0.210 0.000 1.050 251 K CA 2.314 58.312 56.287 -0.481 0.000 0.927 251 K CB -0.232 31.858 32.500 -0.683 0.000 0.714 251 K HN 0.751 nan 8.250 nan 0.000 0.447 252 S N -0.246 115.375 115.700 -0.133 0.000 2.387 252 S HA -0.062 4.405 4.470 -0.005 0.000 0.226 252 S C 1.806 176.466 174.600 0.101 0.000 1.026 252 S CA 1.062 59.297 58.200 0.058 0.000 0.972 252 S CB 0.045 63.353 63.200 0.180 0.000 0.814 252 S HN 0.172 nan 8.310 nan 0.000 0.477 253 V N 1.083 121.082 119.914 0.142 0.000 2.379 253 V HA -0.101 4.016 4.120 -0.005 0.000 0.245 253 V C 1.884 178.032 176.094 0.091 0.000 1.044 253 V CA 1.434 63.787 62.300 0.087 0.000 1.036 253 V CB -0.678 31.182 31.823 0.060 0.000 0.664 253 V HN 0.452 nan 8.190 nan 0.000 0.453 254 F N 1.743 121.659 119.950 -0.057 0.000 2.075 254 F HA -0.178 4.346 4.527 -0.004 0.000 0.297 254 F C 2.178 177.953 175.800 -0.042 0.000 1.113 254 F CA 1.928 59.888 58.000 -0.066 0.000 1.218 254 F CB -0.617 38.319 39.000 -0.106 0.000 0.984 254 F HN 0.211 nan 8.300 nan 0.000 0.472 255 D N -0.512 120.044 120.400 0.261 0.000 2.116 255 D HA -0.177 4.460 4.640 -0.005 0.000 0.193 255 D C 2.314 178.695 176.300 0.134 0.000 0.998 255 D CA 2.187 56.273 54.000 0.143 0.000 0.836 255 D CB -0.727 40.098 40.800 0.041 0.000 0.951 255 D HN 0.266 nan 8.370 nan 0.000 0.449 256 T N 0.690 115.306 114.554 0.102 0.000 2.746 256 T HA -0.058 4.289 4.350 -0.005 0.000 0.267 256 T C 2.146 176.895 174.700 0.083 0.000 1.039 256 T CA 0.564 62.710 62.100 0.076 0.000 1.142 256 T CB -0.198 68.700 68.868 0.049 0.000 0.866 256 T HN 0.132 nan 8.240 nan 0.000 0.444 257 L N 0.576 121.842 121.223 0.072 0.000 2.156 257 L HA 0.015 4.352 4.340 -0.005 0.000 0.208 257 L C 3.033 180.053 176.870 0.251 0.000 1.095 257 L CA 0.956 55.827 54.840 0.053 0.000 0.770 257 L CB -0.661 41.292 42.059 -0.176 0.000 0.914 257 L HN 0.237 nan 8.230 nan 0.000 0.439 258 A N -0.239 122.778 122.820 0.328 0.000 1.898 258 A HA -0.173 4.144 4.320 -0.005 0.000 0.216 258 A C 2.367 180.078 177.584 0.212 0.000 1.181 258 A CA 2.212 54.437 52.037 0.313 0.000 0.620 258 A CB -0.812 18.320 19.000 0.219 0.000 0.819 258 A HN 0.336 nan 8.150 nan 0.000 0.442 259 T N 0.242 114.893 114.554 0.163 0.000 2.746 259 T HA -0.003 4.344 4.350 -0.005 0.000 0.267 259 T C 2.221 176.988 174.700 0.112 0.000 1.039 259 T CA 1.520 63.691 62.100 0.118 0.000 1.142 259 T CB -0.409 68.512 68.868 0.089 0.000 0.866 259 T HN 0.583 nan 8.240 nan 0.000 0.444 260 A N 1.449 124.340 122.820 0.117 0.000 1.902 260 A HA 0.155 4.472 4.320 -0.005 0.000 0.217 260 A C 2.641 180.297 177.584 0.120 0.000 1.181 260 A CA 1.799 53.897 52.037 0.102 0.000 0.623 260 A CB -1.086 17.964 19.000 0.083 0.000 0.818 260 A HN 0.500 nan 8.150 nan 0.000 0.443 261 A N -0.413 122.510 122.820 0.173 0.000 1.940 261 A HA -0.171 4.147 4.320 -0.005 0.000 0.219 261 A C 2.109 179.765 177.584 0.119 0.000 1.176 261 A CA 1.827 53.972 52.037 0.181 0.000 0.631 261 A CB -0.383 18.794 19.000 0.296 0.000 0.814 261 A HN 0.524 nan 8.150 nan 0.000 0.446 262 K N -0.697 119.766 120.400 0.105 0.000 2.217 262 K HA -0.059 4.259 4.320 -0.005 0.000 0.202 262 K C 1.375 178.013 176.600 0.063 0.000 1.051 262 K CA 1.429 57.759 56.287 0.073 0.000 0.952 262 K CB -0.109 32.433 32.500 0.070 0.000 0.736 262 K HN 0.674 nan 8.250 nan 0.000 0.453 263 T N -2.862 111.733 114.554 0.069 0.000 3.244 263 T HA 0.263 4.611 4.350 -0.005 0.000 0.254 263 T C 1.017 175.753 174.700 0.060 0.000 1.024 263 T CA 0.299 62.434 62.100 0.058 0.000 0.920 263 T CB 0.551 69.452 68.868 0.054 0.000 1.042 263 T HN 0.308 nan 8.240 nan 0.000 0.572 264 G N 0.702 109.542 108.800 0.066 0.000 2.195 264 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.224 264 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.224 264 G C 0.186 175.130 174.900 0.074 0.000 0.990 264 G CA -0.132 45.007 45.100 0.064 0.000 0.639 264 G HN 0.680 nan 8.290 nan 0.000 0.514 265 T N 1.968 116.572 114.554 0.083 0.000 2.870 265 T HA 0.560 4.907 4.350 -0.005 0.000 0.300 265 T C 0.744 175.499 174.700 0.092 0.000 0.989 265 T CA 0.601 62.754 62.100 0.088 0.000 1.139 265 T CB 1.468 70.390 68.868 0.090 0.000 0.920 265 T HN 1.323 nan 8.240 nan 0.000 0.537 266 A N 3.235 126.106 122.820 0.086 0.000 2.409 266 A HA 0.520 4.837 4.320 -0.005 0.000 0.267 266 A C 0.289 177.906 177.584 0.054 0.000 1.127 266 A CA -0.597 51.489 52.037 0.081 0.000 0.795 266 A CB 0.096 19.146 19.000 0.084 0.000 1.061 266 A HN 0.844 nan 8.150 nan 0.000 0.502 267 V N 3.573 123.513 119.914 0.043 0.000 2.487 267 V HA 0.729 4.846 4.120 -0.005 0.000 0.298 267 V C -0.809 175.193 176.094 -0.153 0.000 1.028 267 V CA -0.468 61.790 62.300 -0.070 0.000 0.860 267 V CB 1.521 33.234 31.823 -0.183 0.000 0.991 267 V HN 0.650 nan 8.190 nan 0.000 0.427 268 V N 7.198 126.990 119.914 -0.204 0.000 2.448 268 V HA 0.590 4.707 4.120 -0.005 0.000 0.295 268 V C 0.238 176.171 176.094 -0.268 0.000 1.025 268 V CA -0.709 61.431 62.300 -0.267 0.000 0.859 268 V CB 1.822 33.471 31.823 -0.290 0.000 0.988 268 V HN 0.945 nan 8.190 nan 0.000 0.431 269 R N 2.621 122.957 120.500 -0.272 0.000 2.202 269 R HA 0.583 4.920 4.340 -0.005 0.000 0.334 269 R C 0.048 176.271 176.300 -0.129 0.000 1.036 269 R CA 0.010 55.970 56.100 -0.232 0.000 0.878 269 R CB 1.521 31.693 30.300 -0.213 0.000 1.067 269 R HN 0.756 nan 8.270 nan 0.000 0.457 270 S N 1.133 116.779 115.700 -0.089 0.000 2.855 270 S HA 0.568 5.036 4.470 -0.005 0.000 0.308 270 S C -0.918 173.658 174.600 -0.040 0.000 1.077 270 S CA -0.558 57.627 58.200 -0.024 0.000 0.896 270 S CB 1.786 65.004 63.200 0.029 0.000 1.339 270 S HN 0.433 nan 8.310 nan 0.000 0.602 271 S N -0.599 115.090 115.700 -0.018 0.000 2.548 271 S HA 0.363 4.830 4.470 -0.005 0.000 0.276 271 S C 0.519 175.102 174.600 -0.029 0.000 1.129 271 S CA -0.685 57.492 58.200 -0.037 0.000 0.931 271 S CB 1.192 64.381 63.200 -0.019 0.000 1.068 271 S HN 0.765 nan 8.310 nan 0.000 0.480 272 R N 2.424 122.873 120.500 -0.085 0.000 2.285 272 R HA 0.093 4.430 4.340 -0.005 0.000 0.213 272 R C 0.061 176.366 176.300 0.009 0.000 1.068 272 R CA 0.548 56.621 56.100 -0.045 0.000 1.004 272 R CB -0.622 29.538 30.300 -0.235 0.000 0.873 272 R HN 0.375 nan 8.270 nan 0.000 0.467 273 V N 4.060 123.968 119.914 -0.009 0.000 2.521 273 V HA 0.054 4.171 4.120 -0.005 0.000 0.286 273 V C -1.068 175.035 176.094 0.016 0.000 1.034 273 V CA -1.155 61.148 62.300 0.005 0.000 1.045 273 V CB 1.398 33.218 31.823 -0.004 0.000 0.974 273 V HN 0.252 nan 8.190 nan 0.000 0.480 274 P HA -0.004 nan 4.420 nan 0.000 0.229 274 P C 0.475 177.782 177.300 0.011 0.000 1.160 274 P CA 0.775 63.887 63.100 0.021 0.000 0.777 274 P CB 0.183 31.893 31.700 0.017 0.000 0.814 275 T N -4.264 110.290 114.554 0.001 0.000 2.906 275 T HA 0.655 5.002 4.350 -0.005 0.000 0.295 275 T C -0.030 174.661 174.700 -0.016 0.000 1.075 275 T CA -0.095 61.998 62.100 -0.012 0.000 1.005 275 T CB 2.137 70.990 68.868 -0.025 0.000 1.136 275 T HN 0.294 nan 8.240 nan 0.000 0.498 276 G N 0.090 108.872 108.800 -0.030 0.000 2.663 276 G HA2 0.457 4.415 3.960 -0.005 0.000 0.686 276 G HA3 0.457 4.415 3.960 -0.005 0.000 0.686 276 G C -0.248 174.654 174.900 0.003 0.000 1.288 276 G CA -0.314 44.770 45.100 -0.027 0.000 0.836 276 G HN 1.698 nan 8.290 nan 0.000 0.584 277 A N 0.007 122.837 122.820 0.016 0.000 2.304 277 A HA 0.830 5.147 4.320 -0.005 0.000 0.301 277 A C 0.694 178.300 177.584 0.036 0.000 1.132 277 A CA 0.581 52.644 52.037 0.044 0.000 0.819 277 A CB 0.858 19.896 19.000 0.063 0.000 1.094 277 A HN 1.545 nan 8.150 nan 0.000 0.492 278 T N 2.524 117.103 114.554 0.042 0.000 2.729 278 T HA 0.458 4.806 4.350 -0.005 0.000 0.296 278 T C 0.697 175.420 174.700 0.038 0.000 0.928 278 T CA 0.341 62.458 62.100 0.028 0.000 1.045 278 T CB 0.029 68.905 68.868 0.013 0.000 0.902 278 T HN 0.900 nan 8.240 nan 0.000 0.500 279 T N 1.830 116.406 114.554 0.036 0.000 2.936 279 T HA 0.508 4.856 4.350 -0.005 0.000 0.282 279 T C 0.187 174.913 174.700 0.044 0.000 1.003 279 T CA -1.175 60.952 62.100 0.044 0.000 1.005 279 T CB 1.004 69.897 68.868 0.041 0.000 1.097 279 T HN 0.565 nan 8.240 nan 0.000 0.532 280 Q N 0.196 120.025 119.800 0.048 0.000 2.414 280 Q HA 0.270 4.607 4.340 -0.005 0.000 0.206 280 Q C -0.577 175.452 176.000 0.047 0.000 1.058 280 Q CA -0.825 55.008 55.803 0.050 0.000 1.025 280 Q CB 0.164 28.931 28.738 0.049 0.000 1.196 280 Q HN 0.769 nan 8.270 nan 0.000 0.586 281 D N -1.341 119.089 120.400 0.049 0.000 2.800 281 D HA -0.216 4.422 4.640 -0.005 0.000 0.232 281 D C -0.165 176.162 176.300 0.044 0.000 1.137 281 D CA 1.090 55.116 54.000 0.043 0.000 0.718 281 D CB -1.340 39.481 40.800 0.035 0.000 1.084 281 D HN 0.630 nan 8.370 nan 0.000 0.432 282 A N 0.292 123.143 122.820 0.053 0.000 3.078 282 A HA 0.375 4.692 4.320 -0.005 0.000 0.206 282 A C 1.477 179.099 177.584 0.063 0.000 1.967 282 A CA 0.001 52.068 52.037 0.051 0.000 1.845 282 A CB 0.428 19.456 19.000 0.046 0.000 1.345 282 A HN 0.041 nan 8.150 nan 0.000 0.393 283 E N -0.733 119.513 120.200 0.077 0.000 2.431 283 E HA 0.236 4.583 4.350 -0.005 0.000 0.200 283 E C -0.793 175.895 176.600 0.147 0.000 0.995 283 E CA -0.024 56.432 56.400 0.093 0.000 0.915 283 E CB 0.823 30.575 29.700 0.086 0.000 0.930 283 E HN 0.219 nan 8.360 nan 0.000 0.496 284 V N 2.153 122.167 119.914 0.167 0.000 2.435 284 V HA 0.100 4.218 4.120 -0.005 0.000 0.290 284 V C -0.284 175.946 176.094 0.226 0.000 1.030 284 V CA -0.825 61.630 62.300 0.258 0.000 0.881 284 V CB 1.641 33.605 31.823 0.235 0.000 0.983 284 V HN 0.014 nan 8.190 nan 0.000 0.445 285 D N 3.497 124.066 120.400 0.281 0.000 2.483 285 D HA 0.110 4.747 4.640 -0.005 0.000 0.220 285 D C 0.862 177.242 176.300 0.135 0.000 1.173 285 D CA -0.099 53.990 54.000 0.149 0.000 0.964 285 D CB 0.770 41.607 40.800 0.063 0.000 1.046 285 D HN 0.521 nan 8.370 nan 0.000 0.517 286 D N 2.573 123.044 120.400 0.118 0.000 2.144 286 D HA -0.169 4.468 4.640 -0.005 0.000 0.199 286 D C 1.718 178.010 176.300 -0.013 0.000 0.984 286 D CA 0.970 55.029 54.000 0.098 0.000 0.834 286 D CB 0.175 41.048 40.800 0.122 0.000 0.955 286 D HN 0.545 nan 8.370 nan 0.000 0.465 287 A N 1.180 123.983 122.820 -0.028 0.000 1.972 287 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 287 A C 2.101 179.597 177.584 -0.147 0.000 1.169 287 A CA 1.535 53.534 52.037 -0.063 0.000 0.635 287 A CB -0.428 18.546 19.000 -0.044 0.000 0.810 287 A HN 0.151 nan 8.150 nan 0.000 0.446 288 K N -1.655 118.596 120.400 -0.248 0.000 2.057 288 K HA -0.142 4.175 4.320 -0.005 0.000 0.206 288 K C 1.286 177.547 176.600 -0.565 0.000 1.050 288 K CA 1.628 57.645 56.287 -0.449 0.000 0.935 288 K CB -0.232 31.865 32.500 -0.672 0.000 0.715 288 K HN 0.550 nan 8.250 nan 0.000 0.439 289 Y N -0.750 119.355 120.300 -0.324 0.000 2.478 289 Y HA 0.260 4.807 4.550 -0.005 0.000 0.261 289 Y C 1.198 176.792 175.900 -0.510 0.000 1.127 289 Y CA 0.327 58.092 58.100 -0.558 0.000 1.288 289 Y CB 0.923 38.698 38.460 -1.141 0.000 1.084 289 Y HN 0.309 nan 8.280 nan 0.000 0.530 290 G N -0.125 108.561 108.800 -0.189 0.000 2.149 290 G HA2 -0.261 3.697 3.960 -0.005 0.000 0.235 290 G HA3 -0.261 3.697 3.960 -0.005 0.000 0.235 290 G C -0.281 174.697 174.900 0.130 0.000 1.018 290 G CA -0.395 44.689 45.100 -0.027 0.000 0.728 290 G HN 0.082 nan 8.290 nan 0.000 0.508 291 F N -0.688 119.279 119.950 0.027 0.000 2.380 291 F HA 0.733 5.257 4.527 -0.004 0.000 0.321 291 F C 0.768 176.530 175.800 -0.063 0.000 1.103 291 F CA -1.998 55.979 58.000 -0.037 0.000 1.067 291 F CB 1.587 40.544 39.000 -0.073 0.000 1.265 291 F HN -0.024 nan 8.300 nan 0.000 0.517 292 V N 1.297 121.250 119.914 0.065 0.000 2.555 292 V HA 0.706 4.824 4.120 -0.005 0.000 0.302 292 V C -0.188 175.807 176.094 -0.165 0.000 1.038 292 V CA -1.200 61.040 62.300 -0.100 0.000 0.887 292 V CB 1.385 33.041 31.823 -0.278 0.000 0.991 292 V HN 0.885 nan 8.190 nan 0.000 0.434 293 A N 2.794 125.550 122.820 -0.106 0.000 2.289 293 A HA 0.535 4.852 4.320 -0.005 0.000 0.298 293 A C 1.129 178.663 177.584 -0.084 0.000 1.208 293 A CA 0.232 52.224 52.037 -0.074 0.000 0.845 293 A CB 0.839 19.844 19.000 0.009 0.000 1.125 293 A HN 1.164 nan 8.150 nan 0.000 0.517 294 S N 2.618 118.289 115.700 -0.047 0.000 2.527 294 S HA 0.367 4.835 4.470 -0.005 0.000 0.222 294 S C 1.275 176.039 174.600 0.274 0.000 0.985 294 S CA 0.894 59.168 58.200 0.123 0.000 0.921 294 S CB -0.912 62.370 63.200 0.137 0.000 0.772 294 S HN 2.583 nan 8.310 nan 0.000 0.529 295 G N 1.627 110.523 108.800 0.160 0.000 2.552 295 G HA2 -0.369 3.588 3.960 -0.005 0.000 0.265 295 G HA3 -0.369 3.588 3.960 -0.005 0.000 0.265 295 G C 0.722 175.700 174.900 0.129 0.000 1.234 295 G CA 0.920 46.111 45.100 0.151 0.000 0.944 295 G HN 1.160 nan 8.290 nan 0.000 0.568 296 T N -0.439 114.194 114.554 0.131 0.000 3.163 296 T HA 0.334 4.681 4.350 -0.005 0.000 0.260 296 T C 1.323 176.066 174.700 0.073 0.000 1.156 296 T CA 1.045 63.206 62.100 0.101 0.000 1.072 296 T CB -0.319 68.633 68.868 0.141 0.000 0.937 296 T HN 0.652 nan 8.240 nan 0.000 0.528 297 L N 3.648 124.927 121.223 0.094 0.000 2.418 297 L HA 0.264 4.601 4.340 -0.005 0.000 0.274 297 L C 0.672 177.595 176.870 0.089 0.000 1.135 297 L CA -0.806 54.071 54.840 0.061 0.000 0.870 297 L CB -0.120 42.016 42.059 0.127 0.000 1.154 297 L HN 0.364 nan 8.230 nan 0.000 0.462 298 N N 4.758 123.491 118.700 0.056 0.000 2.326 298 N HA 0.127 4.864 4.740 -0.005 0.000 0.239 298 N C -2.122 173.450 175.510 0.103 0.000 1.301 298 N CA -1.502 51.590 53.050 0.070 0.000 0.909 298 N CB 0.027 38.550 38.487 0.059 0.000 1.156 298 N HN 0.142 nan 8.380 nan 0.000 0.462 299 P HA -0.230 nan 4.420 nan 0.000 0.215 299 P C 1.332 178.721 177.300 0.149 0.000 1.157 299 P CA 1.861 65.032 63.100 0.118 0.000 0.874 299 P CB -0.040 31.727 31.700 0.113 0.000 0.790 300 Q N 0.227 120.117 119.800 0.150 0.000 2.167 300 Q HA -0.133 4.204 4.340 -0.005 0.000 0.202 300 Q C 1.642 177.772 176.000 0.216 0.000 0.970 300 Q CA 1.574 57.486 55.803 0.181 0.000 0.855 300 Q CB -0.818 28.025 28.738 0.174 0.000 0.911 300 Q HN 0.297 nan 8.270 nan 0.000 0.438 301 K N 0.743 121.249 120.400 0.176 0.000 2.116 301 K HA 0.121 4.438 4.320 -0.005 0.000 0.203 301 K C 2.256 179.013 176.600 0.262 0.000 1.052 301 K CA 0.819 57.223 56.287 0.196 0.000 0.952 301 K CB -0.066 32.418 32.500 -0.027 0.000 0.729 301 K HN 0.258 nan 8.250 nan 0.000 0.446 302 A N 2.005 124.976 122.820 0.252 0.000 1.933 302 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 302 A C 2.111 179.916 177.584 0.367 0.000 1.175 302 A CA 1.476 53.749 52.037 0.392 0.000 0.628 302 A CB -0.490 18.746 19.000 0.393 0.000 0.814 302 A HN 0.257 nan 8.150 nan 0.000 0.444 303 R N -0.276 120.387 120.500 0.272 0.000 2.091 303 R HA -0.109 4.228 4.340 -0.005 0.000 0.238 303 R C 1.810 178.253 176.300 0.238 0.000 1.136 303 R CA 1.889 58.135 56.100 0.243 0.000 0.959 303 R CB -0.485 29.947 30.300 0.221 0.000 0.856 303 R HN 0.274 nan 8.270 nan 0.000 0.437 304 V N 1.289 121.356 119.914 0.254 0.000 2.295 304 V HA -0.236 3.881 4.120 -0.005 0.000 0.246 304 V C 2.285 178.363 176.094 -0.026 0.000 1.049 304 V CA 1.656 64.068 62.300 0.188 0.000 1.024 304 V CB -0.537 31.378 31.823 0.153 0.000 0.648 304 V HN 0.357 nan 8.190 nan 0.000 0.447 305 L N -0.488 120.700 121.223 -0.057 0.000 2.093 305 L HA -0.082 4.255 4.340 -0.005 0.000 0.208 305 L C 2.110 178.890 176.870 -0.150 0.000 1.085 305 L CA 1.736 56.396 54.840 -0.299 0.000 0.755 305 L CB -0.646 41.119 42.059 -0.490 0.000 0.904 305 L HN 0.291 nan 8.230 nan 0.000 0.435 306 L N -0.686 120.623 121.223 0.144 0.000 2.056 306 L HA -0.189 4.148 4.340 -0.005 0.000 0.207 306 L C 2.474 179.410 176.870 0.110 0.000 1.078 306 L CA 1.675 56.675 54.840 0.266 0.000 0.749 306 L CB -0.732 41.527 42.059 0.333 0.000 0.901 306 L HN 0.391 nan 8.230 nan 0.000 0.433 307 Q N -0.702 119.146 119.800 0.079 0.000 2.112 307 Q HA -0.243 4.094 4.340 -0.005 0.000 0.206 307 Q C 2.267 178.247 176.000 -0.034 0.000 0.987 307 Q CA 2.196 58.030 55.803 0.051 0.000 0.858 307 Q CB -0.307 28.492 28.738 0.102 0.000 0.905 307 Q HN 0.539 nan 8.270 nan 0.000 0.420 308 L N -0.425 120.674 121.223 -0.207 0.000 2.131 308 L HA -0.082 4.255 4.340 -0.005 0.000 0.206 308 L C 2.483 179.184 176.870 -0.282 0.000 1.087 308 L CA 0.624 55.196 54.840 -0.447 0.000 0.767 308 L CB -0.501 40.851 42.059 -1.178 0.000 0.917 308 L HN 0.181 nan 8.230 nan 0.000 0.441 309 A N -0.035 122.686 122.820 -0.166 0.000 1.940 309 A HA -0.202 4.115 4.320 -0.005 0.000 0.219 309 A C 2.071 179.740 177.584 0.141 0.000 1.176 309 A CA 1.438 53.557 52.037 0.136 0.000 0.631 309 A CB -0.554 18.570 19.000 0.207 0.000 0.814 309 A HN 0.268 nan 8.150 nan 0.000 0.446 310 L N 0.585 121.862 121.223 0.090 0.000 2.362 310 L HA -0.076 4.262 4.340 -0.005 0.000 0.219 310 L C 2.662 179.575 176.870 0.072 0.000 1.134 310 L CA 2.253 57.143 54.840 0.083 0.000 0.807 310 L CB -1.420 40.681 42.059 0.070 0.000 0.927 310 L HN 0.694 nan 8.230 nan 0.000 0.447 311 T N -4.723 109.875 114.554 0.074 0.000 3.085 311 T HA -0.066 4.282 4.350 -0.005 0.000 0.263 311 T C 1.476 176.230 174.700 0.090 0.000 1.127 311 T CA 0.526 62.671 62.100 0.075 0.000 1.103 311 T CB 0.156 69.070 68.868 0.077 0.000 0.921 311 T HN 0.302 nan 8.240 nan 0.000 0.510 312 Q N 0.179 120.050 119.800 0.119 0.000 2.431 312 Q HA 0.295 4.632 4.340 -0.005 0.000 0.244 312 Q C 0.829 176.876 176.000 0.079 0.000 0.880 312 Q CA 0.609 56.470 55.803 0.097 0.000 0.954 312 Q CB 1.010 29.819 28.738 0.118 0.000 1.105 312 Q HN 0.543 nan 8.270 nan 0.000 0.558 313 T N -0.744 113.867 114.554 0.094 0.000 2.830 313 T HA 0.342 4.689 4.350 -0.005 0.000 0.322 313 T C -0.854 173.898 174.700 0.086 0.000 1.501 313 T CA -0.492 61.657 62.100 0.083 0.000 1.036 313 T CB 1.454 70.374 68.868 0.087 0.000 1.379 313 T HN -0.123 nan 8.240 nan 0.000 0.493 314 K N 0.897 121.341 120.400 0.074 0.000 2.438 314 K HA 0.170 4.488 4.320 -0.005 0.000 0.206 314 K C -0.507 176.137 176.600 0.073 0.000 1.081 314 K CA -0.284 56.047 56.287 0.073 0.000 1.053 314 K CB 0.562 33.098 32.500 0.060 0.000 0.908 314 K HN 0.535 nan 8.250 nan 0.000 0.556 315 D N 2.444 122.887 120.400 0.071 0.000 2.339 315 D HA 0.045 4.683 4.640 -0.005 0.000 0.256 315 D C -1.627 174.720 176.300 0.078 0.000 1.214 315 D CA -2.066 51.974 54.000 0.066 0.000 0.877 315 D CB 1.443 42.277 40.800 0.057 0.000 1.111 315 D HN -0.141 nan 8.370 nan 0.000 0.478 316 P HA -0.196 nan 4.420 nan 0.000 0.216 316 P C 1.120 178.464 177.300 0.073 0.000 1.150 316 P CA 1.066 64.210 63.100 0.074 0.000 0.843 316 P CB 0.262 32.004 31.700 0.069 0.000 0.787 317 Q N -0.049 119.789 119.800 0.062 0.000 2.084 317 Q HA -0.160 4.177 4.340 -0.005 0.000 0.202 317 Q C 2.309 178.358 176.000 0.082 0.000 0.978 317 Q CA 1.547 57.387 55.803 0.061 0.000 0.844 317 Q CB -0.928 27.837 28.738 0.045 0.000 0.898 317 Q HN 0.469 nan 8.270 nan 0.000 0.426 318 Q N -0.154 119.699 119.800 0.087 0.000 2.079 318 Q HA -0.056 4.281 4.340 -0.005 0.000 0.200 318 Q C 2.181 178.276 176.000 0.158 0.000 0.974 318 Q CA 0.909 56.777 55.803 0.108 0.000 0.840 318 Q CB -0.056 28.739 28.738 0.095 0.000 0.898 318 Q HN 0.361 nan 8.270 nan 0.000 0.430 319 I N 0.237 120.907 120.570 0.167 0.000 2.252 319 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 319 I C 2.481 178.776 176.117 0.297 0.000 1.102 319 I CA 0.930 62.379 61.300 0.248 0.000 1.385 319 I CB -0.146 37.977 38.000 0.206 0.000 1.064 319 I HN 0.210 nan 8.210 nan 0.000 0.414 320 Q N 0.743 120.648 119.800 0.175 0.000 2.096 320 Q HA -0.257 4.080 4.340 -0.005 0.000 0.204 320 Q C 2.223 178.353 176.000 0.218 0.000 0.982 320 Q CA 1.745 57.647 55.803 0.165 0.000 0.850 320 Q CB -0.152 28.639 28.738 0.089 0.000 0.901 320 Q HN 0.340 nan 8.270 nan 0.000 0.422 321 Q N -0.208 119.698 119.800 0.176 0.000 2.124 321 Q HA -0.086 4.251 4.340 -0.005 0.000 0.202 321 Q C 2.194 178.310 176.000 0.193 0.000 0.977 321 Q CA 1.307 57.200 55.803 0.149 0.000 0.850 321 Q CB -0.229 28.574 28.738 0.107 0.000 0.901 321 Q HN 0.525 nan 8.270 nan 0.000 0.429 322 I N -0.354 120.390 120.570 0.289 0.000 2.226 322 I HA -0.268 3.900 4.170 -0.005 0.000 0.245 322 I C 1.762 178.101 176.117 0.370 0.000 1.100 322 I CA 1.007 62.553 61.300 0.409 0.000 1.374 322 I CB -0.270 37.992 38.000 0.436 0.000 1.057 322 I HN 0.061 nan 8.210 nan 0.000 0.413 323 F N 0.995 121.070 119.950 0.207 0.000 2.451 323 F HA -0.131 4.394 4.527 -0.004 0.000 0.299 323 F C 1.995 177.867 175.800 0.119 0.000 1.101 323 F CA 1.005 59.109 58.000 0.174 0.000 1.436 323 F CB -0.451 38.630 39.000 0.134 0.000 1.074 323 F HN 0.137 nan 8.300 nan 0.000 0.553 324 N N -0.665 118.169 118.700 0.224 0.000 2.412 324 N HA -0.008 4.729 4.740 -0.005 0.000 0.184 324 N C 1.298 176.797 175.510 -0.018 0.000 1.101 324 N CA 0.527 53.638 53.050 0.102 0.000 0.881 324 N CB 0.050 38.589 38.487 0.086 0.000 0.969 324 N HN 0.425 nan 8.380 nan 0.000 0.459 325 Q N -1.465 118.271 119.800 -0.107 0.000 2.288 325 Q HA 0.186 4.524 4.340 -0.005 0.000 0.256 325 Q C -0.355 175.270 176.000 -0.624 0.000 0.835 325 Q CA 0.198 55.759 55.803 -0.404 0.000 0.958 325 Q CB 0.946 29.320 28.738 -0.607 0.000 1.125 325 Q HN 0.220 nan 8.270 nan 0.000 0.513 326 Y N 0.000 120.325 120.300 0.041 0.000 2.660 326 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 326 Y CA 0.000 58.139 58.100 0.066 0.000 1.940 326 Y CB 0.000 38.515 38.460 0.092 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758